From 3b1770be8b2e7903562affc277dbeac1978b13b8 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Wed, 19 Nov 2025 18:18:23 +0100 Subject: [PATCH 01/29] playing around --- docs/src/getting-started/quickstart.rst | 9 +- examples/fine-tuning/02-fine-tuning.py | 170 + examples/fine-tuning/correct_composition.py | 102 + .../fine-tuning}/finetuning-example.rst | 14 +- examples/fine-tuning/ft-eval.xyz | 503 ++ examples/fine-tuning/ft-output.xyz | 5763 +++++++++++++++++ examples/fine-tuning/options-eval.yaml | 7 + examples/fine-tuning/options.yaml | 32 + examples/fine-tuning/output-ft.xyz | 1100 ++++ examples/fine-tuning/output-petmad.xyz | 1100 ++++ examples/fine-tuning/output.xyz | 1100 ++++ .../pbesol_Au_alloys_MAD_compatible.xyz | 5763 +++++++++++++++++ .../pbesol_Au_alloys_MAD_compatible_100.xyz | 476 ++ .../pbesol_alloys_MAD_compatible_reduced.xyz | 1 + examples/fine-tuning/pet-mad-eval.xyz | 503 ++ examples/fine-tuning/petmad-eval.xyz | 503 ++ examples/fine-tuning/petmad-output.xyz | 5763 +++++++++++++++++ examples/fine-tuning/test.ipynb | 7 + examples/fine-tuning/test2.ipynb | 312 + 19 files changed, 23224 insertions(+), 4 deletions(-) create mode 100644 examples/fine-tuning/02-fine-tuning.py create mode 100644 examples/fine-tuning/correct_composition.py rename {docs/src/getting-started => examples/fine-tuning}/finetuning-example.rst (87%) create mode 100644 examples/fine-tuning/ft-eval.xyz create mode 100644 examples/fine-tuning/ft-output.xyz create mode 100644 examples/fine-tuning/options-eval.yaml create mode 100644 examples/fine-tuning/options.yaml create mode 100644 examples/fine-tuning/output-ft.xyz create mode 100644 examples/fine-tuning/output-petmad.xyz create mode 100644 examples/fine-tuning/output.xyz create mode 100644 examples/fine-tuning/pbesol_Au_alloys_MAD_compatible.xyz create mode 100644 examples/fine-tuning/pbesol_Au_alloys_MAD_compatible_100.xyz create mode 120000 examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz create mode 100644 examples/fine-tuning/pet-mad-eval.xyz create mode 100644 examples/fine-tuning/petmad-eval.xyz create mode 100644 examples/fine-tuning/petmad-output.xyz create mode 100644 examples/fine-tuning/test.ipynb create mode 100644 examples/fine-tuning/test2.ipynb diff --git a/docs/src/getting-started/quickstart.rst b/docs/src/getting-started/quickstart.rst index 4251124e85..820d795850 100644 --- a/docs/src/getting-started/quickstart.rst +++ b/docs/src/getting-started/quickstart.rst @@ -8,6 +8,9 @@ Quickstart :start-after: :end-before: -For a more detailed description please checkout -our :ref:`label_basic_usage` and the rest of the -documentation. +.. note:: + + For a more detailed description on training please checkout + our :ref:`label_basic_usage` and the rest of the + documentation. If you want to fine-tune an existing model + check out :ref:`label_fine_tuning_concept` diff --git a/examples/fine-tuning/02-fine-tuning.py b/examples/fine-tuning/02-fine-tuning.py new file mode 100644 index 0000000000..f31a484d24 --- /dev/null +++ b/examples/fine-tuning/02-fine-tuning.py @@ -0,0 +1,170 @@ +r""" +.. _fine-tuning: + +Fine-tune a pre-trained model +============================= + +.. warning:: + + This section of the documentation is only relevant for PET model so far. + +This section describes the process of fine-tuning a pre-trained model to +adapt it to new tasks or datasets. Fine-tuning is a common technique used +in machine learning, where a model is trained on a large dataset and then +fine-tuned on a smaller dataset to improve its performance on specific tasks. +So far the fine-tuning capabilities are only available for PET model. + +There is a complete example in :ref:`Fine-tune example `. + +.. note:: + + Please note that the fine-tuning recommendations in this section are not universal + and require testing on your specific dataset to achieve the best results. You might + need to experiment with different fine-tuning strategies depending on your needs. + + +Basic Fine-tuning +----------------- + +The basic way to fine-tune a model is to use the ``mtt train`` command with the +available pre-trained model defined in an ``options.yaml`` file. In this case, all the +weights of the model will be adapted to the new dataset. In contrast to to the +training continuation, the optimizer and scheduler state will be reset. You can still +adjust the training hyperparameters in the ``options.yaml`` file, but the model +architecture will be taken from the checkpoint. + +To set the path to the pre-trained model checkpoint, you need to specify the +``read_from`` parameter in the ``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: "full" # This stands for the full fine-tuning + read_from: path/to/checkpoint.ckpt + +We recommend to use a lower learning rate than the one used for the original training, +as this will help stabilizing the training process. I.e. if the default learning rate is +``1e-4``, you can set it to ``1e-5`` or even lower, using the following in the +``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + learning_rate: 1e-5 + +Please note, that in the case of the basic fine-tuning, the composition model weights +will be taken from the checkpoint and not adapted to the new dataset. + +The basic fine-tuning strategy is a good choice in the case when the level of theory +which is used for the original training is the same, or at least similar to the one used +for the new dataset. However, since this is not always the case, we also provide more +advanced fine-tuning strategies described below. + + +Fine-tuning model Heads +----------------------- + +Adapting all the model weights to a new dataset is not always the best approach. If the +new dataset consist of the same or similar data computed with a slightly different level +of theory compared to the pre-trained models' dataset, you might want to keep the +learned representations of the crystal structures and only adapt the readout layers +(i.e. the model heads) to the new dataset. + +In this case, the ``mtt train`` command needs to be accompanied by the specific training +options in the ``options.yaml`` file. The following options need to be set: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: "heads" + read_from: path/to/checkpoint.ckpt + config: + head_modules: ['node_heads', 'edge_heads'] + last_layer_modules: ['node_last_layers', 'edge_last_layers'] + + +The ``method`` parameter specifies the fine-tuning method to be used and the +``read_from`` parameter specifies the path to the pre-trained model checkpoint. The +``head_modules`` and ``last_layer_modules`` parameters specify the modules to be +fine-tuned. Here, the ``node_*`` and ``edge_*`` modules represent different parts of the +model readout layers related to the atom-based and bond-based features. The +``*_last_layer`` modules are the last layers of the corresponding heads, implemented as +multi-layer perceptron (MLPs). You can select different combinations of the node and +edge heads and last layers to be fine-tuned. + +We recommend to first start the fine-tuning including all the modules listed above and +experiment with their different combinations if needed. You might also consider using a +lower learning rate, e.g. ``1e-5`` or even lower, to stabilize the training process. + + +LoRA Fine-tuning +---------------- + +If the conceptually new type of structures is introduced in the new dataset, tuning only +the model heads might not be sufficient. In this case, you might need to adapt the +internal representations of the crystal structures. This can be done using the LoRA +technique. However, in this case the model heads will be not adapted to the new dataset, +so conceptually the level of theory should be consistent with the one used for the +pre-trained model. + +What is LoRA? +^^^^^^^^^^^^^ + +LoRA (Low-Rank Adaptation) stands for a Parameter-Efficient Fine-Tuning (PEFT) +technique used to adapt pre-trained models to new tasks by introducing low-rank +matrices into the model's architecture. + +Given a pre-trained model with the weights matrix :math:`W_0`, LoRA introduces +low-rank matrices :math:`A` and :math:`B` of a rank :math:`r` such that the +new weights matrix :math:`W` is computed as: + +.. math:: + + W = W_0 + \frac{\alpha}{r} A B + +where :math:`\alpha` is a regularization factor that controls the influence +of the low-rank matrices on the model's weights. By adjusting the rank :math:`r` +and the regularization factor :math:`\alpha`, you can fine-tune the model +to achieve better performance on specific tasks. + +To use LoRA for fine-tuning, you need to provide the pre-trained model checkpoint with +the ``mtt train`` command and specify the LoRA parameters in the ``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: "lora" + read_from: path/to/pre-trained-model.ckpt + config: + alpha: 0.1 + rank: 4 + +These parameters control the rank of the low-rank matrices introduced by LoRA +(``rank``), and the regularization factor for the low-rank matrices (``alpha``). +By selecting the LoRA rank and the regularization factor, you can control the +amount of adaptation to the new dataset. Using lower values of the rank and +the regularization factor will lead to a more conservative adaptation, which can help +balancing the performance of the model on the original and new datasets. + +We recommend to start with the LoRA parameters listed above and experiment with +different values if needed. You might also consider using a lower learning rate, +e.g. ``1e-5`` or even lower, to stabilize the training process. + + +Fine-tuning on a new level of theory +------------------------------------ + +If the new dataset is computed with a totally different level of theory compared to the +pre-trained model, which includes, for instance, the different composition energies, or +you want to fine-tune the model on a completely new target, you might need to consider +the transfer learning approach and introduce a new target in the ``options.yaml`` file. +More details about this approach can be found in the :ref:`Transfer Learning +` section of the documentation. +""" diff --git a/examples/fine-tuning/correct_composition.py b/examples/fine-tuning/correct_composition.py new file mode 100644 index 0000000000..0725f97754 --- /dev/null +++ b/examples/fine-tuning/correct_composition.py @@ -0,0 +1,102 @@ +#!/usr/bin/env python + +from metatrain.pet import PET +import ase.io +import numpy as np + +from pet.data_preparation import get_self_contributions, get_compositional_features +import os + + +def get_self_energies( + structures: list[ase.Atoms], all_species: list[int], self_contributions: np.array +) -> np.array: + """Get self (composition) energies of structures.""" + + compositional_features = get_compositional_features(structures, all_species) + self_contributions_energies = [] + for i in range(len(structures)): + self_contributions_energies.append( + np.dot(compositional_features[i], self_contributions) + ) + return np.array(self_contributions_energies) + + +def correct_dataset_self_energy( + dataset_path: str, + pet_checkpoint_file: str, + energy_key: str = "energy", + forces_key: str = "forces", +) -> None: + """Correct the self energy of a dataset using a trained PET model. + + The corrected energies are computed as: + + E_corected = E_dataset + E_comp,dataset - E_comp,model + + The corrected energies are written to a new file with the suffix "_corrected" + """ + + # Load dataset and model + frames = ase.io.read(dataset_path, ":") + model = PET.load_checkpoint(pet_checkpoint_file) + + # Get all atomic types in dataset + dataset_atomic_types = sorted( + np.unique([atoms.get_atomic_numbers() for atoms in frames]) + ) + + # Compute self (composition) weights + dataset_self_contributions = get_self_contributions( + energy_key=energy_key, + train_structures=frames, + all_species=dataset_atomic_types, + ) + + # Compute self (composition) energies + self_energies_dataset = get_self_energies( + structures=frames, + all_species=dataset_atomic_types, + self_contributions=dataset_self_contributions, + ) + self_energies_model = get_self_energies( + structures=frames, + all_species=model.atomic_types, + self_contributions=model.pet.self_contributions, + ) + + # Correct energies + frames_correced = [] + for i_frame, atoms in enumerate(frames): + atoms_corrected = atoms.copy() + atoms_corrected.info[energy_key] = ( + atoms.info[energy_key] + - self_energies_dataset[i_frame] + + self_energies_model[i_frame] + ) + + frames_correced.append(atoms_corrected) + + # Write corrected dataset + base, ext = os.path.splitext(dataset_path) + ase.io.write(f"{base}_corrected{ext}", frames_correced) + + +if __name__ == "__main__": + + dataset_path = "../../../../pbesol_alloys_MAD_compatible.xyz" + pet_checkpoint_file = "pet-mad-v1.1.0.ckpt" + energy_key = "REF_energy" + forces_key = "REF_forces" + + correct_dataset_self_energy( + dataset_path=dataset_path, + pet_checkpoint_file=pet_checkpoint_file, + energy_key=energy_key, + forces_key=forces_key, + ) +Collapse + + + + diff --git a/docs/src/getting-started/finetuning-example.rst b/examples/fine-tuning/finetuning-example.rst similarity index 87% rename from docs/src/getting-started/finetuning-example.rst rename to examples/fine-tuning/finetuning-example.rst index f13ec6e556..8ea181cd2a 100644 --- a/docs/src/getting-started/finetuning-example.rst +++ b/examples/fine-tuning/finetuning-example.rst @@ -1,4 +1,4 @@ -.. _fine-tuning-example: +.. _label_fine_tuning_concept: Finetuning example ================== @@ -106,5 +106,17 @@ After setting up your ``options.yaml`` file, finetuning can then simply be run via ``mtt train options.yaml``. +For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. +Using ``mtt eval`` we can simply do this for both models: +.. code-block:: bash + mtt eval model.pt options-eval.yaml -o output-ft.xyz + mtt eval pet-mad-v1.1.0.pt options-eval.yaml -o output-petmad.xyz + +Remark: One can also evaluate models directly in python by loading them as MetatomicCalculators and evaluating +them with ASE. + +Now, we can use parity plots to assess that finetuning leaves us with a more accurate model. +.. code-block:: python + Further fine-tuning examples can be found in the `AtomisticCookbook `_ diff --git a/examples/fine-tuning/ft-eval.xyz b/examples/fine-tuning/ft-eval.xyz new file mode 100644 index 0000000000..791603e7a9 --- /dev/null +++ b/examples/fine-tuning/ft-eval.xyz @@ -0,0 +1,503 @@ +3 +Lattice="3.319520950317383 -0.0 0.0 -0.0 3.319520950317383 0.0 -1.6597604751586914 -1.6597604751586914 5.175168991088867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.43730354309082 pbc="T T T" +Ba 0.00000000 0.00000000 0.00000000 0.00034689 0.00363674 -0.00215385 +Ni 0.00000000 0.00000000 2.83045268 0.00011448 -0.00024311 -0.00555441 +Ni 1.65976048 1.65976048 2.34471631 -0.00046133 -0.00339367 0.00770830 +3 +Lattice="1.6763279438018799 -1.6763279438018799 1.6763279438018799 3.0653350353240967 3.0653350353240967 0.0 -3.0653350353240967 0.0 3.0653350353240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.737916946411133 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 0.00097327 -0.00182453 -0.00227459 +V -0.00640725 0.00640725 3.05892777 -0.00166300 -0.00309424 0.00578358 +V 1.68273520 1.38259983 1.68273520 0.00068976 0.00491878 -0.00350903 +3 +Lattice="2.3467421531677246 -2.3467421531677246 2.3467421531677246 2.943209648132324 2.943209648132324 -0.0 -2.943209648132324 -0.0 2.943209648132324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.97365951538086 pbc="T T T" +Sm 1.76331818 1.17989302 1.76331818 0.00057652 0.00502709 0.00048901 +Os 1.95562232 0.98758882 4.89883184 0.01146226 0.00628256 -0.00089936 +Os 0.97454631 -0.97454494 3.91775608 -0.01203877 -0.01130965 0.00041034 +3 +Lattice="2.615643262863159 0.0 0.0 0.0 2.615643262863159 0.0 -1.3078216314315796 -1.3078216314315796 8.185998916625977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.028621673583984 pbc="T T T" +Nd 0.00000000 0.00000000 0.00851967 0.00213648 -0.00268784 0.01139930 +Nd 0.00000000 0.00000000 5.44881248 -0.00107893 0.00049542 -0.01295745 +Nb 1.30782163 1.30782163 2.72866607 -0.00105755 0.00219244 0.00155817 +3 +Lattice="-1.3624414205551147 1.3624414205551147 -1.926816701889038 1.3624409437179565 -1.3624409437179565 -1.9268172979354858 -4.678328037261963 -4.678328514099121 1.9268170595169067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.337902069091797 pbc="T T T" +Pm 0.00000000 0.00000000 0.00000000 0.00726012 0.00821079 0.00184770 +Os -2.94064498 -2.94064498 0.00000000 -0.43792212 -0.43348673 -0.00625105 +Os -1.73768353 -1.73768306 -1.92681706 0.43066201 0.42527598 0.00440335 +3 +Lattice="3.761378526687622 0.0 0.0 0.0 3.761378526687622 -0.0 -1.880689263343811 -1.880689263343811 4.919428825378418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.951986312866211 pbc="T T T" +Er 0.00000000 0.00000000 0.12345934 -0.00053106 -0.00449907 -0.00197886 +Er 0.00000000 0.00000000 3.15616059 -0.00636096 0.00704148 -0.00316790 +Al 1.88068926 1.88068926 1.63980997 0.00689202 -0.00254242 0.00514677 +3 +Lattice="2.9061434268951416 0.0 -0.0 0.0 2.9061434268951416 0.0 -1.4530717134475708 -1.4530717134475708 5.716741561889648" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.894275665283203 pbc="T T T" +Tc 0.00000000 0.00000000 3.57362080 -0.00281922 0.00181609 0.42645249 +Tc 1.45307171 1.45307171 2.14312077 0.00413067 0.00066572 -0.43214282 +Hg 0.00000000 0.00000000 0.00000000 -0.00131142 -0.00248180 0.00569027 +3 +Lattice="3.4914979934692383 -0.0 0.0 -0.0 3.4914979934692383 0.0 -1.7457489967346191 -1.7457489967346191 11.585183143615723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.2262589931488037 pbc="T T T" +Ti 1.74574900 1.74574900 3.86172724 -0.00000000 -0.00000000 -0.00000000 +Xe 1.74574900 1.74574900 11.48392296 -0.00018109 -0.00145193 -0.02514510 +Xe 0.00000000 0.00000000 7.82471466 0.00018108 0.00145194 0.02514510 +3 +Lattice="3.211198568344116 0.0 0.0 -0.0 3.211198568344116 0.0 -1.605599284172058 -1.605599284172058 4.179919242858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62247657775879 pbc="T T T" +Ga 0.00000000 0.00000000 2.81231427 0.00188556 0.00417671 0.00361387 +Ga 1.60559928 1.60559928 1.36760509 -0.00045185 -0.00126518 -0.00908791 +Re 0.00000000 0.00000000 0.00000000 -0.00143369 -0.00291149 0.00547404 +3 +Lattice="1.36557137966156 -1.36557137966156 1.36557137966156 3.0807220935821533 3.0807220935821533 0.0 -3.0807220935821533 -0.0 3.0807220935821533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.695655822753906 pbc="T T T" +Li -0.34412110 0.34412110 2.73660088 0.00364034 -0.00074576 0.00053424 +Li 1.70969307 1.37102890 1.70969307 -0.00486790 0.00280568 0.00010290 +Ru 0.00000032 -0.00000032 0.00000032 0.00122757 -0.00205991 -0.00063712 +3 +Lattice="3.1958072185516357 -0.0 0.0 -0.0 3.1958072185516357 0.0 -1.5979036092758179 -1.5979036092758179 6.452485084533691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.154726028442383 pbc="T T T" +La 0.00000000 0.00000000 0.68816441 0.00283255 -0.00035295 0.02954042 +La 0.00000000 0.00000000 3.61349249 -0.00031525 0.00032459 -0.02811021 +N 1.59790361 1.59790361 2.15082836 -0.00251730 0.00002836 -0.00143029 +2 +Lattice="-2.094250440597534 2.094250440597534 -1.6390308141708374 2.094250440597534 -2.094250440597534 -1.6390308141708374 -3.895812511444092 -3.895812511444092 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.3685736656188965 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 -0.00065456 0.00345929 0.00186744 +Xe -1.94790626 -1.94790626 -1.63903081 0.00065456 -0.00345929 -0.00186741 +2 +Lattice="3.8298025131225586 0.0 0.0 0.0 3.8298025131225586 0.0 0.0 0.0 3.8298025131225586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.92358112335205 pbc="T T T" +Gd 1.91490126 1.91490126 1.91490126 0.00070798 0.00275797 0.00026434 +Bi 0.00000000 0.00000000 0.00000000 -0.00070798 -0.00275797 -0.00026434 +2 +Lattice="3.1887214183807373 -0.0 -0.0 0.0 3.1887214183807373 0.0 0.0 0.0 3.1887214183807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.520526885986328 pbc="T T T" +Sc 1.59436071 1.59436071 1.59436071 0.00200230 0.00087062 0.00000913 +Ir 0.00000000 0.00000000 0.00000000 -0.00200233 -0.00087063 -0.00000911 +3 +Lattice="3.5827956199645996 -0.0 -0.0 -0.0 3.5827956199645996 -0.0 -1.7913978099822998 -1.7913978099822998 11.410103797912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.4802680015563965 pbc="T T T" +Ca 3.58279562 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +He 0.00000000 0.00000000 6.51818323 0.00045256 -0.00026457 0.01162810 +He 1.79139781 1.79139781 4.89192104 -0.00045256 0.00026457 -0.01162810 +2 +Lattice="-2.0449814796447754 2.0449814796447754 -2.8920793533325195 2.0449821949005127 -2.0449821949005127 -2.892078399658203 -3.3924431800842285 -3.3924431800842285 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.300023317337036 pbc="T T T" +Rb 0.00000000 0.00000000 0.00000000 -0.00062061 -0.00112827 0.00401689 +Tl -1.69622135 -1.69622195 -2.89207888 0.00062061 0.00112827 -0.00401688 +3 +Lattice="1.5118452310562134 -1.5118452310562134 1.5118452310562134 2.938154458999634 2.938154458999634 0.0 -2.938154458999634 0.0 2.938154458999634" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.0214900970459 pbc="T T T" +Cu 1.48333347 1.45482075 1.48333323 0.00035307 0.00304302 0.00181287 +Rh 0.10055076 2.83760357 3.03870511 -0.00327085 -0.00709295 -0.00849350 +Rh -0.07203829 0.07203803 2.86611605 0.00291777 0.00404994 0.00668063 +3 +Lattice="-1.7052899599075317 1.7052899599075317 -1.7040033340454102 1.7052899599075317 -1.7052899599075317 -1.7040033340454102 -4.672766208648682 -4.672766208648682 1.7040033340454102" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.910921096801758 pbc="T T T" +Sb 0.00000000 0.00000000 -3.40800595 0.00150177 0.00367916 0.00198131 +W -3.01101923 -3.01101923 0.00000089 -0.22662154 -0.21084186 0.00854805 +W -1.66174710 -1.66174710 -1.70400250 0.22511975 0.20716269 -0.01052937 +3 +Lattice="3.3517515659332275 0.0 -0.0 0.0 3.3517515659332275 -0.0 -1.6758757829666138 -1.6758757829666138 7.028389930725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.140992164611816 pbc="T T T" +Ni 1.67587578 1.67587578 2.34279656 0.00161581 0.00052044 0.00519602 +I 0.00000000 0.00000000 0.67538095 0.00626730 -0.00166611 -0.30986893 +I 0.00000000 0.00000000 4.01021242 -0.00788304 0.00114572 0.30467293 +3 +Lattice="1.8006020784378052 -1.8006020784378052 1.8006020784378052 2.34724497795105 2.34724497795105 -0.0 -2.34724497795105 0.0 2.34724497795105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.727479934692383 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 0.01039588 -0.01407047 -0.01691073 +O 0.67670715 -0.67670715 3.02395225 0.00831318 0.01041097 -0.00036331 +O 1.12389493 1.22335017 1.12389493 -0.01870910 0.00365954 0.01727399 +3 +Lattice="-1.6204107999801636 1.6204107999801636 -1.3408786058425903 1.6204107999801636 -1.6204107999801636 -1.3408786058425903 -4.775290489196777 -4.775290489196777 1.3408786058425903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.77715301513672 pbc="T T T" +Li -3.15488005 -6.39570093 0.00000000 -0.00352461 -0.00085769 0.00238937 +Ir -3.20120883 -3.20120835 0.00000000 0.06372532 0.05557968 -0.00091164 +Ir -1.57408226 -1.57408178 -1.34087861 -0.06020069 -0.05472197 -0.00147767 +3 +Lattice="3.231633424758911 -0.0 -0.0 -0.0 3.231633424758911 -0.0 -1.6158167123794556 -1.6158167123794556 6.766179084777832" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.273082733154297 pbc="T T T" +Ce 0.00000000 0.00000000 4.53303337 -0.00003827 0.00190464 -0.01142031 +Ce 1.61581671 1.61581671 2.23314571 -0.00461790 0.00188592 0.00191971 +Pr 0.00000000 0.00000000 0.00000000 0.00465617 -0.00379056 0.00950059 +3 +Lattice="2.4588935375213623 -2.4588935375213623 2.4588935375213623 1.9361118078231812 1.9361118078231812 -0.0 -1.9361118078231812 -0.0 1.9361118078231812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.526681900024414 pbc="T T T" +Zn 1.93611264 1.93611264 0.00000000 -0.00273672 -0.00567486 0.00209607 +H 1.24440885 -1.24440718 3.18051982 -0.00139467 0.00277856 0.00033848 +H 1.21448624 0.72162718 1.21448541 0.00413141 0.00289632 -0.00243453 +3 +Lattice="1.831897497177124 -1.831897497177124 1.831897497177124 4.696647644042969 4.696647644042969 0.0 -4.696647644042969 0.0 4.696647644042969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.6829261779785156 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 -0.00298021 -0.00196893 -0.00454255 +Kr 0.18029770 -0.18029770 4.87694550 0.00121918 -0.00350653 0.00323165 +Kr 1.65159976 3.04504800 1.65159976 0.00176106 0.00547545 0.00131089 +3 +Lattice="1.779396653175354 -1.779396653175354 1.779396653175354 4.457633972167969 4.457633972167969 0.0 -4.457633972167969 -0.0 4.457633972167969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.45062828063964844 pbc="T T T" +Ar -1.48587751 1.48587751 2.97175622 -0.00061233 -0.00248724 -0.00061305 +Ar 1.48587763 2.97175622 1.48587739 0.00380288 0.00304320 -0.00071497 +Cd 0.00000011 -0.00000011 -0.00000022 -0.00319055 -0.00055596 0.00132804 +3 +Lattice="3.5499796867370605 -0.0 0.0 -0.0 3.5499796867370605 0.0 -1.7749898433685303 -1.7749898433685303 6.062854766845703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.15959644317627 pbc="T T T" +Sn 0.00000000 0.00000000 0.00000000 0.00278294 0.00217486 -0.00869008 +Cl 0.00000000 0.00000000 4.46172476 0.00421986 -0.00006758 -0.03383972 +Cl 1.77498984 1.77498984 1.60112989 -0.00700278 -0.00210727 0.04252984 +3 +Lattice="3.544924020767212 -0.0 0.0 0.0 3.544924020767212 0.0 -1.772462010383606 -1.772462010383606 9.5029296875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.130791664123535 pbc="T T T" +Sn 0.00000000 0.00000000 5.71283197 -0.00393164 0.00289971 -0.75251424 +Sn 1.77246201 1.77246201 3.79009795 0.00393164 -0.00289971 0.75251424 +Xe 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-1.5163036584854126 1.5163036584854126 -2.144376516342163 1.5163031816482544 -1.5163031816482544 -2.1443772315979004 -2.1443769931793213 -2.1443769931793213 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.679278373718262 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 -0.00482704 0.00282743 -0.00089259 +Rh -1.07218874 -1.07218826 -2.14437675 0.00482703 -0.00282744 0.00089263 +3 +Lattice="-1.541791319847107 1.541791319847107 -2.1804919242858887 1.5417908430099487 -1.5417908430099487 -2.180492639541626 -2.9804394245147705 -2.9804399013519287 2.180492401123047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.042661666870117 pbc="T T T" +Hf -1.98695898 -1.98695898 0.00000000 0.00098289 -0.00282365 -0.00143196 +Co -0.97011364 -0.97011316 -2.18049240 -0.00200904 -0.00184765 -0.00096628 +Co -0.02336485 -0.02336485 0.00000000 0.00102617 0.00467134 0.00239822 +3 +Lattice="2.4522387981414795 -0.0 0.0 -0.0 2.4522387981414795 0.0 -1.2261193990707397 -1.2261193990707397 5.001511573791504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.17909049987793 pbc="T T T" +V 0.00000000 0.00000000 0.00000000 -0.00662391 -0.01601802 -0.00476738 +O 0.00000000 0.00000000 3.91500711 0.00217864 0.01007988 0.22004521 +O 1.22611940 1.22611940 1.08650458 0.00444511 0.00593844 -0.21527767 +3 +Lattice="-1.0523167848587036 1.0523167848587036 -1.4892747402191162 1.0523167848587036 -1.0523167848587036 -1.4892747402191162 -7.2107672691345215 -7.2107672691345215 1.4892747402191162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4439938068389893 pbc="T T T" +F -2.44751000 -2.44751000 -1.48927498 -0.08042119 -0.08101889 -0.00018357 +F -7.16684675 -7.16684675 -1.48927498 0.08349887 0.08245871 0.00006514 +Ne -4.80717850 -4.80717850 -0.00000021 -0.00307769 -0.00143978 0.00011843 +2 +Lattice="3.502943515777588 0.0 -0.0 0.0 3.502943515777588 -0.0 0.0 -0.0 3.502943515777588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.242667198181152 pbc="T T T" +Se 1.75147176 1.75147176 1.75147176 0.00028832 -0.00122968 -0.00265345 +Br 0.00000000 0.00000000 0.00000000 -0.00028834 0.00122968 0.00265345 +2 +Lattice="-1.6472975015640259 1.6472975015640259 -2.32962965965271 1.6472969055175781 -1.6472969055175781 -2.3296303749084473 -2.3296306133270264 -2.3296306133270264 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.583892822265625 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 0.00184446 0.00072235 -0.00233944 +Pb -1.16481555 -1.16481507 -2.32963014 -0.00184442 -0.00072235 0.00233942 +3 +Lattice="-1.2893285751342773 1.2893285751342773 -1.8234102725982666 1.2893280982971191 -1.2893280982971191 -1.8234108686447144 -7.7400383949279785 -7.740038871765137 1.8234105110168457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.276510238647461 pbc="T T T" +As -5.16002607 -5.16002607 0.00000000 -0.00518873 -0.00531011 0.00223988 +Ne -2.31597376 -2.31597328 -1.82341051 -0.00049607 0.00150769 0.00067188 +Ne -0.26403975 -0.26403975 0.00000000 0.00568481 0.00380241 -0.00291177 +3 +Lattice="-1.6919066905975342 1.6919066905975342 -2.3899364471435547 1.6919060945510864 -1.6919060945510864 -2.389937162399292 -5.13467264175415 -5.134673595428467 2.389936923980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.354011535644531 pbc="T T T" +Mg -3.44276810 -6.82658100 -0.00000037 -0.00119298 0.00333458 -0.00041009 +Bi -3.65093756 -3.65093756 0.00000000 0.02067368 0.01203221 0.00107228 +Bi -1.48373866 -1.48373818 -2.38993692 -0.01948071 -0.01536679 -0.00066220 +3 +Lattice="-1.6918838024139404 1.6918838024139404 -2.3926753997802734 1.6918833255767822 -1.6918833255767822 -2.3926761150360107 -5.0172343254089355 -5.017234802246094 2.3926758766174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92108917236328 pbc="T T T" +Nb 1.69188333 -1.69188333 -2.39267540 0.00139114 -0.00035448 0.00009521 +Te -3.88299084 -3.88299084 0.00000068 0.90423453 0.90639210 -0.00091684 +Te -1.13424385 -1.13424337 -2.39267516 -0.90562564 -0.90603763 0.00082162 +3 +Lattice="2.994807243347168 -0.0 0.0 -0.0 2.994807243347168 0.0 -1.497403621673584 -1.497403621673584 4.545950412750244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.27555274963379 pbc="T T T" +V 1.49740362 1.49740362 1.51531649 0.00002542 -0.00004691 -0.00504392 +Tc 0.00000000 0.00000000 0.06118242 0.00546904 0.00403131 0.00057733 +Tc 0.00000000 0.00000000 2.96945047 -0.00549444 -0.00398441 0.00446655 +3 +Lattice="4.664098739624023 -0.0 -0.0 -0.0 4.664098739624023 -0.0 -2.3320493698120117 -2.3320493698120117 5.072357177734375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.259411811828613 pbc="T T T" +K 0.00000000 0.00000000 3.53053212 -0.00091404 -0.00102859 -0.04224481 +K 2.33204937 2.33204937 1.54182518 0.00099974 -0.00378534 0.03951850 +Te 0.00000000 0.00000000 0.00000000 -0.00008570 0.00481393 0.00272628 +3 +Lattice="3.832948923110962 0.0 0.0 -0.0 3.832948923110962 0.0 -1.916474461555481 -1.916474461555481 6.864635944366455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.99560260772705 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 -0.00087033 0.00214899 -0.00017477 +I 0.00000000 0.00000000 5.04812002 0.00279095 -0.00074066 0.00625657 +I 1.91647446 1.91647446 1.81651592 -0.00192064 -0.00140831 -0.00608182 +3 +Lattice="3.2456064224243164 -0.0 -0.0 -0.0 3.2456064224243164 -0.0 -1.6228032112121582 -1.6228032112121582 5.833318710327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.250526428222656 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 0.00182079 0.00000734 0.00634738 +V 0.00000000 0.00000000 3.34327698 -0.01346619 -0.00089021 -0.00193932 +V 1.62280321 1.62280321 2.49004149 0.01164538 0.00088283 -0.00440807 +3 +Lattice="2.698544979095459 -2.698544979095459 2.698544979095459 2.872373104095459 2.872373104095459 0.0 -2.872373104095459 -0.0 2.872373104095459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.39602279663086 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00115814 0.00368717 0.00003768 +Tc 0.29670736 -0.29670736 3.16908050 0.01169591 -0.00962998 -0.00151540 +Tc 2.40183759 0.47053567 2.40183759 -0.01285404 0.00594282 0.00147773 +3 +Lattice="3.9756240844726562 -0.0 -0.0 -0.0 3.9756240844726562 -0.0 -1.9878120422363281 -1.9878120422363281 4.913969039916992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.60403823852539 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 0.00128436 0.00328229 0.00773320 +Sb 0.00000000 0.00000000 3.39982867 0.00512004 -0.00245193 0.00164019 +Sb 1.98781204 1.98781204 1.51414049 -0.00640440 -0.00083034 -0.00937340 +3 +Lattice="1.824049472808838 -1.824049472808838 1.824049472808838 3.2168986797332764 3.2168986797332764 -0.0 -3.2168986797332764 -0.0 3.2168986797332764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.350828170776367 pbc="T T T" +Sc 0.22184891 -0.22184891 3.43874884 0.00812295 -0.00416559 0.00804391 +Sc 1.60219967 1.61469901 1.60220098 -0.01204656 0.00564695 -0.00950066 +Pd -0.00000043 0.00000043 0.00000086 0.00392358 -0.00148135 0.00145675 +3 +Lattice="3.4234249591827393 -0.0 0.0 0.0 3.4234249591827393 -0.0 -1.7117124795913696 -1.7117124795913696 5.037437915802002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.49439811706543 pbc="T T T" +Nd 0.00000000 0.00000000 -0.31341210 0.00046097 -0.00442302 0.00346066 +Nd 0.00000000 0.00000000 3.67170477 -0.00053081 0.00234106 -0.00205145 +Al 1.71171248 1.71171248 1.67914641 0.00006983 0.00208198 -0.00140922 +3 +Lattice="3.7550618648529053 0.0 0.0 0.0 3.7550618648529053 -0.0 -1.8775309324264526 -1.8775309324264526 4.336762428283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.167783737182617 pbc="T T T" +Ho 0.00000000 0.00000000 0.14304203 0.00247775 -0.00163898 -0.33371764 +Ho 0.00000000 0.00000000 2.74813342 0.00349835 -0.00174065 0.33439752 +Si 1.87753093 1.87753093 1.44558775 -0.00597611 0.00337964 -0.00067984 +3 +Lattice="3.0262091159820557 -0.0 -0.0 0.0 3.0262091159820557 0.0 -1.5131045579910278 -1.5131045579910278 5.362575054168701" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.297727584838867 pbc="T T T" +Ce 0.00000000 0.00000000 0.00000000 -0.00205608 -0.00738537 0.00794399 +Cu 0.00000000 0.00000000 3.27544045 0.00007591 0.00599047 -0.18292919 +Cu 1.51310456 1.51310456 2.08713484 0.00198018 0.00139491 0.17498517 +3 +Lattice="2.998012065887451 0.0 -0.0 -0.0 2.998012065887451 -0.0 -1.4990060329437256 -1.4990060329437256 4.317602634429932" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.870271682739258 pbc="T T T" +Mn 0.00000000 0.00000000 0.00000000 0.00089582 -0.00260916 -0.00286420 +Al 0.00000000 0.00000000 3.00534272 0.00008073 0.00380265 0.00213064 +Al 1.49900603 1.49900603 1.31225967 -0.00097654 -0.00119351 0.00073356 +3 +Lattice="3.288438558578491 -0.0 0.0 -0.0 3.288438558578491 0.0 -1.6442192792892456 -1.6442192792892456 9.656332969665527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.55564022064209 pbc="T T T" +Hf 1.64421928 1.64421928 8.95796680 -0.00009695 -0.00745409 0.00751418 +Hf 0.00000000 0.00000000 7.13592100 0.00009701 0.00745407 -0.00751418 +Xe 1.64421928 1.64421928 3.21877718 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.6341562271118164 0.0 0.0 0.0 3.6341562271118164 0.0 -1.8170781135559082 -1.8170781135559082 7.187903881072998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.3181936740875244 pbc="T T T" +Cl 1.81707811 1.81707811 5.99258709 -0.00618995 -0.00024738 0.00171075 +Cl 0.00000000 0.00000000 5.98725128 0.00184191 -0.00290001 0.00048352 +Ne 1.81707811 1.81707811 2.39596725 0.00434804 0.00314739 -0.00219427 +2 +Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.50705337524414 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 0.00136569 -0.00067033 0.00118930 +Au -1.41158009 -1.41158056 -1.98067141 -0.00136569 0.00067033 -0.00118929 +3 +Lattice="-1.5648798942565918 1.5648798942565918 -1.320430874824524 1.5648798942565918 -1.5648798942565918 -1.320430874824524 -9.73727035522461 -9.73727035522461 1.320430874824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.635602951049805 pbc="T T T" +He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ru -5.63100338 -5.63100338 0.00000000 0.01335001 0.00423822 0.00311645 +Ru -4.10626745 -4.10626745 -1.32043087 -0.01335007 -0.00423828 -0.00311645 +3 +Lattice="1.9846553802490234 -1.9846553802490234 1.9846553802490234 3.7738304138183594 3.7738304138183594 0.0 -3.7738304138183594 0.0 3.7738304138183594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.011504173278809 pbc="T T T" +Gd 1.91949606 1.85433578 1.91949606 0.00217811 -0.00029707 0.00170047 +Pb 1.82629752 -1.82629609 1.82629752 0.00316870 -0.00509400 -0.00029748 +Pb 0.22351953 -0.22351815 3.99734998 -0.00534682 0.00539107 -0.00140300 +3 +Lattice="1.7186259031295776 -1.7186259031295776 1.7186259031295776 3.496443748474121 3.496443748474121 0.0 -3.496443748474121 0.0 3.496443748474121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.015609741210938 pbc="T T T" +Hf 0.09785058 -0.09785058 0.09785058 0.00562889 -0.00212992 0.00127524 +Hf -0.11758081 0.11758081 3.37886310 -0.00512897 0.00004865 -0.00041215 +Cd 1.73835683 1.75808704 1.73835683 -0.00049992 0.00208128 -0.00086310 +3 +Lattice="2.3836023807525635 -0.0 -0.0 0.0 2.3836023807525635 0.0 -1.1918011903762817 -1.1918011903762817 12.338167190551758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.774536609649658 pbc="T T T" +Ne 0.00000000 0.00000000 7.69374990 0.00011064 -0.00021588 0.00215555 +Ne 1.19180107 1.19180107 4.64441681 -0.00011064 0.00021588 -0.00215556 +P 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.832535743713379 1.832535743713379 -1.6349656581878662 1.832535743713379 -1.832535743713379 -1.6349656581878662 -5.548013687133789 -5.548013687133789 1.6349656581878662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.86894702911377 pbc="T T T" +Cs -3.69867659 -3.69867659 0.00000000 0.00257097 0.00176243 0.00228869 +V -1.46460617 -1.46460617 -1.63496566 0.05404045 0.05602404 0.01407146 +V -0.38473320 -0.38473320 0.00000000 -0.05661140 -0.05778650 -0.01636013 +2 +Lattice="-1.3891373872756958 1.3891373872756958 -1.963841199874878 1.389137864112854 -1.389137864112854 -1.9638406038284302 -2.767516613006592 -2.767516613006592 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.374970436096191 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00246759 0.00344640 -0.00176926 +Ga -1.38375807 -1.38375843 -1.96384084 -0.00246759 -0.00344640 0.00176924 +2 +Lattice="3.512155532836914 0.0 -0.0 0.0 3.512155532836914 -0.0 0.0 -0.0 3.512155532836914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.459918975830078 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.00475615 0.00344900 -0.00190497 +Ti 1.75607777 1.75607777 1.75607777 -0.00475618 -0.00344898 0.00190496 +3 +Lattice="1.4707332849502563 -1.4707332849502563 1.4707332849502563 3.178264856338501 3.178264856338501 -0.0 -3.178264856338501 0.0 3.178264856338501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.955598831176758 pbc="T T T" +Zn 0.00000000 3.17826557 3.17826557 0.00149960 0.00054705 0.00004385 +Si -0.32405499 0.32405579 2.85421062 -0.00542847 0.00281506 0.00475729 +Si 1.79478824 1.38347733 1.79478908 0.00392887 -0.00336210 -0.00480114 +3 +Lattice="2.8695056438446045 0.0 0.0 0.0 2.8695056438446045 -0.0 -1.4347528219223022 -1.4347528219223022 5.139025688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.680747032165527 pbc="T T T" +Ge 0.00000000 0.00000000 0.44840553 -0.00326819 -0.00027328 -0.05262282 +Ge 0.00000000 0.00000000 2.97761106 -0.00003490 0.00061628 0.04085353 +C 1.43475282 1.43475282 1.71300828 0.00330308 -0.00034299 0.01176930 +3 +Lattice="1.8781200647354126 -1.8781200647354126 1.8781200647354126 3.9781250953674316 3.9781250953674316 0.0 -3.9781250953674316 0.0 3.9781250953674316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.252754211425781 pbc="T T T" +Sn 1.95208180 2.02604270 1.95208180 -0.00048817 -0.00071742 -0.00175154 +Bi 1.56509924 -1.56509984 1.56509924 -0.00011833 0.00346794 0.00343087 +Bi 0.23905946 -0.23906010 4.21718454 0.00060649 -0.00275053 -0.00167934 +3 +Lattice="3.5547101497650146 -0.0 -0.0 -0.0 3.5547101497650146 0.0 -1.7773550748825073 -1.7773550748825073 4.539237976074219" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.43390941619873 pbc="T T T" +Li 1.77735507 1.77735507 1.51307952 0.00273134 -0.00208632 0.00378295 +As 1.77735507 1.77735507 4.20385027 -0.00099735 -0.00084291 -0.01857674 +As 0.00000000 0.00000000 3.36154628 -0.00173400 0.00292925 0.01479378 +3 +Lattice="-1.6216062307357788 1.6216062307357788 -1.6003013849258423 1.6216062307357788 -1.6216062307357788 -1.6003013849258423 -4.568068981170654 -4.568068981170654 1.6003013849258423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.902114868164062 pbc="T T T" +V -1.39272594 -1.39272594 -1.60030055 0.02644433 0.02241184 0.00132954 +V -0.12996447 -0.12996447 0.00000084 -0.02477343 -0.02247441 -0.00290954 +In -3.04537964 -3.04537964 0.00000084 -0.00167090 0.00006257 0.00158000 +3 +Lattice="3.4747087955474854 -0.0 0.0 0.0 3.4747087955474854 0.0 -1.7373543977737427 -1.7373543977737427 6.178772926330566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.490779876708984 pbc="T T T" +Ho 0.00000000 0.00000000 0.00000000 -0.00434697 -0.00263310 -0.00186683 +In 0.00000000 0.00000000 4.05932665 0.00182638 0.00320999 0.00578201 +In 1.73735440 1.73735440 2.11944652 0.00252059 -0.00057688 -0.00391519 +3 +Lattice="-1.7977718114852905 1.7977718114852905 -1.6884350776672363 1.7977718114852905 -1.7977718114852905 -1.6884350776672363 -4.997257709503174 -4.997257709503174 1.6884350776672363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.75323486328125 pbc="T T T" +Lu -3.33150578 -3.33150578 0.00000000 -0.00186637 -0.00360936 -0.00662628 +Nb -1.53068924 -1.53068924 -1.68843508 0.01297018 0.01244032 0.00436000 +Nb -0.13506442 -0.13506442 0.00000000 -0.01110381 -0.00883093 0.00226628 +3 +Lattice="1.9307361841201782 -1.9307361841201782 1.9307361841201782 3.913054943084717 3.913054943084717 -0.0 -3.913054943084717 -0.0 3.913054943084717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.355010986328125 pbc="T T T" +Tl 1.94793010 1.96512306 1.94793010 -0.00082319 0.00060750 0.00034549 +Pb 5.78804302 2.03806520 1.87498808 -0.00744529 0.00795131 -0.01080215 +Pb 0.03855361 -0.03855526 3.95160842 0.00826848 -0.00855880 0.01045666 +3 +Lattice="0.8944175839424133 -0.8944175839424133 0.8944175839424133 5.1408467292785645 5.1408467292785645 -0.0 -5.1408467292785645 -0.0 5.1408467292785645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.194607734680176 pbc="T T T" +He 2.01175475 3.12909126 2.01175475 -0.00422573 0.00041510 0.00457277 +O 0.74534792 -0.74534857 0.74534792 0.00187623 0.00038390 -0.00130904 +O -0.96826756 0.96826696 4.17257881 0.00234953 -0.00079906 -0.00326374 +3 +Lattice="-1.771997332572937 1.771997332572937 -2.5064380168914795 1.7719967365264893 -1.7719967365264893 -2.506438732147217 -4.615710258483887 -4.615710735321045 2.5064382553100586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.053044319152832 pbc="T T T" +Ca -1.90036452 -1.90036392 -2.50643754 -0.01993175 -0.02118862 -0.00353374 +Ca -4.25391626 -4.25391579 -2.50643754 0.02548185 0.01579044 0.00391871 +Pd -3.07714009 -3.07714009 0.00000071 -0.00555008 0.00539817 -0.00038496 +2 +Lattice="-1.5981327295303345 1.5981327295303345 -2.2620983123779297 1.5981327295303345 -1.5981327295303345 -2.2620983123779297 -2.2623536586761475 -2.2623536586761475 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.134818077087402 pbc="T T T" +Hf -1.13117683 -1.13117683 -2.26209831 0.00029797 0.00491758 -0.00895121 +P -1.59813273 1.59813273 -2.26209831 -0.00029799 -0.00491762 0.00895113 +3 +Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.046884536743164 pbc="T T T" +Bi 0.00000000 0.00000000 0.25866982 -0.00029158 -0.00188016 -0.04185846 +Bi 0.00000000 0.00000000 3.86566520 -0.00021753 0.00051564 0.03931458 +Au 1.75404441 1.75404441 2.06216741 0.00050911 0.00136452 0.00254389 +3 +Lattice="3.6994423866271973 -3.6994423866271973 3.6994423866271973 2.700652837753296 2.700652837753296 0.0 -2.700652837753296 0.0 2.700652837753296" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.33133316040039 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 -0.00157202 0.00166562 -0.00084310 +Cl 1.97299540 -1.97299540 4.67364788 -0.00011437 0.00302257 -0.00074902 +Cl 1.72644711 0.97420573 1.72644711 0.00168633 -0.00468820 0.00159208 +3 +Lattice="2.6872103214263916 -2.6872103214263916 2.6872103214263916 2.523963212966919 2.523963212966919 -0.0 -2.523963212966919 0.0 2.523963212966919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.64348316192627 pbc="T T T" +Ga 2.68721151 -2.68721151 2.68721151 0.00055396 0.00007819 -0.00007369 +S 1.08497572 -1.08497572 3.60893893 0.00661403 -0.01671201 0.00705108 +S 1.60223734 0.92172587 1.60223734 -0.00716799 0.01663378 -0.00697732 +3 +Lattice="1.4832998514175415 -1.4832998514175415 1.4832998514175415 3.5452218055725098 3.5452218055725098 -0.0 -3.5452218055725098 -0.0 3.5452218055725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.25800132751465 pbc="T T T" +Na 1.67617440 1.86904824 1.67617440 -0.00461467 0.00729465 -0.00408363 +Ta 0.09747847 -0.09747770 0.09747847 -0.05929300 0.05070493 -0.05622889 +Ta -0.29035148 0.29035223 3.25487041 0.06390765 -0.05799960 0.06031251 +2 +Lattice="-1.66298508644104 1.66298508644104 -2.351849317550659 1.6629844903945923 -1.6629844903945923 -2.3518500328063965 -2.351883888244629 -2.351883888244629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.829376220703125 pbc="T T T" +Ni 0.00000000 0.00000000 0.00000000 -0.00007450 -0.00015450 0.00025477 +Bi -1.17594218 -1.17594171 -2.35184956 0.00007449 0.00015453 -0.00025484 +3 +Lattice="-1.9777395725250244 1.9777395725250244 -2.7956724166870117 1.9777389764785767 -1.9777389764785767 -2.795673370361328 -4.191810131072998 -4.191810607910156 2.79567289352417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.594897270202637 pbc="T T T" +Sr -2.79454064 -2.79454064 0.00000000 0.00167132 0.00575129 -0.00127368 +Li -1.13589263 -1.13589203 -2.79567289 -0.00328560 -0.00693659 0.00053401 +Li -0.26137862 -0.26137862 0.00000000 0.00161428 0.00118530 0.00073967 +3 +Lattice="1.5258982181549072 -1.5258982181549072 1.5258982181549072 3.032743215560913 3.032743215560913 0.0 -3.032743215560913 0.0 3.032743215560913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.2025089263916 pbc="T T T" +Pd 1.52589893 1.50684321 4.55864096 -0.00619197 -0.00024319 0.00759450 +Ru -0.24796452 0.24796346 2.78477740 -0.00631821 -0.02412597 -0.01880797 +Ru 1.77386427 1.25887787 1.77386296 0.01251018 0.02436916 0.01121348 +3 +Lattice="3.524728536605835 -3.524728536605835 3.524728536605835 3.111316204071045 3.111316204071045 -0.0 -3.111316204071045 -0.0 3.111316204071045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.03465747833252 pbc="T T T" +As 2.21201587 0.89930159 2.21201587 0.00172381 -0.00393844 0.00241232 +I 0.29759526 -0.29759386 0.29759526 0.00058135 -0.00051084 0.00625280 +I 1.01512051 -1.01511908 4.12643671 -0.00230515 0.00444913 -0.00866508 +3 +Lattice="1.9888055324554443 -1.9888055324554443 1.9888055324554443 3.100116729736328 3.100116729736328 -0.0 -3.100116729736328 -0.0 3.100116729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.182117462158203 pbc="T T T" +Lu 1.69630790 1.40380919 1.69630790 0.00022179 -0.00088449 0.00339119 +Pt 1.65733850 -1.65733814 1.65733850 -0.00120325 0.00423952 0.00483723 +Pt 0.62396616 -0.62396580 3.72408295 0.00098146 -0.00335507 -0.00822842 +3 +Lattice="4.091007232666016 -4.091007232666016 4.091007232666016 2.8698737621307373 2.8698737621307373 0.0 -2.8698737621307373 -0.0 2.8698737621307373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.202733993530273 pbc="T T T" +Tb 0.00000000 0.00000000 0.00000000 -0.00163833 0.00082599 -0.00244883 +Se 2.30594158 -2.30594158 5.17581511 -0.03046909 0.02940184 -0.03094208 +Se 1.78506541 1.08480835 1.78506541 0.03210744 -0.03022784 0.03339094 +3 +Lattice="1.8568005561828613 -1.8568005561828613 1.8568005561828613 3.7291626930236816 3.7291626930236816 -0.0 -3.7291626930236816 -0.0 3.7291626930236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.253299713134766 pbc="T T T" +Lu 0.08217839 -0.08217839 0.08217839 -0.00264564 0.00456773 -0.00108085 +Lu -0.08736494 0.08736494 3.64179778 0.00539325 -0.00709030 0.00139929 +Mg 1.86198807 1.86717463 1.86198807 -0.00274763 0.00252257 -0.00031842 +3 +Lattice="-1.6336628198623657 1.6336628198623657 -2.3144278526306152 1.6336623430252075 -1.6336623430252075 -2.3144285678863525 -3.000896453857422 -3.00089693069458 2.3144280910491943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.627899169921875 pbc="T T T" +Al -1.05979466 -1.05979419 -2.31442761 -0.00020926 -0.00130406 0.00337942 +Al -2.94140100 -2.94140053 -2.31442761 0.00078532 -0.00145707 0.00032744 +P -2.00059772 -2.00059772 0.00000065 -0.00057607 0.00276116 -0.00370684 +3 +Lattice="2.4689223766326904 -2.4689223766326904 2.4689223766326904 2.3800463676452637 2.3800463676452637 -4.5000000170603016e-08 -2.3800466060638428 8.600000001024455e-08 2.3800466060638428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.25634479522705 pbc="T T T" +Al -2.12669802 -0.25334716 2.63339233 0.01274757 -0.00740208 0.00890842 +Al 0.59925413 -0.59925294 2.97929835 -0.01358042 0.00856585 -0.01228849 +B 1.61632442 0.76372337 1.61632168 0.00083286 -0.00116377 0.00338008 +2 +Lattice="5.383665084838867 0.0 0.0 0.0 5.383665084838867 0.0 0.0 0.0 5.383665084838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0249412059783936 pbc="T T T" +K 2.69183254 2.69183254 2.69183254 -0.00000000 -0.00000000 -0.00000000 +Rb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.813907265663147 -1.813907265663147 1.813907265663147 3.5155320167541504 3.5155320167541504 0.0 -3.5155320167541504 0.0 3.5155320167541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.012455940246582 pbc="T T T" +Pm 1.77648020 1.73905230 1.77648020 0.00134479 0.00025148 -0.00026396 +Hg 1.51159048 -1.51159012 1.51159048 0.00170658 0.00230896 -0.00080940 +Hg 0.33974493 -0.33974460 3.85527706 -0.00305139 -0.00256044 0.00107335 +2 +Lattice="3.509397268295288 0.0 -0.0 -0.0 3.509397268295288 0.0 0.0 0.0 3.509397268295288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.4973654747009277 pbc="T T T" +Br 0.00000000 0.00000000 0.00000000 0.00011028 -0.00121153 -0.00303108 +Cl 1.75469863 1.75469863 1.75469863 -0.00011027 0.00121153 0.00303108 +3 +Lattice="2.001478433609009 -2.001478433609009 2.001478433609009 1.8236584663391113 1.8236584663391113 -0.0 -1.8236584663391113 -0.0 1.8236584663391113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.6176815032959 pbc="T T T" +Li 1.27504563 0.54861212 1.27504563 -0.00173468 -0.00097914 0.00234174 +C 1.66789854 -1.66789925 1.66789854 0.00539517 -0.00114832 -0.00218282 +C 1.06001258 -1.06001329 2.88367105 -0.00366049 0.00212753 -0.00015903 +3 +Lattice="2.5233328342437744 0.0 -0.0 -0.0 2.5233328342437744 -0.0 -1.2616664171218872 -1.2616664171218872 3.637596607208252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.20650291442871 pbc="T T T" +B 0.00000000 0.00000000 1.54309750 0.01181832 -0.00032404 -0.00276032 +B 1.26166642 1.26166642 2.09449911 -0.00971709 -0.00204342 -0.00227232 +F 0.00000000 0.00000000 0.00000000 -0.00210126 0.00236747 0.00503245 +3 +Lattice="1.5963488817214966 -1.5963488817214966 1.5963488817214966 3.4465866088867188 3.4465866088867188 -0.0 -3.4465866088867188 0.0 3.4465866088867188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.70026969909668 pbc="T T T" +Sr 1.68097889 1.76560807 1.68097889 0.00391043 0.01933831 0.00526652 +Mo -1.91162586 -1.53496051 4.98154736 -0.07468939 0.04870440 -0.08495370 +Mo -0.02324081 0.02324109 3.42334580 0.07077895 -0.06804293 0.07968716 +2 +Lattice="3.4020192623138428 0.0 0.0 0.0 3.4020192623138428 0.0 0.0 0.0 3.4020192623138428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.432443618774414 pbc="T T T" +Er 1.70100963 1.70100963 1.70100963 0.00407745 -0.00030582 -0.00401893 +Pt 0.00000000 0.00000000 0.00000000 -0.00407746 0.00030582 0.00401893 +3 +Lattice="-1.460927128791809 1.460927128791809 -2.065171241760254 1.4609267711639404 -1.4609267711639404 -2.065171957015991 -5.135054111480713 -5.135054588317871 2.065171480178833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.047513008117676 pbc="T T T" +Si -1.43226576 -1.43226528 -2.06517100 -0.00034489 0.00788069 -0.00188650 +Si -0.27941820 -0.27941820 0.00000058 0.00221923 -0.00614513 0.00113140 +Te -3.42336893 -3.42336893 0.00000058 -0.00187433 -0.00173557 0.00075513 +3 +Lattice="-1.4508538246154785 1.4508538246154785 -1.1840050220489502 1.4508538246154785 -1.4508538246154785 -1.1840050220489502 -8.31051254272461 -8.31051254272461 1.1840050220489502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.034557342529297 pbc="T T T" +Fe -5.54034281 -5.54034281 0.00000000 -0.00280471 -0.00270451 -0.00226645 +Ne -2.49544740 -2.49544740 -1.18400502 -0.00176505 -0.00260397 0.00143290 +Ne -0.27472520 -0.27472520 0.00000000 0.00456976 0.00530847 0.00083351 +3 +Lattice="1.710610032081604 -1.710610032081604 1.710610032081604 3.378950834274292 3.378950834274292 -0.0 -3.378950834274292 -0.0 3.378950834274292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.32227897644043 pbc="T T T" +Li 1.69652021 1.68242943 1.69652021 0.00337127 -0.00111133 -0.00108779 +Hf 0.11903237 -0.11903356 0.11903237 -0.00571512 0.00505864 0.00451583 +Hf -0.10494282 0.10494163 3.27400804 0.00234386 -0.00394730 -0.00342803 +2 +Lattice="3.2805988788604736 0.0 0.0 0.0 3.2805988788604736 0.0 0.0 0.0 3.2805988788604736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.125340461730957 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 -0.00321943 -0.00318916 0.00017628 +Si 1.64029944 1.64029944 1.64029944 0.00321942 0.00318917 -0.00017629 +3 +Lattice="3.6123695373535156 0.0 -0.0 0.0 3.6123695373535156 -0.0 -1.8061847686767578 -1.8061847686767578 4.270427703857422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.850269317626953 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 -0.00173602 -0.00075388 -0.00001794 +Pt 0.00000000 0.00000000 2.80596328 -0.00399292 -0.00316516 0.01088276 +Pt 1.80618477 1.80618477 1.46446419 0.00572893 0.00391905 -0.01086485 +3 +Lattice="2.761338710784912 -0.0 -0.0 -0.0 2.761338710784912 -0.0 -1.380669355392456 -1.380669355392456 3.2590973377227783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.45680046081543 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 0.01397756 0.00886860 0.00432265 +N 0.00000000 0.00000000 2.22282100 -0.00514872 0.00924294 0.25756690 +N 1.38066936 1.38066936 1.03627646 -0.00882891 -0.01811160 -0.26188967 +3 +Lattice="-1.3835934400558472 1.3835934400558472 -1.9567283391952515 1.3835930824279785 -1.3835930824279785 -1.9567289352416992 -5.114073276519775 -5.114073276519775 1.9567286968231201" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.714250564575195 pbc="T T T" +Gd -3.58710718 -3.58710718 0.00000000 -0.01284776 -0.00933741 -0.00403301 +Gd -1.52696633 -1.52696586 -1.95672870 0.01259139 0.00945793 -0.00087892 +Si 0.00000000 0.00000000 0.00000000 0.00025636 -0.00012051 0.00491194 +3 +Lattice="3.9922072887420654 0.0 0.0 -0.0 3.9922072887420654 0.0 -1.9961036443710327 -1.9961036443710327 5.854898452758789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.987467765808105 pbc="T T T" +Tl 0.00000000 0.00000000 0.16345280 -0.00099261 0.00110430 0.09516129 +Tl 0.00000000 0.00000000 3.73981357 0.00087056 0.00042159 -0.09676890 +Te 1.99610364 1.99610364 1.95163321 0.00012206 -0.00152588 0.00160763 +3 +Lattice="3.0798346996307373 0.0 0.0 -0.0 3.0798346996307373 0.0 -1.5399173498153687 -1.5399173498153687 3.3695383071899414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.198345184326172 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 -0.00127978 0.00396543 0.00138282 +O 0.00000000 0.00000000 2.38066912 0.02622947 0.00380847 -0.01338744 +O 1.53991735 1.53991735 0.98886937 -0.02494973 -0.00777388 0.01200458 +3 +Lattice="1.8019949197769165 -1.8019949197769165 1.8019949197769165 3.1842873096466064 3.1842873096466064 0.0 -3.1842873096466064 0.0 3.1842873096466064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.08021354675293 pbc="T T T" +Hf 3.26971221 3.09886050 0.08542586 0.00924933 -0.00389515 0.01408977 +Hf 0.05447470 -0.05447657 3.23876286 -0.00675799 0.00424249 -0.01769858 +Tc 1.66209340 1.52219200 1.66209435 -0.00249134 -0.00034738 0.00360881 +3 +Lattice="-1.8007580041885376 1.8007580041885376 -2.5463955402374268 1.8007574081420898 -1.8007574081420898 -2.546396255493164 -3.1833889484405518 -3.18338942527771 2.546395778656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.370530128479004 pbc="T T T" +Lu -2.12226057 -2.12226057 0.00000000 0.00041173 -0.00222982 -0.00431764 +Ag -1.04356563 -1.04356515 -2.54639578 0.00472663 -0.00073813 0.00244229 +Ag -0.01756626 -0.01756626 0.00000000 -0.00513837 0.00296794 0.00187536 +2 +Lattice="-1.7075783014297485 1.7075783014297485 -2.4150736331939697 1.7075777053833008 -1.7075777053833008 -2.415074348449707 -2.415231466293335 -2.415231466293335 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.836776733398438 pbc="T T T" +La -1.20761561 -1.20761514 -2.41507339 0.00008340 -0.00127095 0.00101341 +Fe 0.00000034 0.00000034 0.00000068 -0.00008339 0.00127095 -0.00101341 +3 +Lattice="-2.184462070465088 2.184462070465088 -1.9227327108383179 2.184462070465088 -2.184462070465088 -1.9227327108383179 -5.695706367492676 -5.695706367492676 1.9227327108383179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.676993370056152 pbc="T T T" +Pb -3.82855916 -3.82855916 0.00000000 0.00198279 0.00086396 -0.00113804 +Pb -1.86714745 -1.86714745 -1.92273271 0.00075852 -0.00434047 -0.00045072 +I 0.00000000 0.00000000 0.00000000 -0.00274131 0.00347651 0.00158882 +3 +Lattice="-1.3983224630355835 1.3983224630355835 -1.9778587818145752 1.3983224630355835 -1.3983224630355835 -1.9778587818145752 -3.090723991394043 -3.090723991394043 1.9778587818145752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.69252586364746 pbc="T T T" +Fe -1.09884024 -1.09884024 -1.97785842 0.08330736 0.10441841 -0.00204211 +Fe 0.06859991 0.06859991 0.00000034 -0.08697049 -0.09981672 -0.00692470 +As -2.06048226 -2.06048226 0.00000034 0.00366320 -0.00460164 0.00896686 +3 +Lattice="1.9051605463027954 -1.9051605463027954 1.9051605463027954 3.683896780014038 3.683896780014038 0.0 -3.683896780014038 0.0 3.683896780014038" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.16224193572998 pbc="T T T" +Yb 0.00962954 -0.00962954 0.00962954 0.00396090 -0.00530146 0.01052443 +Yb 0.03251255 -0.03251255 3.71640921 -0.00838169 0.00434258 -0.00747155 +In 1.86301947 1.82087731 1.86301947 0.00442080 0.00095887 -0.00305288 +3 +Lattice="1.7313029766082764 -1.7313029766082764 1.7313029766082764 3.1687521934509277 3.1687521934509277 0.0 -3.1687521934509277 0.0 3.1687521934509277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.78846263885498 pbc="T T T" +Dy -0.12931752 0.12931752 -0.12931752 -0.20859459 0.19461805 -0.18718752 +Dy 0.22726919 -0.22726919 3.39602137 0.19915050 -0.20377457 0.20394185 +Be 1.63335192 1.53540027 1.63335192 0.00944411 0.00915651 -0.01675437 diff --git a/examples/fine-tuning/ft-output.xyz b/examples/fine-tuning/ft-output.xyz new file mode 100644 index 0000000000..be56b2fb27 --- /dev/null +++ b/examples/fine-tuning/ft-output.xyz @@ -0,0 +1,5763 @@ +2 +Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.501030921936035 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 -0.00078738 0.00051350 0.00015862 +Au -1.41158009 -1.41158056 -1.98067141 0.00078738 -0.00051350 -0.00015861 +3 +Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.048362731933594 pbc="T T T" +Bi 0.00000000 0.00000000 0.25866982 0.00005129 -0.00146015 -0.05841773 +Bi 0.00000000 0.00000000 3.86566520 -0.00133781 0.00038131 0.05737872 +Au 1.75404441 1.75404441 2.06216741 0.00128654 0.00107884 0.00103899 +3 +Lattice="2.948627233505249 -2.948627233505249 2.948627233505249 2.772193670272827 2.772193670272827 0.0 -2.772193670272827 0.0 2.772193670272827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.812743186950684 pbc="T T T" +Hg 0.04385892 -0.04385892 0.04385892 -0.00971824 0.00967525 -0.00937363 +Hg 0.99782902 -0.99782902 3.77002263 0.00592740 -0.00855687 0.00936735 +Au 1.90694082 0.86525291 1.90694082 0.00379084 -0.00111837 0.00000629 +2 +Lattice="-1.9815343618392944 1.9815343618392944 -1.3987582921981812 1.9815343618392944 -1.9815343618392944 -1.3987582921981812 -3.410003900527954 -3.410003900527954 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.998660087585449 pbc="T T T" +Au -1.70500267 -1.70500267 -1.39875770 0.00398715 -0.00264199 -0.00005293 +Se -0.00000062 -0.00000062 0.00000062 -0.00398715 0.00264200 0.00005292 +2 +Lattice="-1.6768338680267334 1.6768338680267334 -2.3714001178741455 1.6768332719802856 -1.6768332719802856 -2.371400833129883 -2.371399164199829 -2.371399164199829 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.36288833618164 pbc="T T T" +Sc 0.00000000 0.00000000 0.00000000 0.00007227 -0.00123422 -0.00079841 +Au -1.18569982 -1.18569934 -2.37140036 -0.00007225 0.00123423 0.00079840 +3 +Lattice="-1.7711505889892578 1.7711505889892578 -2.5042359828948975 1.77114999294281 -1.77114999294281 -2.5042366981506348 -3.5335776805877686 -3.5335781574249268 2.5042362213134766" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.729279518127441 pbc="T T T" +Pr -1.03621006 -1.03620958 -2.50423551 0.00464804 0.00241268 0.00015719 +Pr -3.67522693 -3.67522645 -2.50423551 -0.00558098 -0.00377391 0.00086165 +Au -2.35571814 -2.35571814 0.00000071 0.00093295 0.00136124 -0.00101883 +3 +Lattice="-2.0866267681121826 2.0866267681121826 -1.6516697406768799 2.0866267681121826 -2.0866267681121826 -1.6516697406768799 -4.490080833435059 -4.490080833435059 1.6516697406768799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.760224342346191 pbc="T T T" +Au -2.97119451 -2.97119451 0.00000000 -0.00630870 -0.00801668 0.00206740 +Au -1.51888645 -1.51888645 -1.65166974 0.00866895 0.00763580 0.00107230 +Br 0.00000000 0.00000000 -3.30333948 -0.00236025 0.00038088 -0.00313970 +3 +Lattice="2.6318252086639404 -0.0 -0.0 -0.0 2.6318252086639404 -0.0 -1.3159126043319702 -1.3159126043319702 10.193870544433594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.077592134475708 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00056335 0.00036530 0.00180865 +Ne 0.00000000 0.00000000 6.51835251 0.00026693 -0.00015280 -0.00612990 +Ne 1.31591260 1.31591260 3.67551780 0.00029642 -0.00021251 0.00432125 +3 +Lattice="-1.414507508277893 1.414507508277893 -2.0096795558929443 1.4145070314407349 -1.4145070314407349 -2.0096800327301025 -4.624632358551025 -4.624632835388184 2.0096797943115234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.308415412902832 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 -0.00017112 0.00122642 -0.00099417 +Au -3.07460070 -3.07460070 0.00000000 -0.00030372 -0.00007311 0.00071792 +Au -1.55003214 -1.55003178 -2.00967979 0.00047482 -0.00115331 0.00027626 +3 +Lattice="2.7428805828094482 0.0 0.0 -0.0 2.7428805828094482 0.0 -1.3714402914047241 -1.3714402914047241 6.318625450134277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.936952590942383 pbc="T T T" +Os 1.37144029 1.37144029 2.10620832 0.00020724 -0.00182644 -0.00095124 +Au 0.00000000 0.00000000 0.06850941 -0.00263154 0.00012402 -0.00751209 +Au 0.00000000 0.00000000 4.14390707 0.00242428 0.00170236 0.00846326 +2 +Lattice="-1.3954439163208008 1.3954439163208008 -1.9733949899673462 1.3954442739486694 -1.3954442739486694 -1.9733943939208984 -2.5723257064819336 -2.5723257064819336 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.451302528381348 pbc="T T T" +Cu -3.96777081 -1.17688310 -1.97339439 0.00155062 0.00004652 -0.00036421 +Au -1.28616381 -1.28616428 -1.97339416 -0.00155062 -0.00004653 0.00036420 +3 +Lattice="-2.396714210510254 2.396714210510254 -1.5497230291366577 2.396714210510254 -2.396714210510254 -1.5497230291366577 -2.753650665283203 -2.753650665283203 1.5497230291366577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.893232345581055 pbc="T T T" +B -0.62442648 -0.62442648 -1.54972303 -0.01350320 -0.01135358 -0.01475678 +B -0.29345560 -0.29345560 0.00000000 0.01658712 0.01386210 0.01215284 +Au -1.83576643 -1.83576643 0.00000000 -0.00308388 -0.00250850 0.00260396 +3 +Lattice="4.213917255401611 -4.213917255401611 4.213917255401611 1.8034926652908325 1.8034926652908325 -0.0 -1.8034926652908325 -0.0 1.8034926652908325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.12961769104004 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00049972 -0.00022340 0.00121440 +C 1.50579095 -1.50579095 3.30928373 -0.00040195 -0.00022348 0.00014472 +C 2.70812607 -0.90463346 2.70812607 0.00090166 0.00044685 -0.00135912 +3 +Lattice="2.9733035564422607 -2.9733035564422607 2.9733035564422607 3.2677063941955566 3.2677063941955566 0.0 -3.2677063941955566 -0.0 3.2677063941955566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.048564910888672 pbc="T T T" +Cs 2.08033705 1.18736911 2.08033705 0.00353532 -0.00035511 -0.00208647 +Au 2.47774291 -2.47774291 2.47774291 -0.00158755 -0.00184881 -0.00065751 +Au 1.38852870 -1.38852870 4.65623474 -0.00194778 0.00220393 0.00274399 +3 +Lattice="2.875474691390991 0.0 -0.0 0.0 2.875474691390991 -0.0 -1.4377373456954956 -1.4377373456954956 4.877103328704834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.304360389709473 pbc="T T T" +Au 0.00000000 0.00000000 0.20144226 -0.00345513 0.00619874 0.00854999 +Au 0.00000000 0.00000000 3.04996061 0.00638014 -0.00667808 -0.00735012 +N 1.43773735 1.43773735 1.62570143 -0.00292502 0.00047934 -0.00119992 +2 +Lattice="3.381437301635742 0.0 0.0 0.0 3.381437301635742 0.0 0.0 0.0 3.381437301635742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.56308650970459 pbc="T T T" +Zr 1.69071865 1.69071865 1.69071865 0.00098687 0.00093627 0.00162081 +Au 0.00000000 0.00000000 0.00000000 -0.00098687 -0.00093629 -0.00162082 +3 +Lattice="4.1535749435424805 -0.0 -0.0 0.0 4.1535749435424805 -0.0 -2.0767874717712402 -2.0767874717712402 8.256366729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.067062854766846 pbc="T T T" +Rb 0.00000000 0.00000000 6.33550882 0.00088604 -0.00045800 -0.00955852 +Rb 2.07678747 2.07678747 1.92085838 -0.00056221 0.00127535 0.01078044 +Au 0.00000000 0.00000000 0.00000000 -0.00032383 -0.00081734 -0.00122192 +3 +Lattice="-1.393672227859497 1.393672227859497 -1.9729127883911133 1.3936717510223389 -1.3936717510223389 -1.972913384437561 -4.256641864776611 -4.2566423416137695 1.9729130268096924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.49517822265625 pbc="T T T" +Pt -1.39051008 -1.39050972 -1.97291243 -0.00116637 0.00164627 -0.00115484 +Pt -0.02837133 -0.02837133 0.00000056 -0.00068616 -0.00230061 0.00060953 +Au -2.83776164 -2.83776164 0.00000056 0.00185253 0.00065434 0.00054533 +3 +Lattice="1.5254848003387451 -1.5254848003387451 1.5254848003387451 3.234405755996704 3.234405755996704 -0.0 -3.234405755996704 -0.0 3.234405755996704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.867735862731934 pbc="T T T" +Ru 1.58662999 1.64777458 1.58662999 0.00088529 -0.00377877 0.00224451 +Au 1.40874600 1.82565856 4.64315176 -0.00547420 0.00335349 -0.00431075 +Au 0.05559302 -0.05559411 3.28999877 0.00458887 0.00042531 0.00206629 +3 +Lattice="2.6421823501586914 -0.0 -0.0 -0.0 2.6421823501586914 0.0 -1.3210911750793457 -1.3210911750793457 5.312702655792236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.214805603027344 pbc="T T T" +Co 0.00000000 0.00000000 3.35394359 -0.00151535 0.00148351 -0.00386600 +Co 1.32109118 1.32109118 1.95875919 -0.00072587 -0.00103993 0.00281359 +Au 0.00000000 0.00000000 0.00000000 0.00224127 -0.00044359 0.00105246 +2 +Lattice="-1.772530436515808 1.772530436515808 -1.3497862815856934 1.772530436515808 -1.772530436515808 -1.3497862815856934 -3.427363634109497 -3.427363634109497 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.004591941833496 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 -0.00028042 -0.00076661 0.00091419 +Au -1.71368182 -1.71368182 -1.34978628 0.00028042 0.00076662 -0.00091417 +3 +Lattice="1.531383752822876 -1.531383752822876 1.531383752822876 3.3774871826171875 3.3774871826171875 -0.0 -3.3774871826171875 0.0 3.3774871826171875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.881547927856445 pbc="T T T" +Ta -0.02886252 0.02886252 3.34862375 0.01137282 -0.00950581 0.00690538 +Ta 1.56024683 1.81724036 1.56024599 -0.00866075 0.00988545 -0.00959374 +Au 0.00000027 -0.00000027 -0.00000053 -0.00271203 -0.00037965 0.00268838 +3 +Lattice="3.301894187927246 0.0 0.0 -0.0 3.301894187927246 -0.0 -1.650947093963623 -1.650947093963623 4.1093831062316895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.62800931930542 pbc="T T T" +Zn 0.00000000 0.00000000 2.72165656 -0.00024456 -0.00028812 0.00154920 +Zn 1.65094709 1.65094709 1.38772678 -0.00050681 -0.00049720 -0.00370737 +Au 0.00000000 3.30189419 0.00000000 0.00075138 0.00078531 0.00215818 +2 +Lattice="-2.1971988677978516 2.1971988677978516 -1.4046990871429443 2.1971988677978516 -2.1971988677978516 -1.4046990871429443 -2.3776516914367676 -2.3776516914367676 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.832830429077148 pbc="T T T" +B -2.19719815 2.19719815 -1.40470004 0.01077196 0.00419680 -0.00374345 +Au -1.18882513 -1.18882644 -1.40470004 -0.01077197 -0.00419681 0.00374344 +3 +Lattice="1.8276270627975464 -1.8276270627975464 1.8276270627975464 3.351064920425415 3.351064920425415 -0.0 -3.351064920425415 0.0 3.351064920425415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.943521499633789 pbc="T T T" +Pr 1.72623074 1.62483382 1.72623074 0.00159532 -0.00099891 0.00144067 +Au 1.52302289 -1.52302325 1.52302289 -0.00081530 0.00196486 -0.00076608 +Au 0.40600079 -0.40600115 3.75706577 -0.00078001 -0.00096595 -0.00067458 +2 +Lattice="-1.7543625831604004 1.7543625831604004 -2.4810192584991455 1.7543619871139526 -1.7543619871139526 -2.481019973754883 -2.4811928272247314 -2.4811928272247314 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.73717737197876 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.00379157 -0.00018283 0.00006030 +Au -1.24059665 -1.24059606 -2.48101974 -0.00379158 0.00018283 -0.00006029 +2 +Lattice="3.1374423503875732 -0.0 -0.0 -0.0 3.1374423503875732 -0.0 -0.0 -0.0 3.1374423503875732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.715265274047852 pbc="T T T" +Tc 1.56872118 1.56872118 1.56872118 -0.00139706 0.00034296 0.00076595 +Au 0.00000000 0.00000000 0.00000000 0.00139707 -0.00034297 -0.00076592 +2 +Lattice="-1.7566617727279663 1.7566617727279663 -1.431277871131897 1.7566617727279663 -1.7566617727279663 -1.431277871131897 -5.230228900909424 -5.230228900909424 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.789971351623535 pbc="T T T" +Ar -5.23023033 -5.23023033 -2.86255431 -0.00653451 -0.00876235 -0.00110003 +Au -2.61511564 -2.61511564 -1.43127644 0.00653451 0.00876234 0.00110003 +2 +Lattice="-1.6788475513458252 1.6788475513458252 -2.374248504638672 1.678847074508667 -1.678847074508667 -2.374249219894409 -2.374248743057251 -2.374248743057251 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.51469898223877 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 -0.00000154 0.00063238 0.00064597 +Au -1.18712461 -1.18712413 -2.37424874 0.00000154 -0.00063238 -0.00064597 +3 +Lattice="-1.6439507007598877 1.6439507007598877 -1.3720180988311768 1.6439507007598877 -1.6439507007598877 -1.3720180988311768 -5.110567092895508 -5.110567092895508 1.3720180988311768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.406330108642578 pbc="T T T" +Os -1.61550128 -1.61550128 -1.37201881 -0.00647457 -0.02536941 0.00203594 +Os -0.08802080 -0.08802080 -0.00000082 0.00410609 0.02456464 0.00063972 +Au -3.40704465 -3.40704465 -0.00000082 0.00236849 0.00080483 -0.00267565 +3 +Lattice="2.8492462635040283 0.0 -0.0 0.0 2.8492462635040283 -0.0 -1.4246231317520142 -1.4246231317520142 5.046413898468018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579124450683594 pbc="T T T" +B 1.42462301 1.42462301 1.68213820 -0.00117461 -0.00191486 0.00163257 +Au 0.00000000 0.00000000 0.28319293 -0.00069771 0.00099882 -0.00233695 +Au 0.00000000 0.00000000 3.08108330 0.00187230 0.00091604 0.00070441 +3 +Lattice="2.8440322875976562 0.0 0.0 0.0 2.8440322875976562 0.0 -1.4220161437988281 -1.4220161437988281 6.079709529876709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579209327697754 pbc="T T T" +P 1.42201614 1.42201614 2.02657008 -0.00065684 0.00100502 0.00203647 +Au 0.00000000 0.00000000 0.07374765 -0.00115742 0.00068208 0.00523801 +Au 0.00000000 0.00000000 3.97939253 0.00181425 -0.00168711 -0.00727450 +3 +Lattice="2.8785207271575928 0.0 0.0 0.0 2.8785207271575928 0.0 -1.4392603635787964 -1.4392603635787964 4.9481916427612305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.65851879119873 pbc="T T T" +Au 0.00000000 0.00000000 0.22815832 -0.00141994 0.00285214 -0.00886765 +Au 0.00000000 0.00000000 3.07063556 0.00254806 -0.00169562 0.00357327 +C 1.43926036 1.43926036 1.64939690 -0.00112813 -0.00115652 0.00529438 +2 +Lattice="-1.6950017213821411 1.6950017213821411 -2.397087335586548 1.6950021982192993 -1.6950021982192993 -2.3970866203308105 -2.461618661880493 -2.461618661880493 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.957590579986572 pbc="T T T" +In 0.00000000 0.00000000 0.00000000 0.00170284 -0.00028549 -0.00101752 +Au -1.23080909 -1.23080957 -2.39708710 -0.00170284 0.00028549 0.00101753 +2 +Lattice="-1.344580054283142 1.344580054283142 -1.9001878499984741 1.3445805311203003 -1.3445805311203003 -1.9001872539520264 -2.897353410720825 -2.897353410720825 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.639156341552734 pbc="T T T" +V -1.34458005 1.34458005 -1.90018737 -0.00073147 0.00085469 0.00072798 +Au -1.44867659 -1.44867694 -1.90018702 0.00073148 -0.00085471 -0.00072803 +3 +Lattice="1.5688140392303467 -1.5688140392303467 1.5688140392303467 3.133711576461792 3.133711576461792 -0.0 -3.133711576461792 -0.0 3.133711576461792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.794565200805664 pbc="T T T" +Pd -0.01726455 0.01726455 3.11644697 0.02023589 -0.01848007 0.02192281 +Pd 1.58607864 1.54763293 1.58607864 -0.02200730 0.01973803 -0.02013362 +Au -3.13371158 0.00000000 3.13371158 0.00177141 -0.00125798 -0.00178917 +2 +Lattice="-1.4111264944076538 1.4111264944076538 -1.9956332445144653 1.411126971244812 -1.411126971244812 -1.9956326484680176 -2.577075242996216 -2.577075242996216 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.841270923614502 pbc="T T T" +Li -3.98820114 -1.16594803 -1.99563265 -0.00174838 -0.00139546 0.00046679 +Au -1.28853667 -1.28853714 -1.99563229 0.00174838 0.00139546 -0.00046678 +3 +Lattice="3.4209961891174316 -0.0 -0.0 -0.0 3.4209961891174316 -0.0 -1.7104980945587158 -1.7104980945587158 4.161006450653076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.841564655303955 pbc="T T T" +Au 0.00000000 0.00000000 -0.04193952 0.00593353 0.00931680 -0.03575235 +Au 0.00000000 0.00000000 2.81594491 -0.00080802 -0.00609071 0.05374542 +He 1.71049809 1.71049809 1.38700271 -0.00512551 -0.00322610 -0.01799311 +3 +Lattice="-1.7482670545578003 1.7482670545578003 -2.4713754653930664 1.7482664585113525 -1.7482664585113525 -2.471376419067383 -2.8469045162200928 -2.846904993057251 2.4713759422302246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.247598648071289 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 0.00068597 -0.00141732 0.00088070 +Au -1.89439082 -1.89439082 0.00000000 0.00190659 0.00545909 0.00044355 +Au -0.95251423 -0.95251369 -2.47137594 -0.00259255 -0.00404176 -0.00132426 +2 +Lattice="-2.0778353214263916 2.0778353214263916 -1.6894526481628418 2.0778353214263916 -2.0778353214263916 -1.6894526481628418 -4.62153959274292 -4.62153959274292 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.4727736711502075 pbc="T T T" +Au -2.31077003 -2.31077003 -1.68945158 -0.00096618 -0.00016198 0.00212310 +Xe -0.00000032 -0.00000032 0.00000100 0.00096619 0.00016199 -0.00212324 +3 +Lattice="3.717160701751709 -0.0 0.0 -0.0 3.717160701751709 0.0 -1.8585803508758545 -1.8585803508758545 4.596629619598389" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.749133110046387 pbc="T T T" +Pr 1.85858035 1.85858035 1.53221011 0.00053528 0.00157726 0.00160120 +Au 0.00000000 0.00000000 -0.02363124 -0.00073277 -0.00250938 -0.00124622 +Au 0.00000000 0.00000000 3.08805156 0.00019750 0.00093212 -0.00035497 +3 +Lattice="3.407357931137085 -0.0 -0.0 -0.0 3.407357931137085 -0.0 -1.7036789655685425 -1.7036789655685425 6.521719455718994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.85529613494873 pbc="T T T" +Pb 0.00000000 0.00000000 0.30071837 0.00090384 -0.00130575 -0.00282548 +Pb 0.00000000 0.00000000 4.04709435 0.00016407 0.00060229 0.00359473 +Au 1.70367897 1.70367897 2.17390633 -0.00106792 0.00070347 -0.00076923 +3 +Lattice="3.772141456604004 0.0 0.0 -0.0 3.772141456604004 0.0 -1.886070728302002 -1.886070728302002 5.932723045349121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.930922508239746 pbc="T T T" +Rb 1.88607073 1.88607073 1.97757423 -0.00032207 -0.00046621 -0.00038702 +Au 1.88607073 1.88607073 5.12471437 -0.00092242 -0.00095865 0.00382800 +Au 0.00000000 0.00000000 4.76315689 0.00124449 0.00142484 -0.00344096 +3 +Lattice="-1.5179083347320557 1.5179083347320557 -1.634319543838501 1.5179083347320557 -1.5179083347320557 -1.634319543838501 -4.77688455581665 -4.77688455581665 1.634319543838501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.248289108276367 pbc="T T T" +Mo -1.55025733 -1.55025733 -1.63432062 -0.00574646 -0.00600231 -0.00514884 +Mo -0.04203930 -0.04203930 -0.00000109 0.00553216 0.00750054 0.00316116 +Au -3.18459058 -3.18459058 -0.00000109 0.00021429 -0.00149825 0.00198764 +3 +Lattice="1.914595603942871 -1.914595603942871 1.914595603942871 3.2935004234313965 3.2935004234313965 -0.0 -3.2935004234313965 -0.0 3.2935004234313965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.97446346282959 pbc="T T T" +Y 1.73603225 1.55746818 1.73603225 -0.00159097 0.00168481 -0.00228788 +Au 1.59549642 -1.59549642 1.59549642 -0.00058723 -0.00035009 0.00221618 +Au 0.49766311 -0.49766311 3.79116344 0.00217822 -0.00133470 0.00007169 +3 +Lattice="-1.8131318092346191 1.8131318092346191 -2.558842897415161 1.813131332397461 -1.813131332397461 -2.5588436126708984 -3.014369010925293 -3.014369487762451 2.5588431358337402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.119953155517578 pbc="T T T" +In -1.20123732 -4.82750034 -0.00000040 0.00082832 -0.00183891 -0.00130665 +Au -2.00599527 -2.00599527 0.00000000 0.00116689 0.00128346 -0.00001501 +Au -1.00837350 -1.00837290 -2.55884314 -0.00199519 0.00055546 0.00132166 +3 +Lattice="3.0728228092193604 -0.0 0.0 -0.0 3.0728228092193604 0.0 -1.5364114046096802 -1.5364114046096802 5.750572681427002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.025230407714844 pbc="T T T" +Au 1.53641140 1.53641140 5.68504095 -0.00037587 0.00109304 0.01139662 +Au 0.00000000 0.00000000 3.89924693 0.00116496 -0.00084856 -0.01121676 +Cl 1.53641140 1.53641140 1.91685748 -0.00078914 -0.00024447 -0.00017987 +3 +Lattice="3.4955973625183105 -0.0 -0.0 -0.0 3.4955973625183105 -0.0 -1.7477986812591553 -1.7477986812591553 4.026468276977539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.248358726501465 pbc="T T T" +Si 1.74779868 1.74779868 1.34215617 -0.00192612 -0.00043405 -0.00027225 +Au 1.74779868 1.74779868 4.02156878 0.00121040 0.00005316 -0.00091425 +Au 0.00000000 0.00000000 2.68921185 0.00071571 0.00038088 0.00118650 +3 +Lattice="3.669240713119507 -0.0 -0.0 0.0 3.669240713119507 -0.0 -1.8346203565597534 -1.8346203565597534 4.528340816497803" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.779104232788086 pbc="T T T" +Dy 1.83462036 1.83462036 1.50944662 0.00009736 0.00137430 -0.00008555 +Au 0.00000000 0.00000000 -0.01350841 -0.00000625 -0.00306083 -0.00593635 +Au 0.00000000 0.00000000 3.03240156 -0.00009111 0.00168653 0.00602189 +2 +Lattice="3.882824182510376 0.0 0.0 0.0 3.882824182510376 0.0 0.0 0.0 3.882824182510376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.057607650756836 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00267703 -0.00056586 0.00072075 +Xe 1.94141209 1.94141209 1.94141209 -0.00267704 0.00056583 -0.00072075 +3 +Lattice="1.8016934394836426 -1.8016934394836426 1.8016934394836426 3.354877233505249 3.354877233505249 -0.0 -3.354877233505249 0.0 3.354877233505249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.735886573791504 pbc="T T T" +Nd 1.71885705 1.63602006 1.71885705 -0.00057891 -0.00162420 0.00126663 +Au 1.50141168 -1.50141168 1.50141168 0.00029747 0.00230886 -0.00060140 +Au 0.38311866 -0.38311866 3.73799586 0.00028143 -0.00068467 -0.00066524 +3 +Lattice="3.2465453147888184 -3.2465453147888184 3.2465453147888184 2.5355684757232666 2.5355684757232666 0.0 -2.5355684757232666 0.0 2.5355684757232666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.946608543395996 pbc="T T T" +Sm 1.14728463 -1.14728463 3.68285322 0.00008448 0.00032018 0.00042444 +Sm 2.09926081 0.43630773 2.09926081 0.00075051 -0.00121887 -0.00059262 +Au 0.00000000 0.00000000 0.00000000 -0.00083499 0.00089867 0.00016818 +3 +Lattice="-1.9878830909729004 1.9878830909729004 -2.8108935356140137 1.987882375717163 -1.987882375717163 -2.810894250869751 -5.453845977783203 -5.4538469314575195 2.810894012451172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.34184455871582 pbc="T T T" +K -2.32306027 -2.32305956 -2.81089306 -0.00913981 -0.00631489 0.00074138 +K -4.94873857 -4.94873762 -2.81089306 0.00807351 0.00864116 0.00093199 +Au -3.63589907 -3.63589907 0.00000080 0.00106629 -0.00232627 -0.00167338 +2 +Lattice="3.0468688011169434 -0.0 0.0 -0.0 3.0468688011169434 -0.0 0.0 -0.0 3.0468688011169434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.437692642211914 pbc="T T T" +Cu 1.52343440 1.52343440 1.52343440 -0.00097220 0.00097390 -0.00032139 +Au 0.00000000 0.00000000 0.00000000 0.00097219 -0.00097391 0.00032140 +2 +Lattice="3.579087018966675 -0.0 0.0 -0.0 3.579087018966675 0.0 0.0 0.0 3.579087018966675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.799649238586426 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 -0.00067249 -0.00180984 -0.00034614 +Au 1.78954351 1.78954351 1.78954351 0.00067246 0.00180984 0.00034614 +3 +Lattice="2.7419140338897705 0.0 0.0 -0.0 2.7419140338897705 -0.0 -1.3709570169448853 -1.3709570169448853 5.009192943572998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.805994033813477 pbc="T T T" +Ni 0.00000000 0.00000000 3.20104098 0.00092969 0.00109759 -0.00206579 +Ni 1.37095702 1.37095702 1.80815196 -0.00126414 0.00030401 0.00150767 +Au 0.00000000 0.00000000 0.00000000 0.00033446 -0.00140163 0.00055816 +2 +Lattice="3.158855676651001 -0.0 0.0 0.0 3.158855676651001 -0.0 0.0 -0.0 3.158855676651001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.45503044128418 pbc="T T T" +Pd 1.57942784 1.57942784 1.57942784 -0.00025261 -0.00208229 -0.00066041 +Au 0.00000000 0.00000000 0.00000000 0.00025260 0.00208228 0.00066042 +3 +Lattice="1.629064679145813 -1.629064679145813 1.629064679145813 3.6234798431396484 3.6234798431396484 -0.0 -3.6234798431396484 -0.0 3.6234798431396484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.009255409240723 pbc="T T T" +K 1.75084877 1.87263227 1.75084877 0.00253404 0.00108902 -0.00121632 +Au 1.35755444 -1.35755336 1.35755444 -0.00156775 -0.00088091 -0.00063540 +Au 0.14972784 -0.14972670 3.77320766 -0.00096627 -0.00020812 0.00185173 +3 +Lattice="2.683689832687378 -2.683689832687378 2.683689832687378 2.2961530685424805 2.2961530685424805 0.0 -2.2961530685424805 -0.0 2.2961530685424805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.280158996582031 pbc="T T T" +B 1.65994799 0.63620514 1.65994799 0.00180599 -0.00139867 -0.00103540 +Au 0.16265063 -0.16265063 0.16265063 -0.00540379 -0.00254961 -0.00008002 +Au 0.86109221 -0.86109221 3.15724540 0.00359777 0.00394821 0.00111544 +2 +Lattice="3.0541207790374756 0.0 0.0 0.0 3.0541207790374756 0.0 0.0 0.0 3.0541207790374756" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.834293365478516 pbc="T T T" +Li 1.52706039 1.52706039 1.52706039 0.00005347 -0.00022895 0.00204547 +Au 0.00000000 0.00000000 0.00000000 -0.00005347 0.00022896 -0.00204547 +3 +Lattice="1.582466721534729 -1.582466721534729 1.582466721534729 3.0736799240112305 3.0736799240112305 0.0 -3.0736799240112305 0.0 3.0736799240112305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.429673194885254 pbc="T T T" +Zn 0.00545965 -0.00545965 3.07913971 0.00380829 -0.00584941 0.00459651 +Zn 1.57700706 1.49667299 1.57700706 -0.00504862 0.00199164 -0.00477322 +Au 4.65614700 1.49121332 1.58246672 0.00124034 0.00385775 0.00017671 +3 +Lattice="1.6327003240585327 -1.6327003240585327 1.6327003240585327 2.3909757137298584 2.3909757137298584 -0.0 -2.3909757137298584 0.0 2.3909757137298584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.034984588623047 pbc="T T T" +H -0.79699212 0.79699212 1.59398425 0.00036450 -0.00447736 -0.00246176 +H 0.79699171 1.59398401 0.79699230 -0.00099065 0.00360021 0.00240865 +Au -0.00000019 0.00000019 0.00000039 0.00062616 0.00087717 0.00005312 +3 +Lattice="3.6545403003692627 -0.0 0.0 -0.0 3.6545403003692627 0.0 -1.8272701501846313 -1.8272701501846313 6.145488262176514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.055818557739258 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00132878 -0.00284831 -0.00073338 +I 0.00000000 0.00000000 4.38512659 0.00143439 -0.00191506 -0.00536856 +I 1.82727015 1.82727015 1.76036179 -0.00276318 0.00476338 0.00610192 +3 +Lattice="3.6566221714019775 0.0 0.0 0.0 3.6566221714019775 0.0 -1.8283110857009888 -1.8283110857009888 4.51144552230835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.512372016906738 pbc="T T T" +Er 1.82831109 1.82831109 1.50381529 0.00027440 0.00050671 -0.00371224 +Au 0.00000000 0.00000000 -0.01000497 -0.00126168 -0.00209206 0.00074478 +Au 0.00000000 0.00000000 3.01763558 0.00098728 0.00158536 0.00296744 +3 +Lattice="-1.7097582817077637 1.7097582817077637 -2.415634870529175 1.7097578048706055 -1.7097578048706055 -2.415635585784912 -3.1169207096099854 -3.1169211864471436 2.415635347366333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.938148498535156 pbc="T T T" +Mg 0.00000000 0.00000000 0.00000000 -0.00062002 0.00059877 0.00015583 +Au -2.10964060 -2.10964060 0.00000000 0.00139473 0.00169268 -0.00022240 +Au -1.00728059 -1.00727999 -2.41563535 -0.00077470 -0.00229145 0.00006656 +3 +Lattice="2.835846424102783 -0.0 0.0 -0.0 2.835846424102783 0.0 -1.4179232120513916 -1.4179232120513916 6.536930561065674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.308259963989258 pbc="T T T" +As 1.41792321 1.41792321 2.17897630 -0.00100009 0.00133175 0.00026181 +Au 1.41792321 1.41792321 6.52513123 0.00058522 -0.00175765 0.00325516 +Au 0.00000000 0.00000000 4.36975193 0.00041486 0.00042590 -0.00351697 +3 +Lattice="2.9323625564575195 0.0 0.0 0.0 2.9323625564575195 0.0 -1.4661812782287598 -1.4661812782287598 4.526949882507324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.581209182739258 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00009203 0.00193322 0.00744513 +F 0.00000000 0.00000000 3.28817892 -0.00426400 -0.00035149 -0.02698651 +F 1.46618128 1.46618128 1.23877120 0.00417196 -0.00158172 0.01954135 +3 +Lattice="3.2662041187286377 -0.0 0.0 -0.0 3.2662041187286377 0.0 -1.6331020593643188 -1.6331020593643188 6.427046775817871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.330259323120117 pbc="T T T" +Sn 0.00000000 0.00000000 4.55176544 -0.00026329 0.00009787 -0.03835951 +Sn 1.63310206 1.63310206 1.87528121 -0.00063822 -0.00219273 0.03881571 +Au 0.00000000 0.00000000 0.00000000 0.00090150 0.00209485 -0.00045619 +2 +Lattice="3.5256335735321045 -0.0 -0.0 0.0 3.5256335735321045 -0.0 -0.0 -0.0 3.5256335735321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.215621948242188 pbc="T T T" +Ho 1.76281679 1.76281679 1.76281679 -0.00000722 0.00193460 -0.00041360 +Au 0.00000000 0.00000000 0.00000000 0.00000722 -0.00193459 0.00041360 +3 +Lattice="3.1437723636627197 -3.1437723636627197 3.1437723636627197 2.928178071975708 2.928177833557129 -1.1600000249245568e-07 -2.928178071975708 -1.1600000249245568e-07 2.928177833557129" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.804112434387207 pbc="T T T" +Tl 0.12356813 2.80460858 3.05174541 0.06374520 -0.06836393 0.06684443 +Tl 0.99622148 -0.99622262 3.92439890 -0.06484576 0.06580842 -0.06554843 +Au 2.02398372 0.90419304 2.02398324 0.00110054 0.00255552 -0.00129600 +3 +Lattice="-2.2546050548553467 2.2546050548553467 -1.6036227941513062 2.2546050548553467 -2.2546050548553467 -1.6036227941513062 -3.3891468048095703 -3.3891468048095703 1.6036227941513062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.548155784606934 pbc="T T T" +Au -2.41299152 -2.41299152 0.00000000 0.00430574 0.00503229 0.00317100 +Au -0.97615528 -0.97615528 -1.60362279 -0.00683314 0.00258430 -0.00312942 +N 0.00000000 0.00000000 0.00000000 0.00252740 -0.00761660 -0.00004159 +3 +Lattice="-1.38444185256958 1.38444185256958 -1.9539343118667603 1.3844413757324219 -1.3844413757324219 -1.953934907913208 -4.29263973236084 -4.292640209197998 1.9539345502853394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.790231704711914 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 -0.00012884 0.00141605 -0.00205889 +Au -2.94983697 -2.94983697 0.00000000 0.01339084 0.01355582 0.00140201 +Au -1.34280288 -1.34280252 -1.95393455 -0.01326203 -0.01497185 0.00065690 +2 +Lattice="-1.6527502536773682 1.6527502536773682 -1.3505171537399292 1.6527502536773682 -1.6527502536773682 -1.3505171537399292 -5.315278053283691 -5.315278053283691 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4507246017456055 pbc="T T T" +Au -2.65763950 -2.65763950 -1.35051680 0.00253814 0.00026608 -0.00054369 +Ne -0.00000035 -0.00000035 0.00000027 -0.00253814 -0.00026608 0.00054369 +3 +Lattice="3.6631457805633545 0.0 0.0 0.0 3.6631457805633545 0.0 -1.8315728902816772 -1.8315728902816772 4.7760820388793945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.561742782592773 pbc="T T T" +Au 1.83157289 1.83157289 4.36130524 0.00003657 -0.00026513 0.00296085 +Au 0.00000000 0.00000000 3.59883237 -0.00018811 -0.00006626 -0.00828269 +Br 1.83157289 1.83157289 1.59202778 0.00015153 0.00033139 0.00532186 +3 +Lattice="1.7491077184677124 -1.7491077184677124 1.7491077184677124 3.257132053375244 3.257132053375244 0.0 -3.257132053375244 -0.0 3.257132053375244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.874250411987305 pbc="T T T" +In 1.66874683 1.58838511 1.66874683 -0.00255269 -0.00117845 -0.00312660 +Au 1.75894570 -1.75894570 1.75894570 0.00093517 -0.00120265 0.00232054 +Au 0.07052388 -0.07052388 3.32765579 0.00161752 0.00238108 0.00080607 +3 +Lattice="-3.212010383605957 3.212010383605957 -1.4991707801818848 3.212010383605957 -3.212010383605957 -1.4991707801818848 -3.6968953609466553 -3.6968953609466553 1.4991707801818848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.424728393554688 pbc="T T T" +Au -2.46459699 -2.46459699 0.00000000 -0.00298418 -0.00345090 -0.00379315 +O -1.59125876 -1.59125876 -1.49917078 -0.01420176 -0.01216671 -0.00128643 +O -3.33793521 -3.33793521 -1.49917078 0.01718590 0.01561755 0.00507962 +3 +Lattice="1.5955102443695068 -1.5955102443695068 1.5955102443695068 3.436094284057617 3.436094284057617 0.0 -3.436094284057617 0.0 3.436094284057617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.986457824707031 pbc="T T T" +Nd -0.34770358 0.34770358 3.08839202 -0.00010108 0.00320199 0.00299578 +Nd 1.94321311 1.49288130 1.94321430 -0.00084164 -0.00158770 0.00022768 +Au -0.00000039 0.00000039 0.00000078 0.00094272 -0.00161427 -0.00322344 +3 +Lattice="3.884073257446289 0.0 0.0 -0.0 3.884073257446289 -0.0 -1.9420366287231445 -1.9420366287231445 4.4272050857543945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.852594375610352 pbc="T T T" +Tb 0.00000000 0.00000000 3.14482856 0.00202835 -0.00023400 0.00592017 +Tb 1.94203663 1.94203663 1.28237665 0.00008159 0.00005184 -0.00483446 +Au 0.00000000 0.00000000 0.00000000 -0.00210994 0.00018216 -0.00108571 +3 +Lattice="3.7937302589416504 -6.450000000768341e-07 -2.5800000003073364e-06 -6.450000000768341e-07 3.7937302589416504 -2.5800000003073364e-06 -1.8968627452850342 -1.8968627452850342 4.798268795013428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.982046604156494 pbc="T T T" +Na 0.00000141 0.00000141 3.33238363 0.00065042 0.00044535 0.00268447 +Na 1.89686537 1.89686537 1.46588004 0.00137770 0.00071963 -0.00345115 +Au 3.79372954 3.79372954 -0.00000516 -0.00202810 -0.00116498 0.00076669 +3 +Lattice="1.9378979206085205 -1.9378979206085205 1.9378979206085205 2.6110808849334717 2.6110808849334717 -0.0 -2.6110808849334717 -0.0 2.6110808849334717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.549863815307617 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00098610 0.00304415 -0.00423634 +F 0.64859772 -0.64859772 3.25967860 0.03944597 -0.04664316 0.04913305 +F 1.28930020 1.32178068 1.28930020 -0.03845984 0.04359904 -0.04489670 +3 +Lattice="3.6761832237243652 -0.0 -0.0 -0.0 3.6761832237243652 0.0 -1.8380916118621826 -1.8380916118621826 4.532814025878906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.955438613891602 pbc="T T T" +Tb 1.83809161 1.83809161 1.51093769 0.00023663 0.00309491 0.00014520 +Au 0.00000000 0.00000000 -0.01169315 0.00082033 -0.00165328 -0.02866138 +Au 0.00000000 0.00000000 3.03356838 -0.00105698 -0.00144162 0.02851620 +3 +Lattice="2.9336206912994385 -2.9336206912994385 2.9336206912994385 2.9416022300720215 2.9416022300720215 -0.0 -2.9416022300720215 0.0 2.9416022300720215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.01003646850586 pbc="T T T" +Te 1.10272348 -1.10272348 4.04432583 -0.02506253 0.02738203 -0.02805193 +Te 1.83089709 1.11070514 1.83089709 0.02527311 -0.02862070 0.02945237 +Au 0.00000000 0.00000000 0.00000000 -0.00021059 0.00123867 -0.00140042 +3 +Lattice="-2.2789056301116943 2.2789056301116943 -2.005706548690796 2.2789056301116943 -2.2789056301116943 -2.005706548690796 -4.389052867889404 -4.389052867889404 2.005706548690796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.241886138916016 pbc="T T T" +Te -1.64866698 -1.64866698 -2.00570488 -0.05509970 -0.05762675 -0.00418995 +Te -4.20340633 -4.20340633 -2.00570488 0.05573794 0.05777214 0.00335689 +Au -2.92603660 -2.92603660 0.00000161 -0.00063824 -0.00014539 0.00083304 +3 +Lattice="-2.400576114654541 2.400576114654541 -1.8721528053283691 2.400576114654541 -2.400576114654541 -1.8721528053283691 -4.249622821807861 -4.249622821807861 1.8721528053283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.415876388549805 pbc="T T T" +Au -2.77183509 -2.77183509 0.00000000 -0.00641366 0.00014612 0.00786739 +Au -1.47778773 -1.47778773 -1.87215281 0.00458827 -0.00187930 -0.00329195 +I 0.00000000 0.00000000 0.00000000 0.00182540 0.00173322 -0.00457546 +3 +Lattice="-1.5080879926681519 1.5080879926681519 -1.8221802711486816 1.5080879926681519 -1.5080879926681519 -1.8221802711486816 -4.694014549255371 -4.694014549255371 1.8221802711486816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.750362396240234 pbc="T T T" +Ta -1.56723833 -1.56723833 -1.82217968 -0.08315840 -0.08073813 -0.00273997 +Ta 0.00256764 0.00256764 0.00000056 0.08039826 0.08100532 0.00011820 +Au -3.12934279 -3.12934279 0.00000056 0.00276019 -0.00026719 0.00262176 +3 +Lattice="3.2111666202545166 0.0 -0.0 0.0 3.2111666202545166 -0.0 -1.6055833101272583 -1.6055833101272583 5.771195888519287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.647396087646484 pbc="T T T" +Hf 0.00000000 0.00000000 3.90266061 -0.00248222 -0.00141358 -0.00217374 +Hf 1.60558331 1.60558331 1.86853552 0.00202745 0.00088300 0.00579105 +Au 0.00000000 0.00000000 0.00000000 0.00045478 0.00053058 -0.00361730 +3 +Lattice="-1.6320840120315552 1.6320840120315552 -2.3083224296569824 1.632083535194397 -1.632083535194397 -2.3083231449127197 -4.075545310974121 -4.075545787811279 2.3083229064941406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.521421432495117 pbc="T T T" +Zr -1.41506147 -1.41506088 -2.30832219 0.00293121 0.00518541 0.00100683 +Zr -4.01899958 -4.01899910 -2.30832219 -0.00182245 -0.00471652 -0.00040382 +Au -2.71703029 -2.71703029 0.00000065 -0.00110875 -0.00046885 -0.00060298 +3 +Lattice="3.237372636795044 -0.0 0.0 -0.0 3.237372636795044 0.0 -1.618686318397522 -1.618686318397522 4.279318332672119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.993056297302246 pbc="T T T" +Li 0.00000000 0.00000000 2.93799043 0.00153032 -0.00036160 -0.01702096 +Li 1.61868632 1.61868632 1.34132791 0.00036707 -0.00202545 0.01441334 +Au 0.00000000 0.00000000 0.00000000 -0.00189737 0.00238707 0.00260762 +3 +Lattice="3.382685661315918 -0.0 0.0 0.0 3.382685661315918 0.0 -1.691342830657959 -1.691342830657959 4.414029598236084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.463639259338379 pbc="T T T" +Ag 0.00000000 0.00000000 2.94273162 -0.00040693 0.00020469 -0.01725765 +Ag 1.69134283 1.69134283 1.47129822 -0.00077419 0.00049597 0.01427348 +Au 0.00000000 0.00000000 0.00000000 0.00118110 -0.00070066 0.00298415 +3 +Lattice="-1.52113676071167 1.52113676071167 -2.118313789367676 1.5211362838745117 -1.5211362838745117 -2.118314504623413 -4.6151885986328125 -4.615189075469971 2.118314266204834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.841187477111816 pbc="T T T" +Hg -3.13820481 -3.13820481 0.00000000 0.00147962 0.00253735 0.00031418 +Hg -1.47698438 -1.47698390 -2.11831427 -0.00205963 -0.00298330 0.00041745 +Au 0.00000000 0.00000000 0.00000000 0.00058002 0.00044594 -0.00073165 +2 +Lattice="-1.4629524946212769 1.4629524946212769 -2.0689265727996826 1.4629520177841187 -1.4629520177841187 -2.06892728805542 -2.0689268112182617 -2.0689268112182617 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.25718879699707 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 -0.00118352 0.00135175 0.00096614 +Au -1.03446364 -1.03446317 -2.06892681 0.00118353 -0.00135175 -0.00096614 +3 +Lattice="-1.7351206541061401 1.7351206541061401 -2.435925006866455 1.735120177268982 -1.735120177268982 -2.4359257221221924 -2.972486972808838 -2.972487449645996 2.4359254837036133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.482110977172852 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 0.00009369 0.00077339 -0.00073729 +Au -1.99673462 -1.99673462 0.00000000 0.00117797 0.00121513 0.00098384 +Au -0.97575289 -0.97575235 -2.43592548 -0.00127166 -0.00198854 -0.00024657 +3 +Lattice="2.1764330863952637 -2.1764330863952637 2.1764330863952637 2.340230703353882 2.340230703353882 -0.0 -2.340230703353882 -0.0 2.340230703353882" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.620281219482422 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00388511 0.00237226 0.00145640 +O 0.90196025 -0.90196025 3.24219108 0.00512196 0.00289750 0.00182861 +O 1.27447295 1.06575787 1.27447295 -0.00900696 -0.00526981 -0.00328507 +3 +Lattice="3.4035048484802246 0.0 -0.0 0.0 3.4035048484802246 0.0 -1.7017524242401123 -1.7017524242401123 5.095186710357666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.780284881591797 pbc="T T T" +Nd 0.00000000 0.00000000 3.11559391 -0.00273570 -0.00063187 -0.00062655 +Nd 1.70175242 1.70175242 1.97959304 0.00292451 0.00134908 0.00064655 +Au 0.00000000 0.00000000 0.00000000 -0.00018881 -0.00071722 -0.00002000 +3 +Lattice="3.4072084426879883 -0.0 0.0 0.0 3.4072084426879883 -0.0 -1.7036042213439941 -1.7036042213439941 4.373107433319092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.16684913635254 pbc="T T T" +Ta 1.70360422 1.70360422 1.45770180 -0.00134078 -0.00573783 -0.00003387 +Au 1.70360422 1.70360422 4.35386515 -0.00224030 0.00227724 0.00200746 +Au 0.00000000 0.00000000 2.93464613 0.00358105 0.00346061 -0.00197363 +3 +Lattice="2.788604259490967 0.0 -0.0 -0.0 2.788604259490967 -0.0 -1.3943021297454834 -1.3943021297454834 4.377302646636963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.084421157836914 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00036952 0.00180885 0.00229073 +O 0.00000000 0.00000000 3.19304395 0.00186551 -0.00073529 -0.01573122 +O 1.39430213 1.39430213 1.18425882 -0.00149599 -0.00107351 0.01344055 +2 +Lattice="3.3536367416381836 0.0 0.0 0.0 3.3536367416381836 0.0 0.0 0.0 3.3536367416381836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.362638473510742 pbc="T T T" +Sc 1.67681837 1.67681837 1.67681837 0.00041865 -0.00063661 0.00040079 +Au 0.00000000 0.00000000 0.00000000 -0.00041865 0.00063660 -0.00040079 +3 +Lattice="1.5271328687667847 -1.5271328687667847 1.5271328687667847 3.2424354553222656 3.2424354553222656 -0.0 -3.2424354553222656 0.0 3.2424354553222656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.749916076660156 pbc="T T T" +W -0.09003813 0.09003813 3.15239787 0.01179636 -0.01166986 0.00877770 +W 1.61717069 1.62526476 1.61717117 -0.00685863 0.00773393 -0.00905646 +Au -0.00000018 0.00000018 0.00000035 -0.00493771 0.00393597 0.00027876 +3 +Lattice="-2.146533727645874 2.146533727645874 -1.572535753250122 2.146533727645874 -2.146533727645874 -1.572535753250122 -3.5822067260742188 -3.5822067260742188 1.572535753250122" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.835264205932617 pbc="T T T" +B 0.00000000 0.00000000 0.00000000 0.00366146 0.00636628 -0.00944182 +Au -2.58860707 -2.58860707 0.00000000 0.00859405 0.00697687 0.01114085 +Au -0.99359953 -0.99359953 -1.57253575 -0.01225545 -0.01334316 -0.00169904 +3 +Lattice="1.6180323362350464 -1.6180323362350464 1.6180323362350464 3.4049034118652344 3.4049034118652344 -0.0 -3.4049034118652344 -0.0 3.4049034118652344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.07248306274414 pbc="T T T" +Au 0.53934443 -0.53934443 0.53934443 0.00073322 0.00165120 0.00246300 +Au -0.59562337 0.59562337 2.80927992 -0.00026018 -0.00129252 -0.00128198 +Se 1.67431223 1.73059118 1.67431223 -0.00047304 -0.00035867 -0.00118101 +3 +Lattice="3.263282537460327 -0.0 -0.0 -0.0 3.263282537460327 0.0 -1.6316412687301636 -1.6316412687301636 5.76658821105957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.519176483154297 pbc="T T T" +Zr 0.00000000 0.00000000 3.92367363 -0.00099256 -0.00087845 -0.00192829 +Zr 1.63164127 1.63164127 1.84291446 0.00221051 0.00111293 0.00416101 +Au 0.00000000 3.26328254 0.00000000 -0.00121795 -0.00023448 -0.00223271 +2 +Lattice="-1.6392755508422852 1.6392755508422852 -2.3182928562164307 1.6392760276794434 -1.6392760276794434 -2.3182921409606934 -2.7960240840911865 -2.7960240840911865 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.045644760131836 pbc="T T T" +Sb 0.00000000 0.00000000 0.00000000 -0.00037409 -0.00021744 -0.00115043 +Au -1.39801180 -1.39801228 -2.31829262 0.00037409 0.00021745 0.00115044 +3 +Lattice="1.5472873449325562 -1.5472873449325562 1.5472873449325562 3.086961507797241 3.086961507797241 0.0 -3.086961507797241 -0.0 3.086961507797241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.672222137451172 pbc="T T T" +Ru -0.25534290 0.25534290 2.83161783 -0.00102542 0.00341840 0.00369439 +Ru 1.80263150 1.28433013 1.80263066 0.00381215 -0.00156845 -0.00327203 +Au 0.00000063 -0.00000063 -0.00000018 -0.00278672 -0.00184998 -0.00042237 +3 +Lattice="3.6229500770568848 0.0 -0.0 -0.0 3.6229500770568848 0.0 -1.8114750385284424 -1.8114750385284424 4.838950157165527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.329758644104004 pbc="T T T" +Na 1.81147504 1.81147504 1.61298418 0.00110825 -0.00238079 -0.00012489 +Au 1.81147504 1.81147504 4.46337986 -0.00288661 0.00139650 0.00544926 +Au 0.00000000 0.00000000 3.60153890 0.00177836 0.00098429 -0.00532437 +2 +Lattice="-2.3944711685180664 2.3944711685180664 -1.479932188987732 2.3944711685180664 -2.3944711685180664 -1.479932188987732 -2.0929739475250244 -2.0929739475250244 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.100709915161133 pbc="T T T" +Au -1.04648733 -1.04648733 -1.47993326 0.00310922 -0.00002105 0.00343614 +N -0.00000038 -0.00000038 -0.00000113 -0.00310924 0.00002104 -0.00343615 +3 +Lattice="-2.240933656692505 2.240933656692505 -1.8446965217590332 2.240933656692505 -2.240933656692505 -1.8446965217590332 -7.339686393737793 -7.339686393737793 1.8446965217590332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.1359062194824219 pbc="T T T" +Au -4.89312363 -4.89312363 0.00000000 0.00281702 0.00150905 0.00153193 +Xe -2.64750051 -2.64750051 -1.84469652 0.00947824 0.01108335 0.00121476 +Xe -7.13874674 -7.13874674 -1.84469652 -0.01229525 -0.01259243 -0.00274667 +3 +Lattice="3.4571194648742676 -0.0 0.0 -0.0 3.4571194648742676 0.0 -1.7285597324371338 -1.7285597324371338 6.15133810043335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.908943176269531 pbc="T T T" +Tl 0.00000000 0.00000000 0.23796488 0.00011313 0.00003914 0.01487479 +Tl 0.00000000 0.00000000 3.86292768 0.00101133 -0.00076887 -0.01536955 +Au 1.72855973 1.72855973 2.05044627 -0.00112446 0.00072973 0.00049476 +3 +Lattice="1.6222875118255615 -1.6222875118255615 1.6222875118255615 3.505826473236084 3.505826473236084 -0.0 -3.505826473236084 -0.0 3.505826473236084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.50357723236084 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00168520 0.00262482 -0.00206535 +Se -1.16860878 1.16860878 2.33721757 -0.00255987 -0.00402739 0.00003651 +Se 1.16860878 2.33721757 1.16860878 0.00087468 0.00140258 0.00202884 +2 +Lattice="-1.6208233833312988 1.6208233833312988 -1.4168319702148438 1.6208233833312988 -1.6208233833312988 -1.4168319702148438 -3.44655179977417 -3.44655179977417 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.857240676879883 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 -0.00163573 -0.00238222 0.00290947 +Au -1.72327590 -1.72327590 -1.41683209 0.00163573 0.00238222 -0.00290954 +3 +Lattice="-1.7704379558563232 1.7704379558563232 -2.5034584999084473 1.770437479019165 -1.770437479019165 -2.5034594535827637 -3.0814387798309326 -3.081439256668091 2.5034589767456055" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.408201217651367 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 0.00144028 0.00120789 -0.00109730 +Au -2.04437995 -2.04437995 0.00000000 0.02963448 0.03056847 0.00146588 +Au -1.03705931 -1.03705871 -2.50345898 -0.03107473 -0.03177636 -0.00036857 +3 +Lattice="-1.4511010646820068 1.4511010646820068 -2.0590322017669678 1.4511005878448486 -1.4511005878448486 -2.059032678604126 -4.0989580154418945 -4.098958492279053 2.059032440185547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.465191841125488 pbc="T T T" +Al -1.40495837 -1.40495789 -2.05903172 0.00028096 0.00265631 0.00056616 +Al -4.06031799 -4.06031752 -2.05903172 -0.00145138 -0.00333846 -0.00163616 +Au -2.73263812 -2.73263812 0.00000058 0.00117042 0.00068218 0.00107001 +2 +Lattice="2.9845082759857178 -0.0 -0.0 -0.0 2.9845082759857178 -0.0 -0.0 -0.0 2.9845082759857178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.188849449157715 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00059831 0.00057860 0.00157603 +F 1.49225414 1.49225414 1.49225414 -0.00059832 -0.00057858 -0.00157604 +3 +Lattice="3.621090888977051 -0.0 -0.0 0.0 3.621090888977051 -0.0 -1.8105454444885254 -1.8105454444885254 4.264191627502441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.121408462524414 pbc="T T T" +In 1.81054544 1.81054544 1.42139745 -0.00204169 -0.00130742 -0.00142085 +Au 1.81054544 1.81054544 4.26141119 0.00152558 -0.00000631 -0.01018783 +Au 0.00000000 0.00000000 2.84557533 0.00051612 0.00131373 0.01160870 +2 +Lattice="-2.009446859359741 2.009446859359741 -2.8417861461639404 2.009446382522583 -2.009446382522583 -2.8417868614196777 -2.8417866230010986 -2.8417866230010986 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.056385040283203 pbc="T T T" +Rb 0.00000000 0.00000000 0.00000000 -0.00028526 0.00061128 0.00224694 +Au -1.42089367 -1.42089295 -2.84178638 0.00028526 -0.00061128 -0.00224692 +3 +Lattice="3.540925979614258 0.0 0.0 -0.0 3.540925979614258 0.0 -1.770462989807129 -1.770462989807129 4.357800006866455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.406030654907227 pbc="T T T" +Zr 1.77046299 1.77046299 1.45260012 -0.00061416 -0.00020209 -0.00035590 +Au 1.77046299 1.77046299 4.34388399 0.00020355 -0.00001823 -0.04657869 +Au 0.00000000 0.00000000 2.91911650 0.00041061 0.00022032 0.04693458 +3 +Lattice="1.6116102933883667 -1.6116102933883667 1.6116102933883667 3.2274796962738037 3.2274796962738037 -0.0 -3.2274796962738037 -0.0 3.2274796962738037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.461742401123047 pbc="T T T" +Ag -0.00509163 0.00509163 3.22238803 0.00764483 -0.00811492 0.00745352 +Ag 1.61670196 1.61077774 1.61670196 -0.00831557 0.00765451 -0.00600867 +Au 0.00000000 0.00000000 0.00000000 0.00067073 0.00046043 -0.00144486 +3 +Lattice="-2.445629835128784 2.445629835128784 -1.851623296737671 2.445629835128784 -2.445629835128784 -1.851623296737671 -3.94928240776062 -3.94928240776062 1.851623296737671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.776756286621094 pbc="T T T" +Au -2.63285351 -2.63285351 0.00000000 -0.00550308 -0.00497555 -0.00129472 +Se -1.48364854 -1.48364854 -1.85162330 0.03713285 0.03431892 -0.00275579 +Se -3.78205872 -3.78205872 -1.85162330 -0.03162976 -0.02934338 0.00405049 +3 +Lattice="-1.7400156259536743 1.7400156259536743 -2.4604413509368896 1.7400150299072266 -1.7400150299072266 -2.460442066192627 -3.468883514404297 -3.468883991241455 2.460441827774048" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.357832908630371 pbc="T T T" +Gd -1.03867185 -1.03867126 -2.46044111 0.00063875 0.00246956 0.00147907 +Gd -3.58650661 -3.58650613 -2.46044111 -0.00174547 -0.00200795 -0.00337129 +Au -2.31258893 -2.31258893 0.00000070 0.00110673 -0.00046161 0.00189222 +3 +Lattice="1.8742765188217163 -1.8742765188217163 1.8742765188217163 3.2663018703460693 3.2663018703460693 -0.0 -3.2663018703460693 -0.0 3.2663018703460693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.313109397888184 pbc="T T T" +Dy -0.14746341 0.14746341 3.11883807 0.00592331 -0.00510487 -0.00046328 +Dy 2.02174020 1.24456155 2.02173972 -0.00152684 0.00339761 0.00204361 +Au 0.00000013 3.26630163 3.26630163 -0.00439648 0.00170726 -0.00158032 +3 +Lattice="-1.6707473993301392 1.6707473993301392 -2.363056182861328 1.670746922492981 -1.670746922492981 -2.3630568981170654 -3.613409996032715 -3.613410472869873 2.3630564212799072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.029882431030273 pbc="T T T" +Pm -0.98578584 -0.98578531 -2.36305594 0.00141448 -0.00085096 0.00080219 +Pm -3.83209610 -3.83209562 -2.36305594 -0.00072667 0.00184167 0.00022847 +Au -2.40894079 -2.40894079 0.00000067 -0.00068781 -0.00099070 -0.00103066 +3 +Lattice="2.862265110015869 -2.862265110015869 2.862265110015869 2.898284912109375 2.898284912109375 0.0 -2.898284912109375 0.0 2.898284912109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.925881385803223 pbc="T T T" +Sb 1.03456891 -1.03456891 3.93285179 0.14981359 -0.14557375 0.14683536 +Sb 1.82769752 1.07058728 1.82769561 -0.14928091 0.14614026 -0.14857936 +Au 0.00000066 2.89828420 2.89828348 -0.00053267 -0.00056655 0.00174402 +3 +Lattice="-1.5199874639511108 1.5199874639511108 -2.1503140926361084 1.5199869871139526 -1.5199869871139526 -2.1503148078918457 -3.0375494956970215 -3.0375499725341797 2.1503143310546875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.836119651794434 pbc="T T T" +Cu -0.94435775 -0.94435728 -2.15031385 0.00366419 0.00546862 0.00111756 +Cu -0.06815972 -0.06815972 0.00000061 -0.00327608 -0.00491947 -0.00015778 +Au -2.02503347 -2.02503347 0.00000061 -0.00038811 -0.00054915 -0.00095975 +3 +Lattice="3.506337881088257 -0.0 0.0 -0.0 3.506337881088257 0.0 -1.7531689405441284 -1.7531689405441284 5.114893913269043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.63812255859375 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 -0.00110882 -0.00060311 -0.00294798 +Au 0.00000000 0.00000000 3.22513938 0.00076405 -0.00097218 0.01739275 +Au 1.75316894 1.75316894 1.88975441 0.00034478 0.00157529 -0.01444480 +3 +Lattice="3.417802333831787 0.0 0.0 0.0 3.417802333831787 0.0 -1.7089011669158936 -1.7089011669158936 4.407567501068115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.937511444091797 pbc="T T T" +Mg 1.70890117 1.70890117 1.46918964 -0.00042470 0.00107277 0.00037438 +Au 0.00000000 0.00000000 0.04483810 -0.00045909 -0.00069919 0.00156034 +Au 0.00000000 0.00000000 2.89354134 0.00088377 -0.00037358 -0.00193473 +2 +Lattice="-1.875527024269104 1.875527024269104 -2.652395486831665 1.8755264282226562 -1.8755264282226562 -2.6523962020874023 -2.652395248413086 -2.652395248413086 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.060689449310303 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 0.00022964 -0.00281408 -0.00022961 +Au -1.32619798 -1.32619739 -2.65239573 -0.00022964 0.00281410 0.00022962 +3 +Lattice="-1.8456439971923828 1.845646858215332 -2.5776073932647705 1.8456463813781738 -1.845643401145935 -2.577608346939087 -3.1029796600341797 -3.102980136871338 2.5776054859161377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.05660343170166 pbc="T T T" +Sb 0.00000000 0.00000000 0.00000000 0.00174696 0.00007276 -0.00177860 +Au -2.02818871 -2.02818871 -0.00000165 -0.12741624 -0.12483727 0.00115136 +Au -1.07478845 -1.07478797 -2.57760882 0.12566927 0.12476450 0.00062724 +3 +Lattice="1.5447598695755005 -1.5447598695755005 1.5447598695755005 3.246417760848999 3.246417760848999 -0.0 -3.246417760848999 -0.0 3.246417760848999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.3934268951416 pbc="T T T" +Mo 1.59705913 1.64935756 1.59705913 -0.00026797 0.00040096 -0.00049421 +Au 1.28729975 -1.28730083 1.28729975 -0.00077038 0.00040180 0.00165860 +Au 0.20516053 -0.20516160 3.45157838 0.00103832 -0.00080272 -0.00116438 +3 +Lattice="3.1117541790008545 -3.1117541790008545 3.1117541790008545 2.5882654190063477 2.5882654190063477 -0.0 -2.5882654190063477 -0.0 2.5882654190063477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.978740692138672 pbc="T T T" +Eu 1.04492450 -1.04492450 3.63318992 0.00250982 0.00772601 -0.00008173 +Eu 2.06682968 0.52143586 2.06682968 -0.00184786 -0.00812949 0.00065318 +Au 0.00000000 0.00000000 0.00000000 -0.00066196 0.00040345 -0.00057145 +3 +Lattice="-1.7534464597702026 1.7534464597702026 -2.472783088684082 1.7534459829330444 -1.7534459829330444 -2.4727838039398193 -3.6230945587158203 -3.6230952739715576 2.472783327102661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.63928508758545 pbc="T T T" +Pb -2.41539717 -2.41539717 0.00000000 -0.00024915 0.00071398 -0.00167676 +Au -1.08065259 -1.08065212 -2.47278333 -0.00119787 -0.00225275 0.00149115 +Au -0.12704688 -0.12704688 0.00000000 0.00144699 0.00153881 0.00018561 +3 +Lattice="3.014859199523926 0.0 0.0 -0.0 3.014859199523926 0.0 -1.507429599761963 -1.507429599761963 5.955181121826172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.118138313293457 pbc="T T T" +Ge 0.00000000 0.00000000 4.09550667 0.00113923 0.00132583 0.00134173 +Ge 1.50742960 1.50742960 1.85967445 -0.00206904 -0.00195093 -0.00100601 +Au 0.00000000 0.00000000 0.00000000 0.00092983 0.00062509 -0.00033572 +3 +Lattice="5.105100154876709 -5.105100154876709 5.105100154876709 3.895634174346924 3.895634174346924 0.0 -3.895634174346924 0.0 3.895634174346924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.812227249145508 pbc="T T T" +Cs 2.96777439 -2.96777439 6.86340857 -0.83383620 0.82963490 -0.83745670 +Cs 2.13732576 1.75830853 2.13732576 0.83540553 -0.82984293 0.83353090 +Au 0.00000000 0.00000000 0.00000000 -0.00156935 0.00020797 0.00392581 +3 +Lattice="1.660510540008545 -1.660510540008545 1.660510540008545 3.1036927700042725 3.1036927700042725 -0.0 -3.1036927700042725 -0.0 3.1036927700042725" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.814855575561523 pbc="T T T" +Zn 1.58806837 1.51562536 1.58806837 -0.00125028 0.00202760 -0.00100454 +Au 3.21072912 2.99665737 0.10703635 0.00103709 -0.00357518 0.00338471 +Au -0.03459248 0.03459334 3.06910038 0.00021319 0.00154758 -0.00238019 +3 +Lattice="3.700404644012451 -0.0 0.0 0.0 3.700404644012451 -0.0 -1.8502023220062256 -1.8502023220062256 4.588793754577637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.554890632629395 pbc="T T T" +Nd 1.85020232 1.85020232 1.52959764 -0.00029272 -0.00033413 -0.00179096 +Au 1.85020232 1.85020232 4.56434488 -0.00194297 0.00081706 0.00430120 +Au 0.00000000 0.00000000 3.08364439 0.00223570 -0.00048293 -0.00251022 +2 +Lattice="3.55195951461792 -0.0 -0.0 0.0 3.55195951461792 0.0 -0.0 0.0 3.55195951461792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.957744598388672 pbc="T T T" +Eu 1.77597976 1.77597976 1.77597976 -0.00068297 0.00175036 -0.00004479 +Au 0.00000000 0.00000000 0.00000000 0.00068298 -0.00175036 0.00004479 +3 +Lattice="-1.6739188432693481 1.6739188432693481 -1.3940507173538208 1.6739188432693481 -1.6739188432693481 -1.3940507173538208 -5.124526023864746 -5.124526023864746 1.3940507173538208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.218233108520508 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 0.00209632 0.00266589 -0.00386947 +Au -3.45041490 -3.45041490 0.00000000 -0.05205333 -0.05430371 0.00255242 +Au -1.67411089 -1.67411089 -1.39405072 0.04995702 0.05163776 0.00131705 +3 +Lattice="3.471797227859497 -3.471797227859497 3.471797227859497 3.639784097671509 3.639784097671509 0.0 -3.639784097671509 -0.0 3.639784097671509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.7911520004272461 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00155242 -0.00267461 -0.00133756 +Xe 1.37372971 -1.37372971 5.01351404 0.04040335 -0.04019795 0.03779662 +Xe 2.09806752 1.54171669 2.09806752 -0.03885095 0.04287258 -0.03645903 +3 +Lattice="3.5887837409973145 0.0 -0.0 0.0 3.5887837409973145 0.0 -1.7943918704986572 -1.7943918704986572 4.4307379722595215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.70987606048584 pbc="T T T" +Cd 0.00000000 0.00000000 2.98029041 -0.00002219 -0.00138834 0.01329652 +Cd 1.79439187 1.79439187 1.45044780 0.00040188 0.00103924 -0.01479689 +Au 1.79439187 1.79439187 4.43073797 -0.00037970 0.00034910 0.00150037 +3 +Lattice="-1.9442739486694336 1.9442739486694336 -1.440260887145996 1.9442739486694336 -1.9442739486694336 -1.440260887145996 -4.634726524353027 -4.634726524353027 1.440260887145996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.097467422485352 pbc="T T T" +Au -3.13873386 -3.13873386 0.00000000 0.00601012 0.00212740 0.00017033 +Au -1.49599254 -1.49599254 -1.44026089 0.00104389 -0.00145759 -0.00035759 +S 0.00000000 0.00000000 0.00000000 -0.00705400 -0.00066984 0.00018724 +3 +Lattice="1.5208401679992676 -1.5208401679992676 1.5208401679992676 3.251274347305298 3.251274347305298 0.0 -3.251274347305298 0.0 3.251274347305298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.384197235107422 pbc="T T T" +Tc 1.59070468 1.66056848 1.59070468 0.00133606 0.00016017 0.00078428 +Au 1.26736665 -1.26736772 1.26736665 -0.00366163 -0.00011942 0.00113131 +Au 0.18360862 -0.18360966 3.43488288 0.00232557 -0.00004074 -0.00191556 +3 +Lattice="-2.4787497520446777 2.4787497520446777 -1.8231356143951416 2.4787497520446777 -2.4787497520446777 -1.8231356143951416 -4.112565517425537 -4.112565517425537 1.8231356143951416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.251673698425293 pbc="T T T" +Au -2.74171090 -2.74171090 0.00000000 0.00010954 0.00131814 -0.00117692 +Cl -1.62177479 -1.62177479 -1.82313561 -0.00564961 -0.00265545 -0.00271864 +Cl -3.86164713 -3.86164713 -1.82313561 0.00554009 0.00133730 0.00389549 +3 +Lattice="3.6130435466766357 -0.0 0.0 -0.0 3.6130435466766357 0.0 -1.8065217733383179 -1.8065217733383179 3.8326992988586426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.538378715515137 pbc="T T T" +Al 0.00000000 0.00000000 2.57349443 -0.00229246 0.00126934 -0.01013037 +Al 1.80652177 1.80652177 1.25920498 0.00106451 -0.00129365 0.00932058 +Au 1.80652177 1.80652177 3.83269930 0.00122797 0.00002430 0.00080981 +3 +Lattice="4.740320682525635 -9.999999717180685e-10 -3.999999886872274e-09 -9.999999717180685e-10 4.740320682525635 -3.999999886872274e-09 -2.3701603412628174 -2.3701603412628174 3.3586583137512207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.06906509399414 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00215100 -0.00396469 0.00182318 +N 0.00000000 0.00000000 2.80538034 0.01182335 -0.00866801 -0.29305595 +N 2.37016034 2.37016034 0.55327809 -0.01397435 0.01263270 0.29123276 +3 +Lattice="1.5857747793197632 -1.5857747793197632 1.5857747793197632 3.1421918869018555 3.1421918869018555 -0.0 -3.1421918869018555 -0.0 3.1421918869018555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.781620025634766 pbc="T T T" +Li 1.57598913 1.56620276 1.57598913 -0.00212836 -0.00298274 0.00197486 +Au 0.08856985 -0.08856985 0.08856985 -0.00188348 0.00256064 -0.00121983 +Au -0.07878345 0.07878345 3.06340861 0.00401183 0.00042211 -0.00075503 +3 +Lattice="-1.4485273361206055 1.4485273361206055 -2.0542612075805664 1.4485268592834473 -1.4485268592834473 -2.0542619228363037 -3.517291307449341 -3.517291784286499 2.0542614459991455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.350883483886719 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 -0.00220955 -0.00151831 -0.00103951 +Au -2.51456356 -2.51456356 0.00000000 0.00421293 0.00626284 -0.00307056 +Au -1.00272810 -1.00272763 -2.05426145 -0.00200341 -0.00474455 0.00411007 +2 +Lattice="3.50929594039917 0.0 0.0 0.0 3.50929594039917 0.0 0.0 0.0 3.50929594039917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.73643159866333 pbc="T T T" +Yb 1.75464797 1.75464797 1.75464797 0.00331502 0.00034533 0.00058210 +Au 0.00000000 0.00000000 0.00000000 -0.00331507 -0.00034532 -0.00058211 +3 +Lattice="-2.1667227745056152 2.1667227745056152 -3.0643389225006104 2.166722059249878 -2.166722059249878 -3.0643398761749268 -6.114018440246582 -6.114019393920898 3.0643393993377686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.053314208984375 pbc="T T T" +Cs -2.69020438 -2.69020367 -3.06433845 -0.15323766 -0.14730960 0.00298821 +Cs -5.46181965 -5.46181917 -3.06433845 0.15322351 0.15224130 0.00000905 +Au -4.07601166 -4.07601166 0.00000087 0.00001414 -0.00493171 -0.00299742 +2 +Lattice="-2.0760960578918457 2.0760960578918457 -2.936042070388794 2.0760953426361084 -2.0760953426361084 -2.9360430240631104 -2.936042308807373 -2.936042308807373 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.130749702453613 pbc="T T T" +Cs 0.00000000 0.00000000 0.00000000 0.00100403 0.00220911 0.00082923 +Au -1.46802151 -1.46802080 -2.93604255 -0.00100403 -0.00220910 -0.00082924 +2 +Lattice="-1.7174081802368164 1.7174081802368164 -2.428744316101074 1.7174086570739746 -1.7174086570739746 -2.428743600845337 -2.5274643898010254 -2.5274643898010254 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.078680038452148 pbc="T T T" +Sn -0.81005442 -4.24487162 -2.42874289 0.00054960 -0.00077917 -0.00136221 +Au -1.26373065 -1.26373112 -2.42874312 -0.00054960 0.00077917 0.00136220 +3 +Lattice="3.7849626541137695 0.0 0.0 0.0 3.7849626541137695 0.0 -1.8924813270568848 -1.8924813270568848 5.091202735900879" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.814916610717773 pbc="T T T" +Te 0.00000000 0.00000000 3.63916445 -0.00278279 -0.00030635 0.06297153 +Te 1.89248133 1.89248133 1.45203805 0.00343461 0.00475185 -0.06591547 +Au 0.00000000 0.00000000 0.00000000 -0.00065186 -0.00444552 0.00294402 +3 +Lattice="3.7541773319244385 -3.7541773319244385 3.7541773319244385 3.105257034301758 3.105257034301758 0.0 -3.105257034301758 0.0 3.105257034301758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.4776411056518555 pbc="T T T" +Au 3.12848234 -3.12848234 3.12848234 -0.00307917 -0.00096989 0.00147960 +Au 2.09339666 -2.09339666 5.19865370 0.00193592 -0.00068601 0.00120430 +Xe 2.28647947 0.81877756 2.28647947 0.00114325 0.00165589 -0.00268391 +3 +Lattice="1.5762746334075928 -1.5762746334075928 1.5762746334075928 3.2638096809387207 3.2638096809387207 0.0 -3.2638096809387207 0.0 3.2638096809387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.719646453857422 pbc="T T T" +Nb 1.61336207 1.65044868 1.61336207 0.00024818 0.00004781 -0.00004138 +Au 1.31356287 -1.31356180 1.31356287 -0.00095109 -0.00040748 0.00102267 +Au 0.22562627 -0.22562519 3.48943591 0.00070291 0.00035967 -0.00098129 +3 +Lattice="3.420269012451172 0.0 0.0 0.0 3.420269012451172 0.0 -1.710134506225586 -1.710134506225586 4.264812469482422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.068455696105957 pbc="T T T" +Au 0.00000000 0.00000000 0.01245127 0.00083835 0.00104586 0.00255252 +Au 0.00000000 0.00000000 2.83075643 0.00170351 -0.00005874 -0.00169265 +S 1.71013451 1.71013451 1.42160392 -0.00254187 -0.00098713 -0.00085989 +3 +Lattice="3.6128835678100586 0.0 -0.0 0.0 3.6128835678100586 -0.0 -1.8064417839050293 -1.8064417839050293 4.418182373046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.294906616210938 pbc="T T T" +Lu 1.80644178 1.80644178 1.47272706 -0.00124459 0.00076402 -0.00153853 +Au 0.00000000 0.00000000 0.01123037 0.00195958 -0.00072239 0.00662489 +Au 0.00000000 0.00000000 2.93422365 -0.00071500 -0.00004164 -0.00508638 +3 +Lattice="2.7706716060638428 0.0 0.0 0.0 2.7706716060638428 0.0 -1.3853358030319214 -1.3853358030319214 6.322854995727539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.830097198486328 pbc="T T T" +Mo 1.38533580 1.38533580 2.10761833 0.00097236 0.00042905 0.00192262 +Au 0.00000000 0.00000000 0.07054108 -0.00176777 0.00051047 -0.00353703 +Au 0.00000000 0.00000000 4.14469576 0.00079546 -0.00093958 0.00161441 +3 +Lattice="2.989790201187134 0.0 -0.0 0.0 2.989790201187134 -0.0 -1.494895100593567 -1.494895100593567 9.149494171142578" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.758068084716797 pbc="T T T" +Au 1.49489510 1.49489510 8.54774380 0.00012160 0.00184475 0.01005359 +Au 0.00000000 0.00000000 6.70141315 -0.00027603 -0.00037295 -0.00931102 +Kr 1.49489510 1.49489510 3.04983163 0.00015444 -0.00147179 -0.00074257 +3 +Lattice="3.058720111846924 -3.058720111846924 3.058720111846924 2.829378366470337 2.829378366470337 -0.0 -2.829378366470337 0.0 2.829378366470337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3457512855529785 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00112023 -0.00073736 -0.00355445 +Br 1.27978301 -1.27978301 4.10916138 -0.00730760 0.00385696 -0.00218387 +Br 1.77893710 1.05044138 1.77893710 0.00618736 -0.00311963 0.00573830 +3 +Lattice="3.3984591960906982 -0.0 0.0 -0.0 3.3984591960906982 0.0 -1.6992295980453491 -1.6992295980453491 5.004237651824951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.122230529785156 pbc="T T T" +Eu 0.00000000 0.00000000 3.08909249 -0.00093633 -0.00155781 0.00398638 +Eu 1.69922960 1.69922960 1.91514528 0.00053677 -0.00105611 -0.00490988 +Au 0.00000000 0.00000000 0.00000000 0.00039956 0.00261393 0.00092350 +2 +Lattice="3.0646698474884033 0.0 -0.0 0.0 3.0646698474884033 0.0 0.0 0.0 3.0646698474884033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.267943382263184 pbc="T T T" +Cr 1.53233492 1.53233492 1.53233492 -0.00034340 -0.00095864 0.00207174 +Au 0.00000000 0.00000000 0.00000000 0.00034337 0.00095861 -0.00207176 +3 +Lattice="1.7110096216201782 -1.7110096216201782 1.7110096216201782 3.096687078475952 3.096687078475952 0.0 -3.096687078475952 -0.0 3.096687078475952" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.556669235229492 pbc="T T T" +Al 1.60256541 1.49412060 1.60256541 -0.00003589 -0.00226595 -0.00195644 +Au 0.11597727 2.98070884 3.21266437 -0.01070284 0.01100058 -0.00569792 +Au -0.00753340 0.00753247 3.08915353 0.01073873 -0.00873463 0.00765437 +3 +Lattice="-1.88260817527771 1.88260817527771 -2.6622257232666016 1.8826075792312622 -1.8826075792312622 -2.662226676940918 -3.444734573364258 -3.444735288619995 2.6622262001037598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.980340480804443 pbc="T T T" +Na -1.24374747 -1.24374688 -2.66222548 -0.01649277 -0.01484892 0.00022978 +Na -3.34923339 -3.34923291 -2.66222548 0.01689072 0.01533876 -0.00085035 +Au -2.29649019 -2.29649019 0.00000075 -0.00039796 -0.00048984 0.00062058 +3 +Lattice="2.7729227542877197 0.0 0.0 0.0 2.7729227542877197 0.0 -1.3864613771438599 -1.3864613771438599 6.209893703460693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.511634826660156 pbc="T T T" +Ir 1.38646138 1.38646138 2.06996465 -0.00166836 -0.00174422 0.00084971 +Au 0.00000000 0.00000000 0.04778547 0.00003601 -0.00097094 -0.00640962 +Au 0.00000000 0.00000000 4.09214354 0.00163236 0.00271512 0.00555995 +3 +Lattice="3.304645299911499 -0.0 -0.0 -0.0 3.304645299911499 -0.0 -1.6523226499557495 -1.6523226499557495 4.47273063659668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.740121841430664 pbc="T T T" +W 0.00000000 0.00000000 2.87138224 -0.00723545 -0.00224029 -0.01201795 +W 1.65232265 1.65232265 1.60134852 0.00373614 0.00005047 0.01291683 +Au 3.30464530 3.30464530 0.00000000 0.00349931 0.00218980 -0.00089883 +3 +Lattice="3.304769515991211 0.0 0.0 -0.0 3.304769515991211 0.0 -1.6523847579956055 -1.6523847579956055 4.1690216064453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.181257247924805 pbc="T T T" +Cr 1.65238476 1.65238476 1.38967395 -0.00341222 0.00010020 -0.00202345 +Au 0.00000000 0.00000000 0.03584953 0.00165253 -0.00065523 -0.00245529 +Au 0.00000000 0.00000000 2.74349833 0.00175974 0.00055501 0.00447878 +3 +Lattice="-1.3770333528518677 1.3770333528518677 -1.947313666343689 1.3770328760147095 -1.3770328760147095 -1.9473142623901367 -4.115238666534424 -4.115239143371582 1.947313904762268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.356478691101074 pbc="T T T" +Fe 0.00000000 0.00000000 0.00000000 -0.00184128 0.00116376 -0.00173229 +Au -2.84310389 -2.84310389 0.00000000 0.01657300 0.01623151 0.00193007 +Au -1.27213526 -1.27213478 -1.94731390 -0.01473173 -0.01739529 -0.00019781 +2 +Lattice="-1.6895438432693481 1.6895438432693481 -1.3645890951156616 1.6895438432693481 -1.6895438432693481 -1.3645890951156616 -3.384427547454834 -3.384427547454834 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.773154258728027 pbc="T T T" +Ir 0.00000000 0.00000000 0.00000000 -0.00160707 -0.00221824 0.00192658 +Au -1.69221377 -1.69221377 -1.36458910 0.00160708 0.00221824 -0.00192656 +3 +Lattice="2.054300308227539 -2.054300308227539 2.054300308227539 3.3691515922546387 3.3691515922546387 0.0 -3.3691515922546387 0.0 3.3691515922546387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.950992584228516 pbc="T T T" +Lu 0.38305005 -0.38305005 3.75220227 -0.00311436 0.00949296 -0.00868605 +Lu 1.67124975 1.69790173 1.67125046 0.00075740 -0.00155069 0.00603369 +Au -0.00000024 0.00000024 0.00000049 0.00235696 -0.00794227 0.00265239 +3 +Lattice="1.5831490755081177 -1.5831490755081177 1.5831490755081177 3.388214349746704 3.388214349746704 -0.0 -3.388214349746704 -0.0 3.388214349746704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.146602630615234 pbc="T T T" +Ge -1.12940526 1.12940526 2.25881028 -0.00061887 -0.00081002 0.00191377 +Ge 2.71255350 0.67566109 2.71255445 0.00074074 0.00107706 0.00077923 +Au -1.80506587 -1.58314860 4.97136402 -0.00012187 -0.00026706 -0.00269300 +3 +Lattice="3.7935047149658203 0.0 0.0 -0.0 3.7935047149658203 0.0 -1.8967523574829102 -1.8967523574829102 5.295150279998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.45986557006836 pbc="T T T" +Ba 1.89675236 1.89675236 1.76505005 0.00033412 0.00111093 -0.00228876 +Au 1.89675236 1.89675236 5.00353336 -0.00294519 -0.00098563 0.00549173 +Au 0.00000000 0.00000000 3.82171702 0.00261107 -0.00012531 -0.00320299 +3 +Lattice="3.8333048820495605 -0.0 -0.0 -0.0 3.8333048820495605 -0.0 -1.9166524410247803 -1.9166524410247803 4.66554069519043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.068912506103516 pbc="T T T" +La 1.91665244 1.91665244 1.55517983 -0.00034344 0.00074210 0.00041249 +Au 0.00000000 0.00000000 -0.02256250 0.00077638 -0.00108260 -0.00225855 +Au 0.00000000 0.00000000 3.13292217 -0.00043295 0.00034050 0.00184609 +3 +Lattice="1.5612473487854004 -1.5612473487854004 1.5612473487854004 3.1429388523101807 3.1429388523101807 -0.0 -3.1429388523101807 0.0 3.1429388523101807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.841400146484375 pbc="T T T" +Re -0.11919060 0.11919060 3.02374935 -0.00081757 0.00611121 0.00198437 +Re 1.68043721 1.46250165 1.68043828 0.00113410 -0.00826498 -0.00363792 +Au -0.00000037 0.00000037 0.00000075 -0.00031657 0.00215380 0.00165359 +3 +Lattice="-1.8728886842727661 1.8728886842727661 -2.6490840911865234 1.8728880882263184 -1.8728880882263184 -2.64908504486084 -3.2512459754943848 -3.251246690750122 2.6490845680236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.2132415771484375 pbc="T T T" +Ce -5.12413454 -1.37835801 0.00000041 0.00176652 0.00146342 -0.00162135 +Au -2.15392232 -2.15392232 0.00000000 0.00221769 0.00184971 0.00069078 +Au -1.09732425 -1.09732366 -2.64908457 -0.00398418 -0.00331314 0.00093058 +3 +Lattice="-1.7713981866836548 1.7713981866836548 -2.5050032138824463 1.7713977098464966 -1.7713977098464966 -2.5050039291381836 -4.352736473083496 -4.352736949920654 2.5050036907196045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.195484161376953 pbc="T T T" +Y -1.67216325 -1.67216277 -2.50500298 0.00952029 0.00722924 -0.00055535 +Y -4.13148737 -4.13148689 -2.50500298 -0.00765631 -0.00868326 0.00052590 +Au -2.90182519 -2.90182519 0.00000071 -0.00186398 0.00145403 0.00002945 +3 +Lattice="1.991763710975647 -1.991763710975647 1.991763710975647 3.299309253692627 3.299309253692627 -0.0 -3.299309253692627 -0.0 3.299309253692627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.88394546508789 pbc="T T T" +Ca 1.76369154 1.53561819 1.76369154 0.00299588 -0.00444341 0.00053166 +Au 1.65980363 -1.65980327 1.65980363 -0.00148243 0.00435926 -0.00036091 +Au 0.56003380 -0.56003344 3.85934305 -0.00151346 0.00008412 -0.00017076 +2 +Lattice="3.1892013549804688 0.0 0.0 0.0 3.1892013549804688 -0.0 0.0 -0.0 3.1892013549804688" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.234272003173828 pbc="T T T" +Mo 1.59460068 1.59460068 1.59460068 -0.00005660 0.00093106 0.00136221 +Au 0.00000000 0.00000000 0.00000000 0.00005658 -0.00093104 -0.00136226 +2 +Lattice="3.1846892833709717 0.0 0.0 0.0 3.1846892833709717 0.0 0.0 0.0 3.1846892833709717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.612475395202637 pbc="T T T" +P 1.59234464 1.59234464 1.59234464 -0.00055108 -0.00270656 0.00040308 +Au 0.00000000 0.00000000 0.00000000 0.00055111 0.00270656 -0.00040308 +2 +Lattice="-1.7784327268600464 1.7784327268600464 -2.5151069164276123 1.7784322500228882 -1.7784322500228882 -2.5151078701019287 -2.5151100158691406 -2.5151100158691406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.233224868774414 pbc="T T T" +Sm 0.00000000 0.00000000 0.00000000 0.00325840 -0.00248400 0.00155937 +Au -1.25755525 -1.25755465 -2.51510739 -0.00325841 0.00248400 -0.00155938 +2 +Lattice="3.5675158500671387 0.0 -0.0 0.0 3.5675158500671387 -0.0 -0.0 0.0 3.5675158500671387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.501807689666748 pbc="T T T" +Ca 1.78375793 1.78375793 1.78375793 0.00019791 0.00030165 -0.00032205 +Au 0.00000000 0.00000000 0.00000000 -0.00019791 -0.00030165 0.00032206 +3 +Lattice="3.3052594661712646 -3.3052594661712646 3.3052594661712646 2.9882450103759766 2.9882450103759766 -0.0 -2.9882450103759766 0.0 2.9882450103759766" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.184183120727539 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00139134 0.00106990 0.00114427 +I 1.40161002 -1.40161002 4.38985491 -0.00735320 0.00388537 -0.01022262 +I 1.90364945 1.08459544 1.90364945 0.00874453 -0.00495528 0.00907837 +3 +Lattice="3.1920647621154785 0.0 0.0 0.0 3.1920647621154785 0.0 -1.5960323810577393 -1.5960323810577393 6.335271835327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.871098518371582 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00321746 -0.00050682 0.00083933 +Cl 0.00000000 0.00000000 4.72479057 -0.00510486 -0.00122692 -0.00448626 +Cl 1.59603238 1.59603238 1.61048126 0.00188743 0.00173377 0.00364688 +3 +Lattice="-1.4059443473815918 1.4059443473815918 -1.988762378692627 1.4059438705444336 -1.4059438705444336 -1.9887629747390747 -4.053532123565674 -4.053532600402832 1.988762617111206" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.415031433105469 pbc="T T T" +Cu 0.00000000 0.00000000 0.00000000 0.00126302 -0.00262327 -0.00082236 +Au -2.79336643 -2.79336643 0.00000000 0.00012720 0.00247633 0.00015526 +Au -1.26016605 -1.26016569 -1.98876262 -0.00139025 0.00014694 0.00066710 +3 +Lattice="2.7597239017486572 -0.0 -0.0 -0.0 2.7597239017486572 -0.0 -1.3798619508743286 -1.3798619508743286 5.93099308013916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.5793399810791 pbc="T T T" +Ir 0.00000000 0.00000000 3.83779764 0.00103547 0.00122000 0.00074276 +Ir 1.37986195 1.37986195 2.09319544 -0.00171782 0.00015425 -0.00237125 +Au 0.00000000 0.00000000 0.00000000 0.00068235 -0.00137423 0.00162849 +3 +Lattice="3.7116851806640625 -0.0 0.0 -0.0 3.7116851806640625 -0.0 -1.8558425903320312 -1.8558425903320312 4.312160491943359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.061573028564453 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 -0.00096309 -0.00005583 0.00093394 +Au 0.00000000 0.00000000 2.84083390 0.00136317 -0.00062930 0.00645786 +Au 1.85584259 1.85584259 1.47132647 -0.00040008 0.00068513 -0.00739183 +3 +Lattice="-1.6522860527038574 1.6522860527038574 -2.33681058883667 1.6522854566574097 -1.6522854566574097 -2.3368113040924072 -2.948082685470581 -2.9480831623077393 2.336810827255249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.182466506958008 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 -0.00018211 0.00269448 0.00018258 +Au -1.99077129 -1.99077129 0.00000000 0.00140236 0.00067927 0.00089851 +Au -0.95731193 -0.95731139 -2.33681083 -0.00122026 -0.00337370 -0.00108108 +3 +Lattice="2.7407705783843994 -0.0 -0.0 0.0 2.7407705783843994 -0.0 -1.3703852891921997 -1.3703852891921997 5.075950622558594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.888606071472168 pbc="T T T" +H 1.37038529 1.37038529 1.69198346 0.00016207 0.00100219 -0.00007971 +Au 0.00000000 0.00000000 0.29665294 0.00046299 -0.00085077 -0.00250024 +Au 0.00000000 0.00000000 3.08731389 -0.00062505 -0.00015141 0.00257992 +3 +Lattice="-1.39479398727417 1.39479398727417 -1.9727976322174072 1.3947936296463013 -1.3947936296463013 -1.972798228263855 -3.992682695388794 -3.992683172225952 1.9727979898452759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.610942840576172 pbc="T T T" +Co 0.00000000 0.00000000 0.00000000 0.00008601 -0.00256091 -0.00015102 +Au -2.75866723 -2.75866723 0.00000000 -0.01081465 -0.00855297 0.00033950 +Au -1.23401594 -1.23401558 -1.97279799 0.01072863 0.01111379 -0.00018847 +3 +Lattice="1.567413568496704 -1.567413568496704 1.567413568496704 3.185293197631836 3.185293197631836 -0.0 -3.185293197631836 -0.0 3.185293197631836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.188793182373047 pbc="T T T" +Rh 1.58423567 1.60105681 1.58423567 -0.00067781 -0.00183954 0.00039639 +Au 1.53548038 -1.53548121 1.53548038 0.00088813 -0.00176094 0.00354740 +Au 0.01511123 -0.01511204 3.20040441 -0.00021032 0.00360046 -0.00394379 +3 +Lattice="3.8453805446624756 -0.0 -0.0 -0.0 3.8453805446624756 0.0 -1.9226902723312378 -1.9226902723312378 5.4816389083862305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.491363525390625 pbc="T T T" +La 0.00000000 0.00000000 3.80463409 -0.00269639 0.00074200 -0.00206706 +La 1.92269027 1.92269027 1.67700469 0.00300990 -0.00166519 0.00274919 +Au 0.00000000 0.00000000 0.00000000 -0.00031351 0.00092319 -0.00068211 +3 +Lattice="2.7887587547302246 -0.0 0.0 -0.0 2.7887587547302246 0.0 -1.3943793773651123 -1.3943793773651123 6.019484519958496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.49580955505371 pbc="T T T" +Pt 0.00000000 0.00000000 3.97288918 0.00237876 0.00105300 0.00114592 +Pt 1.39437938 1.39437938 2.04659534 -0.00271116 0.00022665 -0.00284817 +Au 1.39437938 1.39437938 6.01948452 0.00033241 -0.00127964 0.00170222 +3 +Lattice="1.5817316770553589 -1.5817316770553589 1.5817316770553589 3.06941556930542 3.06941556930542 0.0 -3.06941556930542 0.0 3.06941556930542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.543021202087402 pbc="T T T" +Ni 1.55038321 1.51903379 1.55038321 -0.00299108 0.00118761 0.00023140 +Au 0.06975964 -0.06975827 0.06975964 0.00144554 -0.00213366 0.00236976 +Au -0.03840892 0.03841030 3.03100681 0.00154554 0.00094602 -0.00260115 +2 +Lattice="-1.7760480642318726 1.7760480642318726 -2.511698007583618 1.7760474681854248 -1.7760474681854248 -2.5116989612579346 -2.5117194652557373 -2.5117194652557373 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.957464218139648 pbc="T T T" +Eu 0.00000000 0.00000000 0.00000000 -0.00019709 -0.00055557 -0.00093700 +Au -1.25586009 -1.25585949 -2.51169848 0.00019709 0.00055557 0.00093700 +3 +Lattice="2.706267833709717 -2.706267833709717 2.706267833709717 2.838702440261841 2.838702440261841 0.0 -2.838702440261841 0.0 2.838702440261841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.986292839050293 pbc="T T T" +Te 1.84832358 0.99037802 1.84832358 0.00190463 -0.00024760 -0.00107503 +Au 2.68124247 -2.68124342 2.68124247 -0.00664348 0.00516437 -0.00599239 +Au 0.88296992 -0.88297081 3.72167253 0.00473886 -0.00491677 0.00706737 +3 +Lattice="1.8100162744522095 -1.8100162744522095 1.8100162744522095 3.3442208766937256 3.3442208766937256 -0.0 -3.3442208766937256 -0.0 3.3442208766937256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.534561157226562 pbc="T T T" +Eu 1.71807957 1.62614202 1.71807957 -0.00013778 0.00137254 -0.00066897 +Au 1.50834978 -1.50834906 1.50834978 -0.00302611 0.00145391 0.00384858 +Au 0.39360484 -0.39360410 3.73782563 0.00316388 -0.00282645 -0.00317961 +3 +Lattice="1.5623080730438232 -1.5623080730438232 1.5623080730438232 3.3081185817718506 3.3081185817718506 -0.0 -3.3081185817718506 -0.0 3.3081185817718506" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.776562690734863 pbc="T T T" +P 1.62347567 1.68464267 1.62347567 0.00124529 -0.00334144 0.00350599 +Au 3.82888818 2.78734899 0.52076948 -0.00067072 0.00244675 -0.00009306 +Au -0.58193684 0.58193654 2.72618175 -0.00057456 0.00089467 -0.00341294 +2 +Lattice="3.2701213359832764 -0.0 -0.0 0.0 3.2701213359832764 0.0 0.0 0.0 3.2701213359832764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.181822776794434 pbc="T T T" +Nb 1.63506067 1.63506067 1.63506067 0.00235261 -0.00319790 0.00112583 +Au 0.00000000 0.00000000 0.00000000 -0.00235257 0.00319789 -0.00112583 +3 +Lattice="-1.4898446798324585 1.4898446798324585 -2.107670783996582 1.4898443222045898 -1.4898443222045898 -2.1076714992523193 -3.9547574520111084 -3.9547579288482666 2.107671022415161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.968865394592285 pbc="T T T" +Ti 1.48984432 -1.48984432 -2.10767078 -0.00006379 -0.00092882 -0.00214783 +Au -2.69260573 -2.69260573 0.00000060 0.00229675 0.00229476 0.00141301 +Au -1.26215219 -1.26215172 -2.10767055 -0.00223302 -0.00136598 0.00073482 +3 +Lattice="1.5148262977600098 -1.5148262977600098 1.5148262977600098 3.2278618812561035 3.2278618812561035 0.0 -3.2278618812561035 0.0 3.2278618812561035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.0128231048584 pbc="T T T" +Mo -0.11657721 0.11657695 3.11128497 0.00999289 -0.00766180 0.01256458 +Mo 1.63140309 1.59645844 1.63140345 -0.00602419 0.00547602 -0.01319537 +Au -0.00000017 -0.00000009 0.00000009 -0.00396869 0.00218579 0.00063072 +3 +Lattice="1.5256081819534302 -1.5256081819534302 1.5256081819534302 2.7169079780578613 2.7169079780578613 0.0 -2.7169079780578613 0.0 2.7169079780578613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.827705383300781 pbc="T T T" +Be -0.14283167 0.14283167 2.57407641 0.00089478 0.00016492 -0.00198713 +Be 1.66844034 1.04846752 1.66844058 -0.00086457 -0.00604482 -0.00350310 +Au 2.71690822 2.71690750 0.00000053 -0.00003019 0.00587991 0.00549023 +3 +Lattice="2.9499950408935547 -2.9499950408935547 2.9499950408935547 3.0354089736938477 3.0354089736938477 0.0 -3.0354089736938477 -0.0 3.0354089736938477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.314079284667969 pbc="T T T" +Bi 0.13791591 -0.13791591 0.13791591 0.18545005 -0.18261045 0.18028317 +Bi 0.81694543 -0.81694543 3.85235429 -0.18316036 0.17997696 -0.17887682 +Au 1.99513507 1.04027379 1.99513507 -0.00228968 0.00263351 -0.00140635 +3 +Lattice="1.5983860492706299 -1.5983860492706299 1.5983860492706299 3.092376947402954 3.092376947402954 -0.0 -3.092376947402954 0.0 3.092376947402954" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.22533130645752 pbc="T T T" +Cu 1.56358778 1.52878881 1.56358778 -0.00117098 -0.00073172 -0.00216284 +Au 0.08033975 -0.08034003 0.08033975 -0.00384925 0.00544397 -0.00123565 +Au -0.04554099 0.04554071 3.04683590 0.00502024 -0.00471223 0.00339849 +3 +Lattice="-1.5051823854446411 1.5051823854446411 -1.776846170425415 1.5051823854446411 -1.5051823854446411 -1.776846170425415 -4.803074836730957 -4.803074836730957 1.776846170425415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.6567440032959 pbc="T T T" +Nb -1.60444129 -1.60444129 -1.77684569 -0.12415788 -0.11961511 -0.00115256 +Nb 0.00341521 0.00341521 0.00000055 0.12534571 0.12489563 0.00218725 +Au -3.20205045 -3.20205045 0.00000055 -0.00118783 -0.00528055 -0.00103469 +3 +Lattice="-1.467935562133789 1.467935562133789 -2.683195114135742 1.4679349660873413 -1.4679349660873413 -2.6831958293914795 -4.477015018463135 -4.477015972137451 2.6831955909729004" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.332904815673828 pbc="T T T" +Sb -1.64724314 -1.64724255 -2.68319488 -0.15616745 -0.15566453 -0.00001904 +Sb -4.32210922 -4.32210827 -2.68319488 0.15382686 0.15251395 0.00108943 +Au -2.98467565 -2.98467565 0.00000076 0.00234062 0.00315058 -0.00107040 +2 +Lattice="3.5826640129089355 -0.0 0.0 -0.0 3.5826640129089355 0.0 -0.0 0.0 3.5826640129089355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.119524002075195 pbc="T T T" +Pr 1.79133201 1.79133201 1.79133201 0.00007737 0.00144879 0.00028977 +Au 0.00000000 0.00000000 0.00000000 -0.00007738 -0.00144879 -0.00028977 +3 +Lattice="-1.8399831056594849 1.8399831056594849 -2.6022486686706543 1.839982509613037 -1.839982509613037 -2.6022493839263916 -3.154536247253418 -3.1545369625091553 2.6022489070892334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.285643577575684 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 -0.00049977 0.00079123 -0.00022247 +Au -2.10490489 -2.10490489 0.00000000 -0.00432716 -0.00549981 -0.00100150 +Au -1.04963195 -1.04963148 -2.60224891 0.00482693 0.00470858 0.00122401 +3 +Lattice="2.833951711654663 -0.0 -0.0 -0.0 2.833951711654663 -0.0 -1.4169758558273315 -1.4169758558273315 5.494637489318848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.811837196350098 pbc="T T T" +Ni 1.41697586 1.41697586 1.83154535 -0.00054899 0.00004186 -0.00143008 +Au 0.00000000 0.00000000 0.13513838 -0.00110582 -0.00144748 -0.00075053 +Au 0.00000000 0.00000000 3.52795243 0.00165482 0.00140562 0.00218065 +2 +Lattice="2.879390001296997 -0.0 -0.0 -0.0 2.879390001296997 0.0 -0.0 0.0 2.879390001296997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.635075569152832 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00292546 -0.00068795 -0.00163132 +O 1.43969500 1.43969500 1.43969500 -0.00292547 0.00068791 0.00163133 +3 +Lattice="2.621084213256836 0.0 0.0 0.0 2.621084213256836 -0.0 -1.310542106628418 -1.310542106628418 11.252283096313477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.323383331298828 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00053682 0.00289187 0.00113873 +Se 0.00000000 0.00000000 8.13047695 -0.00040257 -0.00229949 -0.02887677 +Se 1.31054211 1.31054211 3.12180567 -0.00013427 -0.00059238 0.02773804 +3 +Lattice="1.649620771408081 -1.649620771408081 1.649620771408081 3.2846522331237793 3.2846522331237793 -0.0 -3.2846522331237793 0.0 3.2846522331237793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.08214569091797 pbc="T T T" +Hf 1.64475822 1.63989449 1.64475799 -0.00351409 -0.00070440 0.00538857 +Au 4.65933657 1.90996814 1.37468433 0.00068232 0.00043736 -0.00235220 +Au 0.27980053 -0.27979994 3.56445241 0.00283175 0.00026707 -0.00303636 +3 +Lattice="1.5445634126663208 -1.5445634126663208 1.5445634126663208 2.9397964477539062 2.9397964477539062 -0.0 -2.9397964477539062 -0.0 2.9397964477539062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.767295837402344 pbc="T T T" +Cu -0.07571847 0.07571847 2.86407900 0.00302349 -0.00470994 0.00483096 +Cu 1.62028122 1.31951523 1.62028229 -0.00300622 0.00485896 -0.00231523 +Au -0.00000036 0.00000036 0.00000072 -0.00001727 -0.00014900 -0.00251573 +2 +Lattice="2.748654842376709 0.0 -0.0 -0.0 2.748654842376709 0.0 -0.0 0.0 2.748654842376709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.943870544433594 pbc="T T T" +H 1.37432742 1.37432742 1.37432742 0.00034540 0.00158943 0.00076492 +Au 0.00000000 0.00000000 0.00000000 -0.00034540 -0.00158942 -0.00076494 +3 +Lattice="2.8243331909179688 -0.0 0.0 -0.0 2.8243331909179688 0.0 -1.4121665954589844 -1.4121665954589844 5.814219951629639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.5043888092041 pbc="T T T" +Re 0.00000000 0.00000000 3.72900295 0.00218689 0.00067373 0.02345210 +Re 1.41216660 1.41216660 2.08521676 -0.00208181 -0.00005312 -0.02426535 +Au 0.00000000 0.00000000 0.00000000 -0.00010510 -0.00062063 0.00081321 +3 +Lattice="2.8373584747314453 -2.8373584747314453 2.8373584747314453 2.501795530319214 2.501795530319214 -0.0 -2.501795530319214 0.0 2.501795530319214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.527268409729004 pbc="T T T" +Au 0.03613402 -0.03613402 0.03613402 0.00721352 -0.00708568 0.00302354 +Au 1.02150738 -1.02150738 3.52330303 -0.00943946 0.00815018 -0.00318109 +S 1.77971852 0.72207707 1.77971852 0.00222594 -0.00106452 0.00015756 +2 +Lattice="-2.1504669189453125 2.1504669189453125 -1.9361026287078857 2.1504669189453125 -2.1504669189453125 -1.9361026287078857 -2.8537864685058594 -2.8537864685058594 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.818309783935547 pbc="T T T" +Te 0.00000000 0.00000000 0.00000000 -0.00070587 0.00175445 -0.00176600 +Au -1.42689323 -1.42689323 -1.93610263 0.00070587 -0.00175445 0.00176600 +3 +Lattice="-1.828826904296875 1.828826904296875 -2.5863544940948486 1.8288263082504272 -1.8288263082504272 -2.586355209350586 -3.1907448768615723 -3.1907453536987305 2.586354970932007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.514144897460938 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 -0.00096769 -0.00295349 0.00352455 +Au -2.11983991 -2.11983991 0.00000000 -0.00079957 0.00009506 -0.00129136 +Au -1.07090569 -1.07090509 -2.58635497 0.00176728 0.00285843 -0.00223319 +3 +Lattice="2.789337396621704 -0.0 0.0 -0.0 2.789337396621704 0.0 -1.394668698310852 -1.394668698310852 5.6465678215026855" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.612196922302246 pbc="T T T" +Co 1.39466870 1.39466870 1.88218927 0.00089159 -0.00077695 0.00113002 +Au 0.00000000 0.00000000 0.13520683 -0.00164745 -0.00002897 0.02617392 +Au 0.00000000 0.00000000 3.62917185 0.00075587 0.00080593 -0.02730390 +3 +Lattice="2.7902536392211914 -0.0 0.0 -0.0 2.7902536392211914 -0.0 -1.3951268196105957 -1.3951268196105957 6.069863796234131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.478278160095215 pbc="T T T" +Rh 1.39512682 1.39512682 2.02328777 0.00183045 -0.00088945 -0.00142268 +Au 0.00000000 0.00000000 0.05462386 -0.00162023 -0.00114360 0.03265326 +Au 0.00000000 0.00000000 3.99195170 -0.00021024 0.00203309 -0.03123067 +3 +Lattice="-1.9406644105911255 1.9406644105911255 -1.3794646263122559 1.9406644105911255 -1.9406644105911255 -1.3794646263122559 -3.696047782897949 -3.696047782897949 1.3794646263122559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.648143768310547 pbc="T T T" +H 0.00000000 0.00000000 0.00000000 -0.00159564 0.00031711 -0.00027529 +Au -2.70115852 -2.70115852 0.00000000 0.00463127 0.00345436 0.00326000 +Au -0.99488926 -0.99488926 -1.37946463 -0.00303565 -0.00377147 -0.00298470 +3 +Lattice="-1.4484062194824219 1.4484062194824219 -2.051772356033325 1.4484057426452637 -1.4484057426452637 -2.0517728328704834 -3.9387452602386475 -3.9387457370758057 2.0517725944519043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.262085914611816 pbc="T T T" +Si -1.29497302 -1.29497254 -2.05177212 0.00060365 0.00278904 -0.00041199 +Si -0.01794220 -0.01794220 0.00000058 -0.00067407 -0.00331029 -0.00149367 +Au -2.62583017 -2.62583017 0.00000058 0.00007043 0.00052119 0.00190565 +3 +Lattice="-1.8476247787475586 1.8476247787475586 -2.6128482818603516 1.8476243019104004 -1.8476243019104004 -2.612849235534668 -3.2349302768707275 -3.234930992126465 2.6128487586975098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.116758346557617 pbc="T T T" +Pm -1.84762478 1.84762478 -2.61284757 0.00109948 0.00002251 -0.00218319 +Au -2.14132905 -2.14132905 0.00000074 0.00244859 0.00608462 0.00105183 +Au -1.09360194 -1.09360135 -2.61284804 -0.00354806 -0.00610713 0.00113135 +2 +Lattice="3.844012975692749 -0.0 -0.0 -0.0 3.844012975692749 0.0 -0.0 0.0 3.844012975692749" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.8090362548828125 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00184398 0.00278745 -0.00338303 +Kr 1.92200649 1.92200649 1.92200649 0.00184404 -0.00278745 0.00338303 +3 +Lattice="2.19814133644104 -2.19814133644104 2.19814133644104 2.268737316131592 2.268737316131592 -0.0 -2.268737316131592 0.0 2.268737316131592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.118907928466797 pbc="T T T" +Au 2.19814253 0.07059515 4.46688032 -0.00459727 -0.00212010 -0.00067608 +N 0.90302914 -0.90302873 3.17176676 -0.00185364 -0.00061550 0.01857392 +N 1.29511452 0.97362316 1.29511487 0.00645097 0.00273558 -0.01789789 +3 +Lattice="2.8582069873809814 -2.8582069873809814 2.8582069873809814 2.079451560974121 2.079451560974121 -0.0 -2.079451560974121 -0.0 2.079451560974121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.3527193069458 pbc="T T T" +H 1.64588618 0.43356442 1.64588618 0.00218243 -0.00101837 -0.00153104 +Au 0.20099260 -0.20099358 0.20099260 0.00136177 -0.00448626 0.00287004 +Au 1.01132822 -1.01132917 3.09077978 -0.00354418 0.00550463 -0.00133901 +3 +Lattice="-1.7511922121047974 1.7511922121047974 -1.4453620910644531 1.7511922121047974 -1.7511922121047974 -1.4453620910644531 -4.360404014587402 -4.360404014587402 1.4453620910644531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.734771728515625 pbc="T T T" +Au -2.99715519 -2.99715519 0.00000000 -0.06529024 -0.06515101 0.00198578 +Au -1.36324883 -1.36324883 -1.44536209 0.06909606 0.06647703 0.00055761 +F 0.00000000 0.00000000 0.00000000 -0.00380586 -0.00132604 -0.00254343 +3 +Lattice="1.5502808094024658 -1.5502808094024658 1.5502808094024658 3.244381904602051 3.244381904602051 -0.0 -3.244381904602051 0.0 3.244381904602051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.494770050048828 pbc="T T T" +W 1.59822118 1.64616096 1.59822118 0.00086030 -0.00127976 0.00015146 +Au 1.29190099 -1.29190063 1.29190099 -0.00205124 0.00174776 0.00261150 +Au 0.21044031 -0.21044004 3.45482206 0.00119098 -0.00046793 -0.00276296 +2 +Lattice="-1.7814195156097412 1.7814195156097412 -2.5193257331848145 1.781419038772583 -1.781419038772583 -2.5193264484405518 -2.519345283508301 -2.519345283508301 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.581438064575195 pbc="T T T" +Pm 0.00000000 0.00000000 0.00000000 0.00049635 -0.00010154 0.00006759 +Au -1.25967288 -1.25967228 -2.51932621 -0.00049635 0.00010154 -0.00006758 +3 +Lattice="2.2651689052581787 -2.2651689052581787 2.2651689052581787 3.451251268386841 3.451251268386841 0.0 -3.451251268386841 0.0 3.451251268386841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.324434280395508 pbc="T T T" +La 0.38557196 -0.38557196 3.83682466 0.00820699 -0.00390727 0.01040054 +La 1.87959588 1.57165527 1.87959743 -0.00800102 0.00694634 -0.01316893 +Au -0.00000052 0.00000052 0.00000104 -0.00020597 -0.00303907 0.00276838 +3 +Lattice="-1.838118314743042 1.838118314743042 -2.5995094776153564 1.8381177186965942 -1.8381177186965942 -2.599510431289673 -3.2052292823791504 -3.2052297592163086 2.5995099544525146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.95833683013916 pbc="T T T" +Tb -3.20523047 -3.20523000 -2.59950924 0.00109048 0.00259302 -0.00103552 +Au -2.12998796 -2.12998796 0.00000074 0.02693817 0.02387040 -0.00019249 +Au -1.07524347 -1.07524288 -2.59950924 -0.02802865 -0.02646343 0.00122800 +3 +Lattice="1.6780626773834229 -1.6780626773834229 1.6780626773834229 3.672314405441284 3.672314405441284 0.0 -3.672314405441284 0.0 3.672314405441284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.565891265869141 pbc="T T T" +Au 1.39934647 -1.39934647 1.39934647 0.00153871 0.00338850 -0.00314167 +Au 0.17332031 -0.17332031 3.84563470 -0.00471336 -0.00240848 0.00044192 +Kr 1.78345919 1.88885510 1.78345919 0.00317469 -0.00097995 0.00269975 +3 +Lattice="-1.8585033416748047 1.8585033416748047 -2.6284775733947754 1.858502745628357 -1.858502745628357 -2.628478527069092 -3.2503371238708496 -3.250337839126587 2.6284780502319336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.752179145812988 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 0.00108817 0.00032622 0.00043792 +Au -2.15017653 -2.15017653 0.00000000 0.00107120 0.00089757 0.00030240 +Au -1.10016119 -1.10016072 -2.62847805 -0.00215934 -0.00122379 -0.00074033 +2 +Lattice="2.8837296962738037 0.0 0.0 0.0 2.8837296962738037 0.0 0.0 0.0 2.8837296962738037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.767122268676758 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00241195 0.00314192 -0.00275002 +C 1.44186485 1.44186485 1.44186485 -0.00241193 -0.00314192 0.00275002 +2 +Lattice="3.610501766204834 -0.0 0.0 -0.0 3.610501766204834 0.0 -0.0 0.0 3.610501766204834" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.912830352783203 pbc="T T T" +Ce 1.80525088 1.80525088 1.80525088 0.00155309 0.00057406 0.00093330 +Au 0.00000000 0.00000000 0.00000000 -0.00155306 -0.00057407 -0.00093330 +3 +Lattice="-1.6491161584854126 1.6491161584854126 -1.3452024459838867 1.6491161584854126 -1.6491161584854126 -1.3452024459838867 -8.088129997253418 -8.088129997253418 1.3452024459838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4546356201171875 pbc="T T T" +Au -5.39208746 -5.39208746 0.00000000 0.00091695 0.00063299 -0.00052894 +He -2.50040412 -2.50040412 -1.34520245 0.00923600 0.00913225 -0.00003668 +He -0.19564098 -0.19564098 0.00000000 -0.01015295 -0.00976524 0.00056562 +2 +Lattice="3.5625076293945312 -0.0 0.0 -0.0 3.5625076293945312 -0.0 0.0 -0.0 3.5625076293945312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.581480026245117 pbc="T T T" +Pm 1.78125381 1.78125381 1.78125381 0.00025848 0.00049801 0.00185885 +Au 0.00000000 0.00000000 0.00000000 -0.00025849 -0.00049801 -0.00185886 +3 +Lattice="3.8736412525177 0.0 0.0 0.0 3.8736412525177 -0.0 -1.93682062625885 -1.93682062625885 6.9785966873168945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.976243019104004 pbc="T T T" +Sr 0.00000000 0.00000000 5.21221590 -0.00083186 0.00527645 -0.24268888 +Sr 1.93682063 1.93682063 1.76638114 0.00318372 -0.00335041 0.23976548 +Au 0.00000000 0.00000000 0.00000000 -0.00235188 -0.00192604 0.00292342 +3 +Lattice="2.7540407180786133 -0.0 0.0 0.0 2.7540407180786133 0.0 -1.3770203590393066 -1.3770203590393066 6.305694103240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81353759765625 pbc="T T T" +Re 1.37702036 1.37702036 2.10189795 -0.00212533 -0.00137134 0.00119617 +Au 0.00000000 0.00000000 0.07675861 0.00023130 0.00130429 -0.00088829 +Au 0.00000000 0.00000000 4.12703705 0.00189403 0.00006714 -0.00030792 +3 +Lattice="-1.452926516532898 1.452926516532898 -1.6426246166229248 1.452926516532898 -1.452926516532898 -1.6426246166229248 -4.485830783843994 -4.485830783843994 1.6426246166229248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.574804306030273 pbc="T T T" +V -1.43056965 -1.43056965 -1.64262331 0.00039542 -0.00010192 -0.00019721 +V -0.06470657 -0.06470657 0.00000132 0.00146374 0.00010762 -0.00175607 +Au -2.99055338 -2.99055338 0.00000132 -0.00185915 -0.00000569 0.00195333 +3 +Lattice="-1.8065769672393799 1.8065769672393799 -2.5547468662261963 1.8065763711929321 -1.8065763711929321 -2.5547475814819336 -3.1237051486968994 -3.1237058639526367 2.5547471046447754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.29751205444336 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 0.00296713 0.00277551 -0.00187857 +Au -2.09027815 -2.09027815 0.00000000 -0.00798300 -0.00671213 -0.00025124 +Au -1.03342772 -1.03342712 -2.55474710 0.00501587 0.00393661 0.00212980 +3 +Lattice="1.452082872390747 -1.452082872390747 1.452082872390747 5.163588047027588 5.163588047027588 -0.0 -5.163588047027588 -0.0 5.163588047027588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.9686260223388672 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00272821 0.00216482 0.00535546 +He -0.99515462 0.99515462 4.16843367 -0.00021182 -0.00702012 -0.00590142 +He 2.44723749 2.71635056 2.44723749 0.00294003 0.00485530 0.00054596 +3 +Lattice="-1.8505889177322388 1.8505889177322388 -2.6193830966949463 1.850588321685791 -1.850588321685791 -2.6193838119506836 -2.9880716800689697 -2.988072156906128 2.6193833351135254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.238335609436035 pbc="T T T" +Sn 0.00000000 0.00000000 0.00000000 0.00350348 0.00024232 0.00011573 +Au -1.98351204 -1.98351204 0.00000000 -0.00002056 0.00191267 -0.00055798 +Au -1.00456011 -1.00455964 -2.61938334 -0.00348290 -0.00215498 0.00044225 +3 +Lattice="3.5391063690185547 -0.0 0.0 0.0 3.5391063690185547 -0.0 -1.7695531845092773 -1.7695531845092773 6.161986827850342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.197786331176758 pbc="T T T" +Y 0.00000000 0.00000000 4.41094780 0.00007907 -0.00214212 0.02903220 +Y 1.76955318 1.76955318 1.75103927 0.00075225 0.00035658 -0.02318870 +Au 0.00000000 0.00000000 0.00000000 -0.00083131 0.00178554 -0.00584348 +3 +Lattice="3.158799886703491 0.0 0.0 -0.0 3.158799886703491 0.0 -1.5793999433517456 -1.5793999433517456 4.7512898445129395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.937758445739746 pbc="T T T" +Zn 1.57939982 1.57939982 1.58376324 0.00046412 0.00114453 -0.00189051 +Au 0.00000000 0.00000000 0.12075121 -0.00021902 -0.00165239 0.02733615 +Au 0.00000000 0.00000000 3.04677534 -0.00024509 0.00050786 -0.02544565 +2 +Lattice="-1.3549245595932007 1.3549245595932007 -1.9177111387252808 1.3549250364303589 -1.3549250364303589 -1.917710542678833 -2.5904006958007812 -2.5904006958007812 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.541972160339355 pbc="T T T" +Fe 0.00000000 0.00000000 0.00000000 -0.00097682 0.00248794 0.00058033 +Au -1.29520011 -1.29520047 -1.91771090 0.00097683 -0.00248794 -0.00058036 +3 +Lattice="1.6147440671920776 -1.6147440671920776 1.6147440671920776 3.2353527545928955 3.2353527545928955 -0.0 -3.2353527545928955 0.0 3.2353527545928955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.111346244812012 pbc="T T T" +Ag 1.61669922 1.61865354 1.61669922 0.00126454 0.00032333 0.00081263 +Au 4.82635880 1.64434671 1.59100592 0.00550668 -0.00756620 0.00832182 +Au 0.02178386 -0.02178386 3.25713658 -0.00677122 0.00724286 -0.00913445 +2 +Lattice="-1.6753804683685303 1.6753804683685303 -2.3693485260009766 1.675381064414978 -1.675381064414978 -2.3693478107452393 -2.298556327819824 -2.298556327819824 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.4725799560546875 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 0.00041181 -0.00058498 0.00017364 +Au -1.14927793 -1.14927840 -2.36934805 -0.00041180 0.00058498 -0.00017364 +2 +Lattice="3.357696056365967 -0.0 0.0 -0.0 3.357696056365967 -0.0 0.0 -0.0 3.357696056365967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.51443862915039 pbc="T T T" +Hf 1.67884803 1.67884803 1.67884803 0.00025037 -0.00015608 0.00071060 +Au 0.00000000 0.00000000 0.00000000 -0.00025037 0.00015609 -0.00071060 +3 +Lattice="-1.5410417318344116 1.5410417318344116 -1.6290842294692993 1.5410417318344116 -1.5410417318344116 -1.6290842294692993 -4.796670436859131 -4.796670436859131 1.6290842294692993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.123865127563477 pbc="T T T" +W -1.56461990 -1.56461990 -1.62908316 -0.00120097 -0.00258345 0.00214096 +W -0.03426834 -0.03426834 0.00000110 -0.00059270 0.00051001 -0.00020976 +Au -3.19777918 -3.19777918 0.00000110 0.00179363 0.00207343 -0.00193123 +3 +Lattice="-1.6989036798477173 1.6989036798477173 -2.4030089378356934 1.698903203010559 -1.698903203010559 -2.4030096530914307 -3.537882089614868 -3.5378825664520264 2.4030094146728516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.122983932495117 pbc="T T T" +Eu -1.00445020 -1.00444973 -2.40300870 -0.00222444 -0.00292863 -0.00274662 +Eu -3.71272516 -3.71272469 -2.40300870 0.00499603 0.00293225 0.00186965 +Au -2.35858750 -2.35858750 0.00000068 -0.00277160 -0.00000363 0.00087696 +3 +Lattice="3.4631857872009277 -3.4631857872009277 3.4631857872009277 2.2312381267547607 2.2312381267547607 -0.0 -2.2312381267547607 0.0 2.2312381267547607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.83657455444336 pbc="T T T" +Ga 1.59231973 -1.59231973 3.82355928 -0.01239184 0.01063022 -0.01219532 +Ga 1.87086511 0.36037302 1.87086654 0.01280171 -0.01259749 0.01293192 +Au -0.00000046 0.00000046 0.00000092 -0.00040988 0.00196728 -0.00073661 +2 +Lattice="3.1447641849517822 0.0 0.0 0.0 3.1447641849517822 0.0 0.0 0.0 3.1447641849517822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.561195373535156 pbc="T T T" +Re 1.57238209 1.57238209 1.57238209 -0.00064636 0.00296441 0.00278775 +Au 0.00000000 0.00000000 0.00000000 0.00064637 -0.00296437 -0.00278773 +3 +Lattice="1.6441609859466553 -1.6441609859466553 1.6441609859466553 3.302891254425049 3.302891254425049 -0.0 -3.302891254425049 -0.0 3.302891254425049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.244731903076172 pbc="T T T" +Zr 1.64901817 1.65387416 1.64901781 -0.00336442 0.00049747 -0.00230070 +Au 4.67302608 1.93275750 1.37013447 0.00088901 -0.00127755 0.00127250 +Au 0.26917139 -0.26917025 3.57206225 0.00247544 0.00078017 0.00102816 +3 +Lattice="2.8177831172943115 -0.0 0.0 -0.0 2.8177831172943115 0.0 -1.4088915586471558 -1.4088915586471558 5.5406975746154785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.501188278198242 pbc="T T T" +Au 0.00000000 0.00000000 0.09133926 -0.00226632 0.00098484 0.00691083 +Au 0.00000000 0.00000000 3.60245991 0.00254408 -0.00275984 -0.00946990 +F 1.40889156 1.40889156 1.84689963 -0.00027775 0.00177500 0.00255901 +3 +Lattice="-1.6058130264282227 1.6058130264282227 -2.2710914611816406 1.6058125495910645 -1.6058125495910645 -2.271092176437378 -4.079813480377197 -4.0798139572143555 2.2710916996002197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.652568817138672 pbc="T T T" +Hf -1.39904368 -1.39904320 -2.27109122 0.00271640 0.00258722 0.00124400 +Hf -4.04070759 -4.04070711 -2.27109122 -0.00182879 -0.00247964 -0.00003044 +Au -2.71987557 -2.71987557 0.00000064 -0.00088758 -0.00010759 -0.00121357 +2 +Lattice="3.6544582843780518 -0.0 -0.0 -0.0 3.6544582843780518 0.0 -0.0 0.0 3.6544582843780518" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.424162864685059 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00056877 0.00019869 -0.00052510 +I 1.82722914 1.82722914 1.82722914 0.00056879 -0.00019872 0.00052512 +3 +Lattice="-1.4243149757385254 1.4243149757385254 -2.0091495513916016 1.4243144989013672 -1.4243144989013672 -2.0091500282287598 -4.369226932525635 -4.369227409362793 2.0091497898101807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.556909561157227 pbc="T T T" +Ag -1.45176423 -1.45176387 -2.00914931 0.00767641 0.00816078 -0.00013462 +Ag -0.00464445 -0.00464445 0.00000057 -0.00896569 -0.00816923 0.00154324 +Au -2.91281772 -2.91281772 0.00000057 0.00128926 0.00000845 -0.00140861 +2 +Lattice="-1.5323001146316528 1.5323001146316528 -2.167024850845337 1.5322996377944946 -1.5322996377944946 -2.167025566101074 -2.167085886001587 -2.167085886001587 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.267942428588867 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 0.00032543 -0.00064757 0.00035087 +Au -1.08354318 -1.08354270 -2.16702533 -0.00032545 0.00064758 -0.00035085 +3 +Lattice="-1.6898010969161987 1.6898010969161987 -1.3771897554397583 1.6898010969161987 -1.6898010969161987 -1.3771897554397583 -5.176647186279297 -5.176647186279297 1.3771897554397583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94097137451172 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 0.00262425 0.00227498 0.00161223 +Au -3.47318697 -3.47318697 0.00000000 -0.00057906 -0.00172751 0.00057126 +Au -1.70346034 -1.70346034 -1.37718976 -0.00204511 -0.00054744 -0.00218346 +3 +Lattice="2.365544557571411 -2.365544557571411 2.365544557571411 2.1167681217193604 2.1167681217193604 -0.0 -2.1167681217193604 -0.0 2.1167681217193604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.871618270874023 pbc="T T T" +B 0.47718310 -0.47718310 2.59395242 -0.00286338 -0.00076410 -0.00044366 +B 1.88836181 0.22840627 1.88836300 0.00348387 0.00024758 0.00358424 +Au 0.00000013 -0.00000013 0.00000138 -0.00062050 0.00051653 -0.00314063 +3 +Lattice="-1.7825311422348022 1.7825311422348022 -2.520826816558838 1.7825305461883545 -1.7825305461883545 -2.520827531814575 -4.200436115264893 -4.200436592102051 2.520827054977417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.956230163574219 pbc="T T T" +Yb -1.62676096 -1.62676036 -2.52082634 -0.01202965 -0.01033041 0.00026723 +Yb -3.97382092 -3.97382045 -2.52082634 0.01172706 0.01471463 -0.00123753 +Au -2.80029058 -2.80029058 0.00000071 0.00030257 -0.00438421 0.00097027 +3 +Lattice="-1.810742974281311 1.810742974281311 -2.560533046722412 1.8107423782348633 -1.8107423782348633 -2.5605337619781494 -4.570852756500244 -4.570853233337402 2.5605335235595703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.755483627319336 pbc="T T T" +Ca -1.83990335 -1.83990288 -2.56053281 -0.00288356 -0.00390736 -0.00074788 +Ca -4.25457001 -4.25456905 -2.56053281 0.00245366 0.00294518 -0.00005564 +Au -3.04723644 -3.04723644 0.00000072 0.00042989 0.00096218 0.00080352 +3 +Lattice="3.4795687198638916 -0.0 0.0 0.0 3.4795687198638916 -0.0 -1.7397843599319458 -1.7397843599319458 4.9050188064575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.358223915100098 pbc="T T T" +Gd 0.00000000 0.00000000 3.10432816 -0.00229382 0.00018940 -0.00362188 +Gd 1.73978436 1.73978436 1.80069065 0.00256946 0.00068035 0.00554174 +Au 0.00000000 0.00000000 0.00000000 -0.00027564 -0.00086975 -0.00191986 +3 +Lattice="-1.696162462234497 1.696162462234497 -1.3848161697387695 1.696162462234497 -1.696162462234497 -1.3848161697387695 -5.130928993225098 -5.130928993225098 1.3848161697387695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.628095626831055 pbc="T T T" +Ir 0.00000000 0.00000000 0.00000000 -0.00015328 0.00192322 -0.00104406 +Au -3.44025946 -3.44025946 0.00000000 0.00422511 0.00179483 0.00179768 +Au -1.69066978 -1.69066978 -1.38481617 -0.00407185 -0.00371814 -0.00075360 +3 +Lattice="3.750371217727661 0.0 0.0 0.0 3.750371217727661 0.0 -1.8751856088638306 -1.8751856088638306 5.701221942901611" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.096829414367676 pbc="T T T" +K 1.87518561 1.87518561 1.90040779 0.00112380 0.00010372 0.00263213 +Au 1.87518561 1.87518561 4.95411110 -0.00218785 -0.00126846 0.00493275 +Au 0.00000000 0.00000000 4.54792643 0.00106405 0.00116474 -0.00756489 +3 +Lattice="3.6188509464263916 -0.0 -0.0 0.0 3.6188509464263916 -0.0 -1.8094254732131958 -1.8094254732131958 5.62257719039917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.685266494750977 pbc="T T T" +Er 0.00000000 0.00000000 4.02841234 -0.00102595 -0.00072216 0.00130353 +Er 1.80942547 1.80942547 1.59416509 -0.00041152 0.00189447 -0.00562721 +Au 0.00000000 0.00000000 0.00000000 0.00143747 -0.00117231 0.00432366 +2 +Lattice="3.3368587493896484 0.0 -0.0 -0.0 3.3368587493896484 -0.0 -0.0 -0.0 3.3368587493896484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.653247833251953 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00120311 -0.00031107 -0.00018339 +Se 1.66842937 1.66842937 1.66842937 -0.00120309 0.00031108 0.00018338 +3 +Lattice="1.6988457441329956 -1.6988457441329956 1.6988457441329956 3.33650541305542 3.33650541305542 0.0 -3.33650541305542 -0.0 3.33650541305542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.606096267700195 pbc="T T T" +Cd 0.08766381 -0.08766381 3.42416835 0.00047478 0.00126687 -0.00238115 +Cd 1.61118257 1.72532284 1.61118162 -0.00113899 -0.00107192 0.00139756 +Au 0.00000030 -0.00000030 -0.00000060 0.00066421 -0.00019494 0.00098359 +3 +Lattice="1.8710426092147827 -1.8710426092147827 1.8710426092147827 3.3103747367858887 3.3103747367858887 -0.0 -3.3103747367858887 -0.0 3.3103747367858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.648405075073242 pbc="T T T" +Ho 1.72713959 1.58323514 1.72713923 0.00035105 -0.00063103 0.00094705 +Au 1.55920291 -1.55920291 1.55920255 -0.00027065 0.00025911 0.00077685 +Au 0.45574403 -0.45574403 3.76611853 -0.00008039 0.00037193 -0.00172391 +3 +Lattice="2.182584524154663 -2.182584524154663 2.182584524154663 3.4072842597961426 3.4072842597961426 0.0 -3.4072842597961426 -0.0 3.4072842597961426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.843546867370605 pbc="T T T" +Y 0.46036604 -0.46036604 3.86764908 -0.00246890 -0.00173239 -0.00319310 +Y 1.72221923 1.68506491 1.72221816 0.00276904 0.00426956 0.00502121 +Au 0.00000038 -0.00000038 -0.00000075 -0.00030015 -0.00253719 -0.00182811 +3 +Lattice="-1.7745084762573242 1.7745084762573242 -2.5106005668640137 1.7745078802108765 -1.7745078802108765 -2.51060152053833 -2.926567554473877 -2.926568031311035 2.510601043701172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.562469482421875 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 0.00031776 -0.00063609 0.00005128 +Au -1.94770408 -1.94770408 0.00000000 0.00188695 0.00451894 0.00034877 +Au -0.97886384 -0.97886330 -2.51060104 -0.00220471 -0.00388285 -0.00040006 +2 +Lattice="-2.0478906631469727 2.0478906631469727 -1.3973697423934937 2.0478906631469727 -2.0478906631469727 -1.3973697423934937 -3.1206037998199463 -3.1206037998199463 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.297767639160156 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 0.00080290 -0.00441480 0.00082050 +Au -1.56030190 -1.56030190 -1.39736974 -0.00080290 0.00441481 -0.00082049 +3 +Lattice="2.052380323410034 -2.052380323410034 2.052380323410034 3.411673069000244 3.411673069000244 0.0 -3.411673069000244 0.0 3.411673069000244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.496566772460938 pbc="T T T" +Yb 0.32497543 -0.32497543 3.73664713 0.00808284 -0.01032051 0.01659493 +Yb 1.72740591 1.68426728 1.72740436 -0.00996525 0.00822726 -0.01028970 +Au 0.00000052 -0.00000052 -0.00000104 0.00188239 0.00209325 -0.00630526 +2 +Lattice="3.029667854309082 -0.0 -0.0 -0.0 3.029667854309082 0.0 0.0 -0.0 3.029667854309082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8623027801513672 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00179935 -0.00026627 -0.00061884 +He 1.51483393 1.51483393 1.51483393 0.00179931 0.00026633 0.00061885 +2 +Lattice="3.543505907058716 -0.0 -0.0 -0.0 3.543505907058716 0.0 0.0 0.0 3.543505907058716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.720024108886719 pbc="T T T" +Gd 1.77175295 1.77175295 1.77175295 -0.00088618 0.00131133 0.00014211 +Au 0.00000000 0.00000000 0.00000000 0.00088619 -0.00131133 -0.00014211 +3 +Lattice="-2.1497271060943604 2.1497271060943604 -1.705487608909607 2.1497271060943604 -2.1497271060943604 -1.705487608909607 -3.334416151046753 -3.334416151046753 1.705487608909607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.918635368347168 pbc="T T T" +Au -2.22294331 -2.22294331 0.00000000 -0.00189432 -0.00089011 -0.00002993 +F -1.37152970 -1.37152970 -1.70548761 -0.00275660 0.00211254 -0.00005203 +F -3.07435679 -3.07435679 -1.70548761 0.00465095 -0.00122245 0.00008198 +3 +Lattice="1.5752041339874268 -1.5752041339874268 1.5752041339874268 3.043574810028076 3.043574810028076 -0.0 -3.043574810028076 -0.0 3.043574810028076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.055621147155762 pbc="T T T" +Li -0.08438208 0.08438208 2.95919371 0.00235499 -0.00234993 0.00408479 +Li 1.65958548 1.38398933 1.65958655 -0.00344370 0.00326224 -0.00111100 +Au -0.00000037 0.00000037 0.00000074 0.00108873 -0.00091232 -0.00297378 +3 +Lattice="-1.418214201927185 1.418214201927185 -2.0064444541931152 1.4182137250900269 -1.4182137250900269 -2.0064449310302734 -3.876620054244995 -3.8766205310821533 2.0064446926116943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.811169624328613 pbc="T T T" +Ni 1.41821373 -1.41821373 -2.00644445 -0.00035791 -0.00054401 -0.00234487 +Au -2.67999959 -2.67999959 0.00000057 -0.00178592 -0.00074452 0.00271649 +Au -1.19662082 -1.19662046 -2.00644398 0.00214387 0.00128853 -0.00037166 +3 +Lattice="-1.6320316791534424 1.6320316791534424 -2.3079607486724854 1.6320312023162842 -1.6320312023162842 -2.3079614639282227 -2.9683661460876465 -2.9683666229248047 2.3079612255096436" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.647043228149414 pbc="T T T" +Mn -1.33633471 -4.60039759 -0.00000036 -0.00018040 0.00204162 0.00140526 +Au -2.01332951 -2.01332951 0.00000000 0.00146657 0.00229810 0.00104348 +Au -0.95503646 -0.95503598 -2.30796123 -0.00128618 -0.00433969 -0.00244877 +3 +Lattice="3.4117424488067627 -0.0 0.0 -0.0 3.4117424488067627 -0.0 -1.7058712244033813 -1.7058712244033813 4.220223903656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.267730712890625 pbc="T T T" +Ti 1.70587122 1.70587122 1.40674090 -0.00283337 0.00221717 -0.00243607 +Au 0.00000000 0.00000000 0.01228715 0.00017210 -0.00001587 -0.00565408 +Au 0.00000000 0.00000000 2.80119467 0.00266125 -0.00220127 0.00809015 +2 +Lattice="-1.673998475074768 1.673998475074768 -1.35629141330719 1.673998475074768 -1.673998475074768 -1.35629141330719 -3.4389519691467285 -3.4389519691467285 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.163623809814453 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 -0.00038733 -0.00208835 0.00264968 +Au -1.71947598 -1.71947598 -1.35629141 0.00038733 0.00208833 -0.00264961 +3 +Lattice="1.808781385421753 -1.808781385421753 1.808781385421753 3.3714895248413086 3.3714895248413086 0.0 -3.3714895248413086 0.0 3.3714895248413086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.917296409606934 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 -0.00112710 0.00074037 -0.00263672 +Au -0.21943910 0.21943910 3.15205050 -0.00127988 0.00005184 0.00063639 +Au 2.02822065 1.34326899 2.02822065 0.00240697 -0.00079222 0.00200032 +3 +Lattice="-1.761574625968933 1.761574625968933 -2.490960121154785 1.7615740299224854 -1.7615740299224854 -2.4909610748291016 -3.0618350505828857 -3.061835527420044 2.4909605979919434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.372329711914062 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 0.00143042 0.00113786 0.00035470 +Au -2.03460979 -2.03460979 0.00000000 0.00400194 0.00467080 0.00242281 +Au -1.02722573 -1.02722526 -2.49096060 -0.00543237 -0.00580865 -0.00277751 +2 +Lattice="3.9225802421569824 0.0 0.0 0.0 3.9225802421569824 0.0 0.0 0.0 3.9225802421569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3346076011657715 pbc="T T T" +Ba 1.96129012 1.96129012 1.96129012 -0.00089602 0.00062014 -0.00070918 +Au 0.00000000 0.00000000 0.00000000 0.00089603 -0.00062013 0.00070919 +3 +Lattice="3.318849802017212 -3.318849802017212 3.318849802017212 2.5203328132629395 2.5203328132629395 -0.0 -2.5203328132629395 0.0 2.5203328132629395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.907693862915039 pbc="T T T" +Pm 1.20223975 -1.20223975 3.72257352 0.01001981 0.00251530 0.00407783 +Pm 2.11660910 0.40372354 2.11661029 -0.00483902 -0.00222260 -0.00262126 +Au -0.00000038 0.00000038 0.00000076 -0.00518078 -0.00029270 -0.00145658 +3 +Lattice="-2.5255038738250732 2.5255038738250732 -2.1412856578826904 2.5255038738250732 -2.5255038738250732 -2.1412856578826904 -5.061509132385254 -5.061509132385254 2.1412856578826904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.791128158569336 pbc="T T T" +Au -3.37434006 -3.37434006 0.00000000 0.00102871 -0.02616058 0.00917379 +N -2.95175290 -2.95175290 -2.14128566 -0.35135856 -0.34275427 -0.01242318 +N -3.79692721 -3.79692721 -2.14128566 0.35032985 0.36891484 0.00324939 +3 +Lattice="-1.8225162029266357 1.8225162029266357 -2.5773961544036865 1.822515606880188 -1.822515606880188 -2.577396869659424 -3.1779537200927734 -3.1779541969299316 2.5773963928222656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.161473274230957 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 -0.00002006 0.00058882 0.00048488 +Au -2.11467576 -2.11467576 0.00000000 0.00019268 -0.00044237 0.00219568 +Au -1.06327856 -1.06327796 -2.57739639 -0.00017261 -0.00014646 -0.00268054 +2 +Lattice="3.474151849746704 0.0 0.0 0.0 3.474151849746704 0.0 0.0 0.0 3.474151849746704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.7203755378723145 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00025450 -0.00035271 0.00009354 +Br 1.73707592 1.73707592 1.73707592 0.00025450 0.00035270 -0.00009355 +3 +Lattice="2.6027541160583496 -2.602754592895508 2.6027541160583496 2.3167614936828613 2.3167617321014404 -3.010000000358559e-07 -2.3167617321014404 -8.300000331473711e-08 2.3167617321014404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.324166297912598 pbc="T T T" +Au -2.18149996 -0.13526314 2.45202613 0.01253735 -0.01405388 0.01054583 +Au 0.82765114 -0.82765311 3.14441562 -0.01061019 0.01378827 -0.01499671 +C 1.63983762 0.67692232 1.63984048 -0.00192721 0.00026557 0.00445085 +3 +Lattice="-1.3797614574432373 1.3797614574432373 -1.951758861541748 1.3797610998153687 -1.3797610998153687 -1.9517594575881958 -4.19345760345459 -4.193458080291748 1.9517590999603271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.577993392944336 pbc="T T T" +Ir -1.31540918 -1.31540871 -1.95175862 -0.00627820 -0.00400323 -0.00026361 +Ir -0.08241141 -0.08241141 0.00000055 0.00430312 0.00537579 -0.00043142 +Au -2.79563904 -2.79563904 0.00000055 0.00197511 -0.00137256 0.00069509 +3 +Lattice="1.6120423078536987 -1.6120423078536987 1.6120423078536987 3.0207574367523193 3.0207574367523193 -0.0 -3.0207574367523193 0.0 3.0207574367523193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.390947341918945 pbc="T T T" +Au 0.11171414 -0.11171414 0.11171414 0.00373512 -0.00201830 -0.00266115 +Au -0.04393806 0.04393806 2.97681952 0.00036760 -0.00037351 0.00206859 +F 1.54426682 1.47649074 1.54426682 -0.00410271 0.00239182 0.00059255 +2 +Lattice="-1.7914718389511108 1.7914718389511108 -2.5335123538970947 1.791471242904663 -1.791471242904663 -2.533513069152832 -2.5335161685943604 -2.5335161685943604 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.11877155303955 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 -0.00047820 -0.00229834 -0.00032986 +Au -1.26675832 -1.26675773 -2.53351283 0.00047821 0.00229834 0.00032986 +3 +Lattice="-1.671749234199524 1.671749234199524 -1.3636226654052734 1.671749234199524 -1.671749234199524 -1.3636226654052734 -8.166679382324219 -8.166679382324219 1.3636226654052734" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.148341655731201 pbc="T T T" +Au -5.03584194 -5.03584194 0.00000000 -0.00150762 -0.00136699 -0.00063609 +Au -3.13083792 -3.13083792 -1.36362267 0.00150761 0.00136700 0.00063608 +He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.549760103225708 0.0 -0.0 0.0 3.549760103225708 -0.0 -1.774880051612854 -1.774880051612854 4.138229846954346" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.563318252563477 pbc="T T T" +Ge 1.77488005 1.77488005 1.37941027 -0.00159306 -0.00071263 -0.00115620 +Au 1.77488005 1.77488005 4.13361311 0.00036191 0.00023961 -0.00108519 +Au 0.00000000 0.00000000 2.76343703 0.00123115 0.00047302 0.00224139 +2 +Lattice="2.9969537258148193 -0.0 0.0 -0.0 2.9969537258148193 -0.0 -0.0 -0.0 2.9969537258148193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.702397346496582 pbc="T T T" +Co 1.49847686 1.49847686 1.49847686 -0.00181316 0.00011468 -0.00034871 +Au 0.00000000 0.00000000 0.00000000 0.00181316 -0.00011467 0.00034872 +3 +Lattice="1.5013304948806763 -1.5013304948806763 1.5013304948806763 3.280851364135742 3.280851364135742 0.0 -3.280851364135742 0.0 3.280851364135742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.541666984558105 pbc="T T T" +P -1.09361696 1.09361696 2.18723369 0.00003428 0.00233084 0.00376084 +P 2.59494781 0.68590349 2.59494710 0.00418908 0.00156907 0.00069492 +Au 1.50133073 1.77952063 4.78218126 -0.00422335 -0.00389990 -0.00445577 +3 +Lattice="1.9405277967453003 -1.9405277967453003 1.9405277967453003 3.377570390701294 3.377570390701294 -0.0 -3.377570390701294 -0.0 3.377570390701294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.377084732055664 pbc="T T T" +Er 0.16160107 -0.16160145 3.53917146 -0.00242599 -0.00218388 0.00200985 +Er 1.77892649 1.59864342 1.77892649 -0.00022322 0.00135962 -0.00154147 +Au -0.00000013 -0.00000026 -0.00000013 0.00264923 0.00082427 -0.00046838 +2 +Lattice="3.5139923095703125 -0.0 0.0 -0.0 3.5139923095703125 0.0 -0.0 0.0 3.5139923095703125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.987194061279297 pbc="T T T" +Tm 1.75699615 1.75699615 1.75699615 0.00030498 0.00051505 0.00063038 +Au 0.00000000 0.00000000 0.00000000 -0.00030499 -0.00051504 -0.00063039 +3 +Lattice="-1.8424972295761108 1.8424972295761108 -2.6056675910949707 1.842496633529663 -1.842496633529663 -2.605668306350708 -3.2242746353149414 -3.2242753505706787 2.60566782951355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.416501998901367 pbc="T T T" +Eu 0.00000000 0.00000000 0.00000000 0.00161007 0.00149358 -0.00154926 +Au -2.13476014 -2.13476014 0.00000000 -0.00019330 -0.00231120 0.00014035 +Au -1.08951509 -1.08951449 -2.60566783 -0.00141678 0.00081761 0.00140892 +3 +Lattice="1.8889254331588745 -1.8889254331588745 1.8889254331588745 3.3372833728790283 3.3372833728790283 -0.0 -3.3372833728790283 -0.0 3.3372833728790283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.974737167358398 pbc="T T T" +Ho 0.05130431 -0.05130473 3.38858771 -0.11589248 0.10685757 -0.10771190 +Ho 1.83762074 1.49966228 1.83762074 0.10829315 -0.10837789 0.10984623 +Au -0.00000014 -0.00000028 -0.00000014 0.00759933 0.00152032 -0.00213433 +3 +Lattice="2.8716189861297607 -2.8716189861297607 2.8716189861297607 2.2192182540893555 2.2192182540893555 -0.0 -2.2192182540893555 0.0 2.2192182540893555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.234796524047852 pbc="T T T" +Au 0.08919228 -0.08919228 0.08919228 0.00153026 -0.00057966 0.00443448 +Au 1.08548224 -1.08548224 3.30470061 0.00121452 0.00222127 -0.00306343 +O 1.69694638 0.52227187 1.69694638 -0.00274480 -0.00164164 -0.00137103 +3 +Lattice="-1.7234985828399658 1.7234985828399658 -2.4353322982788086 1.7234981060028076 -1.7234981060028076 -2.435333013534546 -3.275218963623047 -3.275219440460205 2.4353325366973877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.68369197845459 pbc="T T T" +Mg -1.16961563 -1.16961503 -2.43533182 0.00257808 0.00097089 -0.00145876 +Mg -3.19734406 -3.19734359 -2.43533182 -0.00052596 0.00015082 0.00054699 +Au -2.18347955 -2.18347955 0.00000069 -0.00205210 -0.00112170 0.00091176 +3 +Lattice="1.5705392360687256 -1.5705392360687256 1.5705392360687256 3.2426278591156006 3.2426278591156006 0.0 -3.2426278591156006 0.0 3.2426278591156006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.980291366577148 pbc="T T T" +Ti 1.60438943 1.63823867 1.60438943 0.00012189 0.00073472 -0.00041365 +Au 1.30878305 -1.30878282 1.30878305 -0.00065882 0.00016611 0.00103838 +Au 0.22790711 -0.22790682 3.47053480 0.00053696 -0.00090083 -0.00062473 +2 +Lattice="-1.4238096475601196 1.4238096475601196 -2.012455940246582 1.4238100051879883 -1.4238100051879883 -2.012455463409424 -2.8252854347229004 -2.8252854347229004 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.783595085144043 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00070843 0.00278318 -0.00030348 +Au -1.41264248 -1.41264296 -2.01245570 -0.00070842 -0.00278319 0.00030350 +3 +Lattice="1.5981547832489014 -1.5981547832489014 1.5981547832489014 2.8121109008789062 2.8121109008789062 0.0 -2.8121109008789062 -0.0 2.8121109008789062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.441741943359375 pbc="T T T" +Mn -0.13663924 0.13663924 2.67547297 -0.00230991 -0.00194513 -0.00144552 +Mn 1.73479319 1.07731783 1.73479450 0.00252160 0.00231498 0.00024123 +Au -0.00000043 0.00000043 0.00000086 -0.00021169 -0.00036983 0.00120432 +3 +Lattice="-1.3379888534545898 1.3379888534545898 -1.8913196325302124 1.3379884958267212 -1.3379884958267212 -1.8913202285766602 -3.771385431289673 -3.771385908126831 1.891319990158081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.96378517150879 pbc="T T T" +Mn -1.06678915 -1.06678867 -1.89131939 0.00612999 0.00594205 -0.00090312 +Mn -0.19034092 -0.19034092 0.00000053 -0.00695045 -0.00595561 0.00184888 +Au -2.51425767 -2.51425767 0.00000053 0.00082046 0.00001359 -0.00094572 +3 +Lattice="2.904222249984741 -0.0 0.0 -0.0 2.904222249984741 -0.0 -1.4521111249923706 -1.4521111249923706 4.833225727081299" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.677196502685547 pbc="T T T" +Au 0.00000000 0.00000000 0.16100661 -0.00026528 0.00316888 0.00209999 +Au 0.00000000 0.00000000 3.06114411 0.00156084 0.00010349 0.00021785 +O 1.45211112 1.45211112 1.61107540 -0.00129560 -0.00327237 -0.00231781 +3 +Lattice="3.3375258445739746 0.0 -0.0 0.0 3.3375258445739746 -0.0 -1.6687629222869873 -1.6687629222869873 4.205473899841309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.492061614990234 pbc="T T T" +V 1.66876292 1.66876292 1.40182459 -0.00077681 0.00072290 -0.00271026 +Au 0.00000000 0.00000000 0.02290308 -0.00103142 0.00064065 0.00402550 +Au 0.00000000 0.00000000 2.78074598 0.00180821 -0.00136355 -0.00131524 +2 +Lattice="3.1929590702056885 -0.0 0.0 0.0 3.1929590702056885 -0.0 0.0 -0.0 3.1929590702056885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.453185081481934 pbc="T T T" +W 1.59647954 1.59647954 1.59647954 0.00079032 -0.00234020 0.00114980 +Au 0.00000000 0.00000000 0.00000000 -0.00079033 0.00234023 -0.00114983 +3 +Lattice="1.7186297178268433 -1.7186297178268433 1.7186297178268433 3.261981725692749 3.261981725692749 -0.0 -3.261981725692749 -0.0 3.261981725692749" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.5304536819458 pbc="T T T" +Sc 1.66020417 1.60177743 1.66020417 -0.00122336 -0.00266055 -0.00398675 +Au 4.69417334 1.82978976 1.43219185 -0.00147438 0.00257573 0.00252100 +Au 0.34486461 -0.34486461 3.60684633 0.00269774 0.00008483 0.00146575 +3 +Lattice="3.665600061416626 -3.665600061416626 3.665600061416626 2.47835111618042 2.47835111618042 -0.0 -2.47835111618042 0.0 2.47835111618042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.97153377532959 pbc="T T T" +In 1.71092272 -1.71092272 4.18927622 -0.01029127 0.01002577 -0.00894812 +In 1.95467567 0.52367538 1.95467830 0.00952032 -0.00786829 0.01027268 +Au -0.00000088 0.00000088 0.00000175 0.00077096 -0.00215749 -0.00132455 +2 +Lattice="3.292210578918457 0.0 0.0 0.0 3.292210578918457 0.0 0.0 0.0 3.292210578918457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.325831413269043 pbc="T T T" +As 1.64610529 1.64610529 1.64610529 -0.00227422 0.00013314 0.00003652 +Au 0.00000000 0.00000000 0.00000000 0.00227422 -0.00013315 -0.00003652 +2 +Lattice="-1.4024732112884521 1.4024732112884521 -1.9832805395126343 1.4024735689163208 -1.4024735689163208 -1.9832799434661865 -2.441856622695923 -2.441856622695923 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.865669250488281 pbc="T T T" +Ni 0.00000000 0.00000000 0.00000000 0.00028094 0.00149095 -0.00167926 +Au -1.22092807 -1.22092843 -1.98328030 -0.00028095 -0.00149095 0.00167925 +3 +Lattice="-1.651246428489685 1.651246428489685 -2.335137367248535 1.6512459516525269 -1.6512459516525269 -2.3351380825042725 -4.049095630645752 -4.04909610748291 2.3351376056671143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.019535064697266 pbc="T T T" +Sc -1.49537802 -1.49537754 -2.33513689 0.00012359 0.00270830 -0.00165351 +Sc -3.90341640 -3.90341568 -2.33513689 -0.00373658 -0.00519105 0.00247391 +Au -2.69939685 -2.69939685 0.00000066 0.00361300 0.00248276 -0.00082040 +2 +Lattice="-1.7627934217453003 1.7627934217453003 -2.4929730892181396 1.7627928256988525 -1.7627928256988525 -2.492973804473877 -2.4929723739624023 -2.4929723739624023 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.215815544128418 pbc="T T T" +Ho 0.00000000 0.00000000 0.00000000 0.00152168 -0.00089492 0.00043479 +Au -1.24648643 -1.24648583 -2.49297357 -0.00152168 0.00089492 -0.00043479 +2 +Lattice="3.481081962585449 0.0 -0.0 0.0 3.481081962585449 -0.0 -0.0 -0.0 3.481081962585449" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.077966690063477 pbc="T T T" +Sn 1.74054098 1.74054098 1.74054098 -0.00035901 -0.00214073 -0.00131153 +Au 0.00000000 0.00000000 0.00000000 0.00035902 0.00214072 0.00131153 +3 +Lattice="1.5527136325836182 -1.5527136325836182 1.5527136325836182 3.0981104373931885 3.0981104373931885 -0.0 -3.0981104373931885 0.0 3.0981104373931885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.29143524169922 pbc="T T T" +Rh -0.25634614 0.25634614 2.84176373 -0.00050824 0.00275440 0.00192831 +Rh 1.80906081 1.28904963 1.80906034 -0.00037343 -0.00258421 0.00042890 +Au -1.54539633 -1.55271423 4.65082407 0.00088166 -0.00017019 -0.00235721 +2 +Lattice="-1.7850315570831299 1.7850315570831299 -2.5244216918945312 1.7850310802459717 -1.7850310802459717 -2.5244226455688477 -2.524343967437744 -2.524343967437744 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.979520797729492 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 0.00042296 0.00069003 0.00118502 +Au -1.26217234 -1.26217175 -2.52442217 -0.00042295 -0.00069003 -0.00118502 +3 +Lattice="2.7423207759857178 -0.0 -0.0 0.0 2.7423207759857178 0.0 -1.3711603879928589 -1.3711603879928589 5.850072860717773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.797094345092773 pbc="T T T" +Rh 0.00000000 0.00000000 3.79377604 0.00051520 0.00168972 0.00775631 +Rh 1.37116039 1.37116039 2.05629683 -0.00005520 0.00040453 -0.00957295 +Au 0.00000000 0.00000000 0.00000000 -0.00045997 -0.00209424 0.00181669 +3 +Lattice="1.47584068775177 -1.47584068775177 1.47584068775177 4.673266410827637 4.673266410827637 -0.0 -4.673266410827637 -0.0 4.673266410827637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.066805839538574 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.04674275 0.00107288 -0.05008289 +Ne -0.46952659 0.46952659 4.20373964 -0.05147996 0.03758744 -0.00767011 +Ne 1.94536734 2.72789884 1.94536734 0.00473722 -0.03866033 0.05775300 +2 +Lattice="-2.0535876750946045 2.0535876750946045 -1.3482540845870972 2.0535876750946045 -2.0535876750946045 -1.3482540845870972 -2.056630849838257 -2.056630849838257 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.749281883239746 pbc="T T T" +H 0.00000000 0.00000000 0.00000000 -0.00144281 -0.00206872 -0.00176273 +Au -1.02831542 -1.02831542 -1.34825408 0.00144282 0.00206873 0.00176272 +2 +Lattice="-2.552730083465576 2.552730083465576 -1.4754992723464966 2.552730083465576 -2.552730083465576 -1.4754992723464966 -2.0974955558776855 -2.0974955558776855 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.333990097045898 pbc="T T T" +Au -1.04874778 -1.04874778 -1.47550023 -0.00049118 0.00021948 0.00185307 +C 0.00000000 0.00000000 -0.00000095 0.00049119 -0.00021950 -0.00185303 +3 +Lattice="2.755668878555298 -0.0 0.0 0.0 2.755668878555298 0.0 -1.377834439277649 -1.377834439277649 5.8129472732543945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.357309341430664 pbc="T T T" +Fe 1.37783444 1.37783444 1.93764913 -0.00112052 -0.00056851 0.00047694 +Au 0.00000000 0.00000000 0.13959698 -0.00140785 0.00044088 -0.01829243 +Au 0.00000000 0.00000000 3.73570132 0.00252840 0.00012759 0.01781547 +2 +Lattice="3.005443811416626 0.0 0.0 0.0 3.005443811416626 0.0 0.0 0.0 3.005443811416626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.861309051513672 pbc="T T T" +Ni 1.50272191 1.50272191 1.50272191 -0.00106458 0.00095006 -0.00103271 +Au 0.00000000 0.00000000 0.00000000 0.00106458 -0.00095004 0.00103272 +3 +Lattice="1.8446979522705078 -1.8446979522705078 1.8446979522705078 3.324553966522217 3.324553966522217 0.0 -3.324553966522217 0.0 3.324553966522217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.028437614440918 pbc="T T T" +Tb 1.72308457 1.60147023 1.72308457 -0.00136697 0.00062351 0.00152960 +Au 1.53725123 -1.53725064 1.53725123 0.00246258 0.00078836 -0.00260001 +Au 0.42906171 -0.42906103 3.75361586 -0.00109557 -0.00141185 0.00107044 +3 +Lattice="-1.3847805261611938 1.3847805261611938 -1.9588686227798462 1.3847800493240356 -1.3847800493240356 -1.958869218826294 -4.474362850189209 -4.474363327026367 1.9588688611984253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.828815460205078 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.00034983 -0.00046957 0.00199520 +Au -3.03401399 -3.03401399 0.00000000 0.00734112 0.00774456 -0.00090065 +Au -1.44034958 -1.44034910 -1.95886886 -0.00699133 -0.00727493 -0.00109457 +3 +Lattice="3.3190412521362305 -3.3190412521362305 3.3190412521362305 2.244253635406494 2.244253635406494 0.0 -2.244253635406494 -0.0 2.244253635406494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.41135311126709 pbc="T T T" +Si 1.85443234 0.38982230 1.85443234 0.00274326 0.00198464 0.00129970 +Au 0.09005021 -0.09004933 0.09005021 -0.00731544 0.00097477 -0.00292510 +Au 1.37456071 -1.37455988 3.61881447 0.00457214 -0.00295940 0.00162541 +2 +Lattice="-1.7793668508529663 1.7793668508529663 -1.4124536514282227 1.7793668508529663 -1.7793668508529663 -1.4124536514282227 -2.724550724029541 -2.724550724029541 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.505860328674316 pbc="T T T" +Au -1.36227596 -1.36227596 -1.41245484 0.00116444 0.00222751 0.00478826 +F -0.00000060 -0.00000060 -0.00000119 -0.00116446 -0.00222751 -0.00478826 +2 +Lattice="3.556926727294922 -0.0 0.0 -0.0 3.556926727294922 0.0 0.0 0.0 3.556926727294922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.232789039611816 pbc="T T T" +Sm 1.77846336 1.77846336 1.77846336 0.00132535 -0.00088716 0.00117106 +Au 0.00000000 0.00000000 0.00000000 -0.00132537 0.00088716 -0.00117106 +3 +Lattice="3.4720423221588135 -0.0 -0.0 0.0 3.4720423221588135 0.0 -1.7360211610794067 -1.7360211610794067 4.44114875793457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.446571350097656 pbc="T T T" +Cd 1.73602116 1.73602116 1.48038268 -0.00042855 0.00177886 -0.00072785 +Au 0.00000000 0.00000000 -0.00095035 -0.00007105 -0.00126880 0.00819361 +Au 0.00000000 0.00000000 2.96171570 0.00049960 -0.00051006 -0.00746575 +3 +Lattice="1.6689788103103638 -1.6689788103103638 1.6689788103103638 3.2005720138549805 3.2005720138549805 0.0 -3.2005720138549805 0.0 3.2005720138549805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.647881507873535 pbc="T T T" +Mg 1.62318408 1.57738841 1.62318408 -0.00084669 -0.00003939 0.00134910 +Au 0.01715146 -0.01715117 0.01715146 -0.01359451 0.01070924 -0.00902915 +Au 0.02864450 -0.02864421 3.22921658 0.01444120 -0.01066983 0.00768004 +3 +Lattice="-1.9177387952804565 1.9177387952804565 -2.7086894512176514 1.9177381992340088 -1.9177381992340088 -2.7086904048919678 -3.2994232177734375 -3.2994236946105957 2.7086899280548096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.0712890625 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00164038 0.00076915 -0.00205609 +Au -2.18385267 -2.18385267 0.00000000 0.00344507 0.00253776 0.00102814 +Au -1.11557102 -1.11557043 -2.70868993 -0.00508547 -0.00330689 0.00102793 +2 +Lattice="-1.5173778533935547 1.5173778533935547 -2.1456291675567627 1.517378330230713 -1.517378330230713 -2.1456284523010254 -2.890428066253662 -2.890428066253662 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.652414321899414 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 -0.00062913 0.00031198 0.00021800 +Au -1.44521379 -1.44521427 -2.14562893 0.00062914 -0.00031199 -0.00021805 +3 +Lattice="-1.8446052074432373 1.8446052074432373 -2.664025068283081 1.8446046113967896 -1.8446046113967896 -2.6640260219573975 -3.0309858322143555 -3.0309863090515137 2.6640255451202393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.055755615234375 pbc="T T T" +Tl -2.02065825 -2.02065825 0.00000000 -0.00022179 0.00040465 -0.00189044 +Au -0.99077523 -0.99077463 -2.66402555 0.00447607 0.00376534 0.00054095 +Au -0.01955563 -0.01955563 0.00000000 -0.00425428 -0.00417000 0.00134948 +3 +Lattice="2.7727861404418945 -0.0 -0.0 -0.0 2.7727861404418945 0.0 -1.3863930702209473 -1.3863930702209473 7.241692543029785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.981110572814941 pbc="T T T" +As 0.00000000 0.00000000 4.99693489 -0.00095128 -0.00050621 -0.00072989 +As 1.38639307 1.38639307 2.24475813 -0.00001841 0.00041838 0.00228712 +Au 0.00000000 0.00000000 0.00000000 0.00096969 0.00008782 -0.00155718 +2 +Lattice="-2.4988725185394287 2.4988725185394287 -1.7368841171264648 2.4988725185394287 -2.4988725185394287 -1.7368841171264648 -2.4192380905151367 -2.4192380905151367 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.529061794281006 pbc="T T T" +Au -1.20961952 -1.20961952 -1.73688495 -0.00178218 0.00130626 -0.00275729 +S -0.00000042 -0.00000042 -0.00000085 0.00178219 -0.00130625 0.00275731 +3 +Lattice="1.8221242427825928 -1.8221242427825928 1.8221242427825928 3.3359453678131104 3.3359453678131104 0.0 -3.3359453678131104 -0.0 3.3359453678131104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.251602172851562 pbc="T T T" +Gd 1.71935749 1.61658943 1.71935713 -0.00054028 -0.00173755 0.00158737 +Au 1.51843834 -1.51843703 1.51843810 -0.00030616 0.00030064 -0.00186248 +Au 0.40645534 -0.40645397 3.74240041 0.00084645 0.00143691 0.00027511 +2 +Lattice="-1.78956937789917 1.78956937789917 -2.5308351516723633 1.7895689010620117 -1.7895689010620117 -2.5308358669281006 -2.5308375358581543 -2.5308375358581543 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.798832416534424 pbc="T T T" +Pb -1.26541877 -1.26541817 -2.53083467 -0.00021121 -0.00070856 -0.00018538 +Au 0.00000036 0.00000036 0.00000072 0.00021121 0.00070856 0.00018537 +3 +Lattice="-1.418533444404602 1.418533444404602 -2.0066633224487305 1.4185329675674438 -1.4185329675674438 -2.0066637992858887 -4.273374557495117 -4.273375034332275 2.0066635608673096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.589014053344727 pbc="T T T" +Pt 0.00000000 0.00000000 0.00000000 0.00147253 0.00082617 -0.00003455 +Au -2.86962867 -2.86962867 0.00000000 0.00286003 0.00017076 0.00108000 +Au -1.40374637 -1.40374589 -2.00666356 -0.00433256 -0.00099691 -0.00104545 +3 +Lattice="3.7203145027160645 0.0 0.0 0.0 3.7203145027160645 0.0 -1.8601572513580322 -1.8601572513580322 4.871598243713379" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.710336685180664 pbc="T T T" +Ce 0.00000000 0.00000000 3.15804482 -0.00026937 0.00094078 0.00074346 +Ce 1.86015725 1.86015725 1.71355331 -0.00043238 0.00146158 0.00105764 +Au 0.00000000 0.00000000 0.00000000 0.00070175 -0.00240235 -0.00180108 +3 +Lattice="1.915424108505249 -1.915424108505249 1.915424108505249 3.242128372192383 3.242128372192383 -0.0 -3.242128372192383 0.0 3.242128372192383" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.849952697753906 pbc="T T T" +Sc 0.28762987 -0.28762987 3.52975655 0.03798498 -0.03960127 0.03655276 +Sc 1.62779546 1.61433291 1.62779379 -0.04065011 0.04321683 -0.03746039 +Au 0.00000056 -0.00000056 -0.00000113 0.00266517 -0.00361554 0.00090765 +2 +Lattice="-1.3685698509216309 1.3685698509216309 -1.9354355335235596 1.3685702085494995 -1.3685702085494995 -1.9354349374771118 -3.020265817642212 -3.020265817642212 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.152077674865723 pbc="T T T" +W 0.00000000 0.00000000 0.00000000 0.00170226 0.00035166 0.00049030 +Au -1.51013267 -1.51013315 -1.93543530 -0.00170227 -0.00035167 -0.00049027 +2 +Lattice="-2.341174840927124 2.341174840927124 -1.867737889289856 2.341174840927124 -2.341174840927124 -1.867737889289856 -2.700000762939453 -2.700000762939453 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.311770439147949 pbc="T T T" +Au -1.35000038 -1.35000038 -1.86773908 0.00150916 0.00148685 0.00023827 +Br 0.00000000 0.00000000 -0.00000114 -0.00150916 -0.00148685 -0.00023828 +3 +Lattice="3.534705877304077 0.0 0.0 0.0 3.534705877304077 -0.0 -1.7673529386520386 -1.7673529386520386 4.3702239990234375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.285045623779297 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00009981 0.00085073 -0.00076709 +Au 0.00000000 0.00000000 2.89727020 -0.00028909 -0.00017013 -0.00841648 +Au 1.76735294 1.76735294 1.47295403 0.00018928 -0.00068060 0.00918355 +3 +Lattice="1.5726641416549683 -1.5726641416549683 1.5726641416549683 3.123490810394287 3.123490810394287 -0.0 -3.123490810394287 -0.0 3.123490810394287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.847219467163086 pbc="T T T" +Ir -0.25483131 0.25483131 2.86865997 -0.00004919 0.00416961 -0.00354081 +Ir 1.82749593 1.29599500 1.82749641 -0.00077886 -0.00309649 0.00046327 +Au 0.00000018 -0.00000018 0.00000073 0.00082806 -0.00107311 0.00307754 +3 +Lattice="1.6721440553665161 -1.6721440553665161 1.6721440553665161 4.604726791381836 4.604726791381836 -0.0 -4.604726791381836 -0.0 4.604726791381836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3900985717773438 pbc="T T T" +Ar -0.69883651 0.69883651 3.90589046 0.00006964 0.00001194 0.00034605 +Ar 2.37098122 2.23374534 2.37098169 0.00023966 -0.00108014 -0.00317196 +Au 0.00000035 -0.00000035 0.00000075 -0.00030929 0.00106817 0.00282589 +3 +Lattice="-1.6176897287368774 1.6176897287368774 -2.286954879760742 1.6176892518997192 -1.6176892518997192 -2.2869555950164795 -3.028404474258423 -3.028404951095581 2.2869551181793213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.99489688873291 pbc="T T T" +Li -1.06884325 -1.06884277 -2.28695440 0.00728859 0.01034941 -0.00160984 +Li -2.96903205 -2.96903133 -2.28695440 -0.00691912 -0.01076947 0.00181714 +Au -2.01893735 -2.01893735 0.00000065 -0.00036949 0.00042003 -0.00020733 +3 +Lattice="-1.449436068534851 1.449436068534851 -2.045647382736206 1.4494357109069824 -1.4494357109069824 -2.0456480979919434 -4.289841651916504 -4.289842128753662 2.0456478595733643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.617448806762695 pbc="T T T" +Nb 0.00000000 0.00000000 0.00000000 -0.00018788 -0.00049333 -0.00034750 +Au -2.89269686 -2.89269686 0.00000000 0.00058257 0.00047339 0.00014417 +Au -1.39714539 -1.39714491 -2.04564786 -0.00039467 0.00001994 0.00020333 +3 +Lattice="-1.3209401369094849 1.3209401369094849 -1.8686186075210571 1.3209397792816162 -1.3209397792816162 -1.8686192035675049 -3.756469964981079 -3.7564704418182373 1.8686188459396362" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.212202072143555 pbc="T T T" +Co -1.11931181 -1.11931133 -1.86861837 0.00206207 0.00411160 -0.00078605 +Co -0.13284393 -0.13284393 0.00000053 -0.00157000 -0.00226617 0.00053762 +Au -2.50431275 -2.50431275 0.00000053 -0.00049208 -0.00184542 0.00024848 +3 +Lattice="1.481228232383728 -1.481228232383728 1.481228232383728 3.104381799697876 3.104381799697876 0.0 -3.104381799697876 0.0 3.104381799697876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.90088653564453 pbc="T T T" +V -0.10875270 0.10875270 2.99562788 0.02861595 -0.02719014 0.03078727 +V 1.58998322 1.51439857 1.58998191 -0.02830925 0.02777788 -0.03078185 +Au 1.48122942 1.62315249 4.58560991 -0.00030661 -0.00058782 -0.00000547 +3 +Lattice="-1.8448495864868164 1.8448495864868164 -2.608947277069092 1.8448491096496582 -1.8448491096496582 -2.608947992324829 -3.2289535999298096 -3.228954315185547 2.608947515487671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.714777946472168 pbc="T T T" +Sm 0.00000000 0.00000000 0.00000000 0.00129169 0.00052798 0.00088216 +Au -2.13733268 -2.13733268 0.00000000 0.00353701 0.00612210 0.00039200 +Au -1.09162164 -1.09162104 -2.60894752 -0.00482870 -0.00665009 -0.00127416 +3 +Lattice="-1.9229696989059448 1.9229696989059448 -2.719480514526367 1.922969102859497 -1.922969102859497 -2.7194814682006836 -3.8710713386535645 -3.8710718154907227 2.7194809913635254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.489660263061523 pbc="T T T" +La -1.39501250 -1.39501190 -2.71948028 0.00291426 0.00472333 0.00071769 +La -3.76641655 -3.76641607 -2.71948028 -0.00155670 -0.00320326 0.00001083 +Au -2.58071423 -2.58071423 0.00000077 -0.00135756 -0.00152007 -0.00072854 +3 +Lattice="-1.7913509607315063 1.7913509607315063 -2.53330135345459 1.7913504838943481 -1.7913504838943481 -2.533302068710327 -3.44046688079834 -3.440467357635498 2.533301591873169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.853924751281738 pbc="T T T" +Bi -2.29364371 -2.29364371 0.00000000 0.00105097 0.00052126 -0.00064142 +Au -1.04358649 -1.04358590 -2.53330159 0.00044104 -0.00046889 0.00072243 +Au -0.10323401 -0.10323401 0.00000000 -0.00149201 -0.00005233 -0.00008101 +3 +Lattice="-1.9418286085128784 1.9418286085128784 -2.7461190223693848 1.9418280124664307 -1.9418280124664307 -2.746119976043701 -3.1323206424713135 -3.132321357727051 2.746119499206543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.851478576660156 pbc="T T T" +Tb -1.18024850 -1.18024790 -2.74611878 -0.00371404 -0.00784077 -0.00225621 +Tb -2.99617887 -2.99617815 -2.74611878 0.00549474 0.00672083 0.00086210 +Au -2.08821344 -2.08821344 0.00000078 -0.00178069 0.00111994 0.00139410 +2 +Lattice="2.9259090423583984 0.0 -0.0 -0.0 2.9259090423583984 0.0 -0.0 0.0 2.9259090423583984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.256681442260742 pbc="T T T" +Be 1.46295452 1.46295452 1.46295452 0.00084670 -0.00027999 0.00005652 +Au 0.00000000 0.00000000 0.00000000 -0.00084670 0.00028001 -0.00005651 +3 +Lattice="1.5305083990097046 -1.5305083990097046 1.5305083990097046 3.2112720012664795 3.2112720012664795 -0.0 -3.2112720012664795 0.0 3.2112720012664795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.402814865112305 pbc="T T T" +V 1.58059406 1.63067925 1.58059406 -0.00021122 0.00018061 -0.00299977 +Au 1.30625248 -1.30625105 1.30625248 -0.02890323 0.03011563 -0.02924234 +Au 0.17417216 -0.17417084 3.38544416 0.02911447 -0.03029630 0.03224212 +3 +Lattice="1.8188151121139526 -1.8188151121139526 1.8188151121139526 3.4352147579193115 3.4352147579193115 0.0 -3.4352147579193115 -0.0 3.4352147579193115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.632899284362793 pbc="T T T" +Pr -0.07601745 0.07601745 3.35919809 -0.14654216 0.15249248 -0.14134085 +Pr 1.89483202 1.54038286 1.89483273 0.14106540 -0.15207604 0.14993544 +Au -0.00000026 0.00000026 0.00000053 0.00547676 -0.00041646 -0.00859458 +3 +Lattice="-1.8390449285507202 1.8390449285507202 -2.5993926525115967 1.8390443325042725 -1.8390443325042725 -2.599393606185913 -3.209265947341919 -3.209266424179077 2.599393129348755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.804706573486328 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 0.00110586 0.00030078 0.00006796 +Au -2.11472344 -2.11472344 0.00000000 0.00162563 0.00193308 -0.00091610 +Au -1.09454298 -1.09454238 -2.59939313 -0.00273146 -0.00223386 0.00084815 +3 +Lattice="3.8035244941711426 -0.0 -0.0 -0.0 3.8035244941711426 -0.0 -1.9017622470855713 -1.9017622470855713 6.0666823387146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.937519073486328 pbc="T T T" +Cs 1.90176225 1.90176225 2.02222800 -0.00114256 0.00014719 -0.00057115 +Au 1.90176225 1.90176225 5.20061874 -0.00112437 -0.00192108 0.00416956 +Au 0.00000000 0.00000000 4.91051960 0.00226693 0.00177387 -0.00359842 +3 +Lattice="2.6694905757904053 -2.6694905757904053 2.6694905757904053 2.83223557472229 2.83223557472229 0.0 -2.83223557472229 0.0 2.83223557472229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.162840843200684 pbc="T T T" +Sb 1.83390951 0.99832743 1.83390951 0.00252961 -0.00012288 0.00045227 +Au 2.65238428 -2.65238285 2.65238428 0.02156086 -0.02520019 0.02470373 +Au 0.85268980 -0.85268843 3.68492532 -0.02409047 0.02532307 -0.02515601 +3 +Lattice="2.8959803581237793 -0.0 -0.0 -0.0 2.8959803581237793 -0.0 -1.4479901790618896 -1.4479901790618896 6.06656551361084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.617034912109375 pbc="T T T" +Nb 1.44799018 1.44799018 2.02218866 0.00088675 0.00061079 -0.00030021 +Au 0.00000000 0.00000000 0.04637355 -0.00078613 0.00026726 0.00060135 +Au 0.00000000 0.00000000 3.99800396 -0.00010062 -0.00087804 -0.00030112 +3 +Lattice="1.5275959968566895 -1.5275959968566895 1.5275959968566895 3.1742472648620605 3.1742472648620605 -0.0 -3.1742472648620605 -0.0 3.1742472648620605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.999914169311523 pbc="T T T" +Cr 1.56728125 1.60696578 1.56728125 -0.00196274 -0.00123982 -0.00185321 +Au -3.27537513 0.10112745 3.07311964 0.00288289 -0.00105053 -0.00046080 +Au 0.06144291 -0.06144320 3.23569036 -0.00092012 0.00229032 0.00231401 +2 +Lattice="-1.7684136629104614 1.7684136629104614 -2.500885009765625 1.7684130668640137 -1.7684130668640137 -2.5008857250213623 -2.5008955001831055 -2.5008955001831055 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.49953842163086 pbc="T T T" +Tb 0.00000000 0.00000000 0.00000000 0.00264974 -0.00249753 -0.00096192 +Au -1.25044799 -1.25044751 -2.50088525 -0.00264973 0.00249753 0.00096192 +2 +Lattice="-1.773103952407837 1.773103952407837 -1.3574583530426025 1.773103952407837 -1.773103952407837 -1.3574583530426025 -3.391801118850708 -3.391801118850708 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.707335472106934 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 -0.00021595 -0.00553269 0.00034744 +Au -1.69590068 -1.69590068 -1.35745835 0.00021595 0.00553269 -0.00034748 +3 +Lattice="1.7529476881027222 -1.7529476881027222 1.7529476881027222 3.246156930923462 3.246156930923462 -0.0 -3.246156930923462 0.0 3.246156930923462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.42944049835205 pbc="T T T" +Mg 0.17354541 -0.17354541 3.41970181 -0.00531680 0.00263085 -0.00721876 +Mg 1.57940280 1.66675425 1.57940209 0.00409137 -0.00476848 0.00928990 +Au 0.00000021 -0.00000021 -0.00000041 0.00122543 0.00213763 -0.00207112 +3 +Lattice="-1.4917176961898804 1.4917176961898804 -2.1191229820251465 1.4917172193527222 -1.4917172193527222 -2.119123697280884 -3.750620126724243 -3.7506206035614014 2.1191234588623047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.937956809997559 pbc="T T T" +Zn 1.49171722 -1.49171722 -2.11912322 -0.00132066 -0.00183429 -0.00116515 +Au -2.58659983 -2.58659983 0.00000060 0.00164683 0.00175418 0.00038556 +Au -1.16402090 -1.16402042 -2.11912274 -0.00032616 0.00008010 0.00077961 +2 +Lattice="3.2545833587646484 0.0 -0.0 0.0 3.2545833587646484 -0.0 -0.0 -0.0 3.2545833587646484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.836972236633301 pbc="T T T" +Mg 1.62729168 1.62729168 1.62729168 0.00074750 0.00085717 -0.00082787 +Au 0.00000000 0.00000000 0.00000000 -0.00074750 -0.00085717 0.00082787 +2 +Lattice="3.5706210136413574 -0.0 0.0 0.0 3.5706210136413574 -0.0 -0.0 -0.0 3.5706210136413574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.978448867797852 pbc="T T T" +Nd 1.78531051 1.78531051 1.78531051 0.00020395 0.00179168 0.00156952 +Au 0.00000000 0.00000000 0.00000000 -0.00020395 -0.00179168 -0.00156952 +3 +Lattice="3.6205101013183594 -0.0 -0.0 0.0 3.6205101013183594 -0.0 -1.8102550506591797 -1.8102550506591797 6.465970993041992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.75755786895752 pbc="T T T" +Ca 0.00000000 0.00000000 4.75878811 0.00057942 -0.00173543 0.00724196 +Ca 1.81025505 1.81025505 1.70718312 -0.00117036 0.00162358 -0.00766967 +Au 1.81025505 -1.81025505 6.46597099 0.00059095 0.00011186 0.00042771 +3 +Lattice="3.462786912918091 0.0 -0.0 0.0 3.462786912918091 -0.0 -1.7313934564590454 -1.7313934564590454 4.192018985748291" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.48302173614502 pbc="T T T" +Ga 1.73139346 1.73139346 1.39734042 -0.00196848 -0.00078229 -0.00110102 +Au 1.73139346 1.73139346 4.21099567 0.00146353 -0.00076606 -0.00145186 +Au 0.00000000 0.00000000 2.77570415 0.00050495 0.00154835 0.00255291 +3 +Lattice="3.164182186126709 -0.0 0.0 0.0 3.164182186126709 -0.0 -1.5820910930633545 -1.5820910930633545 10.27684211730957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.5564689636230469 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00020440 -0.00007256 -0.00033969 +Kr 0.00000000 0.00000000 6.92974997 -0.00014816 -0.00030597 0.00123912 +Kr 1.58209109 1.58209109 3.34709191 0.00035259 0.00037855 -0.00089944 +2 +Lattice="-1.7387815713882446 1.7387815713882446 -2.4590063095092773 1.7387809753417969 -1.7387809753417969 -2.4590072631835938 -2.4590096473693848 -2.4590096473693848 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.495696067810059 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 0.00221471 -0.00343499 -0.00018237 +Au -1.22950518 -1.22950459 -2.45900679 -0.00221474 0.00343498 0.00018239 +2 +Lattice="3.5478434562683105 0.0 -0.0 0.0 3.5478434562683105 -0.0 0.0 -0.0 3.5478434562683105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.480182647705078 pbc="T T T" +Y 1.77392173 1.77392173 1.77392173 -0.00145188 -0.00015246 0.00129484 +Au 0.00000000 0.00000000 0.00000000 0.00145189 0.00015247 -0.00129484 +3 +Lattice="-1.8502037525177002 1.8502037525177002 -2.6165781021118164 1.850203275680542 -1.850203275680542 -2.6165788173675537 -3.2444846630096436 -3.2444851398468018 2.6165783405303955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.559168815612793 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 0.00221212 0.00179523 -0.00056993 +Au -2.14582467 -2.14582467 0.00000000 -0.00048966 0.00043610 0.00086311 +Au -1.09866035 -1.09865975 -2.61657834 -0.00172244 -0.00223134 -0.00029318 +3 +Lattice="2.799785614013672 0.0 -0.0 0.0 2.799785614013672 -0.0 -1.399892807006836 -1.399892807006836 6.948530673980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.840080261230469 pbc="T T T" +Au 1.39989281 1.39989281 6.87040091 -0.00010495 0.00060860 -0.00135576 +Au 0.00000000 0.00000000 4.71048403 -0.00029758 -0.00198587 -0.00003858 +Se 1.39989281 1.39989281 2.31617689 0.00040254 0.00137725 0.00139433 +3 +Lattice="-1.4900168180465698 1.4900168180465698 -2.1047818660736084 1.4900163412094116 -1.4900163412094116 -2.1047825813293457 -4.322227954864502 -4.32222843170166 2.1047821044921875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.291327476501465 pbc="T T T" +Hg -2.88148475 -2.88148475 0.00000000 -0.00043804 0.00008977 0.00025601 +Au -1.41439104 -1.41439056 -2.10478210 0.00050795 -0.00144174 0.00054028 +Au -0.02635051 -0.02635051 0.00000000 -0.00006992 0.00135195 -0.00079629 +2 +Lattice="-1.371961236000061 1.371961236000061 -1.9410487413406372 1.3719615936279297 -1.3719615936279297 -1.9410481452941895 -2.5215327739715576 -2.5215327739715576 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.74519157409668 pbc="T T T" +Co 0.00000000 0.00000000 0.00000000 0.00041641 0.00082774 -0.00097246 +Au -1.26076627 -1.26076663 -1.94104838 -0.00041641 -0.00082772 0.00097246 +3 +Lattice="2.089003324508667 -2.089003324508667 2.089003324508667 3.3353166580200195 3.3353166580200195 0.0 -3.3353166580200195 0.0 3.3353166580200195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.207530975341797 pbc="T T T" +La 1.80810714 1.52720940 1.80810666 0.00192150 -0.00056370 0.00277773 +Au 1.74083686 -1.74083686 1.74083650 -0.00017769 0.00118959 -0.00076350 +Au 0.62906402 -0.62906402 3.96438026 -0.00174384 -0.00062591 -0.00201422 +1 +Lattice="1.6196575164794922 1.6196575164794922 1.6196575164794922 1.6196575164794922 -1.6196575164794922 -1.6196575164794922 -1.6196575164794922 1.6196575164794922 -1.6196575164794922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.879330635070801 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.3268826007843018 0.0 0.0 0.0 3.3268826007843018 0.0 0.0 0.0 3.3268826007843018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.077295303344727 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00119898 -0.00084722 -0.00050306 +Cl 1.66344130 1.66344130 1.66344130 -0.00119899 0.00084722 0.00050306 +2 +Lattice="3.317502737045288 0.0 0.0 0.0 3.317502737045288 0.0 0.0 0.0 3.317502737045288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.472698211669922 pbc="T T T" +Cd 1.65875137 1.65875137 1.65875137 0.00008211 -0.00020158 0.00002667 +Au 0.00000000 0.00000000 0.00000000 -0.00008212 0.00020158 -0.00002667 +3 +Lattice="3.245447874069214 0.0 -0.0 0.0 3.245447874069214 0.0 -1.622723937034607 -1.622723937034607 6.278832912445068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.890854835510254 pbc="T T T" +In 0.00000000 0.00000000 4.40197659 0.00034379 0.00026081 -0.01715223 +In 1.62272406 1.62272406 1.87685621 -0.00134734 -0.00152022 0.01872726 +Au 0.00000000 0.00000000 0.00000000 0.00100355 0.00125941 -0.00157506 +2 +Lattice="-1.4227426052093506 1.4227426052093506 -2.012091875076294 1.4227430820465088 -1.4227430820465088 -2.0120911598205566 -2.95613694190979 -2.95613694190979 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.513275146484375 pbc="T T T" +Nb 0.00000000 0.00000000 0.00000000 0.00063746 0.00125888 0.00026458 +Au -1.47806823 -1.47806871 -2.01209164 -0.00063747 -0.00125888 -0.00026459 +2 +Lattice="-1.7888498306274414 1.7888498306274414 -2.529815912246704 1.7888493537902832 -1.7888493537902832 -2.5298166275024414 -2.5298149585723877 -2.5298149585723877 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.950056552886963 pbc="T T T" +Bi -1.26490736 -1.26490688 -2.52981567 0.00119649 -0.00127733 -0.00057651 +Au 0.00000036 0.00000036 0.00000072 -0.00119649 0.00127734 0.00057651 +2 +Lattice="3.5202019214630127 0.0 0.0 0.0 3.5202019214630127 -0.0 0.0 -0.0 3.5202019214630127" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.089059829711914 pbc="T T T" +Er 1.76010096 1.76010096 1.76010096 0.00065442 0.00348429 0.00093410 +Au 0.00000000 0.00000000 0.00000000 -0.00065442 -0.00348428 -0.00093410 +3 +Lattice="1.5348697900772095 -1.5348697900772095 1.5348697900772095 3.1397902965545654 3.1397902965545654 -0.0 -3.1397902965545654 -0.0 3.1397902965545654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.404942512512207 pbc="T T T" +Mn 1.55822039 1.58157051 1.55822039 -0.00209887 -0.00011320 0.00310006 +Au -0.02084806 0.02084861 -0.02084806 0.00265559 -0.00343262 0.00185226 +Au -0.00250147 0.00250202 3.13728881 -0.00055676 0.00354583 -0.00495230 +3 +Lattice="1.5868760347366333 -1.5868760347366333 1.5868760347366333 3.3909828662872314 3.3909828662872314 -0.0 -3.3909828662872314 -0.0 3.3909828662872314" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.472976684570312 pbc="T T T" +As 1.65928638 1.73169589 1.65928638 0.00470479 -0.00069415 0.00059891 +Au 0.52895880 2.86202335 3.91994166 -0.00156776 0.00240759 0.00077943 +Au -0.60136884 0.60136825 2.78961396 -0.00313704 -0.00171344 -0.00137834 +2 +Lattice="-1.3872536420822144 1.3872536420822144 -1.9618735313415527 1.3872541189193726 -1.3872541189193726 -1.961872935295105 -2.779468297958374 -2.779468297958374 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.598055839538574 pbc="T T T" +Rh -4.16672087 -1.39221358 -1.96187294 0.00060231 0.00053942 -0.00051102 +Au -1.38973284 -1.38973331 -1.96187270 -0.00060230 -0.00053941 0.00051099 +3 +Lattice="1.80565345287323 -1.80565345287323 1.80565345287323 4.408823013305664 4.408823013305664 -0.0 -4.408823013305664 -0.0 4.408823013305664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.1382980346679688 pbc="T T T" +Au 0.00000000 4.40882349 4.40882349 0.00245479 -0.00137221 0.00183129 +Kr -0.11830592 0.11830627 4.29051733 0.01083837 -0.00945147 0.01017343 +Kr 1.92395937 2.48486376 1.92395973 -0.01329313 0.01082367 -0.01200470 +3 +Lattice="3.28767728805542 -3.28767728805542 3.28767728805542 2.6966240406036377 2.6966240406036377 -0.0 -2.6966240406036377 0.0 2.6966240406036377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.497674942016602 pbc="T T T" +Sn 1.40494525 -1.40494525 4.10157061 0.10445768 -0.10395017 0.10642748 +Sn 1.88273120 0.81389278 1.88273239 -0.10534471 0.10334784 -0.10588014 +Au -0.00000041 0.00000041 0.00000082 0.00088703 0.00060233 -0.00054732 +3 +Lattice="3.8224639892578125 -0.0 0.0 0.0 3.8224639892578125 -0.0 -1.9112319946289062 -1.9112319946289062 4.600022792816162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.357873916625977 pbc="T T T" +Dy 0.00000000 0.00000000 3.21786427 0.00353276 -0.00287842 -0.01399393 +Dy 1.91123199 1.91123199 1.38215828 -0.00218238 0.00284769 0.01362419 +Au 0.00000000 0.00000000 0.00000000 -0.00135039 0.00003074 0.00036974 +3 +Lattice="1.5143078565597534 -1.5143078565597534 1.5143078565597534 2.9453036785125732 2.9453036785125732 -0.0 -2.9453036785125732 -0.0 2.9453036785125732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.05070686340332 pbc="T T T" +Cr -0.22354653 0.22354653 2.72175646 -0.00053361 0.00081104 0.00202854 +Cr 1.73785472 1.20744884 1.73785424 -0.00236060 0.00225345 0.00378074 +Au 0.00000017 -0.00000017 -0.00000035 0.00289421 -0.00306453 -0.00580925 +2 +Lattice="3.5780110359191895 0.0 0.0 0.0 3.5780110359191895 0.0 0.0 0.0 3.5780110359191895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9515252113342285 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 -0.00000447 -0.00091936 0.00023973 +Au 1.78900552 1.78900552 1.78900552 0.00000447 0.00091937 -0.00023973 +3 +Lattice="-1.5731465816497803 1.5731465816497803 -2.2281787395477295 1.573146104812622 -1.573146104812622 -2.228179454803467 -4.3591742515563965 -4.359174728393555 2.2281789779663086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.40787124633789 pbc="T T T" +Te 0.00000000 0.00000000 0.00000000 0.00038635 -0.00087822 0.00031476 +Au -2.80790281 -2.80790281 0.00000000 -0.00704788 -0.00493290 0.00006790 +Au -1.55127192 -1.55127144 -2.22817898 0.00666155 0.00581113 -0.00038265 +3 +Lattice="2.586582899093628 -2.586582899093628 2.586582899093628 3.2346391677856445 3.2346391677856445 -0.0 -3.2346391677856445 -0.0 3.2346391677856445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.708839416503906 pbc="T T T" +Pb 0.16701728 -0.16701728 0.16701728 -0.00321102 0.00217442 -0.00351971 +Pb 0.47915947 -0.47915947 3.71379876 0.00331615 -0.00419347 0.00458086 +Au 1.94040799 1.29423130 1.94040799 -0.00010513 0.00201903 -0.00106114 +3 +Lattice="1.5769175291061401 -1.5769175291061401 1.5769175291061401 2.811662435531616 2.811662435531616 0.0 -2.811662435531616 0.0 2.811662435531616" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.86078453063965 pbc="T T T" +Fe -0.14788996 0.14788996 2.66377234 0.00047155 0.00074375 -0.00190275 +Fe 1.72480750 1.08685493 1.72480750 0.00041681 -0.00117653 -0.00111604 +Au 0.00000000 0.00000000 0.00000000 -0.00088833 0.00043279 0.00301880 +3 +Lattice="3.5041184425354004 0.0 -0.0 0.0 3.5041184425354004 -0.0 -1.7520592212677002 -1.7520592212677002 4.344610214233398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.180965423583984 pbc="T T T" +Sc 1.75205922 1.75205922 1.44820356 0.00004221 0.00009334 -0.00154324 +Au 0.00000000 0.00000000 0.02701759 0.00065702 0.00103427 -0.00439099 +Au 0.00000000 0.00000000 2.86938953 -0.00069924 -0.00112761 0.00593423 +3 +Lattice="-1.391880989074707 1.391880989074707 -1.9684062004089355 1.3918805122375488 -1.3918805122375488 -1.9684067964553833 -4.187186241149902 -4.1871867179870605 1.9684065580368042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.88180923461914 pbc="T T T" +Pd -1.37093735 -1.37093687 -1.96840596 -0.00825075 -0.00624392 -0.00028222 +Pd -0.02479258 -0.02479258 0.00000056 0.00787624 0.00683832 0.00157918 +Au -2.79145789 -2.79145789 0.00000056 0.00037451 -0.00059439 -0.00129695 +3 +Lattice="1.792266607284546 -1.792266607284546 1.792266607284546 3.3523778915405273 3.3523778915405273 -0.0 -3.3523778915405273 -0.0 3.3523778915405273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.867193222045898 pbc="T T T" +Sm 1.71488154 1.63749552 1.71488154 0.00074099 0.00070891 0.00133313 +Au 1.49355567 -1.49355638 1.49355567 0.00132881 0.00035318 -0.00210141 +Au 0.37609622 -0.37609696 3.72847414 -0.00206981 -0.00106211 0.00076828 +2 +Lattice="3.8635053634643555 0.0 -0.0 0.0 3.8635053634643555 0.0 -0.0 0.0 3.8635053634643555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.200523853302002 pbc="T T T" +K 1.93175268 1.93175268 1.93175268 0.00056702 -0.00108569 -0.00024259 +Au 0.00000000 0.00000000 0.00000000 -0.00056701 0.00108569 0.00024259 +3 +Lattice="2.7887446880340576 -0.0 0.0 0.0 2.7887446880340576 0.0 -1.3943723440170288 -1.3943723440170288 5.8163909912109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.454504013061523 pbc="T T T" +Tc 0.00000000 0.00000000 3.71350336 0.00019575 0.00104293 0.01336737 +Tc 1.39437234 1.39437234 2.10288763 -0.00093694 -0.00017779 -0.01416077 +Au 0.00000000 0.00000000 0.00000000 0.00074119 -0.00086516 0.00079342 +2 +Lattice="-1.8532265424728394 1.8532265424728394 -1.5126646757125854 1.8532265424728394 -1.8532265424728394 -1.5126646757125854 -5.004558563232422 -5.004558563232422 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.267070770263672 pbc="T T T" +Au -2.50228000 -2.50228000 -1.51266468 -0.00151111 -0.00110763 -0.00032945 +Kr -5.00455952 -5.00455952 0.00000000 0.00151111 0.00110763 0.00032943 +3 +Lattice="-1.4270894527435303 1.4270894527435303 -2.010748863220215 1.427088975906372 -1.427088975906372 -2.010749578475952 -4.387397289276123 -4.387397766113281 2.010749340057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.236458778381348 pbc="T T T" +Ag 0.00000000 0.00000000 0.00000000 -0.00008900 -0.00064114 0.00052372 +Au -2.93499708 -2.93499708 0.00000000 -0.00027789 -0.00085679 0.00060155 +Au -1.45240068 -1.45240021 -2.01074934 0.00036690 0.00149791 -0.00112528 +3 +Lattice="3.007441997528076 -3.007441997528076 3.007441997528076 2.7743468284606934 2.7743468284606934 0.0 -2.7743468284606934 0.0 2.7743468284606934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.787890434265137 pbc="T T T" +Au 5.71307278 -0.16437811 2.93872547 0.00289842 -0.00197843 0.00204355 +Au 1.14889657 -1.14889550 3.92324305 -0.00712018 0.00327688 -0.00207654 +I 1.92726386 0.84708416 1.92726326 0.00422177 -0.00129849 0.00003298 +3 +Lattice="-1.515769600868225 1.515769600868225 -2.145465612411499 1.515769600868225 -1.515769600868225 -2.145465612411499 -4.007218837738037 -4.007218837738037 2.145465612411499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.654535293579102 pbc="T T T" +Ga -1.38587546 -1.38587546 -2.14546442 -0.00854994 -0.00611579 -0.00140607 +Ga -3.95708370 -3.95708370 -2.14546442 0.00837761 0.00782692 0.00124896 +Au -2.67147970 -2.67147970 0.00000132 0.00017232 -0.00171112 0.00015711 +3 +Lattice="2.611950397491455 -0.0 -0.0 -0.0 2.611950397491455 -0.0 -1.3059751987457275 -1.3059751987457275 11.28141975402832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.110363006591797 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00022574 0.00136759 0.00295919 +He 0.00000000 0.00000000 7.30895901 0.00009499 -0.00087793 0.01438646 +He 1.30597520 1.30597520 3.97246051 -0.00032073 -0.00048966 -0.01734564 +3 +Lattice="1.9526395797729492 -1.9526395797729492 1.9526395797729492 3.0190775394439697 3.0190775394439697 -0.0 -3.0190775394439697 -0.0 3.0190775394439697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.271697998046875 pbc="T T T" +Al 0.48603711 -0.48603711 3.50511599 -0.02304927 0.02110266 -0.02161931 +Al 1.46660161 1.55247605 1.46660292 0.02166701 -0.01954405 0.01911312 +Au -0.00000045 0.00000045 0.00000091 0.00138226 -0.00155861 0.00250619 +2 +Lattice="3.3480780124664307 -0.0 0.0 -0.0 3.3480780124664307 -0.0 -0.0 -0.0 3.3480780124664307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.376441955566406 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 -0.00042538 -0.00013649 -0.00068582 +Au 1.67403901 1.67403901 1.67403901 0.00042540 0.00013649 0.00068581 +3 +Lattice="2.8993842601776123 -0.0 -0.0 -0.0 2.8993842601776123 -0.0 -1.4496921300888062 -1.4496921300888062 5.570943355560303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.26511001586914 pbc="T T T" +Si 0.00000000 0.00000000 3.68917346 -0.00208191 0.00142237 -0.00101185 +Si 1.44969213 1.44969213 1.88177013 0.00061556 -0.00211124 0.00169808 +Au 0.00000000 0.00000000 0.00000000 0.00146634 0.00068888 -0.00068619 +3 +Lattice="2.619133949279785 -0.0 -0.0 -0.0 2.619133949279785 -0.0 -1.3095669746398926 -1.3095669746398926 5.4159111976623535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.494976043701172 pbc="T T T" +Fe 0.00000000 0.00000000 3.39212656 0.00167435 -0.00040518 0.00474283 +Fe 1.30956697 1.30956697 2.02378488 -0.00158378 -0.00138331 -0.00379461 +Au 0.00000000 0.00000000 0.00000000 -0.00009054 0.00178851 -0.00094813 +2 +Lattice="-1.9318159818649292 1.9318159818649292 -2.731999397277832 1.9318153858184814 -1.9318153858184814 -2.7320003509521484 -2.7319998741149902 -2.7319998741149902 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.201561450958252 pbc="T T T" +K 0.00000000 0.00000000 0.00000000 0.00066606 -0.00015773 0.00074564 +Au -1.36600029 -1.36599970 -2.73199987 -0.00066606 0.00015773 -0.00074566 +2 +Lattice="2.879589796066284 0.0 -0.0 0.0 2.879589796066284 -0.0 -0.0 -0.0 2.879589796066284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.414449691772461 pbc="T T T" +B 1.43979490 1.43979490 1.43979490 -0.00091662 -0.00175377 0.00150983 +Au 0.00000000 0.00000000 0.00000000 0.00091662 0.00175377 -0.00150984 +3 +Lattice="3.6781704425811768 0.0 -0.0 0.0 3.6781704425811768 -0.0 -1.8390852212905884 -1.8390852212905884 4.547675609588623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.166275024414062 pbc="T T T" +Gd 1.83908522 1.83908522 1.51589179 0.00019619 0.00035124 0.00077429 +Au 0.00000000 0.00000000 -0.01764230 0.00085694 -0.00217849 0.00161674 +Au 0.00000000 0.00000000 3.04942584 -0.00105312 0.00182725 -0.00239103 +3 +Lattice="-1.412419319152832 1.412419319152832 -1.9961915016174316 1.412419319152832 -1.412419319152832 -1.9961915016174316 -4.111898899078369 -4.111898899078369 1.9961915016174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.502944946289062 pbc="T T T" +Re -1.26670718 -1.26670718 -1.99618995 -0.01572190 -0.01701502 0.00025206 +Re -0.10392437 -0.10392437 0.00000151 0.01791721 0.01853456 -0.00069155 +Au -2.74126506 -2.74126506 0.00000151 -0.00219533 -0.00151960 0.00043945 +3 +Lattice="3.3408687114715576 -0.0 -0.0 0.0 3.3408687114715576 -0.0 -1.6704343557357788 -1.6704343557357788 5.113042831420898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.030525207519531 pbc="T T T" +Pm 0.00000000 0.00000000 3.09897399 -0.00071149 0.00173224 -0.00095087 +Pm 1.67043436 1.67043436 2.01406860 0.00138992 -0.00154391 0.00464038 +Au 0.00000000 0.00000000 0.00000000 -0.00067844 -0.00018832 -0.00368949 +2 +Lattice="-1.4241300821304321 1.4241300821304321 -2.0140247344970703 1.4241305589675903 -1.4241305589675903 -2.014024019241333 -2.9112651348114014 -2.9112651348114014 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.289346218109131 pbc="T T T" +Ag -1.42413008 1.42413008 -2.01402402 -0.00061839 -0.00061591 0.00089258 +Au -1.45563233 -1.45563269 -2.01402378 0.00061838 0.00061591 -0.00089258 +2 +Lattice="3.2895896434783936 0.0 0.0 0.0 3.2895896434783936 0.0 0.0 0.0 3.2895896434783936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.47400188446045 pbc="T T T" +Ge 1.64479482 1.64479482 1.64479482 -0.00030829 -0.00085901 -0.00020896 +Au 0.00000000 0.00000000 0.00000000 0.00030830 0.00085901 0.00020896 +3 +Lattice="3.509993553161621 0.0 -0.0 -0.0 3.509993553161621 0.0 -1.7549967765808105 -1.7549967765808105 5.474954605102539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.15048885345459 pbc="T T T" +Au 1.75499678 1.75499678 5.18580055 -0.00182994 -0.00128655 -0.26950344 +Au 0.00000000 0.00000000 3.93912292 0.00112844 0.00014253 0.26923394 +I 1.75499678 1.75499678 1.82498443 0.00070155 0.00114405 0.00026956 +3 +Lattice="3.6453189849853516 -0.0 0.0 0.0 3.6453189849853516 0.0 -1.8226594924926758 -1.8226594924926758 4.493191242218018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.159236907958984 pbc="T T T" +Yb 1.82265949 1.82265949 1.49772978 0.00080189 0.00237836 -0.00216904 +Au 0.00000000 0.00000000 -0.00573466 -0.00229407 -0.00437210 -0.00017127 +Au 0.00000000 0.00000000 3.00119424 0.00149218 0.00199374 0.00234033 +3 +Lattice="4.82974100112915 -4.82974100112915 4.82974100112915 3.3839304447174072 3.3839304447174072 0.0 -3.3839304447174072 0.0 3.3839304447174072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.931774616241455 pbc="T T T" +Rb 2.57719374 -2.57719374 5.96112204 0.00322643 -0.00284270 0.00050085 +Rb 2.25254869 1.13138187 2.25254607 -0.00123316 0.00271465 0.00114570 +Au 0.00000084 -0.00000084 -0.00000168 -0.00199327 0.00012805 -0.00164655 +3 +Lattice="3.689352035522461 -0.0 -0.0 -0.0 3.689352035522461 -0.0 -1.8446760177612305 -1.8446760177612305 4.567283630371094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.711877822875977 pbc="T T T" +Sm 1.84467614 1.84467614 1.52242744 -0.00021506 0.00099296 0.00054477 +Au 1.84467614 1.84467614 4.54783297 -0.00099276 0.00056276 -0.01688347 +Au 0.00000000 0.00000000 3.06430531 0.00120781 -0.00155571 0.01633871 +3 +Lattice="-1.7520498037338257 1.7520498037338257 -2.477774143218994 1.752049207687378 -1.752049207687378 -2.4777748584747314 -3.0720999240875244 -3.0721004009246826 2.4777743816375732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.18315315246582 pbc="T T T" +Sc -3.07210159 -3.07210207 2.47777367 0.00078995 0.00012244 0.00080004 +Au -2.06713772 -2.06713772 -0.00000070 0.00187050 0.00460769 -0.00244768 +Au -1.00496602 -1.00496554 -2.47777510 -0.00266046 -0.00473015 0.00164763 +3 +Lattice="1.5946403741836548 -1.5946403741836548 1.5946403741836548 3.1838905811309814 3.1838905811309814 0.0 -3.1838905811309814 0.0 3.1838905811309814" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.37150764465332 pbc="T T T" +Pd 1.59284353 1.59104598 1.59284353 0.00066344 -0.00075699 0.00060400 +Au 4.77126837 1.59651172 1.58737779 0.00290416 -0.00500260 0.00603729 +Au 0.00905903 -0.00906013 3.19294953 -0.00356759 0.00575958 -0.00664131 +3 +Lattice="3.225050926208496 -0.0 0.0 -0.0 3.225050926208496 0.0 -1.612525463104248 -1.612525463104248 6.744848251342773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.220474243164062 pbc="T T T" +Sb 0.00000000 0.00000000 4.75725508 -0.00030019 -0.00110509 0.06186313 +Sb 1.61252546 1.61252546 1.98759282 -0.00045374 -0.00054118 -0.06130613 +Au 0.00000000 0.00000000 0.00000000 0.00075392 0.00164625 -0.00055697 +2 +Lattice="3.491966724395752 -0.0 0.0 -0.0 3.491966724395752 0.0 -0.0 0.0 3.491966724395752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.047101020812988 pbc="T T T" +Sb 1.74598336 1.74598336 1.74598336 -0.00221276 0.00146902 -0.00044634 +Au 0.00000000 0.00000000 0.00000000 0.00221277 -0.00146903 0.00044635 +3 +Lattice="1.544776201248169 -1.544776201248169 1.544776201248169 3.2180137634277344 3.2180137634277344 -0.0 -3.2180137634277344 -0.0 3.2180137634277344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.30344581604004 pbc="T T T" +Ti -0.11717913 0.11717913 3.10083365 -0.00764708 0.00227040 -0.00442920 +Ti 1.66195607 1.55605769 1.66195500 0.00652206 -0.00141813 0.00645200 +Au 0.00000037 -0.00000037 -0.00000075 0.00112499 -0.00085223 -0.00202283 +2 +Lattice="-1.4388601779937744 1.4388601779937744 -2.0348093509674072 1.4388606548309326 -1.4388606548309326 -2.034808874130249 -2.895388603210449 -2.895388603210449 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.351288795471191 pbc="T T T" +Ta 0.00000000 0.00000000 0.00000000 0.00043235 0.00073351 0.00109405 +Au -1.44769406 -1.44769454 -2.03480911 -0.00043233 -0.00073351 -0.00109408 +3 +Lattice="-2.0766756534576416 2.0766756534576416 -2.9370968341827393 2.0766751766204834 -2.0766751766204834 -2.9370977878570557 -5.838226795196533 -5.83822774887085 2.9370973110198975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.062156677246094 pbc="T T T" +Rb -2.53388429 -2.53388357 -2.93709636 0.00870758 0.01189555 0.00152616 +Rb -5.25041914 -5.25041866 -2.93709636 -0.00879502 -0.00697509 0.00100785 +Au -3.89215136 -3.89215136 0.00000083 0.00008745 -0.00492045 -0.00253400 +3 +Lattice="1.597625494003296 -1.597625494003296 1.597625494003296 3.194737434387207 3.194737434387207 -0.0 -3.194737434387207 -0.0 3.194737434387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.437827110290527 pbc="T T T" +Pt 1.59745479 1.59728324 1.59745479 0.00064481 0.00097028 -0.00036644 +Au 1.58811808 -1.58811760 1.58811808 0.02733586 -0.03168586 0.02953439 +Au 0.00967955 -0.00967899 3.20441699 -0.02798067 0.03071560 -0.02916796 +2 +Lattice="3.1252076625823975 0.0 0.0 0.0 3.1252076625823975 0.0 0.0 0.0 3.1252076625823975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.456266403198242 pbc="T T T" +Rh 1.56260383 1.56260383 1.56260383 0.00028443 -0.00114707 -0.00226748 +Au 0.00000000 0.00000000 0.00000000 -0.00028444 0.00114707 0.00226747 +3 +Lattice="1.6450119018554688 -1.6450119018554688 1.6450119018554688 3.0383148193359375 3.0383148193359375 0.0 -3.0383148193359375 -0.0 3.0383148193359375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.825841903686523 pbc="T T T" +Tc -0.19026546 0.19026546 2.84805012 0.00305536 0.00210521 -0.00081858 +Tc 1.83527768 1.20303702 1.83527863 -0.00134363 -0.00081875 -0.00280772 +Au 0.00000019 -0.00000019 0.00000105 -0.00171174 -0.00128644 0.00362625 +2 +Lattice="3.0227222442626953 -0.0 -0.0 0.0 3.0227222442626953 0.0 0.0 0.0 3.0227222442626953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.990249633789062 pbc="T T T" +Mn 1.51136112 1.51136112 1.51136112 -0.00132813 -0.00079538 0.00115017 +Au 0.00000000 0.00000000 0.00000000 0.00132813 0.00079543 -0.00115019 +2 +Lattice="-1.7537950277328491 1.7537950277328491 -1.4247534275054932 1.7537950277328491 -1.7537950277328491 -1.4247534275054932 -3.5537960529327393 -3.5537960529327393 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.423205375671387 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 -0.00180865 -0.00095062 0.00098416 +Au -1.77689803 -1.77689803 -1.42475343 0.00180865 0.00095062 -0.00098416 +2 +Lattice="3.227968454360962 -0.0 0.0 -0.0 3.227968454360962 0.0 0.0 0.0 3.227968454360962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.185716152191162 pbc="T T T" +Ag 1.61398423 1.61398423 1.61398423 0.00091717 0.00092826 -0.00090175 +Au 0.00000000 0.00000000 0.00000000 -0.00091716 -0.00092826 0.00090174 +3 +Lattice="2.9014546871185303 -0.0 0.0 -0.0 2.9014546871185303 0.0 -1.4507273435592651 -1.4507273435592651 4.973557949066162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.352015495300293 pbc="T T T" +Be 1.45072734 1.45072734 1.65785241 0.00132089 0.00107463 0.00225211 +Au 0.00000000 0.00000000 0.24066947 0.00105538 -0.00018269 -0.01086109 +Au 0.00000000 0.00000000 3.07503533 -0.00237627 -0.00089193 0.00860900 +3 +Lattice="-1.421948790550232 1.421948790550232 -2.0110666751861572 1.4219483137130737 -1.4219483137130737 -2.0110673904418945 -4.299038410186768 -4.299038887023926 2.0110669136047363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579737663269043 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 -0.00147853 0.00077235 0.00033637 +Au -2.91815424 -2.91815424 0.00000000 -0.00397850 -0.00031619 -0.00046386 +Au -1.38088441 -1.38088393 -2.01106691 0.00545701 -0.00045614 0.00012751 +3 +Lattice="-1.6371397972106934 1.6371397972106934 -2.3120055198669434 1.6371393203735352 -1.6371393203735352 -2.3120062351226807 -4.5373430252075195 -4.537343502044678 2.3120059967041016" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.3263521194458 pbc="T T T" +Sn -1.70187557 -1.70187509 -2.31200528 0.03044432 0.03218111 -0.00019376 +Sn -4.34791565 -4.34791517 -2.31200528 -0.03047386 -0.03193426 0.00098383 +Au -3.02489519 -3.02489519 0.00000065 0.00002955 -0.00024684 -0.00079007 +3 +Lattice="-1.7305166721343994 1.7305166721343994 -2.4438672065734863 1.7305161952972412 -1.7305161952972412 -2.4438679218292236 -4.347581386566162 -4.34758186340332 2.4438676834106445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.909256935119629 pbc="T T T" +Tl -3.06853652 -3.06853652 0.00000000 -0.00366111 -0.00331465 0.00016472 +Tl -1.27904296 -1.27904236 -2.44386768 0.00430963 0.00289063 0.00091005 +Au -4.34758043 -4.34758091 2.44386768 -0.00064852 0.00042402 -0.00107477 +3 +Lattice="-1.8962395191192627 1.8962395191192627 -2.683234691619873 1.896238923072815 -1.896238923072815 -2.6832354068756104 -3.7443687915802 -3.7443692684173584 2.683234930038452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.465651512145996 pbc="T T T" +Ba -1.89623952 1.89623952 -2.68323398 0.00136704 0.00040387 0.00012783 +Au -2.29007506 -2.29007506 0.00000076 -0.00283144 -0.00184087 0.00102883 +Au -1.45429420 -1.45429361 -2.68323421 0.00146440 0.00143703 -0.00115666 +3 +Lattice="3.2762861251831055 -0.0 0.0 -0.0 3.2762861251831055 0.0 -1.6381430625915527 -1.6381430625915527 4.4912261962890625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.018009185791016 pbc="T T T" +Mo 0.00000000 0.00000000 2.85954857 -0.00211267 0.00060147 0.00796706 +Mo 1.63814306 1.63814306 1.63167751 0.00284690 -0.00143600 -0.00726768 +Au 1.63814306 -1.63814306 4.49122620 -0.00073424 0.00083453 -0.00069938 +3 +Lattice="2.9702882766723633 0.0 -0.0 0.0 2.9702882766723633 -0.0 -1.4851441383361816 -1.4851441383361816 4.519068241119385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.370830535888672 pbc="T T T" +Cr 0.00000000 0.00000000 2.76951575 -0.00080568 -0.00210922 -0.00170437 +Cr 1.48514414 1.48514414 1.74955237 -0.00019903 0.00467303 -0.00017866 +Au 0.00000000 0.00000000 0.00000000 0.00100470 -0.00256384 0.00188303 +3 +Lattice="3.120845317840576 -0.0 -0.0 -0.0 3.120845317840576 -0.0 -1.560422658920288 -1.560422658920288 4.436794757843018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.307138442993164 pbc="T T T" +V 0.00000000 0.00000000 2.79673624 0.00399038 -0.00302996 -0.00539674 +V 1.56042266 1.56042266 1.64005864 -0.00091118 0.00312206 0.00730773 +Au 0.00000000 0.00000000 0.00000000 -0.00307922 -0.00009211 -0.00191100 +3 +Lattice="1.9454386234283447 -1.9454386234283447 1.9454386234283447 3.331512451171875 3.331512451171875 -0.0 -3.331512451171875 -0.0 3.331512451171875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.584455490112305 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00057591 0.00310114 0.00006139 +Au -0.13778573 0.13778573 3.19372678 -0.00200697 -0.00084177 -0.00058503 +Au 2.08322430 1.24828815 2.08322430 0.00143107 -0.00225936 0.00052363 +3 +Lattice="3.14894700050354 0.0 -0.0 0.0 3.14894700050354 -0.0 -1.57447350025177 -1.57447350025177 6.163589954376221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.410274505615234 pbc="T T T" +Te 1.57447350 1.57447350 2.05452943 0.00011454 0.00148090 0.00098416 +Au 1.57447350 1.57447350 6.02479601 0.00031289 -0.00053362 0.00983518 +Au 0.00000000 0.00000000 4.24785280 -0.00042744 -0.00094727 -0.01081934 +3 +Lattice="3.3234519958496094 -0.0 -0.0 0.0 3.3234519958496094 -0.0 -1.6617259979248047 -1.6617259979248047 4.371518611907959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.884628295898438 pbc="T T T" +Al 1.66172600 1.66172600 1.45717287 -0.00233097 -0.00007759 -0.00242523 +Au 0.00000000 0.00000000 0.08691674 -0.00005011 0.00005943 -0.00871393 +Au 0.00000000 0.00000000 2.82742906 0.00238108 0.00001816 0.01113917 +3 +Lattice="3.0155038833618164 0.0 -0.0 -0.0 3.0155038833618164 -0.0 -1.5077519416809082 -1.5077519416809082 6.544049263000488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.839821815490723 pbc="T T T" +Hg 0.00000000 0.00000000 0.08606203 0.00081967 -0.00125885 0.00497386 +Hg 0.00000000 0.00000000 4.27663755 -0.00057386 0.00073272 -0.00392284 +Au 1.50775194 1.50775194 2.18134999 -0.00024581 0.00052613 -0.00105103 +2 +Lattice="3.213449716567993 -0.0 -0.0 -0.0 3.213449716567993 0.0 -0.0 0.0 3.213449716567993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.905542850494385 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00093630 -0.00000093 -0.00013386 +S 1.60672486 1.60672486 1.60672486 -0.00093630 0.00000094 0.00013384 +3 +Lattice="-1.4933289289474487 1.4933289289474487 -2.1140642166137695 1.4933284521102905 -1.4933284521102905 -2.114064931869507 -3.9319348335266113 -3.9319353103637695 2.1140644550323486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.122478485107422 pbc="T T T" +Ti -1.29933703 -1.29933655 -2.11406398 -0.00050659 0.00273181 0.00006723 +Ti -0.01130830 -0.01130830 0.00000060 0.00154348 -0.00008368 -0.00094814 +Au -2.62129021 -2.62129021 0.00000060 -0.00103687 -0.00264812 0.00088091 +3 +Lattice="-1.8600190877914429 1.8600190877914429 -2.631023406982422 1.8600184917449951 -1.8600184917449951 -2.6310243606567383 -3.4447240829467773 -3.4447247982025146 2.63102388381958" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.710630416870117 pbc="T T T" +Ce -1.08485293 -1.08485234 -2.63102317 0.00266208 0.00294721 -0.00117228 +Ce -0.06338814 -0.06338814 0.00000074 -0.00270264 -0.00148141 0.00275086 +Au -2.29648256 -2.29648256 0.00000074 0.00004055 -0.00146579 -0.00157859 +3 +Lattice="-1.726657509803772 1.726657509803772 -2.4419991970062256 1.7266569137573242 -1.7266569137573242 -2.441999912261963 -4.243965148925781 -4.2439656257629395 2.4419994354248047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.18746280670166 pbc="T T T" +Lu -1.60714388 -1.60714328 -2.44199872 0.00185660 -0.00080996 -0.00416189 +Lu -4.05147696 -4.05147648 -2.44199872 0.00164092 -0.00057836 0.00324894 +Au -2.82931018 -2.82931018 0.00000069 -0.00349747 0.00138834 0.00091296 +3 +Lattice="4.332637786865234 0.0 -0.0 -0.0 4.332637786865234 -0.0 -2.166318893432617 -2.166318893432617 8.642129898071289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.055710792541504 pbc="T T T" +Cs 0.00000000 0.00000000 6.68105459 -0.00077120 -0.00248828 0.22070457 +Cs 2.16631889 2.16631889 1.96107531 0.00104918 0.00115360 -0.22032917 +Au 2.16631889 2.16631889 8.64212990 -0.00027795 0.00133466 -0.00037539 +3 +Lattice="1.8537540435791016 -1.8537540435791016 1.8537540435791016 3.272172212600708 3.272172212600708 0.0 -3.272172212600708 -0.0 3.272172212600708" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.838172912597656 pbc="T T T" +Lu 1.70864213 1.56352973 1.70864213 -0.00293521 0.00255291 -0.00037440 +Au 1.54479539 1.72737646 4.81696749 -0.00192062 -0.00032405 0.00204905 +Au 0.45407078 -0.45407110 3.72624302 0.00485586 -0.00222885 -0.00167464 +2 +Lattice="3.117017984390259 -0.0 0.0 -0.0 3.117017984390259 0.0 0.0 0.0 3.117017984390259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.357134819030762 pbc="T T T" +Ru 1.55850899 1.55850899 1.55850899 -0.00207775 -0.00357920 0.00145448 +Au 0.00000000 0.00000000 0.00000000 0.00207774 0.00357919 -0.00145454 +2 +Lattice="3.2067668437957764 0.0 0.0 -0.0 3.2067668437957764 0.0 0.0 0.0 3.2067668437957764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.975942611694336 pbc="T T T" +Si 1.60338342 1.60338342 1.60338342 -0.00086515 -0.00030777 0.00132543 +Au 0.00000000 0.00000000 0.00000000 0.00086515 0.00030775 -0.00132542 +3 +Lattice="3.276190996170044 0.0 0.0 0.0 3.276190996170044 0.0 -1.638095498085022 -1.638095498085022 4.305335521697998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.80816650390625 pbc="T T T" +Pd 0.00000000 0.00000000 2.85680199 -0.00127775 0.00131721 0.01101097 +Pd 1.63809550 1.63809550 1.44853354 -0.00157279 -0.00029448 -0.01329841 +Au 0.00000000 0.00000000 0.00000000 0.00285053 -0.00102274 0.00228744 +3 +Lattice="-1.75119149684906 1.75119149684906 -2.477234363555908 1.7511909008026123 -1.7511909008026123 -2.4772353172302246 -4.499306678771973 -4.499307632446289 2.4772348403930664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.993171691894531 pbc="T T T" +Bi -3.24449968 -3.24449968 0.00000000 0.15163039 0.15299699 -0.00089537 +Bi -1.25480771 -1.25480723 -2.47723484 -0.15059939 -0.15446232 0.00210427 +Au 0.00000000 0.00000000 0.00000000 -0.00103098 0.00146534 -0.00120891 +3 +Lattice="-1.5481401681900024 1.5481401681900024 -1.4806019067764282 1.5481401681900024 -1.5481401681900024 -1.4806019067764282 -4.424015045166016 -4.424015045166016 1.4806019067764282" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.37278175354004 pbc="T T T" +Cr -1.32225406 -1.32225406 -1.48060298 0.13144603 0.13184768 -0.00048128 +Cr -0.15241712 -0.15241712 -0.00000106 -0.12905501 -0.13241164 -0.00237317 +Au -2.94934320 -2.94934320 -0.00000106 -0.00239103 0.00056390 0.00285450 +3 +Lattice="3.71614933013916 -0.0 0.0 -0.0 3.71614933013916 -0.0 -1.85807466506958 -1.85807466506958 4.99467658996582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.25936508178711 pbc="T T T" +Sr 1.85807467 1.85807467 1.66489267 -0.00082311 -0.00076428 0.00430525 +Au 1.85807467 1.85807467 4.79705954 0.00026430 -0.00152929 -0.00882322 +Au 0.00000000 0.00000000 3.52740264 0.00055880 0.00229359 0.00451797 +2 +Lattice="-1.3439205884933472 1.3439205884933472 -1.900591254234314 1.3439209461212158 -1.3439209461212158 -1.9005906581878662 -2.987947940826416 -2.987947940826416 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.12216567993164 pbc="T T T" +Tc 0.00000000 0.00000000 0.00000000 0.00334189 0.00178074 -0.00148692 +Au -1.49397373 -1.49397421 -1.90059102 -0.00334189 -0.00178071 0.00148690 +3 +Lattice="-1.8861467838287354 1.8861467838287354 -2.6671533584594727 1.8861461877822876 -1.8861461877822876 -2.66715407371521 -4.195152759552002 -4.19515323638916 2.667153835296631" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.940621376037598 pbc="T T T" +Rb -2.30900693 -6.08129978 -0.00000041 0.00186885 0.00295740 -0.00005234 +Au -2.22535682 -2.22535682 0.00000000 -0.00314049 -0.00173234 0.00091952 +Au -1.96979725 -1.96979678 -2.66715384 0.00127167 -0.00122503 -0.00086716 +3 +Lattice="2.8199362754821777 0.0 -0.0 0.0 2.8199362754821777 0.0 -1.4099681377410889 -1.4099681377410889 9.82046127319336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.252033710479736 pbc="T T T" +Ar 1.40996814 1.40996814 3.27348661 0.00099568 0.00100563 -0.00082342 +Au 1.40996814 1.40996814 9.22104073 0.00009055 -0.00045347 0.01766813 +Au 0.00000000 0.00000000 7.14639378 -0.00108621 -0.00055215 -0.01684466 +2 +Lattice="3.525059461593628 -0.0 0.0 0.0 3.525059461593628 0.0 -0.0 0.0 3.525059461593628" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.560810089111328 pbc="T T T" +Te 1.76252973 1.76252973 1.76252973 -0.00124370 0.00172773 0.00031753 +Au 0.00000000 0.00000000 0.00000000 0.00124368 -0.00172774 -0.00031754 +2 +Lattice="4.1520490646362305 -0.0 0.0 -0.0 4.1520490646362305 0.0 0.0 0.0 4.1520490646362305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.128879070281982 pbc="T T T" +Cs 2.07602453 2.07602453 2.07602453 0.00126372 0.00057299 -0.00062243 +Au 0.00000000 0.00000000 0.00000000 -0.00126371 -0.00057299 0.00062243 +3 +Lattice="-1.5031366348266602 1.5031366348266602 -2.128006935119629 1.503136157989502 -1.503136157989502 -2.128007411956787 -4.150665760040283 -4.150666236877441 2.128007173538208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.38188362121582 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 -0.00148160 -0.00012479 -0.00045394 +Au -2.76640606 -2.76640606 0.00000000 0.00195878 -0.00001331 0.00119611 +Au -1.38426018 -1.38425982 -2.12800717 -0.00047721 0.00013810 -0.00074220 +3 +Lattice="1.5218420028686523 -1.5218420028686523 1.5218420028686523 3.2555530071258545 3.2555530071258545 -0.0 -3.2555530071258545 0.0 3.2555530071258545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.039844512939453 pbc="T T T" +Re 1.59246552 1.66308784 1.59246516 0.00067394 0.00304961 -0.00080134 +Au 1.26820207 -1.26820183 1.26820183 -0.00227450 -0.00025015 0.00035802 +Au 0.18301778 -0.18301751 3.43857074 0.00160056 -0.00279948 0.00044332 +3 +Lattice="3.4465830326080322 -3.4465813636779785 3.446582794189453 2.308454990386963 2.3084545135498047 6.739999776073091e-07 -2.3084542751312256 7.500000265281415e-08 2.3084542751312256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.283953666687012 pbc="T T T" +Au 5.74836159 -1.13144600 3.43990445 -0.03334413 0.03544603 -0.03599453 +Au 1.53492033 -1.53491330 3.84337163 0.03459137 -0.03593607 0.03646781 +Cl 1.91834939 0.39011103 1.91834652 -0.00124724 0.00049004 -0.00047325 +3 +Lattice="1.535907506942749 -1.535907506942749 1.535907506942749 3.2008934020996094 3.2008934020996094 -0.0 -3.2008934020996094 -0.0 3.2008934020996094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.447114944458008 pbc="T T T" +Au 3.30284977 3.09893513 0.10195721 -0.00271602 0.00445491 -0.00099363 +Au -0.14498378 0.14498191 3.05591035 0.00138123 -0.00475751 0.00409538 +He 1.57893300 1.62195849 1.57893384 0.00133480 0.00030259 -0.00310173 +3 +Lattice="3.6850316524505615 0.0 0.0 -0.0 3.6850316524505615 -0.0 -1.8425158262252808 -1.8425158262252808 4.559751987457275" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.414093017578125 pbc="T T T" +Eu 1.84251583 1.84251583 1.51991713 -0.00107114 0.00090103 0.00045070 +Au 1.84251583 1.84251583 4.53899336 0.00200408 -0.00195316 0.00104171 +Au 0.00000000 0.00000000 3.06059313 -0.00093295 0.00105212 -0.00149242 +3 +Lattice="-1.5878690481185913 1.5878690481185913 -2.2516138553619385 1.5878684520721436 -1.5878684520721436 -2.251614570617676 -3.9904325008392334 -3.9904329776763916 2.2516143321990967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.634494781494141 pbc="T T T" +Cd -1.38995016 -1.38994968 -2.25161362 0.00010841 0.00114881 -0.00061920 +Cd -3.93062568 -3.93062520 -2.25161362 -0.00119287 -0.00241193 -0.00018320 +Au -2.66028762 -2.66028762 0.00000064 0.00108445 0.00126312 0.00080239 +2 +Lattice="-1.78374445438385 1.78374445438385 -2.522594928741455 1.7837438583374023 -1.7837438583374023 -2.5225956439971924 -2.522595167160034 -2.522595167160034 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.502449989318848 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 0.00028798 -0.00106927 -0.00120786 +Au -1.26129782 -1.26129735 -2.52259517 -0.00028797 0.00106927 0.00120783 +3 +Lattice="3.677117109298706 0.0 0.0 0.0 3.677117109298706 0.0 -1.838558554649353 -1.838558554649353 4.5374226570129395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.8025484085083 pbc="T T T" +Ca 1.83855855 1.83855855 1.51247394 0.00041461 0.00077248 0.00041653 +Au 1.83855855 1.83855855 4.50199318 -0.00103130 0.00084911 -0.00194597 +Au 0.00000000 0.00000000 3.06037736 0.00061669 -0.00162159 0.00152943 +3 +Lattice="1.5730667114257812 -1.5730667114257812 1.5730667114257812 3.0722737312316895 3.0722737312316895 0.0 -3.0722737312316895 -0.0 3.0722737312316895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.193437576293945 pbc="T T T" +Co 1.54844761 1.52382731 1.54844725 -0.00349148 -0.00132708 0.00026664 +Au 0.05860618 -0.05860509 0.05860590 -0.01219349 0.01244166 -0.01064679 +Au -0.03398485 0.03398594 3.03828859 0.01568493 -0.01111454 0.01038018 +2 +Lattice="3.4200439453125 0.0 -0.0 0.0 3.4200439453125 0.0 0.0 -0.0 3.4200439453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.958675384521484 pbc="T T T" +In 1.71002197 1.71002197 1.71002197 -0.00100733 -0.00082016 -0.00046405 +Au 0.00000000 0.00000000 0.00000000 0.00100734 0.00082016 0.00046404 +2 +Lattice="-1.556861400604248 1.556861400604248 -2.2017362117767334 1.5568618774414062 -1.5568618774414062 -2.201735496520996 -2.333343267440796 -2.333343267440796 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.495203018188477 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 -0.00053691 -0.00017442 0.00023819 +Au -1.16667140 -1.16667187 -2.20173573 0.00053690 0.00017441 -0.00023819 +3 +Lattice="1.5715789794921875 -1.5715789794921875 1.5715789794921875 3.183562755584717 3.183562755584717 0.0 -3.183562755584717 -0.0 3.183562755584717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.250106811523438 pbc="T T T" +Pt -0.27747443 0.27747443 2.90608788 -0.00054974 0.00307001 0.00001267 +Pt 1.84490073 1.33866203 1.84490037 -0.00042946 -0.00392377 -0.00182159 +Au -0.00207615 0.00207615 -0.00207643 0.00097919 0.00085375 0.00180893 +2 +Lattice="-1.7739794254302979 1.7739794254302979 -2.508784294128418 1.7739789485931396 -1.7739789485931396 -2.5087850093841553 -2.508784532546997 -2.508784532546997 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.480598449707031 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 -0.00097574 -0.00056475 0.00047403 +Au -1.25439250 -1.25439203 -2.50878477 0.00097573 0.00056474 -0.00047403 +3 +Lattice="3.264044761657715 -0.0 -0.0 0.0 3.264044761657715 -0.0 -1.6320223808288574 -1.6320223808288574 4.197898864746094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.645601272583008 pbc="T T T" +Mn 1.63202238 1.63202238 1.39929998 -0.00320860 -0.00256205 -0.00066051 +Au 0.00000000 0.00000000 0.04863056 0.00091419 0.00146049 -0.00520326 +Au 0.00000000 0.00000000 2.74996948 0.00229442 0.00110159 0.00586379 +3 +Lattice="4.367403030395508 -4.367403030395508 4.367403030395508 3.3208982944488525 3.3208982944488525 0.0 -3.3208982944488525 -0.0 3.3208982944488525" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.1291279792785645 pbc="T T T" +K 2.24267936 -2.24267936 5.56357527 -0.01171525 0.01301962 -0.01649890 +K 2.12472510 1.19617307 2.12472272 0.01372464 -0.01451697 0.01582430 +Au 0.00000079 -0.00000079 -0.00000158 -0.00200939 0.00149735 0.00067460 +3 +Lattice="3.4455373287200928 0.0 -0.0 0.0 3.4455373287200928 -0.0 -1.7227686643600464 -1.7227686643600464 4.6319074630737305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.68383502960205 pbc="T T T" +Mg 0.00000000 0.00000000 3.19807172 0.00002343 -0.00037478 0.00435214 +Mg 1.72276866 1.72276866 1.43383551 -0.00045447 -0.00031700 -0.00412701 +Au 0.00000000 0.00000000 0.00000000 0.00043104 0.00069179 -0.00022514 +3 +Lattice="2.6073265075683594 -2.6073265075683594 2.6073265075683594 2.952901601791382 2.952901601791382 0.0 -2.952901601791382 -0.0 2.952901601791382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.857023239135742 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00153018 -0.00197440 0.00118470 +Au 0.68960065 -0.68960065 3.64250207 0.00149274 -0.00809494 0.00759774 +Au 1.91772580 1.03517568 1.91772580 -0.00302292 0.01006934 -0.00878247 +3 +Lattice="-1.8380589485168457 1.8380589485168457 -2.5994222164154053 1.8380584716796875 -1.8380584716796875 -2.5994229316711426 -3.2189624309539795 -3.2189629077911377 2.5994226932525635" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.168445587158203 pbc="T T T" +Gd 0.00000000 0.00000000 0.00000000 0.00096918 0.00070742 -0.00337728 +Au -2.12814188 -2.12814188 0.00000000 -0.01981235 -0.02147573 0.00124362 +Au -1.09082127 -1.09082067 -2.59942269 0.01884317 0.02076831 0.00213367 +3 +Lattice="1.9931042194366455 -1.9931042194366455 1.9931042194366455 3.138685941696167 3.138685941696167 -0.0 -3.138685941696167 -0.0 3.138685941696167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.045087814331055 pbc="T T T" +Tb -0.04960479 0.04960479 3.08908129 -0.00068032 -0.00355519 0.00059178 +Tb 2.04270911 1.09597695 2.04270911 0.00177280 -0.00008517 0.00020672 +Au 0.00000000 0.00000000 0.00000000 -0.00109248 0.00364035 -0.00079851 +3 +Lattice="1.8494240045547485 -1.8494240045547485 1.8494240045547485 2.8089163303375244 2.8089163303375244 -0.0 -2.8089163303375244 -0.0 2.8089163303375244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.990859985351562 pbc="T T T" +Be 1.55278027 1.25613582 1.55278027 -0.00093938 0.00321785 -0.00108011 +Au 2.96163988 2.65619254 0.15272354 -0.02616520 0.02680703 -0.02610132 +Au 0.14392054 -0.14392088 2.95283699 0.02710459 -0.03002489 0.02718141 +3 +Lattice="1.6833107471466064 -1.6833107471466064 1.6833107471466064 3.2771472930908203 3.2771472930908203 0.0 -3.2771472930908203 0.0 3.2771472930908203" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.229856491088867 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00050403 0.00256711 0.00231116 +Au 0.03801759 -0.03801759 3.31516480 0.00607735 -0.01107017 0.00802815 +Au 1.64529324 1.63185406 1.64529324 -0.00658139 0.00850306 -0.01033932 +3 +Lattice="1.5471957921981812 -1.5471957921981812 1.5471957921981812 3.234865427017212 3.234865427017212 0.0 -3.234865427017212 0.0 3.234865427017212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.635923385620117 pbc="T T T" +Si -1.07828844 1.07828844 2.15657687 -0.00260469 -0.00452106 -0.00283981 +Si 2.62548423 0.60938108 2.62548423 0.00052330 0.00052875 0.00106438 +Au 1.54719579 -1.54719579 1.54719579 0.00208135 0.00399231 0.00177544 +3 +Lattice="2.921203136444092 0.0 0.0 -0.0 2.921203136444092 -0.0 -1.460601568222046 -1.460601568222046 10.711684226989746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.113199234008789 pbc="T T T" +Ar 0.00000000 0.00000000 7.11610365 0.00010974 -0.00004127 0.00522358 +Ar 1.46060157 1.46060157 3.59558105 0.00068887 0.00086689 -0.00424100 +Au 0.00000000 0.00000000 0.00000000 -0.00079858 -0.00082564 -0.00098258 +3 +Lattice="1.7898770570755005 -1.7898770570755005 1.7898770570755005 3.3553991317749023 3.3553991317749023 -0.0 -3.3553991317749023 0.0 3.3553991317749023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.27289867401123 pbc="T T T" +Pm 1.71509290 1.64030778 1.71509290 -0.00002938 -0.00076345 0.00275101 +Au 1.49156499 -1.49156356 1.49156499 -0.00131217 0.00078543 -0.00135576 +Au 0.37309861 -0.37309715 3.72849774 0.00134154 -0.00002198 -0.00139525 +2 +Lattice="-1.9612752199172974 1.9612752199172974 -2.7736616134643555 1.9612746238708496 -1.9612746238708496 -2.773662567138672 -2.773662805557251 -2.773662805557251 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3336687088012695 pbc="T T T" +Ba 0.00000000 0.00000000 0.00000000 -0.00091443 -0.00018070 -0.00175968 +Au -1.38683176 -1.38683116 -2.77366209 0.00091443 0.00018070 0.00175968 +3 +Lattice="2.67521595954895 0.0 -0.0 -0.0 2.67521595954895 0.0 -1.337607979774475 -1.337607979774475 5.3340229988098145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.96477699279785 pbc="T T T" +Mn 0.00000000 0.00000000 3.28689384 -0.00165854 0.00019745 -0.00714655 +Mn 1.33760798 1.33760798 2.04712915 -0.00004373 -0.00026615 0.00784108 +Au 0.00000000 0.00000000 0.00000000 0.00170229 0.00006872 -0.00069452 +2 +Lattice="3.751002311706543 -0.0 -0.0 -0.0 3.751002311706543 0.0 -0.0 0.0 3.751002311706543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.0616302490234375 pbc="T T T" +Sr 1.87550116 1.87550116 1.87550116 0.00015219 -0.00067210 0.00075353 +Au 0.00000000 0.00000000 0.00000000 -0.00015218 0.00067211 -0.00075352 +3 +Lattice="3.058457136154175 0.0 0.0 -0.0 3.058457136154175 -0.0 -1.5292285680770874 -1.5292285680770874 4.248298168182373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.836668014526367 pbc="T T T" +Cu 0.00000000 0.00000000 2.73821545 -0.00098706 -0.00017487 0.00465508 +Cu 1.52922857 1.52922857 1.51008296 0.00135519 0.00022180 -0.00699536 +Au 0.00000000 0.00000000 0.00000000 -0.00036813 -0.00004693 0.00234028 +3 +Lattice="-2.1563823223114014 2.1563823223114014 -1.3219881057739258 2.1563823223114014 -2.1563823223114014 -1.3219881057739258 -3.383408546447754 -3.383408546447754 1.3219881057739258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.833114624023438 pbc="T T T" +H -1.41704583 -1.41704583 -1.32198930 0.00500232 0.00596219 0.00085642 +H -3.09416604 -3.09416604 -1.32198930 -0.00404367 -0.00537145 -0.00265642 +Au -2.25560594 -2.25560594 -0.00000126 -0.00095872 -0.00059070 0.00179997 +3 +Lattice="-1.663033127784729 1.663033127784729 -2.348158597946167 1.6630325317382812 -1.6630325317382812 -2.3481593132019043 -3.0910587310791016 -3.091059446334839 2.348158836364746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.883223533630371 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 0.00039222 0.00052099 -0.00038465 +Au -2.12219977 -2.12219977 0.00000000 0.00794449 0.00779257 0.00011171 +Au -0.96885961 -0.96885908 -2.34815884 -0.00833669 -0.00831356 0.00027295 +2 +Lattice="3.1247642040252686 -0.0 0.0 -0.0 3.1247642040252686 -0.0 0.0 -0.0 3.1247642040252686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.9591288566589355 pbc="T T T" +Zn 1.56238210 1.56238210 1.56238210 -0.00045988 -0.00036877 0.00037598 +Au 0.00000000 0.00000000 0.00000000 0.00045988 0.00036878 -0.00037599 +3 +Lattice="-1.875635027885437 1.875635027885437 -2.6526520252227783 1.8756344318389893 -1.8756344318389893 -2.6526529788970947 -4.028477191925049 -4.028477668762207 2.6526525020599365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.104811668395996 pbc="T T T" +K 0.00000000 0.00000000 0.00000000 -0.00052395 0.00099058 0.00259186 +Au -2.15682197 -2.15682197 0.00000000 -0.00721553 -0.00705826 -0.00087446 +Au -1.87165582 -1.87165523 -2.65265250 0.00773949 0.00606766 -0.00171741 +3 +Lattice="-1.4081910848617554 1.4081910848617554 -1.9922816753387451 1.4081906080245972 -1.4081906080245972 -1.9922823905944824 -4.814531326293945 -4.8145318031311035 1.9922820329666138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.544929504394531 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 0.00053104 -0.00081472 0.00038247 +Au -3.18324852 -3.18324852 0.00000000 -0.01347417 -0.01345183 0.00176403 +Au -1.63128340 -1.63128304 -1.99228203 0.01294312 0.01426655 -0.00214652 +2 +Lattice="3.532421827316284 -0.0 0.0 -0.0 3.532421827316284 -0.0 0.0 -0.0 3.532421827316284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.364230155944824 pbc="T T T" +Dy 1.76621091 1.76621091 1.76621091 -0.00103564 0.00089528 0.00003963 +Au 0.00000000 0.00000000 0.00000000 0.00103563 -0.00089528 -0.00003963 +3 +Lattice="3.409468650817871 -0.0 -0.0 -0.0 3.409468650817871 -0.0 -1.7047343254089355 -1.7047343254089355 4.370385646820068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.124828338623047 pbc="T T T" +Ag 1.70473433 1.70473433 1.45679522 0.00015560 0.00095012 -0.00269933 +Au 1.70473433 1.70473433 4.37232208 0.00030958 -0.00124100 -0.01215703 +Au 0.00000000 0.00000000 2.91165376 -0.00046517 0.00029089 0.01485637 +3 +Lattice="3.318845748901367 0.0 0.0 -0.0 3.318845748901367 0.0 -1.6594228744506836 -1.6594228744506836 6.632301330566406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.387080669403076 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00021702 0.00033189 0.00072227 +Br 0.00000000 0.00000000 4.89702845 -0.00253257 -0.00537251 -0.00737059 +Br 1.65942287 1.65942287 1.73527288 0.00274958 0.00504062 0.00664833 +2 +Lattice="-1.8052446842193604 1.8052446842193604 -2.5529909133911133 1.8052440881729126 -1.8052440881729126 -2.5529916286468506 -2.5529630184173584 -2.5529630184173584 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.913229942321777 pbc="T T T" +Ce 0.00000000 0.00000000 0.00000000 0.00301972 0.00005289 0.00003799 +Au -1.27648175 -1.27648115 -2.55299139 -0.00301972 -0.00005288 -0.00003798 +3 +Lattice="1.6582400798797607 -1.6582400798797607 1.6582400798797607 3.1761929988861084 3.1761929988861084 -0.0 -3.1761929988861084 0.0 3.1761929988861084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.349360466003418 pbc="T T T" +Ga 1.61147845 1.56471610 1.61147845 -0.00221206 -0.00375093 -0.00337891 +Au 0.13833795 -0.13833655 0.13833795 0.00449329 -0.00042991 0.00651176 +Au -0.09157413 0.09157554 3.08461905 -0.00228124 0.00418086 -0.00313284 +3 +Lattice="-1.371456265449524 1.371456265449524 -1.9394760131835938 1.3714557886123657 -1.3714557886123657 -1.9394766092300415 -3.539398193359375 -3.539398670196533 1.9394763708114624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.804499626159668 pbc="T T T" +Ni -1.08189571 -1.08189523 -1.93947577 0.00046370 0.00186827 0.00001536 +Ni -0.09790326 -0.09790326 0.00000055 -0.00080570 -0.00094273 0.00142736 +Au -2.35959864 -2.35959864 0.00000055 0.00034198 -0.00092549 -0.00144276 +2 +Lattice="3.456244468688965 -0.0 0.0 -0.0 3.456244468688965 -0.0 0.0 -0.0 3.456244468688965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.514993667602539 pbc="T T T" +Lu 1.72812223 1.72812223 1.72812223 0.00035526 -0.00123073 0.00064696 +Au 0.00000000 0.00000000 0.00000000 -0.00035525 0.00123074 -0.00064696 +3 +Lattice="2.812776565551758 0.0 0.0 0.0 2.812776565551758 -0.0 -1.406388282775879 -1.406388282775879 5.729293346405029" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.41549301147461 pbc="T T T" +Cu 1.40638828 1.40638828 1.90976465 0.00164742 -0.00213400 -0.00018613 +Au 0.00000000 0.00000000 0.12879333 -0.00062730 0.00124832 -0.00603824 +Au 0.00000000 0.00000000 3.69073582 -0.00102012 0.00088569 0.00622436 +3 +Lattice="1.8697421550750732 -1.8697421550750732 1.8697421550750732 3.35001540184021 3.35001540184021 -0.0 -3.35001540184021 -0.0 3.35001540184021" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.042413711547852 pbc="T T T" +Ce 1.73991919 1.61009526 1.73991919 -0.00080847 0.00073232 0.00191793 +Au 1.55811393 -1.55811489 1.55811393 0.00026319 -0.00082964 0.00018025 +Au 0.44145119 -0.44145221 3.79146671 0.00054527 0.00009733 -0.00209817 +3 +Lattice="1.615989089012146 -1.615989089012146 1.615989089012146 3.29252028465271 3.29252028465271 0.0 -3.29252028465271 0.0 3.29252028465271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.393865585327148 pbc="T T T" +Ge 1.63617051 1.65635097 1.63617051 -0.00078817 -0.00202524 0.00128654 +Au 0.20420133 -0.20420021 0.20420133 -0.00390996 0.00501199 -0.00432866 +Au -0.22438073 0.22438183 3.06813955 0.00469812 -0.00298675 0.00304211 +3 +Lattice="1.5809558629989624 -1.5809558629989624 1.5809558629989624 3.1031415462493896 3.1031415462493896 0.0 -3.1031415462493896 -0.0 3.1031415462493896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.237884521484375 pbc="T T T" +Os -0.24390224 0.24390224 2.85923934 0.00676335 -0.00402770 0.00592019 +Os 1.82485890 1.27828264 1.82485890 -0.00470798 0.00261209 -0.00397452 +Au -3.10314131 -0.00000037 3.10314202 -0.00205538 0.00141557 -0.00194573 +3 +Lattice="-1.644559621810913 1.644559621810913 -2.286360740661621 1.6445591449737549 -1.6445591449737549 -2.2863614559173584 -4.3987016677856445 -4.398702144622803 2.2863612174987793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.896474838256836 pbc="T T T" +In -1.61455905 -1.61455858 -2.28636050 0.00859202 0.00805477 -0.00198660 +In -4.25037718 -4.25037670 -2.28636050 -0.00669397 -0.00813600 0.00198249 +Au -2.93246794 -2.93246794 0.00000065 -0.00189804 0.00008122 0.00000412 +3 +Lattice="2.203718900680542 -2.203718900680542 2.203718900680542 3.3311634063720703 3.3311634063720703 -0.0 -3.3311634063720703 -0.0 3.3311634063720703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.629546165466309 pbc="T T T" +Sr 1.84496081 1.48620152 1.84496081 -0.00018612 -0.00052077 -0.00134626 +Au 1.83643246 -1.83643365 1.83643246 0.00156659 0.00093599 0.00051542 +Au 0.72604471 -0.72604585 4.05720806 -0.00138048 -0.00041521 0.00083083 +3 +Lattice="-1.9189358949661255 1.9189358949661255 -2.7125654220581055 1.9189352989196777 -1.9189352989196777 -2.712566375732422 -4.938676834106445 -4.938677787780762 2.7125658988952637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.98595142364502 pbc="T T T" +Sr -2.03721142 -2.03721094 -2.71256518 0.09519628 0.09631284 -0.00049488 +Sr -4.54769230 -4.54769182 -2.71256518 -0.09564815 -0.09894851 -0.00027489 +Au -3.29245162 -3.29245162 0.00000077 0.00045185 0.00263571 0.00076976 +2 +Lattice="-2.6065902709960938 2.6065902709960938 -1.9826902151107788 2.6065902709960938 -2.6065902709960938 -1.9826902151107788 -2.7967848777770996 -2.7967848777770996 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.235610008239746 pbc="T T T" +Au -1.39839196 -1.39839196 -1.98268902 0.00351357 0.00548056 0.00285226 +I 0.00000041 0.00000041 0.00000122 -0.00351357 -0.00548056 -0.00285225 +2 +Lattice="-1.7596837282180786 1.7596837282180786 -2.4886457920074463 1.7596831321716309 -1.7596831321716309 -2.4886467456817627 -2.4886953830718994 -2.4886953830718994 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.088953018188477 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 0.00252153 0.00223670 0.00021278 +Au -1.24434793 -1.24434745 -2.48864627 -0.00252150 -0.00223670 -0.00021277 +3 +Lattice="-1.4305009841918945 1.4305009841918945 -2.021714925765991 1.4305005073547363 -1.4305005073547363 -2.0217156410217285 -4.166284561157227 -4.166285037994385 2.0217154026031494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.474555015563965 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 0.00051249 -0.00018368 -0.00038611 +Au -2.80654860 -2.80654860 0.00000000 -0.00410867 -0.00422234 0.00151591 +Au -1.35973644 -1.35973597 -2.02171540 0.00359619 0.00440604 -0.00112982 +3 +Lattice="-1.394763469696045 1.394763469696045 -1.973764419555664 1.3947629928588867 -1.3947629928588867 -1.9737650156021118 -4.293253421783447 -4.2932538986206055 1.9737647771835327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.476253509521484 pbc="T T T" +Rh 0.00000000 0.00000000 0.00000000 0.00119239 -0.00197443 -0.00118931 +Au -2.90197206 -2.90197206 0.00000000 -0.01568112 -0.01414867 0.00173364 +Au -1.39128160 -1.39128125 -1.97376478 0.01448882 0.01612315 -0.00054430 +3 +Lattice="3.5836284160614014 0.0 -0.0 0.0 3.5836284160614014 0.0 -1.7918142080307007 -1.7918142080307007 4.865486145019531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.85312271118164 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 -0.00066216 -0.00043643 -0.00364573 +Au 0.00000000 0.00000000 3.09608030 0.00026616 -0.00219743 0.00688051 +Au 1.79181421 1.79181421 1.76940572 0.00039600 0.00263385 -0.00323481 +3 +Lattice="-1.50826895236969 1.50826895236969 -2.1313347816467285 1.5082684755325317 -1.5082684755325317 -2.1313352584838867 -4.210520267486572 -4.2105207443237305 2.1313350200653076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.117535591125488 pbc="T T T" +Ge -1.49234307 -1.49234259 -2.13133430 -0.00102702 0.00087558 -0.00195202 +Ge -4.12168312 -4.12168264 -2.13133430 0.00079083 -0.00108707 0.00143506 +Au -2.80701280 -2.80701280 0.00000060 0.00023619 0.00021147 0.00051695 +3 +Lattice="-1.6532713174819946 1.6532713174819946 -2.331610679626465 1.6532708406448364 -1.6532708406448364 -2.331611394882202 -2.9051005840301514 -2.9051010608673096 2.331610918045044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.628322124481201 pbc="T T T" +Zn -0.95587981 -0.95587927 -2.33161020 0.00046888 0.00024860 -0.00004361 +Zn -0.01248841 -0.01248841 0.00000066 0.00057298 -0.00058666 0.00023337 +Au -1.93673444 -1.93673444 0.00000066 -0.00104188 0.00033807 -0.00018976 +3 +Lattice="3.0356030464172363 -0.0 0.0 0.0 3.0356030464172363 0.0 -1.5178015232086182 -1.5178015232086182 5.662608623504639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.652668952941895 pbc="T T T" +Ga 0.00000000 0.00000000 3.84865975 -0.00018308 -0.00006923 0.00711697 +Ga 1.51780152 1.51780152 1.81394923 -0.00121268 -0.00211306 -0.00807434 +Au 0.00000000 0.00000000 0.00000000 0.00139577 0.00218229 0.00095738 +3 +Lattice="3.6957221031188965 0.0 -0.0 0.0 3.6957221031188965 -0.0 -1.8478610515594482 -1.8478610515594482 4.5738043785095215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.113204002380371 pbc="T T T" +Pm 1.84786105 1.84786105 1.52460146 0.00126381 -0.00009156 -0.00022757 +Au 0.00000000 0.00000000 -0.02104736 0.00066853 -0.00196222 -0.00574451 +Au 0.00000000 0.00000000 3.07025027 -0.00193233 0.00205379 0.00597210 +2 +Lattice="-1.4408495426177979 1.4408495426177979 -2.0376641750335693 1.440850019454956 -1.440850019454956 -2.037663698196411 -3.204693555831909 -3.204693555831909 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.628788948059082 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 0.00069443 -0.00065864 0.00120436 +Au -1.60234654 -1.60234702 -2.03766394 -0.00069442 0.00065864 -0.00120440 +3 +Lattice="2.654188394546509 -2.654188394546509 2.654188394546509 2.294151544570923 2.294151544570923 0.0 -2.294151544570923 0.0 2.294151544570923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.971061706542969 pbc="T T T" +Au 0.10821074 -0.10821074 0.10821074 -0.00559311 0.00674353 -0.00222388 +Au 0.89653188 -0.89653188 3.19068336 0.00350488 -0.00493776 0.00094883 +N 1.64944708 0.64470440 1.64944708 0.00208827 -0.00180577 0.00127501 +3 +Lattice="-1.8352423906326294 1.8352423906326294 -2.5954201221466064 1.8352417945861816 -1.8352417945861816 -2.595421075820923 -3.199897289276123 -3.1998980045318604 2.5954205989837646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.782208442687988 pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 0.00239069 0.00218588 -0.00073292 +Au -2.12375402 -2.12375402 0.00000000 0.00393957 0.00400007 0.00122784 +Au -1.07614398 -1.07614338 -2.59542060 -0.00633024 -0.00618596 -0.00049491 +2 +Lattice="-1.543617844581604 1.543617844581604 -2.1830027103424072 1.5436183214187622 -1.5436183214187622 -2.18300199508667 -2.2643091678619385 -2.2643091678619385 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.9587507247924805 pbc="T T T" +Zn 0.00000000 0.00000000 0.00000000 -0.00001636 -0.00097841 -0.00002056 +Au -1.13215435 -1.13215482 -2.18300223 0.00001636 0.00097841 0.00002055 +2 +Lattice="3.4295706748962402 -0.0 0.0 -0.0 3.4295706748962402 -0.0 0.0 -0.0 3.4295706748962402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.499539852142334 pbc="T T T" +Na 1.71478534 1.71478534 1.71478534 -0.00043417 -0.00011302 0.00064763 +Au 0.00000000 0.00000000 0.00000000 0.00043419 0.00011302 -0.00064761 +2 +Lattice="-1.7714112997055054 1.7714112997055054 -2.505157232284546 1.7714108228683472 -1.7714108228683472 -2.5051581859588623 -2.5052363872528076 -2.5052363872528076 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.721494674682617 pbc="T T T" +Gd 0.00000000 0.00000000 0.00000000 0.00019621 -0.00024245 -0.00204543 +Au -1.25261855 -1.25261796 -2.50515771 -0.00019621 0.00024245 0.00204543 +3 +Lattice="-1.8887522220611572 1.8887522220611572 -2.6705660820007324 1.888751745223999 -1.888751745223999 -2.6705667972564697 -3.3754513263702393 -3.3754518032073975 2.6705663204193115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.980926513671875 pbc="T T T" +Ho -1.22235942 -1.22235882 -2.67056561 -0.00362990 -0.00069864 -0.00102722 +Ho -3.27824259 -3.27824187 -2.67056561 0.00111436 0.00148821 0.00130598 +Au -2.25030065 -2.25030065 0.00000076 0.00251555 -0.00078957 -0.00027876 +2 +Lattice="3.1251378059387207 0.0 -0.0 -0.0 3.1251378059387207 -0.0 0.0 -0.0 3.1251378059387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.211897850036621 pbc="T T T" +V 1.56256890 1.56256890 1.56256890 0.00078138 -0.00105834 0.00051755 +Au 0.00000000 0.00000000 0.00000000 -0.00078136 0.00105831 -0.00051759 +3 +Lattice="3.5235908031463623 -0.0 -0.0 -0.0 3.5235908031463623 -0.0 -1.7617954015731812 -1.7617954015731812 4.3288164138793945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.370559692382812 pbc="T T T" +Hf 1.76179540 1.76179540 1.44293821 -0.00034814 -0.00069124 -0.00064181 +Au 1.76179540 1.76179540 4.31869125 -0.00007584 -0.00152225 -0.00371309 +Au 0.00000000 0.00000000 2.89600158 0.00042398 0.00221349 0.00435489 +2 +Lattice="3.537169933319092 -0.0 0.0 -0.0 3.537169933319092 -0.0 0.0 -0.0 3.537169933319092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.499610900878906 pbc="T T T" +Tb 1.76858497 1.76858497 1.76858497 0.00299101 -0.00219005 -0.00014159 +Au 0.00000000 0.00000000 0.00000000 -0.00299101 0.00219004 0.00014159 +3 +Lattice="4.089264392852783 -4.089264392852783 4.089264392852783 3.157363176345825 3.157363176345825 -0.0 -3.157363176345825 0.0 3.157363176345825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.928746223449707 pbc="T T T" +Sr 2.07394791 -2.07394791 5.23131323 -0.02003845 0.02320140 -0.02521010 +Sr 2.01531529 1.14204776 2.01531744 0.02229285 -0.02687093 0.02523994 +Au -0.00000069 0.00000069 0.00000138 -0.00225440 0.00366953 -0.00002983 +3 +Lattice="3.1318514347076416 -0.0 -0.0 -0.0 3.1318514347076416 -0.0 -1.5659257173538208 -1.5659257173538208 5.387979030609131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.225049018859863 pbc="T T T" +P 0.00000000 0.00000000 2.32996559 0.00414617 0.00004942 0.00239966 +P 1.56592572 1.56592572 3.05801368 -0.00219540 -0.00276448 0.00368176 +Au 0.00000000 0.00000000 0.00000000 -0.00195078 0.00271507 -0.00608145 +3 +Lattice="3.699723482131958 0.0 -0.0 -0.0 3.699723482131958 0.0 -1.849861741065979 -1.849861741065979 4.307130336761475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.076019287109375 pbc="T T T" +Sb 1.84986174 1.84986174 1.43571031 -0.00191701 -0.00066283 -0.00137837 +Au 1.84986174 1.84986174 4.29209757 0.00061889 -0.00010306 0.01861471 +Au 0.00000000 0.00000000 2.88645315 0.00129812 0.00076589 -0.01723633 +3 +Lattice="1.5497301816940308 -1.5497301816940308 1.5497301816940308 3.107241153717041 3.107241153717041 0.0 -3.107241153717041 0.0 3.107241153717041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.826391220092773 pbc="T T T" +Fe 1.55232453 1.55491769 1.55232418 -0.00256723 -0.00030092 0.00031430 +Au 3.13377786 3.08070517 0.02653663 0.00026418 0.00159262 0.00162831 +Au -0.02912899 0.02913008 3.07811189 0.00230307 -0.00129164 -0.00194258 +3 +Lattice="1.5779930353164673 -1.5779930353164673 1.5779930353164673 3.4523088932037354 3.4523088932037354 -0.0 -3.4523088932037354 0.0 3.4523088932037354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.419054985046387 pbc="T T T" +As -1.15076983 1.15076983 2.30153942 0.00219012 0.00179964 0.00218129 +As 2.72876239 0.72354650 2.72876287 0.00269476 0.00369284 0.00230169 +Au -0.00000027 3.45230913 3.45230913 -0.00488486 -0.00549249 -0.00448298 +3 +Lattice="-1.45160973072052 1.45160973072052 -2.0515599250793457 1.4516092538833618 -1.4516092538833618 -2.051560640335083 -4.2698564529418945 -4.269856929779053 2.051560401916504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45988655090332 pbc="T T T" +Ta 0.00000000 0.00000000 0.00000000 0.00178818 0.00256649 -0.00021940 +Au -2.88571978 -2.88571978 0.00000000 -0.00266796 -0.00434782 0.00066061 +Au -1.38413739 -1.38413692 -2.05156040 0.00087978 0.00178134 -0.00044118 +2 +Lattice="-2.1218366622924805 2.1218366622924805 -1.5859992504119873 2.1218366622924805 -2.1218366622924805 -1.5859992504119873 -2.909364938735962 -2.909364938735962 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.457586765289307 pbc="T T T" +Au -1.45468175 -1.45468175 -1.58600080 -0.00139300 0.00325847 0.00375228 +Cl 2.12183738 -2.12183595 -1.58600080 0.00139300 -0.00325847 -0.00375226 +2 +Lattice="3.5295536518096924 0.0 -0.0 -0.0 3.5295536518096924 -0.0 -0.0 -0.0 3.5295536518096924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.223365783691406 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 -0.00001434 -0.00153341 -0.00059558 +Au 1.76477683 1.76477683 1.76477683 0.00001433 0.00153342 0.00059558 +3 +Lattice="2.3849809169769287 -2.3849809169769287 2.3849809169769287 3.379443645477295 3.379443645477295 -0.0 -3.379443645477295 -0.0 3.379443645477295" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.925213813781738 pbc="T T T" +Ba 1.92147589 1.45796943 1.92147589 0.00256447 -0.00223633 -0.00141210 +Au -1.39195848 -1.98748350 5.36692905 -0.00195697 0.00012355 -0.00079917 +Au 0.86100382 -0.86100221 4.24044752 -0.00060751 0.00211279 0.00221127 +3 +Lattice="2.6590778827667236 0.0 -0.0 0.0 2.6590778827667236 0.0 -1.3295389413833618 -1.3295389413833618 4.101801872253418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.25462818145752 pbc="T T T" +H 0.00000000 0.00000000 3.05039763 0.00294493 -0.00036947 0.00236896 +H 1.32953894 1.32953894 1.05140448 0.00020766 -0.00174278 -0.00394291 +Au 0.00000000 0.00000000 0.00000000 -0.00315258 0.00211225 0.00157392 +2 +Lattice="-1.6963862180709839 1.6963862180709839 -1.3849881887435913 1.6963862180709839 -1.6963862180709839 -1.3849881887435913 -3.416120767593384 -3.416120767593384 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.666789054870605 pbc="T T T" +Pt -5.11250639 -1.71973634 -1.38498867 0.00038987 -0.00139616 0.00035349 +Au -1.70805991 -1.70806205 -1.38498867 -0.00038987 0.00139616 -0.00035348 +3 +Lattice="-2.365751266479492 2.365751266479492 -1.5858019590377808 2.365751266479492 -2.365751266479492 -1.5858019590377808 -3.767660140991211 -3.767660140991211 1.5858019590377808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.915105819702148 pbc="T T T" +P -1.16135967 -1.16135967 -1.58580232 0.00718055 0.00495800 -0.00042716 +P -0.09452473 -0.09452473 -0.00000031 -0.00528388 -0.00406554 -0.00073618 +Au -2.51177239 -2.51177239 -0.00000031 -0.00189671 -0.00089245 0.00116337 +3 +Lattice="-1.6617180109024048 1.6617180109024048 -1.3545937538146973 1.6617180109024048 -1.6617180109024048 -1.3545937538146973 -7.543322563171387 -7.543322563171387 1.3545937538146973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.377131462097168 pbc="T T T" +Au -5.02888203 -5.02888203 0.00000000 0.00098399 -0.00169707 -0.00045925 +Ne -2.37116790 -2.37116790 -1.35459375 0.00243058 0.00383627 0.00017162 +Ne -0.14327410 -0.14327410 0.00000000 -0.00341457 -0.00213920 0.00028762 +3 +Lattice="1.873469352722168 -1.873469352722168 1.873469352722168 3.306659698486328 3.306659698486328 -0.0 -3.306659698486328 0.0 3.306659698486328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.499502182006836 pbc="T T T" +Er 1.72671044 1.57995057 1.72671044 -0.00010323 -0.00109204 0.00091890 +Au 1.56122541 -1.56122410 1.56122541 -0.00254130 -0.00014412 -0.00011259 +Au 0.45900515 -0.45900378 3.76566482 0.00264454 0.00123615 -0.00080627 +2 +Lattice="3.263524293899536 -0.0 0.0 -0.0 3.263524293899536 -0.0 0.0 -0.0 3.263524293899536" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.84525203704834 pbc="T T T" +Ta 1.63176215 1.63176215 1.63176215 0.00032869 -0.00288421 0.00188593 +Au 0.00000000 0.00000000 0.00000000 -0.00032874 0.00288424 -0.00188594 +3 +Lattice="2.7939016819000244 -2.7939016819000244 2.7939016819000244 3.2550482749938965 3.2550482749938965 -0.0 -3.2550482749938965 -0.0 3.2550482749938965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.031822204589844 pbc="T T T" +Rb 2.01631713 1.23873162 2.01631713 -0.00167103 0.00034107 0.00042362 +Au 2.32825208 -2.32825160 2.32825208 0.00074227 -0.00169378 -0.00258316 +Au 1.24323583 -1.24323535 4.49828386 0.00092876 0.00135271 0.00215954 +3 +Lattice="1.6873244047164917 -1.6873244047164917 1.6873244047164917 3.4248673915863037 3.4248673915863037 -0.0 -3.4248673915863037 -0.0 3.4248673915863037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.528526306152344 pbc="T T T" +Zr 0.04816817 -0.04816817 3.47303629 0.00211801 -0.00389314 0.00499549 +Zr 1.63915586 1.78571165 1.63915646 -0.00461872 0.00508681 -0.00356852 +Au -0.00000020 0.00000020 0.00000040 0.00250069 -0.00119365 -0.00142697 +3 +Lattice="3.3680882453918457 -0.0 0.0 0.0 3.3680882453918457 -0.0 -1.6840441226959229 -1.6840441226959229 4.286349296569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.431629180908203 pbc="T T T" +Pd 1.68404412 1.68404412 1.42878342 -0.00216194 0.00003692 0.00014694 +Au 0.00000000 0.00000000 0.01020593 0.00036655 -0.00066969 0.00014840 +Au 0.00000000 0.00000000 2.84736085 0.00179537 0.00063276 -0.00029533 +3 +Lattice="3.9489753246307373 -0.0 0.0 -0.0 3.9489753246307373 0.0 -1.9744876623153687 -1.9744876623153687 2.6168665885925293" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.691736221313477 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00557533 -0.01195386 -0.01189973 +C 0.00000000 0.00000000 1.98383331 0.00484433 -0.00129966 1.16810369 +C 1.97448766 1.97448766 0.63303339 -0.01041966 0.01325353 -1.15620410 +3 +Lattice="1.5456199645996094 -1.5456199645996094 1.5456199645996094 3.225846767425537 3.225846767425537 -0.0 -3.225846767425537 0.0 3.225846767425537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.043222427368164 pbc="T T T" +Ir 1.59048939 1.63535774 1.59048903 -0.00241711 -0.00079690 -0.00076830 +Au 1.50004303 -1.50004280 1.50004280 -0.00134976 0.00104043 -0.00363811 +Au 0.00070880 -0.00070853 3.22655535 0.00376685 -0.00024351 0.00440643 +3 +Lattice="3.9816715717315674 0.0 0.0 0.0 3.9816715717315674 -0.0 -1.9908357858657837 -1.9908357858657837 7.735901832580566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.345037460327148 pbc="T T T" +K 0.00000000 0.00000000 5.89008141 -0.00049993 0.00013501 0.00145355 +K 1.99083579 1.99083579 1.84582019 0.00091376 0.00054299 -0.00006469 +Au 0.00000000 0.00000000 0.00000000 -0.00041383 -0.00067800 -0.00138887 +3 +Lattice="1.8852109909057617 -1.8852109909057617 1.8852109909057617 3.299490213394165 3.299490213394165 -0.0 -3.299490213394165 0.0 3.299490213394165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.372509956359863 pbc="T T T" +Tm 1.72823441 1.57125723 1.72823441 0.00040887 -0.00049483 0.00211785 +Au 1.57101107 -1.57100976 1.57101107 -0.00119577 -0.00155163 -0.00300059 +Au 0.47117838 -0.47117701 3.77066875 0.00078689 0.00204643 0.00088274 +3 +Lattice="1.5109025239944458 -1.5109025239944458 1.5109025239944458 2.895796537399292 2.895796537399292 0.0 -2.895796537399292 0.0 2.895796537399292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.676443099975586 pbc="T T T" +Ni -0.20981412 0.20981412 2.68598318 -0.00021593 0.00088850 -0.00165865 +Ni 1.72071695 1.17507958 1.72071779 -0.00096925 -0.00009680 0.00173115 +Au 0.00000017 -0.00000017 0.00000096 0.00118518 -0.00079170 -0.00007251 +2 +Lattice="3.323178291320801 -0.0 -0.0 -0.0 3.323178291320801 0.0 0.0 0.0 3.323178291320801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3742389678955078 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00035006 -0.00034497 -0.00103348 +Ne 1.66158915 1.66158915 1.66158915 -0.00035007 0.00034497 0.00103349 +2 +Lattice="3.214613437652588 -0.0 -0.0 -0.0 3.214613437652588 -0.0 0.0 -0.0 3.214613437652588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.653141021728516 pbc="T T T" +Ti 1.60730672 1.60730672 1.60730672 0.00046790 0.00041735 0.00286251 +Au 0.00000000 0.00000000 0.00000000 -0.00046790 -0.00041734 -0.00286252 +3 +Lattice="-1.8560982942581177 1.8560982942581177 -2.626894235610962 1.85609769821167 -1.85609769821167 -2.6268951892852783 -3.5346744060516357 -3.534675121307373 2.62689471244812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.260449409484863 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 0.00543530 0.00215681 -0.00473686 +Au -2.21620226 -2.21620226 0.00000000 0.00321741 0.00503969 0.00328691 +Au -1.31847286 -1.31847227 -2.62689471 -0.00865270 -0.00719649 0.00144993 +3 +Lattice="1.6517592668533325 -1.6517592668533325 1.6517592668533325 3.2879810333251953 3.2879810333251953 0.0 -3.2879810333251953 0.0 3.2879810333251953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.307648658752441 pbc="T T T" +Cd 1.64658046 1.64140093 1.64658046 0.00160248 0.00236330 0.00003767 +Au 1.56118393 -1.56118369 1.56118393 -0.03615001 0.02928828 -0.03317536 +Au 0.09575518 -0.09575489 3.38373637 0.03454752 -0.03165158 0.03313768 +3 +Lattice="-4.089682102203369 4.089682102203369 -1.975509524345398 4.089682102203369 -4.089682102203369 -1.975509524345398 -4.909608840942383 -4.909608840942383 1.975509524345398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.34636116027832 pbc="T T T" +Au -3.27307415 -3.27307415 0.00000000 0.00529477 0.00669461 -0.00074190 +I -1.94492173 -1.94492173 -1.97550952 0.07568511 0.07773843 -0.00506497 +I -4.60122681 -4.60122681 -1.97550952 -0.08097988 -0.08443305 0.00580687 +3 +Lattice="3.8147060871124268 -3.8147060871124268 3.8147060871124268 2.943011999130249 2.943011999130249 -0.0 -2.943011999130249 0.0 2.943011999130249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.499812126159668 pbc="T T T" +Ca 1.88626528 -1.88626528 4.82927990 0.03046458 -0.03071709 0.02748272 +Ca 1.92843914 1.01457286 1.92844164 -0.03106518 0.02946947 -0.02947765 +Au -0.00000083 0.00000083 0.00000167 0.00060060 0.00124762 0.00199493 +2 +Lattice="-1.7569847106933594 1.7569847106933594 -2.484795331954956 1.7569842338562012 -1.7569842338562012 -2.4847960472106934 -2.484795331954956 -2.484795331954956 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.987922668457031 pbc="T T T" +Tm 0.00000000 0.00000000 0.00000000 0.00091401 -0.00040627 0.00008931 +Au -1.24239790 -1.24239731 -2.48479557 -0.00091400 0.00040627 -0.00008931 +2 +Lattice="-1.7660675048828125 1.7660675048828125 -2.49756121635437 1.7660669088363647 -1.7660669088363647 -2.4975621700286865 -2.4975101947784424 -2.4975101947784424 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.365174293518066 pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 -0.00119660 -0.00026418 -0.00162140 +Au -1.24875534 -1.24875474 -2.49756169 0.00119660 0.00026418 0.00162140 +2 +Lattice="4.018932342529297 -0.0 0.0 -0.0 4.018932342529297 -0.0 0.0 -0.0 4.018932342529297" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.0552144050598145 pbc="T T T" +Rb 2.00946617 2.00946617 2.00946617 0.00028458 -0.00005548 0.00177665 +Au 0.00000000 0.00000000 0.00000000 -0.00028461 0.00005547 -0.00177665 +2 +Lattice="-1.6453821659088135 1.6453821659088135 -1.3796995878219604 1.6453821659088135 -1.6453821659088135 -1.3796995878219604 -3.3832664489746094 -3.3832664489746094 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.370543479919434 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 -0.00144044 -0.00029931 -0.00021454 +Au -1.69163322 -1.69163322 -1.37969959 0.00144044 0.00029931 0.00021452 +2 +Lattice="3.7173426151275635 -0.0 -0.0 0.0 3.7173426151275635 0.0 -0.0 0.0 3.7173426151275635" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.435537338256836 pbc="T T T" +La 1.85867131 1.85867131 1.85867131 0.00043757 0.00052785 -0.00030810 +Au 0.00000000 0.00000000 0.00000000 -0.00043757 -0.00052785 0.00030810 +2 +Lattice="-1.6272536516189575 1.6272536516189575 -2.301283359527588 1.6272531747817993 -1.6272531747817993 -2.301284074783325 -2.301283359527588 -2.301283359527588 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.837696075439453 pbc="T T T" +Mg 0.00000000 0.00000000 0.00000000 0.00057354 0.00081844 -0.00070781 +Au -1.15064192 -1.15064144 -2.30128384 -0.00057355 -0.00081844 0.00070780 +3 +Lattice="1.5137163400650024 -1.5137163400650024 1.5137163400650024 3.264770030975342 3.264770030975342 -0.0 -3.264770030975342 -0.0 3.264770030975342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.292381286621094 pbc="T T T" +Os 1.59282875 1.67194057 1.59282875 0.00663694 0.00221197 -0.00262887 +Au 1.26143026 -1.26143098 1.26143026 -0.00466294 -0.00087012 0.00100886 +Au 0.17317355 -0.17317434 3.43794346 -0.00197405 -0.00134186 0.00162005 +3 +Lattice="-1.5789716243743896 1.5789716243743896 -1.7194405794143677 1.578971266746521 -1.578971266746521 -1.7194411754608154 -4.9709343910217285 -4.9709343910217285 1.7194408178329468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.846845626831055 pbc="T T T" +Au -3.27164435 -3.27164435 -0.00000000 -0.00606742 -0.00769858 -0.00049110 +Au -1.69929028 -1.69928992 -1.71944082 0.00826668 0.00881977 -0.00039754 +Se 0.00000000 0.00000000 0.00000000 -0.00219924 -0.00112121 0.00088865 +2 +Lattice="3.2368123531341553 0.0 -0.0 0.0 3.2368123531341553 0.0 -0.0 0.0 3.2368123531341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.325774192810059 pbc="T T T" +Ga 1.61840618 1.61840618 1.61840618 -0.00081085 -0.00198946 0.00008015 +Au 0.00000000 0.00000000 0.00000000 0.00081085 0.00198946 -0.00008015 +3 +Lattice="3.187702178955078 0.0 0.0 0.0 3.187702178955078 0.0 -1.593851089477539 -1.593851089477539 4.532077789306641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.799583435058594 pbc="T T T" +Li 1.59385109 1.59385109 1.51069236 -0.00237676 0.00208434 -0.00267007 +Au 0.00000000 0.00000000 0.10853488 0.00199297 0.00082674 -0.00377037 +Au 0.00000000 0.00000000 2.91284966 0.00038379 -0.00291111 0.00644045 +3 +Lattice="2.741833448410034 0.0 0.0 0.0 2.741833448410034 0.0 -1.370916724205017 -1.370916724205017 6.312537670135498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.969324111938477 pbc="T T T" +Tc 1.37091672 1.37091672 2.10417891 -0.00149588 -0.00011284 -0.00194159 +Au 0.00000000 0.00000000 0.07623817 -0.00037779 0.00085350 0.00663082 +Au 0.00000000 0.00000000 4.13211966 0.00187369 -0.00074067 -0.00468925 +2 +Lattice="-1.5057117938995361 1.5057117938995361 -2.1293985843658447 1.5057122707366943 -1.5057122707366943 -2.1293978691101074 -2.9186367988586426 -2.9186367988586426 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.371020317077637 pbc="T T T" +Hg -1.45931888 -1.45931935 -2.12939763 -0.00101904 -0.00094758 -0.00093421 +Au -0.00000065 -0.00000065 0.00000060 0.00101904 0.00094758 0.00093421 +3 +Lattice="-1.8670353889465332 1.8670353889465332 -1.593514323234558 1.8670353889465332 -1.8670353889465332 -1.593514323234558 -3.6170051097869873 -3.6170051097869873 1.593514323234558" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.126681327819824 pbc="T T T" +Au -2.52994108 -2.52994108 0.00000000 -0.00399280 -0.00360215 -0.00276946 +Au -1.08706379 -1.08706379 -1.59351432 0.00066239 0.00054526 0.00511040 +O 0.00000000 0.00000000 0.00000000 0.00333042 0.00305682 -0.00234093 +3 +Lattice="3.4394359588623047 -0.0 -0.0 -0.0 3.4394359588623047 -0.0 -1.7197179794311523 -1.7197179794311523 4.436094284057617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.423898696899414 pbc="T T T" +Nb 0.00000000 0.00000000 2.95150423 0.00045904 -0.00112043 0.00426322 +Nb 1.71971798 1.71971798 1.48459017 -0.00107621 0.00053842 -0.00335339 +Au 0.00000000 0.00000000 0.00000000 0.00061716 0.00058204 -0.00090984 +2 +Lattice="-1.7648810148239136 1.7648810148239136 -2.495918035507202 1.7648805379867554 -1.7648805379867554 -2.4959187507629395 -2.4959182739257812 -2.4959182739257812 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.22274112701416 pbc="T T T" +Tl -1.24795902 -1.24795842 -2.49591756 0.00015822 -0.00085530 -0.00001669 +Au 0.00000035 0.00000035 0.00000071 -0.00015822 0.00085531 0.00001671 +3 +Lattice="1.5773276090621948 -1.5773276090621948 1.5773276090621948 3.3054633140563965 3.3054633140563965 -0.0 -3.3054633140563965 0.0 3.3054633140563965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.192617416381836 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00380961 0.00892473 -0.00038452 +S -1.10182106 1.10182106 2.20364213 -0.00065429 -0.00819551 -0.00121322 +S 1.10182106 2.20364213 1.10182106 0.00446390 -0.00072924 0.00159773 +3 +Lattice="-1.7305196523666382 1.7305196523666382 -1.4169166088104248 1.7305196523666382 -1.7305196523666382 -1.4169166088104248 -7.294341564178467 -7.294341564178467 1.4169166088104248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.491635799407959 pbc="T T T" +Ar 0.00000000 0.00000000 0.00000000 -0.00066625 -0.00026011 -0.00023485 +Au -4.56560373 -4.56560373 0.00000000 -0.00451726 -0.00462292 0.00007927 +Au -2.72873783 -2.72873783 -1.41691661 0.00518352 0.00488304 0.00015557 +3 +Lattice="-1.9757198095321655 1.9757198095321655 -1.6148569583892822 1.9757198095321655 -1.9757198095321655 -1.6148569583892822 -7.763866424560547 -7.763866424560547 1.6148569583892822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8185691833496094 pbc="T T T" +Au -5.17591238 -5.17591238 0.00000000 -0.00022479 -0.00277013 -0.00109658 +Kr -2.71671867 -2.71671867 -1.61485696 0.00544204 0.00491804 0.00097433 +Kr -7.63510609 -7.63510609 -1.61485696 -0.00521725 -0.00214788 0.00012225 +3 +Lattice="-1.7012735605239868 1.7012735605239868 -2.4061036109924316 1.701272964477539 -1.701272964477539 -2.406104326248169 -3.6033425331115723 -3.6033432483673096 2.4061038494110107" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.779214859008789 pbc="T T T" +Nd -1.00229120 -1.00229061 -2.40610337 0.00189006 0.00165146 0.00021762 +Nd -3.80216789 -3.80216742 -2.40610337 -0.00236203 -0.00169243 -0.00046414 +Au -2.40222931 -2.40222931 0.00000068 0.00047197 0.00004097 0.00024652 +2 +Lattice="-1.818916916847229 1.818916916847229 -1.401631474494934 1.818916916847229 -1.818916916847229 -1.401631474494934 -3.52260160446167 -3.52260160446167 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.451895713806152 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 -0.00050688 0.00085449 -0.00035069 +Au -1.76130080 -1.76130080 -1.40163147 0.00050688 -0.00085449 0.00035070 +3 +Lattice="2.837602138519287 -0.0 0.0 0.0 2.837602138519287 0.0 -1.4188010692596436 -1.4188010692596436 6.043032646179199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.58927059173584 pbc="T T T" +Pt 1.41880107 1.41880107 2.01434445 -0.00102157 -0.00016025 0.00072136 +Au 0.00000000 0.00000000 0.02925635 -0.00082868 -0.00082771 -0.00496906 +Au 0.00000000 0.00000000 3.99943280 0.00185027 0.00098797 0.00424771 +3 +Lattice="1.5242879390716553 -1.5242879390716553 1.5242879390716553 2.854313611984253 2.854313611984253 0.0 -2.854313611984253 0.0 2.854313611984253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.840295791625977 pbc="T T T" +Co -0.18929403 0.18929403 2.66502070 0.00055284 0.00099904 -0.00033356 +Co 1.71358180 1.14073181 1.71358287 -0.00069683 -0.00215187 0.00002909 +Au -0.00000009 0.00000009 0.00000098 0.00014399 0.00115281 0.00030447 +3 +Lattice="1.5799745321273804 -1.5799745321273804 1.5799745321273804 3.2563843727111816 3.2563843727111816 0.0 -3.2563843727111816 0.0 3.2563843727111816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.451444625854492 pbc="T T T" +Ta 1.61212015 1.64426494 1.61212015 -0.00125512 -0.00069875 -0.00220934 +Au 1.31664598 -1.31664515 1.31664598 -0.00055221 -0.00018323 0.00210553 +Au 0.23118451 -0.23118369 3.48756886 0.00180736 0.00088200 0.00010381 +2 +Lattice="3.172471284866333 0.0 -0.0 0.0 3.172471284866333 -0.0 0.0 -0.0 3.172471284866333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.527518272399902 pbc="T T T" +Pt 1.58623564 1.58623564 1.58623564 -0.00029793 0.00118220 -0.00193358 +Au 0.00000000 0.00000000 0.00000000 0.00029795 -0.00118219 0.00193359 +3 +Lattice="3.680372476577759 -0.0 -0.0 -0.0 3.680372476577759 -0.0 -1.8401862382888794 -1.8401862382888794 4.460858345031738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.28168773651123 pbc="T T T" +Y 1.84018624 1.84018624 1.48695254 -0.00142754 0.00146570 -0.00005291 +Au 0.00000000 0.00000000 0.00311413 0.00110816 -0.00070230 0.00643573 +Au 0.00000000 0.00000000 2.97079110 0.00031939 -0.00076339 -0.00638281 +3 +Lattice="-1.9324796199798584 1.9324796199798584 -1.5712755918502808 1.9324796199798584 -1.9324796199798584 -1.5712755918502808 -4.49411678314209 -4.49411678314209 1.5712755918502808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.278104782104492 pbc="T T T" +Au -3.00976133 -3.00976133 0.00000000 -0.00385308 -0.00565428 0.00217806 +Au -1.48435557 -1.48435557 -1.57127559 0.00669448 0.00665845 0.00075714 +Cl 0.00000000 0.00000000 0.00000000 -0.00284142 -0.00100418 -0.00293517 +3 +Lattice="3.2204747200012207 -3.2204747200012207 3.2204747200012207 2.534014940261841 2.534014940261841 0.0 -2.534014940261841 -0.0 2.534014940261841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.948006629943848 pbc="T T T" +Au 3.18012190 -3.18012190 3.18012190 -0.00012204 0.00282673 -0.00166639 +Au 1.34266555 -1.34266555 3.87668061 -0.00143067 -0.00306648 0.00360264 +Br 1.91816378 0.61585116 1.91816378 0.00155273 0.00023970 -0.00193623 +3 +Lattice="-1.371052861213684 1.371052861213684 -1.9394934177398682 1.3710525035858154 -1.3710525035858154 -1.939494013786316 -4.1364312171936035 -4.136431694030762 1.9394936561584473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.7951602935791 pbc="T T T" +Rh -1.30370605 -1.30370569 -1.93949318 -0.00565944 -0.00207710 0.00075433 +Rh -0.07510640 -0.07510640 0.00000055 0.00436882 0.00214670 -0.00005995 +Au -2.75762177 -2.75762177 0.00000055 0.00129062 -0.00006955 -0.00069437 +2 +Lattice="3.003422498703003 -0.0 -0.0 0.0 3.003422498703003 0.0 -0.0 0.0 3.003422498703003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.469039916992188 pbc="T T T" +Fe 1.50171125 1.50171125 1.50171125 -0.00265457 -0.00221251 -0.00091993 +Au 0.00000000 0.00000000 0.00000000 0.00265455 0.00221252 0.00091993 +3 +Lattice="-1.9017692804336548 1.9017692804336548 -2.689547061920166 1.901768684387207 -1.901768684387207 -2.6895477771759033 -4.290057182312012 -4.290058135986328 2.689547300338745" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.951030731201172 pbc="T T T" +Cs 1.90176868 -1.90176868 -2.68954706 0.00054876 0.00205446 0.00013151 +Au -2.24758720 -2.24758720 0.00000076 -0.00028441 -0.00094477 0.00121004 +Au -2.04247093 -2.04247022 -2.68954659 -0.00026436 -0.00110967 -0.00134155 +3 +Lattice="2.724719762802124 -2.724719762802124 2.724719762802124 2.798938035964966 2.798938035964966 0.0 -2.798938035964966 0.0 2.798938035964966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.064571380615234 pbc="T T T" +Sn 1.84121895 0.95771712 1.84121895 0.00062953 0.00133676 -0.00037324 +Au 2.71107340 -2.71107531 2.71107340 0.01095586 -0.01421661 0.01233030 +Au 0.89714622 -0.89714813 3.69608426 -0.01158540 0.01287983 -0.01195707 +3 +Lattice="3.3028783798217773 0.0 -0.0 0.0 3.3028783798217773 -0.0 -1.6514391899108887 -1.6514391899108887 5.7253875732421875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.018974304199219 pbc="T T T" +Sc 0.00000000 0.00000000 4.02299213 0.00114588 -0.00077689 0.00242799 +Sc 1.65143931 1.65143931 1.70239544 -0.00180396 0.00058785 -0.00375705 +Au 0.00000000 0.00000000 0.00000000 0.00065808 0.00018905 0.00132908 +3 +Lattice="2.7432398796081543 -0.0 0.0 0.0 2.7432398796081543 0.0 -1.3716199398040771 -1.3716199398040771 5.821269512176514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.526416778564453 pbc="T T T" +Ru 0.00000000 0.00000000 3.72711015 0.00187939 -0.00008614 0.00546640 +Ru 1.37161994 1.37161994 2.09415936 -0.00168028 -0.00043820 -0.00653154 +Au 1.37161994 1.37161994 5.82126951 -0.00019910 0.00052436 0.00106514 +3 +Lattice="-2.3632805347442627 2.3632805347442627 -1.5876655578613281 2.3632805347442627 -2.3632805347442627 -1.5876655578613281 -3.4243435859680176 -3.4243435859680176 1.5876655578613281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.135801315307617 pbc="T T T" +Au -2.46575093 -2.46575093 0.00000000 0.00214964 -0.00050408 0.00267338 +Au -0.95859271 -0.95859271 -1.58766556 -0.00115895 -0.00422850 -0.00279801 +C 0.00000000 0.00000000 0.00000000 -0.00099065 0.00473259 0.00012465 +3 +Lattice="2.98836350440979 0.0 -0.0 0.0 2.98836350440979 -0.0 -1.494181752204895 -1.494181752204895 5.559423446655273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.123231887817383 pbc="T T T" +Ti 0.00000000 0.00000000 3.69031835 -0.00257972 -0.00079167 0.00096896 +Ti 1.49418175 1.49418175 1.86910510 0.00155222 0.00116001 0.00159399 +Au 0.00000000 0.00000000 0.00000000 0.00102751 -0.00036835 -0.00256293 +3 +Lattice="3.7027199268341064 0.0 -0.0 0.0 3.7027199268341064 0.0 -1.8513599634170532 -1.8513599634170532 4.224729061126709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.238662719726562 pbc="T T T" +Sn 1.85135996 1.85135996 1.40824330 -0.00034062 -0.00192179 -0.00117438 +Au 1.85135996 1.85135996 4.21260738 0.00097532 0.00078956 -0.00138274 +Au 0.00000000 0.00000000 2.82860827 -0.00063471 0.00113224 0.00255712 +2 +Lattice="3.1274406909942627 -0.0 0.0 0.0 3.1274406909942627 -0.0 -0.0 -0.0 3.1274406909942627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.991798400878906 pbc="T T T" +Os 1.56372035 1.56372035 1.56372035 -0.00062932 -0.00315360 -0.00168555 +Au 0.00000000 0.00000000 0.00000000 0.00062933 0.00315357 0.00168559 +2 +Lattice="2.8536112308502197 0.0 -0.0 0.0 2.8536112308502197 -0.0 0.0 -0.0 2.8536112308502197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.53512954711914 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00370000 0.00180744 -0.00245471 +N 1.42680562 1.42680562 1.42680562 -0.00370000 -0.00180744 0.00245472 +2 +Lattice="3.139237403869629 0.0 0.0 0.0 3.139237403869629 -0.0 0.0 -0.0 3.139237403869629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.48701000213623 pbc="T T T" +Ir 1.56961870 1.56961870 1.56961870 -0.00325073 -0.00773338 -0.00078661 +Au 0.00000000 0.00000000 0.00000000 0.00325074 0.00773339 0.00078658 +3 +Lattice="-1.8037400245666504 1.8037400245666504 -1.4942052364349365 1.8037400245666504 -1.8037400245666504 -1.4942052364349365 -6.867584228515625 -6.867584228515625 1.4942052364349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.879905700683594 pbc="T T T" +Au -4.27613592 -4.27613592 0.00000000 -0.00885111 -0.00934143 -0.00027521 +Au -2.59144831 -2.59144831 -1.49420524 0.00693834 0.00716710 -0.00034055 +Kr 0.00000000 0.00000000 0.00000000 0.00191280 0.00217436 0.00061584 +2 +Lattice="-1.511378288269043 1.511378288269043 -2.137458086013794 1.5113778114318848 -1.5113778114318848 -2.1374588012695312 -2.1375768184661865 -2.1375768184661865 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.990096092224121 pbc="T T T" +Mn 0.00000000 0.00000000 0.00000000 -0.00150583 0.00030534 -0.00033863 +Au -1.06878865 -1.06878817 -2.13745832 0.00150582 -0.00030533 0.00033863 +3 +Lattice="1.6749417781829834 -1.6749417781829834 1.6749417781829834 3.5421457290649414 3.5421457290649414 -0.0 -3.5421457290649414 -0.0 3.5421457290649414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.002938270568848 pbc="T T T" +Na -0.10395203 0.10395203 3.43819332 -0.01677847 0.01438545 -0.01386395 +Na 1.77889407 1.76325166 1.77889383 0.01490605 -0.01402138 0.01628802 +Au 0.00000010 -0.00000010 -0.00000021 0.00187244 -0.00036407 -0.00242406 +3 +Lattice="-1.702439546585083 1.702439546585083 -2.4105238914489746 1.7024390697479248 -1.7024390697479248 -2.410524606704712 -4.6125922203063965 -4.612592697143555 2.410524368286133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.854671478271484 pbc="T T T" +Pb -3.28829741 -3.28829741 0.00000000 0.00555105 0.00435388 0.00108899 +Pb -1.32429540 -1.32429492 -2.41052437 -0.00489387 -0.00446589 -0.00002693 +Au 0.00000000 0.00000000 0.00000000 -0.00065717 0.00011199 -0.00106207 +3 +Lattice="-1.384839415550232 1.384839415550232 -1.9638136625289917 1.384839415550232 -1.384839415550232 -1.9638136625289917 -5.11946964263916 -5.11946964263916 1.9638136625289917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.982675552368164 pbc="T T T" +As -1.82593870 -1.82593870 -1.96381450 -0.00301801 -0.00138254 0.00035383 +As -5.00002003 -5.00002003 -1.96381450 0.00093369 -0.00008215 -0.00066370 +Au -3.41297936 -3.41297936 -0.00000083 0.00208432 0.00146473 0.00030988 +3 +Lattice="-1.3706836700439453 1.3706836700439453 -1.938915729522705 1.370683193206787 -1.370683193206787 -1.9389163255691528 -4.464005947113037 -4.464006423950195 1.9389159679412842" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.96830177307129 pbc="T T T" +Tc 0.00000000 0.00000000 0.00000000 0.00176476 -0.00036524 -0.00077131 +Au -3.02978063 -3.02978063 0.00000000 -0.00745323 -0.00346753 0.00022781 +Au -1.43422556 -1.43422508 -1.93891597 0.00568852 0.00383274 0.00054356 +3 +Lattice="-1.675161361694336 1.675161361694336 -1.3673532009124756 1.675161361694336 -1.675161361694336 -1.3673532009124756 -7.340758800506592 -7.340758800506592 1.3673532009124756" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.151738166809082 pbc="T T T" +Au -4.61820602 -4.61820602 0.00000000 -0.01388013 -0.01397337 -0.00064327 +Au -2.72255301 -2.72255301 -1.36735320 0.01462625 0.01452129 0.00056129 +Ne 1.67516136 -1.67516136 -1.36735320 -0.00074613 -0.00054793 0.00008199 +3 +Lattice="-1.9119677543640137 1.9119677543640137 -2.70395827293396 1.911967158317566 -1.911967158317566 -2.7039589881896973 -3.2504425048828125 -3.2504429817199707 2.703958749771118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.35791301727295 pbc="T T T" +Dy -1.19145453 -1.19145393 -2.70395803 0.01534208 0.01843752 -0.00110790 +Dy -3.14246917 -3.14246845 -2.70395803 -0.01103297 -0.01602887 0.00125336 +Au -2.16696167 -2.16696167 0.00000076 -0.00430910 -0.00240865 -0.00014546 +3 +Lattice="1.8607304096221924 -1.8607304096221924 1.8607304096221924 3.3167402744293213 3.3167402744293213 -0.0 -3.3167402744293213 0.0 3.3167402744293213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.8093843460083 pbc="T T T" +Dy 1.72582400 1.59091699 1.72582400 -0.00086249 0.00264924 0.00019692 +Au 1.55060971 -1.55060899 1.55060971 -0.00233894 -0.00195782 -0.00036041 +Au 0.44502848 -0.44502780 3.76176882 0.00320144 -0.00069141 0.00016347 +3 +Lattice="2.7802274227142334 0.0 0.0 0.0 2.7802274227142334 0.0 -1.3901137113571167 -1.3901137113571167 5.828713893890381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.459827423095703 pbc="T T T" +Os 0.00000000 0.00000000 3.73185921 0.00114574 -0.00395069 0.01024639 +Os 1.39011371 1.39011371 2.09685493 -0.00149705 0.00305242 -0.01497785 +Au 0.00000000 0.00000000 0.00000000 0.00035132 0.00089827 0.00473145 +3 +Lattice="-1.3096355199813843 1.3096355199813843 -1.8519076108932495 1.3096351623535156 -1.3096351623535156 -1.8519082069396973 -3.829636812210083 -3.829637050628662 1.8519078493118286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.493244171142578 pbc="T T T" +Fe -1.12205541 -1.12205493 -1.85190737 -0.00267109 -0.00402279 -0.00095914 +Fe -0.15449288 -0.15449288 0.00000052 0.00394051 0.00200540 0.00155049 +Au -2.55309248 -2.55309248 0.00000052 -0.00126939 0.00201745 -0.00059132 +3 +Lattice="-2.586193323135376 2.586193323135376 -1.9022756814956665 2.586193323135376 -2.586193323135376 -1.9022756814956665 -4.292916774749756 -4.292916774749756 1.9022756814956665" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.687141418457031 pbc="T T T" +Au -2.86194491 -2.86194491 0.00000000 -0.00111191 -0.00440301 -0.00142034 +Br -1.65947878 -1.65947878 -1.90227568 0.00086898 -0.00027402 -0.00223471 +Br -4.06441069 -4.06441069 -1.90227568 0.00024296 0.00467701 0.00365504 +2 +Lattice="3.175201892852783 0.0 0.0 0.0 3.175201892852783 0.0 0.0 0.0 3.175201892852783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.486295700073242 pbc="T T T" +Al 1.58760095 1.58760095 1.58760095 -0.00262742 -0.00130587 -0.00066470 +Au 0.00000000 0.00000000 0.00000000 0.00262742 0.00130586 0.00066469 +3 +Lattice="1.598497748374939 -1.598497748374939 1.598497748374939 3.4064102172851562 3.4064102172851562 -0.0 -3.4064102172851562 -0.0 3.4064102172851562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.682716369628906 pbc="T T T" +Na 1.66830337 1.73810816 1.66830337 -0.00010641 -0.00264418 0.00108969 +Au 1.33208215 -1.33208084 1.33208215 0.00046049 0.00071651 -0.00206145 +Au 0.19661213 -0.19661076 3.60302234 -0.00035407 0.00192768 0.00097174 +2 +Lattice="-1.8585485219955444 1.8585485219955444 -2.628364086151123 1.8585479259490967 -1.8585479259490967 -2.6283650398254395 -2.6283531188964844 -2.6283531188964844 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.43427848815918 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00102539 -0.00105297 -0.00069022 +Au -1.31417692 -1.31417632 -2.62836456 -0.00102539 0.00105298 0.00069021 +3 +Lattice="2.4835867881774902 0.0 -0.0 0.0 2.4835867881774902 -0.0 -1.2417933940887451 -1.2417933940887451 10.00866985321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.245634078979492 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00148319 0.00119736 0.00780544 +S 0.00000000 0.00000000 6.78318024 0.00056383 -0.00016645 0.00332881 +S 1.24179339 1.24179339 3.22548985 -0.00204700 -0.00103092 -0.01113425 +3 +Lattice="2.930936098098755 -2.930936098098755 2.930936098098755 2.752868413925171 2.752868413925171 -0.0 -2.752868413925171 -0.0 2.752868413925171" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.776121616363525 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00206910 0.00235364 -0.00086018 +Cl 1.27728665 -1.27728665 4.03015518 -0.04630771 0.04081916 -0.04771867 +Cl 1.65364945 1.09921896 1.65364945 0.04423860 -0.04317278 0.04857887 +2 +Lattice="1.9914922714233398 0.0 1.9914922714233398 1.9914922714233398 -1.9914922714233398 -0.0 3.9665050506591797 1.9750126600265503 -1.9750126600265503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.444626808166504 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 -0.00115061 -0.00022965 0.00037270 +Au 3.97474480 -0.00823981 0.00823981 0.00115061 0.00022965 -0.00037269 +3 +Lattice="2.4665398597717285 -0.0 2.4665398597717285 2.4665398597717285 0.0 -2.4665398597717285 -2.4665398597717285 6.263272762298584 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.03303337097168 pbc="T T T" +Bi 2.46653914 5.99375916 0.00000000 0.00036205 0.09261934 0.00123398 +Bi 2.46653914 2.35727382 0.00000000 -0.00061169 -0.09146351 0.00106618 +Au -0.00000070 4.17551661 0.00000000 0.00024965 -0.00115583 -0.00230016 +3 +Lattice="-2.0024940967559814 -0.0 -2.0024940967559814 0.0 -3.774373769760132 0.0 -3.0983190536499023 1.887186884880066 5.100813388824463" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.880984306335449 pbc="T T T" +Hg -2.45011353 -1.88718629 0.44761994 0.00451525 0.00059035 -0.00411370 +Hg -5.01846933 -1.88718629 3.01597595 -0.00474260 -0.00052369 0.00437983 +Au -2.73304439 0.00000055 2.73304486 0.00022734 -0.00006665 -0.00026612 +2 +Lattice="2.021496534347534 0.0 2.021496534347534 2.021496534347534 -2.021496534347534 -0.0 4.361557483673096 2.3400611877441406 -2.3400611877441406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.900887966156006 pbc="T T T" +Au 4.20227528 0.15928233 -0.15928233 0.00010666 -0.00034033 0.00126739 +Se 0.00000000 0.00000000 0.00000000 -0.00010664 0.00034034 -0.00126739 +2 +Lattice="2.7671077251434326 -8.700000080352766e-07 2.767108201980591 2.767108201980591 -2.7671077251434326 -8.700000080352766e-07 3.6894772052764893 0.9223700165748596 -0.9223687052726746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.838881492614746 pbc="T T T" +Sc 0.00000000 0.00000000 0.00000000 0.00262827 0.00032088 0.00153092 +Au 4.61184645 -0.92236930 0.92236930 -0.00262827 -0.00032087 -0.00153092 +3 +Lattice="-2.6400034427642822 -0.0 -2.6400034427642822 2.6400034427642822 -2.6400034427642822 0.0 -3.2860352993011475 -3.2860352993011475 3.2860352993011475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.343600273132324 pbc="T T T" +Pr 0.12811783 0.12811783 -0.12811783 -0.00085369 -0.00222242 0.00718514 +Pr -1.43880641 -4.07880974 1.43880641 0.00128501 0.00124706 -0.00675630 +Au -1.97534597 -1.97534597 -0.66465741 -0.00043133 0.00097538 -0.00042882 +3 +Lattice="-2.5341291427612305 -0.0 -2.5341291427612305 2.5341291427612305 -2.5341291427612305 0.0 -3.220097541809082 -3.220097541809082 3.220097541809082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.9501314163208 pbc="T T T" +Au -1.87769115 -1.87769115 -0.65643728 0.00062283 0.00191595 -0.00197636 +Au 2.49374604 -2.57451224 0.04038388 0.00100810 -0.00174551 0.00055483 +Br -1.30202138 -3.83615041 1.30202210 -0.00163091 -0.00017045 0.00142153 +3 +Lattice="1.8619494438171387 -0.0 1.8619494438171387 1.8619494438171387 -0.0 -1.8619494438171387 -1.8619494438171387 10.301955223083496 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.077130079269409 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00024680 0.00145385 -0.00024357 +Ne 1.86194944 3.68876529 0.00000000 0.00011528 -0.00154936 -0.00005137 +Ne 0.00000000 6.61318970 0.00000000 0.00013151 0.00009551 0.00029493 +3 +Lattice="-2.3308093547821045 -0.0 -2.3308093547821045 2.3308093547821045 -2.3308093547821045 -0.0 -3.3450753688812256 -3.3450753688812256 3.3450753688812256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.347219467163086 pbc="T T T" +As -1.45311499 -3.78392339 1.45311499 0.00222016 0.00375181 -0.00340370 +Au -1.92039025 -1.92038929 -0.41041902 -0.06132135 -0.06311247 0.06160327 +Au -3.31664920 -3.31664801 3.31664920 0.05910121 0.05936065 -0.05819957 +3 +Lattice="1.93966543674469 -0.0 1.93966543674469 1.93966543674469 -0.0 -1.93966543674469 -1.93966543674469 6.318491458892822 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.935623168945312 pbc="T T T" +Os 0.00000000 4.21232748 0.00000000 0.00020914 -0.00074736 -0.00132155 +Au 1.93966544 6.24974585 0.00000000 -0.00051962 0.01288694 -0.00031237 +Au 1.93966544 2.17490864 0.00000000 0.00031044 -0.01213956 0.00163393 +2 +Lattice="1.987207293510437 -0.0 1.987207293510437 1.987207293510437 -1.987207293510437 0.0 3.766042470932007 1.7788351774215698 -1.7788351774215698" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.311006546020508 pbc="T T T" +Cu 0.00000000 0.00000000 0.00000000 0.00048472 -0.00019141 0.00033887 +Au 3.87022853 -0.10418607 0.10418607 -0.00048473 0.00019142 -0.00033886 +3 +Lattice="-2.1168582439422607 0.0 -2.1168582439422607 2.1168582439422607 -2.1168582439422607 -0.0 -2.365609884262085 -2.365609884262085 2.365609884262085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.858979225158691 pbc="T T T" +B -1.97134054 -1.97134054 1.97134054 -0.00027310 0.00015516 0.00033149 +B -1.26572108 -3.38257933 1.26572108 -0.00138363 -0.00020320 -0.00133480 +Au -1.49415493 -1.49415493 -0.62270325 0.00165671 0.00004803 0.00100330 +3 +Lattice="-1.7879478931427002 0.0 -1.7879478931427002 -0.0 -2.5285403728485107 0.0 -2.437640905380249 1.2642701864242554 4.225588798522949" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.90143585205078 pbc="T T T" +Au -2.00451231 -1.26427019 0.21656477 -0.00041474 -0.00029670 0.00080728 +C -3.53206468 -1.26427019 1.74411714 -0.00752932 -0.01672415 0.00367532 +C -2.91460085 0.00000000 2.91460133 0.00794414 0.01702084 -0.00448258 +3 +Lattice="-3.245195150375366 0.0 -3.245195150375366 -0.0 -4.589395523071289 -0.0 -1.546961784362793 2.2946977615356445 4.79215669631958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.508436679840088 pbc="T T T" +Cs -2.11303973 0.00000000 2.11304021 -0.00210829 -0.00119121 0.00093248 +Au -2.80280256 -2.29469776 -0.44239205 0.01079294 0.00700109 -0.01405069 +Au -4.66847229 -2.29469776 1.42327750 -0.00868464 -0.00580988 0.01311821 +3 +Lattice="2.033280611038208 -0.0 2.033280611038208 2.033280611038208 0.0 -2.033280611038208 -2.033280611038208 4.877089977264404 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.310247421264648 pbc="T T T" +Au 2.03327990 4.67565250 0.00000000 0.00771651 0.00495709 0.00070061 +Au 2.03327990 1.82713485 0.00000000 -0.00932089 -0.01126635 -0.00300888 +N -0.00000058 3.25139380 0.00000000 0.00160439 0.00630921 0.00230829 +2 +Lattice="2.1453640460968018 -0.0 2.1453640460968018 2.1453640460968018 -0.0 -2.1453640460968018 -0.0 4.088609218597412 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.65278148651123 pbc="T T T" +Zr 2.14536333 2.04430461 0.00000000 0.00008908 -0.00097273 0.00017384 +Au -0.00000061 0.00000000 0.00000000 -0.00008907 0.00097273 -0.00017386 +3 +Lattice="2.9364633560180664 0.0 2.9364633560180664 2.9364633560180664 0.0 -2.9364633560180664 -2.9364633560180664 8.258028984069824 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.060645580291748 pbc="T T T" +Rb 2.93646264 1.92131114 0.00000000 0.00208250 0.01069845 -0.00123091 +Rb -0.00000083 6.33671761 0.00000000 -0.00091580 -0.00962967 0.00170176 +Au -0.00000083 0.00000000 0.00000000 -0.00116669 -0.00106879 -0.00047085 +3 +Lattice="-1.968990445137024 0.0 -1.968990445137024 1.968990445137024 -1.968990445137024 0.0 -4.019896507263184 -4.019896507263184 4.019896507263184" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.523927688598633 pbc="T T T" +Pt -4.00624275 -4.00624275 4.00624275 -0.00326579 -0.00261243 0.00376398 +Pt -2.03725529 -4.00624561 2.03725529 0.00339502 0.00391833 -0.00432076 +Au -1.99629581 -1.99629581 0.02730537 -0.00012922 -0.00130592 0.00055680 +3 +Lattice="-1.9274684190750122 -0.0 -1.9274684190750122 -0.0 -4.005782604217529 0.0 -2.0911855697631836 2.0028913021087646 4.018653869628906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.169097900390625 pbc="T T T" +Ru -2.03661275 0.00000000 2.03661275 -0.00288712 -0.00147716 0.00160821 +Au -2.00459003 -2.00289130 0.07712146 -0.00336589 0.00058623 0.00636520 +Au -3.99610400 -2.00289130 2.06863570 0.00625300 0.00089095 -0.00797339 +3 +Lattice="1.8683198690414429 -0.0 1.8683198690414429 1.8683198690414429 0.0 -1.8683198690414429 -1.8683198690414429 5.312691688537598 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21019172668457 pbc="T T T" +Co 1.86831939 1.95876753 0.00000000 0.00096018 0.00894256 -0.00003975 +Co -0.00000053 3.35392427 0.00000000 -0.00128951 -0.00646088 0.00029704 +Au -0.00000053 0.00000000 0.00000000 0.00032929 -0.00248170 -0.00025730 +2 +Lattice="2.585653305053711 -8.12999985555507e-07 2.585653781890869 2.585653781890869 -2.585653305053711 -8.12999985555507e-07 3.447538375854492 0.8618855476379395 -0.8618842959403992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.350882530212402 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 -0.00262079 -0.00006625 -0.00051589 +Au 4.30942297 -0.86188430 0.86188430 0.00262080 0.00006625 0.00051590 +2 +Lattice="2.318692684173584 -7.2900002123788e-07 2.318693161010742 2.318693161010742 -2.318692684173584 -7.2900002123788e-07 3.091590642929077 0.7728981375694275 -0.7728970646858215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.084142684936523 pbc="T T T" +B 0.00000000 0.00000000 0.00000000 0.00139179 -0.00523957 0.00462464 +Au 3.86448836 -0.77289766 0.77289766 -0.00139180 0.00523956 -0.00462463 +3 +Lattice="-2.628417491912842 -0.0 -2.628417491912842 -0.0 -3.717114210128784 0.0 -1.9361052513122559 1.858557105064392 4.564522743225098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.751601219177246 pbc="T T T" +Pr -2.16687536 0.00000000 2.16687536 -0.00067031 -0.00020050 0.00339083 +Au -2.38094902 -1.85855711 -0.24746855 -0.00023634 -0.00048458 -0.00263571 +Au -4.58121920 -1.85855711 1.95280170 0.00090662 0.00068508 -0.00075514 +2 +Lattice="2.915529489517212 -9.159999763141968e-07 2.91552996635437 2.91552996635437 -2.915529489517212 -9.159999763141968e-07 3.8873281478881836 0.9717991352081299 -0.9717977643013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.368715763092041 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.00297029 -0.00196300 0.00251163 +Au 4.85919380 -0.97186565 0.97186565 -0.00297029 0.00196299 -0.00251162 +2 +Lattice="1.9005756378173828 0.0 1.9005756378173828 1.9005756378173828 -0.0 -1.9005756378173828 0.0 4.225358963012695 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.124841690063477 pbc="T T T" +Tc 1.90057504 2.11267972 0.00000000 -0.00100734 0.00204788 -0.00278722 +Au -0.00000054 0.00000027 0.00000000 0.00100739 -0.00204788 0.00278720 +2 +Lattice="2.025005578994751 0.0 2.025005578994751 2.025005578994751 -2.025005578994751 -0.0 5.604693412780762 3.57968807220459 -3.57968807220459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.7759056091308594 pbc="T T T" +Ar 0.00000000 0.00000000 0.00000000 -0.00038793 0.00078632 -0.00008632 +Au 4.82735252 0.77734125 -0.77734125 0.00038792 -0.00078633 0.00008631 +2 +Lattice="2.4065356254577637 -0.0 2.4065356254577637 2.4065356254577637 -2.4065356254577637 0.0 3.953731060028076 1.5471954345703125 -1.5471954345703125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.101917266845703 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 0.00227273 -0.00408924 0.00341931 +Au 4.38340139 -0.42967016 0.42967016 -0.00227273 0.00408924 -0.00341928 +3 +Lattice="2.014719247817993 -0.0 2.014719247817993 2.014719247817993 -0.0 -2.014719247817993 -2.014719247817993 5.046418190002441 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579861640930176 pbc="T T T" +B 0.00000000 3.36427832 0.00000000 -0.00051004 -0.00067826 0.00026999 +Au 2.01471925 4.76322556 0.00000000 -0.00495861 -0.00298169 -0.00262297 +Au 2.01471925 1.96533096 0.00000000 0.00546865 0.00365996 0.00235298 +3 +Lattice="-1.942931890487671 -0.0 -1.942931890487671 1.942931890487671 -1.942931890487671 0.0 -3.963940382003784 -3.963940382003784 3.963940382003784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.492826461791992 pbc="T T T" +Os -3.88758206 -3.88758206 3.88758206 -0.02732106 -0.02517120 0.02231732 +Os -2.07134080 -4.01427269 2.07134080 0.03029425 0.02720403 -0.02509298 +Au -1.96895730 -1.96895730 0.02602539 -0.00297321 -0.00203288 0.00277566 +3 +Lattice="2.0110323429107666 0.0 2.0110323429107666 2.0110323429107666 0.0 -2.0110323429107666 -2.0110323429107666 6.079605579376221 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.580893516540527 pbc="T T T" +P 0.00000000 4.05307102 0.00000000 -0.00137285 -0.00006831 0.00184249 +Au 2.01103210 6.00586319 0.00000000 -0.00074453 -0.00122882 -0.00289283 +Au 2.01103210 2.10027885 0.00000000 0.00211738 0.00129715 0.00105034 +3 +Lattice="-1.930506944656372 -0.0 -1.930506944656372 1.930506944656372 -1.930506944656372 -0.0 -3.9188342094421387 -3.9188342094421387 3.9188342094421387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.512317657470703 pbc="T T T" +Ru -3.83937573 -5.76988220 1.90886950 -0.00633525 -0.00193100 -0.00223458 +Ru -2.04851127 -3.97901773 2.04851198 0.00658389 -0.00017038 0.00043430 +Au -1.94977999 -1.94977939 0.01927358 -0.00024863 0.00210138 0.00180030 +3 +Lattice="2.0354080200195312 0.0 2.0354080200195312 2.0354080200195312 0.0 -2.0354080200195312 -2.0354080200195312 4.948277473449707 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.661477088928223 pbc="T T T" +Au 2.03540754 4.72010803 0.00000000 0.00076710 0.00341427 -0.00516531 +Au 2.03540754 1.87759471 0.00000000 -0.00308873 -0.00698525 0.00576754 +C -0.00000058 3.29885125 0.00000000 0.00232163 0.00357096 -0.00060222 +2 +Lattice="2.8127353191375732 -8.83999973666505e-07 2.8127357959747314 2.8127357959747314 -2.8127353191375732 -8.83999973666505e-07 3.7503139972686768 0.9375790953636169 -0.9375777840614319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.04843282699585 pbc="T T T" +In 0.00000000 0.00000000 0.00000000 -0.00137051 -0.00135277 0.00091939 +Au 4.68789244 -0.93757856 0.93757856 0.00137051 0.00135277 -0.00091939 +2 +Lattice="1.9506374597549438 -0.0 1.9506374597549438 1.9506374597549438 -1.9506374597549438 0.0 3.9340922832489014 1.9834548234939575 -1.9834548234939575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.358644485473633 pbc="T T T" +V 0.00000000 0.00000000 0.00000000 0.00126289 0.00196409 -0.00130988 +Au 3.91768360 0.01640868 -0.01640868 -0.00126293 -0.00196410 0.00130988 +3 +Lattice="-2.6057276725769043 -0.0 -2.6057276725769043 2.6057276725769043 -2.6057276725769043 -0.0 -2.5300514698028564 -2.5300514698028564 2.5300514698028564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.105932235717773 pbc="T T T" +Au -1.71192634 -1.71192598 -0.89380062 0.00432818 0.00115227 -0.00161331 +S -2.69523144 -0.08950344 -2.51622319 0.00272751 0.00385548 -0.00909103 +S -0.72862124 -3.33434868 0.72862202 -0.00705566 -0.00500773 0.01070441 +3 +Lattice="-1.9729324579238892 0.0 -1.9729324579238892 -0.0 -3.9229962825775146 0.0 -1.9769724607467651 1.9614981412887573 3.9499049186706543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.905908584594727 pbc="T T T" +Pd -3.94340444 -1.96149981 1.97047567 0.00527161 0.00012896 -0.00760916 +Pd -1.98212278 -0.00000170 1.98212647 -0.00565011 -0.00053589 0.00720821 +Au -1.97427738 -1.96149981 0.00134855 0.00037851 0.00040692 0.00040096 +2 +Lattice="2.0161447525024414 0.0 2.0161447525024414 2.0161447525024414 -2.0161447525024414 -0.0 3.8453402519226074 1.8291953802108765 -1.8291953802108765" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.595553398132324 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 0.00100468 -0.00010912 0.00037561 +Au 3.93881488 -0.09347474 0.09347474 -0.00100468 0.00010912 -0.00037560 +3 +Lattice="2.418949604034424 0.0 2.418949604034424 2.418949604034424 0.0 -2.418949604034424 -2.418949604034424 4.160419464111328 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.832568645477295 pbc="T T T" +Au 2.41894889 4.20229673 0.00000000 -0.00156484 0.04587617 0.00374665 +Au 2.41894889 1.34492958 0.00000000 0.00787844 -0.03931765 0.00545304 +He -0.00000068 2.77361321 0.00000000 -0.00631361 -0.00655855 -0.00919969 +3 +Lattice="-2.244002342224121 -0.0 -2.244002342224121 2.244002342224121 -2.244002342224121 0.0 -3.3191261291503906 -3.3191261291503906 3.3191261291503906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.412633895874023 pbc="T T T" +Si -1.46474898 -3.70875072 1.46474922 0.00035405 0.00164114 0.00017458 +Au -1.94434679 -1.94434619 -0.29965532 0.00711460 0.00170127 -0.00400733 +Au -3.22915339 -3.22915292 3.22915387 -0.00746866 -0.00334240 0.00383275 +2 +Lattice="2.393453598022461 -9.999999717180685e-10 2.393453598022461 2.393453598022461 -2.393453598022461 9.999999717180685e-10 5.400846004486084 3.007392406463623 -3.007392406463623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.461694598197937 pbc="T T T" +Au 5.09387541 0.30696943 -0.30696943 0.00089814 -0.00187876 0.00162144 +Xe -0.00000133 0.00000002 -0.00000002 -0.00089812 0.00187868 -0.00162143 +3 +Lattice="2.628481388092041 -0.0 2.628481388092041 2.628481388092041 0.0 -2.628481388092041 -2.628481388092041 4.596843719482422 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.75060749053955 pbc="T T T" +Pr 0.00000000 3.06456184 0.00000000 0.00086457 0.00164912 0.00092460 +Au 2.62848139 4.62040710 0.00000000 -0.00007175 -0.00178284 0.00086275 +Au 2.62848139 1.50871634 0.00000000 -0.00079282 0.00013372 -0.00178734 +3 +Lattice="2.4093339443206787 0.0 2.4093339443206787 2.4093339443206787 -0.0 -2.4093339443206787 -2.4093339443206787 6.51939582824707 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.854022979736328 pbc="T T T" +Pb 2.40933323 6.21939325 0.00000000 0.00125880 0.00471667 0.00078922 +Pb 2.40933323 2.47313380 0.00000000 0.00089437 -0.00528607 0.00009973 +Au -0.00000068 4.34626389 0.00000000 -0.00215317 0.00056939 -0.00088895 +3 +Lattice="2.6673574447631836 0.0 2.6673574447631836 2.6673574447631836 0.0 -2.6673574447631836 -2.6673574447631836 5.932740688323975 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.939141273498535 pbc="T T T" +Rb 0.00000000 3.95516038 0.00000000 -0.00059057 0.00056379 -0.00169509 +Au 0.00000000 0.80799103 0.00000000 -0.00084311 -0.00436351 -0.00114379 +Au 2.66735744 1.16958892 0.00000000 0.00143369 0.00379975 0.00283889 +3 +Lattice="-1.9481195211410522 -0.0 -1.9481195211410522 1.9481195211410522 -1.9481195211410522 -0.0 -4.174371242523193 -4.174371242523193 4.174371242523193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.857994079589844 pbc="T T T" +Mo -4.17054272 -4.17054272 4.17054272 0.00648561 0.00300708 0.00434170 +Mo -2.13736963 -4.08548927 2.13736963 -0.00462694 -0.00104748 -0.00513136 +Au -2.04083037 -2.04083037 0.09271074 -0.00185867 -0.00195961 0.00078962 +3 +Lattice="-2.6022701263427734 -0.0 -2.6022701263427734 -0.0 -3.6801657676696777 -0.0 -1.8533046245574951 1.8400828838348389 4.4555745124816895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.285332679748535 pbc="T T T" +Y -2.10295939 0.00000000 2.10295939 -0.00068028 -0.00084318 0.00031037 +Au -2.35464382 -1.84008288 -0.24762625 -0.00522468 -0.00017107 0.00418004 +Au -4.45354509 -1.84008288 1.85127497 0.00590495 0.00101426 -0.00449040 +3 +Lattice="-3.2559874057769775 0.0 -3.2559874057769775 3.2559874057769775 -3.2559874057769775 0.0 -1.7493137121200562 -1.7493137121200562 1.7493137121200562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.87568187713623 pbc="T T T" +In -0.08087976 -3.33686566 0.08087976 0.00077065 -0.00063866 -0.00217609 +Au -1.68075788 -1.68075645 -1.57522953 0.00080050 0.00278915 0.00008502 +Au 0.01232466 0.01232605 -0.01232466 -0.00157117 -0.00215048 0.00209107 +3 +Lattice="2.172762632369995 0.0 2.172762632369995 2.172762632369995 0.0 -2.172762632369995 -2.172762632369995 5.750576496124268 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.025602340698242 pbc="T T T" +Au 0.00000000 0.06553729 0.00000000 -0.00066414 -0.01013161 -0.00196872 +Au 2.17276263 1.85132360 0.00000000 0.00132311 0.01314346 0.00121347 +Cl 0.00000000 3.83371878 0.00000000 -0.00065899 -0.00301184 0.00075525 +3 +Lattice="2.5045993328094482 0.0 2.5045993328094482 2.5045993328094482 0.0 -2.5045993328094482 -2.5045993328094482 4.998898029327393 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.726906776428223 pbc="T T T" +Pr 2.50459862 1.86724055 0.00000000 0.00082343 0.00158836 0.00162363 +Pr -0.00000071 3.13165450 0.00000000 -0.00410270 -0.00075589 -0.00063667 +Au -2.50460005 4.99889660 0.00000000 0.00327927 -0.00083248 -0.00098697 +3 +Lattice="2.595857620239258 -0.0 2.595857620239258 2.595857620239258 -0.0 -2.595857620239258 -2.595857620239258 4.524715900421143 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.78014087677002 pbc="T T T" +Dy 0.00000000 3.01647687 0.00000000 -0.00016392 0.00037289 0.00058462 +Au 2.59585762 4.53826284 0.00000000 -0.00166044 0.00104449 0.00051593 +Au 2.59585762 1.49469078 0.00000000 0.00182435 -0.00141739 -0.00110055 +2 +Lattice="2.7423946857452393 -0.0 2.7423946857452393 2.7423946857452393 -0.0 -2.7423946857452393 0.0 3.901195526123047 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0605528354644775 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00059000 0.00191627 0.00127266 +Xe 2.74239469 1.95059776 0.00000000 -0.00059000 -0.00191627 -0.00127267 +3 +Lattice="-2.6166179180145264 -0.0 -2.6166179180145264 0.0 -3.7002978324890137 -0.0 -1.936332106590271 1.8501489162445068 4.552949905395508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.558159828186035 pbc="T T T" +Nd -2.16309428 0.00000000 2.16309428 0.00052677 -0.00265913 0.00109499 +Au -2.37257981 -1.85014892 -0.24403808 -0.00307346 0.00123068 0.00054013 +Au -4.57022667 -1.85014892 1.95360899 0.00254674 0.00142845 -0.00163512 +3 +Lattice="-2.5283541679382324 -0.0 -2.5283541679382324 -0.0 -3.5749316215515137 0.0 -2.7993428707122803 1.7874658107757568 5.327696800231934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.110061645507812 pbc="T T T" +Sm -0.08535763 0.00000000 0.08535763 -0.09849192 0.00172054 0.09888360 +Sm -2.62365484 0.00000000 2.62365484 0.10137415 -0.00396385 -0.10207228 +Au -2.61868334 -1.78746581 0.09032920 -0.00288221 0.00224331 0.00318869 +3 +Lattice="-3.317523241043091 -0.0 -3.317523241043091 3.317523241043091 -3.317523241043091 -0.0 -4.8147873878479 -4.8147873878479 4.8147873878479" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.128835201263428 pbc="T T T" +K -0.59251922 -0.59251922 0.59251922 0.05318636 0.05565266 -0.05684250 +K -1.51149940 -4.82902241 1.51149940 -0.05428297 -0.05832402 0.05711738 +Au -2.71077085 -2.71077085 -0.60675228 0.00109660 0.00267135 -0.00027489 +2 +Lattice="1.9749835729599 0.0 1.9749835729599 1.9749835729599 -0.0 -1.9749835729599 0.0 3.6325504779815674 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.450847625732422 pbc="T T T" +Cu 1.97498298 1.81627584 0.00000000 0.00091867 0.00162016 0.00003770 +Au 1.97498298 0.00000060 1.97498357 -0.00091868 -0.00162016 -0.00003771 +2 +Lattice="2.530862808227539 0.0 2.530862808227539 2.530862808227539 -0.0 -2.530862808227539 0.0 3.5791821479797363 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.799217700958252 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00009499 -0.00209751 0.00033610 +Au 2.53086281 1.78959107 0.00000000 -0.00009500 0.00209751 -0.00033609 +3 +Lattice="1.938874363899231 -0.0 1.938874363899231 1.938874363899231 -0.0 -1.938874363899231 -1.938874363899231 5.008918762207031 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.804558753967285 pbc="T T T" +Ni 1.93887389 1.80807567 0.00000000 -0.00111904 0.00346828 0.00047100 +Ni -0.00000055 3.20084333 0.00000000 0.00128664 -0.00370584 0.00099592 +Au -0.00000055 0.00000000 0.00000000 -0.00016762 0.00023756 -0.00146694 +2 +Lattice="1.9807499647140503 0.0 1.9807499647140503 1.9807499647140503 0.0 -1.9807499647140503 -0.0 3.9913341999053955 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.500680923461914 pbc="T T T" +Pd 1.98074937 1.99566770 0.00000000 -0.00046308 0.00023768 0.00050313 +Au 3.96149945 3.99133492 0.00000000 0.00046307 -0.00023769 -0.00050313 +3 +Lattice="-2.4605464935302734 0.0 -2.4605464935302734 0.0 -3.479728937149048 -0.0 -2.2382538318634033 1.739864468574524 4.698800086975098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.359269142150879 pbc="T T T" +Gd 0.11715075 0.00000000 -0.11715075 0.00474652 0.00208221 -0.00660380 +Gd -2.42950201 0.00000000 2.42950201 -0.00631148 -0.00146605 0.00511271 +Au -2.38644886 -1.73986447 -0.07409754 0.00156496 -0.00061617 0.00149108 +3 +Lattice="-2.652510643005371 0.0 -2.652510643005371 0.0 -3.7512171268463135 -0.0 -2.7020838260650635 1.8756085634231567 5.3545942306518555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.102900505065918 pbc="T T T" +K -2.68555880 0.00000000 2.68555880 -0.00059803 -0.00028640 0.00165276 +Au -2.14013839 -1.87560856 -0.51237208 -0.00358593 -0.00210109 0.00520820 +Au -0.52889520 0.00000000 0.52889520 0.00418401 0.00238747 -0.00686098 +3 +Lattice="-2.014716863632202 0.0 -2.014716863632202 -0.0 -2.8492400646209717 0.0 -2.56101393699646 1.4246200323104858 4.575730800628662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.576148986816406 pbc="T T T" +B -2.37891459 0.00000000 2.37891459 -0.00032790 0.00154172 -0.00005388 +Au -2.39707136 -1.42462003 0.38235447 0.00173867 -0.00595271 -0.00058985 +Au -4.37547493 -1.42462003 2.36075783 -0.00141065 0.00441100 0.00064373 +2 +Lattice="1.995524525642395 -0.0 1.995524525642395 1.995524525642395 0.0 -1.995524525642395 0.0 3.6441140174865723 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.840665817260742 pbc="T T T" +Li 1.99552405 1.82205665 0.00000000 0.00033205 -0.00195425 0.00118468 +Au 1.99552405 -0.00000033 1.99552453 -0.00033202 0.00195425 -0.00118469 +3 +Lattice="-2.2831552028656006 3.000000026176508e-09 -2.2831552028656006 -1.899999979571021e-08 -3.384873151779175 2.3000000126671694e-08 -1.7587292194366455 1.6924365758895874 4.041884422302246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.6307172775268555 pbc="T T T" +Zn -4.02950001 -1.69243431 1.74634552 -0.00560742 -0.00006282 0.00515900 +Zn -1.94592237 0.00000238 1.94592309 0.00508841 -0.00018746 -0.00528457 +Au -2.10834670 -1.69243431 -0.17480803 0.00051895 0.00025029 0.00012555 +3 +Lattice="-1.8965507745742798 0.0 -1.8965507745742798 0.0 -3.6307661533355713 -0.0 -1.1498682498931885 1.8153830766677856 3.0464189052581787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.773168563842773 pbc="T T T" +H -2.83066416 -1.81538308 0.93411392 -0.00225893 -0.00379490 0.00298615 +H -1.61451697 0.00000000 1.61451745 0.00456895 -0.00269208 -0.00375605 +Au -1.64765644 -1.81538308 -0.24889381 -0.00231002 0.00648699 0.00076994 +3 +Lattice="2.584144115447998 -0.0 2.584144115447998 2.584144115447998 -0.0 -2.584144115447998 -2.584144115447998 6.143977165222168 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.05271053314209 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00103086 -0.00309347 0.00057815 +I 2.58414412 1.76034284 0.00000000 0.00166098 0.01033296 0.00132936 +I 0.00000000 4.38363409 0.00000000 -0.00063013 -0.00723949 -0.00190751 +3 +Lattice="2.5858912467956543 -0.0 2.5858912467956543 2.5858912467956543 -0.0 -2.5858912467956543 -2.5858912467956543 4.5124831199646 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.5109281539917 pbc="T T T" +Er 0.00000000 3.00832152 0.00000000 -0.00093039 -0.00316802 0.00285094 +Au 2.58589125 4.52287531 0.00000000 0.00200766 0.00369477 0.00032283 +Au 2.58589125 1.49376798 0.00000000 -0.00107729 -0.00052673 -0.00317377 +3 +Lattice="-2.1156184673309326 0.0 -2.1156184673309326 2.1156184673309326 -2.1156184673309326 0.0 -3.8579061031341553 -3.8579061031341553 3.8579061031341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.31277847290039 pbc="T T T" +Mg -1.86673045 -3.98234844 1.86673045 0.00139523 -0.00116203 -0.00235372 +Au -2.03412318 -2.03412247 -0.08149536 -0.00851872 -0.00509655 0.00605596 +Au -3.81495619 -3.81495571 3.81495619 0.00712349 0.00625857 -0.00370220 +3 +Lattice="2.005255937576294 -0.0 2.005255937576294 2.005255937576294 -0.0 -2.005255937576294 -2.005255937576294 6.536711692810059 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.308765411376953 pbc="T T T" +As 0.00000000 4.35780859 0.00000000 -0.00041329 -0.00016052 0.00090564 +Au 0.00000000 0.01180867 0.00000000 -0.00052939 0.00201644 0.00016087 +Au 2.00525594 2.16709661 0.00000000 0.00094267 -0.00185592 -0.00106650 +3 +Lattice="2.073629140853882 -0.0 2.073629140853882 2.073629140853882 -0.0 -2.073629140853882 -2.073629140853882 4.523104190826416 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.582817077636719 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00156071 -0.00495875 0.00062613 +F 2.07362914 1.23869348 0.00000000 0.00190506 0.01194873 0.00227448 +F 0.00000000 3.28441072 0.00000000 -0.00034434 -0.00698999 -0.00290062 +3 +Lattice="2.3058152198791504 0.0 2.3058152198791504 2.3058152198791504 -0.0 -2.3058152198791504 -2.3058152198791504 6.440980434417725 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.326604843139648 pbc="T T T" +Sn 2.30581450 1.88414645 0.00000000 -0.00023861 0.03334845 -0.00037638 +Sn -0.00000065 4.55683422 0.00000000 0.00002208 -0.03009890 0.00098487 +Au -0.00000065 0.00000000 0.00000000 0.00021654 -0.00324955 -0.00060850 +2 +Lattice="2.4930007457733154 -0.0 2.4930007457733154 2.4930007457733154 0.0 -2.4930007457733154 -0.0 3.5255725383758545 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.215929985046387 pbc="T T T" +Ho 2.49300003 1.76278627 0.00000000 -0.00017478 0.00002648 0.00092219 +Au -0.00000071 0.00000000 0.00000000 0.00017477 -0.00002647 -0.00092219 +3 +Lattice="-2.4428632259368896 0.0 -2.4428632259368896 0.0 -3.4547340869903564 -0.0 -3.1264796257019043 1.7273670434951782 5.569342613220215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.910270690917969 pbc="T T T" +Tl -2.83590579 -1.72736704 0.39304328 -0.01570755 -0.00036747 0.01637489 +Tl -5.40417004 -1.72736704 2.96130729 0.01648026 0.00101640 -0.01593786 +Au -2.89860630 0.00000000 2.89860702 -0.00077271 -0.00064892 -0.00043700 +3 +Lattice="-2.294262647628784 -0.0 -2.294262647628784 2.294262647628784 -2.294262647628784 -0.0 -2.6540377140045166 -2.6540377140045166 2.6540377140045166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.975796699523926 pbc="T T T" +Au -1.75766242 -1.75766242 -0.53659964 0.01156998 0.01002972 0.00249749 +Au -2.54581046 -2.54581046 2.54581118 -0.01254187 -0.00765134 -0.00135650 +N -1.00460505 -3.29886770 1.00460577 0.00097188 -0.00237828 -0.00114094 +3 +Lattice="-1.9936085939407349 0.0 -1.9936085939407349 1.9936085939407349 -1.9936085939407349 -0.0 -3.94667387008667 -3.94667387008667 3.94667387008667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.666131019592285 pbc="T T T" +Li -1.96657979 -3.96018791 1.96657979 0.00085752 0.00154751 -0.00231480 +Au -2.06435013 -2.06434941 0.07074138 -0.00854678 -0.00781600 0.00786245 +Au -3.86241817 -3.86241770 3.86241817 0.00768922 0.00626849 -0.00554766 +2 +Lattice="1.9093161821365356 -0.0 1.9093161821365356 1.9093161821365356 -1.9093161821365356 0.0 5.571769714355469 3.6624536514282227 -3.6624536514282227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.443669319152832 pbc="T T T" +Au 4.69520044 0.87656933 -0.87656933 0.00014280 0.00043193 -0.00043214 +Ne -0.00000049 0.00000059 -0.00000059 -0.00014280 -0.00043193 0.00043214 +3 +Lattice="2.591641902923584 0.0 2.591641902923584 2.591641902923584 0.0 -2.591641902923584 -2.591641902923584 4.778741836547852 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.564549446105957 pbc="T T T" +Au 0.00000000 0.41843489 0.00000000 0.00115603 0.00015627 0.00094063 +Au 2.59164190 1.17447972 0.00000000 -0.00243135 -0.00142665 -0.00052297 +Br 0.00000000 3.18582821 0.00000000 0.00127533 0.00127039 -0.00041766 +3 +Lattice="-2.5607340335845947 0.0 -2.5607340335845947 0.0 -3.621424674987793 -0.0 -1.7346488237380981 1.8107123374938965 4.295382976531982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.122386932373047 pbc="T T T" +In -2.01001143 0.00000000 2.01001143 -0.00161162 -0.00065862 0.00077582 +Au -2.28349781 -1.81071234 -0.27723622 0.00871875 -0.00057722 -0.00817599 +Au -0.00187650 0.00000000 0.00187650 -0.00710713 0.00123584 0.00740016 +3 +Lattice="-1.985884666442871 -0.0 -1.985884666442871 1.985884666442871 -1.985884666442871 0.0 -3.9872519969940186 -3.9872519969940186 3.9872519969940186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.985810279846191 pbc="T T T" +Au -1.99104512 -1.99104512 0.00516095 -0.00344897 -0.00182668 0.00632185 +O -3.43908215 -3.43908215 3.43908262 0.61542249 0.65656507 -0.64207214 +O -2.54437542 -4.53026009 2.54437590 -0.61197340 -0.65473855 0.63575035 +3 +Lattice="-2.406141519546509 -0.0 -2.406141519546509 -0.0 -3.4027493000030518 0.0 -2.4009037017822266 1.7013746500015259 4.8070454597473145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.778583526611328 pbc="T T T" +Nd 0.19912528 0.00000000 -0.19912528 -0.00054574 0.00005287 -0.00096042 +Nd -2.60177588 0.00000000 2.60177588 -0.00037210 -0.00006666 -0.00060174 +Au -2.40439606 -1.70137465 -0.00174544 0.00091785 0.00001379 0.00156216 +3 +Lattice="2.682386636734009 -2.854000058505335e-06 2.682387590408325 2.682386636734009 -2.854000058505335e-06 -2.682387590408325 -2.6823832988739014 4.798438549041748 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.981716632843018 pbc="T T T" +Na 2.68238664 1.46553409 0.00000000 -0.00066871 -0.00434875 -0.00017926 +Na 0.00000145 3.33290124 0.00000000 0.00129549 0.00526277 -0.00006117 +Au 2.68238902 4.79843426 0.00000000 -0.00062678 -0.00091401 0.00024043 +3 +Lattice="2.7466530799865723 -0.0 2.7466530799865723 2.7466530799865723 0.0 -2.7466530799865723 -2.7466530799865723 4.428336143493652 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.84933853149414 pbc="T T T" +Tb 2.74665236 1.28121054 0.00000000 0.00077316 -0.00629274 0.00010444 +Tb -0.00000078 3.14712572 0.00000000 -0.00029446 0.00585157 0.00003070 +Au -0.00000078 0.00000000 0.00000000 -0.00047871 0.00044117 -0.00013515 +3 +Lattice="2.599689245223999 -0.0 2.599689245223999 2.599689245223999 -0.0 -2.599689245223999 -2.599689245223999 4.531321048736572 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.958259582519531 pbc="T T T" +Tb 0.00000000 3.02088189 0.00000000 -0.00121152 -0.00107504 -0.00001291 +Au 2.59968925 4.54360437 0.00000000 0.00034333 0.02116412 0.00015729 +Au 2.59968925 1.49815965 0.00000000 0.00086819 -0.02008909 -0.00014438 +3 +Lattice="-2.1373140811920166 -0.0 -2.1373140811920166 0.0 -3.99231219291687 -0.0 -3.222073793411255 1.996156096458435 5.3593878746032715" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.853475570678711 pbc="T T T" +Te -0.15934214 -0.00000006 0.15934226 -0.00046696 -0.00131505 -0.00075822 +Te -2.70114493 -0.00000006 2.70114517 -0.00081438 0.00178056 -0.00213026 +Au -2.49890065 -1.99615610 0.36158663 0.00128134 -0.00046550 0.00288846 +3 +Lattice="-2.942390203475952 -0.0 -2.942390203475952 2.942390203475952 -2.942390203475952 0.0 -2.9322898387908936 -2.9322898387908936 2.9322898387908936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.00949764251709 pbc="T T T" +Te -0.12759317 -0.12759317 0.12759317 0.02833360 0.03179304 -0.03374879 +Te -0.84646934 -3.78885961 0.84646934 -0.02907315 -0.03084670 0.03545688 +Au -1.95822644 -1.95822644 -0.98416388 0.00073952 -0.00094634 -0.00170808 +3 +Lattice="-2.7744226455688477 0.0 -2.7744226455688477 2.7744226455688477 -2.7744226455688477 -0.0 -3.0072882175445557 -3.0072882175445557 3.0072882175445557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.790247917175293 pbc="T T T" +Au -1.85851419 -1.85851419 -0.91590720 -0.00504874 -0.00798853 0.01194350 +Au -2.84314346 -0.06872085 -2.70570064 0.00618149 0.00868324 -0.01310530 +I -1.08005035 -3.85447288 1.08005154 -0.00113276 -0.00069469 0.00116177 +3 +Lattice="-2.024902582168579 0.0 -2.024902582168579 2.024902582168579 -2.024902582168579 0.0 -4.250955104827881 -4.250955104827881 4.250955104827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.139591217041016 pbc="T T T" +Ta -0.03008109 -0.03008109 0.03008109 0.02412933 0.02755533 -0.01927318 +Ta -2.12892127 -4.15382385 2.12892127 -0.02549093 -0.02599868 0.01973762 +Au -2.09195232 -2.09195232 0.06704988 0.00136161 -0.00155662 -0.00046445 +3 +Lattice="2.2710392475128174 0.0 2.2710392475128174 2.2710392475128174 -0.0 -2.2710392475128174 -2.2710392475128174 5.769856929779053 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.649993896484375 pbc="T T T" +Hf 2.27103853 1.86804545 0.00000000 -0.00232721 0.00212416 0.00281520 +Hf -0.00000064 3.90181136 0.00000000 0.00056239 -0.00361101 -0.00184761 +Au -0.00000064 0.00000000 0.00000000 0.00176482 0.00148686 -0.00096759 +3 +Lattice="-2.3017899990081787 0.0 -2.3017899990081787 2.3017899990081787 -2.3017899990081787 -0.0 -3.961815595626831 -3.961815595626831 3.961815595626831" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.871152877807617 pbc="T T T" +Zr -2.33325958 -0.03147023 -2.27031898 -0.02717979 -0.03167810 0.02674324 +Zr -1.84247541 -4.14426613 1.84247673 0.02790277 0.02805567 -0.02494076 +Au -2.08786750 -2.08786821 -0.21392117 -0.00072298 0.00362242 -0.00180248 +3 +Lattice="2.2891595363616943 -0.0 2.2891595363616943 2.2891595363616943 0.0 -2.2891595363616943 -2.2891595363616943 4.279506683349609 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.99283504486084 pbc="T T T" +Li 2.28915882 1.34136248 0.00000000 -0.00261015 0.01236075 -0.00131372 +Li -0.00000065 2.93814683 0.00000000 0.00148136 -0.01520629 0.00207173 +Au -0.00000065 4.27950811 2.28915954 0.00112880 0.00284550 -0.00075801 +3 +Lattice="2.0116827487945557 0.0 2.0116827487945557 2.0116827487945557 0.0 -2.0116827487945557 -2.0116827487945557 6.178964614868164 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.55636978149414 pbc="T T T" +Ag 2.01168203 2.06646442 0.00000000 0.00031779 0.01035134 0.00072605 +Ag -0.00000057 4.11250019 0.00000000 -0.00096748 -0.00975853 0.00170815 +Au -0.00000057 0.00000000 0.00000000 0.00064968 -0.00059282 -0.00243421 +2 +Lattice="2.0050289630889893 0.0 2.0050289630889893 2.0050289630889893 -2.0050289630889893 -0.0 3.5199804306030273 1.5149513483047485 -1.5149513483047485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.814906597137451 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 0.00094200 0.00441990 -0.00452204 +Au 3.76501918 -0.24503879 0.24503879 -0.00094201 -0.00441990 0.00452206 +3 +Lattice="-2.25699520111084 -0.0 -2.25699520111084 2.25699520111084 -2.25699520111084 0.0 -3.968517780303955 -3.968517780303955 3.968517780303955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.831940174102783 pbc="T T T" +Hg -2.11228514 -2.11228514 -0.14470957 0.00292362 0.00366291 -0.00094037 +Hg -3.93140435 -3.93140435 3.93140507 -0.00081506 0.00006821 -0.00042048 +Au -1.89334714 -4.15034246 1.89334774 -0.00210855 -0.00373110 0.00136086 +3 +Lattice="-2.3493921756744385 -0.0 -2.3493921756744385 -0.0 -3.322777032852173 0.0 -0.9603971242904663 1.6613885164260864 3.3097894191741943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.727792739868164 pbc="T T T" +Au -1.88639379 -1.66138911 -0.46299747 -0.00021272 0.00162182 -0.00117294 +O -3.24263859 -1.66138911 0.89324737 -0.00095559 -0.00830301 0.00009447 +O -1.49054599 -0.00000052 1.49054706 0.00116829 0.00668118 0.00107846 +3 +Lattice="-2.1404623985290527 -0.0 -2.1404623985290527 2.1404623985290527 -2.1404623985290527 -0.0 -3.6659231185913086 -3.6659231185913086 3.6659231185913086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.389479637145996 pbc="T T T" +Ga -1.73046148 -3.87092328 1.73046148 -0.00056928 0.00140048 0.00058146 +Au -1.98921812 -1.98921752 -0.15124436 0.00211753 0.00081126 -0.00196223 +Au -3.61216736 -3.61216664 3.61216736 -0.00154825 -0.00221174 0.00138079 +3 +Lattice="2.0522379875183105 -0.0 2.0522379875183105 2.0522379875183105 -0.0 -2.0522379875183105 -2.0522379875183105 6.038397312164307 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.460857391357422 pbc="T T T" +Ta 0.00000000 4.02559900 0.00000000 -0.00016728 0.00219733 -0.00113810 +Au 2.05223799 5.98303747 0.00000000 0.00022136 -0.00403231 -0.00057944 +Au 2.05223799 2.06815982 0.00000000 -0.00005410 0.00183505 0.00171754 +3 +Lattice="2.4059646129608154 -0.0 2.4059646129608154 2.4059646129608154 -0.0 -2.4059646129608154 -2.4059646129608154 5.095867156982422 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.779010772705078 pbc="T T T" +Nd 2.40596414 1.97975910 0.00000000 0.00022501 0.00461968 -0.00077994 +Nd -0.00000068 3.11610818 0.00000000 -0.00192582 -0.00280458 0.00151998 +Au -0.00000068 0.00000000 0.00000000 0.00170082 -0.00181511 -0.00074004 +2 +Lattice="2.3713886737823486 0.0 2.3713886737823486 2.3713886737823486 0.0 -2.3713886737823486 -0.0 3.353651285171509 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.361628532409668 pbc="T T T" +Sc 2.37138796 1.67682564 0.00000000 0.00007661 -0.00088029 0.00032478 +Au -0.00000067 0.00000000 0.00000000 -0.00007661 0.00088026 -0.00032479 +3 +Lattice="1.9718506336212158 -0.0 1.9718506336212158 1.9718506336212158 0.0 -1.9718506336212158 -1.9718506336212158 4.377096652984619 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.087677001953125 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00285368 -0.00146155 0.00602331 +O 1.97185063 1.18426073 0.00000000 0.00946754 0.00266349 0.00336676 +O 0.00000000 3.19283605 0.00000000 -0.01232125 -0.00120187 -0.00939006 +3 +Lattice="-1.8700802326202393 9.999999717180685e-10 -1.8700799942016602 -3.000000026176508e-09 -4.251168251037598 9.999999717180685e-10 -2.077577590942383 2.125584125518799 3.947657585144043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.91056251525879 pbc="T T T" +W -3.93727422 -2.12558413 2.06719685 -0.00119247 0.00099326 0.00571126 +W -2.01879191 -0.00000001 2.01879525 -0.00087101 -0.00376401 -0.00740426 +Au -1.93924439 -2.12558413 0.06916735 0.00206350 0.00277075 0.00169297 +3 +Lattice="-2.2961390018463135 0.0 -2.2961390018463135 2.2961390018463135 -2.2961390018463135 -0.0 -2.683826208114624 -2.683826208114624 2.683826208114624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.279329299926758 pbc="T T T" +B -1.02383900 -3.31997752 1.02383900 -0.00290602 -0.00247081 -0.00020334 +Au -1.82264876 -1.82264805 -0.47349033 0.00235387 -0.00060014 0.00000610 +Au -4.81730747 -2.52116776 0.22502930 0.00055221 0.00307095 0.00019719 +3 +Lattice="-1.9807329177856445 0.0 -1.9807329177856445 0.0 -2.7996184825897217 -0.0 -3.920069456100464 1.3998092412948608 5.9008026123046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.839974403381348 pbc="T T T" +Au -2.57241416 -1.39980924 0.59168208 0.00284483 -0.00038108 -0.00364199 +Au -0.05476433 0.00000000 0.05476517 -0.00201427 -0.00097323 0.00271460 +Se -3.27362394 0.00000000 3.27362490 -0.00083054 0.00135431 0.00092740 +3 +Lattice="2.308364152908325 -0.0 2.308364152908325 2.308364152908325 0.0 -2.308364152908325 -2.308364152908325 5.76323127746582 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.521202087402344 pbc="T T T" +Zr 2.30836344 1.84107625 0.00000000 -0.00100767 0.00746132 0.00141835 +Zr -0.00000065 3.92215514 0.00000000 0.00163493 -0.00832059 -0.00125512 +Au -0.00000065 0.00000000 0.00000000 -0.00062726 0.00085926 -0.00016323 +2 +Lattice="2.825709581375122 -8.879999882083212e-07 2.8257100582122803 2.8257100582122803 -2.825709581375122 -8.879999882083212e-07 3.767613649368286 0.9419044852256775 -0.9419031739234924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.433096885681152 pbc="T T T" +Sb 0.00000000 0.00000000 0.00000000 0.00008765 -0.00113749 0.00041052 +Au 4.70951653 -0.94190300 0.94190300 -0.00008765 0.00113748 -0.00041052 +3 +Lattice="2.565068483352661 -0.0 2.565068483352661 2.565068483352661 0.0 -2.565068483352661 -2.565068483352661 10.506144523620605 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.9658856391906738 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00101843 -0.00223681 0.00105701 +Xe 2.56506848 2.97306752 0.00000000 0.00115725 0.03056952 0.00293197 +Xe 0.00000000 7.53307724 0.00000000 -0.00217569 -0.02833273 -0.00398900 +3 +Lattice="-1.9604958295822144 0.0 -1.9604958295822144 0.0 -3.738452911376953 -0.0 -1.9860676527023315 1.8692264556884766 3.946563482284546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.243587493896484 pbc="T T T" +Ru -3.86997008 -1.86922801 1.90947497 -0.12402536 0.00050908 0.12071183 +Ru -2.05413699 -0.00000163 2.05413795 0.12202094 -0.00236731 -0.12078501 +Au -1.96901977 -1.86922801 0.00852470 0.00200437 0.00185824 0.00007323 +3 +Lattice="1.991564154624939 0.0 1.991564154624939 1.991564154624939 0.0 -1.991564154624939 -1.991564154624939 6.809742450714111 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.545997619628906 pbc="T T T" +Na 0.00000000 4.53982830 0.00000000 -0.00026695 -0.00066881 0.00030815 +Au 0.00000000 0.03776946 0.00000000 0.00097312 -0.01768443 0.00134830 +Au 1.99156415 2.23214436 0.00000000 -0.00070617 0.01835322 -0.00165644 +2 +Lattice="2.287139415740967 -7.190000133050489e-07 2.287139892578125 2.287139892578125 -2.287139415740967 -7.190000133050489e-07 3.0495195388793945 0.7623804211616516 -0.7623793482780457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.26473617553711 pbc="T T T" +Au 3.81189871 -0.76237923 0.76237923 0.00124007 -0.00125561 0.00002075 +N -0.00000065 0.00000065 -0.00000065 -0.00124009 0.00125562 -0.00002078 +3 +Lattice="-2.587711811065674 -0.0 -2.587711811065674 2.587711811065674 -2.587711811065674 -0.0 -5.982369422912598 -5.982369422912598 5.982369422912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.09846830368042 pbc="T T T" +Au -2.85669398 -2.85669398 0.26898313 -0.00208667 -0.00217248 0.00291374 +Xe -0.12609522 -0.12609522 0.12609632 0.01176765 0.01052135 -0.01072735 +Xe -2.99958062 -5.58729267 2.99958181 -0.00968096 -0.00834885 0.00781366 +3 +Lattice="2.446040153503418 0.0 2.446040153503418 2.446040153503418 0.0 -2.446040153503418 -2.446040153503418 6.145007133483887 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.907163619995117 pbc="T T T" +Tl 2.44603944 5.90625286 0.00000000 0.00014726 -0.00931603 -0.00111139 +Tl 2.44603944 2.28708792 0.00000000 0.00227574 0.00936429 0.00165231 +Au -0.00000069 4.09667063 0.00000000 -0.00242302 -0.00004826 -0.00054092 +3 +Lattice="-1.9180675745010376 -0.0 -1.9180675745010376 -0.0 -3.7768261432647705 0.0 -3.11311674118042 1.8884130716323853 5.031184196472168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.224137306213379 pbc="T T T" +Au -2.31641698 -1.88841379 0.39834979 -0.00098045 0.00002212 0.00568997 +Se -0.11695202 -0.00000070 0.11695257 0.03725262 0.00111115 -0.04052503 +Se -2.59781408 -0.00000070 2.59781456 -0.03627212 -0.00113327 0.03483510 +2 +Lattice="1.9573537111282349 -0.0 1.9573537111282349 1.9573537111282349 -1.9573537111282349 0.0 4.000154495239258 2.0428006649017334 -2.0428006649017334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.203476905822754 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 -0.00067443 -0.00414003 -0.00352112 +Au 3.95743108 0.04272353 -0.04272353 0.00067444 0.00414002 0.00352110 +3 +Lattice="-2.538473606109619 0.0 -2.538473606109619 2.538473606109619 -2.538473606109619 0.0 -3.212207078933716 -3.212207078933716 3.212207078933716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.183197021484375 pbc="T T T" +Zr -1.29531467 -3.83378744 1.29531467 -0.00186147 0.00165299 0.00191854 +Au -1.94594169 -1.94594097 -0.59253192 0.00621118 0.00496813 -0.00644409 +Au -3.18316126 -3.18316054 3.18316126 -0.00434966 -0.00662111 0.00452556 +3 +Lattice="-2.1590514183044434 -0.0 -2.1590514183044434 2.1590514183044434 -2.1590514183044434 -0.0 -3.5630648136138916 -3.5630648136138916 3.5630648136138916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.451118469238281 pbc="T T T" +Al -0.03061452 -2.18966532 -2.12843633 0.01174383 0.01026201 -0.01033979 +Al -1.62507796 -3.78412890 1.62507856 -0.01352651 -0.01017208 0.00922650 +Au -1.90737200 -1.90737140 -0.25167885 0.00178267 -0.00008993 0.00111328 +2 +Lattice="2.110365867614746 -0.0 2.110365867614746 2.110365867614746 0.0 -2.110365867614746 0.0 2.9845080375671387 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.188103199005127 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00015247 -0.00052664 0.00066922 +F 2.11036587 1.49225402 0.00000000 0.00015247 0.00052664 -0.00066922 +3 +Lattice="2.560640335083008 -0.0 2.560640335083008 2.560640335083008 -0.0 -2.560640335083008 -2.560640335083008 4.264303207397461 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.120930671691895 pbc="T T T" +In 0.00000000 2.84286904 0.00000000 -0.00039873 -0.00134471 0.00027326 +Au 0.00000000 0.00316290 0.00000000 0.00006836 0.01165202 0.00001517 +Au 2.56064034 1.41827190 0.00000000 0.00033039 -0.01030733 -0.00028843 +2 +Lattice="3.4317023754119873 -1.0779999684018549e-06 3.4317028522491455 3.4317028522491455 -3.4317023754119873 -1.0779999684018549e-06 4.575603485107422 1.1439017057418823 -1.1439000368118286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.9177165031433105 pbc="T T T" +Rb 0.00000000 0.00000000 0.00000000 -0.00007167 0.00104545 -0.00033899 +Au 5.71950436 -1.14390087 1.14390087 0.00007167 -0.00104545 0.00033899 +3 +Lattice="2.5035324096679688 0.0 2.5035324096679688 2.5035324096679688 0.0 -2.5035324096679688 -2.5035324096679688 4.358071327209473 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.406206130981445 pbc="T T T" +Zr 0.00000000 2.90538073 0.00000000 -0.00017434 -0.00047489 0.00050608 +Au 0.00000000 0.01440457 0.00000000 -0.00276894 0.04177584 -0.00083300 +Au 2.50353241 1.43828583 0.00000000 0.00294328 -0.04130094 0.00032691 +3 +Lattice="-2.011655807495117 0.0 -2.011655807495117 -0.0 -4.084496021270752 0.0 -2.0383200645446777 2.042248010635376 4.049975872039795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.575185775756836 pbc="T T T" +Ag -4.04888010 -2.04224801 2.03722477 0.00466217 0.00068080 -0.00456184 +Ag -2.03052688 0.00000000 2.03052735 -0.00466603 -0.00069005 0.00596359 +Au -2.02054334 -2.04224801 0.00888809 0.00000386 0.00000924 -0.00140175 +3 +Lattice="-3.0515034198760986 0.0 -3.0515034198760986 3.0515034198760986 -3.0515034198760986 0.0 -2.093191146850586 -2.093191146850586 2.093191146850586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.795889854431152 pbc="T T T" +Gd 0.39189544 0.39189544 -0.39189544 -0.04839910 -0.04836741 0.05287161 +Gd -0.77018887 -3.82169247 0.77018887 0.04643808 0.04740762 -0.05237770 +Au -1.71489847 -1.71489847 -1.33660507 0.00196102 0.00095977 -0.00049391 +3 +Lattice="-2.7360610961914062 0.0 -2.7360610961914062 2.7360610961914062 -2.7360610961914062 0.0 -2.6914138793945312 -2.6914138793945312 2.6914138793945312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.161489486694336 pbc="T T T" +Au -1.80915797 -1.80915797 -0.92690235 0.00358097 -0.00048709 -0.00056933 +Se -0.10088265 -0.10088265 0.10088342 -0.03233986 -0.03433065 0.03203266 +Se -0.78137219 -3.51743317 0.78137290 0.02875891 0.03481776 -0.03146338 +3 +Lattice="-2.5217580795288086 0.0 -2.5217580795288086 2.5217580795288086 -2.5217580795288086 -0.0 -3.315711498260498 -3.315711498260498 3.315711498260498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.908121109008789 pbc="T T T" +Pm -2.35186291 0.16989413 -2.69165158 0.00422891 0.00741592 -0.00313666 +Pm -1.53978121 -4.06154013 1.53978288 -0.00232263 -0.00612493 0.00286597 +Au -1.94582200 -1.94582307 -0.57593429 -0.00190629 -0.00129100 0.00027068 +3 +Lattice="-2.2380146980285645 -0.0 -2.2380146980285645 0.0 -3.84340763092041 -0.0 -2.9246060848236084 1.921703815460205 5.162621021270752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.318367004394531 pbc="T T T" +Sb -0.15532047 0.00000000 0.15532047 0.01514442 -0.00072422 -0.01413319 +Sb -2.54042101 0.00000000 2.54042101 -0.01648602 0.00224706 0.01484975 +Au -2.46687818 -1.92170382 0.22886339 0.00134158 -0.00152285 -0.00071658 +3 +Lattice="-1.9318126440048218 0.0 -1.9318126440048218 1.9318126440048218 -1.9318126440048218 0.0 -3.6356258392333984 -3.6356258392333984 3.6356258392333984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.625061988830566 pbc="T T T" +Cu -3.57964206 -3.57964206 3.57964206 0.00355390 0.00341455 -0.00272555 +Cu -1.83579624 -3.76760888 1.83579624 -0.00451824 -0.00448771 0.00443460 +Au -1.85581255 -1.85581255 -0.07600019 0.00096435 0.00107313 -0.00170910 +3 +Lattice="2.477236032485962 -0.0 2.477236032485962 2.477236032485962 -0.0 -2.477236032485962 -2.477236032485962 5.118849277496338 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.640669822692871 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 -0.00095064 -0.00196444 -0.00131651 +Au 2.47723603 1.88506162 0.00000000 0.00105956 0.00001007 0.00201322 +Au 0.00000000 3.23378754 0.00000000 -0.00010892 0.00195439 -0.00069670 +3 +Lattice="2.4167640209198 0.0 2.4167640209198 2.4167640209198 0.0 -2.4167640209198 -2.4167640209198 4.407780647277832 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.938142776489258 pbc="T T T" +Mg 0.00000000 2.93852115 0.00000000 -0.00228207 -0.00087010 0.00058952 +Au 2.41676402 4.36292076 0.00000000 0.00215347 0.00485753 -0.00015239 +Au 2.41676402 1.51412165 0.00000000 0.00012859 -0.00398742 -0.00043713 +2 +Lattice="3.129842758178711 -9.840000529948156e-07 3.129843235015869 3.129843235015869 -3.129842758178711 -9.840000529948156e-07 4.173123836517334 1.0432815551757812 -1.043280005455017" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.87689733505249 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 -0.00035653 0.00032517 0.00635345 +Au 5.21640491 -1.04328108 1.04328108 0.00035653 -0.00032517 -0.00635345 +3 +Lattice="-2.832333564758301 -0.0 -2.832333564758301 2.832333564758301 -2.832333564758301 0.0 -2.6689300537109375 -2.6689300537109375 2.6689300537109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.164905548095703 pbc="T T T" +Sb -0.83517438 -3.66750717 0.83517438 -0.00103856 0.00246085 0.00012819 +Au -1.81667221 -1.81667149 -1.01566124 -0.02547318 -0.02716377 0.02403045 +Au -0.01708010 -0.01707930 0.01708010 0.02651170 0.02470293 -0.02415863 +3 +Lattice="-1.961747646331787 0.0 -1.961747646331787 -0.0 -4.125499725341797 0.0 -2.012857437133789 2.0627498626708984 3.974605083465576" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.444019317626953 pbc="T T T" +Mo -1.99582016 0.00000000 1.99582052 -0.00151114 0.00285949 -0.00099891 +Au -1.99931872 -2.06274986 0.03757129 0.00796130 0.00031298 -0.00345391 +Au -3.95406938 -2.06274986 1.99232197 -0.00645018 -0.00317248 0.00445283 +3 +Lattice="-2.404191255569458 0.0 -2.404191255569458 0.0 -3.4001433849334717 -0.0 -2.334920883178711 1.7000716924667358 4.73911190032959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.122674942016602 pbc="T T T" +Eu 0.17410503 0.00000000 -0.17410503 -0.00234848 -0.00012996 -0.00201245 +Eu -2.53211594 0.00000000 2.53211594 0.00462444 -0.00208317 -0.00108735 +Au -2.38110113 -1.70007169 -0.02309016 -0.00227595 0.00221313 0.00309983 +3 +Lattice="-3.3312532901763916 -0.0 -3.3312532901763916 3.3312532901763916 -3.3312532901763916 -0.0 -1.9459491968154907 -1.9459491968154907 1.9459491968154907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.583189964294434 pbc="T T T" +Pb -1.75906765 -1.75906765 -1.57218468 0.00121719 0.00260500 0.00031180 +Au -1.62162459 -1.62162459 1.62162554 -0.00022171 -0.00134701 0.00097106 +Au -0.51120663 -3.84245992 0.51120758 -0.00099545 -0.00125799 -0.00128286 +3 +Lattice="2.131951332092285 -0.0 2.131951332092285 2.131951332092285 -0.0 -2.131951332092285 -2.131951332092285 5.9551262855529785 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.11739444732666 pbc="T T T" +Ge 2.13195086 1.85975158 0.00000000 0.00085920 0.00212170 -0.00061492 +Ge -0.00000060 4.09537458 0.00000000 -0.00106663 -0.00336387 0.00076576 +Au 2.13195086 0.00000000 -2.13195133 0.00020744 0.00124215 -0.00015084 +3 +Lattice="-2.078022003173828 -0.0 -2.078022003173828 0.0 -3.421454429626465 0.0 -2.2949600219726562 1.7107272148132324 4.372982025146484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.950069427490234 pbc="T T T" +Zn -2.22264791 0.00000000 2.22264791 -0.00076994 0.00058228 0.00101506 +Au -2.22446799 -1.71072721 0.14644587 -0.07995015 0.00039347 0.08082403 +Au -4.29885006 -1.71072721 2.22082782 0.08072010 -0.00097575 -0.08183910 +3 +Lattice="2.61649227142334 0.0 2.61649227142334 2.61649227142334 0.0 -2.61649227142334 -2.61649227142334 4.58851432800293 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.556525230407715 pbc="T T T" +Nd 0.00000000 3.05901051 0.00000000 0.00001109 -0.00022957 0.00128469 +Au 0.00000000 0.02424565 0.00000000 -0.00120044 0.00020576 -0.00207866 +Au 2.61649227 1.50526106 0.00000000 0.00118935 0.00002377 0.00079396 +2 +Lattice="2.5114669799804688 0.0 2.5114669799804688 2.5114669799804688 0.0 -2.5114669799804688 0.0 3.551771402359009 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.9569730758667 pbc="T T T" +Eu 2.51146650 1.77588570 0.00000000 -0.00022030 0.00058557 -0.00012680 +Au -0.00000071 0.00000000 0.00000000 0.00022029 -0.00058557 0.00012680 +3 +Lattice="-1.9808756113052368 -0.0 -1.9808756113052368 1.9808756113052368 -1.9808756113052368 -0.0 -3.9957492351531982 -3.9957492351531982 3.9957492351531982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.510133743286133 pbc="T T T" +Ru -2.00354218 -3.98441720 2.00354218 -0.00229125 -0.00045095 -0.00041441 +Au -2.02546906 -2.02546835 0.04459340 -0.08028337 -0.08253764 0.08507688 +Au -3.96249080 -5.94336605 1.98161519 0.08257464 0.08298858 -0.08466244 +3 +Lattice="-2.566331624984741 -0.0 -2.566331624984741 -0.0 -3.629340410232544 0.0 -5.75502872467041 1.814670205116272 8.32136058807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.9690794944763184 pbc="T T T" +Au -3.62923002 -1.81467021 1.06290030 -0.00161566 -0.00208818 0.00047024 +Xe -0.23774973 0.00000000 0.23775165 0.01989552 -0.00067301 -0.01790972 +Xe -4.45437860 0.00000000 4.45438051 -0.01827984 0.00276121 0.01743951 +3 +Lattice="2.2509493827819824 0.0 2.2509493827819824 2.2509493827819824 -0.0 -2.2509493827819824 -2.2509493827819824 5.63466739654541 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.633718013763428 pbc="T T T" +Cd 2.25094891 1.79395747 0.00000000 0.00148112 -0.00288241 -0.00057722 +Cd -0.00000064 3.84071016 0.00000000 0.00000900 -0.00003292 -0.00077499 +Au 2.25094891 0.00000000 -2.25094938 -0.00149012 0.00291533 0.00135221 +3 +Lattice="-2.5028798580169678 -0.0 -2.5028798580169678 2.5028798580169678 -2.5028798580169678 -0.0 -2.8347768783569336 -2.8347768783569336 2.8347768783569336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.53018569946289 pbc="T T T" +Au -1.81530070 -1.81530070 -0.68757838 -0.00289868 -0.00254551 0.00256287 +Au -2.79869556 -2.79869556 2.79869628 0.00411981 0.00059091 -0.00379758 +S -1.05555820 -3.55843806 1.05555892 -0.00122115 0.00195458 0.00123471 +3 +Lattice="-1.922652244567871 0.0 -1.922652244567871 0.0 -4.079683303833008 -0.0 -2.0674514770507812 2.039841651916504 3.9901037216186523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.53827476501465 pbc="T T T" +Tc -2.01918459 0.00000000 2.01918459 -0.00289248 -0.00075307 -0.00086232 +Au -1.99242711 -2.03984165 0.06977494 0.00926066 0.00237025 -0.00641483 +Au -3.96859431 -2.03984165 2.04594207 -0.00636817 -0.00161717 0.00727722 +3 +Lattice="-2.7512495517730713 0.0 -2.7512495517730713 2.7512495517730713 -2.7512495517730713 0.0 -2.9005680084228516 -2.9005680084228516 2.9005680084228516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.779412746429443 pbc="T T T" +Au -1.88393915 -1.88393915 -0.86730951 0.00516533 -0.00147593 0.00259132 +Cl -0.22724445 -0.22724445 0.22724523 0.04169802 0.04007097 -0.04148641 +Cl -0.78938442 -3.54063392 0.78938526 -0.04686333 -0.03859502 0.03889506 +3 +Lattice="2.05564022064209 0.0 2.05564022064209 2.05564022064209 0.0 -2.05564022064209 -2.05564022064209 5.797544479370117 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.46170425415039 pbc="T T T" +Al 2.05563951 1.87785482 0.00000000 -0.00127079 0.00568355 0.00197315 +Al -0.00000058 3.91968966 0.00000000 0.00120926 -0.00415440 -0.00268092 +Au -0.00000058 0.00000000 0.00000000 0.00006152 -0.00152917 0.00070778 +3 +Lattice="-1.9544137716293335 0.0 -1.9544137716293335 0.0 -3.998823404312134 -0.0 -2.04856276512146 1.999411702156067 4.002976417541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.86111068725586 pbc="T T T" +Li -2.01718020 0.00000000 2.01718020 -0.00022650 -0.00075358 0.00084472 +Au -2.01418686 -1.99941170 0.05977311 -0.01663614 0.00083000 0.01729523 +Au -3.97458744 -1.99941170 2.02017355 0.01686262 -0.00007642 -0.01813995 +3 +Lattice="-2.0428647994995117 0.0 -2.0428647994995117 2.0428647994995117 -2.0428647994995117 0.0 -3.4634604454040527 -3.4634604454040527 3.4634604454040527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.018917083740234 pbc="T T T" +Be -1.62801886 -3.67088270 1.62801886 -0.00152898 -0.00186234 0.00008227 +Au -1.97940671 -1.97940588 -0.06345798 0.00950447 0.00761035 -0.00672251 +Au -3.31949568 -3.31949472 3.31949568 -0.00797549 -0.00574801 0.00664022 +2 +Lattice="2.481257200241089 -0.0 2.481257200241089 2.481257200241089 -0.0 -2.481257200241089 -0.0 3.508988857269287 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.736156940460205 pbc="T T T" +Yb 2.48125648 1.75449443 0.00000000 0.00196231 -0.00082921 0.00043605 +Au -0.00000070 0.00000000 0.00000000 -0.00196231 0.00082922 -0.00043605 +2 +Lattice="3.5428121089935303 -1.1130000530101825e-06 3.5428125858306885 3.5428125858306885 -3.5428121089935303 -1.1130000530101825e-06 4.723748683929443 1.1809371709823608 -1.1809355020523071" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.041531562805176 pbc="T T T" +Cs 0.00000000 0.00000000 0.00000000 -0.00215989 0.00046214 0.00460086 +Au 5.90468693 -1.18093801 1.18093801 0.00215989 -0.00046214 -0.00460086 +2 +Lattice="2.820561170578003 -8.860000093591225e-07 2.820561647415161 2.820561647415161 -2.820561170578003 -8.860000093591225e-07 3.760749101638794 0.9401882290840149 -0.9401868581771851" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.27763843536377 pbc="T T T" +Sn 0.00000000 0.00000000 0.00000000 -0.00031641 -0.00089010 0.00023276 +Au 4.70093584 -0.94018698 0.94018698 0.00031642 0.00089010 -0.00023276 +3 +Lattice="-2.0424387454986572 -0.0 -2.0424387454986572 -0.0 -4.130427837371826 0.0 -1.966357707977295 2.065213918685913 4.008796215057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72771644592285 pbc="T T T" +Nb -1.99171746 0.00000000 1.99171746 -0.00189501 0.00020955 -0.00017391 +Au -2.02672005 -2.06521392 -0.01571878 0.03360729 0.00247808 -0.02982976 +Au -3.99915361 -2.06521392 1.95671499 -0.03171226 -0.00268764 0.03000366 +3 +Lattice="2.4219863414764404 0.0 2.4219863414764404 2.4219863414764404 -0.0 -2.4219863414764404 -2.4219863414764404 4.254348278045654 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.07174015045166 pbc="T T T" +Au 2.42198586 4.24333477 0.00000000 -0.00235397 0.00063256 -0.00369842 +Au 2.42198586 1.42912948 0.00000000 0.00113548 -0.00205025 0.00274198 +S -0.00000069 2.83623195 0.00000000 0.00121847 0.00141772 0.00095643 +3 +Lattice="2.555213689804077 0.0 2.555213689804077 2.555213689804077 -0.0 -2.555213689804077 -2.555213689804077 4.418499946594238 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.296937942504883 pbc="T T T" +Lu 0.00000000 2.94566751 0.00000000 0.00246257 0.00044671 -0.00097765 +Au 2.55521369 4.40685797 0.00000000 -0.00070621 -0.00501749 0.00247257 +Au 2.55521369 1.48447716 0.00000000 -0.00175635 0.00457076 -0.00149490 +3 +Lattice="1.9591625928878784 -0.0 1.9591625928878784 1.9591625928878784 -0.0 -1.9591625928878784 -1.9591625928878784 6.322855472564697 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83157730102539 pbc="T T T" +Mo 0.00000000 4.21523666 0.00000000 0.00022278 -0.00201118 0.00150559 +Au 1.95916259 6.25232267 0.00000000 -0.00078952 0.00223979 -0.00365366 +Au 1.95916259 2.17815065 0.00000000 0.00056675 -0.00022858 0.00214807 +3 +Lattice="2.114292860031128 0.0 2.114292860031128 2.114292860031128 0.0 -2.114292860031128 -2.114292860031128 9.162341117858887 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.76325798034668 pbc="T T T" +Au 0.00000000 0.60388404 0.00000000 -0.00016057 -0.01060721 0.00119232 +Au 2.11429286 2.45022869 0.00000000 0.00032472 0.01312910 -0.00074481 +Kr 0.00000000 6.10822678 0.00000000 -0.00016409 -0.00252192 -0.00044751 +3 +Lattice="-2.346834659576416 0.0 -2.346834659576416 0.0 -3.318964958190918 -0.0 -3.5054171085357666 1.659482479095459 5.852252006530762" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.381256103515625 pbc="T T T" +Au -2.73302889 -1.65948248 0.38619488 0.00051436 0.00281309 -0.00172415 +Br -0.33238462 0.00000000 0.33238527 0.00037281 -0.00467232 -0.00410622 +Br -2.78683829 0.00000000 2.78683901 -0.00088719 0.00185925 0.00583038 +3 +Lattice="2.4036872386932373 -0.0 2.4036872386932373 2.4036872386932373 0.0 -2.4036872386932373 -2.4036872386932373 5.002103805541992 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.123077392578125 pbc="T T T" +Eu 2.40368652 1.91461372 0.00000000 -0.00037168 -0.00114690 -0.00221476 +Eu -0.00000068 3.08749008 0.00000000 -0.00035285 0.00350785 0.00173230 +Au -0.00000068 0.00000000 0.00000000 0.00072453 -0.00236093 0.00048246 +2 +Lattice="2.167046308517456 -0.0 2.167046308517456 2.167046308517456 -0.0 -2.167046308517456 0.0 3.0646743774414062 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.266973495483398 pbc="T T T" +Cr 2.16704583 1.53233719 0.00000000 0.00002005 0.00056608 -0.00038612 +Au -0.00000061 0.00000000 0.00000000 -0.00002007 -0.00056606 0.00038611 +3 +Lattice="-2.349900484085083 -0.0 -2.349900484085083 -0.0 -3.3232603073120117 0.0 -1.9164196252822876 1.6616301536560059 4.26632022857666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.88590145111084 pbc="T T T" +Al -2.06091380 0.00000000 2.06091380 -0.00034312 0.00109370 0.00015721 +Au -2.26684070 -1.66163015 -0.08305980 0.00712433 -0.00110053 -0.00710019 +Au -4.20488739 -1.66163015 1.85498691 -0.00678121 0.00000682 0.00694299 +3 +Lattice="-3.5442957878112793 0.0 -3.5442957878112793 3.5442957878112793 -3.5442957878112793 0.0 -1.6737093925476074 -1.6737093925476074 1.6737093925476074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.003564834594727 pbc="T T T" +Na -1.63357162 -1.63357162 1.63357162 0.01443852 0.01569266 -0.01659430 +Na 0.02548792 -3.51880789 -0.02548792 -0.01548096 -0.01369457 0.01622622 +Au -1.73933506 -1.73933506 -1.80496085 0.00104246 -0.00199813 0.00036808 +3 +Lattice="1.9607270956039429 0.0 1.9607270956039429 1.9607270956039429 -0.0 -1.9607270956039429 -1.9607270956039429 6.210046768188477 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.510055541992188 pbc="T T T" +Ir 0.00000000 4.14003038 0.00000000 -0.00106173 0.00042869 -0.00211516 +Au 1.96072710 6.16226339 0.00000000 0.00103405 0.00679839 0.00271251 +Au 1.96072710 2.11779737 0.00000000 0.00002767 -0.00722709 -0.00059736 +3 +Lattice="1.9049168825149536 0.0 1.9049168825149536 1.9049168825149536 -0.0 -1.9049168825149536 -1.9049168825149536 6.605679035186768 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.896371841430664 pbc="T T T" +W 1.90491641 2.18906331 0.00000000 0.00265323 -0.01415179 -0.00012511 +W -0.00000054 4.41661596 0.00000000 -0.00471253 0.01468367 -0.00061738 +Au -0.00000054 0.00000000 0.00000000 0.00205926 -0.00053188 0.00074248 +3 +Lattice="2.3368077278137207 0.0 2.3368077278137207 2.3368077278137207 0.0 -2.3368077278137207 -2.3368077278137207 4.169013977050781 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.181718826293945 pbc="T T T" +Cr 0.00000000 2.77934361 0.00000000 0.00104743 0.00105482 -0.00044452 +Au 2.33680773 4.13310909 0.00000000 0.00115995 0.00609062 -0.00010107 +Au 2.33680773 1.42557776 0.00000000 -0.00220737 -0.00714548 0.00054559 +3 +Lattice="-2.440335273742676 -0.0 -2.440335273742676 0.0 -3.4511566162109375 -0.0 -3.0185165405273438 1.7255783081054688 5.4588518142700195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.190645217895508 pbc="T T T" +Lu -0.18955345 0.00000000 0.18955345 0.00287010 0.00000360 0.00055416 +Lu -2.63623691 0.00000000 2.63623691 -0.00054954 -0.00003999 -0.00303341 +Au -2.63306284 -1.72557831 0.19272749 -0.00232055 0.00003639 0.00247926 +2 +Lattice="1.9759260416030884 -0.0 1.9759260416030884 1.9759260416030884 -1.9759260416030884 0.0 3.9370839595794678 1.9611577987670898 -1.9611577987670898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.871108055114746 pbc="T T T" +Ir 0.00000000 0.00000000 0.00000000 -0.00183906 -0.00032993 -0.00043761 +Au 3.94446802 -0.00738411 0.00738411 0.00183907 0.00032994 0.00043762 +3 +Lattice="-2.174346923828125 0.0 -2.174346923828125 0.0 -2.962695598602295 -0.0 -3.114321231842041 1.4813477993011475 5.288668155670166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.116822242736816 pbc="T T T" +Ge -0.08730863 0.00000000 0.08730863 0.00042243 0.00045330 -0.00021946 +Ge -2.71368718 0.00000000 2.71368718 0.00139871 -0.00124977 -0.00035452 +Au -2.48767138 -1.48134780 0.31332451 -0.00182114 0.00079646 0.00057398 +3 +Lattice="2.6825904846191406 0.0 2.6825904846191406 2.6825904846191406 0.0 -2.6825904846191406 -2.6825904846191406 5.294864654541016 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.462285995483398 pbc="T T T" +Ba 0.00000000 3.52990961 0.00000000 0.00172955 -0.00140716 0.00114758 +Au 0.00000000 0.29145622 0.00000000 -0.00045825 -0.00443681 -0.00077713 +Au 2.68259048 1.47349858 0.00000000 -0.00127131 0.00584398 -0.00037045 +3 +Lattice="2.7109427452087402 -0.0 2.7109427452087402 2.7109427452087402 -0.0 -2.7109427452087402 -2.7109427452087402 4.665210723876953 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.069828987121582 pbc="T T T" +La 0.00000000 3.11014152 0.00000000 -0.00179402 -0.00007958 -0.00124691 +Au 2.71094275 4.68827438 0.00000000 0.00377618 0.00144671 0.00280743 +Au 2.71094275 1.53200829 0.00000000 -0.00198216 -0.00136711 -0.00156053 +3 +Lattice="-1.9467271566390991 -0.0 -1.9467271566390991 -0.0 -3.95499849319458 0.0 -1.9687680006027222 1.97749924659729 3.9154951572418213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.41010093688965 pbc="T T T" +Re -3.87519312 -1.97749758 1.92846656 -0.01019403 0.00163064 0.01567899 +Re -2.00172281 0.00000163 2.00172329 0.01056897 -0.00009898 -0.01912256 +Au -1.95407403 -1.97749758 0.00734734 -0.00037493 -0.00153166 0.00344356 +3 +Lattice="-3.3500499725341797 0.0 -3.3500499725341797 3.3500499725341797 -3.3500499725341797 -0.0 -1.86990487575531 -1.86990487575531 1.86990487575531" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.048410415649414 pbc="T T T" +Ce -0.12992029 -3.47996926 0.12992029 0.00213039 -0.00031044 0.00202376 +Au -1.42833459 -1.42833364 -1.92171538 -0.00096546 -0.00046360 -0.00145506 +Au -0.31165102 -0.31165007 0.31165102 -0.00116493 0.00077404 -0.00056870 +3 +Lattice="-2.67673921585083 0.0 -2.67673921585083 2.67673921585083 -2.67673921585083 -0.0 -3.926764965057373 -3.926764965057373 3.926764965057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.709504127502441 pbc="T T T" +Y -0.20513700 -0.20513700 0.20513700 -0.04885277 -0.04665104 0.04720031 +Y -1.52046120 -4.19720030 1.52046120 0.04971298 0.04083009 -0.04528465 +Au -2.20116854 -2.20116854 -0.47557047 -0.00086020 0.00582096 -0.00191566 +3 +Lattice="-2.6001460552215576 0.0 -2.6001460552215576 0.0 -3.677163600921631 -0.0 -1.9089899063110352 1.8385818004608154 4.509135723114014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.804366111755371 pbc="T T T" +Ca -2.13937449 0.00000000 2.13937449 -0.00118236 -0.00104155 0.00119669 +Au -2.34483671 -1.83858180 -0.25530928 0.00061788 0.00072521 -0.00099348 +Au -0.02492241 0.00000000 0.02492241 0.00056447 0.00031633 -0.00020318 +2 +Lattice="1.9145587682724 0.0 1.9145587682724 1.9145587682724 0.0 -1.9145587682724 0.0 4.316079139709473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.918876647949219 pbc="T T T" +Mo 1.91455829 2.15803957 0.00000000 -0.00000647 -0.00228237 -0.00178203 +Au -0.00000054 0.00000000 0.00000000 0.00000650 0.00228237 0.00178204 +2 +Lattice="1.9221020936965942 -0.0 1.9221020936965942 1.9221020936965942 -0.0 -1.9221020936965942 -0.0 4.432460784912109 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.645332336425781 pbc="T T T" +P 1.92210162 2.21623015 0.00000000 -0.00068038 0.00273565 -0.00018325 +Au -0.00000054 -0.00000038 0.00000000 0.00068038 -0.00273564 0.00018326 +2 +Lattice="2.951650857925415 -9.280000199396454e-07 2.9516513347625732 2.9516513347625732 -2.951650857925415 -9.280000199396454e-07 3.9355993270874023 0.983948826789856 -0.9839473962783813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.871220588684082 pbc="T T T" +Sm 0.00000000 0.00000000 0.00000000 -0.00081389 -0.00022700 0.00133820 +Au 4.91945076 -0.98385155 0.98385155 0.00081388 0.00022702 -0.00133818 +2 +Lattice="2.5224449634552 -0.0 2.5224449634552 2.5224449634552 0.0 -2.5224449634552 -0.0 3.5672760009765625 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.500585556030273 pbc="T T T" +Ca 2.52244425 1.78363800 0.00000000 -0.00018397 -0.00077925 -0.00005395 +Au -0.00000071 0.00000000 0.00000000 0.00018399 0.00077925 0.00005395 +3 +Lattice="-2.5924556255340576 -0.0 -2.5924556255340576 -0.0 -3.6662895679473877 -0.0 -4.217368125915527 1.8331447839736938 6.809823989868164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.860500812530518 pbc="T T T" +Au -3.13409209 -1.83314478 0.54163837 0.00144709 -0.00135020 0.00181239 +I -4.92229223 -1.83314478 2.32983851 0.00248474 -0.00106535 -0.00113954 +I -5.56326008 0.00000000 5.56326199 -0.00393183 0.00241554 -0.00067287 +3 +Lattice="2.257122039794922 0.0 2.257122039794922 2.257122039794922 0.0 -2.257122039794922 -2.257122039794922 6.3402628898620605 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.8689069747924805 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00029382 0.00033185 0.00039384 +Cl 2.25712204 1.61062229 0.00000000 0.00208634 -0.00178963 0.00092277 +Cl 0.00000000 4.72964048 0.00000000 -0.00238016 0.00145778 -0.00131662 +3 +Lattice="-1.9988194704055786 0.0 -1.9988194704055786 1.9988194704055786 -1.9988194704055786 0.0 -3.8325371742248535 -3.8325371742248535 3.8325371742248535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.272480964660645 pbc="T T T" +Cu -1.88875175 -3.88757062 1.88875175 0.00043470 -0.00117049 0.00020035 +Au -2.01554155 -2.01554084 0.01672194 0.00261009 0.00387787 -0.00366272 +Au -3.76078153 -3.76078081 3.76078153 -0.00304480 -0.00270735 0.00346237 +3 +Lattice="1.9514209032058716 0.0 1.9514209032058716 1.9514209032058716 -0.0 -1.9514209032058716 -1.9514209032058716 5.930995941162109 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.578886032104492 pbc="T T T" +Ir 1.95142043 2.09319758 0.00000000 -0.00064442 0.00140145 -0.00054955 +Ir -0.00000055 3.83779836 0.00000000 0.00021117 -0.00437295 0.00006775 +Au -0.00000055 0.00000000 0.00000000 0.00043324 0.00297152 0.00048181 +3 +Lattice="2.6291658878326416 1.0499999802959792e-07 2.6291656494140625 2.6291658878326416 1.0499999802959792e-07 -2.6291656494140625 -2.6291658878326416 4.300477504730225 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.060029983520508 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 -0.00127795 -0.00062159 -0.00136039 +Au 2.62916565 1.46444654 0.00000000 0.00187276 0.00149357 0.00143023 +Au -0.00000008 2.83603120 0.00000000 -0.00059480 -0.00087196 -0.00006984 +3 +Lattice="1.9380216598510742 -0.0 1.9380216598510742 1.9380216598510742 0.0 -1.9380216598510742 -1.9380216598510742 5.075904846191406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.888859748840332 pbc="T T T" +H 0.00000000 3.38393593 0.00000000 -0.00206069 -0.00081136 0.00216194 +Au 1.93802166 4.77925920 0.00000000 0.00005130 -0.00120343 -0.00064903 +Au 1.93802166 1.98861253 0.00000000 0.00200940 0.00201481 -0.00151291 +3 +Lattice="-1.974348783493042 -0.0 -1.974348783493042 1.974348783493042 -1.974348783493042 0.0 -3.8031842708587646 -3.8031842708587646 3.8031842708587646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.473844528198242 pbc="T T T" +Co -1.87734020 -3.85168839 1.87734044 -0.00127760 -0.00154737 0.00147010 +Au -1.99562967 -1.99562919 0.02128125 -0.00997612 -0.01124135 0.01110405 +Au -1.75905061 -5.70774746 3.73339963 0.01125371 0.01278874 -0.01257420 +3 +Lattice="-1.9807066917419434 -0.0 -1.9807066917419434 -0.0 -3.9419426918029785 0.0 -2.0342354774475098 1.9709713459014893 4.014942169189453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.406956672668457 pbc="T T T" +Rh -2.01639271 0.00000000 2.01639271 -0.00017227 -0.00166879 -0.00041383 +Au -2.01644874 -1.97097135 0.03574210 0.00995701 0.00018050 -0.00802794 +Au -3.99704313 -1.97097135 2.01633644 -0.00978476 0.00148828 0.00844176 +3 +Lattice="2.719073534011841 -0.0 2.719073534011841 2.719073534011841 -0.0 -2.719073534011841 -2.719073534011841 5.4796953201293945 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.489011764526367 pbc="T T T" +La 2.71907282 1.67732859 0.00000000 -0.00280221 0.00186044 0.00113592 +La -0.00000077 3.80236673 0.00000000 0.00195936 -0.00385705 -0.00087173 +Au -0.00000077 0.00000000 0.00000000 0.00084285 0.00199660 -0.00026420 +3 +Lattice="1.9719372987747192 0.0 1.9719372987747192 1.9719372987747192 0.0 -1.9719372987747192 -1.9719372987747192 6.019543170928955 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.495786666870117 pbc="T T T" +Pt 1.97193670 2.04661202 0.00000000 0.00153487 0.00437762 -0.00047993 +Pt -0.00000056 3.97292757 0.00000000 -0.00068435 -0.00466472 -0.00076225 +Au -1.97193789 6.01954126 0.00000000 -0.00085056 0.00028708 0.00124218 +3 +Lattice="-2.0061542987823486 0.0 -2.0061542987823486 -0.0 -2.8370914459228516 0.0 -2.8732821941375732 1.4185457229614258 4.879436492919922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.810626029968262 pbc="T T T" +Ni -2.58423901 0.00000000 2.58423901 -0.00088738 -0.00034535 -0.00046351 +Au -2.39080596 -1.41854572 0.38465178 -0.00103161 -0.00123566 0.00091484 +Au -4.78382635 -1.41854572 2.77767229 0.00191902 0.00158102 -0.00045133 +2 +Lattice="2.9482500553131104 -9.269999736716272e-07 2.9482505321502686 2.9482505321502686 -2.9482500553131104 -9.269999736716272e-07 3.9310476779937744 0.9827980995178223 -0.9827967286109924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.590707778930664 pbc="T T T" +Eu 0.00000000 0.00000000 0.00000000 0.00092411 -0.00152423 0.00018543 +Au 4.91377449 -0.98272651 0.98272651 -0.00092411 0.00152423 -0.00018542 +3 +Lattice="-2.1516780853271484 0.0 -2.1516780853271484 0.0 -4.061481952667236 -0.0 -2.4099929332733154 2.030740976333618 4.561671257019043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.447028160095215 pbc="T T T" +Te -2.32388878 0.00000102 2.32388878 0.00323549 -0.00387436 0.00392061 +Au -2.11328888 -2.03074002 -0.03838923 0.03177738 0.00220059 -0.03666344 +Au -0.12449582 0.00000102 0.12449582 -0.03501283 0.00167377 0.03274284 +3 +Lattice="-2.6050050258636475 -0.0 -2.6050050258636475 -0.0 -3.6839375495910645 0.0 -1.923399806022644 1.8419687747955322 4.528404712677002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.416133880615234 pbc="T T T" +Eu -2.15060234 0.00000000 2.15060234 -0.00279920 -0.00063343 0.00211954 +Au -2.35962415 -1.84196877 -0.24538083 -0.00937849 -0.00064121 0.01254276 +Au -0.01818080 0.00000000 0.01818080 0.01217768 0.00127464 -0.01466230 +3 +Lattice="-2.011021375656128 0.0 -2.011021375656128 0.0 -2.8440167903900146 -0.0 -3.293452262878418 1.4220083951950073 5.304473400115967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579450607299805 pbc="T T T" +P -2.86597562 0.00000000 2.86597562 0.00041840 0.00162376 0.00204825 +Au -2.49063826 -1.42200840 0.47961694 -0.00398076 -0.00166484 -0.00020324 +Au -5.25233412 -1.42200840 3.24131298 0.00356236 0.00004109 -0.00184504 +2 +Lattice="2.011942148208618 0.0 2.011942148208618 2.011942148208618 -0.0 -2.011942148208618 -0.0 4.180611610412598 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.51445484161377 pbc="T T T" +Nb 2.01194167 2.09030581 0.00000000 0.00099039 0.00081001 -0.00065967 +Au -0.00000057 0.00000000 0.00000000 -0.00099039 -0.00081001 0.00065965 +3 +Lattice="-2.067462921142578 0.0 -2.067462921142578 2.067462921142578 -2.067462921142578 0.0 -3.9183168411254883 -3.9183168411254883 3.9183168411254883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.470000267028809 pbc="T T T" +Ti -1.92305720 -3.99051952 1.92305720 -0.00145702 -0.00037331 -0.00001050 +Au -2.03984070 -2.03983998 -0.02762229 -0.00054544 -0.00154106 0.00028804 +Au -3.87373662 -3.87373614 3.87373662 0.00200247 0.00191437 -0.00027753 +3 +Lattice="-1.8439089059829712 -0.0 -1.8439089059829712 -0.0 -4.252037048339844 0.0 -2.0858237743377686 2.126018524169922 3.92973256111145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.117284774780273 pbc="T T T" +Mo -3.92616439 -2.12601662 2.08225608 -0.00101071 0.00322420 0.00449067 +Mo -2.00875354 0.00000181 2.00875449 0.00106568 -0.00443400 -0.00489122 +Au -1.92454708 -2.12601662 0.08063902 -0.00005497 0.00120981 0.00040056 +3 +Lattice="-2.5404868125915527 0.0 -2.5404868125915527 0.0 -3.592780590057373 -0.0 -2.8953540325164795 1.7963902950286865 5.435840606689453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.069079399108887 pbc="T T T" +Bi -2.83137321 -1.79639030 0.29088846 -0.00981514 -0.00155350 0.00940320 +Bi -5.26324129 -1.79639030 2.72275662 0.00955459 -0.00021451 -0.00834515 +Au -2.77706385 0.00000000 2.77706599 0.00026055 0.00176801 -0.00105807 +3 +Lattice="-1.9984285831451416 -9.99999993922529e-09 -1.9984285831451416 -3.2999999177718564e-08 -3.2870633602142334 3.099999901223782e-08 -2.457371473312378 1.6435316801071167 4.4558000564575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.359550476074219 pbc="T T T" +Cu -2.30439115 -0.00000085 2.30439115 -0.00177765 -0.00062563 0.00169755 +Au -2.23935866 -1.64353251 0.24092998 0.00733179 -0.00057271 -0.00706861 +Au -4.36785221 -1.64353251 2.36942363 -0.00555414 0.00119835 0.00537106 +3 +Lattice="-2.0081377029418945 -0.0 -2.0081377029418945 2.0081377029418945 -2.0081377029418945 -0.0 -4.312906265258789 -4.312906265258789 4.312906265258789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.21352767944336 pbc="T T T" +Nb -0.03166345 -2.03980017 -1.97647357 -0.00028396 0.00273824 0.00003110 +Nb -2.17422748 -4.18236399 2.17422795 -0.00014672 -0.00161608 -0.00089427 +Au -2.10701418 -2.10701346 0.09887717 0.00043065 -0.00112214 0.00086319 +3 +Lattice="-2.904484272003174 -0.0 -2.904484272003174 2.904484272003174 -2.904484272003174 0.0 -2.871281623840332 -2.871281623840332 2.871281623840332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.925156593322754 pbc="T T T" +Sb -0.10224622 -3.00672960 -2.80223680 -0.11496789 -0.11389513 0.11354495 +Sb -0.84377956 -3.74826312 0.84378082 0.11853756 0.11438893 -0.11391750 +Au -1.92525506 -1.92525423 -0.97922802 -0.00356968 -0.00049381 0.00037255 +2 +Lattice="2.533254623413086 0.0 2.533254623413086 2.533254623413086 0.0 -2.533254623413086 0.0 3.5825724601745605 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.118611335754395 pbc="T T T" +Pr 2.53325391 1.79128623 0.00000000 0.00069518 0.00038617 0.00067470 +Au -0.00000072 0.00000000 0.00000000 -0.00069521 -0.00038616 -0.00067469 +3 +Lattice="-3.293501377105713 -0.0 -3.293501377105713 3.293501377105713 -3.293501377105713 -0.0 -1.9145549535751343 -1.9145549535751343 1.9145549535751343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.968535423278809 pbc="T T T" +Y -0.17853624 -3.47203660 0.17853624 -0.00143629 0.00140326 -0.00168781 +Au -1.41692638 -1.41692543 -1.87657499 0.00062908 -0.00141429 0.00055247 +Au -0.31909239 -0.31909147 0.31909239 0.00080720 0.00001102 0.00113537 +3 +Lattice="2.001431703567505 -0.0 2.001431703567505 2.001431703567505 -0.0 -2.001431703567505 -2.001431703567505 5.508070945739746 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.81187915802002 pbc="T T T" +Ni 0.00000000 3.67204714 0.00000000 -0.00031644 0.00084194 -0.00111816 +Au 2.00143170 5.37262154 0.00000000 0.00042784 -0.00172712 0.00188868 +Au 2.00143170 1.97147250 0.00000000 -0.00011139 0.00088511 -0.00077052 +2 +Lattice="2.036036491394043 0.0 2.036036491394043 2.036036491394043 -0.0 -2.036036491394043 0.0 2.8793885707855225 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.634984493255615 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00057378 -0.00599110 -0.00134932 +O 2.03603649 1.43969429 0.00000000 -0.00057377 0.00599112 0.00134934 +3 +Lattice="1.8534711599349976 -0.0 1.8534711599349976 1.8534711599349976 -0.0 -1.8534711599349976 -1.8534711599349976 11.251261711120605 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.321331977844238 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00149991 -0.00018067 -0.00139758 +Se 1.85347116 3.12062430 0.00000000 -0.00092008 0.02649693 0.00085821 +Se 0.00000000 8.13063717 0.00000000 -0.00057984 -0.02631626 0.00053936 +3 +Lattice="-2.4912798404693604 0.0 -2.4912798404693604 0.0 -3.5232017040252686 -0.0 -1.8162033557891846 1.7616008520126343 4.307483196258545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.37297821044922 pbc="T T T" +Hf -2.04122829 0.00000000 2.04122829 -0.00087194 -0.00154377 0.00195692 +Au -2.25969815 -1.76160085 -0.23158155 0.00685123 -0.00111710 -0.00746515 +Au -0.00655513 0.00000000 0.00655513 -0.00597930 0.00266086 0.00550823 +3 +Lattice="-1.9301508665084839 0.0 -1.9301508665084839 -0.0 -3.5598559379577637 0.0 -1.9339255094528198 1.7799279689788818 3.8640763759613037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.839290618896484 pbc="T T T" +Cu -3.81451011 -1.77992797 1.88435984 -0.00308241 0.00021546 0.00295370 +Cu -1.98223281 0.00000000 1.98223329 0.00383275 0.00032624 -0.00117410 +Au -1.93140876 -1.77992797 0.00125840 -0.00075031 -0.00054171 -0.00177961 +2 +Lattice="1.9435784816741943 -0.0 1.9435784816741943 1.9435784816741943 0.0 -1.9435784816741943 0.0 2.7486350536346436 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.943867206573486 pbc="T T T" +H 1.94357789 1.37431753 0.00000000 -0.00133765 0.00208233 0.00040649 +Au -0.00000055 0.00000000 0.00000000 0.00133763 -0.00208233 -0.00040649 +3 +Lattice="1.997100830078125 0.0 1.997100830078125 1.997100830078125 -0.0 -1.997100830078125 -1.997100830078125 5.814229965209961 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.498767852783203 pbc="T T T" +Re 1.99710023 2.08521533 0.00000000 0.00116085 -0.01206660 -0.00170154 +Re -0.00000056 3.72901440 0.00000000 -0.00192579 0.01225783 0.00156786 +Au -0.00000056 0.00000000 0.00000000 0.00076495 -0.00019114 0.00013367 +3 +Lattice="-2.4216747283935547 -0.0 -2.4216747283935547 0.0 -3.4247756004333496 -0.0 -1.7977608442306519 1.7123878002166748 4.219435691833496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.071783065795898 pbc="T T T" +Au -2.22040248 -1.71238780 -0.20127144 -0.00562743 0.00096484 0.00494343 +Au -4.21273422 -1.71238780 1.79106033 0.00583864 -0.00016029 -0.00717812 +S -2.00573111 0.00000000 2.00573182 -0.00021116 -0.00080454 0.00223471 +2 +Lattice="2.855337381362915 -8.970000067165529e-07 2.8553378582000732 2.8553378582000732 -2.855337381362915 -8.970000067165529e-07 3.807116746902466 0.9517799019813538 -0.9517785906791687" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.387755393981934 pbc="T T T" +Te 0.00000000 0.00000000 0.00000000 -0.00503757 0.00005622 -0.00002256 +Au 4.75889587 -0.95177913 0.95177913 0.00503758 -0.00005621 0.00002255 +3 +Lattice="-3.30602765083313 0.0 -3.30602765083313 3.30602765083313 -3.30602765083313 0.0 -1.8760024309158325 -1.8760024309158325 1.8760024309158325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.499077796936035 pbc="T T T" +Er -0.14865798 -3.45468473 0.14865798 -0.00421565 0.00092886 0.00007769 +Au -1.41467512 -1.41467416 -1.89135265 0.00408774 -0.00010344 0.00138046 +Au -0.31266537 -0.31266445 0.31266537 0.00012792 -0.00082541 -0.00145814 +3 +Lattice="1.9723572731018066 -0.0 1.9723572731018066 1.9723572731018066 0.0 -1.9723572731018066 -1.9723572731018066 5.646650314331055 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.610700607299805 pbc="T T T" +Co 0.00000000 3.76443338 0.00000000 0.00306523 -0.00182789 0.00059051 +Au 1.97235727 5.51138926 0.00000000 -0.00030923 -0.02665100 -0.00095337 +Au 1.97235727 2.01747775 0.00000000 -0.00275604 0.02847877 0.00036285 +3 +Lattice="1.9729989767074585 0.0 1.9729989767074585 1.9729989767074585 0.0 -1.9729989767074585 -1.9729989767074585 6.0700883865356445 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.476551055908203 pbc="T T T" +Rh 0.00000000 4.04672575 0.00000000 0.00212010 0.00053301 -0.00075716 +Au 1.97299898 6.01535749 0.00000000 0.00039217 -0.03136636 0.00175187 +Au 1.97299898 2.07809353 0.00000000 -0.00251226 0.03083338 -0.00099472 +3 +Lattice="-2.0813326835632324 0.0 -2.0813326835632324 2.0813326835632324 -2.0813326835632324 0.0 -2.8526175022125244 -2.8526175022125244 2.8526175022125244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.352725982666016 pbc="T T T" +H -1.20796669 -3.28929877 1.20796669 0.00016234 -0.00157018 -0.00140092 +Au -1.84547234 -1.84547186 -0.23586018 0.00119724 0.00314945 -0.00065520 +Au -2.65179372 -2.65179300 2.65179372 -0.00135958 -0.00157925 0.00205611 +3 +Lattice="-2.4121203422546387 6.550000080096652e-07 -2.4121196269989014 2.4121203422546387 -2.4121196269989014 6.550000080096652e-07 -2.826353073120117 -2.826353073120117 2.826353073120117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.736322402954102 pbc="T T T" +Si -2.79607272 -2.79607272 2.79607272 0.03206356 0.03261925 -0.03625814 +Si -1.11047661 -3.52259612 1.11047721 -0.03290091 -0.03791880 0.04129861 +Au -1.74615824 -1.74615765 -0.66596133 0.00083739 0.00529964 -0.00504053 +3 +Lattice="-3.3554959297180176 -0.0 -3.3554959297180176 3.3554959297180176 -3.3554959297180176 0.0 -1.7895258665084839 -1.7895258665084839 1.7895258665084839" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.267641067504883 pbc="T T T" +Pm -0.07450909 -3.43000412 0.07450909 0.00096261 -0.00003398 -0.00006808 +Au -1.41675997 -1.41675901 -1.93873608 0.00045566 -0.00072600 -0.00047542 +Au -0.29826108 -0.29826015 0.29826108 -0.00141827 0.00075999 0.00054350 +2 +Lattice="2.1014668941497803 -0.0 2.1014668941497803 2.1014668941497803 -0.0 -2.1014668941497803 0.0 6.784750938415527 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0050277709960938 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00001154 0.00225285 0.00081593 +Kr 2.10146689 3.39237547 0.00000000 0.00001156 -0.00225285 -0.00081593 +3 +Lattice="-1.8556421995162964 0.0 -1.8556421995162964 -0.0 -2.6242713928222656 0.0 -2.285759687423706 1.3121356964111328 4.141401767730713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.118648529052734 pbc="T T T" +Au -1.99901426 -1.31213570 0.14337254 0.01399778 0.01636839 -0.00401854 +N -3.44468999 -1.31213570 1.58904839 -0.02181830 -0.01465864 0.00764589 +N -2.83909798 0.00000000 2.83909845 0.00782044 -0.00170976 -0.00362742 +3 +Lattice="-1.9377464056015015 0.0 -1.9377464056015015 -0.0 -2.740387201309204 0.0 -2.621161460876465 1.370193600654602 4.558907985687256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.888357162475586 pbc="T T T" +H -2.39335608 0.00000000 2.39335608 -0.00160186 0.00105678 0.00192496 +Au -2.37563848 -1.37019360 0.43789202 0.00240692 -0.00156018 -0.00410815 +Au -4.34882021 -1.37019360 2.41107392 -0.00080507 0.00050339 0.00218320 +3 +Lattice="-2.0359840393066406 0.0 -2.0359840393066406 2.0359840393066406 -2.0359840393066406 0.0 -3.5244498252868652 -3.5244498252868652 3.5244498252868652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.689814567565918 pbc="T T T" +Au -1.92304277 -1.92304277 -0.11294058 0.00653711 0.00818655 -0.00495875 +Au -5.49086857 -3.45488453 1.41890132 -0.00674042 -0.00738713 0.00694162 +F -1.67097175 -3.70695567 1.67097235 0.00020334 -0.00079936 -0.00198290 +3 +Lattice="-1.995790719985962 -0.0 -1.995790719985962 0.0 -4.09723424911499 -0.0 -1.9787006378173828 2.048617124557495 3.9744913578033447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.518661499023438 pbc="T T T" +W -1.98439693 -0.00000094 1.98439693 -0.00245954 -0.00098842 0.00101063 +Au -2.01017213 -2.04861808 0.01438136 0.00544015 0.00228184 -0.00166088 +Au -3.95441246 -2.04861808 1.95862186 -0.00298063 -0.00129342 0.00065017 +2 +Lattice="2.9545586109161377 -9.290000093642448e-07 2.954559087753296 2.954559087753296 -2.9545586109161377 -9.290000093642448e-07 3.939513921737671 0.9849557280540466 -0.984954297542572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.3092679977417 pbc="T T T" +Pm 0.00000000 0.00000000 0.00000000 0.00169432 0.00095227 -0.00032334 +Au 4.92431593 -0.98480195 0.98480195 -0.00169433 -0.00095227 0.00032334 +3 +Lattice="-2.7194294929504395 0.0 -2.7194294929504395 0.0 -3.845724105834961 -0.0 -2.511223793029785 1.9228620529174805 5.230653285980225" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.489418029785156 pbc="T T T" +La -0.10554806 0.00000000 0.10554806 0.00518635 -0.00086024 -0.00364358 +La -2.47507787 0.00000000 2.47507787 -0.00634073 -0.00097359 0.00301035 +Au -2.65002775 -1.92286205 -0.06940173 0.00115438 0.00183383 0.00063323 +3 +Lattice="-3.3245928287506104 -0.0 -3.3245928287506104 3.3245928287506104 -3.3245928287506104 0.0 -1.8463236093521118 -1.8463236093521118 1.8463236093521118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.025436401367188 pbc="T T T" +Tb -0.12268609 -3.44727802 0.12268609 0.00035482 -0.00128962 0.00032880 +Au -1.41592062 -1.41591966 -1.90867221 -0.00012233 0.00044302 0.00060342 +Au -0.30772084 -0.30771992 0.30772084 -0.00023247 0.00084660 -0.00093222 +3 +Lattice="-2.113450288772583 -0.0 -2.113450288772583 0.0 -2.988870143890381 -0.0 -5.393462181091309 1.4944350719451904 7.5069122314453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.755640029907227 pbc="T T T" +Au -2.78462958 -1.49443507 0.67117995 -0.00885949 0.00147075 0.00477719 +Au -0.42215544 0.00000000 0.42215604 0.00950365 -0.00011483 -0.00445455 +Kr -4.30012369 0.00000000 4.30012417 -0.00064415 -0.00135592 -0.00032264 +3 +Lattice="-3.3513236045837402 0.0 -3.3513236045837402 3.3513236045837402 -3.3513236045837402 0.0 -1.8272110223770142 -1.8272110223770142 1.8272110223770142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.940980911254883 pbc="T T T" +Pr -0.10103433 -3.45235705 0.10103433 0.00180107 0.00052083 0.00099717 +Au -1.42164409 -1.42164314 -1.92967951 -0.00097137 -0.00158959 -0.00102149 +Au -0.30453691 -0.30453596 0.30453691 -0.00082969 0.00106876 0.00002431 +2 +Lattice="2.038933038711548 0.0 2.038933038711548 2.038933038711548 -0.0 -2.038933038711548 0.0 2.883486270904541 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.769116401672363 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00174868 -0.00358034 -0.00122453 +C 2.03893304 1.44174314 0.00000000 0.00174869 0.00358032 0.00122451 +2 +Lattice="2.5530173778533936 -0.0 2.5530173778533936 2.5530173778533936 0.0 -2.5530173778533936 0.0 3.6104700565338135 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.914902687072754 pbc="T T T" +Ce 2.55301666 1.80523503 0.00000000 -0.00056113 -0.00078044 0.00097220 +Au -0.00000072 0.00000000 0.00000000 0.00056115 0.00078044 -0.00097220 +3 +Lattice="-1.9039700031280518 0.0 -1.9039700031280518 1.9039700031280518 -1.9039700031280518 0.0 -6.646167755126953 -6.646167755126953 6.646167755126953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.443765640258789 pbc="T T T" +Au -2.85004592 -2.85004592 0.94607651 -0.00122259 -0.00089626 0.00085835 +He -6.52785349 -6.52785349 6.52785397 -0.00691883 -0.00731583 0.00743914 +He -3.91443610 -5.81840611 3.91443658 0.00814143 0.00821209 -0.00829749 +2 +Lattice="2.5188148021698 -0.0 2.5188148021698 2.5188148021698 0.0 -2.5188148021698 -0.0 3.5621626377105713 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.583795547485352 pbc="T T T" +Pm 2.51881409 1.78108132 0.00000000 0.00095967 -0.00000843 -0.00010691 +Au -0.00000071 0.00000000 0.00000000 -0.00095969 0.00000843 0.00010691 +3 +Lattice="2.7390129566192627 0.0 2.7390129566192627 2.7390129566192627 -0.0 -2.7390129566192627 -2.7390129566192627 6.980403423309326 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.970396995544434 pbc="T T T" +Sr 2.73901224 1.76799774 0.00000000 0.00477758 0.24489462 -0.00247371 +Sr -0.00000077 5.21240568 0.00000000 -0.00225439 -0.24426770 0.00376514 +Au -0.00000077 0.00000000 0.00000000 -0.00252320 -0.00062690 -0.00129143 +3 +Lattice="1.9473938941955566 -0.0 1.9473938941955566 1.9473938941955566 0.0 -1.9473938941955566 -1.9473938941955566 6.305739402770996 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.810956954956055 pbc="T T T" +Re 0.00000000 4.20382595 0.00000000 -0.00364327 0.00125686 0.00002996 +Au 1.94739389 6.22897959 0.00000000 0.00174130 0.00290930 -0.00217674 +Au 1.94739389 2.17867208 0.00000000 0.00190189 -0.00416622 0.00214677 +3 +Lattice="-2.0328402519226074 -0.0 -2.0328402519226074 2.0328402519226074 -2.0328402519226074 0.0 -3.5819661617279053 -3.5819661617279053 3.5819661617279053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.928592681884766 pbc="T T T" +V -5.51862478 -3.48578477 1.45294499 0.00504002 -0.02212125 0.01144718 +V -1.80654502 -3.83938599 1.80654621 -0.00448263 0.01954241 -0.01382304 +Au -1.87160170 -1.87160230 -0.16123749 -0.00055739 0.00257885 0.00237589 +3 +Lattice="-1.788251280784607 0.0 -1.788251280784607 0.0 -7.018355369567871 -0.0 -3.8543717861175537 3.5091776847839355 5.642622947692871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.952214241027832 pbc="T T T" +Au -2.47695756 -3.50917816 0.68870682 0.00320870 0.00110338 0.00257621 +He -5.57955408 -3.50917816 3.79130340 -0.00723657 -0.00326630 0.00456427 +He -3.22873282 -0.00000056 3.22873330 0.00402788 0.00216292 -0.00714048 +3 +Lattice="-2.799088478088379 0.0 -2.799088478088379 2.799088478088379 -2.799088478088379 0.0 -2.7243309020996094 -2.7243309020996094 2.7243309020996094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.065916061401367 pbc="T T T" +Sn -0.88319224 -3.68227959 0.88319224 -0.00096755 0.00044863 0.00137999 +Au -1.82745051 -1.82744932 -0.97163785 -0.01047594 -0.01290362 0.01179893 +Au -0.01369157 -0.01369038 0.01369157 0.01144350 0.01245499 -0.01317892 +3 +Lattice="2.505021333694458 0.0 2.505021333694458 2.505021333694458 0.0 -2.505021333694458 -2.505021333694458 6.154781818389893 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.190681457519531 pbc="T T T" +Y 2.50502062 1.73624909 0.00000000 0.00201547 0.01642498 0.00022772 +Y -0.00000071 4.41853237 0.00000000 -0.00006090 -0.01320649 -0.00038223 +Au -0.00000071 0.00000000 0.00000000 -0.00195457 -0.00321846 0.00015452 +3 +Lattice="2.114506959915161 -0.0 2.114506959915161 2.114506959915161 -0.0 -2.114506959915161 -2.114506959915161 5.304293632507324 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.937045097351074 pbc="T T T" +Zn 0.00000000 3.53619599 0.00000000 -0.00059809 -0.00022731 -0.00079967 +Au 2.11450696 5.18270302 0.00000000 0.00020610 -0.00037949 -0.00046179 +Au 2.11450696 1.88968909 0.00000000 0.00039200 0.00060679 0.00126146 +2 +Lattice="1.9205741882324219 0.0 1.9205741882324219 1.9205741882324219 -1.9205741882324219 0.0 3.7504637241363525 1.8298895359039307 -1.8298895359039307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.438934326171875 pbc="T T T" +Fe 0.00000000 0.00000000 0.00000000 0.00199196 -0.00020000 -0.00205582 +Au 3.79580617 -0.04534231 0.04534231 -0.00199194 0.00020000 0.00205581 +3 +Lattice="-2.271040916442871 0.0 -2.271040916442871 -0.0 -3.2117366790771484 0.0 -2.9442787170410156 1.6058683395385742 5.215319633483887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.65226173400879 pbc="T T T" +Hf -0.03908027 0.00000000 0.03908027 0.00211566 -0.00261158 -0.00100918 +Hf -2.68078637 0.00000000 2.68078637 -0.00251571 0.00103052 0.00151840 +Au -2.49545360 -1.60586834 0.22441286 0.00040005 0.00158105 -0.00050922 +3 +Lattice="-2.0142595767974854 0.0 -2.0142595767974854 0.0 -4.102082252502441 -0.0 -2.041152238845825 2.0510411262512207 4.0554118156433105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.240601539611816 pbc="T T T" +Ag -2.03218746 0.00000000 2.03218746 0.00035692 -0.00041804 0.00052665 +Au -2.02636075 -2.05104113 0.01210123 -0.00751001 -0.00116698 0.00775245 +Au -4.05227375 -2.05104113 2.03801417 0.00715309 0.00158503 -0.00827909 +2 +Lattice="2.1199793815612793 0.0 2.1199793815612793 2.1199793815612793 -2.1199793815612793 -0.0 4.1148481369018555 1.9948686361312866 -1.9948686361312866" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.32681131362915 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 -0.00065480 -0.00123099 0.00117316 +Au 4.17740345 -0.06255537 0.06255537 0.00065479 0.00123098 -0.00117317 +2 +Lattice="2.3742496967315674 -0.0 2.3742496967315674 2.3742496967315674 -0.0 -2.3742496967315674 0.0 3.3576958179473877 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.514010429382324 pbc="T T T" +Hf 2.37424898 1.67884791 0.00000000 -0.00046482 -0.00080046 0.00005601 +Au -0.00000067 0.00000000 0.00000000 0.00046484 0.00080046 -0.00005601 +3 +Lattice="-1.962369441986084 0.0 -1.962369441986084 1.962369441986084 -1.962369441986084 -0.0 -4.176053524017334 -4.176053524017334 4.176053524017334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.801467895507812 pbc="T T T" +W -6.14142752 -4.17905855 2.21668983 0.01479308 0.00247596 -0.00740694 +W -2.12690711 -4.08927679 2.12690806 -0.01498670 -0.00409875 0.00785839 +Au -2.04614043 -2.04614091 0.08377211 0.00019361 0.00162277 -0.00045146 +3 +Lattice="-2.5867807865142822 -0.0 -2.5867807865142822 2.5867807865142822 -2.5867807865142822 -0.0 -3.1153950691223145 -3.1153950691223145 3.1153950691223145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.974836349487305 pbc="T T T" +Eu 2.75435305 -2.41920733 -0.16757286 -0.00588355 -0.00497060 0.00553160 +Eu -1.38224196 -3.96902132 1.38224125 0.00624415 0.00322388 -0.00413521 +Au -1.90072536 -1.90072393 -0.68605626 -0.00036059 0.00174671 -0.00139636 +3 +Lattice="-2.613328456878662 0.0 -2.613328456878662 -0.0 -3.695849657058716 -0.0 -1.394995927810669 1.847924828529358 4.008324146270752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.683608055114746 pbc="T T T" +Ga -0.02771456 0.00000000 0.02771456 -0.04419707 0.00061439 0.04578218 +Ga -1.77339125 0.00000000 1.77339125 0.04336829 0.00101970 -0.04808502 +Au -2.20721722 -1.84792483 -0.40611127 0.00082882 -0.00163410 0.00230284 +2 +Lattice="1.9167834520339966 -0.0 1.9167834520339966 1.9167834520339966 0.0 -1.9167834520339966 -0.0 4.211985111236572 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.983866691589355 pbc="T T T" +Re 1.91678298 2.10599232 0.00000000 -0.00371040 -0.00044405 -0.00144158 +Au -0.00000054 -0.00000027 0.00000000 0.00371045 0.00044406 0.00144163 +3 +Lattice="-2.503857135772705 -0.0 -2.503857135772705 0.0 -3.5409882068634033 -0.0 -1.829403281211853 1.7704941034317017 4.333260536193848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.407669067382812 pbc="T T T" +Zr -2.05422187 0.00000000 2.05422187 -0.00084869 -0.00064634 0.00109447 +Au -2.26907134 -1.77049410 -0.23478584 0.03211758 -0.00184000 -0.03143036 +Au -0.00996929 0.00000000 0.00996929 -0.03126888 0.00248633 0.03033588 +3 +Lattice="1.9924739599227905 0.0 1.9924739599227905 1.9924739599227905 0.0 -1.9924739599227905 -1.9924739599227905 5.540746212005615 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.501096725463867 pbc="T T T" +Au 1.99247348 5.44942284 0.00000000 -0.00006471 -0.00899416 -0.00077507 +Au 1.99247348 1.93823671 0.00000000 -0.00027766 0.00968441 0.00203015 +F -0.00000056 3.69382977 0.00000000 0.00034240 -0.00069019 -0.00125509 +3 +Lattice="-2.271918773651123 -0.0 -2.271918773651123 2.271918773651123 -2.271918773651123 -0.0 -3.9480459690093994 -3.9480459690093994 3.9480459690093994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.01800537109375 pbc="T T T" +Hf -0.02521844 -0.02521844 0.02521844 -0.02958218 -0.02993493 0.02803671 +Hf -1.84950602 -4.12142467 1.84950602 0.03053433 0.02766306 -0.02718634 +Au -2.07332158 -2.07332158 -0.19859719 -0.00095218 0.00227188 -0.00085036 +2 +Lattice="2.5841052532196045 -0.0 2.5841052532196045 2.5841052532196045 0.0 -2.5841052532196045 0.0 3.6544768810272217 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.425211429595947 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00058259 0.00248623 -0.00003747 +I 2.58410525 1.82723844 0.00000000 0.00058261 -0.00248623 0.00003748 +3 +Lattice="-2.020035982131958 -0.0 -2.020035982131958 2.020035982131958 -2.020035982131958 0.0 -4.086765289306641 -4.086765289306641 4.086765289306641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.516021728515625 pbc="T T T" +Ag -4.07838631 -4.07838631 4.07838631 -0.00204461 -0.00200178 0.00274242 +Ag -2.05954409 -4.07957983 2.05954409 0.00244042 0.00270479 -0.00214231 +Au -2.03560042 -2.03560042 0.01556452 -0.00039580 -0.00070301 -0.00060011 +2 +Lattice="1.9163850545883179 0.0 1.9163850545883179 1.9163850545883179 -1.9163850545883179 -0.0 3.8631248474121094 1.9467397928237915 -1.9467397928237915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.52879524230957 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 -0.00022673 -0.00180487 -0.00236738 +Au 3.84794760 0.01517736 -0.01517736 0.00022675 0.00180488 0.00236736 +3 +Lattice="-1.9806920289993286 -0.0 -1.9806920289993286 1.9806920289993286 -1.9806920289993286 -0.0 -4.013360500335693 -4.013360500335693 4.013360500335693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.263408660888672 pbc="T T T" +Os -2.01534295 -3.99603438 2.01534295 -0.00153046 0.00053392 -0.00187673 +Au -2.02590656 -2.02590585 0.04521448 0.00267814 0.00088818 0.00540489 +Au -3.98547125 -5.96616268 2.00477934 -0.00114766 -0.00142214 -0.00352810 +3 +Lattice="-2.9369428157806396 0.0 -2.9369428157806396 2.9369428157806396 -2.9369428157806396 0.0 -3.8337860107421875 -3.8337860107421875 3.8337860107421875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.498554229736328 pbc="T T T" +Ca -3.26353168 -0.32658964 -2.61035204 -0.02643375 -0.02692296 0.02716203 +Ca -1.25028503 -4.18722868 1.25028706 0.02670278 0.02605680 -0.02818500 +Au -2.25690842 -2.25690913 -0.68003243 -0.00026903 0.00086616 0.00102297 +3 +Lattice="-1.9861741065979004 0.0 -1.9861741065979004 1.9861741065979004 -1.9861741065979004 0.0 -4.018160343170166 -4.018160343170166 4.018160343170166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.743093490600586 pbc="T T T" +Ir -2.01671529 -4.00288820 2.01671529 -0.00086452 0.00131268 -0.00126675 +Au -2.01929569 -2.01929498 0.03312169 0.00889166 0.00764669 -0.00770433 +Au -2.01413465 -5.98648214 4.00030851 -0.00802715 -0.00895938 0.00897112 +3 +Lattice="2.651975631713867 0.0 2.651975631713867 2.651975631713867 0.0 -2.651975631713867 -2.651975631713867 5.701101779937744 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.104578971862793 pbc="T T T" +K 0.00000000 3.80073476 0.00000000 0.00121878 -0.00030325 0.00081768 +Au 0.00000000 0.74688733 0.00000000 -0.00209812 -0.00386091 -0.00319660 +Au 2.65197563 1.15348041 0.00000000 0.00087934 0.00416413 0.00237892 +3 +Lattice="2.558875799179077 0.0 2.558875799179077 2.558875799179077 0.0 -2.558875799179077 -2.558875799179077 5.617224216461182 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.681493759155273 pbc="T T T" +Er 2.55887508 1.59508777 0.00000000 0.00117165 -0.00079566 0.00076985 +Er -0.00000072 4.02213955 0.00000000 -0.00096312 0.00019135 0.00013602 +Au -0.00000072 5.61722565 2.55887604 -0.00020855 0.00060431 -0.00090586 +2 +Lattice="1.9540722370147705 0.0 1.9540722370147705 1.9540722370147705 0.0 -1.9540722370147705 -0.0 4.90934419631958 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.939241886138916 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00081274 -0.00112729 0.00161681 +Se 1.95407224 2.45467210 0.00000000 -0.00081274 0.00112729 -0.00161681 +3 +Lattice="-2.3316233158111572 1.8599999407342693e-07 -2.3316235542297363 -7.500000265281415e-08 -3.859466314315796 -3.1900000863060995e-07 -1.9873768091201782 1.929732322692871 4.319001197814941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.709367752075195 pbc="T T T" +Cd -0.01895150 -0.00000000 0.01895153 -0.01355292 -0.00047828 0.01419231 +Cd -2.08317447 -0.00000048 2.08317494 0.01089569 0.00094991 -0.01327369 +Au -2.21687460 -1.92973328 -0.11474863 0.00265723 -0.00047164 -0.00091862 +3 +Lattice="-2.502596378326416 0.0 -2.502596378326416 0.0 -3.5392167568206787 0.0 -3.1060290336608887 1.7696083784103394 5.608625411987305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.195405960083008 pbc="T T T" +Y -0.21665283 0.00000000 0.21665297 -0.00781927 -0.00216501 0.01149032 +Y -2.68823195 0.00000000 2.68823218 0.00862365 -0.00106002 -0.01162908 +Au -2.70374060 -1.76960838 0.20114441 -0.00080437 0.00322503 0.00013876 +3 +Lattice="-2.5905709266662598 0.0 -2.5905709266662598 -0.0 -3.663628578186035 -0.0 -1.9000580310821533 1.8318142890930176 4.490629196166992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.629693984985352 pbc="T T T" +Ho -2.13022947 0.00000000 2.13022947 0.00322073 -0.00187519 0.00076520 +Au -2.35144186 -1.83181429 -0.23912898 -0.00150095 0.00008924 0.00178307 +Au -4.49958801 -1.83181429 1.90901709 -0.00171977 0.00178596 -0.00254825 +3 +Lattice="-2.1892964839935303 0.0 -2.1892964839935303 2.1892964839935303 -2.1892964839935303 -0.0 -3.62715744972229 -3.62715744972229 3.62715744972229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.48074722290039 pbc="T T T" +Ge -1.68833852 -3.87763453 1.68833852 -0.00012106 -0.00048859 0.00191200 +Au -1.97578800 -1.97578740 -0.21350859 -0.01030286 -0.00800932 0.00789392 +Au -3.59018564 -3.59018493 3.59018564 0.01042391 0.00849792 -0.00980590 +2 +Lattice="2.6512484550476074 -8.330000014211691e-07 2.6512489318847656 2.6512489318847656 -2.6512484550476074 -8.330000014211691e-07 3.53499698638916 0.8837490081787109 -0.8837477564811707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.426203727722168 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 0.00169442 -0.00077434 0.00238877 +Au 4.41874695 -0.88375014 0.88375014 -0.00169442 0.00077433 -0.00238877 +3 +Lattice="-2.5157721042633057 0.0 -2.5157721042633057 0.0 -3.557781219482422 -0.0 -2.9422411918640137 1.778890609741211 5.458013534545898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.959884643554688 pbc="T T T" +Yb -0.22688347 0.00000000 0.22688347 -0.00790691 0.00135329 0.00659033 +Yb -2.57320166 0.00000000 2.57320166 0.00632583 -0.00093918 -0.01039455 +Au -2.65792871 -1.77889061 0.14215650 0.00158108 -0.00041413 0.00380421 +2 +Lattice="2.5054235458374023 0.0 2.5054235458374023 2.5054235458374023 -0.0 -2.5054235458374023 -0.0 3.543229818344116 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.720808982849121 pbc="T T T" +Gd 2.50542283 1.77161491 0.00000000 -0.00066734 0.00047238 -0.00041051 +Au -0.00000071 0.00000000 0.00000000 0.00066736 -0.00047238 0.00041049 +2 +Lattice="1.8458539247512817 -0.0 1.8458539247512817 1.8458539247512817 -0.0 -1.8458539247512817 -0.0 8.489144325256348 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.156680107116699 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +He 1.84585392 4.24457216 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.6093287467956543 0.0 -2.6093287467956543 2.6093287467956543 -2.6093287467956543 0.0 -1.940703272819519 -1.940703272819519 1.940703272819519" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.545209884643555 pbc="T T T" +Au -1.51667738 -1.51667738 -1.09265053 0.01346196 -0.00158767 -0.00120036 +F -2.83459592 -0.22526719 -2.38406086 -0.05808039 -0.05140680 0.04182185 +F -0.19875892 -2.80808759 0.19875965 0.04461846 0.05299441 -0.04062145 +3 +Lattice="-1.9541995525360107 -0.0 -1.9541995525360107 -0.0 -3.955550193786621 0.0 -1.9007351398468018 1.9777750968933105 3.8549346923828125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.035316467285156 pbc="T T T" +Li -0.03908646 0.00000000 0.03908646 0.00757239 0.00012006 -0.00822323 +Li -1.87946963 0.00000000 1.87946963 -0.00761469 0.00151868 0.00937118 +Au -1.93637776 -1.97777510 -0.01782174 0.00004230 -0.00163875 -0.00114796 +3 +Lattice="-1.9864447116851807 -0.0 -1.9864447116851807 1.9864447116851807 -1.9864447116851807 0.0 -3.7824859619140625 -3.7824859619140625 3.7824859619140625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.644613265991211 pbc="T T T" +Ni -1.85950875 -3.84595299 1.85950875 -0.00176756 -0.00094457 0.00016507 +Au -1.99319077 -1.99319029 0.00674606 -0.01843297 -0.01988861 0.02024212 +Au -3.71227145 -3.71227074 3.71227145 0.02020053 0.02083316 -0.02040723 +3 +Lattice="-1.9620509147644043 0.0 -1.9620509147644043 1.9620509147644043 -1.9620509147644043 0.0 -3.8742849826812744 -3.8742849826812744 3.8742849826812744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.939933776855469 pbc="T T T" +Mn -1.92883873 -3.89088917 1.92883897 -0.00039293 0.00008624 -0.00133173 +Au -2.01740122 -2.01740074 0.05535071 0.00568438 0.00317343 -0.00252664 +Au -3.80232716 -3.80232644 3.80232739 -0.00529146 -0.00325972 0.00385842 +3 +Lattice="2.107469320297241 -0.0 2.107469320297241 2.107469320297241 -0.0 -2.107469320297241 -2.107469320297241 5.593210220336914 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.966686248779297 pbc="T T T" +Ti 0.00000000 3.72880745 0.00000000 0.00099404 0.00057284 -0.00197215 +Au 2.10746932 5.51390123 0.00000000 -0.00091706 0.00146645 0.00112618 +Au 2.10746932 1.94371367 0.00000000 -0.00007698 -0.00203931 0.00084599 +2 +Lattice="1.961757779121399 -0.0 1.961757779121399 1.961757779121399 -1.961757779121399 0.0 3.9466826915740967 1.9849249124526978 -1.9849249124526978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.432589530944824 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 0.00009653 -0.00016256 -0.00427638 +Au 3.93509912 0.01158358 -0.01158358 -0.00009646 0.00016252 0.00427636 +3 +Lattice="-2.6224021911621094 -0.0 -2.6224021911621094 0.0 -3.7086336612701416 -0.0 -1.7421644926071167 1.8543168306350708 4.364566802978516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.063088417053223 pbc="T T T" +Tl -2.32898903 -1.85431683 -0.29341239 -0.00209449 -0.00004382 0.00111996 +Au -4.34149551 -1.85431683 1.71909404 -0.00131201 -0.00015026 0.00044988 +Au -2.05864692 0.00000000 2.05864787 0.00340650 0.00019408 -0.00156983 +3 +Lattice="-2.490443706512451 -0.0 -2.490443706512451 2.490443706512451 -2.490443706512451 -0.0 -3.264690399169922 -3.264690399169922 3.264690399169922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.30089569091797 pbc="T T T" +Hf -1.34631181 -3.83675480 1.34631181 0.00064086 0.00106739 0.00276552 +Au -1.95761049 -1.95760977 -0.53283334 0.01039132 0.00786369 -0.00891273 +Au -3.22545695 -3.22545624 3.22545695 -0.01103214 -0.00893107 0.00614723 +2 +Lattice="2.7736802101135254 0.0 2.7736802101135254 2.7736802101135254 -0.0 -2.7736802101135254 0.0 3.922588586807251 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3340349197387695 pbc="T T T" +Ba 2.77367949 1.96129429 0.00000000 -0.00096075 -0.00059436 0.00011455 +Au -0.00000078 0.00000000 0.00000000 0.00096075 0.00059436 -0.00011454 +3 +Lattice="-2.2687623500823975 -0.0 -2.2687623500823975 2.2687623500823975 -2.2687623500823975 -0.0 -2.1983609199523926 -2.1983609199523926 2.1983609199523926" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.128745079040527 pbc="T T T" +Au -1.48904121 -1.48904121 -0.77972043 0.00269223 -0.00235267 -0.00141789 +N -0.19393472 -2.46269703 -2.07482696 -0.00147336 0.00969189 -0.00208416 +N -0.51538539 -2.78414750 0.51538599 -0.00121881 -0.00733921 0.00350201 +3 +Lattice="-3.295316219329834 -0.0 -3.295316219329834 3.295316219329834 -3.295316219329834 -0.0 -1.8875315189361572 -1.8875315189361572 1.8875315189361572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.086495399475098 pbc="T T T" +Yb -0.15991695 -3.45523214 0.15991695 0.00202934 0.00032978 -0.00058485 +Au -1.41302860 -1.41302776 -1.88228750 -0.00003185 -0.00013573 0.00165713 +Au -0.31458992 -0.31458899 0.31458992 -0.00199748 -0.00019404 -0.00107229 +2 +Lattice="2.456510066986084 0.0 2.456510066986084 2.456510066986084 0.0 -2.456510066986084 -0.0 3.4740312099456787 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.721019268035889 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00050316 0.00243721 0.00018225 +Br 2.45651007 1.73701560 0.00000000 -0.00050317 -0.00243719 -0.00018226 +3 +Lattice="-2.03511118888855 -0.0 -2.03511118888855 -0.0 -2.878081798553467 0.0 -2.4825663566589355 1.4390408992767334 4.5176777839660645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.659282684326172 pbc="T T T" +Au -2.34588885 -1.43904090 0.31077829 0.00736302 -0.00819331 -0.00500169 +Au -4.35605145 -1.43904090 2.32094073 -0.00827992 0.00263007 0.00386170 +C -2.33341455 0.00000000 2.33341503 0.00091692 0.00556323 0.00114010 +3 +Lattice="-1.9493855237960815 -0.0 -1.9493855237960815 1.9493855237960815 -1.9493855237960815 -0.0 -3.9352781772613525 -3.9352781772613525 3.9352781772613525" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.703664779663086 pbc="T T T" +Ir -5.83563995 -3.88625479 1.93686986 -0.00696161 -0.00346101 0.00500593 +Ir -2.02274561 -3.97213173 2.02274656 0.00748264 0.00543521 -0.00778832 +Au -1.96155369 -1.96155417 0.01216918 -0.00052102 -0.00197422 0.00278243 +3 +Lattice="-2.5359954833984375 -0.0 -2.5359954833984375 2.5359954833984375 -2.5359954833984375 -0.0 -3.244601011276245 -3.244601011276245 3.244601011276245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.9478759765625 pbc="T T T" +Sm 0.17152835 0.17152835 -0.17152835 0.00210545 -0.00175326 0.00343858 +Sm -1.48926473 -4.02526045 1.48926473 -0.00168616 -0.00145797 -0.00042857 +Au -1.92686594 -1.92686594 -0.60912949 -0.00041925 0.00321122 -0.00301001 +3 +Lattice="-1.992465853691101 0.0 -1.992465853691101 -0.0 -2.817782402038574 -0.0 -2.9217772483825684 1.408891201019287 4.914243221282959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.502602577209473 pbc="T T T" +Au -2.36675286 -1.40889120 0.37428758 -0.00723910 -0.00270475 0.00541106 +Au -4.84972525 -1.40889120 2.85725999 0.00897944 -0.00125734 -0.00658000 +F -2.61200619 0.00000000 2.61200666 -0.00174040 0.00396208 0.00116892 +2 +Lattice="2.972872018814087 -9.340000133306603e-07 2.972872495651245 2.972872495651245 -2.972872018814087 -9.340000133306603e-07 3.9639317989349365 0.9910601377487183 -0.9910587668418884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.747859954833984 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 -0.00040625 0.00339936 0.00231764 +Au 4.95483828 -0.99090642 0.99090642 0.00040625 -0.00339936 -0.00231765 +3 +Lattice="-1.9332778453826904 0.0 -1.9332778453826904 1.9332778453826904 -1.9332778453826904 0.0 -6.2560038566589355 -6.2560038566589355 6.2560038566589355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.172408580780029 pbc="T T T" +Au -2.44901228 -2.44901228 0.51573497 -0.01399434 -0.01475632 0.01299314 +Au -0.28074640 -0.28074640 0.28074694 0.01176837 0.01293260 -0.01093121 +He -3.52624226 -5.45951986 3.52624273 0.00222597 0.00182375 -0.00206193 +3 +Lattice="-1.9939792156219482 0.0 -1.9939792156219482 -0.0 -2.8199124336242676 0.0 -5.949436187744141 1.4099562168121338 7.943415641784668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.253045558929443 pbc="T T T" +Ar -4.63095045 0.00000000 4.63095045 0.00230844 0.00068838 -0.00137887 +Au -2.88815522 -1.40995622 0.89417589 -0.01543872 -0.00043182 0.01174371 +Au -0.42430979 0.00000000 0.42430979 0.01313032 -0.00025657 -0.01036483 +2 +Lattice="1.9028247594833374 -0.0 1.9028247594833374 1.9028247594833374 -1.9028247594833374 -0.0 5.601524353027344 3.6986992359161377 -3.6986992359161377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.481049060821533 pbc="T T T" +Au 4.70358706 0.89793694 -0.89793694 0.00170195 0.00200667 -0.00311779 +He -0.00000005 -0.00000032 0.00000032 -0.00170195 -0.00200667 0.00311779 +3 +Lattice="2.5100526809692383 0.0 2.5100526809692383 2.5100526809692383 0.0 -2.5100526809692383 -2.5100526809692383 4.138243198394775 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.56241226196289 pbc="T T T" +Ge 0.00000000 2.75882816 0.00000000 0.00032426 -0.00108431 0.00081315 +Au 0.00000000 0.00462809 0.00000000 -0.00134398 0.00209359 -0.00048393 +Au 2.51005268 1.37478507 0.00000000 0.00101972 -0.00100928 -0.00032922 +2 +Lattice="1.9413447380065918 0.0 1.9413447380065918 1.9413447380065918 0.0 -1.9413447380065918 -0.0 3.5635366439819336 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.743253707885742 pbc="T T T" +Co 1.94134414 1.78176808 0.00000000 -0.00023509 0.00168541 -0.00029762 +Au -0.00000055 -0.00000026 0.00000000 0.00023510 -0.00168541 0.00029761 +3 +Lattice="-2.2144603729248047 -0.0 -2.2144603729248047 0.0 -3.1317217350006104 -0.0 -2.701768636703491 1.5658608675003052 4.916229248046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.230070114135742 pbc="T T T" +P -4.02434587 -1.56586087 1.80988622 0.00448430 -0.00795880 -0.01009157 +P -3.43121433 0.00000000 3.43121505 -0.00501997 0.00746279 0.01193820 +Au -2.37689567 -1.56586087 0.16243599 0.00053567 0.00049606 -0.00184660 +3 +Lattice="-2.5569980144500732 -0.0 -2.5569980144500732 -0.0 -3.6159756183624268 0.0 -2.7060508728027344 1.8079878091812134 5.263049125671387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.685001373291016 pbc="T T T" +Er -0.19765040 0.00000000 0.19765061 -0.00457025 -0.00131478 0.00807592 +Er -2.45871592 0.00000000 2.45871615 0.00711522 0.00173809 -0.01018236 +Au -2.60668230 -1.80798781 0.04968438 -0.00254495 -0.00042331 0.00210645 +2 +Lattice="2.485311269760132 -0.0 2.485311269760132 2.485311269760132 0.0 -2.485311269760132 -0.0 3.514719009399414 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9867095947265625 pbc="T T T" +Tm 2.48531055 1.75735950 0.00000000 -0.00064102 -0.00055514 0.00030132 +Au -0.00000070 0.00000000 0.00000000 0.00064100 0.00055514 -0.00030133 +3 +Lattice="-3.34452223777771 -0.0 -3.34452223777771 3.34452223777771 -3.34452223777771 -0.0 -1.810738444328308 -1.810738444328308 1.810738444328308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.531355857849121 pbc="T T T" +Eu -0.09231892 -3.43684030 0.09231892 0.00159219 0.00095855 0.00105860 +Au -1.41663349 -1.41663253 -1.92788875 0.00077400 -0.00315175 -0.00171080 +Au -0.30178815 -0.30178720 0.30178815 -0.00236619 0.00219319 0.00065220 +3 +Lattice="-2.0540807247161865 0.0 -2.0540807247161865 -0.0 -2.904909133911133 0.0 -2.387883424758911 1.4524545669555664 4.441964149475098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.67588996887207 pbc="T T T" +Au -2.27836871 -1.45245457 0.22428857 -0.00277695 -0.00448947 0.00433207 +Au -4.32894421 -1.45245457 2.27486396 0.00218281 -0.00034778 -0.00814661 +O -2.27661610 0.00000000 2.27661681 0.00059409 0.00483726 0.00381442 +3 +Lattice="-2.2623465061187744 -0.0 -2.2623465061187744 2.2623465061187744 -2.2623465061187744 -0.0 -3.9109630584716797 -3.9109630584716797 3.9109630584716797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.003713607788086 pbc="T T T" +Mg -2.37563872 -0.11329292 -2.14905286 0.00815619 0.00906509 -0.01214713 +Mg -1.73989904 -4.00224590 1.73990035 -0.00616105 -0.00682018 0.00363134 +Au -2.05776882 -2.05776954 -0.20457622 -0.00199514 -0.00224491 0.00851577 +3 +Lattice="-2.412578582763672 -0.0 -2.412578582763672 -0.0 -3.4118847846984863 -0.0 -1.7777153253555298 1.7059423923492432 4.190293788909912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.269514083862305 pbc="T T T" +Ti -1.98933649 0.00000000 1.98933649 -0.00106892 0.00195042 0.00001653 +Au -2.20965624 -1.70594239 -0.20292225 0.00740615 -0.00235677 -0.00427990 +Au -4.18159533 -1.70594239 1.76901674 -0.00633725 0.00040635 0.00426337 +2 +Lattice="2.026901960372925 -0.0 2.026901960372925 2.026901960372925 -2.026901960372925 0.0 4.026011943817139 1.9991097450256348 -1.9991097450256348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.352962493896484 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00014393 0.00171400 -0.00020940 +Au 4.03990793 -0.01389609 0.01389609 -0.00014393 -0.00171400 0.00020941 +3 +Lattice="-1.8914246559143066 -0.0 -1.8914246559143066 -0.0 -2.6748931407928467 0.0 -2.827190399169922 1.3374465703964233 4.7186150550842285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.963863372802734 pbc="T T T" +Mn -4.52821732 -1.33744657 2.63679361 0.00552665 0.00069095 -0.00450376 +Mn -2.70566583 0.00000000 2.70566654 -0.00491475 -0.00079394 0.00535570 +Au -2.20334625 -1.33744657 0.31192249 -0.00061192 0.00010297 -0.00085191 +3 +Lattice="-1.862298846244812 0.0 -1.862298846244812 1.862298846244812 -1.862298846244812 0.0 -3.6894028186798096 -3.6894028186798096 3.6894028186798096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.66627311706543 pbc="T T T" +Mn -3.57415605 -3.57415605 3.57415605 0.00789793 0.00062444 -0.00123331 +Mn -1.95408309 -3.81638193 1.95408309 -0.00487594 -0.00021844 -0.00273824 +Au -1.85056746 -1.85056746 -0.01173136 -0.00302197 -0.00040606 0.00397152 +3 +Lattice="2.053586483001709 -0.0 2.053586483001709 2.053586483001709 -0.0 -2.053586483001709 -2.053586483001709 4.833202362060547 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.681241035461426 pbc="T T T" +Au 2.05358601 4.67218685 0.00000000 0.00074753 -0.00508511 -0.00691756 +Au 2.05358601 1.77208173 0.00000000 -0.00314623 0.00237441 0.00454168 +O -0.00000058 3.22213435 0.00000000 0.00239871 0.00271052 0.00237588 +3 +Lattice="1.9759562015533447 0.0 1.9759562015533447 1.9759562015533447 0.0 -1.9759562015533447 -1.9759562015533447 5.974644184112549 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.718042373657227 pbc="T T T" +V 0.00000000 3.98309612 0.00000000 -0.00233512 -0.00194767 -0.00123686 +Au 1.97595620 5.85147572 0.00000000 0.00222988 0.00110615 -0.00035233 +Au 1.97595620 2.11471653 0.00000000 0.00010522 0.00084142 0.00158918 +2 +Lattice="1.935280203819275 0.0 1.935280203819275 1.935280203819275 -0.0 -1.935280203819275 -0.0 4.272061347961426 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.154047012329102 pbc="T T T" +W 1.93527961 2.13603115 0.00000000 -0.00010836 -0.00027592 -0.00076263 +Au -0.00000055 0.00000054 0.00000000 0.00010841 0.00027592 0.00076261 +3 +Lattice="-2.4777400493621826 0.0 -2.4777400493621826 0.0 -3.504053831100464 -0.0 -1.8335986137390137 1.752026915550232 4.311338901519775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.183509826660156 pbc="T T T" +Sc -2.04831314 0.00000000 2.04831314 -0.00045832 -0.00204064 0.00195727 +Au -2.28216076 -1.75202692 -0.19557942 0.00388405 0.00107117 -0.00730702 +Au -4.29220533 -1.75202692 1.81446540 -0.00342571 0.00096948 0.00534973 +3 +Lattice="-2.3391036987304688 0.0 -2.3391036987304688 -0.0 -3.284419298171997 0.0 -3.14259672164917 1.6422096490859985 5.481700420379639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.908974647521973 pbc="T T T" +In -0.14490426 -0.00000006 0.14490426 0.00001738 0.00007435 0.00187475 +In -2.72986150 -0.00000006 2.72986150 -0.00071773 0.00021244 -0.00254929 +Au -2.60693479 -1.64220965 0.26783097 0.00070033 -0.00028679 0.00067454 +2 +Lattice="1.9799671173095703 -0.0 1.9799671173095703 1.9799671173095703 0.0 -1.9799671173095703 0.0 4.573229789733887 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.417322158813477 pbc="T T T" +As 1.97996652 2.28661513 0.00000000 -0.00028652 -0.00137389 0.00059988 +Au -0.00000056 0.00000029 0.00000000 0.00028651 0.00137389 -0.00059988 +2 +Lattice="1.9509360790252686 0.0 1.9509360790252686 1.9509360790252686 -1.9509360790252686 -0.0 3.731580972671509 1.7806448936462402 -1.7806448936462402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.69754695892334 pbc="T T T" +Ni 1.95093548 -1.95093548 0.00000000 -0.00070075 -0.00055063 -0.00029876 +Au 3.81672597 -0.08514504 0.08514559 0.00070074 0.00055068 0.00029876 +3 +Lattice="-2.38523530960083 -0.0 -2.38523530960083 2.38523530960083 -2.38523530960083 -0.0 -3.861257791519165 -3.861257791519165 3.861257791519165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.399373054504395 pbc="T T T" +Sc -0.12340773 -2.50864244 -2.26182699 0.02145174 0.02852433 -0.02207587 +Sc -1.65568686 -4.04092169 1.65568745 -0.02039816 -0.02529576 0.02539999 +Au -2.08216500 -2.08216429 -0.30306974 -0.00105358 -0.00322858 -0.00332412 +2 +Lattice="2.4305169582366943 0.0 2.4305169582366943 2.4305169582366943 -0.0 -2.4305169582366943 -0.0 3.568434476852417 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.079350471496582 pbc="T T T" +Sn 2.43051624 1.78421760 0.00000000 0.00032747 -0.00101260 0.00036337 +Au -0.00000069 0.00000035 0.00000000 -0.00032746 0.00101260 -0.00036339 +2 +Lattice="2.9288575649261475 -9.19999990856013e-07 2.9288580417633057 2.9288580417633057 -2.9288575649261475 -9.19999990856013e-07 3.9050509929656982 0.976193904876709 -0.9761925339698792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.846674919128418 pbc="T T T" +Ho 0.00000000 0.00000000 0.00000000 0.00136641 -0.00140165 -0.00075561 +Au 4.88138294 -0.97633225 0.97633225 -0.00136640 0.00140165 0.00075561 +2 +Lattice="2.96087646484375 -9.309999882134434e-07 2.960876941680908 2.960876941680908 -2.96087646484375 -9.309999882134434e-07 3.9479432106018066 0.9870671629905701 -0.9870657920837402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.612991333007812 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 0.00163535 -0.00012176 0.00190003 +Au 4.93484831 -0.98690510 0.98690510 -0.00163535 0.00012176 -0.00190003 +3 +Lattice="1.939340591430664 -0.0 1.939340591430664 1.939340591430664 -0.0 -1.939340591430664 -1.939340591430664 5.849061012268066 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.79555892944336 pbc="T T T" +Rh 1.93934000 2.05581164 0.00000000 -0.00130094 -0.00046307 0.00015767 +Rh -0.00000055 3.79325628 0.00000000 0.00166179 0.00073564 0.00087186 +Au 3.87868071 0.00000331 0.00000000 -0.00036088 -0.00027258 -0.00102953 +3 +Lattice="-1.861204981803894 -0.0 -1.861204981803894 0.0 -2.632141351699829 -0.0 -6.316613674163818 1.3160706758499146 8.177818298339844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.0751380920410156 pbc="T T T" +Au -3.34634089 -1.31607068 1.48513651 -0.00040093 0.00023333 0.00025113 +Ne -4.99305916 0.00000000 4.99306011 0.00645868 -0.00002434 -0.00677803 +Ne -8.01623631 -1.31607068 6.15503168 -0.00605775 -0.00020899 0.00652691 +2 +Lattice="2.0164618492126465 0.0 2.0164618492126465 2.0164618492126465 -2.0164618492126465 -0.0 3.0511138439178467 1.0346519947052002 -1.0346519947052002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.2907819747924805 pbc="T T T" +H 0.00000000 0.00000000 0.00000000 -0.00082497 -0.00341902 -0.00182108 +Au 3.54201889 -0.49090496 0.49090496 0.00082497 0.00341902 0.00182108 +2 +Lattice="2.2883100509643555 -7.190000133050489e-07 2.2883105278015137 2.2883105278015137 -2.2883100509643555 -7.190000133050489e-07 3.0510802268981934 0.7627705931663513 -0.7627694606781006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.436643600463867 pbc="T T T" +Au 3.81384993 -0.76276952 0.76276952 0.00200596 0.00339164 -0.00051951 +C -0.00000065 0.00000065 -0.00000065 -0.00200593 -0.00339163 0.00051949 +2 +Lattice="2.333827495574951 -7.329999789362773e-07 2.3338277339935303 2.3338277339935303 -2.333827495574951 -7.329999789362773e-07 3.111769676208496 0.7779426574707031 -0.7779415249824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.180121421813965 pbc="T T T" +Au 3.88971162 -0.77794206 0.77794206 0.00206386 0.00022485 -0.00118645 +O -0.00000066 0.00000066 -0.00000066 -0.00206384 -0.00022485 0.00118646 +3 +Lattice="1.9485619068145752 -0.0 1.9485619068145752 1.9485619068145752 -0.0 -1.9485619068145752 -1.9485619068145752 5.813119888305664 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.355340957641602 pbc="T T T" +Fe 0.00000000 3.87541413 0.00000000 0.00113036 -0.00037410 -0.00257229 +Au 1.94856191 5.67321444 0.00000000 0.00073452 0.02386260 0.00064742 +Au 1.94856191 2.07761383 0.00000000 -0.00186489 -0.02348852 0.00192486 +2 +Lattice="1.976603388786316 -0.0 1.976603388786316 1.976603388786316 0.0 -1.976603388786316 -0.0 3.477943181991577 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.864089965820312 pbc="T T T" +Ni 1.97660291 1.73897195 0.00000000 -0.00108771 0.00029507 -0.00109199 +Au -0.00000056 0.00000028 0.00000000 0.00108772 -0.00029508 0.00109199 +3 +Lattice="-2.5981643199920654 0.0 -2.5981643199920654 -0.0 -3.6741878986358643 0.0 -1.9075186252593994 1.8370939493179321 4.505682945251465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.958856582641602 pbc="T T T" +Tb -2.13773417 0.00000000 2.13773417 -0.00133392 0.00036566 0.00200878 +Au -2.35662794 -1.83709395 -0.24153650 0.00696419 -0.00051160 -0.00912643 +Au -4.51700497 -1.83709395 1.91884065 -0.00563028 0.00014595 0.00711766 +3 +Lattice="-2.0010409355163574 -0.0 -2.0010409355163574 2.0010409355163574 -2.0010409355163574 0.0 -4.060580253601074 -4.060580253601074 4.060580253601074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.696651458740234 pbc="T T T" +Mo -2.04003930 -4.04107952 2.04003930 -0.00251628 0.00099732 -0.00129279 +Au -2.05040836 -2.05040765 0.04936746 0.00416620 0.00252850 -0.00282265 +Au -6.03175211 -4.03071070 2.02967048 -0.00164993 -0.00352582 0.00411545 +3 +Lattice="-2.47741961479187 0.0 -2.47741961479187 -0.0 -3.5197701454162598 0.0 -1.5877621173858643 1.7598850727081299 4.065181732177734" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.249238014221191 pbc="T T T" +Si -1.88431466 -0.00000133 1.88431466 -0.00119826 0.00050936 0.00270422 +Au -2.17214537 -1.75988638 -0.30527419 0.00930991 -0.00323647 -0.00993668 +Au -4.07390356 -1.75988638 1.59648407 -0.00811159 0.00272714 0.00723246 +2 +Lattice="2.003885507583618 0.0 2.003885507583618 2.003885507583618 -2.003885507583618 -0.0 3.5651743412017822 1.561288833618164 -1.561288833618164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.376758098602295 pbc="T T T" +Au 3.78647161 -0.22129835 0.22129835 0.00029519 0.00301112 0.00175921 +F -0.00000114 -0.00000001 0.00000001 -0.00029518 -0.00301109 -0.00175920 +2 +Lattice="2.5149965286254883 -0.0 2.5149965286254883 2.5149965286254883 -0.0 -2.5149965286254883 -0.0 3.5567376613616943 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.233381271362305 pbc="T T T" +Sm 2.51499581 1.77836883 0.00000000 0.00037136 -0.00123752 0.00075148 +Au -0.00000071 0.00000000 0.00000000 -0.00037136 0.00123751 -0.00075149 +3 +Lattice="2.154526472091675 -0.0 2.154526472091675 2.154526472091675 0.0 -2.154526472091675 -2.154526472091675 5.728268623352051 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.37451171875 pbc="T T T" +Cd 0.00000000 3.81884623 0.00000000 -0.00204496 -0.00202928 -0.00079584 +Au 0.00000000 0.00364225 0.00000000 0.00146463 -0.00021177 0.00201517 +Au 2.15452647 1.90578163 0.00000000 0.00058031 0.00224106 -0.00121933 +3 +Lattice="-2.4167110919952393 0.0 -2.4167110919952393 0.0 -3.41774582862854 -0.0 -1.908311128616333 1.70887291431427 4.325022220611572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.93957805633545 pbc="T T T" +Mg -2.07777715 0.00000000 2.07777715 -0.00215900 -0.00147166 0.00066571 +Au -2.27897716 -1.70887291 -0.13773394 0.00002374 0.00145477 0.00036721 +Au -4.29328823 -1.70887291 1.87657702 0.00213526 0.00001689 -0.00103291 +3 +Lattice="-3.3348546028137207 -0.0 -3.3348546028137207 3.3348546028137207 -3.3348546028137207 0.0 -2.088878631591797 -2.088878631591797 2.088878631591797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.203324317932129 pbc="T T T" +La -0.28096697 -3.61582065 0.28096697 0.00017965 0.00201971 0.00000128 +Au -1.45976377 -1.45976293 -1.87509072 0.00057408 -0.00036594 0.00329864 +Au 2.98670864 -3.68299961 0.34814602 -0.00075374 -0.00165377 -0.00329993 +2 +Lattice="2.497502565383911 -0.0 2.497502565383911 2.497502565383911 -2.497502565383911 -0.0 3.9228169918060303 1.4253144264221191 -1.4253144264221191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.058856010437012 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 0.00080591 0.00090731 0.00035909 +Au 4.45891094 -0.53609413 0.53609413 -0.00080592 -0.00090731 -0.00035910 +3 +Lattice="-3.1806468963623047 -0.0 -3.1806468963623047 3.1806468963623047 -3.1806468963623047 -0.0 -2.061617136001587 -2.061617136001587 2.061617136001587" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.925148010253906 pbc="T T T" +Tl -1.74742079 -1.74742079 -1.43322515 -0.00064607 0.00196594 0.00011864 +Au -1.96344972 -1.96344972 1.96345055 -0.01834512 -0.02138603 0.02084736 +Au -0.41236228 -3.59300923 0.41236317 0.01899119 0.01942012 -0.02096599 +3 +Lattice="1.9606785774230957 -0.0 1.9606785774230957 1.9606785774230957 0.0 -1.9606785774230957 -1.9606785774230957 7.241568565368652 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.982002258300781 pbc="T T T" +As 1.96067798 2.24475121 0.00000000 0.00064697 -0.00316983 0.00116696 +As -0.00000055 4.99681759 0.00000000 -0.00060460 0.00175069 -0.00060953 +Au -0.00000055 0.00000000 0.00000000 -0.00004237 0.00141915 -0.00055742 +2 +Lattice="2.58488130569458 -8.119999961309077e-07 2.5848817825317383 2.5848817825317383 -2.58488130569458 -8.119999961309077e-07 3.4465086460113525 0.8616276979446411 -0.8616264462471008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.935207843780518 pbc="T T T" +Au 4.30813503 -0.86162651 0.86162651 0.00212031 -0.00046250 -0.00148404 +S -0.00000073 0.00000073 -0.00000073 -0.00212035 0.00046249 0.00148404 +3 +Lattice="-2.6000778675079346 -0.0 -2.6000778675079346 -0.0 -3.6770741939544678 0.0 -1.918241262435913 1.8385370969772339 4.518319129943848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.167893409729004 pbc="T T T" +Gd -2.14552069 0.00000000 2.14552069 -0.00033659 -0.00029962 0.00119979 +Au -2.35605621 -1.83853710 -0.24402158 -0.01808361 -0.00079422 0.01940792 +Au -4.53506279 -1.83853710 1.93498504 0.01842021 0.00109384 -0.02060773 +2 +Lattice="2.9209604263305664 -9.180000120068144e-07 2.9209609031677246 2.9209609031677246 -2.9209604263305664 -9.180000120068144e-07 3.8946123123168945 0.9736523032188416 -0.9736509323120117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.737731456756592 pbc="T T T" +Pb 4.86826611 -0.97365373 0.97365373 -0.00199874 0.00078200 0.00014298 +Au -0.00000083 0.00000083 -0.00000083 0.00199874 -0.00078201 -0.00014298 +3 +Lattice="-2.001110076904297 -0.0 -2.001110076904297 2.001110076904297 -2.001110076904297 -0.0 -4.043979644775391 -4.043979644775391 4.043979644775391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.628610610961914 pbc="T T T" +Pt -2.02894998 -4.03005934 2.02894998 0.00007079 0.00104468 -0.00045071 +Au -2.02533007 -2.02532935 0.02421995 0.00717487 0.00674269 -0.00691962 +Au -4.03367996 -4.03367949 4.03367996 -0.00724565 -0.00778734 0.00737035 +3 +Lattice="2.6307265758514404 0.0 2.6307265758514404 2.6307265758514404 -0.0 -2.6307265758514404 -2.6307265758514404 4.871747016906738 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.716073989868164 pbc="T T T" +Ce 2.63072586 1.71357799 0.00000000 -0.00493958 -0.00114598 0.00183306 +Ce -0.00000074 3.15816903 0.00000000 0.00069406 -0.00059194 0.00150827 +Au -0.00000074 0.00000000 0.00000000 0.00424552 0.00173789 -0.00334134 +3 +Lattice="-2.335297107696533 -0.0 -2.335297107696533 0.0 -3.3026089668273926 -0.0 -2.8811252117156982 1.6513044834136963 5.2164225578308105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.017476081848145 pbc="T T T" +Sc -0.14566112 0.00000000 0.14566121 0.00100243 0.00011489 -0.00208857 +Sc -2.55352139 0.00000000 2.55352139 0.00039750 -0.00118048 -0.00136531 +Au -2.51723981 -1.65130448 0.18194276 -0.00139993 0.00106559 0.00345387 +2 +Lattice="1.981949806213379 0.0 1.981949806213379 1.981949806213379 -1.981949806213379 -0.0 4.051026344299316 2.0690762996673584 -2.0690762996673584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.169856071472168 pbc="T T T" +W 0.00000000 0.00000000 0.00000000 -0.00090056 -0.00031551 -0.00297330 +Au 4.00746298 0.04356329 -0.04356329 0.00090054 0.00031554 0.00297331 +2 +Lattice="2.815474510192871 -8.850000199345232e-07 2.8154749870300293 2.8154749870300293 -2.815474510192871 -8.850000199345232e-07 3.7539663314819336 0.9384921789169312 -0.9384908676147461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.326866149902344 pbc="T T T" +Au 4.69245720 -0.93849081 0.93849081 0.00299215 -0.00333295 0.00253399 +Br -0.00000080 0.00000080 -0.00000080 -0.00299215 0.00333295 -0.00253399 +3 +Lattice="2.108323097229004 -0.0 2.108323097229004 2.108323097229004 -0.0 -2.108323097229004 -2.108323097229004 6.0986247062683105 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.291155815124512 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00069923 -0.00202016 -0.00059377 +Au 2.10832310 2.06982636 0.00000000 -0.00054114 -0.00104863 0.00033049 +Au 0.00000000 4.02879810 0.00000000 -0.00015810 0.00306875 0.00026327 +3 +Lattice="-1.96572744846344 0.0 -1.96572744846344 -0.0 -3.851611852645874 0.0 -1.9763225317001343 1.925805926322937 3.942049980163574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.29507827758789 pbc="T T T" +Ir -3.90330052 -1.92580569 1.93757367 0.00808609 -0.00093980 -0.00860013 +Ir -2.01153994 0.00000029 2.01154041 -0.00789242 -0.00007646 0.00780634 +Au -1.96925902 -1.92580569 0.00353212 -0.00019363 0.00101626 0.00079376 +3 +Lattice="-2.0657315254211426 6.34999992144003e-07 -2.0657312870025635 1.7300000365594315e-07 -2.9213855266571045 7.250000066960638e-07 -6.550697326660156 1.460691213607788 8.616427421569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.1138973236083984 pbc="T T T" +Ar -8.60285282 -1.46059167 6.53726768 -0.00153684 0.00020798 0.00098286 +Ar -5.06927919 -0.00010253 5.06913853 -0.00018155 0.00044098 0.00029937 +Au -3.56071925 -1.46069288 1.49499118 0.00171837 -0.00064901 -0.00128223 +3 +Lattice="-2.0486550331115723 -0.0 -2.0486550331115723 2.0486550331115723 -2.0486550331115723 -0.0 -4.073609828948975 -4.073609828948975 4.073609828948975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.19792366027832 pbc="T T T" +Nb -2.03285575 -4.08151007 2.03285575 0.00008919 0.00289265 0.00061657 +Au -2.05847716 -2.05847645 0.00982207 0.00808640 0.00668798 -0.01131985 +Au -6.10454464 -4.05588913 2.00723457 -0.00817558 -0.00958065 0.01070328 +3 +Lattice="-1.8688884973526 -0.0 -1.8688884973526 1.8688884973526 -1.8688884973526 0.0 -3.6029324531555176 -3.6029324531555176 3.6029324531555176" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.953001022338867 pbc="T T T" +Co -3.51117182 -3.51117182 3.51117182 0.00141953 0.00065407 0.00203635 +Co -1.87075257 -3.73964119 1.87075257 -0.00373456 -0.00196622 -0.00086530 +Au -1.82394028 -1.82394028 -0.04494830 0.00231508 0.00131217 -0.00117111 +3 +Lattice="-2.2065773010253906 0.0 -2.2065773010253906 0.0 -3.12056040763855 -0.0 -2.034423589706421 1.560280203819275 4.241001129150391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.308273315429688 pbc="T T T" +V -4.12721586 -1.56028020 1.92063940 0.00000349 -0.00293094 -0.00405809 +V -2.20559168 0.00000000 2.20559239 -0.00292806 0.00086334 0.00356124 +Au -2.14919209 -1.56028020 -0.05738464 0.00292456 0.00206761 0.00049684 +3 +Lattice="-3.3524632453918457 -0.0 -3.3524632453918457 3.3524632453918457 -3.3524632453918457 -0.0 -1.7923598289489746 -1.7923598289489746 1.7923598289489746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.864806175231934 pbc="T T T" +Sm -0.07741916 -3.42988133 0.07741963 0.00054459 0.00122511 -0.00159447 +Au -1.41621482 -1.41621387 -1.93624794 -0.00209070 0.00089654 -0.00070249 +Au -0.29872683 -0.29872587 0.29872730 0.00154610 -0.00212164 0.00229695 +3 +Lattice="-2.7333755493164062 0.0 -2.7333755493164062 2.7333755493164062 -2.7333755493164062 0.0 -4.127660751342773 -4.127660751342773 4.127660751342773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.053319931030273 pbc="T T T" +La -0.17652105 -0.17652105 0.17652105 0.01246370 0.01113065 -0.01055513 +La -1.66412783 -4.39750338 1.66412783 -0.01341630 -0.01632079 0.01487968 +Au -2.28701234 -2.28701234 -0.44636336 0.00095259 0.00519013 -0.00432453 +3 +Lattice="-2.9531471729278564 -0.0 -2.9531471729278564 2.9531471729278564 -2.9531471729278564 -0.0 -2.6066479682922363 -2.6066479682922363 2.6066479682922363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.857155799865723 pbc="T T T" +Bi -1.85326540 -1.85326540 -1.09988105 -0.00086128 0.00080728 0.00079455 +Au 0.41086227 -5.49543190 2.54228568 -0.00271437 -0.01191559 0.00664523 +Au -0.81774658 -3.77089381 0.81774741 0.00357565 0.01110830 -0.00743981 +3 +Lattice="-2.541515827178955 -0.0 -2.541515827178955 2.541515827178955 -2.541515827178955 -0.0 -4.027933597564697 -4.027933597564697 4.027933597564697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.15078353881836 pbc="T T T" +Tb -0.15707926 -0.15707926 0.15707926 0.03870713 0.03447660 -0.03653974 +Tb -1.68103898 -4.22255468 1.68103898 -0.03555584 -0.03844357 0.03726515 +Au -2.18981695 -2.18981695 -0.35169876 -0.00315130 0.00396696 -0.00072541 +3 +Lattice="2.515132427215576 -0.0 2.515132427215576 2.515132427215576 -0.0 -2.515132427215576 -2.515132427215576 5.941113471984863 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.952505111694336 pbc="T T T" +Yb 2.51513171 1.65974736 0.00000000 -0.00299669 -0.01037376 0.00056241 +Yb -0.00000071 4.28136587 0.00000000 -0.00107390 0.00932301 -0.00170302 +Au -0.00000071 0.00000000 0.00000000 0.00407058 0.00105076 0.00114061 +2 +Lattice="2.0689337253570557 -0.0 2.0689337253570557 2.0689337253570557 -0.0 -2.0689337253570557 -0.0 2.9259140491485596 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.25649642944336 pbc="T T T" +Be 2.06893301 1.46295702 0.00000000 -0.00017622 0.00096960 -0.00112004 +Au -0.00000059 0.00000000 0.00000000 0.00017622 -0.00096959 0.00112003 +3 +Lattice="-2.0323266983032227 -0.0 -2.0323266983032227 0.0 -3.904689073562622 -0.0 -1.9067795276641846 1.952344536781311 3.9391062259674072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.59791374206543 pbc="T T T" +V -1.94862950 0.00000000 1.94862950 -0.00230266 0.00101963 -0.00135841 +Au -2.00823760 -1.95234454 -0.02408906 -0.00713887 -0.00015196 0.01389232 +Au -3.92134809 -1.95234454 1.88902140 0.00944154 -0.00086768 -0.01253393 +3 +Lattice="2.440034866333008 0.0 2.440034866333008 2.440034866333008 0.0 -2.440034866333008 -2.440034866333008 5.982850551605225 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.19674301147461 pbc="T T T" +Lu 2.44003415 1.72432983 0.00000000 0.00385629 0.00873915 -0.00116089 +Lu -0.00000069 4.25852728 0.00000000 -0.00180621 -0.00649951 -0.00090888 +Au 4.88006926 0.00000338 0.00000000 -0.00205008 -0.00223966 0.00206977 +3 +Lattice="-2.6549010276794434 0.0 -2.6549010276794434 -0.0 -3.755277395248413 0.0 -2.025062084197998 1.8776386976242065 4.679963111877441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.39331340789795 pbc="T T T" +Pr -0.03427170 0.00000000 0.03427170 0.53634351 -0.00089552 -0.53751558 +Pr -2.20073628 0.00000000 2.20073628 -0.53362989 0.00016386 0.53852057 +Au -2.44495440 -1.87763870 -0.20994657 -0.00271362 0.00073166 -0.00100494 +3 +Lattice="-3.299345016479492 -0.0 -3.299345016479492 3.299345016479492 -3.299345016479492 -0.0 -1.9918276071548462 -1.9918276071548462 1.9918276071548462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.88311767578125 pbc="T T T" +Ca -0.22810474 -3.52744889 0.22810474 -0.00086816 -0.00240509 -0.00210416 +Au -1.43175435 -1.43175340 -1.86759079 -0.00145759 0.00199186 -0.00038819 +Au -0.33197266 -0.33197173 0.33197266 0.00232575 0.00041324 0.00249235 +3 +Lattice="2.6895334720611572 0.0 2.6895334720611572 2.6895334720611572 0.0 -2.6895334720611572 -2.6895334720611572 6.066854476928711 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.948968887329102 pbc="T T T" +Cs 0.00000000 4.04456902 0.00000000 -0.00115377 0.00346382 -0.00223617 +Au 0.00000000 0.86608446 0.00000000 -0.00068376 -0.00153914 -0.00165048 +Au 2.68953347 1.15619886 0.00000000 0.00183755 -0.00192463 0.00388666 +3 +Lattice="-2.624011993408203 0.0 -2.624011993408203 -0.0 -3.710913896560669 -0.0 -1.7193536758422852 1.8554569482803345 4.343365669250488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.077007293701172 pbc="T T T" +Sb -2.02090669 0.00000000 2.02090669 -0.00094455 -0.00148078 0.00060288 +Au -2.31770420 -1.85545695 -0.30630767 0.01676733 0.00134856 -0.01758992 +Au -0.00475542 0.00000000 0.00475542 -0.01582279 0.00013221 0.01698705 +3 +Lattice="2.047764778137207 0.0 2.047764778137207 2.047764778137207 0.0 -2.047764778137207 -2.047764778137207 6.066544532775879 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.618637084960938 pbc="T T T" +Nb 0.00000000 4.04436302 0.00000000 0.00076135 -0.00230277 0.00040548 +Au 2.04776478 6.02015686 0.00000000 -0.00116194 0.00145429 -0.00213730 +Au 2.04776478 2.06856871 0.00000000 0.00040060 0.00084848 0.00173180 +3 +Lattice="-2.336848258972168 0.0 -2.336848258972168 -0.0 -3.304694414138794 0.0 -1.779518961906433 1.652347207069397 4.116367340087891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.18223762512207 pbc="T T T" +Cr -1.96529520 0.00000000 1.96529520 0.00006281 0.00256122 -0.00171239 +Au -2.17646670 -1.65234721 -0.16038156 0.00480378 -0.00236565 -0.00117663 +Au -4.09097195 -1.65234721 1.75412357 -0.00486660 -0.00019553 0.00288901 +2 +Lattice="2.938476800918579 -9.230000159732299e-07 2.9384772777557373 2.9384772777557373 -2.938476800918579 -9.230000159732299e-07 3.9179794788360596 0.9795030951499939 -0.9795017242431641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.151134490966797 pbc="T T T" +Tb 0.00000000 0.00000000 0.00000000 0.00316745 -0.00288729 0.00019510 +Au 4.89746714 -0.97948736 0.97948736 -0.00316745 0.00288727 -0.00019510 +2 +Lattice="2.5638325214385986 -8.060000027398928e-07 2.563832998275757 2.563832998275757 -2.5638325214385986 -8.060000027398928e-07 3.4184439182281494 0.8546116948127747 -0.8546105027198792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.18688678741455 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 -0.00050050 0.00077115 0.00167307 +Au 4.27305460 -0.85461080 0.85461080 0.00050050 -0.00077116 -0.00167306 +3 +Lattice="-2.4363558292388916 0.0 -2.4363558292388916 0.0 -3.445539951324463 -0.0 -2.057138204574585 1.7227699756622314 4.493494033813477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.68372917175293 pbc="T T T" +Mg -0.07789443 0.00000000 0.07789443 -0.00134770 0.00148729 0.00166947 +Mg -2.10564876 0.00000000 2.10564876 0.00003779 -0.00203216 -0.00296821 +Au -2.30994964 -1.72276998 -0.12640631 0.00130989 0.00054486 0.00129875 +3 +Lattice="-2.0611541271209717 -0.0 -2.0611541271209717 2.0611541271209717 -2.0611541271209717 -0.0 -3.7760555744171143 -3.7760555744171143 3.7760555744171143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.796152114868164 pbc="T T T" +Zn -1.83032024 -3.89147329 1.83032024 -0.00033674 0.00053767 -0.00202018 +Au -2.00890422 -2.00890350 -0.05224976 -0.00876530 -0.00933381 0.00981144 +Au -3.71289015 -3.71288919 3.71289015 0.00910204 0.00879615 -0.00779127 +2 +Lattice="2.301238536834717 0.0 2.301238536834717 2.301238536834717 0.0 -2.301238536834717 0.0 3.254441738128662 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.83756685256958 pbc="T T T" +Mg 2.30123782 1.62722087 0.00000000 -0.00008680 -0.00044507 -0.00045917 +Au -0.00000065 0.00000000 0.00000000 0.00008681 0.00044506 0.00045918 +2 +Lattice="2.5246193408966064 0.0 2.5246193408966064 2.5246193408966064 0.0 -2.5246193408966064 0.0 3.5704495906829834 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.978622436523438 pbc="T T T" +Nd 2.52461863 1.78522480 0.00000000 -0.00011052 0.00050947 0.00146073 +Au -0.00000071 0.00000000 0.00000000 0.00011053 -0.00050946 -0.00146073 +3 +Lattice="2.5593886375427246 0.0 2.5593886375427246 2.5593886375427246 -0.0 -2.5593886375427246 -2.5593886375427246 6.4723286628723145 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.752622604370117 pbc="T T T" +Ca 2.55938792 1.70902145 0.00000000 0.00060041 -0.00834830 0.00049005 +Ca -0.00000072 4.76330757 0.00000000 -0.00078355 0.00900540 0.00068827 +Au -0.00000072 0.00000000 0.00000000 0.00018316 -0.00065708 -0.00117834 +3 +Lattice="2.4493021965026855 0.0 2.4493021965026855 2.4493021965026855 0.0 -2.4493021965026855 -2.4493021965026855 4.191059112548828 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.482436180114746 pbc="T T T" +Ga 0.00000000 2.79403996 0.00000000 0.00028570 0.00171684 -0.00082716 +Au 0.00000000 -0.01831390 0.00000000 -0.00107168 0.00045147 0.00015153 +Au 2.44930220 1.41533458 0.00000000 0.00078599 -0.00216829 0.00067563 +3 +Lattice="2.237086057662964 0.0 2.237086057662964 2.237086057662964 0.0 -2.237086057662964 -2.237086057662964 10.32711410522461 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.5647315979003906 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00047470 -0.00010671 0.00110412 +Kr 2.23708606 3.35363030 0.00000000 0.00033511 0.00117758 -0.00021754 +Kr 0.00000000 6.97348404 0.00000000 -0.00080979 -0.00107086 -0.00088659 +2 +Lattice="2.8698832988739014 -9.020000106829684e-07 2.8698837757110596 2.8698837757110596 -2.8698832988739014 -9.020000106829684e-07 3.8265154361724854 0.9566327333450317 -0.9566313624382019" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.129634857177734 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 -0.00125487 -0.00091086 0.00054399 +Au 4.78314114 -0.95662576 0.95662576 0.00125487 0.00091087 -0.00054399 +2 +Lattice="2.5087242126464844 -0.0 2.5087242126464844 2.5087242126464844 0.0 -2.5087242126464844 -0.0 3.5478696823120117 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.478747367858887 pbc="T T T" +Y 2.50872350 1.77393484 0.00000000 -0.00100972 -0.00069006 0.00081184 +Au -0.00000071 0.00000000 0.00000000 0.00100968 0.00069006 -0.00081185 +3 +Lattice="-3.356102705001831 -0.0 -3.356102705001831 3.356102705001831 -3.356102705001831 0.0 -1.7989696264266968 -1.7989696264266968 1.7989696264266968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.738814353942871 pbc="T T T" +Nd -0.08061279 -3.43671441 0.08061279 0.00015353 -0.00247434 -0.00139636 +Au -1.41852987 -1.41852891 -1.93757272 -0.00004580 0.00273760 0.00171770 +Au -0.29982868 -0.29982772 0.29982868 -0.00010773 -0.00026327 -0.00032136 +3 +Lattice="1.9799998998641968 0.0 1.9799998998641968 1.9799998998641968 0.0 -1.9799998998641968 -1.9799998998641968 6.946481227874756 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.84157657623291 pbc="T T T" +Au 0.00000000 0.07804246 0.00000000 -0.00114645 -0.00217538 -0.00018921 +Au 1.97999990 2.23745060 0.00000000 0.00126161 0.00065231 0.00142212 +Se 0.00000000 4.63098717 0.00000000 -0.00011516 0.00152308 -0.00123292 +3 +Lattice="-2.1041100025177 0.0 -2.1041100025177 2.1041100025177 -2.1041100025177 0.0 -4.097904682159424 -4.097904682159424 4.097904682159424" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.269089698791504 pbc="T T T" +Hg -2.06733799 -2.06733799 -0.03677135 0.00025103 0.00185044 -0.00063432 +Au -4.07671785 -4.07671785 4.07671833 -0.01794438 -0.01807662 0.01770855 +Au -2.05175257 -4.15586281 2.05175328 0.01769336 0.01622618 -0.01707429 +2 +Lattice="1.934220314025879 0.0 1.934220314025879 1.934220314025879 -1.934220314025879 -0.0 3.726796865463257 1.7925766706466675 -1.7925766706466675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.612930297851562 pbc="T T T" +Co 0.00000000 0.00000000 0.00000000 0.00058770 0.00030389 -0.00135408 +Au 3.79761863 -0.07082180 0.07082180 -0.00058766 -0.00030393 0.00135410 +3 +Lattice="-2.7103097438812256 -0.0 -2.7103097438812256 -0.0 -3.832951307296753 0.0 -1.944149374961853 1.9164756536483765 4.654458999633789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.070940971374512 pbc="T T T" +La -2.19953609 0.00000000 2.19953609 -0.00310448 -0.00290138 0.00189040 +Au -2.43905568 -1.91647565 -0.27125421 0.00235141 0.00198833 -0.00395988 +Au -4.67032623 -1.91647565 1.96001649 0.00075307 0.00091305 0.00206948 +1 +Lattice="-2.0377767086029053 -2.0377767086029053 -0.0 -2.0377767086029053 -0.0 -2.0377767086029053 -0.0 -2.0377767086029053 -2.0377767086029053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.9107775688171387 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="2.3524599075317383 -0.0 2.3524599075317383 2.3524599075317383 0.0 -2.3524599075317383 -0.0 3.326880693435669 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.07742977142334 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00234643 0.00068053 0.00011500 +Cl 2.35245991 1.66344035 0.00000000 -0.00234643 -0.00068052 -0.00011501 +2 +Lattice="2.2207581996917725 0.0 2.2207581996917725 2.2207581996917725 -0.0 -2.2207581996917725 0.0 3.6923320293426514 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.469454765319824 pbc="T T T" +Cd 2.22075772 1.84616625 0.00000000 -0.00014912 0.00022637 0.00003738 +Au -0.00000063 0.00000031 0.00000000 0.00014914 -0.00022636 -0.00003738 +3 +Lattice="2.2945163249969482 6.000000052353016e-09 2.2945163249969482 2.2945163249969482 6.000000052353016e-09 -2.2945163249969482 -2.2945163249969482 6.279830455780029 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.888036727905273 pbc="T T T" +In 2.29451561 1.88006902 0.00000000 0.00047617 0.01255360 -0.00107016 +In -0.00000066 4.39976168 0.00000000 -0.00057480 -0.01189581 0.00007933 +Au -0.00000065 0.00000000 0.00000000 0.00009863 -0.00065778 0.00099082 +2 +Lattice="2.0261707305908203 0.0 2.0261707305908203 2.0261707305908203 -2.0261707305908203 0.0 4.128376483917236 2.102205991744995 -2.102205991744995" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.179582595825195 pbc="T T T" +Nb 0.00000000 0.00000000 0.00000000 0.00071122 -0.00020408 0.00079432 +Au 4.09035921 0.03801766 -0.03801766 -0.00071122 0.00020409 -0.00079432 +2 +Lattice="2.915771961212158 -9.159999763141968e-07 2.9157724380493164 2.9157724380493164 -2.915771961212158 -9.159999763141968e-07 3.887697458267212 0.9719258546829224 -0.9719244837760925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.11937141418457 pbc="T T T" +Bi 4.85962009 -0.97192276 0.97192276 -0.00014100 -0.00204714 -0.00008975 +Au -0.00000082 0.00000082 -0.00000082 0.00014101 0.00204714 0.00008974 +2 +Lattice="2.488880157470703 0.0 2.488880157470703 2.488880157470703 -0.0 -2.488880157470703 -0.0 3.5198163986206055 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.088571548461914 pbc="T T T" +Er 2.48887944 1.75990820 0.00000000 -0.00012845 0.00242717 0.00060828 +Au -0.00000070 0.00000000 0.00000000 0.00012846 -0.00242717 -0.00060827 +3 +Lattice="-1.9464031457901 -0.0 -1.9464031457901 0.0 -3.831808090209961 0.0 -2.01269793510437 1.9159040451049805 3.9591009616851807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.73637580871582 pbc="T T T" +Mn -1.99059844 -0.00000124 1.99060059 0.00005206 -0.00059029 -0.00005958 +Au -2.00681257 -1.91590536 0.06041152 0.00115191 0.00002558 0.00170004 +Au -3.92078757 -1.91590536 1.97438657 -0.00120394 0.00056471 -0.00164045 +3 +Lattice="-2.0052480697631836 -0.0 -2.0052480697631836 -0.0 -2.835850238800049 0.0 -3.619488000869751 1.4179251194000244 5.624736309051514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.308241844177246 pbc="T T T" +As -3.08140755 0.00000000 3.08140755 0.00087587 0.00064570 -0.00035598 +Au -2.53498483 -1.41792512 0.52973676 -0.00241012 -0.00099434 0.00032417 +Au -0.00834209 0.00000000 0.00834209 0.00153425 0.00034866 0.00003180 +2 +Lattice="1.9709633588790894 0.0 1.9709633588790894 1.9709633588790894 -1.9709633588790894 -0.0 3.916306257247925 1.945342779159546 -1.945342779159546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.632453918457031 pbc="T T T" +Rh 0.00000000 0.00000000 0.00000000 0.00053984 -0.00031113 -0.00032400 +Au 3.92911649 -0.01281032 0.01281032 -0.00053984 0.00031116 0.00032401 +3 +Lattice="-2.237741470336914 -0.0 -2.237741470336914 0.0 -3.164644479751587 -0.0 -6.154247283935547 1.5823222398757935 8.391988754272461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.5579185485839844 pbc="T T T" +Au -3.54324245 -1.58232224 1.30550182 0.00013065 -0.00081605 0.00168629 +Kr -8.45378399 -1.58232224 6.21604347 0.00059207 0.00084744 -0.00132625 +Kr -4.78694820 0.00000000 4.78694916 -0.00072272 -0.00003138 -0.00036007 +3 +Lattice="-2.310554027557373 0.0 -2.310554027557373 -0.0 -3.2676193714141846 0.0 -3.3833353519439697 1.6338096857070923 5.693889141082764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.32880973815918 pbc="T T T" +Sn -0.18713255 0.00000000 0.18713255 0.02615878 -0.00087093 -0.02724627 +Sn -2.83860946 0.00000000 2.83860946 -0.02731593 -0.00048870 0.02803615 +Au -2.66814804 -1.63380969 0.35759395 0.00115714 0.00135963 -0.00078988 +3 +Lattice="2.7045376300811768 -0.0 2.7045376300811768 2.7045376300811768 -0.0 -2.7045376300811768 -2.7045376300811768 4.596131324768066 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.357498168945312 pbc="T T T" +Dy 2.70453668 1.37904024 0.00000000 0.00264506 0.01893392 0.00255513 +Dy -0.00000076 3.21709371 0.00000000 -0.00211742 -0.01718762 -0.00105698 +Au 2.70453668 4.59613276 0.00000000 -0.00052764 -0.00174629 -0.00149816 +3 +Lattice="-2.1002678871154785 -0.0 -2.1002678871154785 0.0 -2.9702446460723877 -0.0 -2.145484447479248 1.4851223230361938 4.245752334594727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.37361717224121 pbc="T T T" +Cr -4.07382822 -1.48512232 1.97356105 0.00303907 0.00025807 -0.00311717 +Cr -2.30233622 0.00000000 2.30233693 -0.00468004 0.00078790 0.00103442 +Au -2.11533999 -1.48512232 0.01507289 0.00164095 -0.00104596 0.00208272 +2 +Lattice="2.5300023555755615 0.0 2.5300023555755615 2.5300023555755615 0.0 -2.5300023555755615 0.0 3.5779638290405273 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.950865745544434 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 -0.00011340 -0.00146786 0.00089415 +Au 2.53000236 1.78898191 0.00000000 0.00011341 0.00146785 -0.00089414 +3 +Lattice="-2.8380658626556396 -0.0 -2.8380658626556396 2.8380658626556396 -2.8380658626556396 0.0 -2.708745241165161 -2.708745241165161 2.708745241165161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.989511489868164 pbc="T T T" +Te -0.85980803 -3.69787288 0.85980803 -0.00299598 0.00078372 0.00040489 +Au -1.82041645 -1.82041574 -1.01764929 -0.01415024 -0.01631068 0.01564418 +Au -0.02852018 -0.02851938 0.02852018 0.01714623 0.01552697 -0.01604908 +3 +Lattice="-2.4090487957000732 -0.0 -2.4090487957000732 -0.0 -3.406973123550415 0.0 -3.407486915588379 1.7034865617752075 5.816535472869873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.855026245117188 pbc="T T T" +Pb -2.95486498 -1.70348656 0.54581738 0.00549915 -0.00103030 -0.00534125 +Pb -5.60353041 -1.70348656 3.19448256 -0.00381392 0.00030484 0.00536383 +Au -3.07467341 0.00000000 3.07467437 -0.00168522 0.00072546 -0.00002256 +3 +Lattice="-1.8519964218139648 -0.0 -1.8519964218139648 -0.0 -2.6191210746765137 0.0 -2.9036364555358887 1.3095605373382568 4.7556328773498535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.493009567260742 pbc="T T T" +Fe -4.60115814 -1.30956054 2.74916244 -0.00207739 -0.00128573 0.00464331 +Fe -2.70756316 0.00000000 2.70756364 0.00265735 -0.00134423 -0.00222902 +Au -2.20254230 -1.30956054 0.35054648 -0.00058006 0.00262997 -0.00241436 +3 +Lattice="2.4777448177337646 -0.0 2.4777448177337646 2.4777448177337646 0.0 -2.4777448177337646 -2.4777448177337646 4.3446855545043945 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.181310653686523 pbc="T T T" +Sc 0.00000000 2.89645720 0.00000000 -0.00112058 -0.00174523 0.00182545 +Au 2.47774482 4.31770039 0.00000000 0.00000789 0.00606639 -0.00112223 +Au 2.47774482 1.47521436 0.00000000 0.00111268 -0.00432116 -0.00070322 +3 +Lattice="-1.9728628396987915 -0.0 -1.9728628396987915 1.9728628396987915 -1.9728628396987915 -0.0 -3.9369020462036133 -3.9369020462036133 3.9369020462036133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.826789855957031 pbc="T T T" +Pd -5.89299536 -3.92013335 1.94727099 -0.00002089 0.00066149 -0.00034986 +Pd -1.98374915 -3.95661259 1.98375034 -0.00041698 -0.00028245 0.00012557 +Au -1.96992135 -1.96992195 -0.00294037 0.00043786 -0.00037904 0.00022429 +3 +Lattice="-2.6087865829467773 0.0 -2.6087865829467773 -0.0 -3.689253807067871 0.0 -1.9247303009033203 1.8446269035339355 4.533516883850098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.715084075927734 pbc="T T T" +Sm -2.15274882 0.00000000 2.15274882 -0.00318954 0.00062211 0.00274264 +Au -2.36549878 -1.84462690 -0.24328794 0.00522700 -0.00151647 -0.00689590 +Au -0.01526864 0.00000000 0.01526864 -0.00203747 0.00089437 0.00415325 +2 +Lattice="2.732090473175049 0.0 2.732090473175049 2.732090473175049 -0.0 -2.732090473175049 0.0 3.8637595176696777 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.20145845413208 pbc="T T T" +K 2.73208976 1.93187976 0.00000000 0.00095532 -0.00136732 -0.00149959 +Au -0.00000077 0.00000000 0.00000000 -0.00095532 0.00136732 0.00149958 +3 +Lattice="1.971828818321228 0.0 1.971828818321228 1.971828818321228 0.0 -1.971828818321228 -1.971828818321228 5.817758083343506 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.452760696411133 pbc="T T T" +Tc 1.97182822 2.10375929 0.00000000 -0.00023961 -0.00763626 -0.00357023 +Tc -0.00000056 3.71399856 0.00000000 -0.00125976 0.00877357 0.00092349 +Au -0.00000056 0.00000000 0.00000000 0.00149937 -0.00113736 0.00264674 +2 +Lattice="2.1399617195129395 -0.0 2.1399617195129395 2.1399617195129395 -2.1399617195129395 -0.0 5.490213871002197 3.3502519130706787 -3.3502519130706787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.2417678833007812 pbc="T T T" +Au 4.88506794 0.60514605 -0.60514605 -0.00010807 -0.00082910 0.00094270 +Kr -0.00000051 0.00000101 -0.00000101 0.00010803 0.00082910 -0.00094269 +3 +Lattice="-2.4736294746398926 0.0 -2.4736294746398926 0.0 -3.498241662979126 -0.0 -2.6329824924468994 1.749120831489563 5.106612205505371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.148406982421875 pbc="T T T" +Au -2.32760000 -1.74912083 -0.14602885 0.18141526 0.00047438 -0.18060382 +Au -0.19914602 0.00000000 0.19914670 -0.18099795 0.00068051 0.17926556 +I -2.57986426 0.00000000 2.57986498 -0.00041731 -0.00115488 0.00133829 +3 +Lattice="-2.231518030166626 -0.0 -2.231518030166626 2.231518030166626 -2.231518030166626 -0.0 -3.462833881378174 -3.462833881378174 3.462833881378174" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.838959693908691 pbc="T T T" +Ga -0.02732516 -0.02732516 0.02732516 0.01259996 0.01056761 -0.01230137 +Ga -1.53739226 -3.76891017 1.53739226 -0.01417580 -0.01046714 0.01144560 +Au -1.89811766 -1.89811766 -0.33340028 0.00157585 -0.00010047 0.00085577 +3 +Lattice="1.8990274667739868 -0.0 1.8990274667739868 1.8990274667739868 -0.0 -1.8990274667739868 -1.8990274667739868 7.788300037384033 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.7760372161865234 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00009202 0.00784940 -0.00013071 +He 1.89902747 3.89116812 0.00000000 0.00031915 -0.01395804 0.00036970 +He 0.00000000 3.89713192 0.00000000 -0.00041120 0.00610865 -0.00023897 +3 +Lattice="-2.453817844390869 0.0 -2.453817844390869 0.0 -3.751452684402466 0.0 -1.4849450588226318 1.875726342201233 3.938762664794922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.541460990905762 pbc="T T T" +Al -0.01156324 0.00000001 0.01156325 -0.02060036 -0.00226097 0.02371758 +Al -1.79633927 0.00000001 1.79633927 0.02215667 -0.00098606 -0.02382487 +Au -2.13086009 -1.87572634 -0.32295763 -0.00155630 0.00324703 0.00010730 +2 +Lattice="2.1296091079711914 -0.0 2.1296091079711914 2.1296091079711914 0.0 -2.1296091079711914 0.0 4.1258544921875 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.371350288391113 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00024158 -0.00167784 -0.00138711 +Au 2.12960911 2.06292725 0.00000000 -0.00024156 0.00167784 0.00138711 +3 +Lattice="2.050340414047241 -0.0 2.050340414047241 2.050340414047241 -0.0 -2.050340414047241 -2.050340414047241 5.570374965667725 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.264287948608398 pbc="T T T" +Si 2.05033970 1.88164854 0.00000000 0.00079971 0.00290222 -0.00241163 +Si -0.00000058 3.68872643 0.00000000 -0.00138936 -0.00501935 0.00134147 +Au -0.00000058 0.00000000 0.00000000 0.00058963 0.00211711 0.00107015 +3 +Lattice="1.852016806602478 0.0 1.852016806602478 1.852016806602478 -0.0 -1.852016806602478 -1.852016806602478 5.415905952453613 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.4896297454834 pbc="T T T" +Fe 1.85201621 2.02380252 0.00000000 -0.00022228 0.00022027 -0.00200257 +Fe -0.00000052 3.39210367 0.00000000 0.00094283 0.00257213 0.00236270 +Au 1.85201621 0.00000000 -1.85201681 -0.00072061 -0.00279239 -0.00036011 +2 +Lattice="3.299032688140869 -1.0369999472459313e-06 3.2990334033966064 3.2990334033966064 -3.299032688140869 -1.0369999472459313e-06 4.398710250854492 1.0996778011322021 -1.099676251411438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.039025783538818 pbc="T T T" +K 0.00000000 0.00000000 0.00000000 0.00081510 -0.00038341 -0.00365343 +Au 5.49838829 -1.09967804 1.09967804 -0.00081510 0.00038341 0.00365343 +2 +Lattice="2.036177635192871 -0.0 2.036177635192871 2.036177635192871 -0.0 -2.036177635192871 0.0 2.879589796066284 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.413639068603516 pbc="T T T" +B 2.03617716 1.43979502 0.00000000 0.00030803 0.00026606 0.00056958 +Au -0.00000058 0.00000000 0.00000000 -0.00030802 -0.00026607 -0.00056959 +3 +Lattice="2.600973606109619 0.0 2.600973606109619 2.600973606109619 0.0 -2.600973606109619 -2.600973606109619 4.54725980758667 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.168413162231445 pbc="T T T" +Gd 0.00000000 3.03150630 0.00000000 0.00117867 -0.00012358 -0.00229826 +Au 2.60097361 4.56482744 0.00000000 -0.00067821 -0.00561301 0.00181515 +Au 2.60097361 1.49818528 0.00000000 -0.00050045 0.00573657 0.00048311 +3 +Lattice="-1.956150770187378 0.0 -1.956150770187378 1.956150770187378 -1.956150770187378 0.0 -4.000590801239014 -4.000590801239014 4.000590801239014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.8107967376709 pbc="T T T" +Re -3.93174076 -3.93174076 3.93174076 -0.01331709 -0.00802314 0.00245368 +Re -2.08385992 -4.04001093 2.08385992 0.01394313 0.00448548 -0.00285249 +Au -1.98558044 -1.98558044 0.02942966 -0.00062603 0.00353764 0.00039883 +3 +Lattice="2.362352132797241 0.0 2.362352132797241 2.362352132797241 0.0 -2.362352132797241 -2.362352132797241 5.113073348999023 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.031292915344238 pbc="T T T" +Pm 2.36235166 2.01408148 0.00000000 -0.00153888 -0.00522559 0.00085185 +Pm -0.00000067 3.09899187 0.00000000 0.00103577 0.00625693 -0.00075892 +Au -0.00000067 0.00000000 0.00000000 0.00050311 -0.00103134 -0.00009293 +2 +Lattice="2.023482084274292 -0.0 2.023482084274292 2.023482084274292 -2.023482084274292 0.0 4.072391986846924 2.0489096641540527 -2.0489096641540527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.254419326782227 pbc="T T T" +Ag 0.00000000 0.00000000 0.00000000 0.00018623 -0.00004020 0.00058162 +Au 4.05967808 0.01271379 -0.01271379 -0.00018622 0.00004020 -0.00058162 +2 +Lattice="2.186138391494751 -0.0 2.186138391494751 2.186138391494751 0.0 -2.186138391494751 -0.0 3.703739881515503 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.492071151733398 pbc="T T T" +Ge 2.18613768 1.85186958 0.00000000 0.00029743 -0.00198262 0.00042123 +Au -0.00000062 3.70373940 0.00000000 -0.00029743 0.00198261 -0.00042124 +3 +Lattice="2.5266363620758057 -0.0 2.5266363620758057 2.5266363620758057 -0.0 -2.5266363620758057 -2.5266363620758057 5.297407627105713 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.163813591003418 pbc="T T T" +Au 0.00000000 0.29817823 0.00000000 0.00048908 0.34688911 0.00010557 +Au 2.52663636 1.46762276 0.00000000 -0.00176610 -0.34508517 0.00031084 +I 0.00000000 3.53160429 0.00000000 0.00127703 -0.00180401 -0.00041640 +3 +Lattice="2.5776898860931396 -0.0 2.5776898860931396 2.5776898860931396 -0.0 -2.5776898860931396 -2.5776898860931396 4.493878364562988 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.158620834350586 pbc="T T T" +Yb 0.00000000 2.99591994 0.00000000 -0.00072464 -0.00143643 0.00221376 +Au 2.57768989 4.49979782 0.00000000 0.00093688 0.00398923 0.00157059 +Au 2.57768989 1.49204230 0.00000000 -0.00021225 -0.00255281 -0.00378435 +3 +Lattice="-2.9373297691345215 0.0 -2.9373297691345215 0.0 -4.154011249542236 -0.0 -4.369108200073242 2.077005624771118 7.306437969207764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.063604354858398 pbc="T T T" +Rb -0.58782780 0.00000000 0.58782780 0.01086146 -0.00069870 -0.00924812 +Rb -3.30402160 0.00000000 3.30402160 -0.00783184 0.00028484 0.00580238 +Au -3.41458941 -2.07700562 0.47725978 -0.00302961 0.00041385 0.00344573 +3 +Lattice="2.6094563007354736 -0.0 2.6094563007354736 2.6094563007354736 -0.0 -2.6094563007354736 -2.6094563007354736 4.565637111663818 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.711767196655273 pbc="T T T" +Sm 0.00000000 3.04375696 0.00000000 -0.00151082 0.00056669 0.00108666 +Au 0.00000000 0.01839019 0.00000000 -0.00173532 0.01406506 -0.00108756 +Au 2.60945630 1.50348651 0.00000000 0.00324613 -0.01463176 0.00000089 +3 +Lattice="-2.4811034202575684 -0.0 -2.4811034202575684 2.4811034202575684 -2.4811034202575684 -0.0 -3.2697577476501465 -3.2697577476501465 3.2697577476501465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.954381942749023 pbc="T T T" +Sc -1.35280490 -3.83390784 1.35280490 0.00299931 0.00262075 0.00391115 +Au -1.94407105 -1.94407034 -0.53703243 0.00083094 0.00394496 -0.00650136 +Au -3.24264216 -3.24264169 3.24264216 -0.00383026 -0.00656569 0.00259022 +3 +Lattice="-2.0256564617156982 0.0 -2.0256564617156982 -0.0 -3.9560630321502686 0.0 -1.9907134771347046 1.9780315160751343 4.016369819641113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.50604248046875 pbc="T T T" +Pd -2.00236106 0.00000000 2.00236106 -0.00033243 -0.00181036 -0.00091120 +Au -2.02336812 -1.97803152 -0.00228838 -0.01683351 -0.00105519 0.01946684 +Au -4.00701046 -1.97803152 1.98135424 0.01716594 0.00286554 -0.01855566 +3 +Lattice="2.4306459426879883 -0.0 2.4306459426879883 2.4306459426879883 -0.0 -2.4306459426879883 -2.4306459426879883 5.813560485839844 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.297048568725586 pbc="T T T" +Sb 2.43064523 1.74143994 0.00000000 -0.00082594 -0.05510109 -0.00110498 +Sb -0.00000069 4.07212067 0.00000000 0.00088454 0.05853628 0.00095129 +Au -0.00000069 0.00000000 0.00000000 -0.00005858 -0.00343521 0.00015369 +2 +Lattice="2.318009614944458 0.0 2.318009614944458 2.318009614944458 -0.0 -2.318009614944458 -0.0 3.9554684162139893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.046380043029785 pbc="T T T" +Sb 2.31800914 1.97773457 0.00000000 -0.00051231 0.00060452 0.00055802 +Au -0.00000066 0.00000035 0.00000000 0.00051232 -0.00060452 -0.00055802 +3 +Lattice="-2.1129367351531982 0.0 -2.1129367351531982 0.0 -2.988168954849243 -0.0 -2.8745739459991455 1.4940844774246216 4.987510681152344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.122703552246094 pbc="T T T" +Ti -4.97616243 -1.49408448 2.86322641 -0.00155213 -0.00063371 0.00125330 +Ti -2.63204193 0.00000000 2.63204265 0.00021549 -0.00092218 -0.00216923 +Au -2.36681509 -1.49408448 0.25387928 0.00133666 0.00155589 0.00091593 +2 +Lattice="2.03828501701355 -0.0 2.03828501701355 2.03828501701355 -2.03828501701355 -0.0 4.108940601348877 2.070655345916748 -2.070655345916748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.116016387939453 pbc="T T T" +Ta 6.14722443 2.07065535 -0.03237117 -0.00171179 -0.00025454 0.00143683 +Au 4.09275389 0.01618515 -0.01618602 0.00171181 0.00025456 -0.00143684 +3 +Lattice="-3.3841428756713867 0.0 -3.3841428756713867 3.3841428756713867 -3.3841428756713867 0.0 -4.8308000564575195 -4.8308000564575195 4.8308000564575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.932102680206299 pbc="T T T" +Rb -0.48563251 -0.48563251 0.48563251 -0.00162776 -0.00220792 0.00133293 +Rb -1.60685265 -4.99099541 1.60685265 0.00395882 0.00542391 -0.00270341 +Au -2.73831391 -2.73831391 -0.64582884 -0.00233106 -0.00321599 0.00137048 +3 +Lattice="-2.0163159370422363 0.0 -2.0163159370422363 0.0 -4.005472660064697 -0.0 -2.004582405090332 2.0027363300323486 4.020898342132568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.534887313842773 pbc="T T T" +Pt -2.00849295 -0.00000094 2.00849295 -0.00051436 0.00129787 -0.00052655 +Au -2.02061725 -2.00273728 0.00430121 -0.01369549 -0.00150776 0.01722009 +Au -4.01268482 -2.00273728 1.99636877 0.01420986 0.00020988 -0.01669353 +3 +Lattice="-2.8460471630096436 0.0 -2.8460471630096436 2.8460471630096436 -2.8460471630096436 0.0 -3.666245222091675 -3.666245222091675 3.666245222091675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.08689022064209 pbc="T T T" +Tm -0.25705606 -0.25705606 0.25705606 -0.00976904 -0.01257693 0.01299068 +Tm -1.23842490 -4.08447218 1.23842490 0.01229516 0.00950892 -0.01256292 +Au -2.17076397 -2.17076397 -0.67528313 -0.00252611 0.00306802 -0.00042775 +2 +Lattice="1.9617853164672852 -0.0 1.9617853164672852 1.9617853164672852 0.0 -1.9617853164672852 -0.0 3.9309918880462646 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.596687316894531 pbc="T T T" +Rh 1.96178472 1.96549535 0.00000000 -0.00048803 0.00072812 -0.00043445 +Au 1.96178472 -0.00000055 -1.96178532 0.00048803 -0.00072812 0.00043444 +3 +Lattice="-1.9395705461502075 -0.0 -1.9395705461502075 -0.0 -3.9011600017547607 0.0 -1.9641268253326416 1.9505800008773804 3.9036974906921387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.256208419799805 pbc="T T T" +Tc -3.86139226 -1.95058191 1.92182231 -0.00317663 0.00144091 0.00604235 +Tc -1.99824619 -0.00000192 1.99824667 0.00187829 0.00122234 -0.00697629 +Au -1.94775581 -1.95058191 0.00818582 0.00129837 -0.00266325 0.00093396 +2 +Lattice="2.1373486518859863 -0.0 2.1373486518859863 2.1373486518859863 -0.0 -2.1373486518859863 -0.0 3.022667407989502 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.990130424499512 pbc="T T T" +Mn 2.13734818 1.51133370 0.00000000 -0.00027057 -0.00006284 -0.00036000 +Au -0.00000060 0.00000000 0.00000000 0.00027053 0.00006283 0.00035999 +2 +Lattice="2.6631505489349365 -8.370000159629853e-07 2.6631507873535156 2.6631507873535156 -2.6631505489349365 -8.370000159629853e-07 3.5508675575256348 0.887717604637146 -0.8877162933349609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.596108436584473 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 0.00005386 0.00099121 0.00013531 +Au 4.43858433 -0.88771683 0.88771683 -0.00005387 -0.00099121 -0.00013530 +2 +Lattice="2.0133209228515625 -0.0 2.0133209228515625 2.0133209228515625 0.0 -2.0133209228515625 -0.0 4.120996952056885 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.288923263549805 pbc="T T T" +Ag 2.01332021 2.06049871 0.00000000 -0.00039357 -0.00000650 0.00193465 +Au -0.00000057 0.00000029 0.00000000 0.00039355 0.00000650 -0.00193464 +3 +Lattice="2.051788091659546 -0.0 2.051788091659546 2.051788091659546 -0.0 -2.051788091659546 -2.051788091659546 4.972805976867676 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.350188255310059 pbc="T T T" +Be 0.00000000 3.31520391 0.00000000 -0.00096580 -0.00142361 -0.00115094 +Au 2.05178809 4.73223352 0.00000000 0.00234912 0.01505958 -0.00125709 +Au 2.05178809 1.89817429 0.00000000 -0.00138332 -0.01363595 0.00240803 +3 +Lattice="-2.5241847038269043 0.0 -2.5241847038269043 2.5241847038269043 -2.5241847038269043 -0.0 -2.7467150688171387 -2.7467150688171387 2.7467150688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.965511322021484 pbc="T T T" +P -0.98974890 -3.51393294 0.98974890 -0.00158427 -0.00470815 0.00662106 +Au -1.82809711 -1.82809639 -0.69608766 -0.03576839 -0.03659295 0.03683074 +Au -2.67558551 -2.67558479 2.67558551 0.03735264 0.04130109 -0.04345178 +3 +Lattice="-2.7389612197875977 0.0 -2.7389612197875977 2.7389612197875977 -2.7389612197875977 -0.0 -3.2138969898223877 -3.2138969898223877 3.2138969898223877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.521980285644531 pbc="T T T" +Sn -0.12389564 -0.12389564 0.12389564 -0.04812545 -0.05367301 0.05062877 +Sn -1.10571361 -3.84467483 1.10571361 0.04609227 0.05263568 -0.04900560 +Au -1.98428524 -1.98428524 -0.75467598 0.00203317 0.00103731 -0.00162317 +3 +Lattice="-1.8035035133361816 -0.0 -1.8035035133361816 1.8035035133361816 -1.8035035133361816 -0.0 -4.212498188018799 -4.212498188018799 4.212498188018799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.12462043762207 pbc="T T T" +Au -2.00533366 -2.00533366 0.20183071 0.00057831 0.00234854 -0.00267279 +C -3.51041484 -3.51041484 3.51041532 -0.00226281 0.00474225 0.00731751 +C -2.90924692 -4.71275043 2.90924764 0.00168449 -0.00709073 -0.00464473 +3 +Lattice="-2.8400232791900635 0.0 -2.8400232791900635 2.8400232791900635 -2.8400232791900635 -0.0 -3.3435118198394775 -3.3435118198394775 3.3435118198394775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.82343578338623 pbc="T T T" +Tl -2.20573807 -2.20573807 -0.63428456 -0.02837783 -0.02776946 0.02837620 +Tl -3.19895148 -3.19895148 3.19895244 0.02283813 0.02319016 -0.02560842 +Au -1.28233314 -4.12235641 1.28233385 0.00553970 0.00457929 -0.00276779 +3 +Lattice="-3.3787171840667725 -0.0 -3.3787171840667725 3.3787171840667725 -3.3787171840667725 -0.0 -2.384061813354492 -2.384061813354492 2.384061813354492" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.923126220703125 pbc="T T T" +Ba -0.46313614 -3.84185243 0.46313614 0.00146601 -0.00092128 -0.00186391 +Au -1.52358329 -1.52358234 -1.85513377 -0.00146561 0.00117103 0.00327475 +Au -3.77606130 -0.39734331 -2.98137283 -0.00000040 -0.00024975 -0.00141084 +3 +Lattice="1.8842945098876953 0.0 1.8842945098876953 1.8842945098876953 -0.0 -1.8842945098876953 -1.8842945098876953 6.641366958618164 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.156217575073242 pbc="T T T" +Mo 1.88429403 2.21144414 0.00000000 0.00253041 -0.00337972 -0.00186619 +Mo -0.00000053 4.42992640 0.00000000 -0.00470551 0.00554655 0.00111809 +Au 1.88429403 6.64136887 0.00000000 0.00217509 -0.00216675 0.00074810 +3 +Lattice="2.100324869155884 0.0 2.100324869155884 2.100324869155884 -0.0 -2.100324869155884 -2.100324869155884 4.51909875869751 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.367721557617188 pbc="T T T" +Cr 2.10032415 1.74958134 0.00000000 0.00144155 0.00010715 -0.00114694 +Cr -0.00000059 2.76951981 0.00000000 -0.00493633 -0.00037565 0.00123100 +Au 2.10032415 4.51909971 0.00000000 0.00349476 0.00026854 -0.00008405 +3 +Lattice="1.8428444862365723 0.0 1.8428444862365723 1.8428444862365723 0.0 -1.8428444862365723 -1.8428444862365723 6.310389041900635 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.508195877075195 pbc="T T T" +V 1.84284401 2.15197706 0.00000000 0.00116098 0.00697082 0.00061844 +V -0.00000052 4.15841198 0.00000000 -0.00130516 -0.00578406 0.00263371 +Au 1.84284401 0.00000000 -1.84284449 0.00014421 -0.00118681 -0.00325218 +3 +Lattice="2.5896339416503906 0.0 2.5896339416503906 2.5896339416503906 -0.0 -2.5896339416503906 -2.5896339416503906 4.521155834197998 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.630064964294434 pbc="T T T" +Ho 0.00000000 3.01410389 0.00000000 0.00118389 -0.00166423 0.00240707 +Au 2.58963394 4.53476238 0.00000000 -0.00146427 -0.00304312 -0.00060458 +Au 2.58963394 1.49344540 0.00000000 0.00028038 0.00470736 -0.00180250 +3 +Lattice="-2.4753501415252686 -0.0 -2.4753501415252686 0.0 -3.500673294067383 -0.0 -2.3873250484466553 1.7503366470336914 4.862675189971924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.639729499816895 pbc="T T T" +Pb -2.44600773 -1.75033665 -0.02934062 -0.00206512 -0.00184118 -0.00115012 +Au -4.73596001 -1.75033665 2.26061177 -0.00050031 0.00161589 0.00062550 +Au -2.54338026 0.00000000 2.54338217 0.00256544 0.00022529 0.00052461 +3 +Lattice="2.226598024368286 0.0 2.226598024368286 2.226598024368286 0.0 -2.226598024368286 -2.226598024368286 6.163722038269043 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.407413482666016 pbc="T T T" +Te 0.00000000 4.10914850 0.00000000 -0.00038650 -0.00247432 0.00185961 +Au 0.00000000 0.13878582 0.00000000 -0.00000425 -0.00046007 -0.00172409 +Au 2.22659802 1.91578901 0.00000000 0.00039077 0.00293440 -0.00013551 +3 +Lattice="2.350052833557129 -0.0 2.350052833557129 2.350052833557129 0.0 -2.350052833557129 -2.350052833557129 4.371498107910156 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.885062217712402 pbc="T T T" +Al 0.00000000 2.91433120 0.00000000 -0.00107659 0.00218317 0.00002335 +Au 2.35005283 4.28457499 0.00000000 -0.00030512 0.00984727 0.00014542 +Au 2.35005283 1.54408741 0.00000000 0.00138170 -0.01203049 -0.00016876 +3 +Lattice="2.13238525390625 0.0 2.13238525390625 2.13238525390625 0.0 -2.13238525390625 -2.13238525390625 6.543032646179199 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.839504718780518 pbc="T T T" +Hg 2.13238478 6.45659208 0.00000000 0.00052161 0.00340270 -0.00054916 +Hg 2.13238478 2.26745152 0.00000000 0.00063218 -0.00251859 0.00071051 +Au -0.00000060 4.36202192 0.00000000 -0.00115378 -0.00088412 -0.00016135 +3 +Lattice="-2.008701801300049 0.0 -2.008701801300049 2.008701801300049 -2.008701801300049 0.0 -4.0521674156188965 -4.0521674156188965 4.0521674156188965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.057199478149414 pbc="T T T" +W -2.03187680 -4.04057789 2.03187680 -0.00325225 -0.00072066 0.00040589 +Au -2.04776192 -2.04776144 0.03906027 0.00543846 0.00345752 -0.00330343 +Au -2.01599169 -6.03339481 4.02469349 -0.00218618 -0.00273676 0.00289750 +2 +Lattice="2.272260904312134 -0.0 2.272260904312134 2.272260904312134 0.0 -2.272260904312134 0.0 3.2134628295898438 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.905512809753418 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00016951 0.00150430 0.00073905 +S 2.27226090 1.60673141 0.00000000 -0.00016952 -0.00150430 -0.00073905 +3 +Lattice="-2.074594259262085 0.0 -2.074594259262085 2.074594259262085 -2.074594259262085 -0.0 -3.86971378326416 -3.86971378326416 3.86971378326416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.589282989501953 pbc="T T T" +Ti -3.84332180 -3.84332180 3.84332180 -0.02566127 -0.02535541 0.03072248 +Ti -1.91466987 -3.98926401 1.91466987 0.02573815 0.02475516 -0.03150560 +Au -1.98143601 -1.98143601 -0.09315815 -0.00007689 0.00060025 0.00078309 +3 +Lattice="-2.5075597763061523 -0.0 -2.5075597763061523 2.5075597763061523 -2.5075597763061523 0.0 -3.768501043319702 -3.768501043319702 3.768501043319702" Properties=species:S:1:pos:R:3:forces:R:3 energy=29.33873748779297 pbc="T T T" +Ce 0.00272724 0.00272724 -0.00272724 -0.02960815 -0.02937006 0.02644397 +Ce -1.67920887 -4.18676901 1.67920887 0.02600070 0.03249940 -0.02262674 +Au -2.09202075 -2.09202075 -0.41553909 0.00360745 -0.00312936 -0.00381721 +3 +Lattice="-2.5551536083221436 -0.0 -2.5551536083221436 2.5551536083221436 -2.5551536083221436 0.0 -3.927431583404541 -3.927431583404541 3.927431583404541" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.831396102905273 pbc="T T T" +Lu -0.16892780 -0.16892780 0.16892780 -0.26754573 -0.27137908 0.27562386 +Lu -1.59764123 -4.15279484 1.59764123 0.26796061 0.26901686 -0.27239957 +Au -2.16086149 -2.16086149 -0.39429229 -0.00041490 0.00236221 -0.00322427 +3 +Lattice="-1.9945027828216553 0.0 -1.9945027828216553 1.9945027828216553 -1.9945027828216553 0.0 -3.953303337097168 -3.953303337097168 3.953303337097168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.348859786987305 pbc="T T T" +V -1.97070205 -3.96520448 1.97070205 0.00024729 0.00342914 0.00337618 +Au -2.04038477 -2.04038405 0.04588186 -0.00204823 -0.00509473 -0.00221775 +Au -1.90101945 -5.89002466 3.89552236 0.00180094 0.00166558 -0.00115840 +3 +Lattice="-2.5550618171691895 -0.0 -2.5550618171691895 -0.0 -3.613389015197754 0.0 -1.8465497493743896 1.806694507598877 4.401611328125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.29720687866211 pbc="T T T" +Lu -2.08272004 0.00000000 2.08272004 -0.00105473 0.00007968 0.00198235 +Au -2.32713819 -1.80669451 -0.22792353 -0.00169315 -0.00064990 0.00364910 +Au -4.39336348 -1.80669451 1.83830166 0.00274788 0.00057022 -0.00563145 +2 +Lattice="1.9476386308670044 -0.0 1.9476386308670044 1.9476386308670044 0.0 -1.9476386308670044 0.0 3.9537267684936523 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.553778648376465 pbc="T T T" +Ru 1.94763803 1.97686303 0.00000000 -0.00113128 -0.00386012 -0.00110564 +Au 1.94763803 -0.00000026 -1.94763863 0.00113131 0.00386012 0.00110563 +2 +Lattice="2.096222400665283 0.0 2.096222400665283 2.096222400665283 -0.0 -2.096222400665283 0.0 3.7135767936706543 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.030538558959961 pbc="T T T" +Si 2.09622192 1.85678780 0.00000000 -0.00064512 -0.00037688 -0.00082566 +Au -0.00000059 -0.00000062 0.00000000 0.00064512 0.00037688 0.00082567 +3 +Lattice="1.9682042598724365 0.0 1.9682042598724365 1.9682042598724365 0.0 -1.9682042598724365 -1.9682042598724365 5.921658992767334 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.881694793701172 pbc="T T T" +Pd 1.96820378 2.00898886 0.00000000 -0.00091013 -0.01072557 -0.00027929 +Pd -0.00000056 3.91267014 0.00000000 0.00104123 0.01039009 0.00207030 +Au -0.00000056 0.00000000 0.00000000 -0.00013109 0.00033548 -0.00179101 +3 +Lattice="-3.037729024887085 -0.0 -3.037729024887085 3.037729024887085 -3.037729024887085 -0.0 -2.9448277950286865 -2.9448277950286865 2.9448277950286865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.30935287475586 pbc="T T T" +Bi -2.13220835 -2.13220835 -0.90551966 -0.17566511 -0.17518629 0.17389771 +Bi -2.80680513 -2.80680513 2.80680609 0.17526360 0.17401481 -0.17294785 +Au -0.95064235 -3.98837137 0.95064318 0.00040154 0.00117149 -0.00094985 +3 +Lattice="-3.309671401977539 0.0 -3.309671401977539 3.309671401977539 -3.309671401977539 0.0 -1.871238112449646 -1.871238112449646 1.871238112449646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.649971008300781 pbc="T T T" +Ho -0.14426814 -3.45393872 0.14426814 -0.00206009 -0.00079134 -0.00032559 +Au -1.41509688 -1.41509593 -1.89457452 -0.00025979 0.00105718 -0.00192872 +Au 2.99779868 -3.62154317 0.31187272 0.00231988 -0.00026585 0.00225430 +3 +Lattice="-1.9841952323913574 0.0 -1.9841952323913574 1.9841952323913574 -1.9841952323913574 0.0 -3.5065977573394775 -3.5065977573394775 3.5065977573394775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.257705688476562 pbc="T T T" +Cr -3.34940886 -3.34940886 3.34940886 0.00139887 -0.00688997 0.00569420 +Cr -1.83352232 -3.81771755 1.83352232 -0.00151919 0.00552254 -0.00634456 +Au -1.83026433 -1.83026433 -0.15393093 0.00012035 0.00136746 0.00065032 +3 +Lattice="2.627608060836792 -0.0 2.627608060836792 2.627608060836792 0.0 -2.627608060836792 -2.627608060836792 4.995244026184082 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.260539054870605 pbc="T T T" +Sr 0.00000000 3.33016300 0.00000000 0.00064713 0.00163934 -0.00400872 +Au 0.00000000 0.19774280 0.00000000 0.00187588 0.00734660 0.00195663 +Au 2.62760806 1.46733904 0.00000000 -0.00252301 -0.00898595 0.00205209 +2 +Lattice="1.951927900314331 -0.0 1.951927900314331 1.951927900314331 -1.951927900314331 0.0 3.976694345474243 2.024766445159912 -2.024766445159912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.150635719299316 pbc="T T T" +Tc 0.00000000 0.00000000 0.00000000 -0.00071297 -0.00239041 -0.00313044 +Au 3.94027495 0.03641926 -0.03641926 0.00071301 0.00239044 0.00313041 +3 +Lattice="-3.255044937133789 0.0 -3.255044937133789 3.255044937133789 -3.255044937133789 0.0 -2.793921709060669 -2.793921709060669 2.793921709060669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.02506160736084 pbc="T T T" +Rb -0.77760100 -4.03264475 0.77760100 -0.00071030 0.00283589 -0.00096038 +Au -1.55067003 -1.55066907 -1.70437479 0.00207251 -0.00102883 0.00281368 +Au -0.46565500 -0.46565408 0.46565500 -0.00136220 -0.00180707 -0.00185331 +3 +Lattice="1.9940160512924194 -0.0 1.9940160512924194 1.9940160512924194 0.0 -1.9940160512924194 -1.9940160512924194 9.820610046386719 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.255768299102783 pbc="T T T" +Ar 0.00000000 6.54707432 0.00000000 0.00091176 -0.00102174 0.00104666 +Au 0.00000000 0.59943342 0.00000000 -0.00000418 -0.02240473 0.00202485 +Au 1.99401605 2.67410541 0.00000000 -0.00090754 0.02342650 -0.00307152 +2 +Lattice="2.455907106399536 0.0 2.455907106399536 2.455907106399536 -0.0 -2.455907106399536 -0.0 3.627331495285034 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.564581394195557 pbc="T T T" +Te 2.45590663 1.81366539 0.00000000 -0.00179515 -0.00140782 0.00207025 +Au -0.00000069 -0.00000035 0.00000000 0.00179511 0.00140782 -0.00207024 +2 +Lattice="2.9357385635375977 -0.0 2.9357385635375977 2.9357385635375977 -0.0 -2.9357385635375977 0.0 4.151761531829834 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.128371715545654 pbc="T T T" +Cs 2.93573761 2.07588077 0.00000000 0.00073177 -0.00011420 -0.00090162 +Au -0.00000083 0.00000000 0.00000000 -0.00073176 0.00011420 0.00090162 +3 +Lattice="-2.1100871562957764 0.0 -2.1100871562957764 2.1100871562957764 -2.1100871562957764 0.0 -3.9903273582458496 -3.9903273582458496 3.9903273582458496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.253969192504883 pbc="T T T" +Cd -1.95685601 -4.06694221 1.95685601 -0.00082112 -0.00072435 -0.00078041 +Au -2.03277040 -2.03276968 -0.07731667 -0.00085874 -0.00151727 0.00219594 +Au -0.00070128 -2.11078763 -2.10938573 0.00167985 0.00224162 -0.00141552 +3 +Lattice="-1.9248404502868652 -0.0 -1.9248404502868652 -0.0 -4.089560508728027 -0.0 -2.0764920711517334 2.0447802543640137 4.001332759857178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.259584426879883 pbc="T T T" +Re -2.02594137 0.00000000 2.02594137 -0.00396453 0.00244051 -0.00052313 +Au -1.99701333 -2.04478025 0.07217299 -0.00810740 0.00164499 0.01339861 +Au -3.97970986 -2.04478025 2.05486941 0.01207192 -0.00408548 -0.01287547 +3 +Lattice="-2.172880172729492 0.0 -2.172880172729492 -0.0 -3.072885036468506 0.0 -2.9799399375915527 1.536442518234253 5.152820110321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.025634765625 pbc="T T T" +Au -2.39554620 -1.53644252 0.22266811 -0.00839079 -0.00070321 0.00891009 +Au -0.04635248 0.00000000 0.04635439 0.00846418 0.00205168 -0.00919507 +Cl -2.71091938 0.00000000 2.71092129 -0.00007346 -0.00134848 0.00028500 +3 +Lattice="-1.8854730129241943 -0.0 -1.8854730129241943 -0.0 -4.443741321563721 -0.0 -1.9636820554733276 2.2218706607818604 3.8491551876068115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.438488006591797 pbc="T T T" +Au -1.86107719 -2.22187090 -0.02439535 0.06755876 0.00662873 -0.07118516 +Au -0.05046413 -0.00000027 0.05046467 -0.07432536 0.00269434 0.07246439 +He -1.93761170 -0.00000027 1.93761218 0.00676661 -0.00932307 -0.00127922 +3 +Lattice="2.6058504581451416 0.0 2.6058504581451416 2.6058504581451416 0.0 -2.6058504581451416 -2.6058504581451416 4.559891700744629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.415438652038574 pbc="T T T" +Eu 0.00000000 3.03992867 0.00000000 -0.00130894 -0.00137036 -0.00028984 +Au 0.00000000 0.02078721 0.00000000 0.00030829 -0.00151478 0.00077637 +Au 2.60585046 1.49917829 0.00000000 0.00100066 0.00288512 -0.00048653 +3 +Lattice="-2.1404290199279785 0.0 -2.1404290199279785 2.1404290199279785 -2.1404290199279785 0.0 -4.138269424438477 -4.138269424438477 4.138269424438477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.50525426864624 pbc="T T T" +Cd -0.03911364 -0.03911364 0.03911364 0.00500569 0.00394748 -0.00463103 +Cd -2.00625730 -4.14668608 2.00625730 -0.00485770 -0.00421234 0.00614132 +Au -2.09289980 -2.09289980 -0.04752907 -0.00014800 0.00026486 -0.00151031 +2 +Lattice="2.9726052284240723 -9.340000133306603e-07 2.9726057052612305 2.9726057052612305 -2.9726052284240723 -9.340000133306603e-07 3.963474750518799 0.9908700585365295 -0.9908686280250549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.179120063781738 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 -0.00053713 -0.00110381 0.00082148 +Au 4.95434284 -0.99086809 0.99086809 0.00053713 0.00110382 -0.00082148 +3 +Lattice="2.600168228149414 0.0 2.600168228149414 2.600168228149414 0.0 -2.600168228149414 -2.600168228149414 4.53727388381958 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.80270004272461 pbc="T T T" +Ca 0.00000000 3.02484918 0.00000000 0.00054424 -0.00059731 0.00064285 +Au 0.00000000 0.03538613 0.00000000 -0.00034529 0.00208423 -0.00141186 +Au 2.60016823 1.47703826 0.00000000 -0.00019895 -0.00148694 0.00076900 +3 +Lattice="-1.9733246564865112 -0.0 -1.9733246564865112 0.0 -2.7930610179901123 -0.0 -3.0 1.3965305089950562 4.973324775695801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.610692977905273 pbc="T T T" +Co -2.65777516 0.00000078 2.65777516 0.00155181 -0.00001451 0.00283281 +Au -2.41249895 -1.39652979 0.43917444 -0.00584260 -0.00191236 0.00572588 +Au -4.87637615 -1.39652979 2.90305161 0.00429080 0.00192685 -0.00855866 +2 +Lattice="2.33663272857666 -0.0 2.33663272857666 2.33663272857666 0.0 -2.33663272857666 -0.0 3.661304473876953 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.95986270904541 pbc="T T T" +In 2.33663201 1.83065152 0.00000000 0.00040632 0.00020272 -0.00124335 +Au -0.00000066 -0.00000067 0.00000000 -0.00040634 -0.00020272 0.00124334 +2 +Lattice="2.1709253787994385 -0.0 2.1709253787994385 2.1709253787994385 -2.1709253787994385 0.0 3.7823266983032227 1.6114014387130737 -1.6114014387130737" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.499151229858398 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 -0.00138014 -0.00023549 -0.00016521 +Au 4.06208849 -0.27976194 0.27976194 0.00138014 0.00023550 0.00016521 +3 +Lattice="-1.9699339866638184 -0.0 -1.9699339866638184 0.0 -3.9521467685699463 -0.0 -2.0215446949005127 1.9760733842849731 3.991478681564331" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.451120376586914 pbc="T T T" +Pt -3.97664261 -1.97607315 2.00670934 0.00609539 0.00148617 -0.00863358 +Pt -2.01917553 0.00000028 2.01917648 -0.00414623 -0.00101019 0.00691489 +Au -1.98713672 -1.97607315 0.01720360 -0.00194916 -0.00047598 0.00171871 +2 +Lattice="2.926983118057251 -9.19999990856013e-07 2.926983594894409 2.926983594894409 -2.926983118057251 -9.19999990856013e-07 3.902653217315674 0.9756705164909363 -0.9756691455841064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.169618606567383 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 0.00120500 -0.00076699 0.00042223 +Au 4.87831020 -0.97565681 0.97565681 -0.00120500 0.00076699 -0.00042223 +3 +Lattice="2.3079941272735596 -0.0 2.3079941272735596 2.3079941272735596 -0.0 -2.3079941272735596 -2.3079941272735596 4.197916507720947 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.646940231323242 pbc="T T T" +Mn 0.00000000 2.79861021 0.00000000 0.00126421 -0.00042206 0.00134002 +Au 2.30799413 4.14924145 0.00000000 0.00051825 0.00416018 -0.00244598 +Au 2.30799413 1.44797921 0.00000000 -0.00178247 -0.00373814 0.00110596 +3 +Lattice="-2.5286054611206055 0.0 -2.5286054611206055 -0.0 -3.575756311416626 0.0 -2.8645591735839844 1.787878155708313 5.39316463470459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.465332984924316 pbc="T T T" +Tm -0.21811923 0.00000000 0.21811923 0.00331699 0.00026355 -0.00414900 +Tm -2.53445601 0.00000000 2.53445601 -0.00513046 0.00010920 0.00048048 +Au -2.64059043 -1.78787816 0.11198495 0.00181347 -0.00037275 0.00366853 +3 +Lattice="-2.8059287071228027 0.0 -2.8059287071228027 0.0 -3.968184232711792 0.0 -4.064437389373779 1.984092116355896 6.870366096496582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.339670658111572 pbc="T T T" +K -0.49970901 0.00000000 0.49970901 -0.02038908 -0.00060691 0.02297509 +K -3.14522529 0.00000000 3.14522529 0.01952101 0.00096759 -0.02353477 +Au -3.22543144 -1.98409212 0.41950279 0.00086807 -0.00036067 0.00055968 +3 +Lattice="2.436359167098999 0.0 2.436359167098999 2.436359167098999 0.0 -2.436359167098999 -2.436359167098999 4.631933212280273 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.682784080505371 pbc="T T T" +Mg 2.43635845 1.43383646 0.00000000 0.00101093 -0.00131649 -0.00150617 +Mg -0.00000069 3.19809961 0.00000000 -0.00093812 0.00008188 -0.00024096 +Au 2.43635845 4.63193464 0.00000000 -0.00007282 0.00123461 0.00174713 +3 +Lattice="-2.5328893661499023 -0.0 -2.5328893661499023 0.0 -3.5820438861846924 -0.0 -2.1757967472076416 1.7910219430923462 4.708685874938965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.853843688964844 pbc="T T T" +Bi -2.41385841 -1.79102194 -0.11903021 -0.00129651 -0.00109028 0.00115286 +Au -4.60491800 -1.79102194 2.07202935 0.00134203 -0.00047667 -0.00022768 +Au -2.39859581 0.00000000 2.39859653 -0.00004551 0.00156697 -0.00092515 +3 +Lattice="-3.335930824279785 -0.0 -3.335930824279785 3.335930824279785 -3.335930824279785 -0.0 -1.822853922843933 -1.822853922843933 1.822853922843933" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.250606536865234 pbc="T T T" +Gd -0.10325919 -3.43918896 0.10325919 0.00136384 0.00020928 -0.00128426 +Au -1.41578722 -1.41578627 -1.92014349 0.00004759 -0.00040047 -0.00019497 +Au -0.30380794 -0.30380699 0.30380794 -0.00141140 0.00019119 0.00147921 +3 +Lattice="-2.7471566200256348 0.0 -2.7471566200256348 -0.0 -3.8840513229370117 0.0 -1.7562323808670044 1.9420256614685059 4.50338888168335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.852386474609375 pbc="T T T" +Tb -0.13689949 0.00000000 0.13689949 -0.00325418 -0.00025277 0.00495289 +Tb -1.94964147 0.00000000 1.94964147 0.00186051 -0.00078260 -0.00225249 +Au -2.41684866 -1.94202566 -0.33030781 0.00139368 0.00103538 -0.00270039 +3 +Lattice="-2.050340175628662 0.0 -2.050340175628662 -0.0 -2.8996188640594482 0.0 -2.4962832927703857 1.4498094320297241 4.546623229980469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.351503372192383 pbc="T T T" +Be -2.34763455 0.00000000 2.34763646 -0.00258780 0.00039126 0.00054046 +Au -2.36987543 -1.44980943 0.31953734 0.01081019 0.00205230 -0.01052434 +Au -4.37573385 -1.44980943 2.32539535 -0.00822242 -0.00244356 0.00998386 +3 +Lattice="-2.1103808879852295 -0.0 -2.1103808879852295 0.0 -4.115152359008789 -0.0 -2.05935001373291 2.0575761795043945 4.169731140136719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.29783821105957 pbc="T T T" +Hg -2.09337044 -2.05757713 -0.01700992 -0.00040197 0.00108039 0.00011559 +Au -4.15887594 -2.05757713 2.04849577 0.00362200 0.00015733 -0.00305333 +Au -2.08721495 -0.00000110 2.08721542 -0.00322002 -0.00123772 0.00293774 +3 +Lattice="-2.060776948928833 1.799999971296984e-08 -2.060776948928833 3.099999901223782e-08 -2.8840534687042236 -4.999999969612645e-09 -2.9082565307617188 1.4420268535614014 4.969033718109131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.265955924987793 pbc="T T T" +Si -4.95109224 -1.44202423 2.89031601 0.00050528 0.00005658 0.00098658 +Si -2.64370418 0.00000263 2.64370489 0.00002062 -0.00102457 -0.00210465 +Au -2.34327006 -1.44202423 0.28249386 -0.00052589 0.00096798 0.00111803 +3 +Lattice="2.0656609535217285 0.0 2.0656609535217285 2.0656609535217285 0.0 -2.0656609535217285 -2.0656609535217285 10.71670150756836 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.119657516479492 pbc="T T T" +Ar 2.06566024 3.59709835 0.00000000 -0.00016537 -0.00403793 0.00003585 +Ar -0.00000058 7.11960316 0.00000000 0.00056856 0.00353790 -0.00059218 +Au -0.00000058 0.00000000 0.00000000 -0.00040323 0.00050001 0.00055632 +3 +Lattice="-2.6130168437957764 -0.0 -2.6130168437957764 -0.0 -3.6952884197235107 -0.0 -1.9276260137557983 1.8476442098617554 4.540642738342285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.116928100585938 pbc="T T T" +Pm -2.15608835 0.00000000 2.15609097 0.00120193 -0.00096636 0.00055773 +Au -2.36905956 -1.84764421 -0.24395464 -0.00196588 -0.00096114 -0.00145671 +Au -4.55613422 -1.84764421 1.94311976 0.00076398 0.00192749 0.00089897 +2 +Lattice="3.271778106689453 -1.0280000424245372e-06 3.2717785835266113 3.2717785835266113 -3.271778106689453 -1.0280000424245372e-06 4.3623528480529785 1.0905752182006836 -1.0905736684799194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.222227573394775 pbc="T T T" +Ba 0.00000000 0.00000000 0.00000000 0.00168805 -0.00147587 0.00989174 +Au 5.45295477 -1.09060204 1.09060204 -0.00168805 0.00147587 -0.00989174 +3 +Lattice="1.891717791557312 0.0 1.891717791557312 1.891717791557312 0.0 -1.891717791557312 -1.891717791557312 5.333755970001221 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.96295928955078 pbc="T T T" +Mn 1.89171731 2.04702544 0.00000000 0.00163086 0.01292031 -0.00294553 +Mn -0.00000054 3.28673077 0.00000000 -0.00150029 -0.01369724 0.00326337 +Au -0.00000054 0.00000000 0.00000000 -0.00013059 0.00077693 -0.00031783 +2 +Lattice="2.6524436473846436 0.0 2.6524436473846436 2.6524436473846436 -0.0 -2.6524436473846436 -0.0 3.751121759414673 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.061372756958008 pbc="T T T" +Sr 2.65244293 1.87556088 0.00000000 -0.00066553 -0.00133012 0.00031663 +Au -0.00000075 0.00000000 0.00000000 0.00066549 0.00133012 -0.00031663 +3 +Lattice="2.1496264934539795 -0.0 2.1496264934539795 2.1496264934539795 0.0 -2.1496264934539795 -2.1496264934539795 4.296702861785889 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.83629322052002 pbc="T T T" +Cu 2.14962578 1.52987409 0.00000000 -0.00001029 0.00221059 0.00083383 +Cu -0.00000061 2.76682901 0.00000000 0.00036044 -0.00198025 0.00080678 +Au -0.00000061 0.00000000 0.00000000 -0.00035014 -0.00023033 -0.00164062 +3 +Lattice="-2.3918139934539795 -0.0 -2.3918139934539795 2.3918139934539795 -2.3918139934539795 -0.0 -1.6290481090545654 -1.6290481090545654 1.6290481090545654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.032123565673828 pbc="T T T" +H -0.54301596 -0.54301596 0.54301596 0.00112105 -0.00175154 -0.00107656 +H 0.25425538 -2.13755846 -0.25425538 0.00063068 0.00147189 0.00026917 +Au -1.34028721 -1.34028721 -1.05152667 -0.00175174 0.00027962 0.00080736 +3 +Lattice="-2.1416664123535156 -0.0 -2.1416664123535156 2.1416664123535156 -2.1416664123535156 0.0 -3.618276357650757 -3.618276357650757 3.618276357650757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.575394630432129 pbc="T T T" +Al -1.69829500 -3.83996081 1.69829500 0.00188918 0.00183470 -0.00219519 +Au -1.99963295 -1.99963236 -0.14203355 0.01715289 0.01682103 -0.01695343 +Au -3.53862357 -3.53862309 3.53862357 -0.01904207 -0.01865572 0.01914862 +2 +Lattice="2.1832540035247803 -0.0 2.1832540035247803 2.1832540035247803 -0.0 -2.1832540035247803 0.0 3.202045202255249 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.958733081817627 pbc="T T T" +Zn 2.18325329 1.60102236 0.00000000 0.00038752 -0.00025637 -0.00023796 +Au -0.00000062 -0.00000027 0.00000000 -0.00038752 0.00025636 0.00023795 +3 +Lattice="1.9826914072036743 0.0 1.9826914072036743 1.9826914072036743 0.0 -1.9826914072036743 -1.9826914072036743 6.564187526702881 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.78934097290039 pbc="T T T" +Ta 1.98269093 2.16521382 0.00000000 0.00058102 -0.00866899 -0.00264367 +Ta -0.00000056 4.39898109 0.00000000 -0.00277609 0.00267112 0.00156367 +Au 1.98269093 0.00000371 1.98269141 0.00219508 0.00599787 0.00108003 +3 +Lattice="-2.1182496547698975 -0.0 -2.1182496547698975 2.1182496547698975 -2.1182496547698975 -0.0 -4.503851890563965 -4.503851890563965 4.503851890563965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.322152137756348 pbc="T T T" +K -2.29648614 -4.41473484 2.29648614 -0.00406319 -0.00495832 0.00477028 +Au -2.14355445 -2.14355350 0.02530472 -0.00399835 -0.00302096 0.00625163 +Au -0.06381540 -0.06381450 0.06381540 0.00806154 0.00797926 -0.01102188 +3 +Lattice="-2.0313289165496826 0.0 -2.0313289165496826 2.0313289165496826 -2.0313289165496826 0.0 -4.309529781341553 -4.309529781341553 4.309529781341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.411151885986328 pbc="T T T" +Na -2.19590998 -4.22723866 2.19590998 -0.00148585 -0.00260707 0.00097407 +Au -2.11853194 -2.11853147 0.08720299 -0.01087880 -0.00966692 0.01053188 +Au -4.30461740 -6.33594561 2.27328825 0.01236466 0.01227399 -0.01150593 +2 +Lattice="2.497056245803833 -0.0 2.497056245803833 2.497056245803833 -0.0 -2.497056245803833 0.0 3.5313820838928223 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.365425109863281 pbc="T T T" +Dy 2.49705553 1.76569104 0.00000000 -0.00122947 -0.00012580 -0.00161603 +Au -0.00000071 0.00000000 0.00000000 0.00122946 0.00012578 0.00161602 +3 +Lattice="2.014261484146118 0.0 2.014261484146118 2.014261484146118 -0.0 -2.014261484146118 -2.014261484146118 6.20466423034668 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.236777305603027 pbc="T T T" +Ag 0.00000000 4.13644218 0.00000000 -0.00006761 0.00002684 0.00181727 +Au 2.01426148 6.19076729 0.00000000 0.00064901 -0.00302287 0.00053508 +Au 2.01426148 2.08211708 0.00000000 -0.00058140 0.00299604 -0.00235235 +3 +Lattice="2.3471271991729736 -0.0 2.3471271991729736 2.3471271991729736 0.0 -2.3471271991729736 -2.3471271991729736 6.6225199699401855 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.382615089416504 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00133745 0.00157730 0.00008065 +Br 2.34712720 1.73513341 0.00000000 0.00052574 0.00011514 0.00479175 +Br 0.00000000 4.88738680 0.00000000 0.00081170 -0.00169241 -0.00487240 +2 +Lattice="2.988260269165039 -9.390000172970758e-07 2.9882607460021973 2.9882607460021973 -2.988260269165039 -9.390000172970758e-07 3.984389305114746 0.9961293339729309 -0.9961279034614563" Properties=species:S:1:pos:R:3:forces:R:3 energy=12.272994995117188 pbc="T T T" +Ce 0.00000000 0.00000000 0.00000000 0.00077147 0.00250993 -0.00028970 +Au 4.98045540 -0.99606597 0.99606597 -0.00077147 -0.00250993 0.00028969 +3 +Lattice="-2.4434640407562256 -0.0 -2.4434640407562256 0.0 -3.455535650253296 -0.0 -1.7529958486557007 1.727767825126648 4.196459770202637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.483631134033203 pbc="T T T" +Ga -1.98315191 0.00000000 1.98315191 0.00029594 0.00017012 0.00057155 +Au -2.23017216 -1.72776783 -0.21329176 0.00784978 -0.00125499 -0.00701753 +Au 0.01686428 0.00000000 -0.01686428 -0.00814570 0.00108486 0.00644594 +3 +Lattice="-1.8986904621124268 -0.0 -1.8986904621124268 1.8986904621124268 -1.8986904621124268 0.0 -3.566911220550537 -3.566911220550537 3.566911220550537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.57695484161377 pbc="T T T" +Ni -3.49627423 -3.49627423 3.49627423 -0.00098650 -0.00087144 0.00043936 +Ni -1.81568122 -3.71437168 1.81568122 -0.00079042 -0.00106561 0.00058851 +Au -1.82186735 -1.82186735 -0.07682313 0.00177687 0.00193705 -0.00102793 +2 +Lattice="2.4589433670043945 -0.0 2.4589433670043945 2.4589433670043945 0.0 -2.4589433670043945 0.0 3.477473735809326 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.49560546875 pbc="T T T" +Lu 2.45894289 1.73873687 0.00000000 0.00193288 -0.00116687 -0.00105678 +Au -0.00000070 0.00000000 0.00000000 -0.00193287 0.00116687 0.00105678 +3 +Lattice="1.9889037609100342 -0.0 1.9889037609100342 1.9889037609100342 -0.0 -1.9889037609100342 -1.9889037609100342 5.7294440269470215 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.415013313293457 pbc="T T T" +Cu 0.00000000 3.81962872 0.00000000 0.00148694 -0.00010063 0.00008703 +Au 1.98890376 5.60063314 0.00000000 -0.00128816 0.00378352 0.00025085 +Au 1.98890376 2.03862453 0.00000000 -0.00019880 -0.00368292 -0.00033787 +3 +Lattice="-1.9423596858978271 0.0 -1.9423596858978271 1.9423596858978271 -1.9423596858978271 0.0 -3.9719152450561523 -3.9719152450561523 3.9719152450561523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.5307559967041 pbc="T T T" +Tc -3.89284825 -5.83520746 1.95048916 0.00228879 0.00507300 -0.00766963 +Tc -2.07955766 -4.02191687 2.07955813 -0.00395892 -0.00986059 0.00850355 +Au -1.97142518 -1.97142470 0.02906610 0.00167012 0.00478760 -0.00083389 +3 +Lattice="-2.6490559577941895 -0.0 -2.6490559577941895 -0.0 -3.7461965084075928 0.0 -1.9263986349105835 1.8730982542037964 4.5754547119140625" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.2136993408203125 pbc="T T T" +Ce -2.16728497 0.00000000 2.16728497 -0.00114678 -0.00123086 0.00087622 +Au -2.39481592 -1.87309825 -0.25424004 0.00082305 0.00025507 -0.00110162 +Au -0.01335526 0.00000000 0.01335526 0.00032372 0.00097579 0.00022541 +3 +Lattice="-2.5098929405212402 0.0 -2.5098929405212402 0.0 -3.5495214462280273 -0.0 -1.6714508533477783 1.7747607231140137 4.181344032287598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.564387321472168 pbc="T T T" +Ge -1.95093238 0.00000000 1.95093238 0.00022222 -0.00019688 0.00105342 +Au -2.22735691 -1.77476072 -0.28253603 0.00434212 -0.00072522 -0.00493579 +Au -0.00305700 0.00000000 0.00305700 -0.00456435 0.00092211 0.00388237 +3 +Lattice="-1.9848766326904297 -0.0 -1.9848766326904297 1.9848766326904297 -1.9848766326904297 0.0 -4.033339977264404 -4.033339977264404 4.033339977264404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.072786331176758 pbc="T T T" +Re -2.02726746 -4.01214361 2.02726746 0.00279220 -0.00132958 -0.00183495 +Au -2.03772879 -2.03772831 0.05285219 -0.00063542 0.00160272 0.00323802 +Au -2.01680613 -5.98655891 4.00168276 -0.00215681 -0.00027318 -0.00140309 +3 +Lattice="-1.973357915878296 -0.0 -1.973357915878296 0.0 -3.7851879596710205 -0.0 -1.9949517250061035 1.8925939798355103 3.9683096408843994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.141389846801758 pbc="T T T" +Os -3.88739896 -1.89259458 1.91404164 0.00468975 0.00338794 -0.00215890 +Os -2.06866407 -0.00000056 2.06866455 -0.00544766 -0.00391284 0.00132940 +Au -1.98055565 -1.89259458 0.00719822 0.00075790 0.00052492 0.00082944 +3 +Lattice="-2.476595163345337 0.0 -2.476595163345337 2.476595163345337 -2.476595163345337 -0.0 -3.6679341793060303 -3.6679341793060303 3.6679341793060303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.972857475280762 pbc="T T T" +In -0.09303236 -0.09303236 0.09303236 0.00884268 0.00575703 -0.00533475 +In -1.52672529 -4.00332069 1.52672529 -0.00963479 -0.00532779 0.00656353 +Au -2.04817653 -2.04817653 -0.42841870 0.00079210 -0.00042925 -0.00122880 +3 +Lattice="-3.1272501945495605 -0.0 -3.1272501945495605 3.1272501945495605 -3.1272501945495605 0.0 -4.0568342208862305 -4.0568342208862305 4.0568342208862305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.923582077026367 pbc="T T T" +Sr -0.36690697 -0.36690697 0.36690697 -0.13498339 -0.13358214 0.13631284 +Sr -1.29523087 -4.42248106 1.29523087 0.13272974 0.13071741 -0.13560884 +Au -2.39469409 -2.39469409 -0.73255622 0.00225366 0.00286473 -0.00070399 +2 +Lattice="2.9359166622161865 -0.0 2.9359166622161865 2.9359166622161865 -2.9359166622161865 0.0 3.9255332946777344 0.9896167516708374 -0.9896167516708374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.299984931945801 pbc="T T T" +Au 4.89868212 -0.97314900 0.97314900 0.00224620 -0.00072723 -0.00208014 +I -0.00000117 0.00000090 -0.00000090 -0.00224619 0.00072724 0.00208015 +2 +Lattice="2.9249279499053955 -9.190000014314137e-07 2.9249284267425537 2.9249284267425537 -2.9249279499053955 -9.190000014314137e-07 3.899874687194824 0.9749472141265869 -0.9749458432197571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.728155612945557 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 -0.00164385 -0.00032727 -0.00017539 +Au 4.87486553 -0.97499079 0.97499079 0.00164385 0.00032729 0.00017540 +3 +Lattice="-2.0122079849243164 0.0 -2.0122079849243164 2.0122079849243164 -2.0122079849243164 0.0 -3.97499680519104 -3.97499680519104 3.97499680519104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.397486686706543 pbc="T T T" +Pd -1.97926259 -3.99146986 1.97926259 -0.00133636 -0.00018616 -0.00030309 +Au -2.01711488 -2.01711416 0.00490696 -0.00836852 -0.00983760 0.01059652 +Au -3.95361805 -3.95361757 3.95361805 0.00970489 0.01002376 -0.01029341 +3 +Lattice="2.5338783264160156 -0.0 2.5338783264160156 2.5338783264160156 -0.0 -2.5338783264160156 -2.5338783264160156 4.86530876159668 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.855517387390137 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 -0.00103464 -0.00124647 0.00107837 +Au 2.53387833 1.76892281 0.00000000 -0.00006973 -0.00416847 0.00028030 +Au 0.00000000 3.09638619 0.00000000 0.00110438 0.00541493 -0.00135868 +3 +Lattice="-2.475543260574341 -0.0 -2.475543260574341 2.475543260574341 -2.475543260574341 -0.0 -3.027141809463501 -3.027141809463501 3.027141809463501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.168418884277344 pbc="T T T" +Ge -2.51392889 -0.03838627 -2.43715596 -0.05503169 -0.05801049 0.05254455 +Ge -1.15452683 -3.63007069 1.15452862 0.05370234 0.05446566 -0.05181706 +Au -1.83422780 -1.83422852 -0.64131373 0.00132935 0.00354485 -0.00072748 +3 +Lattice="-2.0152928829193115 -0.0 -2.0152928829193115 2.0152928829193115 -2.0152928829193115 0.0 -3.7300994396209717 -3.7300994396209717 3.7300994396209717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.340260028839111 pbc="T T T" +Zn -1.69054818 -5.72113276 3.70584059 0.00093837 0.00072586 -0.00169978 +Zn -1.83922875 -3.85452056 1.83922815 0.00036349 0.00022880 -0.00095947 +Au -1.91513169 -1.91513050 -0.10016185 -0.00130190 -0.00095466 0.00265925 +3 +Lattice="2.1464312076568604 0.0 2.1464312076568604 2.1464312076568604 -0.0 -2.1464312076568604 -2.1464312076568604 5.662863731384277 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.65273380279541 pbc="T T T" +Ga 2.14643049 1.81398773 0.00000000 0.00019377 -0.00526880 -0.00117801 +Ga -0.00000061 3.84887600 0.00000000 0.00066351 0.00576111 0.00043028 +Au -0.00000061 0.00000000 0.00000000 -0.00085728 -0.00049228 0.00074773 +3 +Lattice="2.6117241382598877 -0.0 2.6117241382598877 2.6117241382598877 0.0 -2.6117241382598877 -2.6117241382598877 4.577836990356445 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.114181518554688 pbc="T T T" +Pm 0.00000000 3.05189204 0.00000000 0.00069076 0.00021817 -0.00015327 +Au 2.61172414 4.60075378 0.00000000 -0.00032253 -0.00061240 0.00114339 +Au 2.61172414 1.50303042 0.00000000 -0.00036824 0.00039422 -0.00099012 +2 +Lattice="2.104649066925049 0.0 2.104649066925049 2.104649066925049 -2.104649066925049 -0.0 4.243325710296631 2.138676643371582 -2.138676643371582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.477927207946777 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 0.00032083 -0.00183786 0.00081072 +Au 4.22631168 0.01701385 -0.01701385 -0.00032084 0.00183789 -0.00081072 +3 +Lattice="-2.0334272384643555 -0.0 -2.0334272384643555 0.0 -2.8757007122039795 -0.0 -2.431563377380371 1.4378503561019897 4.464990615844727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.30463981628418 pbc="T T T" +Au -2.30848598 -1.43785036 0.27505955 -0.00021809 -0.00382247 0.00371766 +Au -4.32264376 -1.43785036 2.28921747 -0.00172707 -0.00196680 -0.00727253 +N -2.29885125 0.00000000 2.29885221 0.00194520 0.00578928 0.00355485 +3 +Lattice="-3.3165042400360107 0.0 -3.3165042400360107 3.3165042400360107 -3.3165042400360107 0.0 -1.8617136478424072 -1.8617136478424072 1.8617136478424072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.808380126953125 pbc="T T T" +Dy -0.13564181 -3.45214510 0.13564181 0.00022648 -0.00007127 0.00063849 +Au -1.41578841 -1.41578746 -1.90071583 0.00081580 -0.00238817 -0.00153829 +Au -0.31028572 -0.31028479 0.31028572 -0.00104227 0.00245944 0.00089979 +2 +Lattice="2.032745838165283 -0.0 2.032745838165283 2.032745838165283 -2.032745838165283 0.0 3.8604321479797363 1.8276863098144531 -1.8276863098144531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.798447608947754 pbc="T T T" +Zn 0.00000000 0.00000000 0.00000000 -0.00010073 0.00071603 -0.00072192 +Au 3.96296191 -0.10252974 0.10252974 0.00010074 -0.00071603 0.00072192 +2 +Lattice="2.037808418273926 -0.0 2.037808418273926 2.037808418273926 0.0 -2.037808418273926 0.0 4.532577037811279 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.62766695022583 pbc="T T T" +Na 2.03780770 2.26628900 0.00000000 0.00067069 0.00014522 0.00081080 +Au -0.00000058 0.00000037 0.00000000 -0.00067070 -0.00014522 -0.00081081 +2 +Lattice="2.9423086643218994 -9.249999948224286e-07 2.9423091411590576 2.9423091411590576 -2.9423086643218994 -9.249999948224286e-07 3.9230947494506836 0.9807865023612976 -0.9807851314544678" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.315507888793945 pbc="T T T" +Gd 0.00000000 0.00000000 0.00000000 0.00253920 0.00019023 0.00041387 +Au 4.90385628 -0.98076159 0.98076159 -0.00253920 -0.00019023 -0.00041386 +3 +Lattice="-2.7936863899230957 -0.0 -2.7936863899230957 2.7936863899230957 -2.7936863899230957 0.0 -3.741198778152466 -3.741198778152466 3.741198778152466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.30894947052002 pbc="T T T" +Ho -0.23772411 -0.23772411 0.23772411 0.01333640 0.01351882 -0.01312630 +Ho -1.32518005 -4.11886644 1.32518005 -0.01108924 -0.01080873 0.01235675 +Au -2.17829537 -2.17829537 -0.61539114 -0.00224716 -0.00271009 0.00076955 +2 +Lattice="1.900356650352478 0.0 1.900356650352478 1.900356650352478 -0.0 -1.900356650352478 0.0 4.100276947021484 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.641162872314453 pbc="T T T" +V 1.90035617 2.05013824 0.00000000 0.00058740 -0.00101596 0.00051782 +Au 1.90035617 4.10027647 1.90035665 -0.00058740 0.00101596 -0.00051785 +3 +Lattice="2.4915108680725098 -0.0 2.4915108680725098 2.4915108680725098 0.0 -2.4915108680725098 -2.4915108680725098 4.328884601593018 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.370969772338867 pbc="T T T" +Hf 0.00000000 2.88592243 0.00000000 -0.00042299 -0.00032413 0.00190829 +Au 0.00000000 0.01017716 0.00000000 -0.00044277 0.00570685 -0.00009715 +Au 2.49151087 1.43278325 0.00000000 0.00086576 -0.00538269 -0.00181114 +2 +Lattice="2.500903606414795 0.0 2.500903606414795 2.500903606414795 -0.0 -2.500903606414795 0.0 3.5368144512176514 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.499198913574219 pbc="T T T" +Tb 2.50090289 1.76840723 0.00000000 0.00116257 -0.00298451 0.00003166 +Au -0.00000071 0.00000000 0.00000000 -0.00116256 0.00298452 -0.00003165 +3 +Lattice="-2.7118568420410156 0.0 -2.7118568420410156 -0.0 -3.835144519805908 0.0 -3.5781033039093018 1.917572259902954 6.2899603843688965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.988191604614258 pbc="T T T" +Sr -0.38889739 0.00000000 0.38889739 0.06984985 0.00170659 -0.06499396 +Sr -2.90045691 0.00000000 2.90045691 -0.06768319 -0.00216858 0.06405039 +Au -3.00060558 -1.91757226 0.28874871 -0.00216663 0.00046199 0.00094357 +3 +Lattice="2.2144527435302734 -0.0 2.2144527435302734 2.2144527435302734 0.0 -2.2144527435302734 -2.2144527435302734 5.386819362640381 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.230188369750977 pbc="T T T" +P 2.21445227 3.05698347 0.00000000 -0.00213310 0.00118544 0.00375954 +P -0.00000063 2.32983589 0.00000000 0.00246269 -0.00589491 -0.00521735 +Au -0.00000063 0.00000000 0.00000000 -0.00032955 0.00470951 0.00145780 +3 +Lattice="-3.1052613258361816 -0.0 -3.1052613258361816 3.1052613258361816 -3.1052613258361816 -0.0 -3.7547528743743896 -3.7547528743743896 3.7547528743743896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.468361854553223 pbc="T T T" +Au -1.66087914 -1.66087914 -1.44438124 -0.00468463 -0.00171870 -0.00017211 +Au -0.62579191 -0.62579191 0.62579280 0.00339895 0.00197308 0.00168652 +Xe -1.46808124 -4.57334232 1.46808219 0.00128568 -0.00025438 -0.00151441 +3 +Lattice="2.616124153137207 -0.0 2.616124153137207 2.616124153137207 0.0 -2.616124153137207 -2.616124153137207 4.306781768798828 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.075541496276855 pbc="T T T" +Sb 0.00000000 2.87118697 0.00000000 -0.00021921 -0.00047508 -0.00061337 +Au 0.00000000 0.01555053 0.00000000 0.00159841 -0.01898886 0.00035708 +Au 2.61612415 1.42004192 0.00000000 -0.00137920 0.01946395 0.00025629 +3 +Lattice="-1.960860013961792 -0.0 -1.960860013961792 0.0 -3.672041416168213 -0.0 -2.091325044631958 1.8360207080841064 4.05218505859375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.137296676635742 pbc="T T T" +Fe -2.04783726 0.00000000 2.04783726 -0.00179654 -0.00074467 -0.00192742 +Au -2.05766702 -1.83602071 0.09680700 0.01399168 -0.00072000 -0.00834841 +Au -3.99886751 -1.83602071 2.03800750 -0.01219517 0.00146467 0.01027586 +3 +Lattice="-1.9952518939971924 0.0 -1.9952518939971924 -0.0 -4.328930377960205 0.0 -2.5280163288116455 2.1644651889801025 4.523268222808838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.9282865524292 pbc="T T T" +As -0.29470560 0.00000000 0.29470560 0.00334485 -0.00089920 0.00051729 +As -2.05572200 0.00000000 2.05572200 -0.00310440 0.00216960 -0.00109652 +Au -2.17283988 -2.16446519 0.17758782 -0.00024045 -0.00127040 0.00057924 +2 +Lattice="2.450853109359741 0.0 2.450853109359741 2.450853109359741 -2.450853109359741 -0.0 3.7784321308135986 1.3275790214538574 -1.3275790214538574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.3428473472595215 pbc="T T T" +Au 4.34006834 -0.56163597 0.56163597 0.00041748 -0.00242679 0.00370994 +Cl -0.00000064 0.00000109 -0.00000109 -0.00041748 0.00242680 -0.00370995 +2 +Lattice="2.495372772216797 0.0 2.495372772216797 2.495372772216797 0.0 -2.495372772216797 0.0 3.528989553451538 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.223324775695801 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00070051 -0.00073165 0.00044041 +Au 2.49537277 1.76449478 0.00000000 -0.00070052 0.00073166 -0.00044042 +3 +Lattice="-2.6821486949920654 -0.0 -2.6821486949920654 -0.0 -3.793102741241455 0.0 -2.403285503387451 1.8965513706207275 5.0854339599609375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.463287353515625 pbc="T T T" +Ba -2.49623966 0.00000000 2.49623966 0.00075319 -0.00156978 0.00213115 +Au -2.38290262 -1.89655137 -0.29924604 -0.00407229 0.00036659 0.00081827 +Au -0.20629108 0.00000000 0.20629108 0.00331914 0.00120318 -0.00294943 +2 +Lattice="1.979914903640747 -0.0 1.979914903640747 1.979914903640747 -1.979914903640747 0.0 4.021489143371582 2.041574239730835 -2.041574239730835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.70374584197998 pbc="T T T" +Pt 0.00000000 0.00000000 0.00000000 -0.00074306 0.00067169 -0.00042325 +Au 3.99065948 0.03082973 -0.03082973 0.00074305 -0.00067167 0.00042325 +3 +Lattice="1.8808597326278687 -0.0 1.8808597326278687 1.8808597326278687 -0.0 -1.8808597326278687 -1.8808597326278687 4.086498260498047 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.246923446655273 pbc="T T T" +H 1.88085926 1.05061209 0.00000000 0.00076879 -0.00068018 0.00011371 +H -0.00000053 3.03588629 0.00000000 -0.00394226 0.00160876 -0.00154887 +Au -0.00000053 0.00000000 0.00000000 0.00317353 -0.00092847 0.00143518 +3 +Lattice="-2.42110276222229 -0.0 -2.42110276222229 2.42110276222229 -2.42110276222229 0.0 -2.692706346511841 -2.692706346511841 2.692706346511841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.043790817260742 pbc="T T T" +P -2.63184834 -2.63184834 2.63184834 0.00289062 0.00894047 -0.00580063 +P -1.04896224 -3.47006512 1.04896224 -0.00881252 -0.01111250 0.01133046 +Au -1.70460355 -1.70460355 -0.71649933 0.00592184 0.00217207 -0.00552990 +3 +Lattice="-1.9175657033920288 -0.0 -1.9175657033920288 1.9175657033920288 -1.9175657033920288 -0.0 -5.896989345550537 -5.896989345550537 5.896989345550537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.377354145050049 pbc="T T T" +Au -2.60485196 -2.60485172 0.68728685 -0.00177582 -0.00126267 0.00148586 +Ne -5.74069357 -5.74069357 5.74069405 0.00465412 0.00453560 -0.00454752 +Ne -3.44843411 -5.36599970 3.44843459 -0.00287831 -0.00327293 0.00306165 +3 +Lattice="-2.5862514972686768 0.0 -2.5862514972686768 0.0 -3.6575145721435547 -0.0 -1.8974043130874634 1.8287572860717773 4.48365592956543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.513912200927734 pbc="T T T" +Er -2.12701988 0.00000000 2.12701988 0.00161199 -0.00136742 0.00070258 +Au -2.34929514 -1.82875729 -0.23695643 -0.00160858 0.00054523 -0.00009499 +Au -4.49099588 -1.82875729 1.90474451 -0.00000342 0.00082218 -0.00060760 +2 +Lattice="2.0349204540252686 -0.0 2.0349204540252686 2.0349204540252686 0.0 -2.0349204540252686 -0.0 4.094695091247559 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.352296829223633 pbc="T T T" +Ta 2.03491974 2.04734802 0.00000000 0.00100528 -0.00094275 -0.00080346 +Au -0.00000058 0.00000058 0.00000000 -0.00100529 0.00094276 0.00080345 +3 +Lattice="-2.667238473892212 0.0 -2.667238473892212 -0.0 -3.7720446586608887 -0.0 -2.8614017963409424 1.8860223293304443 5.528640270233154" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.937736511230469 pbc="T T T" +Rb -2.79667997 0.00000000 2.79667997 -0.00036854 -0.00168186 -0.00174065 +Au -2.16060615 -1.88602233 -0.50663227 0.00210472 -0.00137927 0.00115071 +Au -0.57135212 0.00000000 0.57135212 -0.00173620 0.00306113 0.00058990 +3 +Lattice="-2.3082361221313477 0.0 -2.3082361221313477 -0.0 -3.264343023300171 0.0 -2.9214107990264893 1.6321715116500854 5.229646682739258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.52181053161621 pbc="T T T" +Zr -0.05651641 0.00000000 0.05651641 0.00569358 -0.00204794 -0.00385138 +Zr -2.66050339 0.00000000 2.66050339 -0.00525871 0.00128018 0.00471977 +Au -2.51262808 -1.63217151 0.20439188 -0.00043487 0.00076776 -0.00086838 +3 +Lattice="2.022745370864868 0.0 2.022745370864868 2.022745370864868 -0.0 -2.022745370864868 -2.022745370864868 5.889378547668457 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.473681449890137 pbc="T T T" +Pd 0.00000000 3.92625308 0.00000000 -0.00014403 -0.00046865 0.00043052 +Au 2.02274537 5.85057402 0.00000000 -0.00039607 -0.01778026 0.00185529 +Au 2.02274537 2.00193214 0.00000000 0.00054009 0.01824892 -0.00228580 +3 +Lattice="1.787947416305542 0.0 1.787947416305542 1.787947416305542 -0.0 -1.787947416305542 -1.787947416305542 4.711610317230225 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.907791137695312 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00014321 -0.00010012 -0.00126354 +C 1.78794742 2.55132723 0.00000000 -0.00102529 0.00664106 0.01162286 +C 0.00000000 2.16028333 0.00000000 0.00116852 -0.00654071 -0.01035932 +3 +Lattice="-1.9495874643325806 -0.0 -1.9495874643325806 0.0 -4.001199722290039 -0.0 -2.0876598358154297 2.0005998611450195 4.037247180938721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.256881713867188 pbc="T T T" +Ir -2.04163551 0.00000000 2.04163551 -0.00298126 -0.00494776 -0.00018749 +Au -2.01748729 -2.00059986 0.06789994 0.03251042 0.00375934 -0.02855420 +Au -4.01537132 -2.00059986 2.06578374 -0.02952918 0.00118842 0.02874179 +3 +Lattice="2.8361315727233887 -0.0 2.8361315727233887 2.8361315727233887 -0.0 -2.8361315727233887 -2.8361315727233887 7.756011009216309 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.341617107391357 pbc="T T T" +K 2.83613086 1.85691845 0.00000000 0.00059168 -0.02372766 -0.00281558 +K -0.00000080 5.89909220 0.00000000 0.00049524 0.02728804 0.00267513 +Au -0.00000080 0.00000000 0.00000000 -0.00108692 -0.00356039 0.00014045 +3 +Lattice="-2.582982063293457 0.0 -2.582982063293457 0.0 -3.652921438217163 -0.0 -1.8900682926177979 1.8264607191085815 4.473050117492676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.40340518951416 pbc="T T T" +Tm -2.12104011 0.00000000 2.12104011 0.00232379 -0.00150829 0.00170502 +Au -2.34591198 -1.82646072 -0.23706993 -0.00334827 0.00144857 0.00321121 +Au -4.47915030 -1.82646072 1.89616811 0.00102447 0.00005971 -0.00491622 +3 +Lattice="-1.9312999248504639 -0.0 -1.9312999248504639 -0.0 -3.348226547241211 0.0 -1.9427118301391602 1.6741132736206055 3.874011754989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.834115982055664 pbc="T T T" +Ni -3.80049801 -1.67411506 1.86919892 -0.01126006 0.00082877 0.01001340 +Ni -2.01242065 -0.00000184 2.01242137 0.01227632 0.00085957 -0.01204050 +Au -1.93510342 -1.67411506 0.00380431 -0.00101624 -0.00168835 0.00202709 +2 +Lattice="2.3498756885528564 0.0 2.3498756885528564 2.3498756885528564 0.0 -2.3498756885528564 0.0 3.323225975036621 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.373095154762268 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00109989 0.00064735 -0.00116434 +Ne 2.34987569 1.66161299 0.00000000 -0.00109984 -0.00064731 0.00116433 +2 +Lattice="2.0124638080596924 0.0 2.0124638080596924 2.0124638080596924 -0.0 -2.0124638080596924 0.0 3.9973816871643066 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.782184600830078 pbc="T T T" +Ti 2.01246333 1.99869108 0.00000000 -0.00006807 0.00008504 -0.00052488 +Au -0.00000057 0.00000030 0.00000000 0.00006807 -0.00008504 0.00052488 +3 +Lattice="-3.3310587406158447 0.0 -3.3310587406158447 3.3310587406158447 -3.3310587406158447 -0.0 -2.20354962348938 -2.20354962348938 2.20354962348938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.627826690673828 pbc="T T T" +Sr -0.35867950 -3.68973732 0.35867950 -0.00103142 -0.00054064 -0.00128766 +Au -1.47761059 -1.47760963 -1.85344827 0.00073797 -0.00050878 -0.00064937 +Au -0.36725771 -0.36725676 0.36725771 0.00029345 0.00104942 0.00193704 +3 +Lattice="-1.912339210510254 0.0 -1.912339210510254 -0.0 -4.639710426330566 0.0 -4.37067985534668 2.319855213165283 6.283019065856934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.883711338043213 pbc="T T T" +Au -1.84476972 -2.31985545 -0.06756811 -0.07000294 -0.00044781 0.06908472 +Au -0.88701493 -0.00000029 0.88701636 0.11568041 -0.00020471 -0.11731920 +Ne -3.55123210 -0.00000029 3.55123353 -0.04567747 0.00065252 0.04823449 +3 +Lattice="-2.118492364883423 0.0 -2.118492364883423 -0.0 -4.005672454833984 0.0 -2.068026304244995 2.002836227416992 4.186518669128418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.460063934326172 pbc="T T T" +Cd -2.08484721 -0.00000101 2.08484936 -0.00090875 0.00256532 0.00016562 +Au -2.10284090 -2.00283718 -0.01564952 -0.01128789 -0.00070665 0.01236140 +Au -4.18534613 -2.00283718 2.06685567 0.01219663 -0.00185867 -0.01252703 +3 +Lattice="-2.989539384841919 0.0 -2.989539384841919 2.989539384841919 -2.989539384841919 0.0 -3.2981059551239014 -3.2981059551239014 3.2981059551239014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.180084228515625 pbc="T T T" +Au -2.09588170 -2.09588170 -0.89365673 0.00011293 0.00089532 -0.00042384 +I -0.19359984 -0.19359984 0.19360068 0.01081580 0.01073959 -0.00505440 +I -1.00862432 -3.99816370 1.00862515 -0.01092873 -0.01163494 0.00547820 +3 +Lattice="-2.5608339309692383 0.0 -2.5608339309692383 0.0 -3.6215620040893555 -0.0 -3.2886085510253906 1.8107810020446777 5.849442481994629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.753732681274414 pbc="T T T" +Ca -0.31602871 0.00000000 0.31602871 -0.00298425 -0.00094900 0.00454151 +Ca -2.72998881 0.00000000 2.72998881 0.00288652 -0.00087740 -0.00553880 +Au -2.80342579 -1.81078100 0.24259184 0.00009773 0.00182639 0.00099728 +2 +Lattice="2.9207234382629395 -9.180000120068144e-07 2.9207239151000977 2.9207239151000977 -2.9207234382629395 -9.180000120068144e-07 3.894315242767334 0.9735922813415527 -0.9735909104347229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.62181282043457 pbc="T T T" +Tm 0.00000000 0.00000000 0.00000000 0.00127379 0.00009091 0.00310202 +Au 4.86788130 -0.97356611 0.97356611 -0.00127379 -0.00009091 -0.00310202 +2 +Lattice="2.935004949569702 -9.220000265486306e-07 2.9350054264068604 2.9350054264068604 -2.935004949569702 -9.220000265486306e-07 3.9133434295654297 0.978338897228241 -0.9783375263214111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9869279861450195 pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 -0.00084046 0.00042560 0.00025478 +Au 4.89167690 -0.97833353 0.97833353 0.00084046 -0.00042559 -0.00025477 +2 +Lattice="2.841756582260132 -0.0 2.841756582260132 2.841756582260132 0.0 -2.841756582260132 0.0 4.018850803375244 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.055925369262695 pbc="T T T" +Rb 2.84175587 2.00942540 0.00000000 -0.00001246 -0.00060854 0.00047619 +Au -0.00000080 0.00000000 0.00000000 0.00001245 0.00060854 -0.00047619 +2 +Lattice="1.9581234455108643 0.0 1.9581234455108643 1.9581234455108643 -1.9581234455108643 -0.0 3.9215176105499268 1.963394284248352 -1.963394284248352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.628351211547852 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 -0.00086377 -0.00350103 -0.00203060 +Au 3.91888237 0.00263543 -0.00263543 0.00086375 0.00350107 0.00203060 +2 +Lattice="2.628385305404663 0.0 2.628385305404663 2.628385305404663 -0.0 -2.628385305404663 0.0 3.7170958518981934 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.434928894042969 pbc="T T T" +La 2.62838459 1.85854793 0.00000000 -0.00055248 -0.00088039 0.00017014 +Au -0.00000074 0.00000000 0.00000000 0.00055247 0.00088040 -0.00017015 +2 +Lattice="2.247055768966675 0.0 2.247055768966675 2.247055768966675 -2.247055768966675 -0.0 3.9218034744262695 1.6747478246688843 -1.6747478246688843" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.348498344421387 pbc="T T T" +Mg 4.49411011 -2.24705505 2.24705505 0.00065852 0.00056390 -0.00431770 +Au 4.20795631 -0.28615332 0.28615332 -0.00065854 -0.00056391 0.00431769 +3 +Lattice="-1.9118599891662598 -0.0 -1.9118599891662598 0.0 -4.036556720733643 -0.0 -2.1309597492218018 2.0182783603668213 4.042819976806641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.4976863861084 pbc="T T T" +Os -2.05792594 0.00000000 2.05792594 -0.00109149 0.00142337 -0.00125166 +Au -2.00955939 -2.01827836 0.09769931 0.01905019 0.00256864 -0.01439264 +Au -4.01815271 -2.01827836 2.10629249 -0.01795869 -0.00399199 0.01564434 +3 +Lattice="-2.6407852172851562 0.0 -2.6407852172851562 2.6407852172851562 -2.6407852172851562 0.0 -2.782430648803711 -2.782430648803711 2.782430648803711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.128406524658203 pbc="T T T" +Au -1.81697452 -1.81697452 -0.82380998 -0.00567055 -0.00882039 0.00705633 +Au -0.13240629 -5.41397715 2.77319241 0.01055573 0.00670078 -0.00693616 +Se -0.97469044 -3.61547565 0.97469115 -0.00488517 0.00211960 -0.00012016 +2 +Lattice="2.198223352432251 -0.0 2.198223352432251 2.198223352432251 -0.0 -2.198223352432251 0.0 3.5033440589904785 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.330547332763672 pbc="T T T" +Ga 2.19822288 1.75167203 0.00000000 0.00094257 -0.00138333 -0.00041204 +Au -0.00000062 0.00000000 0.00000000 -0.00094258 0.00138333 0.00041205 +3 +Lattice="1.9562766551971436 -0.0 1.9562766551971436 1.9562766551971436 -0.0 -1.9562766551971436 -1.9562766551971436 6.061039924621582 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.792593955993652 pbc="T T T" +Li 0.00000000 4.04069376 0.00000000 -0.00113967 0.00050328 -0.00059728 +Au 1.95627666 5.93572474 0.00000000 0.00101957 0.02162796 0.00070831 +Au 1.95627666 2.14566255 0.00000000 0.00012010 -0.02213125 -0.00011102 +3 +Lattice="1.9387609958648682 -0.0 1.9387609958648682 1.9387609958648682 -0.0 -1.9387609958648682 -1.9387609958648682 6.312488555908203 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.970401763916016 pbc="T T T" +Tc 0.00000000 4.20832539 0.00000000 -0.00073456 0.00127589 -0.00077649 +Au 1.93876100 6.23621178 0.00000000 0.00068256 -0.00348763 -0.00185138 +Au 1.93876100 2.18043876 0.00000000 0.00005198 0.00221175 0.00262787 +2 +Lattice="2.1352901458740234 -0.0 2.1352901458740234 2.1352901458740234 -2.1352901458740234 0.0 4.171108245849609 2.035817861557007 -2.035817861557007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.360283851623535 pbc="T T T" +Hg 4.22084427 -0.04973648 0.04973648 0.00003332 0.00120744 -0.00044833 +Au -0.00000007 -0.00000037 0.00000037 -0.00003332 -0.00120746 0.00044833 +3 +Lattice="-2.4322423934936523 -0.0 -2.4322423934936523 0.0 -3.4397103786468506 -0.0 -1.920788049697876 1.7198551893234253 4.353030681610107" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.42526626586914 pbc="T T T" +Nb -4.34886694 -1.71985519 1.91662514 -0.00482199 -0.00127170 0.00559261 +Nb -2.09543490 0.00000000 2.09543562 0.00219392 0.00135059 -0.00489640 +Au -2.26175690 -1.71985519 -0.17048483 0.00262807 -0.00007890 -0.00069622 +3 +Lattice="-2.2190101146698 -0.0 -2.2190101146698 2.2190101146698 -2.2190101146698 -0.0 -2.8720016479492188 -2.8720016479492188 2.8720016479492188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.233963012695312 pbc="T T T" +Au -1.78620589 -1.78620589 -0.43280372 0.00617909 0.00204965 -0.00386897 +Au -2.78280163 -2.78280163 2.78280210 -0.00400935 0.00059956 0.00203972 +O -1.17499864 -3.39400887 1.17499924 -0.00216979 -0.00264925 0.00182927 +2 +Lattice="2.8830671310424805 -9.060000252247846e-07 2.8830676078796387 2.8830676078796387 -2.8830671310424805 -9.060000252247846e-07 3.844092607498169 0.9610257744789124 -0.9610244035720825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.235065460205078 pbc="T T T" +Tl 4.80511284 -0.96102035 0.96102035 -0.00285273 0.00051233 0.00001949 +Au -0.00000082 0.00000082 -0.00000082 0.00285271 -0.00051233 -0.00001948 +3 +Lattice="-2.521636486053467 -0.0 -2.521636486053467 0.0 -3.566124200820923 -0.0 -1.835803747177124 1.7830621004104614 4.35744047164917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.663373947143555 pbc="T T T" +Au -2.29302526 -1.78306210 -0.22861011 -0.00009761 0.00202228 -0.00104783 +S -0.29016635 0.00000000 0.29016742 0.00631744 -0.00315826 -0.00146663 +S -1.77424788 0.00000000 1.77424896 -0.00621980 0.00113598 0.00251448 +3 +Lattice="-2.0033798217773438 -0.0 -2.0033798217773438 2.0033798217773438 -2.0033798217773438 -0.0 -5.969814777374268 -5.969814777374268 5.969814777374268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.487568378448486 pbc="T T T" +Ar -3.31208372 -5.31546259 3.31208372 0.00116271 0.00250753 -0.00173398 +Au -2.40005875 -2.40005803 0.39667910 0.01327707 0.01240601 -0.01420802 +Au -0.25767374 -2.26105261 -1.74570596 -0.01443979 -0.01491353 0.01594204 +3 +Lattice="-2.5630733966827393 -0.0 -2.5630733966827393 2.5630733966827393 -2.5630733966827393 -0.0 -3.31756591796875 -3.31756591796875 3.31756591796875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.253475189208984 pbc="T T T" +Nd -2.40678287 0.15628964 -2.71936250 -0.02415474 -0.02719326 0.02841485 +Nd -1.51364112 -4.07671547 1.51364291 0.02357975 0.02693827 -0.02758690 +Au -1.96021187 -1.96021295 -0.60285974 0.00057500 0.00025497 -0.00082793 +2 +Lattice="2.670382499694824 -0.0 2.670382499694824 2.670382499694824 -2.670382499694824 0.0 3.559751272201538 0.8893687129020691 -0.8893687129020691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.613101959228516 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 -0.00109977 0.00135064 -0.00020184 +Au 4.45025826 -0.89050692 0.89050692 0.00109978 -0.00135064 0.00020184 +3 +Lattice="2.0064330101013184 -0.0 2.0064330101013184 2.0064330101013184 -0.0 -2.0064330101013184 -2.0064330101013184 6.043221950531006 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.58863639831543 pbc="T T T" +Pt 0.00000000 4.02881432 0.00000000 0.00018573 0.00141261 -0.00014131 +Au 2.00643301 6.01395464 0.00000000 -0.00013664 -0.00050659 0.00052056 +Au 2.00643301 2.04367399 0.00000000 -0.00004908 -0.00090601 -0.00037925 +3 +Lattice="-1.8683825731277466 9.999999717180685e-10 -1.8683828115463257 1.2900000001536682e-07 -2.642292022705078 -1.2799999637991277e-07 -2.822512626647949 1.3211464881896973 4.690896034240723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.211544036865234 pbc="T T T" +Co -4.55808163 -1.32114601 2.68970203 0.00394568 0.00065701 -0.00373985 +Co -2.63727903 0.00000055 2.63728285 -0.00311670 -0.00039491 0.00364591 +Au -2.18642521 -1.32114589 0.31804577 -0.00082906 -0.00026214 0.00009388 +3 +Lattice="-2.057080030441284 0.0 -2.057080030441284 0.0 -4.113481521606445 0.0 -1.942266821861267 2.0567407608032227 3.9993467330932617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.431997299194336 pbc="T T T" +Ta -1.98053694 0.00000000 1.98053885 -0.00162939 0.00037019 0.00032791 +Au -2.02685666 -2.05674076 -0.03022145 0.01669481 0.00070683 -0.01171998 +Au -3.99129725 -2.05674076 1.93421912 -0.01506544 -0.00107700 0.01139205 +2 +Lattice="1.9816501140594482 -0.0 1.9816501140594482 1.9816501140594482 -0.0 -1.9816501140594482 0.0 4.050537109375 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.646862030029297 pbc="T T T" +Pt 1.98164952 2.02526855 0.00000000 -0.00082992 -0.00023243 -0.00089283 +Au -0.00000056 0.00000000 0.00000000 0.00082992 0.00023243 0.00089284 +3 +Lattice="2.6017701625823975 0.0 2.6017701625823975 2.6017701625823975 0.0 -2.6017701625823975 -2.6017701625823975 4.461883068084717 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.282444953918457 pbc="T T T" +Y 0.00000000 2.97458768 0.00000000 -0.00027058 -0.00114342 0.00052117 +Au 2.60177016 4.45979595 0.00000000 0.00104600 -0.01055942 0.00103506 +Au 2.60177016 1.48937917 0.00000000 -0.00077545 0.01170282 -0.00155623 +3 +Lattice="-2.308558225631714 0.0 -2.308558225631714 2.308558225631714 -2.308558225631714 0.0 -3.446835517883301 -3.446835517883301 3.446835517883301" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.284921646118164 pbc="T T T" +Au -1.91173255 -1.91173255 -0.39682484 0.03594965 0.03472488 -0.03736063 +Au -0.00673028 -0.00673028 0.00673126 -0.03526809 -0.03528297 0.03699149 +Cl -1.52837002 -3.83692837 1.52837098 -0.00068155 0.00055811 0.00036919 +3 +Lattice="-2.5914342403411865 0.0 -2.5914342403411865 -0.0 -3.664844274520874 0.0 -2.083143472671509 1.832422137260437 4.674577713012695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.562952041625977 pbc="T T T" +Au -2.12653971 -1.83242214 -0.46489394 0.00043113 0.00268358 0.00183202 +Au -0.29546306 0.00000000 0.29546377 0.00312519 -0.00304389 -0.00438678 +Br -2.25257301 0.00000000 2.25257373 -0.00355630 0.00036030 0.00255474 +2 +Lattice="1.917439341545105 -0.0 1.917439341545105 1.917439341545105 0.0 -1.917439341545105 -0.0 3.6612281799316406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.540669441223145 pbc="T T T" +Fe 1.91743886 1.83061469 0.00000000 -0.00158847 -0.00018018 -0.00009531 +Au 3.83487821 0.00000052 0.00000000 0.00158849 0.00018018 0.00009529 +3 +Lattice="-3.2677738666534424 -0.0 -3.2677738666534424 3.2677738666534424 -3.2677738666534424 -0.0 -2.9738757610321045 -2.9738757610321045 2.9738757610321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.04163646697998 pbc="T T T" +Cs -0.89332461 -4.16109753 0.89332461 -0.00266588 -0.00049362 -0.00007982 +Au -1.58490229 -1.58490133 -1.68287146 0.00351712 0.00043319 0.00190827 +Au -0.49564502 -0.49564409 0.49564502 -0.00085124 0.00006042 -0.00182846 +3 +Lattice="-2.6180336475372314 0.0 -2.6180336475372314 -0.0 -3.702460289001465 0.0 -1.678118348121643 1.8512301445007324 4.296152114868164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.2408447265625 pbc="T T T" +Sn -1.99142301 0.00000000 1.99142301 0.00094583 -0.00135522 0.00207551 +Au -2.29604530 -1.85123014 -0.32198831 -0.00063697 -0.00026689 -0.00147775 +Au -0.00868220 0.00000000 0.00868220 -0.00030887 0.00162210 -0.00059775 +3 +Lattice="2.3354873657226562 -0.0 2.3354873657226562 2.3354873657226562 -0.0 -2.3354873657226562 -2.3354873657226562 5.725365161895752 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.017168045043945 pbc="T T T" +Sc 2.33548665 1.70239174 0.00000000 0.00039173 0.00302968 0.00101582 +Sc -0.00000066 4.02297354 0.00000000 -0.00341830 -0.00774685 0.00040450 +Au -0.00000066 0.00000000 0.00000000 0.00302657 0.00471719 -0.00142033 +3 +Lattice="1.9397611618041992 0.0 1.9397611618041992 1.9397611618041992 0.0 -1.9397611618041992 -1.9397611618041992 5.821271896362305 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.526046752929688 pbc="T T T" +Ru 1.93976068 2.09415984 0.00000000 0.00200575 -0.00282887 -0.00170870 +Ru -0.00000055 3.72711229 0.00000000 -0.00216225 0.00241992 0.00227929 +Au -0.00000055 0.00000000 0.00000000 0.00015650 0.00040898 -0.00057058 +3 +Lattice="-2.3163864612579346 -0.0 -2.3163864612579346 2.3163864612579346 -2.3163864612579346 -0.0 -2.603625535964966 -2.603625535964966 2.603625535964966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.323366165161133 pbc="T T T" +Au -1.77510464 -1.77510464 -0.54128104 -0.01081321 -0.00993374 0.01398167 +Au -2.46852541 -2.46852541 2.46852612 0.01447470 0.01151641 -0.01928847 +C -0.96362185 -3.28000832 0.96362251 -0.00366147 -0.00158273 0.00530681 +3 +Lattice="2.1131296157836914 -0.0 2.1131296157836914 2.1131296157836914 -0.0 -2.1131296157836914 -2.1131296157836914 5.5608134269714355 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.122385025024414 pbc="T T T" +Ti 2.11312914 1.86996627 0.00000000 -0.00078686 -0.00065662 -0.00009734 +Ti -0.00000060 3.69084716 0.00000000 -0.00081222 -0.00104550 -0.00163595 +Au -0.00000060 0.00000000 0.00000000 0.00159908 0.00170213 0.00173329 +3 +Lattice="2.618204355239868 -0.0 2.618204355239868 2.618204355239868 -0.0 -2.618204355239868 -2.618204355239868 4.224778175354004 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23809814453125 pbc="T T T" +Sn 0.00000000 2.81651831 0.00000000 0.00020232 0.00072630 0.00208739 +Au 0.00000000 0.01189439 0.00000000 -0.00060979 0.00100720 -0.00079771 +Au 2.61820436 1.39636421 0.00000000 0.00040747 -0.00173352 -0.00128969 +2 +Lattice="1.965875267982483 0.0 1.965875267982483 1.965875267982483 -0.0 -1.965875267982483 -0.0 3.9396872520446777 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.10487174987793 pbc="T T T" +Os 1.96587467 1.96984339 0.00000000 -0.00013128 0.00021134 -0.00268795 +Au -0.00000056 -0.00000028 0.00000000 0.00013124 -0.00021134 0.00268793 +2 +Lattice="2.017807960510254 0.0 2.017807960510254 2.017807960510254 -0.0 -2.017807960510254 -0.0 2.853611707687378 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.536331176757812 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00060660 -0.00312624 0.00045874 +N 2.01780796 1.42680585 0.00000000 0.00060660 0.00312624 -0.00045875 +2 +Lattice="1.9952483177185059 0.0 1.9952483177185059 1.9952483177185059 -0.0 -1.9952483177185059 -0.0 3.8596885204315186 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.6304349899292 pbc="T T T" +Ir 1.99524772 1.92984486 0.00000000 -0.00042870 -0.00605803 -0.00118497 +Au -0.00000056 0.00000056 0.00000000 0.00042871 0.00605803 0.00118501 +3 +Lattice="-2.1048245429992676 -0.0 -2.1048245429992676 2.1048245429992676 -2.1048245429992676 -0.0 -5.640966415405273 -5.640966415405273 5.640966415405273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.888917922973633 pbc="T T T" +Au -2.30911207 -2.30911207 0.20428830 -0.00488700 -0.00384817 0.00293860 +Au -0.27281824 -0.27281824 0.27281883 0.00423872 0.00319311 -0.00237012 +Kr -3.05903625 -5.16386080 3.05903697 0.00064829 0.00065500 -0.00056845 +2 +Lattice="1.9098224639892578 0.0 1.9098224639892578 1.9098224639892578 -1.9098224639892578 -0.0 3.800764799118042 1.8909422159194946 -1.8909422159194946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.097496032714844 pbc="T T T" +Mn 0.00000000 0.00000000 0.00000000 0.00147279 -0.00116053 -0.00292346 +Au 3.81020474 -0.00944012 0.00944012 -0.00147279 0.00116055 0.00292347 +3 +Lattice="-2.6629343032836914 -0.0 -2.6629343032836914 0.0 -3.765958070755005 -0.0 -2.1134257316589355 1.8829790353775024 4.776360034942627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.979623317718506 pbc="T T T" +Na -0.09531084 0.00000000 0.09531084 -0.01734454 -0.00048157 0.01691113 +Na -2.20128393 0.00000000 2.20128393 0.01682674 0.00130221 -0.01733911 +Au -2.47976446 -1.88297904 -0.18316975 0.00051780 -0.00082064 0.00042799 +3 +Lattice="-2.6951184272766113 0.0 -2.6951184272766113 2.6951184272766113 -2.6951184272766113 -0.0 -3.694049596786499 -3.694049596786499 3.694049596786499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.762012481689453 pbc="T T T" +Pb -2.28258657 -2.28258657 -0.41253096 0.01654373 0.01568253 -0.01377733 +Pb -3.54118466 -6.23630333 0.84606713 -0.01619770 -0.01411071 0.01252639 +Au -1.56432652 -4.25944471 1.56432724 -0.00034603 -0.00157183 0.00125094 +3 +Lattice="-2.632375717163086 -0.0 -2.632375717163086 2.632375717163086 -2.632375717163086 -0.0 -2.7400028705596924 -2.7400028705596924 2.7400028705596924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.648611068725586 pbc="T T T" +As -2.74355721 -2.74355721 2.74355721 -0.00065453 0.00825710 -0.00464080 +As -0.94565415 -3.57802987 0.94565415 -0.00031530 -0.00565023 0.00768369 +Au -1.79079211 -1.79079211 -0.84158367 0.00096986 -0.00260689 -0.00304287 +3 +Lattice="-1.9811421632766724 -0.0 -1.9811421632766724 1.9811421632766724 -1.9811421632766724 -0.0 -4.028430938720703 -4.028430938720703 4.028430938720703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.025436401367188 pbc="T T T" +Tc -2.02523947 -4.00638103 2.02523947 -0.00134842 -0.00239971 -0.00111952 +Au -2.03936958 -2.03936911 0.05822739 -0.00160942 -0.00184528 0.00485855 +Au -3.99225163 -3.99225116 3.99225163 0.00295782 0.00424498 -0.00373904 +3 +Lattice="-1.9372855424880981 0.0 -1.9372855424880981 1.9372855424880981 -1.9372855424880981 0.0 -5.933599948883057 -5.933599948883057 5.933599948883057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.1397504806518555 pbc="T T T" +Au -2.39389515 -2.39389515 0.45661047 0.00230920 0.00192794 -0.00381444 +Au 1.70755363 -2.16701746 0.22973277 -0.00241649 -0.00177698 0.00392088 +Ne -3.30997086 -5.24725628 3.30997157 0.00010729 -0.00015095 -0.00010645 +3 +Lattice="-2.6986496448516846 0.0 -2.6986496448516846 2.6986496448516846 -2.6986496448516846 -0.0 -3.851879358291626 -3.851879358291626 3.851879358291626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.584412574768066 pbc="T T T" +Dy -0.20406252 -0.20406252 0.20406252 0.00289452 -0.00049949 -0.00128062 +Dy -1.46430624 -4.16295576 1.46430624 -0.00026597 -0.00299635 0.00194153 +Au -2.18350911 -2.18350911 -0.51514047 -0.00262855 0.00349583 -0.00066092 +3 +Lattice="-2.5948288440704346 -0.0 -2.5948288440704346 0.0 -3.669672727584839 -0.0 -1.9042021036148071 1.8348363637924194 4.499031066894531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.781298637390137 pbc="T T T" +Dy -2.13441181 0.00000000 2.13441181 0.00066430 -0.00001147 0.00064296 +Au -2.35520124 -1.83483636 -0.23962775 0.00191218 -0.00344227 -0.00193896 +Au -4.50845146 -1.83483636 1.91362262 -0.00257648 0.00345373 0.00129602 +3 +Lattice="1.9659141302108765 -0.0 1.9659141302108765 1.9659141302108765 0.0 -1.9659141302108765 -1.9659141302108765 5.828671455383301 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.456605911254883 pbc="T T T" +Os 1.96591353 2.09696746 0.00000000 -0.00096715 -0.00858642 0.00372369 +Os -0.00000056 3.73170376 0.00000000 0.00057423 0.00680399 -0.00366618 +Au -0.00000056 0.00000000 0.00000000 0.00039292 0.00178247 -0.00005754 +3 +Lattice="-1.8523130416870117 0.0 -1.8523130416870117 1.8523130416870117 -1.8523130416870117 -0.0 -3.669354200363159 -3.669354200363159 3.669354200363159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.183761596679688 pbc="T T T" +Fe -5.41148615 -3.55917358 1.70686114 -0.01980553 -0.01970597 0.01814014 +Fe -1.93897808 -3.79129171 1.93897915 0.02021314 0.01715010 -0.01867537 +Au -1.84055507 -1.84055555 -0.01175697 -0.00040759 0.00255579 0.00053531 +3 +Lattice="-2.021662473678589 -0.0 -2.021662473678589 2.021662473678589 -2.021662473678589 -0.0 -5.994559288024902 -5.994559288024902 5.994559288024902" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.585498809814453 pbc="T T T" +Au -2.67207384 -2.67207384 0.65041184 -0.00211864 -0.00215527 0.00152514 +Br 1.95029771 -2.09302735 0.07136537 0.04550857 0.04607408 -0.04591608 +Br -3.25112033 -5.27278280 3.25112081 -0.04338993 -0.04391884 0.04439095 +2 +Lattice="2.2007386684417725 0.0 2.2007386684417725 2.2007386684417725 0.0 -2.2007386684417725 0.0 3.302912950515747 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.49628734588623 pbc="T T T" +Al 2.20073795 1.65145648 0.00000000 0.00063718 -0.00080877 0.00007743 +Au -0.00000062 0.00000000 0.00000000 -0.00063718 0.00080877 -0.00007741 +3 +Lattice="-1.9547996520996094 0.0 -1.9547996520996094 0.0 -4.440836429595947 -0.0 -2.137943744659424 2.2204182147979736 4.092743396759033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.662532806396484 pbc="T T T" +Na -2.07689500 0.00000000 2.07689691 -0.00258298 -0.00124467 0.00224392 +Au -1.99104905 -2.22041821 0.03625119 0.01047071 0.00069879 -0.00816019 +Au -0.02479721 0.00000000 0.02479905 -0.00788771 0.00054587 0.00591625 +2 +Lattice="3.0685527324676514 -9.640000371291535e-07 3.0685532093048096 3.0685532093048096 -3.0685527324676514 -9.640000371291535e-07 4.0913848876953125 1.0228327512741089 -1.0228313207626343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.218864440917969 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00123847 -0.00141738 0.00113950 +Au 5.11424541 -1.02286041 1.02286041 -0.00123845 0.00141738 -0.00113948 +3 +Lattice="-2.2565367221832275 0.0 -2.2565367221832275 -0.0 -3.1912264823913574 0.0 -3.365983724594116 1.5956132411956787 5.622520446777344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.870172023773193 pbc="T T T" +Au -2.62635159 -1.59561324 0.36981651 0.00069849 0.00085228 0.00055358 +Cl -0.35987455 0.00000000 0.35987625 0.00437595 -0.00122146 -0.00963441 +Cl -2.63629174 0.00000000 2.63629341 -0.00507444 0.00036913 0.00908086 +3 +Lattice="2.6486926078796387 -0.0 2.6486926078796387 2.6486926078796387 -0.0 -2.6486926078796387 -2.6486926078796387 4.597901344299316 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.216248512268066 pbc="T T T" +Ce 0.00000000 3.06526852 0.00000000 -0.00093435 -0.00275334 -0.00017314 +Au 0.00000000 0.01917214 0.00000000 0.00069697 0.00292038 0.00048929 +Au 2.64869261 1.51346326 0.00000000 0.00023738 -0.00016706 -0.00031614 +2 +Lattice="1.9694623947143555 0.0 1.9694623947143555 1.9694623947143555 -1.9694623947143555 -0.0 4.050237655639648 2.080775499343872 -2.080775499343872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.767065048217773 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.00036202 0.00019261 -0.00247620 +Au 3.99458122 0.05565655 -0.05565655 -0.00036202 -0.00019260 0.00247620 +3 +Lattice="-2.579359769821167 -0.0 -2.579359769821167 0.0 -3.6477742195129395 -0.0 -1.8841307163238525 1.8238871097564697 4.4634904861450195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.160021781921387 pbc="T T T" +Yb -2.11587286 0.00000000 2.11587286 -0.00038036 0.00063705 0.00326988 +Au -2.34493589 -1.82388711 -0.23442368 0.00659734 -0.00179402 -0.00936042 +Au -4.46616936 -1.82388711 1.88680971 -0.00621698 0.00115694 0.00609056 diff --git a/examples/fine-tuning/options-eval.yaml b/examples/fine-tuning/options-eval.yaml new file mode 100644 index 0000000000..47d29dd61a --- /dev/null +++ b/examples/fine-tuning/options-eval.yaml @@ -0,0 +1,7 @@ +systems: ../0-beginner/ethanol_reduced_100.xyz +targets: + energy: + key: energy + unit: eV + forces: + key: forces diff --git a/examples/fine-tuning/options.yaml b/examples/fine-tuning/options.yaml new file mode 100644 index 0000000000..94289dfe2b --- /dev/null +++ b/examples/fine-tuning/options.yaml @@ -0,0 +1,32 @@ +architecture: + name: pet + training: + batch_size: 8 + num_epochs: 25 + learning_rate: 1e-4 + warmup_fraction: 0.01 + finetune: + method: full + read_from: pet-mad-v1.1.0.ckpt + +training_set: + systems: + read_from: ../0-beginner/ethanol_reduced_100.xyz + reader: ase + length_unit: angstrom + targets: + energy/ft: + quantity: energy + read_from: ../0-beginner/ethanol_reduced_100.xyz + reader: ase + key: energy + unit: eV + forces: + read_from: ../0-beginner/ethanol_reduced_100.xyz + reader: ase + key: forces + + +validation_set: 0.1 +test_set: 0.1 + diff --git a/examples/fine-tuning/output-ft.xyz b/examples/fine-tuning/output-ft.xyz new file mode 100644 index 0000000000..c6bf7ea0be --- /dev/null +++ b/examples/fine-tuning/output-ft.xyz @@ -0,0 +1,1100 @@ +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.296875 pbc="F F F" +H 0.16712676 -1.19985032 0.84958249 -0.34768462 0.93143964 -1.23263550 +H -0.93496192 -0.92263609 -0.68150204 0.69150072 -0.02409494 0.23706463 +H -1.75179350 0.29946017 1.28426456 -0.45814559 -0.05736767 0.45860717 +H -0.20725261 1.35456109 1.05486238 -0.31540418 0.09517035 -0.02042282 +H -1.47331512 1.17441297 -0.27787521 -0.35002947 0.57175308 -0.46441463 +H 1.05895495 -0.40161255 -1.43156576 -0.67217284 -0.53492552 -2.68112016 +C -0.17406277 -0.48797864 0.01855790 -3.93995953 -0.82812601 2.51578140 +C -0.98570275 0.68695664 0.58412528 2.98706865 -1.86519051 -1.15529799 +O 1.06846392 -0.16863939 -0.50269055 2.40482664 1.71134162 2.34243798 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.609375 pbc="F F F" +H 1.18129134 0.88525915 -0.17645317 -2.68012691 -1.83227003 1.08750999 +H 0.17896233 0.92701423 1.19442391 0.00006378 -1.03105617 -0.84359890 +H -0.96660519 1.58609307 -1.40722394 0.45578569 0.17031293 -0.10168538 +H -1.02901304 -0.11620693 -1.33654571 -0.04354860 -2.76466656 -1.95257819 +H -1.95838618 0.69792765 -0.11042000 1.33163846 -0.14860688 -0.52657443 +H 0.22355606 -1.66335166 0.81210607 -3.13283038 -1.75734997 1.37690580 +C 0.22927937 0.34043264 0.22884318 -1.27874339 6.31723499 -2.50829101 +C -0.98169100 0.72626406 -0.70885265 2.02727580 0.03837985 5.68451023 +O 0.71408975 -0.94681150 0.42485929 3.32048559 1.00802231 -2.21619773 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.7421875 pbc="F F F" +H -0.16287301 -0.64302266 -1.31618953 0.18289365 -0.22431231 0.16623947 +H 1.27993143 0.23446093 -0.84324062 0.48386398 -0.04576823 0.24359706 +H -0.15128420 1.86927974 0.33956012 1.11451590 1.54517651 1.39352131 +H -0.73139244 1.33792961 -1.27271819 -0.61369157 0.79050386 -1.11394382 +H -1.58192611 0.89916372 0.35305250 -1.34410703 -0.39184806 0.91699731 +H 0.47292662 -1.91071820 0.44558433 -1.35968435 8.83594513 1.44210136 +C 0.28678676 -0.08054401 -0.47353047 -1.51794267 2.36279941 -2.50970554 +C -0.66671067 1.10165906 -0.21085352 1.86085653 -3.46930552 -1.37413609 +O 0.34024510 -0.87922674 0.65828067 1.19329572 -9.40319061 0.83532888 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.5625 pbc="F F F" +H 0.73682141 0.60933280 1.20367754 -0.16406734 -0.50774550 -0.46292648 +H 0.20738342 -1.18308222 1.05047297 0.19118695 2.43803144 -1.30101085 +H -1.69259262 0.49096048 1.31016600 0.13927446 0.10443789 -0.26687551 +H -1.30606592 1.32318795 -0.23431621 -0.06766778 1.26365817 -0.70306206 +H -1.70920885 -0.40667254 -0.34700012 0.82787633 1.58861530 1.18314350 +H 1.35608721 0.56051379 -0.94232261 -0.87383181 -0.71883404 0.55457133 +C 0.23183474 -0.12985821 0.52582657 -1.13727653 -1.14816654 1.18940699 +C -1.18366456 0.38676775 0.31135696 1.10076141 -3.71372843 -0.42465448 +O 0.86614728 -0.28079090 -0.75703090 -0.01625563 0.69373196 0.23140757 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.75390625 pbc="F F F" +H -0.87935394 -0.15919401 -1.21730030 2.45230031 1.41559601 2.26751328 +H -0.10909584 1.41295636 -0.83407068 0.15342553 -2.89384508 1.30111170 +H -0.93711597 1.02779722 1.56785154 0.51279926 -1.11719394 -1.05010831 +H -2.14823914 -0.25472394 0.62550139 6.06047678 1.87467360 1.21588922 +H -0.83256197 -0.75066757 1.49935627 0.74470448 -0.76800513 0.43103427 +H 1.10102761 -1.19816208 -0.86612535 -0.93457144 1.51903355 1.01219463 +C -0.16215552 0.30163890 -0.42246819 -5.39597178 0.48859659 -0.20652416 +C -1.01965809 0.11629742 0.87294358 -3.43811011 0.11475940 -5.25413370 +O 1.12685263 -0.31875229 -0.38700783 -0.15505368 -0.63361537 0.28302309 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" +H 0.46401241 0.79285848 -1.38125646 -0.73996359 -1.18469644 3.71969986 +H 0.20788686 1.53876960 0.19087164 0.03129752 -2.58706951 -0.81106794 +H -1.77791131 0.57126886 -1.11048698 1.83296108 -2.48733616 3.87453294 +H -1.43207002 -1.09946346 -0.58902216 0.39533311 2.37297678 1.24851227 +H -1.94568193 0.23901528 0.70762861 0.98866034 -0.37734646 -0.54819286 +H 1.07884097 -1.25289726 0.08899116 -0.73230088 -3.24740577 -2.14500737 +C 0.16051447 0.47118190 -0.27603519 -1.89453053 1.45418656 -2.02583194 +C -1.29449856 -0.01470279 -0.19208422 1.43358183 1.28746724 -4.76668119 +O 1.06572139 -0.39251262 0.48328918 -1.31503916 4.76922369 1.45403636 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" +H 0.25646645 -0.70603085 1.24814153 1.40112805 -0.84313434 1.97550213 +H -0.74156523 -1.30415916 0.04132189 -0.62607372 -1.82836485 -0.82085073 +H -1.84240460 0.32768947 1.12246835 0.76725852 0.54576766 -0.44338641 +H -0.47651708 1.63510585 0.74587178 0.38987124 1.04222465 0.35527596 +H -1.64336371 0.94310844 -0.38378704 -0.03548983 0.22892725 -0.21588781 +H 0.96245444 0.67635882 -0.73651159 0.95480323 1.64017820 -0.75084162 +C -0.07542610 -0.45712149 0.25290406 0.00599277 -0.41956770 -0.28634933 +C -0.96684676 0.68763745 0.47179201 -3.23156595 0.80195904 0.60732126 +O 1.00191438 -0.27218050 -0.67238706 0.37407571 -1.16798997 -0.42078340 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.125 pbc="F F F" +H -1.16740370 -0.04642054 -1.04643285 -0.31112427 -0.16715170 -0.28773522 +H -0.41837057 1.37343276 -0.37195045 -0.07235827 2.74295521 -0.64302039 +H -1.21933401 0.63701469 1.72605324 -1.07063949 0.62925303 0.69797730 +H -0.76561308 -1.04364443 1.48839176 -0.53576708 -2.05428433 0.49262416 +H 0.40770981 0.37763062 1.55269790 3.74663067 1.38704824 2.19489932 +H 1.52310145 -0.22711024 -0.23440266 -1.00856709 -0.31034029 -1.68090200 +C -0.40725085 0.31780532 -0.30939537 1.81956506 -4.66306925 4.54995537 +C -0.49867448 -0.02438477 1.23740935 -1.68804133 1.13842201 -7.91684771 +O 0.78332508 -0.28782979 -0.89285743 -0.87969816 1.29716694 2.59304929 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.38671875 pbc="F F F" +H -1.08428407 -0.69356513 -0.54554743 -1.97205019 -2.77081323 -1.01784515 +H -0.78964877 1.07738078 -0.63811547 1.22346187 -2.77100134 0.89562136 +H -1.42217708 0.37218922 1.59026265 -2.98655772 0.57566893 0.65978718 +H -0.31052443 -0.61642474 1.86346364 0.80879712 -2.03633428 0.64504713 +H 0.14669883 0.96785182 1.68382132 1.77382183 1.78483534 0.62583655 +H 1.53006959 0.12554468 -0.63059956 4.43784475 2.92183399 2.82917047 +C -0.39506549 0.04273486 -0.23225658 -3.60053086 6.38515425 -6.29931927 +C -0.44644767 0.21672186 1.17279291 1.27347386 0.34995192 5.79922295 +O 0.75323790 -0.27254370 -0.91542000 -0.95826125 -4.43929577 -4.13752079 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33618.84765625 pbc="F F F" +H 0.26198381 1.46392727 -0.13934629 0.24436840 2.81388474 -0.75553292 +H 1.01269734 0.46978894 1.13741493 0.20929170 0.02951759 0.14804292 +H -1.73269761 0.88549674 1.13283801 3.67843032 -6.87208176 -2.82144189 +H -1.63732576 -0.53755265 -0.24255852 0.57550752 0.38616601 2.14063025 +H -1.20171094 -0.82079589 1.52365041 0.17682794 -0.43889982 0.08741748 +H 0.26375070 0.03176322 -1.59627581 4.82666969 -3.72983551 5.23463154 +C 0.29654172 0.50469100 0.28007993 -6.23288202 -11.29475403 -2.42541862 +C -1.14907515 -0.11796465 0.69799167 4.36075211 10.75592232 -2.10255003 +O 0.83102578 -0.38444224 -0.84862334 -7.83896542 8.35008144 0.49422145 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1171875 pbc="F F F" +H 1.18544424 0.47993553 -0.77193564 2.17156649 -0.04663647 -1.84691656 +H 0.21616322 1.49827003 0.28010052 -0.06675325 0.95988911 0.19060051 +H -1.54437828 0.79530865 -1.46921134 -0.14434324 0.88494068 -0.56633890 +H -0.93680513 -0.97794425 -1.18058586 0.19339824 0.31255192 -0.36233857 +H -1.69286156 -0.21725281 0.02235908 1.69874787 1.16474462 -2.85428333 +H 0.85485768 -0.10103213 1.66994977 -0.21708490 0.98881149 0.36565450 +C 0.31831759 0.49814430 -0.15661292 -1.44922578 -2.16462135 3.26774812 +C -0.96531028 0.09022651 -0.83965904 -1.80784738 -2.62506223 4.41284704 +O 0.60643798 -0.53484958 0.83920366 -0.37845796 0.52538192 -2.60697269 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.85546875 pbc="F F F" +H 0.58942014 0.56850415 1.45765340 -0.04835612 0.41246775 -0.08182752 +H 0.19084583 -0.97177398 1.11895347 -0.01947723 1.20470726 -0.40931511 +H -1.91754603 -0.63864160 0.32633665 -0.48713568 0.19230425 0.06060284 +H -1.74687612 1.20677948 0.04724915 -1.49526787 3.21316671 0.36879641 +H -0.99806798 0.04567495 -1.06048417 -1.41410577 0.44179636 0.15849340 +H 1.44465923 0.56652415 -0.77008480 0.99429321 2.81978798 -0.66270220 +C 0.14530499 0.03149213 0.59344125 -4.59730053 -1.41945708 -3.20647049 +C -1.32273293 0.23833993 -0.01808530 9.28754139 -4.55561543 1.21381128 +O 1.03739238 -0.25161076 -0.50245267 -2.22019053 -2.30915689 2.55861139 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3671875 pbc="F F F" +H -1.43890595 -0.04261626 0.04499329 0.47831377 -0.23226632 -0.29800189 +H -0.27171803 -0.73808193 -1.24139941 0.16436586 -0.02012688 -0.04909626 +H -0.74988008 1.96914649 -0.40386763 -1.32609630 0.98823178 0.03643717 +H 0.84527570 1.63080645 0.40630284 -1.76473534 -0.89895499 -1.77232480 +H 0.72931486 1.31501126 -1.24821329 1.44149566 -0.09903219 -1.91841578 +H -0.25795770 -1.04518569 1.39416111 0.20764872 0.46215463 -0.33547312 +C -0.37672150 -0.16038448 -0.29537192 -3.37310982 -0.34813100 -1.33488584 +C 0.07656428 1.25944448 -0.39901713 2.75303411 1.21787465 4.18630600 +O 0.29732707 -1.01976323 0.58729970 1.41908300 -1.06974971 1.48545468 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.19921875 pbc="F F F" +H -0.48917454 -1.31430459 -0.63255769 -0.04279408 -2.38270092 -0.45017940 +H -0.79148257 0.47502047 -1.23857665 2.39359498 -3.69981194 2.98927546 +H -1.98997390 0.15442517 1.07170773 -0.97655654 -0.25754479 -0.02212115 +H -0.46969858 -0.22659287 1.73313308 0.38132977 -0.73458117 0.98771471 +H -0.69232571 1.32907271 0.98433238 -0.22944243 0.41595778 0.24940303 +H 1.41693759 0.47579589 0.31310838 0.15290356 -0.59900945 -0.77625513 +C -0.27858835 -0.28003755 -0.43222728 -6.41604662 6.43738890 -1.92422366 +C -0.90491611 0.25323355 0.85648638 1.37515461 0.10761064 -1.65157235 +O 1.07837689 -0.03625684 -0.45904917 3.36185741 0.71269071 0.59795856 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.00390625 pbc="F F F" +H -0.57660764 -1.28615212 -0.67026657 0.48601240 1.21646714 0.48379114 +H -0.75700259 0.52706623 -1.19368887 1.08788133 -2.00524259 1.70841420 +H -2.05342436 0.33616307 0.81875616 0.67538410 -0.14107814 0.14585720 +H -0.80510265 -0.44272026 1.68974471 1.18901634 -4.10647774 4.84680367 +H -0.61162323 1.22955155 1.03502202 0.61815304 1.61295223 0.68514425 +H 1.21938944 0.41082615 -1.21379507 0.20461284 1.52444100 -2.19305730 +C -0.29376757 -0.20132971 -0.40779039 -1.19221950 0.14661300 -4.16950321 +C -0.92128670 0.19647111 0.88363361 -2.22167706 3.36323071 -4.63012838 +O 1.13788557 -0.04525437 -0.38655707 -0.84716374 -1.61090577 3.12267923 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12109375 pbc="F F F" +H -1.45666134 0.27539563 -0.23977017 -2.81238508 0.41668689 0.33304352 +H -0.18851714 -0.13814463 -1.42816246 0.11108537 -0.35619903 -1.59313536 +H 1.37903249 0.85525727 -0.02389291 4.22078514 -0.98180556 -0.34395298 +H 0.14404508 2.16390276 -0.55387473 0.43801704 -1.71338451 1.12238646 +H 0.29274240 1.62288308 1.07114100 -0.32860214 0.97779661 2.66412830 +H 0.31242073 -1.01058650 1.09121060 0.83363146 0.26485533 2.41019249 +C -0.40961096 0.09678593 -0.38593292 0.86891782 -6.82947540 1.07785690 +C 0.39610326 1.21004820 0.07991633 -1.42494297 5.24577618 -2.01025939 +O -0.02035437 -1.21855426 0.23497656 -1.90650678 2.97574878 -3.66025996 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" +H -1.40103173 -0.13505770 -0.41215083 -4.83240891 0.15994957 0.52296680 +H -0.27410343 -0.61390245 -1.43780744 0.69781482 -1.74048209 -3.70349240 +H -0.38000351 1.89837229 -1.01944435 0.13622628 -0.26726422 0.33175576 +H 0.02660654 1.71996737 0.73190868 0.08278510 -0.33888721 -0.29458073 +H 1.11514616 1.17495286 -0.68345934 1.64167380 0.02189320 -0.42990041 +H 0.25925905 -1.81175506 0.55349338 -0.13569565 -2.45233202 -1.33221292 +C -0.36176115 -0.23418257 -0.45732576 4.19191933 1.66803241 3.68076658 +C 0.11360337 1.19645298 -0.27366450 -1.67389297 -0.41850197 0.23367064 +O 0.22743806 -0.86311722 0.69159895 -0.10842115 3.36759186 0.99102676 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.32421875 pbc="F F F" +H 0.12549745 -0.81275684 1.31667602 0.13047875 0.04680361 0.65484887 +H -0.43211240 -1.28015578 -0.37668005 0.05301539 -0.18600467 0.15726250 +H -1.95687532 -0.12698744 0.68508166 1.30837715 1.52014685 -0.44069386 +H -1.00999308 1.56854260 0.69893193 0.70078152 0.82898062 0.41746894 +H -1.39264739 0.59538698 -0.77898324 -0.36746958 0.55750889 -2.02108908 +H 1.89682686 -0.56092387 -0.39668989 0.15008307 -0.78923774 0.73344517 +C -0.11985849 -0.45706087 0.29021525 10.06281185 -5.30766010 -2.94092512 +C -1.10381448 0.53410500 0.26175055 -7.30131388 2.79393101 1.70440340 +O 1.09300745 -0.01906781 -0.48670262 -4.73676491 0.53553164 1.73527956 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.08984375 pbc="F F F" +H -0.55100876 0.46864763 1.32674229 0.12886980 0.24026731 1.49449170 +H -1.48063993 -0.09782450 0.03319797 0.31644666 -0.37026680 0.27790004 +H 1.00153518 0.78096861 -0.87854838 3.75974274 -0.98752284 -1.06208742 +H -0.58962625 1.22183335 -1.59806418 0.17295480 0.01595201 0.17970866 +H 0.26847246 2.13686275 -0.26591361 0.21409246 1.13154662 0.61772186 +H 0.52794570 -1.48228931 -0.44396493 1.03178775 -1.89792478 -5.43255520 +C -0.40748036 0.06664690 0.32158297 -3.15057611 3.44065571 -2.21198511 +C 0.04143735 1.14246356 -0.66572517 -3.34814024 -0.95201445 0.30327928 +O 0.32659316 -1.09854233 0.37341666 0.87482232 -0.62069273 5.83352613 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.6328125 pbc="F F F" +H -1.29843020 0.09349653 -0.88897395 1.07739651 0.19056007 0.45090368 +H -0.20631646 1.42827153 -0.37998226 -0.16490173 -0.77929103 -0.35598698 +H -1.28088272 0.61956853 1.67600596 -2.94433355 2.58351326 1.66298151 +H -0.67936277 -1.18203092 1.55888116 0.01860589 2.59623718 -0.68222231 +H 0.42137581 0.27026337 1.64237225 -1.81941366 -0.74258196 0.31115508 +H 1.50165856 -0.25831732 -0.31734824 3.26969051 -0.00512889 2.56191921 +C -0.35239583 0.33550456 -0.29272151 -0.35800678 -2.63625717 7.05767822 +C -0.59609610 -0.05046819 1.27183282 6.78268290 -2.38338256 -9.92921734 +O 0.80910885 -0.27525795 -0.94234145 -5.86172009 1.17633152 -1.07721055 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.37109375 pbc="F F F" +H -0.75846219 -0.56169814 -1.22063255 0.46364880 0.84660822 1.20057523 +H -0.30803147 1.06693804 -1.12660706 -0.02478381 -1.13078964 1.06112003 +H -2.03356838 0.50760913 0.84039348 -1.44621921 0.32361943 -0.42077285 +H -0.88343853 -0.55045128 1.44501543 1.00619555 -7.62452126 4.17707348 +H -0.50618756 1.05407560 1.55373943 1.98722970 2.76730967 2.11183214 +H 1.78728974 0.22241502 -0.66641653 -1.75358737 -0.37511587 0.81232649 +C -0.29512057 0.13737315 -0.46254405 4.08597088 -1.62296057 1.51490843 +C -0.96674252 0.32626507 0.94126081 1.57700849 3.79114747 -10.45716190 +O 1.11746168 -0.45769385 -0.41137609 -5.89546299 3.02470279 0.00010026 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.90234375 pbc="F F F" +H -0.16238759 -0.29204977 -1.54135478 -0.21726635 0.59099501 1.77689576 +H 0.01395808 1.27701700 -0.97584826 -0.35230720 -1.23527753 0.82935876 +H -1.13453579 0.40057608 1.57855725 0.23429029 -0.86010307 -1.99984097 +H -2.24132657 0.38641247 0.39500764 1.14703202 -0.23322731 -0.38294435 +H -1.37281930 -1.13865924 0.88505614 0.50228226 0.25136960 -0.45365858 +H 1.64828968 0.41912824 0.62695152 -2.67798328 -1.96221924 -2.55476737 +C -0.12391654 0.24248832 -0.53370512 0.50806808 -1.76984644 3.52706742 +C -1.23675740 -0.08723224 0.55098224 4.01338768 2.29771900 -1.79609728 +O 1.22606266 -0.18294607 -0.07397582 -3.15750289 2.92058992 1.05398643 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.61328125 pbc="F F F" +H 1.18522012 0.75022686 -0.56905675 -0.70145893 -0.74582988 0.83656663 +H 0.36007804 0.98931378 0.97492576 -0.07486069 0.53679788 0.89988780 +H -1.60870159 -0.21907967 -0.95537585 2.17815614 2.19646573 0.47039798 +H -1.40063167 1.47192204 -0.35662329 -0.47954741 0.66549605 0.54376465 +H -0.53552669 0.83509481 -1.82974923 1.24472129 0.42722097 -3.17461514 +H 1.20629954 -0.87749004 1.28879678 -5.34137249 -0.21409956 -4.50435066 +C 0.35854247 0.33911768 0.11066212 -0.41306436 4.54372978 -4.37278175 +C -0.83230513 0.66430324 -0.83230567 -0.86542225 -4.90058374 4.50453281 +O 0.40556428 -0.93920463 0.63289976 4.45284891 -2.50919676 4.79659700 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" +H -0.96895874 -1.15301418 -0.42260045 1.17992616 2.10905290 0.29272479 +H -0.82961071 0.68455696 -0.88079149 -0.23313192 0.81187189 -0.66262013 +H -1.60691571 0.60881203 1.21545899 0.29633522 0.11118935 0.12160505 +H -0.31842718 -0.49409530 1.77308285 0.26394448 0.26858658 -0.14042389 +H 0.06271647 1.27020657 1.35827374 1.77737665 2.15150237 0.29447666 +H 0.94542575 -0.75902021 -1.54296327 -0.65048361 0.12582701 0.64915186 +C -0.43329865 -0.12509464 -0.27172554 -4.29452229 -4.28942108 -3.05161929 +C -0.50242823 0.39572436 1.09704947 -1.96851432 -1.66515219 2.82784653 +O 0.87347472 -0.21317428 -0.71409506 3.62906981 0.37654346 -0.33114153 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.15625 pbc="F F F" +H -0.29628962 -0.32103932 -1.50281620 0.23064882 -0.25323069 -0.06434637 +H -0.24729978 1.33316052 -0.77163368 0.61548173 -1.61773133 -0.04382075 +H -0.87933195 0.41591176 1.54130971 -1.06127679 -1.20772231 -2.04466438 +H -2.11039352 0.32653284 0.27006689 -3.10523868 1.20878065 -1.07805109 +H -1.22548616 -1.06085610 0.99257886 -0.13058177 -2.50415206 0.73515266 +H 1.35120046 0.16748156 0.78340483 0.62196493 1.40042472 3.50801373 +C -0.09294194 0.21072149 -0.53944302 -5.78188705 2.27475190 1.60610080 +C -1.17567503 -0.08729610 0.54222989 6.80268240 3.03276992 0.51753783 +O 1.16695869 -0.14700343 -0.08480363 1.80820560 -2.33389091 -3.13592219 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3359375 pbc="F F F" +H 0.85842335 1.22324252 -0.64460319 -0.25979060 0.03768244 0.29925495 +H -0.56571144 1.37254965 0.55200738 0.35300237 0.19972602 -0.02387118 +H -1.64957333 0.22926788 -1.49773276 0.78301626 -0.32666755 0.34649789 +H -0.22974102 -1.09378541 -1.14870799 -0.82613623 0.07288581 -0.45874363 +H -1.84406853 -0.55146861 -0.20795874 1.08677518 0.13109624 -0.68387860 +H 0.94222301 -1.13518190 0.39994305 0.72602117 -2.65044761 -1.10502684 +C 0.06361980 0.66513759 -0.06713187 -0.82895958 -4.47140837 0.05643636 +C -0.89972144 -0.28371578 -0.78908390 0.68282962 2.00535154 1.72469437 +O 0.78436536 -0.28923795 0.80321926 -1.71675777 5.00178146 -0.15536326 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.06640625 pbc="F F F" +H 0.42029527 0.22366452 1.44236302 -0.07627222 -0.72581840 -1.49261498 +H -0.24677067 -1.20701206 0.73995024 -0.28650674 -2.43447018 0.27625346 +H -1.98016524 0.12836680 0.95041645 0.72770762 0.50931895 -1.13307583 +H -1.00314903 1.55975533 0.29201344 0.11670978 0.94236100 -0.20511776 +H -1.61402631 0.30245927 -0.88922310 0.17034543 0.00272086 -0.28336781 +H 1.89227045 -0.00039372 -0.26726195 2.42331815 1.33263874 1.82234144 +C 0.06867869 -0.22905464 0.44813383 -1.06912732 3.84194565 1.99797082 +C -1.24597704 0.49773687 0.15119752 1.72528958 -2.27112627 1.40586889 +O 1.04321575 -0.26522294 -0.59281331 -3.73146391 -1.19757068 -2.38825822 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.21875 pbc="F F F" +H 0.57753938 -0.26042020 1.41340101 -0.64805347 -0.25326931 -1.08883142 +H -0.27683425 -1.50087607 0.48117980 -0.34794980 -0.74956006 -0.03595861 +H -1.86274266 0.88068789 1.09261739 0.65917557 -0.40575564 -0.22998738 +H -0.58468473 1.52003384 0.06669663 0.45449135 1.18934309 -0.14728594 +H -1.74729121 0.32289174 -0.61050183 1.52859306 0.53362048 2.20337081 +H 1.48275793 -0.91336626 -0.67675930 -0.87364799 0.66085958 0.19056641 +C 0.06372580 -0.45638248 0.41100752 -1.66942835 2.88513350 1.92746520 +C -1.07560325 0.58837265 0.31051540 0.20576012 -3.64836574 -2.17950964 +O 0.91145670 -0.10226297 -0.65294045 0.69105995 -0.21200576 -0.63982916 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.93359375 pbc="F F F" +H -0.25585398 -1.03632641 1.07314396 -0.00602546 0.65227485 -0.74059534 +H -0.77967870 -1.14611816 -0.56945521 -0.45866188 -0.14486629 -0.39140236 +H -1.97674453 0.80225354 0.71465719 -1.41823292 -0.63842380 0.47093177 +H -0.64576894 1.70500934 1.01874352 -0.12045044 -1.73992109 -1.45139003 +H -0.91359609 1.51285481 -0.62021315 0.34901768 0.80883062 -1.89419138 +H 1.16701567 -0.95816040 -1.11972165 -0.72468984 1.64730954 1.71790838 +C -0.26523197 -0.46226433 0.09997404 2.37466955 1.99572182 0.51496106 +C -0.99919581 0.90011054 0.26352081 4.01873112 -2.08701777 1.82194400 +O 1.16362643 -0.38419241 -0.30419451 -4.01435804 -0.49390745 -0.04816604 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.43359375 pbc="F F F" +H 0.20445351 -1.53505337 -0.12321536 0.12152981 -0.05780309 0.14876838 +H 0.41599274 -0.46118268 -1.46591413 -0.09722543 0.06688397 2.14291406 +H -1.18378043 0.99134552 -1.06359684 -0.27841663 -0.40414321 0.78653657 +H -1.84124374 -0.60614139 -0.80138808 -0.84064227 -0.46831751 -0.15380690 +H -1.68752778 0.50120062 0.62117720 -0.75706512 0.52841461 1.41458583 +H 0.56513238 0.02962640 1.36828303 0.09201632 0.01855948 0.96821296 +C 0.13261892 -0.43456978 -0.32241401 4.21123219 -2.22933817 -2.84094810 +C -1.19489312 0.14205341 -0.29432109 -2.44814014 2.34407163 -2.04795170 +O 1.01957810 0.28754804 0.55525231 -0.00328849 0.20167211 -0.41831091 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.30078125 pbc="F F F" +H -1.15255105 -0.80605322 -0.67457312 -0.01699801 0.39702788 0.08776750 +H -0.72916615 0.96278405 -0.73110938 -3.94857502 15.80963516 -6.15552425 +H -1.26416278 0.60009325 1.75935268 -0.68152279 0.34754509 0.07189643 +H -0.25271109 -0.87838936 1.66185737 -0.18262646 0.62253714 -0.35206580 +H 0.40672261 0.71343213 1.53775632 1.62221813 1.18895364 0.48842490 +H 0.80594969 -0.27244100 -1.75085461 -0.10131255 0.47254282 5.50670815 +C -0.51099074 0.08440843 -0.37623459 5.05514431 -16.49248886 9.38342285 +C -0.42901123 0.13832743 1.18980730 -0.69836885 -2.31262350 -4.30372620 +O 0.84330410 -0.18742503 -0.72429711 -1.04795909 -0.03312838 -4.72690344 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.4453125 pbc="F F F" +H 0.28117040 0.48689410 1.44914973 -0.06247500 -0.56024790 -0.88792497 +H -0.44996205 -0.97132635 1.03857696 -0.84903252 -2.36208034 1.21786904 +H -1.83529460 1.21679926 0.50771284 1.34811735 -1.14512062 -1.91607380 +H -0.59785068 1.20040977 -0.86691761 6.09656191 6.77932692 -7.13394117 +H -1.57004511 -0.22645447 -0.79064667 -0.93762749 -0.87698829 -1.02738452 +H 1.53072619 -1.21630752 0.08712911 -1.54101396 2.04720974 -0.95194823 +C -0.03789052 -0.12904899 0.53733647 -1.99703407 4.72340202 -0.78278095 +C -1.14513528 0.62950736 -0.26427460 -3.64664030 -6.79759693 11.28625298 +O 1.05442691 -0.40665731 -0.29475999 1.58914459 -1.80790436 0.19593233 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12109375 pbc="F F F" +H 0.70759362 -0.22505045 1.36650395 0.73773754 0.01404932 0.62103999 +H -0.32090962 -1.56152749 0.50151855 2.11577463 5.06819630 -0.03649223 +H -1.62646937 0.62286812 1.28691816 -2.12651396 -0.21556149 2.78366828 +H -0.47739837 1.63607633 0.43398061 0.19139290 1.00710154 0.40225673 +H -1.48565733 0.61152148 -0.54880685 0.15342802 0.15665992 1.66988659 +H 0.66572851 0.58987671 -1.31679964 0.88475788 -3.09831762 1.49142790 +C 0.11291688 -0.42155442 0.46595931 -2.75312853 -5.03512430 -1.07667625 +C -0.94537801 0.64604902 0.46316415 1.20742047 -0.62005132 -4.75092411 +O 0.78469825 -0.27406678 -0.80605656 -0.41086885 2.72304821 -1.10418701 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0078125 pbc="F F F" +H 0.36418876 1.50456190 -0.23429354 0.69801915 1.17284644 -0.48469138 +H -0.04207305 0.57852268 1.23642313 -0.07811728 0.23054101 3.23068094 +H -1.40144312 -1.00705230 -0.05008134 -0.29464608 -0.91335642 0.33976120 +H -2.30105805 0.59875572 0.04136978 3.30468154 -1.63269520 -0.83649385 +H -1.27712023 -0.11432985 -1.45005703 -0.26652554 0.52887291 3.22126198 +H 1.36141944 -0.63316274 -0.79066598 -0.34556198 0.35568336 0.05944553 +C 0.12351968 0.52936840 0.19523905 -6.91873789 -2.02211499 -4.37532091 +C -1.30288196 0.03852862 -0.28853747 3.16804242 3.29628086 -1.28018761 +O 1.09293020 -0.48483136 0.14861730 0.73284572 -1.01605773 0.12554418 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.10546875 pbc="F F F" +H 0.94871104 1.01927137 -0.39721227 -0.03215727 -0.00481543 -0.17790416 +H -0.35526747 1.28168476 0.74868745 -0.31471953 0.14119983 0.06932880 +H -1.13887060 0.88277948 -1.56589007 -0.23178501 0.49865645 -0.41777843 +H -0.27646637 -0.59700257 -1.64931500 5.05191946 -5.65474415 -5.70148039 +H -1.73773634 -0.36601809 -0.66943944 -3.16003966 -1.52867603 1.51452947 +H 0.90034258 -0.12765154 1.65699685 0.86318296 2.82581663 4.57660770 +C 0.03339877 0.53794837 0.01346894 6.80802059 0.67517340 7.81188107 +C -0.78692800 -0.01136788 -1.00135088 -5.78724098 3.73900986 -0.03588188 +O 0.67014253 -0.52725697 0.85979623 -3.19718027 -0.69162047 -7.63930416 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.890625 pbc="F F F" +H 0.22916575 1.41569042 0.44614145 0.80009651 2.21600056 0.15221745 +H -1.12284422 0.41232899 0.91093326 -0.46033591 0.10303857 -0.03115574 +H -1.10187125 0.81171310 -1.68894887 -1.53301644 1.99181294 -1.29151857 +H 0.46448976 0.13545559 -1.62410295 -0.24199927 0.00313416 -0.42253014 +H -0.96376854 -0.94121331 -0.97089940 -0.24571967 -0.00258893 -0.46940076 +H 1.39545250 -0.09077843 1.34398985 -4.11316824 -2.22261667 -3.49733591 +C -0.23563977 0.46778148 0.22748408 1.29657769 -1.07319927 6.24481630 +C -0.53416508 0.08521438 -1.12589574 1.15473247 -3.82280350 -3.54934072 +O 0.64708698 -0.52504575 0.77415448 3.34283280 2.80722284 2.86424851 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.078125 pbc="F F F" +H -0.73682725 0.55571479 1.26492059 -0.75647235 1.47332966 3.52371979 +H -1.54332459 -0.12344463 -0.17249043 -0.58698714 0.14689712 0.13824335 +H 1.21174181 0.83667338 -0.54035479 -0.21942726 0.81644994 -0.41997385 +H -0.03730540 1.01513660 -1.73960245 -0.44495788 -0.04035727 -1.82434583 +H -0.02866895 2.23016834 -0.39262196 0.34192979 -3.67410564 -0.88737655 +H 0.58475548 -1.33138335 -0.57564455 -1.99866462 1.25609159 10.56123257 +C -0.57441497 0.16182739 0.30095145 8.40778351 -10.27660084 -3.74500322 +C 0.13210376 1.07962012 -0.67352748 0.13219488 2.92150998 3.94974780 +O 0.36660522 -1.13256133 0.41550365 -4.87539911 7.37678480 -11.29624367 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.14453125 pbc="F F F" +H 0.32139108 -0.95888156 1.21450186 0.48096207 -0.69982970 1.57707274 +H -0.39804986 -1.37739444 -0.41399473 -0.48110554 -0.98531055 -0.52267611 +H -2.00497770 0.14030634 0.84993494 2.22796822 1.14635718 -1.52685690 +H -0.73508245 1.48899257 0.87678057 -1.01044464 -2.08952713 -1.51304257 +H -1.32684398 0.85840696 -0.79243344 -0.13684396 0.06569362 0.20989396 +H 1.63384819 0.32923028 0.09341360 3.36955333 2.10462213 3.97113490 +C -0.09571760 -0.59442294 0.28625640 3.56216335 4.58542061 -4.16246748 +C -1.06952918 0.55295402 0.25207269 -0.90293241 0.30965579 3.27971697 +O 1.03279340 0.00075515 -0.51929623 -7.10931969 -4.43708181 -1.31277573 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.13671875 pbc="F F F" +H -1.23230088 -0.52594817 -0.70793939 0.43392330 -0.27681917 0.15080459 +H 0.41058499 -0.21906830 -1.43216097 -0.87210459 -0.52648318 0.95765209 +H -0.92515790 1.57437003 0.73965973 0.69535482 0.11960447 -0.38940090 +H 0.89952755 1.66259050 0.35145551 -1.01247740 0.22758085 -0.14545923 +H -0.50358069 1.85722530 -0.96413308 0.40919477 0.06252819 1.10209668 +H 1.06998205 -0.60181046 0.69109905 -1.94275594 -2.66810369 -0.05968457 +C -0.19384325 -0.17031370 -0.46934348 0.34866109 7.94677067 -0.30016157 +C -0.12267477 1.35978937 -0.02174776 -0.72309935 -7.02411652 -2.37526464 +O 0.25524592 -1.12910867 0.45194605 2.66330361 2.13903856 1.05941772 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" +H -0.43288380 -0.38977265 -1.45652080 0.21601188 0.36410195 0.40140024 +H -0.03413373 1.24986458 -0.64353704 0.48513955 3.08702946 -0.51504385 +H -1.75877416 -0.89336735 0.80072796 -0.11683016 -0.45648041 -0.09633240 +H -0.59195274 0.05092175 1.63597941 0.04600206 -0.07980724 0.55650342 +H -1.87612832 0.87303221 0.81193322 -0.32311660 0.55354393 -0.08315144 +H 1.30356264 -1.09482408 0.02770553 -0.42858797 -3.71280193 0.99737144 +C -0.15129527 0.21845165 -0.55981994 -3.22836733 -5.76592636 8.59606266 +C -1.18861985 0.04205427 0.73048514 7.18764973 0.74132258 -7.89940166 +O 1.21939266 -0.18279462 -0.20222241 -3.83790112 5.26901770 -1.95740819 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.953125 pbc="F F F" +H 1.13300955 0.46708715 0.76276177 3.36875081 0.22339928 1.14650035 +H -0.69293243 0.74699223 1.08534276 0.30620462 -0.33307630 0.65020758 +H 0.81821704 1.58546543 -1.18012428 2.63934803 1.46659184 -0.95695710 +H -0.41650033 0.35037977 -1.65941322 -0.13111284 -0.38320991 -1.15311217 +H -0.83827835 1.72227383 -0.72785312 -0.93406075 1.02250695 -0.21800539 +H -0.93724251 -1.35253322 0.02550396 2.13660955 0.03228167 0.86670965 +C 0.13193168 0.27056357 0.51267606 -4.44313335 0.24533612 -6.65241146 +C -0.02753328 1.02095842 -0.88691866 -1.19212914 -5.18725681 7.06290531 +O -0.01961037 -1.19137013 0.38764867 -1.75047779 2.91342664 -0.74583626 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0859375 pbc="F F F" +H -1.35410333 0.15580469 -0.56703180 0.00811103 0.09867347 -0.49478555 +H 0.00708233 -0.33904868 -1.52004504 0.63777715 -0.25791880 -1.24229920 +H 1.41723835 1.15369153 0.62089342 -1.59576464 0.17782797 -1.03893507 +H 0.30983561 2.15927219 -0.39181197 -0.13467360 3.63186288 -2.55889082 +H -0.38479862 1.41134012 0.92181057 -0.09674594 0.81441879 0.61434811 +H -0.49144906 -0.97018695 1.16530800 2.92877531 -2.07613325 -5.28551197 +C -0.25569388 0.04113370 -0.51850736 -0.59216559 -3.09195232 2.79960394 +C 0.36085185 1.24940217 0.13458653 2.07206249 -4.08639669 3.49958181 +O -0.04774451 -1.19385588 0.27377376 -3.22737670 4.78961849 3.70688772 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3984375 pbc="F F F" +H 0.39011398 1.42051613 0.08234655 1.74700761 2.88114023 -0.31210047 +H -0.98318678 0.49512902 1.04312587 0.32513756 0.43035060 -0.17955975 +H -1.52198565 0.49669540 -1.60572958 -0.51069283 0.57079518 -0.04524439 +H 0.03796958 -0.06017435 -1.86905956 -0.48247305 0.16916281 0.36805046 +H -1.14365590 -1.06083190 -0.96041214 -0.22249874 0.10380596 -0.17729640 +H 0.76708996 -1.24367571 0.27008238 0.86624801 3.14780545 2.63789606 +C -0.17745320 0.53985602 0.23570947 -0.20385367 -4.70956135 2.18712664 +C -0.71980190 -0.03127981 -1.03826523 0.82683825 -0.99400991 -1.03787172 +O 0.82808119 -0.38488355 0.79396963 -2.34571266 -1.59948945 -3.44100046 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.36328125 pbc="F F F" +H -0.54345185 0.22554527 -1.35897672 0.27367780 -0.11464736 0.55938125 +H 0.95295197 -0.61634153 -0.99714202 -0.52467048 0.48796505 0.35969940 +H 1.09730756 1.11496437 1.13151896 0.21474755 -0.20652087 0.70461178 +H 1.27167261 1.68991268 -0.49499664 0.78202444 0.34556225 -0.63966608 +H -0.29732364 1.92211413 0.31727564 -1.35328293 0.71250671 0.34476453 +H 0.03565761 -1.70729828 0.60264438 -1.75804746 2.34911394 -0.78344810 +C 0.12377619 -0.05006449 -0.49853149 -1.73470998 -2.86586332 1.01280606 +C 0.53937793 1.23905921 0.17655660 -0.10893594 -2.43114233 -0.33771876 +O -0.65644586 -1.05828607 0.29208407 4.20919704 1.72302592 -1.22043014 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1015625 pbc="F F F" +H 0.63984674 -0.33131149 1.36907017 -0.69006675 0.08384509 -0.65734589 +H -0.25640482 -1.52531207 0.54915756 0.11921325 1.50650167 -0.24018037 +H -1.91048372 0.52203596 0.86645591 -2.71634674 -0.31644309 2.52101469 +H -0.58462781 1.48523593 0.19299345 1.30946350 3.00712657 0.17312936 +H -1.59812438 0.46765384 -0.85814345 -0.41286319 -0.10498179 -0.64052260 +H 1.30631530 -0.90080100 -0.93371820 0.73909223 -4.12045097 -1.85178602 +C 0.00054693 -0.40604901 0.44521937 -0.08333965 -1.05094409 0.53301924 +C -1.13115335 0.58338988 0.14340831 2.98106480 -3.45997882 -1.96799719 +O 1.00009620 -0.11542675 -0.51658571 -1.24621761 4.45532513 2.13066864 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.05078125 pbc="F F F" +H -0.59035480 -0.46227011 -1.39894331 -1.82090044 -0.58509314 -1.95459676 +H 1.04726374 -0.05290144 -1.01756608 0.60613590 0.36981946 -0.82124805 +H -1.26603603 1.10462832 0.58475977 -1.52844167 0.06120341 0.35201818 +H 0.33866802 1.19167972 0.97332639 -1.48905516 1.08815193 -2.01913452 +H -0.34073660 2.25507140 -0.43184218 0.05930112 0.33055037 -0.59138584 +H 0.82391965 -1.62235808 0.06344899 0.00468922 0.06026992 0.19888107 +C 0.03563742 -0.10910228 -0.60103053 1.40649641 0.78664613 2.86481142 +C -0.33422971 1.22385943 0.03106388 3.18452525 -1.96158314 2.64158416 +O 0.22328839 -0.98900843 0.50515991 -0.42275080 -0.14996497 -0.67093003 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.33984375 pbc="F F F" +H -0.42185971 -1.50359035 0.40978828 0.31851760 2.54216313 -1.00104833 +H -0.89638102 -0.60491168 -1.03968883 0.13680929 0.07208705 0.19543660 +H -1.89764643 0.52891791 1.09144390 -0.92627048 -0.64205921 0.27870238 +H -0.26843664 1.13384140 1.50121868 1.28098011 0.25310045 0.97066444 +H -1.13991082 1.63496935 0.19748475 0.55708265 -1.07593489 0.24947363 +H 1.07546389 0.26876372 -1.34163451 -0.74024689 0.01438862 0.65550673 +C -0.30515212 -0.46014291 -0.12058745 1.85235023 -2.04119158 -0.04549375 +C -0.87390566 0.65964717 0.72533715 0.21554950 0.90635729 -2.45353532 +O 1.10862029 -0.24171309 -0.50555515 -2.69477201 -0.02891082 1.15029418 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.85546875 pbc="F F F" +H 0.87223446 1.36938703 -0.08310458 0.21294165 -0.18692288 -0.29482007 +H -0.46767053 1.27049434 0.75172168 -0.63352072 0.37070262 0.62064433 +H -1.19380474 0.88373154 -1.57555652 0.38159299 -0.29652685 0.37705088 +H -0.33382708 -0.84121877 -1.65952849 -0.35330760 1.27901518 1.04902744 +H -1.73941040 -0.66551512 -0.74011976 3.11699057 2.13314819 -0.68295389 +H 0.83915734 -0.31826806 1.66721129 0.38840869 2.28035069 4.95986843 +C 0.09188286 0.60271335 0.10050736 -0.97895503 -3.09870625 -1.80931437 +C -0.79588723 -0.00977168 -1.01990509 -0.42605257 -1.60400462 2.93686152 +O 0.65589797 -0.55222410 0.79346746 -1.70809793 -0.87705547 -7.15636349 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.73828125 pbc="F F F" +H 0.15744247 -0.24862756 -1.46509027 1.19651902 1.41037893 4.87759018 +H 1.41951156 0.54787266 -0.33690888 -0.86878395 -0.33016402 0.37524429 +H -1.75096536 0.86881894 -0.33787742 3.51117778 0.57496130 0.83193183 +H -0.56272149 1.74961913 0.82150006 0.42185330 -0.51098186 0.36642045 +H -0.51855350 1.93730032 -0.90009016 0.48865896 0.70174372 -0.99785042 +H 0.06108690 -1.94015002 -0.04299810 -0.04258052 2.27857161 0.21645093 +C 0.38565862 0.08835367 -0.34745836 0.20156866 -4.60697222 -4.59288263 +C -0.62123573 1.17026114 -0.13897164 -4.70189142 -1.82366204 0.41661480 +O 0.25201762 -1.12856317 0.50763065 -0.20652191 2.30612445 -1.49351978 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.9609375 pbc="F F F" +H -0.63854945 -1.45022774 0.00411815 0.39582497 1.28484392 -0.43410540 +H -1.03935301 -0.01623638 -1.14652491 0.99221861 -0.88119948 1.09546268 +H -1.83337748 0.59750783 1.15624082 0.44364837 -0.04264010 0.14625768 +H 0.06119363 0.35656169 1.70195675 0.09059322 -0.02236544 0.53161216 +H -0.55321401 1.67721236 0.61080897 -0.62394655 -2.99687338 1.48814893 +H 1.04940701 0.26472124 -1.36000192 -0.21291310 2.72949791 -3.76951647 +C -0.39517143 -0.36875522 -0.27953342 -0.48363268 4.40404940 4.66249704 +C -0.72773379 0.56895757 0.96541160 2.19995236 -1.33160114 -8.45267677 +O 1.02899039 -0.24044476 -0.57578099 -2.80174518 -3.14371157 4.73232079 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.76171875 pbc="F F F" +H -0.32874241 -1.31270301 0.58070070 -1.59186518 -2.47822475 1.97026587 +H 0.95377868 -0.90132409 -0.76256764 -2.77123499 0.75095874 2.29716611 +H -0.40323991 0.86868268 -1.40547466 1.01951528 2.21852160 -1.27244174 +H -1.16507232 -0.72983819 -1.68422258 -0.13484350 -0.30922148 -0.28893203 +H -1.84694529 0.33190197 -0.39439589 0.32904440 -0.01509073 -0.01278460 +H 1.34140158 -0.05791176 1.37570333 -3.22525978 2.59682655 -2.51014018 +C 0.10011178 -0.55892438 -0.02060825 9.18307495 2.84650087 0.50486702 +C -0.87370712 0.03547077 -0.92285269 -3.67393327 -0.02560538 -0.43483543 +O 0.67194694 0.50633311 0.85253620 0.86550272 -5.58466530 -0.25316477 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.66015625 pbc="F F F" +H -0.51690483 -1.25939190 -0.53308767 -0.31559825 -0.24671845 -0.12878098 +H -0.74036843 0.38447040 -1.27304351 -1.64133692 2.03232360 -2.92826629 +H -2.01462626 0.23626383 1.01287222 -2.32722425 0.04732371 -0.08966882 +H -0.58935457 -0.38203052 1.69411087 1.85668755 -3.01873326 3.97378635 +H -0.55064023 1.18992579 1.11848211 0.12127073 0.82177156 0.23587503 +H 1.40361905 0.02463999 -1.32756329 -1.15436471 0.03534619 2.79711437 +C -0.35714820 -0.16089480 -0.46433634 8.48077774 -1.76573336 3.18712997 +C -0.93782318 0.17814203 0.88675743 0.89914191 2.55320120 -4.37836933 +O 1.16158581 -0.02525599 -0.36069080 -5.91935349 -0.45878062 -2.66881943 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.4375 pbc="F F F" +H 1.20766413 0.89737993 -0.14991932 1.45298898 0.56589395 -0.40172237 +H -0.04465484 0.91170788 1.20029640 0.15962586 0.35123074 0.88803053 +H -0.93602240 1.59714150 -1.10856366 -0.06988104 0.86173248 -0.44502810 +H -0.88484991 -0.27107394 -1.35925460 -0.23723793 -0.77589953 -1.35007274 +H -1.86188340 0.36432272 -0.19276935 -2.70857453 -0.29681087 1.17860389 +H -0.06826169 -1.52352893 0.49256909 -2.96028709 -2.23213291 0.43363887 +C 0.28306741 0.48177159 0.24196932 -2.38325572 -1.73922396 -0.75780898 +C -0.93113267 0.57435894 -0.67385012 3.60897326 -0.01838103 0.79932958 +O 0.64947921 -0.91741049 0.39462146 3.13764811 3.28359056 -0.34497064 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0390625 pbc="F F F" +H 0.32973212 -0.92617190 1.18425643 -0.22172552 0.24305002 -0.98156595 +H -0.46674961 -1.52154481 -0.22528309 0.16440466 0.23070794 -0.16754186 +H -1.99777329 0.36327013 1.04063463 0.29628441 -0.06423787 -0.30956173 +H -0.78749686 1.45541739 0.70014036 0.95174861 2.55004144 1.19085145 +H -1.39494574 0.91834468 -0.67171758 -0.88842326 1.10450685 -3.50960875 +H 1.66523814 0.34186879 0.10057928 3.78147459 2.81283045 4.85632515 +C -0.04593383 -0.56514823 0.19050504 -3.16607499 3.39919281 1.66544294 +C -1.17151499 0.55454588 0.28905070 4.02635813 -7.14061975 2.13317537 +O 1.08094478 -0.03189909 -0.49410048 -4.94404697 -3.13547158 -4.87751722 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5234375 pbc="F F F" +H 0.08084915 -1.47936654 -0.20012264 0.30177844 -2.47526574 0.59035784 +H 0.58214575 -0.19537333 -1.40734434 -0.23803379 -0.82618058 2.00468278 +H -1.17784607 1.13631725 -0.65841556 -1.06816673 0.70424235 -0.29646757 +H -1.84044647 -0.59426141 -1.07445276 -1.41020727 -0.99594790 -1.16725659 +H -1.63969684 -0.03432003 0.55309409 -3.40972662 -0.64873278 7.23550129 +H 0.76678497 1.13557112 0.55223483 -1.26017594 6.54225540 -0.46169662 +C 0.16165790 -0.42100567 -0.34422484 1.35384572 5.40035534 -0.08711419 +C -1.27553582 0.05281625 -0.39843875 7.01156473 0.84349614 -5.36324787 +O 1.03949511 0.27828437 0.69831759 -1.28087831 -8.54422283 -2.45475841 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0390625 pbc="F F F" +H 0.60349935 -1.14049315 -0.97059363 -0.02689508 -0.78189063 -0.73125124 +H 1.43228078 -0.40233195 0.44204846 -0.85050756 -0.59769326 -1.01801181 +H -0.23021173 1.41539431 0.41400194 1.01487458 0.90893745 -3.63160944 +H 1.13421404 1.54805589 -1.04264522 -0.36484256 0.05503583 -0.20802099 +H -0.51848692 1.11915457 -1.41695857 -1.81030309 0.26419437 -2.41613245 +H -0.51820606 -0.09013560 1.42095399 -0.46177560 0.15119119 2.05596328 +C 0.46824777 -0.37850595 -0.17650671 2.00181365 3.67433667 0.06896758 +C 0.18638143 1.06636775 -0.62167025 1.46981049 -1.98068845 6.42875862 +O -0.61138242 -0.67079437 0.67183852 -0.97217458 -1.69342315 -0.54866374 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.0546875 pbc="F F F" +H -1.04779077 -0.54559326 -0.96381927 0.30336046 0.76390052 0.60003775 +H -0.64160228 1.22134340 -0.63544488 -0.33383006 1.91159129 -0.60474098 +H -1.52218628 0.54375774 1.51258910 -1.65253901 0.57191491 0.20039812 +H -0.42722189 -0.86763215 1.61636066 0.33808205 -2.04276037 0.56664443 +H 0.18993291 0.82533658 1.73002768 -1.08816171 -1.25191438 -0.86968517 +H 0.96421403 -0.59166032 -1.65920115 -1.01805997 -0.37403089 -1.13855124 +C -0.47375873 0.21148290 -0.36846256 7.15911245 -6.00284386 5.02237606 +C -0.57726407 0.12296065 1.23161769 3.39426613 2.88852668 -8.30619240 +O 0.94546700 -0.28804919 -0.74879789 -7.10223055 3.53561640 4.52971268 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.96875 pbc="F F F" +H -1.17828298 -0.24002738 -0.85245150 -1.22030711 -0.45111778 -0.88025123 +H -0.23432235 1.40270519 -0.66432321 -0.44701293 -0.33467898 0.05090793 +H -1.32726085 0.35122100 1.75023186 -3.86472034 1.86988175 2.91531920 +H -0.61249930 -1.07151592 1.12984204 -0.68883115 -3.69295359 0.64590859 +H 0.40239686 0.35283324 1.45649898 1.81043804 0.99354053 2.06101584 +H 1.52721858 -0.22704925 -0.20038374 4.91233301 0.25340176 3.41296911 +C -0.40777805 0.32252824 -0.31305206 1.91102242 1.17630923 -1.83757663 +C -0.55228537 -0.01257047 1.12590981 2.42157245 0.28480378 -2.07462597 +O 0.81028563 -0.26857257 -0.77522928 -4.83449411 -0.09918676 -4.29366684 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.65234375 pbc="F F F" +H 0.18483315 -0.79998571 1.37581789 -0.39822218 1.08146787 -2.83374310 +H -0.28008831 -1.45758688 -0.23968510 0.75024533 2.96439981 1.59107828 +H -1.97765076 -0.01073992 0.70319116 -4.01006794 -2.95769000 2.18690228 +H -1.10855246 1.39996040 0.95666695 0.42845139 0.79428029 0.47125351 +H -1.37644839 0.91102350 -0.81592375 0.11907051 -0.15141472 0.83280993 +H 1.47580159 -0.82991260 -0.94802541 -1.03213918 0.99808466 0.61827123 +C -0.02186530 -0.45663059 0.27594018 -3.15076494 -0.85475063 0.54806638 +C -1.23347747 0.55569202 0.26462618 8.63204670 -1.35420823 -4.10072279 +O 1.13648796 -0.02486450 -0.47081870 -1.33861995 -0.52016890 0.68608439 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0703125 pbc="F F F" +H 0.65778464 0.75044930 1.08283556 0.46164969 0.17865425 -0.00316173 +H 0.26095733 -1.09295344 0.89084709 0.12499861 0.86176032 -0.25919849 +H -1.66381395 0.40649387 1.36441898 -0.76809937 0.00084209 1.85685492 +H -1.38104343 1.36172736 -0.03647131 0.09426995 -0.18941379 -0.25055867 +H -1.85591197 -0.33235022 -0.22644038 -2.15586448 -2.65686774 -2.52347755 +H 1.39557076 -1.02558887 -0.66863447 0.69324595 -2.25864792 0.52811491 +C 0.23451114 -0.05579605 0.46108580 -2.86630344 -0.80193067 0.71679842 +C -1.26955342 0.31101525 0.36781678 6.37158966 1.89263868 0.29995230 +O 0.93988395 -0.19595668 -0.77386427 -1.95548642 2.97296429 -0.36532405 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0078125 pbc="F F F" +H -0.45993605 0.53402156 1.21825111 0.28310439 1.23344779 3.06650901 +H -1.48280597 -0.18809392 0.15114829 -1.74966311 -0.46714967 -0.43806064 +H 1.17337739 1.41153395 -0.40397170 -0.16290891 -0.44109541 0.08088927 +H 0.20648339 0.70667797 -1.64687109 0.14787111 -1.22278595 -2.38454962 +H -0.42854416 2.13993597 -0.62661880 1.16291678 -2.83438158 0.02301653 +H -0.00176250 -1.78479004 -0.28631827 1.54206097 4.32109642 3.38612556 +C -0.44073403 0.09398310 0.25249502 -2.90236282 -1.25034559 0.18852389 +C 0.12501083 1.09463346 -0.65155941 0.98738939 6.73128557 -0.60802674 +O 0.29951957 -1.06999636 0.40002015 0.69159216 -6.07007170 -3.31442761 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.32421875 pbc="F F F" +H 0.22230434 1.63279831 -0.15974204 -0.12750256 -0.89961928 0.09941439 +H 0.86136681 0.38653415 1.08504486 -0.32314777 0.46553546 -1.13066590 +H -1.60799217 0.41602620 1.42846072 -1.86815464 2.04107714 2.43814564 +H -1.78430521 -0.32706434 -0.07518617 -1.20333910 -0.23387209 -1.32516253 +H -0.65434641 -1.00368667 1.13886285 -0.06888545 -0.83748603 0.46746027 +H 0.38516769 -0.45708898 -1.65801251 -0.43600795 0.48524639 0.73129821 +C 0.20396215 0.52268147 0.16557202 2.31325150 3.26304221 1.29975533 +C -1.03339171 -0.08745732 0.68276143 0.41415727 -2.68134928 -0.91728121 +O 0.78498602 -0.36760870 -0.74768281 1.29962850 -1.60257435 -1.66296411 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.91796875 pbc="F F F" +H -0.66839451 -1.32526028 0.31144014 0.15193719 -0.82945716 0.23972219 +H -0.87718171 -0.32777312 -1.10691547 -0.14295396 -0.29183221 -0.94501132 +H -1.87231135 0.42121702 0.67584252 -1.12161219 0.17131621 0.44885156 +H -0.29697803 0.74370432 1.62179232 0.05892810 0.09043226 0.45510542 +H -0.70437342 1.78936481 0.17239648 -0.28927618 -1.65971327 0.89586645 +H 1.27734375 0.53644168 -0.36421263 1.43754435 1.88363540 -0.15300480 +C -0.33511743 -0.35450369 -0.14110857 0.41156346 -6.55518341 -4.45124674 +C -0.79963523 0.70824522 0.61686915 -2.18129969 8.91062737 3.92953038 +O 1.04972804 -0.38141939 -0.43970183 1.67516923 -1.71982539 -0.41981339 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.328125 pbc="F F F" +H 0.94936466 -0.07328943 -1.28688645 -0.29190832 -0.44440180 0.56406748 +H 1.27900732 0.62100685 0.46435162 -3.04333735 -2.83480597 -3.38385439 +H -1.30689466 0.81313694 -1.10847020 -1.15888000 -0.59258676 -2.21404290 +H -1.54448974 0.86908054 0.44518307 -0.76164287 0.02426345 0.66577208 +H -0.50368422 2.06107283 -0.11290810 2.00002337 8.05367088 1.10243702 +H -0.39195374 -1.00987840 1.22345853 5.16234207 -0.88095051 -6.16619968 +C 0.49536812 0.06768304 -0.25883231 2.69295597 10.74310017 0.25865132 +C -0.71967560 1.07480729 -0.25068209 1.74560690 -9.74421406 0.21112879 +O 0.26399750 -1.06446505 0.40613246 -6.34515953 -4.32407475 8.96203995 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.3671875 pbc="F F F" +H -0.35171014 -1.23860943 0.78162998 -0.34599686 0.90247881 -1.08407092 +H -0.89992207 -1.02311003 -0.84587514 -0.75181139 -0.35223573 -0.81497425 +H -1.89754415 0.72374153 0.53332204 -6.32269096 -0.63183802 0.10330909 +H -0.46503380 0.94976103 1.47013557 1.94075799 0.75268531 4.70193052 +H -0.61124974 1.68462539 -0.21108913 -0.14702645 -0.06105554 0.28656751 +H 1.38375020 -1.13156581 -0.80640858 -0.89908111 1.67307878 0.78403521 +C -0.37693313 -0.48054373 -0.06296617 8.65871620 1.56642473 1.04052973 +C -0.87112123 0.83819431 0.51595408 5.13923883 -1.52878785 -6.01003075 +O 1.11587191 -0.26636687 -0.39812335 -7.27210665 -2.32075071 0.99270433 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.109375 pbc="F F F" +H -1.20407844 -0.20290366 -0.79603624 -0.88107193 -0.53695261 -0.08766225 +H 0.43397889 -0.27202615 -1.43540001 -0.38182342 -0.11415538 0.82996035 +H -0.92860657 1.46455991 0.79329157 1.53834748 -0.14228991 -1.18803132 +H 0.84844530 1.80163693 0.52674693 -2.09612823 -1.18135643 -1.17328632 +H -0.33209759 1.90583551 -0.96052092 0.35358939 -0.27702147 0.81538171 +H 1.11719620 -1.41403484 0.26118848 0.99730670 0.44081426 -0.49156436 +C -0.16735581 -0.13545600 -0.49191698 1.96320963 6.09871101 1.38223517 +C -0.10821734 1.37290263 -0.00393845 0.29946321 -5.54092598 -0.09659338 +O 0.21091472 -1.13587058 0.47371089 -1.79289293 1.25317729 0.00956017 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.703125 pbc="F F F" +H -0.32362112 -0.14867784 -1.44442940 -0.33462277 -1.32324696 -2.73919392 +H -0.20780151 1.30655897 -0.52683109 0.22887538 2.71889949 -0.24305210 +H -1.20843923 0.61122775 1.49191213 0.11866207 -1.51254499 -1.87632585 +H -2.21425056 0.04831469 -0.02989157 0.92546540 -0.17120218 0.46127298 +H -1.14750361 -1.07564795 0.83200109 0.57214344 -3.52465606 1.03502119 +H 1.88812280 0.45175087 -0.12007371 1.93090594 3.70970631 -0.29691374 +C -0.13024573 0.24891722 -0.48168883 2.05005836 -2.34174514 5.28665066 +C -1.23677599 -0.06797044 0.53608209 1.25410843 5.62917900 -1.20837295 +O 1.22860217 -0.21112122 -0.05360185 -6.74559593 -3.18439007 -0.41908655 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" +H -0.26223934 -1.16456175 0.96429271 0.34326613 -0.17421992 -0.94088864 +H 0.67303199 -1.25327516 -0.57727122 1.60440862 -1.75459778 -1.64386237 +H -0.55284941 0.87162542 -1.43118596 -1.16415131 -1.59763277 0.10006207 +H -1.87018061 -0.53204900 -1.19269252 -1.32366085 -1.28065753 -0.90196645 +H -1.49502802 0.57640511 0.12523855 -0.34152177 -1.37464535 -3.03257656 +H 0.35906333 1.30071318 0.69329977 5.81733894 -6.13464165 0.53042138 +C 0.05259300 -0.61427349 0.01767353 1.79704845 5.33939266 5.20409727 +C -1.03021741 0.03379804 -0.78466767 1.62771976 4.53673029 3.31545377 +O 0.93216962 0.44833827 0.66513222 -8.36044693 2.44027209 -2.63074040 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.13671875 pbc="F F F" +H -0.70867413 -1.40105057 0.36126965 -0.08674045 0.24897774 0.02548956 +H -0.84443343 -0.21691877 -1.13109469 -0.61323637 -0.46978158 -0.52869648 +H -1.45680499 0.82080781 1.38907349 -2.40931845 -0.24539703 2.86087370 +H 0.09715190 1.30590200 0.98460507 1.52369380 1.09578264 1.15300000 +H -1.08668125 1.54583621 -0.20493662 -0.64069510 1.12647927 -0.66674984 +H 1.07107162 -0.70961398 -1.22858274 0.18246531 0.02112797 -0.55255526 +C -0.40353262 -0.43389323 -0.15351300 4.41320133 -0.94160044 -0.83647740 +C -0.77760088 0.81788599 0.56113285 1.31525838 -0.38813618 -2.52476239 +O 1.07109416 -0.37308744 -0.31672978 -3.68462801 -0.44745252 1.06987882 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.61328125 pbc="F F F" +H 0.01817897 -1.49328494 -0.05659591 1.31832564 5.78321314 -1.25073791 +H 0.65538251 -0.36167884 -1.32732689 0.51025486 0.30355155 -0.17539853 +H -1.43782163 1.20853281 -0.59925377 0.01098256 0.85509688 -0.10769787 +H -1.65486801 -0.39125618 -1.16463470 -2.52331448 -2.64655519 -4.28220701 +H -1.65917587 -0.14666268 0.55294853 -1.09526742 -0.35038629 2.00770712 +H 1.07995844 1.14972806 0.49569935 -0.63392192 -4.36678076 0.51095051 +C 0.18310152 -0.32337916 -0.32020968 -0.67599773 -10.85238361 -3.70472956 +C -1.20426893 0.12925155 -0.38454741 -1.10963690 4.23091841 2.60938501 +O 0.95541656 0.14781761 0.66130334 4.19857502 7.04332542 4.39272833 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.4453125 pbc="F F F" +H -0.04255421 1.56668818 0.01788702 1.96087813 -6.13385534 1.05780840 +H 1.05471754 0.56116134 1.04669380 -0.62745208 -0.50843620 -0.86614186 +H -1.55880034 0.81087196 1.29496253 -0.27918553 0.12127799 0.28446111 +H -1.58161366 -0.47022325 0.01190296 -3.53026342 -2.28281021 -5.16538954 +H -0.97167671 -1.04636991 1.19406116 0.83299613 -4.87005043 2.31766510 +H 1.59856522 -0.06954515 -1.16356325 0.65012825 0.56138897 0.59423870 +C 0.26468632 0.40615723 0.24422495 -0.84504324 6.57488251 -1.39747334 +C -1.05550230 -0.07565805 0.80595040 4.17695141 6.69130898 1.58763015 +O 0.68818450 -0.33341008 -0.93968254 -2.33900976 -0.15370603 1.58720148 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.77734375 pbc="F F F" +H 0.47758278 0.61857837 -1.24618781 0.84401238 0.13804001 -1.11557376 +H 0.01664029 1.54355824 0.11271945 0.15176901 1.94264615 0.99325597 +H -1.22543061 -1.25839901 -0.46621364 -0.24719433 1.76066315 0.14843258 +H -1.85391831 0.01138291 0.59865588 0.20151384 -0.20440799 -0.39408511 +H -1.65393519 0.58810729 -1.13144588 -0.34259823 -0.37088668 0.03186859 +H 1.94995213 -0.19628181 0.31692055 -4.29604435 -0.57221508 0.50305915 +C 0.17142476 0.53506911 -0.21118893 -5.61725998 -5.48771858 0.00747965 +C -1.27537262 -0.10714728 -0.35671574 6.75564194 1.19132185 1.07500577 +O 0.97287863 -0.40366989 0.54070151 2.55015945 1.60255742 -1.24944282 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.234375 pbc="F F F" +H 0.24758257 -0.92822391 1.25464034 -0.13157859 0.80509210 -1.51995420 +H -0.41986144 -1.27777207 -0.36595082 0.04902595 -0.59455454 -0.57753420 +H -2.00712609 -0.12329668 0.72539151 0.06161833 0.24692698 0.02748534 +H -1.08242631 1.33706737 1.05063272 0.73829961 2.59156752 2.01648211 +H -1.53627825 0.83996123 -0.60546941 -0.55756468 1.01076889 -2.53697348 +H 1.62701762 0.67643887 -0.27870485 0.40092528 2.15002441 1.42836368 +C -0.03179303 -0.46380234 0.23690787 -0.00385725 0.76929712 2.08771014 +C -1.18846011 0.53466594 0.35732582 1.79017401 -4.62380457 -0.00784037 +O 1.11575234 -0.08631387 -0.55826092 -2.34704256 -2.35531783 -0.91773903 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.01953125 pbc="F F F" +H -1.13143122 -0.78159052 -0.66933954 0.20773849 0.97767550 -0.03157318 +H -0.82435703 1.13563550 -0.75330025 0.21319059 -0.97163713 0.28435504 +H -1.40075326 0.32629916 1.67528307 -0.66220385 0.22516488 0.64602429 +H -0.08917021 -0.89786512 1.36175716 0.06765004 -0.32196021 1.08073592 +H 0.34244251 0.81305259 1.59958088 1.43228900 1.44080663 1.03280258 +H 0.64574999 -0.75087041 -1.44186890 -1.01764417 -3.73899269 -4.20920563 +C -0.50973302 0.09957718 -0.36074263 1.27019858 0.13422419 4.38968849 +C -0.40550807 0.14484778 1.20704710 -1.16821885 -1.95042884 -7.44729519 +O 0.84182662 -0.17379744 -0.74695879 -0.34299958 4.20514774 4.25446701 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.25390625 pbc="F F F" +H -0.55503523 1.25074482 0.77258784 -0.03775726 1.87482965 0.90983343 +H -0.91845751 -0.37536076 1.12805080 -0.10229540 -0.35906106 0.79299533 +H -1.86949515 0.47977856 -1.07794178 -0.83280814 0.30442566 -0.17437996 +H -0.14065497 0.50648063 -1.64202893 -0.27683699 0.31805405 -0.78081477 +H -0.74248308 -1.05442584 -1.22555923 -0.65541917 1.17014492 -0.02045618 +H 1.43908560 -0.08066454 -0.28048787 3.50929093 1.43606687 -5.70303249 +C -0.29593113 0.24552613 0.44090691 -1.07989585 -1.27692616 -1.73076034 +C -0.85715353 0.04417224 -0.93890971 1.82756019 -1.90454996 0.45604217 +O 1.04113448 -0.26334199 0.52034479 -2.35183859 -1.56298339 6.25057268 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.30859375 pbc="F F F" +H 0.79839706 -0.02013980 -1.30097580 0.39782780 -0.25025293 -0.42615962 +H 1.48666537 0.69434744 0.21900433 -0.25372174 -0.40071028 -0.34660292 +H -1.59543419 0.39793083 -0.68294728 1.40953648 1.36813927 0.44532764 +H -1.03883982 1.26253366 0.80856633 0.26629150 -0.00953603 -1.91166008 +H -0.60612065 2.04841876 -0.59915233 0.26082724 0.90264964 -0.48447853 +H -0.38577902 -0.88672221 1.20657825 3.30420494 -1.96454740 -4.06283045 +C 0.58048350 0.17473058 -0.23576914 -3.82202053 -0.26382419 1.80644369 +C -0.71361017 1.00579262 -0.25916940 0.51261008 -3.54558325 1.93465745 +O 0.18436360 -1.10657597 0.39353073 -2.07555509 4.16366482 3.04530263 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.80859375 pbc="F F F" +H 0.49078825 -0.96791571 -1.04088557 -0.27883071 0.30145556 0.60901845 +H 1.41182303 -0.49462011 0.26541150 2.30467248 -0.49109417 1.09743559 +H 0.39722344 1.70316470 0.22821823 -0.18619740 -0.55486166 -1.82667446 +H 0.95162618 1.41694629 -1.43920684 1.61844683 0.57630187 -1.68581569 +H -0.74853361 1.10384762 -1.00942445 -5.09362316 0.36182010 -1.87332404 +H -0.56867528 -0.21833080 1.64278841 -0.77948713 -5.32864285 -9.45383263 +C 0.43259934 -0.29110345 -0.12292280 -0.49187511 -3.33009195 -1.40407348 +C 0.24392404 1.04656553 -0.70769185 2.79070377 3.20686960 4.61140966 +O -0.62978148 -0.72742885 0.70878321 0.11619085 5.25824308 9.92585564 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2265625 pbc="F F F" +H 0.49859813 -0.45932370 -1.37894857 -0.26185790 -0.42544913 1.34216928 +H 0.94271082 -1.17711627 0.34546798 -0.67630053 0.23224753 -0.48433974 +H -0.11299770 1.78658581 0.41510767 2.49239707 -1.62997985 -0.51747495 +H 1.23514032 1.04052997 1.23432934 -0.43283316 -0.02520110 -1.22862220 +H 1.42268026 1.39157152 -0.57422441 1.02308559 0.59458131 -1.05787373 +H -1.55034566 0.18404335 -0.14999197 1.94750130 -4.03064537 0.83377850 +C 0.34961507 -0.41842833 -0.24944805 4.73353386 5.94180584 0.15934987 +C 0.76223862 1.04357386 0.19777521 -4.50369024 -4.13447666 1.37083197 +O -0.98817855 -0.64366174 0.04561086 -4.32183647 3.47711706 -0.41781884 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.22265625 pbc="F F F" +H 0.10798294 -1.01824415 0.95314550 1.58590889 -2.82744241 4.22633076 +H -0.78625536 -1.09558618 -0.56296903 -0.41572154 -0.64556271 -0.60040331 +H -1.49128830 1.32317746 -0.32791734 1.70237970 -1.83282948 3.01587963 +H -1.68614542 0.54831725 1.29786742 -1.83822441 -0.81134003 2.06805062 +H -0.24186487 1.54005516 0.84554434 0.98662686 1.40300965 0.85085249 +H 1.28511345 0.61904734 -0.52745336 -0.20436639 -3.05314398 -0.57998919 +C -0.18310437 -0.46986958 0.12398291 -1.95637727 2.32569313 -3.15535569 +C -0.93692654 0.76202345 0.56465316 -0.86256814 1.95171595 -5.99787378 +O 1.01792240 -0.34016716 -0.62268233 1.00234258 3.48989916 0.17250822 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.671875 pbc="F F F" +H 1.26452911 0.98846841 0.02272929 0.54524171 0.65531015 -0.32659805 +H -0.13996787 0.79607749 1.16535187 -1.59285319 1.85305917 3.59896064 +H -1.64944255 1.06161404 -0.33201370 -2.27696419 1.57764697 1.14595914 +H -0.66181016 0.91604763 -1.78647995 0.57377249 1.11221611 -2.15197968 +H -0.95764571 -0.53006238 -0.98011541 -0.33906704 2.66104269 -0.19308016 +H 0.94508404 -1.07166362 1.29742265 -3.00032043 0.83990836 -5.24356079 +C 0.29393744 0.48785290 0.26384723 3.20800853 -4.35001278 -0.90755689 +C -0.78373873 0.58673030 -0.74870378 -0.45240927 -5.41004944 -1.14027178 +O 0.44318128 -0.94288814 0.40260509 3.33459139 1.06087863 5.21812773 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.70703125 pbc="F F F" +H -0.11736089 -1.28249347 0.80036253 -0.43875909 1.24276376 -1.88980365 +H -0.80614871 -0.94471705 -0.91126347 0.42013249 0.17285103 0.45474094 +H -1.91107130 0.64318830 1.15354264 0.09914042 -0.05379742 0.04727210 +H -0.16054371 1.20034182 0.99554086 2.54487324 2.19519901 2.23588538 +H -1.20811892 1.53955460 -0.34999198 0.22210938 -1.39380240 1.85130775 +H 1.66420519 -0.16061258 0.29807547 -0.11199948 0.05311577 -0.27831653 +C -0.24444062 -0.51800913 -0.04047547 -2.04348731 5.43628883 3.86542201 +C -1.00481844 0.80721277 0.53364462 2.00399542 -7.40706635 -7.30424690 +O 1.09770846 -0.27989888 -0.49535254 -2.69600487 -0.24555209 1.01773906 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.23046875 pbc="F F F" +H 0.21366085 1.44388795 0.41498259 0.11938693 -0.57441801 0.62112093 +H 0.07758629 0.00686390 1.51170611 0.15588018 -0.59180814 1.77716398 +H -1.27693391 0.77519697 -1.10269487 -0.84958154 0.49380428 -1.14881372 +H -1.20351803 -0.94012135 -0.87156069 -0.33968666 -2.94864845 -1.49507821 +H -2.14968514 0.32962009 0.24361902 -0.81001091 -0.21495093 0.28653467 +H 1.08192790 -0.05283832 -0.94962567 0.74558175 0.52210236 -3.15679598 +C -0.00527526 0.33689037 0.48572493 -1.64716995 -0.20910051 -4.28186369 +C -1.26545668 -0.01500013 -0.34953946 4.15151119 3.48617721 3.97624826 +O 1.15905631 -0.34017873 -0.05475994 -1.52591133 0.03684251 3.42148352 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.04296875 pbc="F F F" +H 1.19939137 0.60612690 -0.44378665 1.64440310 0.15009253 -0.58325493 +H 0.23565488 1.17764926 0.96966571 0.14550847 -0.84088719 -0.68458325 +H -0.84007525 -0.32318664 -1.43967485 -0.22219755 2.18903852 0.69838703 +H -1.81212831 0.65231854 -0.45649090 -1.03189957 0.16015404 0.51586318 +H -0.62627298 1.60020828 -1.50102794 -0.02023509 -0.61056089 0.58308417 +H -0.19387662 -1.46234047 0.43898192 -7.10657120 -5.05808544 -2.82539272 +C 0.30580345 0.40327165 0.12150545 -0.74619508 -0.26243681 2.54512691 +C -0.78684801 0.66535860 -0.85759151 0.58102101 -2.62656116 -2.23571038 +O 0.48940384 -0.94410771 0.70581114 6.75616598 6.89924622 1.98647952 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.33203125 pbc="F F F" +H -0.12780376 -0.69073582 1.39290583 0.05293081 0.33650038 -1.74817836 +H -0.70513570 -1.30181491 -0.31139439 1.08207512 1.42051065 1.27780187 +H -2.00693536 0.72762829 0.55261672 -1.29028916 -0.16122265 0.50699961 +H -0.70010930 1.74593604 0.67472708 0.59838378 1.04658127 0.64845121 +H -0.97455752 1.15204120 -0.96356696 -0.22869092 0.39049181 -0.02860144 +H 0.97884309 -0.25026563 -1.19869602 -0.76074791 0.78796327 -4.21100235 +C -0.20273270 -0.44872296 0.26294968 -2.04621124 1.30193686 -0.40584463 +C -1.02024996 0.86822689 0.11276854 3.63048553 -4.74153900 -1.10930407 +O 1.14077103 -0.40212861 -0.29128560 -1.03793550 -0.38122222 5.06967783 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.19921875 pbc="F F F" +H -0.20290910 0.38645238 -1.46244097 0.04572506 0.18957579 1.47605252 +H -0.03362699 1.54086936 -0.06965285 0.14907159 0.54338634 0.32627112 +H -0.96741033 -0.31641316 1.59644186 -0.65600622 0.35559714 -4.08748722 +H -2.27625704 0.03668657 0.34594560 -0.11910817 0.34569791 -0.39122698 +H -1.28713083 -1.29729915 0.11967940 0.09699652 -0.31650338 -0.25323859 +H 1.58047342 -0.47358945 -0.90046757 -1.46599507 0.46606374 1.12878597 +C -0.06559603 0.47780716 -0.33780286 -3.52468157 -1.91035879 -0.93345249 +C -1.20672858 -0.24624898 0.43431422 4.25555420 1.00081789 2.86499047 +O 1.15583563 -0.16615722 -0.04911015 1.21844399 -0.67427659 -0.13069451 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1328125 pbc="F F F" +H 0.91244197 0.99991053 0.73176575 -0.90886593 -0.68109053 -0.52765042 +H -0.77515584 0.62214071 1.07571030 -1.32818854 0.43048784 0.94024587 +H -0.34027782 1.91347194 -1.14984214 0.19118753 -2.10524988 0.37700504 +H 0.35712811 0.19129249 -1.81404722 -0.88264424 0.61930293 1.29170060 +H -1.36053073 0.45254761 -1.27932668 0.71898687 -0.07376246 0.25968307 +H 0.15409358 -1.16634929 1.53224921 0.13149694 0.64523768 -2.85857010 +C 0.01255054 0.37770012 0.38719812 2.48669386 -0.16489580 -0.16680545 +C -0.30041802 0.75103939 -1.04467988 0.21016121 0.39074785 -0.71928513 +O 0.28233239 -1.03725147 0.55048817 -0.61882788 0.93922234 1.40367651 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.91015625 pbc="F F F" +H 0.96516812 -0.33228186 -1.28895855 0.04517290 -0.11107188 -0.57891893 +H 1.16606653 0.74165446 0.10405645 1.39041996 0.75830293 0.40107018 +H -0.59194696 1.60894394 -1.22245324 0.58033174 3.27650833 -5.11304569 +H -1.67219210 0.48192069 -0.23891138 -0.38901985 -0.09238523 -0.24411327 +H -0.71586919 1.70119441 0.53590089 -0.17844141 -0.49999690 -0.92203671 +H 0.85357594 -1.64271033 0.49529442 -0.44962239 0.63547248 -0.25493169 +C 0.48782420 0.05380664 -0.36551985 -3.00080085 -2.34713125 3.36269951 +C -0.69488925 1.02053571 -0.38087708 0.92871219 -4.03082228 6.23617363 +O 0.15507822 -0.96779591 0.66206515 1.07324803 2.41112375 -2.88689613 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" +H 0.31816244 0.14452600 1.37647557 0.89542770 0.16869426 0.65473241 +H -0.23831965 -1.35139012 0.55610216 -0.26640183 -2.71701813 0.01586658 +H -1.88750529 0.05489248 0.82359827 0.13899508 0.47311395 -0.68056428 +H -1.08996868 1.61655414 0.51238221 0.27560902 0.71677363 -0.03753999 +H -1.60323930 0.66992581 -0.89396566 0.30831397 -0.04018096 0.01364177 +H 0.89879978 -0.28727642 -1.40954208 -2.04620790 -0.13738501 -4.57358932 +C 0.01193100 -0.32288566 0.43166137 -1.42954862 2.56170607 -0.17886415 +C -1.16713226 0.58135724 0.14491913 -0.24677759 -1.59524083 0.21474062 +O 1.09406924 -0.24750277 -0.49363402 2.37058997 0.56953651 4.57157660 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" +H 0.68660885 0.49559763 1.28837276 0.40689486 0.22373441 0.40000117 +H -0.98706412 0.75487256 0.83931172 -1.74742806 0.81612360 0.66776145 +H -0.34891057 1.73289192 -1.07261956 -1.28055882 1.60224342 -0.49482274 +H 1.32444668 1.31833196 -0.87915492 2.06333613 0.81927979 -0.09877989 +H 0.24878167 0.12207148 -1.59131861 -0.06151095 -1.76339054 -2.24922657 +H 0.53472072 -1.56434572 0.44453964 3.57465219 -1.37665713 0.16637932 +C -0.05528554 0.35630235 0.47668388 0.44046980 -6.34891748 -0.50011909 +C 0.32028383 0.90862101 -0.86900246 -0.39997685 -0.62652564 1.97685087 +O -0.29088444 -1.12980807 0.35567576 -2.99587893 6.65410900 0.13195536 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2890625 pbc="F F F" +H 0.84122097 0.58487809 -1.06724954 -0.05174208 -0.18414026 0.28973407 +H -0.01841708 1.49229193 0.22423053 0.30722931 -0.31713510 -0.20693745 +H -1.67434931 0.47434360 -1.52266598 0.52678299 -0.42311907 0.35756207 +H -1.00431812 -1.21206057 -0.96714193 0.24162935 -1.19050026 -0.35951966 +H -1.86174965 -0.12920724 0.15787154 2.02096391 -0.34019619 -3.27616835 +H 0.48947492 0.03334466 1.61591470 0.69400150 -0.77031910 -1.33844781 +C 0.16868588 0.46786246 -0.17023061 -1.97996914 -0.84671116 -1.02951312 +C -1.11815667 -0.14967249 -0.75779951 0.19137871 2.87519026 5.50396299 +O 0.91607070 -0.31730321 0.79488671 -1.95027459 1.19693112 0.05932724 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.15625 pbc="F F F" +H -0.44728652 0.60284299 1.22761893 -0.00893408 0.60012454 1.16297126 +H -1.36723220 -0.59332013 0.21072909 -0.66882193 -0.49534929 -0.10423762 +H -0.85730404 1.87175918 -0.63465297 0.05319792 -0.21836495 -0.19469376 +H 0.77340764 1.25954711 -0.76504487 0.21681297 0.07679829 -0.37862998 +H -0.65934753 0.53229511 -1.82505310 -0.08720484 -0.37892628 -0.50771010 +H 0.44736433 -1.69245350 0.30811679 -2.78699350 -6.94341564 -2.14239168 +C -0.45757788 0.02310747 0.30806690 0.24091542 -2.70004177 1.69212818 +C -0.28349811 0.92237508 -0.84485084 0.69078279 1.96127570 -1.20838571 +O 0.68921334 -0.83464485 0.49609205 2.35024548 8.09789848 1.68094921 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1796875 pbc="F F F" +H 1.32841802 0.60740465 0.46938854 -3.55664539 -1.11431766 0.09967633 +H -0.39557299 0.70456243 1.33976007 0.91303521 -0.94399190 -1.50389457 +H -0.14215858 0.36128426 -1.83463037 -1.68624973 2.52789068 4.46827745 +H -1.58449900 0.76534057 -0.74038917 0.90309018 0.00368645 0.03340792 +H -0.12794854 2.04310441 -0.87038398 -1.06343400 -3.23895288 0.13424158 +H 0.80230725 -1.39874303 -0.28180012 1.12169576 -0.17947762 -1.44103336 +C 0.19202305 0.29560998 0.41792962 2.04707646 5.78847599 -0.38286901 +C -0.47082311 0.90932488 -0.81513822 3.01550865 -1.06184685 -2.68139005 +O 0.21675745 -1.09885716 0.41901806 -1.69407606 -1.78146601 1.27358341 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.8125 pbc="F F F" +H 0.53515613 1.44856274 -0.39321142 -3.16436863 -6.78697443 4.90782404 +H 0.05051904 0.93498057 1.25994575 0.07469033 -0.44563448 0.25975883 +H -1.97309482 -0.40521792 0.43981376 -0.86751443 -0.70166487 1.39332128 +H -1.86047494 0.85462427 -0.84318417 0.11200158 -0.30006117 0.15968627 +H -1.09915912 -0.80905598 -0.97679740 -0.46451083 -0.38843840 -0.26394743 +H 1.20517969 -0.63753670 -0.85983819 -0.10267323 0.24547952 2.61971426 +C 0.08839181 0.48271561 0.24974233 -2.06913090 7.10999060 -7.19829798 +C -1.32224679 0.02606908 -0.30368409 6.48241663 2.24291611 0.56845689 +O 1.12412250 -0.46937618 0.12700813 -0.00091088 -0.97561264 -2.44651508 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.18359375 pbc="F F F" +H 0.92428190 -0.10735104 -1.18993652 -0.30525875 -0.17364717 0.30525434 +H 1.16554499 0.84158689 0.41149220 -1.03848720 -1.85937691 -1.26061153 +H -1.44273829 0.86893684 -1.08725214 -1.09503400 -0.65246922 -1.40645909 +H -1.33822823 1.09760463 0.56000686 -2.92309713 0.02632952 3.73088264 +H -0.21399735 2.01352620 -0.26493531 -0.07204190 0.85343742 -0.22782382 +H 0.01260335 -1.06267071 1.30230665 -0.67323160 0.65530539 2.12420821 +C 0.45441097 0.16143377 -0.19756737 6.23403835 1.05146480 0.71634793 +C -0.71126169 1.02660239 -0.28345099 0.04170698 2.23773193 -2.09120607 +O 0.24898311 -1.12199736 0.37800267 -0.16859427 -2.13877559 -1.89059234 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.8359375 pbc="F F F" +H 0.09067214 -0.60372180 -1.25219560 -0.34597754 -1.57541263 -1.84084594 +H 1.42088604 0.20008162 -0.49868277 -1.50203919 -0.75072116 0.53790867 +H -0.30699417 1.65664852 -1.24646235 -0.12566572 1.14466774 -1.23171198 +H -1.62103784 0.92771709 -0.38514778 -1.65491152 -0.04891095 0.19466062 +H -0.02730126 1.87499952 0.45147696 -0.52154648 0.21466592 0.25521052 +H -0.63817215 -1.45237148 0.61663508 1.92371380 0.88925952 0.22844617 +C 0.30854937 -0.08018395 -0.35982025 -0.66303158 8.24140835 -0.70869303 +C -0.58830714 1.24900377 -0.29200858 5.36029959 -6.30776882 1.03900063 +O 0.27811217 -1.04153156 0.63512838 -2.47084165 -1.80718815 1.52602434 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.203125 pbc="F F F" +H 0.68908334 1.36016321 -0.32532719 -1.32721746 -1.82312298 0.97362596 +H -0.51781327 0.94360149 0.95036465 -0.41577709 0.07456058 0.56602752 +H -1.23695958 0.92309296 -1.52914059 0.89221221 -3.01853514 1.62092054 +H -0.33414212 -0.56386900 -1.83414400 -0.80664819 0.43815649 1.43161571 +H -1.80589056 -0.66114938 -0.66458958 0.85053706 0.21559344 0.13393813 +H 1.43801570 -0.75217897 0.31405899 4.35442257 -2.08465576 -4.62554407 +C 0.00822983 0.51094770 0.09216145 1.77976036 2.38750863 -1.84511995 +C -0.89497375 -0.05698301 -0.97189426 -0.08236879 2.12340260 -2.63451004 +O 0.77697664 -0.41961125 0.85500145 -5.24492073 1.68709254 4.37904644 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.55859375 pbc="F F F" +H -0.07358462 -1.41361403 0.76837456 0.82543719 3.63570285 -3.08146429 +H 0.65799212 -0.96276224 -0.85884506 0.54610509 0.03952682 -0.20930058 +H -0.79041332 0.96104932 -1.25512874 0.59653807 1.08322322 -0.62688786 +H -1.72755873 -0.69805503 -1.25084853 1.24697793 1.64299428 1.23492002 +H -1.85703683 0.56278944 0.03888455 -0.03177328 0.14974639 0.41916043 +H 1.35186255 0.04723544 1.30575871 2.18913698 -2.89985275 4.40858936 +C 0.13601933 -0.52326035 -0.00381460 -6.24244356 -6.47634125 0.31235361 +C -1.12277102 0.11752302 -0.67112237 1.35693443 -3.88410878 0.97819763 +O 0.89432633 0.39920068 0.58553505 -0.48691332 6.70910835 -3.43556809 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.609375 pbc="F F F" +H -1.41126001 0.20548540 -0.65762252 1.54642248 -0.40523952 0.41676340 +H 0.16220686 -0.16736737 -1.53210127 -1.21145535 0.41492060 2.98653531 +H 1.38493526 1.19145072 0.13341306 1.37119114 -0.27608129 0.02777293 +H 0.07247864 2.09713674 -0.45356733 -1.38452399 4.45524740 -3.24243069 +H -0.09495670 1.24150884 1.18212354 0.11580980 0.11549932 -0.25868851 +H -0.49664462 -1.90761495 0.40455002 -3.57253003 -3.20114160 -0.03048171 +C -0.29652917 0.02358683 -0.46628591 -1.49284291 -1.41380978 -4.65936232 +C 0.29115254 1.26096022 0.11829686 0.25923240 -4.17498684 4.56848383 +O 0.02811752 -1.13201404 0.31939489 4.36869574 4.48559189 0.19140804 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12890625 pbc="F F F" +H -0.15148827 -1.35035133 0.76135671 0.24622831 -0.55834961 0.30860686 +H -0.80267864 -0.80989528 -0.84154791 -0.20939356 -0.53544700 -0.75839639 +H -2.00591731 0.60652161 0.75241864 -0.56666285 -0.02371976 0.26803645 +H -0.27212241 1.19589520 1.30898750 -0.87419719 0.02881333 -0.53564990 +H -0.96731824 1.41409457 -0.34673324 -0.20512591 3.24129295 -3.92414165 +H 1.71603572 -0.16213205 0.17209864 0.82028449 0.21202397 1.36971927 +C -0.19971547 -0.52890903 0.02669811 -5.40139866 3.77245259 2.93972588 +C -0.94799846 0.79560328 0.48240569 4.27381659 -6.61999702 3.13963127 +O 1.01797938 -0.25663015 -0.49599472 1.91644919 0.48293024 -2.80753207 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" +H 1.01598990 0.08086265 -1.15841818 -0.26083690 0.21287408 1.22969508 +H 1.21715641 0.75364500 0.62585139 -0.43042439 -0.43066189 -0.77713132 +H -1.48522282 0.55315340 -1.07258546 0.30659741 0.17590153 0.31137520 +H -1.29128170 0.91950756 0.57906133 -1.29430592 0.01536900 2.14413762 +H -0.57219154 2.05329633 -0.80743259 0.03121382 -0.56400192 0.36480469 +H 0.90730023 -1.55654693 0.90237933 -0.76461619 1.47551608 -0.73161274 +C 0.58286500 0.23090702 -0.12661968 -7.33918190 -2.62409043 1.13563871 +C -0.78169644 1.03511560 -0.34571803 7.65733624 -4.09925175 -1.23447704 +O 0.16231921 -1.12713671 0.41324323 2.09421849 5.83834553 -2.44243002 diff --git a/examples/fine-tuning/output-petmad.xyz b/examples/fine-tuning/output-petmad.xyz new file mode 100644 index 0000000000..019ed7fa10 --- /dev/null +++ b/examples/fine-tuning/output-petmad.xyz @@ -0,0 +1,1100 @@ +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.25346755981445 pbc="F F F" +H 0.16712676 -1.19985032 0.84958249 -0.95565200 0.25230604 -0.36003804 +H -0.93496192 -0.92263609 -0.68150204 0.64146680 -0.39570162 -0.01337884 +H -1.75179350 0.29946017 1.28426456 0.18894240 0.18646650 -0.06356424 +H -0.20725261 1.35456109 1.05486238 -0.71632636 -0.12281443 -0.03961466 +H -1.47331512 1.17441297 -0.27787521 0.00664788 0.22028923 0.20128220 +H 1.05895495 -0.40161255 -1.43156576 0.13280487 -0.05758861 -0.61574441 +C -0.17406277 -0.48797864 0.01855790 -0.42959568 -0.66910923 1.24275136 +C -0.98570275 0.68695664 0.58412528 1.06363511 -0.03094566 -0.04427189 +O 1.06846392 -0.16863939 -0.50269055 0.06807700 0.61709768 -0.30742145 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.92119598388672 pbc="F F F" +H 1.18129134 0.88525915 -0.17645317 -1.11219037 -0.63319027 0.08816567 +H 0.17896233 0.92701423 1.19442391 -0.38971344 -0.55549395 -0.20049772 +H -0.96660519 1.58609307 -1.40722394 0.43057066 0.11173931 0.57739580 +H -1.02901304 -0.11620693 -1.33654571 -0.32538629 -1.23516822 -1.15957201 +H -1.95838618 0.69792765 -0.11042000 0.83746952 0.22853002 -0.53580713 +H 0.22355606 -1.66335166 0.81210607 -1.10662234 -0.15736210 0.44018921 +C 0.22927937 0.34043264 0.22884318 1.28766346 2.82207441 -0.02709699 +C -0.98169100 0.72626406 -0.70885265 -0.38372892 -0.69556540 1.74933004 +O 0.71408975 -0.94681150 0.42485929 0.76193786 0.11443627 -0.93210715 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.122406005859375 pbc="F F F" +H -0.16287301 -0.64302266 -1.31618953 0.02865160 -0.16482180 -0.05529460 +H 1.27993143 0.23446093 -0.84324062 0.10987121 0.21795289 0.16259451 +H -0.15128420 1.86927974 0.33956012 0.32463977 0.53585857 0.19710597 +H -0.73139244 1.33792961 -1.27271819 -0.76634431 0.90200359 -0.11416516 +H -1.58192611 0.89916372 0.35305250 -0.14219056 -0.34343705 -0.34256524 +H 0.47292662 -1.91071820 0.44558433 -0.24529666 2.58303118 0.30504408 +C 0.28678676 -0.08054401 -0.47353047 -1.00619745 -0.46069285 0.27060884 +C -0.66671067 1.10165906 -0.21085352 1.10425484 -0.61945117 -0.53198338 +O 0.34024510 -0.87922674 0.65828067 0.59261161 -2.65044355 0.10865507 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.326202392578125 pbc="F F F" +H 0.73682141 0.60933280 1.20367754 0.15971965 -0.34494659 -0.25465682 +H 0.20738342 -1.18308222 1.05047297 0.06151841 1.15591061 -0.58847773 +H -1.69259262 0.49096048 1.31016600 0.09994737 -0.11380713 -0.47869268 +H -1.30606592 1.32318795 -0.23431621 0.28215760 0.27422929 -0.05968467 +H -1.70920885 -0.40667254 -0.34700012 0.27536401 0.73362303 0.72579062 +H 1.35608721 0.56051379 -0.94232261 -0.30371118 -0.54372907 0.11425904 +C 0.23183474 -0.12985821 0.52582657 -0.21625865 -0.30456743 -0.14968894 +C -1.18366456 0.38676775 0.31135696 -0.62728852 -1.39528728 0.03185235 +O 0.86614728 -0.28079090 -0.75703090 0.26855114 0.53857452 0.65929890 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.87173843383789 pbc="F F F" +H -0.87935394 -0.15919401 -1.21730030 1.12328458 0.19486715 0.44638044 +H -0.10909584 1.41295636 -0.83407068 0.16409752 -1.36127627 0.96529436 +H -0.93711597 1.02779722 1.56785154 -0.43876505 -0.87474364 -0.72035444 +H -2.14823914 -0.25472394 0.62550139 1.81721926 1.47620320 0.21440050 +H -0.83256197 -0.75066757 1.49935627 0.99007356 -0.39270270 0.10936463 +H 1.10102761 -1.19816208 -0.86612535 -0.11930602 0.93652838 0.46176773 +C -0.16215552 0.30163890 -0.42246819 -1.25760031 -0.25683159 -0.87484527 +C -1.01965809 0.11629742 0.87294358 -1.56388068 0.52731991 -0.17552638 +O 1.12685263 -0.31875229 -0.38700783 -0.71512240 -0.24936453 -0.42648169 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.00226974487305 pbc="F F F" +H 0.46401241 0.79285848 -1.38125646 -0.14591773 -1.04490805 1.33038044 +H 0.20788686 1.53876960 0.19087164 0.06186865 -1.25064909 -0.13292155 +H -1.77791131 0.57126886 -1.11048698 0.37323862 -0.68178654 1.41215682 +H -1.43207002 -1.09946346 -0.58902216 0.24850227 1.05104661 0.81138337 +H -1.94568193 0.23901528 0.70762861 0.84012747 -0.36290705 -0.57918262 +H 1.07884097 -1.25289726 0.08899116 -0.09483282 -0.85034484 -0.51889348 +C 0.16051447 0.47118190 -0.27603519 0.06599575 0.86528909 0.36393967 +C -1.29449856 -0.01470279 -0.19208422 -0.88764572 0.36206609 -2.32706308 +O 1.06572139 -0.39251262 0.48328918 -0.46133643 1.91219378 -0.35979950 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1618766784668 pbc="F F F" +H 0.25646645 -0.70603085 1.24814153 0.79849625 -0.28518754 0.63171506 +H -0.74156523 -1.30415916 0.04132189 0.15114132 -0.34613931 -0.56779683 +H -1.84240460 0.32768947 1.12246835 1.07432771 0.52415240 0.13612358 +H -0.47651708 1.63510585 0.74587178 -0.05626919 -0.05202038 0.38465545 +H -1.64336371 0.94310844 -0.38378704 0.56069970 0.00429132 -0.27898076 +H 0.96245444 0.67635882 -0.73651159 0.38911828 0.84583044 -0.41276199 +C -0.07542610 -0.45712149 0.25290406 -0.04756457 -0.38554519 -0.12919265 +C -0.96684676 0.68763745 0.47179201 -2.05962062 0.33326554 -0.38853627 +O 1.00191438 -0.27218050 -0.67238706 -0.81032902 -0.63864720 0.62477446 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.14991760253906 pbc="F F F" +H -1.16740370 -0.04642054 -1.04643285 -0.11247212 0.01793434 0.65973949 +H -0.41837057 1.37343276 -0.37195045 0.21784210 1.25444007 -0.21040872 +H -1.21933401 0.63701469 1.72605324 -0.39813912 0.08612362 -0.04028550 +H -0.76561308 -1.04364443 1.48839176 0.29508904 -0.38025677 0.06084684 +H 0.40770981 0.37763062 1.55269790 1.82388520 0.12189343 1.02051568 +H 1.52310145 -0.22711024 -0.23440266 -0.51690263 0.01206558 -0.43216184 +C -0.40725085 0.31780532 -0.30939537 0.35816562 -1.99814510 0.18705851 +C -0.49867448 -0.02438477 1.23740935 -1.64187384 0.39663637 -2.02224255 +O 0.78332508 -0.28782979 -0.89285743 -0.02559423 0.48930842 0.77693844 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.88740539550781 pbc="F F F" +H -1.08428407 -0.69356513 -0.54554743 -1.14320183 -0.89125425 -0.37459445 +H -0.78964877 1.07738078 -0.63811547 0.27080971 -1.18675303 0.15206164 +H -1.42217708 0.37218922 1.59026265 -1.34362531 0.77847695 -0.44133988 +H -0.31052443 -0.61642474 1.86346364 0.86019766 -1.13748491 -0.29419398 +H 0.14669883 0.96785182 1.68382132 0.56665105 0.70869583 -0.32819456 +H 1.53006959 0.12554468 -0.63059956 2.06216526 1.42362714 1.16117072 +C -0.39506549 0.04273486 -0.23225658 -0.71766663 2.59997153 -2.19290829 +C -0.44644767 0.21672186 1.17279291 0.35567403 -0.39954224 3.63157725 +O 0.75323790 -0.27254370 -0.91542000 -0.91100436 -1.89573717 -1.31357884 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.77784729003906 pbc="F F F" +H 0.26198381 1.46392727 -0.13934629 -0.31895500 1.52215815 -0.38114724 +H 1.01269734 0.46978894 1.13741493 -0.21983719 -0.07213007 -0.39013228 +H -1.73269761 0.88549674 1.13283801 0.86064667 -2.21300316 -1.03038096 +H -1.63732576 -0.53755265 -0.24255852 0.25412300 0.48569745 0.90020204 +H -1.20171094 -0.82079589 1.52365041 0.39756787 -0.33715639 0.12190582 +H 0.26375070 0.03176322 -1.59627581 1.12560177 -1.00138533 0.92855591 +C 0.29654172 0.50469100 0.28007993 -0.60856414 -3.90816474 0.04908499 +C -1.14907515 -0.11796465 0.69799167 -0.04083240 3.49626255 -0.39169261 +O 0.83102578 -0.38444224 -0.84862334 -1.44975042 2.02772141 0.19360432 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.17949676513672 pbc="F F F" +H 1.18544424 0.47993553 -0.77193564 0.69412702 0.18771636 -0.87095881 +H 0.21616322 1.49827003 0.28010052 0.02455360 0.12743308 0.21959960 +H -1.54437828 0.79530865 -1.46921134 0.45843363 -0.19736135 -0.03889408 +H -0.93680513 -0.97794425 -1.18058586 0.39241296 0.61389118 -0.62770700 +H -1.69286156 -0.21725281 0.02235908 0.60627824 0.89082718 -0.66608596 +H 0.85485768 -0.10103213 1.66994977 0.03664549 0.04265048 0.01037804 +C 0.31831759 0.49814430 -0.15661292 -0.72716939 -0.91630781 0.74278438 +C -0.96531028 0.09022651 -0.83965904 -1.27091157 -1.32642627 1.50368142 +O 0.60643798 -0.53484958 0.83920366 -0.21436994 0.57757723 -0.27279770 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.90565490722656 pbc="F F F" +H 0.58942014 0.56850415 1.45765340 -0.21264660 0.98299551 -0.58034086 +H 0.19084583 -0.97177398 1.11895347 -0.58219695 0.27095634 -0.37394464 +H -1.91754603 -0.63864160 0.32633665 -0.16983336 0.67848551 -0.12031463 +H -1.74687612 1.20677948 0.04724915 -0.59086615 0.92785931 0.32481250 +H -0.99806798 0.04567495 -1.06048417 -0.73871911 0.09432657 -0.01759821 +H 1.44465923 0.56652415 -0.77008480 0.37085629 0.73118055 -0.32072821 +C 0.14530499 0.03149213 0.59344125 -0.34456289 -2.00043964 -0.04634121 +C -1.32273293 0.23833993 -0.01808530 2.39287710 -1.68539107 0.30263537 +O 1.03739238 -0.25161076 -0.50245267 -0.12490857 0.00002700 0.83181995 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.149757385253906 pbc="F F F" +H -1.43890595 -0.04261626 0.04499329 0.04066995 -0.49370921 -0.27525544 +H -0.27171803 -0.73808193 -1.24139941 -0.35981679 0.49290195 -0.15230259 +H -0.74988008 1.96914649 -0.40386763 -0.08328189 0.18226106 -0.21995839 +H 0.84527570 1.63080645 0.40630284 -1.13738799 -0.67528522 -0.52275312 +H 0.72931486 1.31501126 -1.24821329 0.19844759 0.42786574 -0.91258556 +H -0.25795770 -1.04518569 1.39416111 0.31866896 -0.08483954 -0.08314708 +C -0.37672150 -0.16038448 -0.29537192 -0.62212551 -0.47181401 0.31178525 +C 0.07656428 1.25944448 -0.39901713 1.70030689 0.44948637 1.15598035 +O 0.29732707 -1.01976323 0.58729970 -0.05548105 0.17313293 0.69823641 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.204166412353516 pbc="F F F" +H -0.48917454 -1.31430459 -0.63255769 -0.17491813 -0.58333719 -0.19211042 +H -0.79148257 0.47502047 -1.23857665 0.66153896 -1.54084659 0.79557568 +H -1.98997390 0.15442517 1.07170773 0.07490247 -0.13593221 -0.56253058 +H -0.46969858 -0.22659287 1.73313308 0.33432221 -0.25758106 0.35943753 +H -0.69232571 1.32907271 0.98433238 0.06315497 0.05910790 -0.14299431 +H 1.41693759 0.47579589 0.31310838 -0.44587201 -0.22561936 -0.25627959 +C -0.27858835 -0.28003755 -0.43222728 -1.33291245 2.92166901 -0.46262366 +C -0.90491611 0.25323355 0.85648638 -0.06376570 -0.10706693 0.39727479 +O 1.07837689 -0.03625684 -0.45904917 0.88354957 -0.13039348 0.06425041 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.19995880126953 pbc="F F F" +H -0.57660764 -1.28615212 -0.67026657 0.25592262 0.79383659 0.08054515 +H -0.75700259 0.52706623 -1.19368887 0.55252659 -0.84611136 0.54819971 +H -2.05342436 0.33616307 0.81875616 0.65619618 -0.30530715 -0.26196101 +H -0.80510265 -0.44272026 1.68974471 0.59238493 -1.04403830 1.43021822 +H -0.61162323 1.22955155 1.03502202 0.30254379 0.25135663 0.51137406 +H 1.21938944 0.41082615 -1.21379507 0.71821272 0.44068474 -0.76459414 +C -0.29376757 -0.20132971 -0.40779039 -0.58986712 -0.28681025 -0.63449502 +C -0.92128670 0.19647111 0.88363361 -1.39268637 1.34399295 -1.33365595 +O 1.13788557 -0.04525437 -0.38655707 -1.09523332 -0.34760380 0.42436922 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.14588928222656 pbc="F F F" +H -1.45666134 0.27539563 -0.23977017 -0.87549937 -0.06331618 0.04082677 +H -0.18851714 -0.13814463 -1.42816246 -0.15445071 0.19187979 -0.35898399 +H 1.37903249 0.85525727 -0.02389291 1.68472493 0.09027391 -0.24291188 +H 0.14404508 2.16390276 -0.55387473 0.53019130 -1.18077135 0.45660615 +H 0.29274240 1.62288308 1.07114100 -0.34335661 -0.18646105 0.78816384 +H 0.31242073 -1.01058650 1.09121060 0.35198525 0.19774084 1.10702014 +C -0.40961096 0.09678593 -0.38593292 0.26961887 -1.82924891 0.45257533 +C 0.39610326 1.21004820 0.07991633 -0.71952200 1.94190872 -0.95232344 +O -0.02035437 -1.21855426 0.23497656 -0.74369162 0.83799386 -1.29097283 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.0339469909668 pbc="F F F" +H -1.40103173 -0.13505770 -0.41215083 -2.12027884 -0.36155492 0.66903877 +H -0.27410343 -0.61390245 -1.43780744 1.08997977 -0.75878048 -1.12401068 +H -0.38000351 1.89837229 -1.01944435 -0.00839195 -0.49326748 0.48040673 +H 0.02660654 1.71996737 0.73190868 0.10080025 -0.86576194 -0.68786645 +H 1.11514616 1.17495286 -0.68345934 0.85592180 0.34269357 0.38511109 +H 0.25925905 -1.81175506 0.55349338 -0.03922756 -0.55727541 -0.04748613 +C -0.36176115 -0.23418257 -0.45732576 0.63222837 1.67304909 2.41582513 +C 0.11360337 1.19645298 -0.27366450 -0.25091898 1.09148824 -1.28950596 +O 0.22743806 -0.86311722 0.69159895 -0.26011282 -0.07059073 -0.80151224 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.94525146484375 pbc="F F F" +H 0.12549745 -0.81275684 1.31667602 0.21883108 0.03854056 -0.26385742 +H -0.43211240 -1.28015578 -0.37668005 -0.27359089 -0.36253113 0.55344397 +H -1.95687532 -0.12698744 0.68508166 0.30488816 1.37084901 0.00023067 +H -1.00999308 1.56854260 0.69893193 0.18898231 -0.90263683 0.00739753 +H -1.39264739 0.59538698 -0.77898324 -0.28296739 0.62601554 -0.59962487 +H 1.89682686 -0.56092387 -0.39668989 -0.45040202 -0.20095044 0.32402122 +C -0.11985849 -0.45706087 0.29021525 4.24768829 -2.04815269 -0.95326620 +C -1.10381448 0.53410500 0.26175055 -3.36275530 1.00513637 0.24839836 +O 1.09300745 -0.01906781 -0.48670262 -0.59067416 0.47372994 0.68325675 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.12504577636719 pbc="F F F" +H -0.55100876 0.46864763 1.32674229 0.37712759 0.01714436 0.38129276 +H -1.48063993 -0.09782450 0.03319797 0.10020024 -0.40793329 0.10586783 +H 1.00153518 0.78096861 -0.87854838 1.56605113 -0.31995985 -0.93662167 +H -0.58962625 1.22183335 -1.59806418 0.40750456 -0.04735067 0.56925642 +H 0.26847246 2.13686275 -0.26591361 -0.37001598 0.15777272 0.21967870 +H 0.52794570 -1.48228931 -0.44396493 0.26928213 -0.63810062 -2.04393911 +C -0.40748036 0.06664690 0.32158297 -1.67750311 0.63939685 -0.53723276 +C 0.04143735 1.14246356 -0.66572517 -0.61406016 -0.00142771 -0.04065278 +O 0.32659316 -1.09854233 0.37341666 -0.05858669 0.60045803 2.28235054 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.04206085205078 pbc="F F F" +H -1.29843020 0.09349653 -0.88897395 0.86135787 0.03738724 0.27824298 +H -0.20631646 1.42827153 -0.37998226 -0.13316914 -0.00602870 0.20137152 +H -1.28088272 0.61956853 1.67600596 -1.34550309 0.78552830 0.71174395 +H -0.67936277 -1.18203092 1.55888116 -0.20561108 1.56050682 -0.59974742 +H 0.42137581 0.27026337 1.64237225 -0.49463505 -0.24529743 0.33813387 +H 1.50165856 -0.25831732 -0.31734824 1.19255841 0.03697720 1.05343437 +C -0.35239583 0.33550456 -0.29272151 -0.51193291 -0.91904914 0.29169732 +C -0.59609610 -0.05046819 1.27183282 2.92592478 -1.43374670 -1.90166247 +O 0.80910885 -0.27525795 -0.94234145 -2.28898978 0.18372217 -0.37321407 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.01756286621094 pbc="F F F" +H -0.75846219 -0.56169814 -1.22063255 -0.24546742 0.06146777 0.99402869 +H -0.30803147 1.06693804 -1.12660706 0.27062416 -0.31400943 0.84612656 +H -2.03356838 0.50760913 0.84039348 -0.33696032 0.25416711 -0.17148267 +H -0.88343853 -0.55045128 1.44501543 0.26220125 -2.62743688 1.42046714 +H -0.50618756 1.05407560 1.55373943 0.58105028 1.06081283 0.46693316 +H 1.78728974 0.22241502 -0.66641653 -0.60534966 -0.28734529 0.19436246 +C -0.29512057 0.13737315 -0.46254405 1.07730699 -0.06679744 -0.84186125 +C -0.96674252 0.32626507 0.94126081 0.13232158 0.79840899 -3.02039766 +O 1.11746168 -0.45769385 -0.41137609 -1.13572693 1.12073219 0.11182338 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.9160270690918 pbc="F F F" +H -0.16238759 -0.29204977 -1.54135478 -0.51365459 -0.15845644 1.05051363 +H 0.01395808 1.27701700 -0.97584826 -0.59703207 -0.20643902 0.95096898 +H -1.13453579 0.40057608 1.57855725 0.88616395 -0.08228956 -0.77600592 +H -2.24132657 0.38641247 0.39500764 0.30899021 -0.45562178 -0.77395278 +H -1.37281930 -1.13865924 0.88505614 0.21960533 0.04796283 -0.72179878 +H 1.64828968 0.41912824 0.62695152 -1.02680945 -0.64492917 -1.01447523 +C -0.12391654 0.24248832 -0.53370512 1.15757334 -0.46238196 0.26215851 +C -1.23675740 -0.08723224 0.55098224 -0.08314681 1.18930197 0.48286748 +O 1.22606266 -0.18294607 -0.07397582 -0.35168979 0.77285314 0.53972387 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.00814437866211 pbc="F F F" +H 1.18522012 0.75022686 -0.56905675 0.16999772 -0.81293124 0.70013213 +H 0.36007804 0.98931378 0.97492576 -0.14797467 0.70815629 0.33165097 +H -1.60870159 -0.21907967 -0.95537585 1.09013581 1.01930237 0.44446722 +H -1.40063167 1.47192204 -0.35662329 -0.09032832 0.22848855 -0.35628960 +H -0.53552669 0.83509481 -1.82974923 0.39369801 0.53227389 -1.03228092 +H 1.20629954 -0.87749004 1.28879678 -1.48887849 -0.41555792 -1.12453508 +C 0.35854247 0.33911768 0.11066212 -0.21469128 0.96857345 -1.27924562 +C -0.83230513 0.66430324 -0.83230567 -1.50683010 -2.01800680 1.55508864 +O 0.40556428 -0.93920463 0.63289976 1.79487085 -0.21029854 0.76101220 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.233184814453125 pbc="F F F" +H -0.96895874 -1.15301418 -0.42260045 0.28957975 1.13780785 0.25169742 +H -0.82961071 0.68455696 -0.88079149 -0.86508143 0.06940053 -0.58444005 +H -1.60691571 0.60881203 1.21545899 0.55615598 0.04378189 0.19929834 +H -0.31842718 -0.49409530 1.77308285 0.14492294 0.74525058 -0.00633891 +H 0.06271647 1.27020657 1.35827374 0.43688443 0.39179873 -0.04848490 +H 0.94542575 -0.75902021 -1.54296327 -0.17160100 0.44374117 0.65906596 +C -0.43329865 -0.12509464 -0.27172554 -0.13641012 -0.29703707 -1.01458323 +C -0.50242823 0.39572436 1.09704947 -1.46701789 -1.68013585 1.06063533 +O 0.87347472 -0.21317428 -0.71409506 1.21256745 -0.85460794 -0.51684964 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.2194709777832 pbc="F F F" +H -0.29628962 -0.32103932 -1.50281620 0.10760069 0.06147806 0.33143497 +H -0.24729978 1.33316052 -0.77163368 0.40184641 -0.73168433 0.09311426 +H -0.87933195 0.41591176 1.54130971 -0.12675485 0.17673358 -0.98626274 +H -2.11039352 0.32653284 0.27006689 -1.03257346 0.21655408 -0.27642348 +H -1.22548616 -1.06085610 0.99257886 -0.15007110 -1.07923079 -0.47761047 +H 1.35120046 0.16748156 0.78340483 0.02662679 0.54102308 1.16808605 +C -0.09294194 0.21072149 -0.53944302 -0.98578238 0.36646175 0.68405068 +C -1.17567503 -0.08729610 0.54222989 1.63577223 0.93111753 1.05451274 +O 1.16695869 -0.14700343 -0.08480363 0.12333590 -0.48245293 -1.59090197 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.77535629272461 pbc="F F F" +H 0.85842335 1.22324252 -0.64460319 -0.65953147 -0.27545920 0.01118246 +H -0.56571144 1.37254965 0.55200738 0.69917715 -0.30108991 -0.11876820 +H -1.64957333 0.22926788 -1.49773276 1.79375815 -0.17702150 -0.57872570 +H -0.22974102 -1.09378541 -1.14870799 -1.01123238 -0.12832458 -0.36424512 +H -1.84406853 -0.55146861 -0.20795874 1.59566319 -0.73173481 0.71118879 +H 0.94222301 -1.13518190 0.39994305 -0.06223693 -0.52553040 -0.68126124 +C 0.06361980 0.66513759 -0.06713187 -0.25227803 -1.60174286 0.79612118 +C -0.89972144 -0.28371578 -0.78908390 -1.97679114 1.57494426 -0.60114193 +O 0.78436536 -0.28923795 0.80321926 -0.12652844 2.16595912 0.82564974 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.269168853759766 pbc="F F F" +H 0.42029527 0.22366452 1.44236302 0.16027340 -0.19735354 -0.76536763 +H -0.24677067 -1.20701206 0.73995024 0.10174488 -1.13140023 0.00613885 +H -1.98016524 0.12836680 0.95041645 0.47601980 0.44793028 -0.74886549 +H -1.00314903 1.55975533 0.29201344 -0.41433185 0.18740721 -0.15051031 +H -1.61402631 0.30245927 -0.88922310 0.07336099 0.04948910 0.48105669 +H 1.89227045 -0.00039372 -0.26726195 0.74813426 0.26106918 0.41768381 +C 0.06867869 -0.22905464 0.44813383 0.01710284 0.72060347 0.52230531 +C -1.24597704 0.49773687 0.15119752 0.24062502 -0.26400220 0.16166097 +O 1.04321575 -0.26522294 -0.59281331 -1.40292943 -0.07374334 0.07589774 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1665153503418 pbc="F F F" +H 0.57753938 -0.26042020 1.41340101 -0.13506441 -0.17405252 -0.55319297 +H -0.27683425 -1.50087607 0.48117980 -0.04213940 -0.09603213 -0.37141648 +H -1.86274266 0.88068789 1.09261739 1.02176690 -0.79215980 -0.21526681 +H -0.58468473 1.52003384 0.06669663 0.20095575 0.44228199 -0.15419494 +H -1.74729121 0.32289174 -0.61050183 0.86160016 0.32204047 0.94352686 +H 1.48275793 -0.91336626 -0.67675930 0.04192969 0.66145664 -0.42673266 +C 0.06372580 -0.45638248 0.41100752 -0.71091044 1.68887162 1.44876766 +C -1.07560325 0.58837265 0.31051540 -1.64695752 -0.53582704 -0.91330516 +O 0.91145670 -0.10226297 -0.65294045 0.40881926 -1.51657903 0.24181446 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.10822677612305 pbc="F F F" +H -0.25585398 -1.03632641 1.07314396 -0.07114439 0.40523839 -0.28596413 +H -0.77967870 -1.14611816 -0.56945521 -0.28743684 -0.01500363 -0.44823605 +H -1.97674453 0.80225354 0.71465719 -0.75795156 -0.41836268 -0.41911989 +H -0.64576894 1.70500934 1.01874352 0.50018930 -1.20484495 -0.41590106 +H -0.91359609 1.51285481 -0.62021315 -0.41932470 0.01339758 -0.77359819 +H 1.16701567 -0.95816040 -1.11972165 0.25798899 0.55590153 0.67224252 +C -0.26523197 -0.46226433 0.09997404 0.99416602 0.59533876 1.19825935 +C -0.99919581 0.90011054 0.26352081 1.27742207 0.48058057 1.07753444 +O 1.16362643 -0.38419241 -0.30419451 -1.49390900 -0.41224560 -0.60521698 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.097023010253906 pbc="F F F" +H 0.20445351 -1.53505337 -0.12321536 -0.18186741 0.26220787 0.34605318 +H 0.41599274 -0.46118268 -1.46591413 0.21021591 0.40392211 1.43141294 +H -1.18378043 0.99134552 -1.06359684 -0.18724914 -0.35721937 0.84422910 +H -1.84124374 -0.60614139 -0.80138808 -0.24422917 0.11920116 0.20137168 +H -1.68752778 0.50120062 0.62117720 0.29054374 -0.16096419 0.20452544 +H 0.56513238 0.02962640 1.36828303 0.33287144 0.30813590 0.60240781 +C 0.13261892 -0.43456978 -0.32241401 1.60425115 -0.59743696 -1.03400731 +C -1.19489312 0.14205341 -0.29432109 -1.45336699 0.68857962 -1.77878475 +O 1.01957810 0.28754804 0.55525231 -0.37116966 -0.66642624 -0.81720817 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.96876525878906 pbc="F F F" +H -1.15255105 -0.80605322 -0.67457312 0.15691361 0.85163945 0.06405561 +H -0.72916615 0.96278405 -0.73110938 -1.81498468 4.98213291 -2.19230223 +H -1.26416278 0.60009325 1.75935268 -0.20466465 -0.17807557 -0.49787354 +H -0.25271109 -0.87838936 1.66185737 -0.20310715 0.50344187 -0.53303146 +H 0.40672261 0.71343213 1.53775632 0.74458760 0.48132801 -0.14206743 +H 0.80594969 -0.27244100 -1.75085461 0.38267261 0.08626822 1.70621431 +C -0.51099074 0.08440843 -0.37623459 1.83624017 -5.58730936 3.79116201 +C -0.42901123 0.13832743 1.18980730 -0.65505254 -0.84734452 0.08235574 +O 0.84330410 -0.18742503 -0.72429711 -0.24260491 -0.29208151 -2.27851248 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.973785400390625 pbc="F F F" +H 0.28117040 0.48689410 1.44914973 0.01654157 -0.05242321 -0.65415585 +H -0.44996205 -0.97132635 1.03857696 -0.41992921 -1.17333031 0.17422153 +H -1.83529460 1.21679926 0.50771284 0.99654937 -1.07740796 -1.57918406 +H -0.59785068 1.20040977 -0.86691761 1.68159187 2.66480756 -2.55203485 +H -1.57004511 -0.22645447 -0.79064667 -0.76148564 0.29594678 -0.36688828 +H 1.53072619 -1.21630752 0.08712911 -0.57833099 1.06618094 -0.51964843 +C -0.03789052 -0.12904899 0.53733647 0.18936577 1.79045868 0.66874558 +C -1.14513528 0.62950736 -0.26427460 -1.44363821 -2.34534812 4.28557396 +O 1.05442691 -0.40665731 -0.29475999 0.31933546 -1.16888428 0.54337066 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.090885162353516 pbc="F F F" +H 0.70759362 -0.22505045 1.36650395 0.54380697 -0.25539023 -0.01396517 +H -0.32090962 -1.56152749 0.50151855 0.69743502 1.89603543 -0.03122853 +H -1.62646937 0.62286812 1.28691816 -0.56270361 -0.09945403 0.58290637 +H -0.47739837 1.63607633 0.43398061 0.21116528 0.22990823 0.19095978 +H -1.48565733 0.61152148 -0.54880685 0.11468770 -0.09574930 0.92706746 +H 0.66572851 0.58987671 -1.31679964 -0.15724982 -0.93438625 1.13587296 +C 0.11291688 -0.42155442 0.46595931 -0.93555421 -0.59832972 -1.35504794 +C -0.94537801 0.64604902 0.46316415 -0.34803164 -0.11825740 -1.50092340 +O 0.78469825 -0.27406678 -0.80605656 0.43644437 -0.02437681 0.06435865 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.05745315551758 pbc="F F F" +H 0.36418876 1.50456190 -0.23429354 0.30762112 0.14409605 -0.14174803 +H -0.04207305 0.57852268 1.23642313 -0.00548241 0.67489654 1.38267112 +H -1.40144312 -1.00705230 -0.05008134 -0.13221221 -0.58812964 0.71331763 +H -2.30105805 0.59875572 0.04136978 1.85546517 -0.66216248 -0.51215374 +H -1.27712023 -0.11432985 -1.45005703 -0.21197946 0.67401135 1.20665765 +H 1.36141944 -0.63316274 -0.79066598 -0.11233270 0.04669786 0.42702198 +C 0.12351968 0.52936840 0.19523905 -1.66695476 -1.02335477 -0.30395648 +C -1.30288196 0.03852862 -0.28853747 -0.29997468 0.61476862 -1.73688567 +O 1.09293020 -0.48483136 0.14861730 0.26584980 0.11917660 -1.03492427 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.054534912109375 pbc="F F F" +H 0.94871104 1.01927137 -0.39721227 -0.26067191 0.17914990 -0.26141453 +H -0.35526747 1.28168476 0.74868745 -0.42098147 -0.21030411 -0.41624486 +H -1.13887060 0.88277948 -1.56589007 0.18049860 -0.06561269 -0.20035642 +H -0.27646637 -0.59700257 -1.64931500 1.38547158 -1.99925995 -1.85509562 +H -1.73773634 -0.36601809 -0.66943944 -0.65944099 -0.84492946 0.43270099 +H 0.90034258 -0.12765154 1.65699685 0.55255079 0.91599017 1.84816825 +C 0.03339877 0.53794837 0.01346894 2.80131316 0.16625175 2.56045842 +C -0.78692800 -0.01136788 -1.00135088 -2.31062913 2.41675806 0.26362017 +O 0.67014253 -0.52725697 0.85979623 -1.26811075 -0.55804390 -2.37183619 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.14726257324219 pbc="F F F" +H 0.22916575 1.41569042 0.44614145 0.17072412 0.80347389 -0.32430997 +H -1.12284422 0.41232899 0.91093326 -0.09015250 0.20074877 -0.29784411 +H -1.10187125 0.81171310 -1.68894887 -0.70707738 0.13546009 -0.09115277 +H 0.46448976 0.13545559 -1.62410295 -0.31258458 -0.58518124 -0.16286725 +H -0.96376854 -0.94121331 -0.97089940 0.16260877 0.44088140 -0.80478573 +H 1.39545250 -0.09077843 1.34398985 -1.54501915 -0.70953786 -1.11187315 +C -0.23563977 0.46778148 0.22748408 0.06527120 -0.42959931 2.41301298 +C -0.53416508 0.08521438 -1.12589574 0.72644567 -0.45902610 -0.56046826 +O 0.64708698 -0.52504575 0.77415448 1.52978384 0.60278016 0.94028831 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.86008071899414 pbc="F F F" +H -0.73682725 0.55571479 1.26492059 0.10443903 0.27141473 1.20209253 +H -1.54332459 -0.12344463 -0.17249043 0.12610382 -0.22661465 0.43194991 +H 1.21174181 0.83667338 -0.54035479 -0.12134333 0.47240555 -0.04159751 +H -0.03730540 1.01513660 -1.73960245 -0.49224749 -0.32646874 -0.42293060 +H -0.02866895 2.23016834 -0.39262196 0.25901520 -1.77377462 -0.40188551 +H 0.58475548 -1.33138335 -0.57564455 -0.44384593 0.37331912 1.92182124 +C -0.57441497 0.16182739 0.30095145 1.28459048 -2.25569487 -2.47592354 +C 0.13210376 1.07962012 -0.67352748 0.66830468 1.96774757 1.47362924 +O 0.36660522 -1.13256133 0.41550365 -1.38501668 1.49766552 -1.68715560 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.024349212646484 pbc="F F F" +H 0.32139108 -0.95888156 1.21450186 -0.15899998 -0.08732927 0.48878801 +H -0.39804986 -1.37739444 -0.41399473 -0.32211125 -0.39754963 0.24987504 +H -2.00497770 0.14030634 0.84993494 0.91215491 0.76244056 -0.97906715 +H -0.73508245 1.48899257 0.87678057 -0.25846148 -1.24343097 -0.90154648 +H -1.32684398 0.85840696 -0.79243344 0.06435358 -0.20867531 0.54638153 +H 1.63384819 0.32923028 0.09341360 1.66307235 0.90085667 1.55401051 +C -0.09571760 -0.59442294 0.28625640 1.17351520 1.85724092 -2.22982454 +C -1.06952918 0.55295402 0.25207269 -1.51160479 0.02117240 2.22300243 +O 1.03279340 0.00075515 -0.51929623 -1.56191814 -1.60472560 -0.95161939 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.17732620239258 pbc="F F F" +H -1.23230088 -0.52594817 -0.70793939 0.26669669 0.51159120 -0.06630212 +H 0.41058499 -0.21906830 -1.43216097 -0.28614146 -0.10037202 0.41691124 +H -0.92515790 1.57437003 0.73965973 0.56821680 -0.11393499 -0.18089035 +H 0.89952755 1.66259050 0.35145551 -0.62094450 -0.09203304 -0.39059651 +H -0.50358069 1.85722530 -0.96413308 0.58845162 0.08818412 0.60284281 +H 1.06998205 -0.60181046 0.69109905 -0.21614091 -1.02004480 0.45049751 +C -0.19384325 -0.17031370 -0.46934348 -0.48354235 0.46633804 -0.62394583 +C -0.12267477 1.35978937 -0.02174776 -0.92462742 -1.04039931 -0.37546736 +O 0.25524592 -1.12910867 0.45194605 1.10803139 1.30067074 0.16695094 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.07590103149414 pbc="F F F" +H -0.43288380 -0.38977265 -1.45652080 -0.17486784 0.53813082 0.27838728 +H -0.03413373 1.24986458 -0.64353704 -0.01340610 1.56657219 -0.66457927 +H -1.75877416 -0.89336735 0.80072796 0.00362104 -0.12636778 -0.37755227 +H -0.59195274 0.05092175 1.63597941 0.40330046 0.12230760 0.28229818 +H -1.87612832 0.87303221 0.81193322 -0.29543525 0.37321728 -0.19376485 +H 1.30356264 -1.09482408 0.02770553 -0.22048430 -1.02517915 0.18472360 +C -0.15129527 0.21845165 -0.55981994 -0.06729594 -2.57146525 2.20341206 +C -1.18861985 0.04205427 0.73048514 1.13172364 -0.26720250 -1.29470229 +O 1.21939266 -0.18279462 -0.20222241 -0.76715571 1.38998675 -0.41822249 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.09180450439453 pbc="F F F" +H 1.13300955 0.46708715 0.76276177 1.03576112 0.04802004 0.92431837 +H -0.69293243 0.74699223 1.08534276 0.44930002 -0.36055988 0.50029099 +H 0.81821704 1.58546543 -1.18012428 0.93372977 0.33544731 -0.37366375 +H -0.41650033 0.35037977 -1.65941322 0.22863010 -0.18615815 -0.20662868 +H -0.83827835 1.72227383 -0.72785312 -0.30282474 0.48561594 -0.07712927 +H -0.93724251 -1.35253322 0.02550396 0.86082339 0.17099854 0.34305489 +C 0.13193168 0.27056357 0.51267606 -1.52809763 -0.68770134 -2.12993813 +C -0.02753328 1.02095842 -0.88691866 -1.03090405 -0.93790841 1.07160199 +O -0.01961037 -1.19137013 0.38764867 -0.64641815 1.13224614 -0.05190638 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.112586975097656 pbc="F F F" +H -1.35410333 0.15580469 -0.56703180 -0.07699019 0.24168123 -0.10248405 +H 0.00708233 -0.33904868 -1.52004504 0.42007196 0.45401874 -0.07696688 +H 1.41723835 1.15369153 0.62089342 -1.25190461 -0.11627190 -0.69418126 +H 0.30983561 2.15927219 -0.39181197 0.04667753 1.00030446 -1.03357148 +H -0.38479862 1.41134012 0.92181057 0.18671785 0.26583678 0.67653668 +H -0.49144906 -0.97018695 1.16530800 0.70059365 -0.48247868 -1.18719220 +C -0.25569388 0.04113370 -0.51850736 0.03278933 -1.50504434 0.25659004 +C 0.36085185 1.24940217 0.13458653 0.69974846 -1.13832712 1.16771007 +O -0.04774451 -1.19385588 0.27377376 -0.75770390 1.28028059 0.99355894 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.20779800415039 pbc="F F F" +H 0.39011398 1.42051613 0.08234655 0.12012023 1.15005088 0.01328736 +H -0.98318678 0.49512902 1.04312587 0.42202550 0.65138227 -0.56829488 +H -1.52198565 0.49669540 -1.60572958 -0.01110829 0.27498266 0.57768458 +H 0.03796958 -0.06017435 -1.86905956 0.04778172 -0.13821062 0.47599256 +H -1.14365590 -1.06083190 -0.96041214 0.21147892 0.15195952 0.23222616 +H 0.76708996 -1.24367571 0.27008238 0.03597615 0.94941449 0.56870079 +C -0.17745320 0.53985602 0.23570947 -0.40649173 -2.34394264 0.84738934 +C -0.71980190 -0.03127981 -1.03826523 -0.11240545 -0.14634103 -1.30626738 +O 0.82808119 -0.38488355 0.79396963 -0.30737719 -0.54929572 -0.84071857 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.328208923339844 pbc="F F F" +H -0.54345185 0.22554527 -1.35897672 0.10510297 -0.12482920 0.32630596 +H 0.95295197 -0.61634153 -0.99714202 -0.05978660 0.28689837 0.31175065 +H 1.09730756 1.11496437 1.13151896 -0.22962363 -0.11805849 -0.10557447 +H 1.27167261 1.68991268 -0.49499664 0.10195295 0.29055595 -0.23958938 +H -0.29732364 1.92211413 0.31727564 -0.17787881 0.13307461 0.08686785 +H 0.03565761 -1.70729828 0.60264438 -0.69289470 0.55190736 -0.19901313 +C 0.12377619 -0.05006449 -0.49853149 -0.71185905 -0.83988237 -0.13396904 +C 0.53937793 1.23905921 0.17655660 0.29848066 -0.67035592 0.21699041 +O -0.65644586 -1.05828607 0.29208407 1.36650622 0.49068969 -0.26376903 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.131649017333984 pbc="F F F" +H 0.63984674 -0.33131149 1.36907017 -1.01450658 0.59016633 0.31037444 +H -0.25640482 -1.52531207 0.54915756 -0.11909601 0.82448661 -0.64943278 +H -1.91048372 0.52203596 0.86645591 -0.64610910 0.07036583 0.71174955 +H -0.58462781 1.48523593 0.19299345 0.20399740 1.35810864 -0.02351089 +H -1.59812438 0.46765384 -0.85814345 0.29539955 -0.10721742 0.16140643 +H 1.30631530 -0.90080100 -0.93371820 0.43821061 -1.14037156 -0.54330897 +C 0.00054693 -0.40604901 0.44521937 0.66847968 -0.93210852 0.18050104 +C -1.13115335 0.58338988 0.14340831 0.49637872 -1.42164719 0.00402871 +O 1.00009620 -0.11542675 -0.51658571 -0.32275441 0.75821722 -0.15180749 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.087890625 pbc="F F F" +H -0.59035480 -0.46227011 -1.39894331 -0.77029765 -0.36266255 -0.37557131 +H 1.04726374 -0.05290144 -1.01756608 0.25435182 0.33393115 -0.51617587 +H -1.26603603 1.10462832 0.58475977 -0.60977942 -0.00913692 -0.16330191 +H 0.33866802 1.19167972 0.97332639 -0.34858388 0.55768645 -1.06170428 +H -0.34073660 2.25507140 -0.43184218 0.22377627 -0.98243165 -0.10253090 +H 0.82391965 -1.62235808 0.06344899 -0.09780225 -0.34530479 0.62859720 +C 0.03563742 -0.10910228 -0.60103053 0.90765953 1.22970009 0.86248738 +C -0.33422971 1.22385943 0.03106388 0.59925848 0.10487205 1.54288387 +O 0.22328839 -0.98900843 0.50515991 -0.15858305 -0.52665389 -0.81468403 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.14990234375 pbc="F F F" +H -0.42185971 -1.50359035 0.40978828 0.44017875 1.23687553 -0.44903305 +H -0.89638102 -0.60491168 -1.03968883 -0.05535039 0.08821253 -0.05946673 +H -1.89764643 0.52891791 1.09144390 -0.08898792 -0.72839111 0.36430392 +H -0.26843664 1.13384140 1.50121868 0.40656728 -0.58941996 0.40403157 +H -1.13991082 1.63496935 0.19748475 0.51061970 -0.64585578 -0.49800792 +H 1.07546389 0.26876372 -1.34163451 0.03031575 -0.16716111 0.29919419 +C -0.30515212 -0.46014291 -0.12058745 0.62906259 -0.51293719 0.39348245 +C -0.87390566 0.65964717 0.72533715 -0.59412265 1.43833661 -0.62515438 +O 1.10862029 -0.24171309 -0.50555515 -1.27828312 -0.11965954 0.17064996 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.961700439453125 pbc="F F F" +H 0.87223446 1.36938703 -0.08310458 0.36389053 -0.46774012 -0.99970216 +H -0.46767053 1.27049434 0.75172168 -0.87540281 -0.23443912 0.58050692 +H -1.19380474 0.88373154 -1.57555652 0.20634201 -0.69676840 -0.14233470 +H -0.33382708 -0.84121877 -1.65952849 0.22841053 1.27061963 0.36100227 +H -1.73941040 -0.66551512 -0.74011976 1.22677958 1.33931112 0.38242814 +H 0.83915734 -0.31826806 1.66721129 0.47038507 0.59646785 2.04011416 +C 0.09188286 0.60271335 0.10050736 -0.17117906 -1.66669726 0.21380973 +C -0.79588723 -0.00977168 -1.01990509 -0.78228652 -0.44155133 -0.24929625 +O 0.65589797 -0.55222410 0.79346746 -0.66693902 0.30079752 -2.18652797 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.12220764160156 pbc="F F F" +H 0.15744247 -0.24862756 -1.46509027 0.58341050 0.26486033 1.34223962 +H 1.41951156 0.54787266 -0.33690888 -0.42012712 -0.52828109 0.22923683 +H -1.75096536 0.86881894 -0.33787742 1.57944310 0.08627384 0.53626657 +H -0.56272149 1.74961913 0.82150006 -0.01346146 -0.47345141 -0.22832972 +H -0.51855350 1.93730032 -0.90009016 0.37617606 0.30043399 -0.40129367 +H 0.06108690 -1.94015002 -0.04299810 0.21917330 0.99443924 0.31992856 +C 0.38565862 0.08835367 -0.34745836 -0.52180398 -1.37823486 -1.42498040 +C -0.62123573 1.17026114 -0.13897164 -1.86572337 -0.01217237 0.50497645 +O 0.25201762 -1.12856317 0.50763065 0.06291271 0.74613237 -0.87804431 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.148773193359375 pbc="F F F" +H -0.63854945 -1.45022774 0.00411815 0.24788108 0.71949065 -0.31093204 +H -1.03935301 -0.01623638 -1.14652491 0.44901308 -0.37172940 0.39440566 +H -1.83337748 0.59750783 1.15624082 0.65423632 -0.42354074 0.43129548 +H 0.06119363 0.35656169 1.70195675 -0.54614645 -0.01525478 0.37044030 +H -0.55321401 1.67721236 0.61080897 -0.01106866 -1.31681180 0.41446421 +H 1.04940701 0.26472124 -1.36000192 0.22934717 0.81712079 -1.31447840 +C -0.39517143 -0.36875522 -0.27953342 0.02535158 0.56373680 0.79561687 +C -0.72773379 0.56895757 0.96541160 0.19978106 1.03197432 -2.05479360 +O 1.02899039 -0.24044476 -0.57578099 -1.24839509 -1.00498581 1.27398133 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.21526336669922 pbc="F F F" +H -0.32874241 -1.31270301 0.58070070 -0.29582590 -1.04386437 0.65994501 +H 0.95377868 -0.90132409 -0.76256764 -0.82296377 0.01965948 1.17211282 +H -0.40323991 0.86868268 -1.40547466 0.05654911 0.63538814 -0.41849920 +H -1.16507232 -0.72983819 -1.68422258 0.06217757 0.25736189 0.14772584 +H -1.84694529 0.33190197 -0.39439589 0.79087526 -0.06138349 -0.41424432 +H 1.34140158 -0.05791176 1.37570333 -0.85886312 1.09511960 -0.55567157 +C 0.10011178 -0.55892438 -0.02060825 2.28944111 1.36415911 -0.84814459 +C -0.87370712 0.03547077 -0.92285269 -1.72286785 -0.23355561 0.15865970 +O 0.67194694 0.50633311 0.85253620 0.50147790 -2.03288484 0.09811628 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.16096496582031 pbc="F F F" +H -0.51690483 -1.25939190 -0.53308767 -0.07846959 0.13337643 -0.54466248 +H -0.74036843 0.38447040 -1.27304351 -0.46143049 0.76207209 -1.00972760 +H -2.01462626 0.23626383 1.01287222 -0.45034504 -0.08779044 -0.38956061 +H -0.58935457 -0.38203052 1.69411087 0.70512247 -1.21957636 1.00649238 +H -0.55064023 1.18992579 1.11848211 -0.16146244 0.13707525 0.07787552 +H 1.40361905 0.02463999 -1.32756329 0.03459538 -0.05539045 0.92575896 +C -0.35714820 -0.16089480 -0.46433634 1.72666788 -1.75907564 2.08954883 +C -0.93782318 0.17814203 0.88675743 0.28195468 1.90501130 -0.92165101 +O 1.16158581 -0.02525599 -0.36069080 -1.59663284 0.18429793 -1.23407412 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.246116638183594 pbc="F F F" +H 1.20766413 0.89737993 -0.14991932 0.07796100 0.38634437 -0.09204614 +H -0.04465484 0.91170788 1.20029640 0.35375822 0.16326483 0.27348387 +H -0.93602240 1.59714150 -1.10856366 -0.20938699 -0.35137597 -0.17256308 +H -0.88484991 -0.27107394 -1.35925460 0.22255954 0.10920484 -0.71142787 +H -1.86188340 0.36432272 -0.19276935 -0.70549417 0.14922394 0.69886440 +H -0.06826169 -1.52352893 0.49256909 -0.99262446 -0.35883549 0.13697365 +C 0.28306741 0.48177159 0.24196932 -0.87141860 -1.56806779 0.00271508 +C -0.93113267 0.57435894 -0.67385012 0.95632911 0.40193626 -0.20639527 +O 0.64947921 -0.91741049 0.39462146 1.16831636 1.06830502 0.07039532 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.086517333984375 pbc="F F F" +H 0.32973212 -0.92617190 1.18425643 -0.33135766 0.29973447 -0.07624899 +H -0.46674961 -1.52154481 -0.22528309 0.30597660 0.52752739 -0.34575665 +H -1.99777329 0.36327013 1.04063463 0.25712550 -0.29800880 -0.93810523 +H -0.78749686 1.45541739 0.70014036 0.95051265 0.89131027 0.69111973 +H -1.39494574 0.91834468 -0.67171758 -0.86398154 -0.05424924 -1.36930656 +H 1.66523814 0.34186879 0.10057928 1.61428928 1.03724742 1.84726775 +C -0.04593383 -0.56514823 0.19050504 -0.36390620 0.71271074 0.72351325 +C -1.17151499 0.55454588 0.28905070 0.55878127 -1.56136179 1.54991257 +O 1.08094478 -0.03189909 -0.49410048 -2.12743998 -1.55491042 -2.08239579 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.97551345825195 pbc="F F F" +H 0.08084915 -1.47936654 -0.20012264 0.60659719 -0.73778605 0.43005493 +H 0.58214575 -0.19537333 -1.40734434 -0.07469089 -0.38290364 1.13627899 +H -1.17784607 1.13631725 -0.65841556 -0.64335978 -0.28915316 -0.16249205 +H -1.84044647 -0.59426141 -1.07445276 -0.10914386 0.19385205 -0.27800962 +H -1.63969684 -0.03432003 0.55309409 -1.17904091 -0.13358426 2.20611382 +H 0.76678497 1.13557112 0.55223483 -0.61441541 2.83774281 -0.23192815 +C 0.16165790 -0.42100567 -0.34422484 0.91203290 1.36416173 -0.74393636 +C -1.27553582 0.05281625 -0.39843875 1.80650258 0.88551736 -1.28282404 +O 1.03949511 0.27828437 0.69831759 -0.70448166 -3.73784685 -1.07325733 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.090553283691406 pbc="F F F" +H 0.60349935 -1.14049315 -0.97059363 -0.27602291 0.12936758 0.05328660 +H 1.43228078 -0.40233195 0.44204846 -0.45398137 0.01188520 -0.44638145 +H -0.23021173 1.41539431 0.41400194 0.63441336 0.58602703 -1.67479253 +H 1.13421404 1.54805589 -1.04264522 -0.75747347 -0.10906870 0.71673453 +H -0.51848692 1.11915457 -1.41695857 -0.89834249 0.04065979 -0.43568647 +H -0.51820606 -0.09013560 1.42095399 -0.01991019 0.37757036 0.66835225 +C 0.46824777 -0.37850595 -0.17650671 0.36963931 0.59007585 0.53351361 +C 0.18638143 1.06636775 -0.62167025 1.47650290 -0.23250210 1.21219015 +O -0.61138242 -0.67079437 0.67183852 -0.07482511 -1.39401484 -0.62721670 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.07604217529297 pbc="F F F" +H -1.04779077 -0.54559326 -0.96381927 -0.38565382 0.57777512 0.60390317 +H -0.64160228 1.22134340 -0.63544488 -0.03682958 0.98289698 -0.54252571 +H -1.52218628 0.54375774 1.51258910 -0.74890447 0.09175886 0.20309341 +H -0.42722189 -0.86763215 1.61636066 0.01915704 -0.57445002 0.12858532 +H 0.18993291 0.82533658 1.73002768 -0.56500304 -0.69069976 -0.64976507 +H 0.96421403 -0.59166032 -1.65920115 -0.24237487 0.00511693 -0.32831702 +C -0.47375873 0.21148290 -0.36846256 1.94827390 -2.58026409 0.93799484 +C -0.57726407 0.12296065 1.23161769 1.22273815 1.11773515 -1.49966359 +O 0.94546700 -0.28804919 -0.74879789 -1.21140337 1.07013071 1.14669466 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.99425506591797 pbc="F F F" +H -1.17828298 -0.24002738 -0.85245150 -0.26932228 0.39794290 -0.46035227 +H -0.23432235 1.40270519 -0.66432321 -0.93521124 -0.61555457 0.65347224 +H -1.32726085 0.35122100 1.75023186 -0.93641794 0.70872712 0.32667464 +H -0.61249930 -1.07151592 1.12984204 0.14081714 -1.16253424 0.33650774 +H 0.40239686 0.35283324 1.45649898 0.70066988 -0.01427257 1.12910128 +H 1.52721858 -0.22704925 -0.20038374 1.65925157 0.36227623 1.79220235 +C -0.40777805 0.32252824 -0.31305206 0.79979587 0.44401133 -1.02600169 +C -0.55228537 -0.01257047 1.12590981 0.67125654 0.61101121 -0.62223399 +O 0.81028563 -0.26857257 -0.77522928 -1.83083951 -0.73160744 -2.12937045 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.13874435424805 pbc="F F F" +H 0.18483315 -0.79998571 1.37581789 0.05679686 0.57892716 -1.02964306 +H -0.28008831 -1.45758688 -0.23968510 -0.26371264 0.83633643 0.49012914 +H -1.97765076 -0.01073992 0.70319116 -1.78460240 -0.97439098 0.43797785 +H -1.10855246 1.39996040 0.95666695 0.28497761 0.15143649 -0.14310718 +H -1.37644839 0.91102350 -0.81592375 -0.15348546 -0.32336962 1.03676748 +H 1.47580159 -0.82991260 -0.94802541 -0.24454978 0.69595587 0.41746181 +C -0.02186530 -0.45663059 0.27594018 -0.00985307 -0.71164548 -0.16409060 +C -1.23347747 0.55569202 0.26462618 2.49808788 0.25525099 -1.42453146 +O 1.13648796 -0.02486450 -0.47081870 -0.38365901 -0.50850099 0.37903607 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.309120178222656 pbc="F F F" +H 0.65778464 0.75044930 1.08283556 0.31111571 -0.20772108 0.10349411 +H 0.26095733 -1.09295344 0.89084709 0.10685323 0.47739831 0.38116392 +H -1.66381395 0.40649387 1.36441898 -0.21596330 -0.16655420 0.61365509 +H -1.38104343 1.36172736 -0.03647131 0.10054459 -0.52108407 0.03393868 +H -1.85591197 -0.33235022 -0.22644038 -0.56642371 -0.80350518 -0.61001623 +H 1.39557076 -1.02558887 -0.66863447 0.42331123 -0.54537582 -0.14143601 +C 0.23451114 -0.05579605 0.46108580 -0.80071193 -0.54893988 -0.31103322 +C -1.26955342 0.31101525 0.36781678 1.34976375 1.46518505 -0.33892810 +O 0.93988395 -0.19595668 -0.77386427 -0.70848972 0.85059702 0.26916188 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.18918228149414 pbc="F F F" +H -0.45993605 0.53402156 1.21825111 0.09176334 0.51648146 1.25913584 +H -1.48280597 -0.18809392 0.15114829 -0.68141621 0.07589768 -0.61825395 +H 1.17337739 1.41153395 -0.40397170 -0.33784822 -0.34327382 0.16308275 +H 0.20648339 0.70667797 -1.64687109 -0.10163268 -0.11570267 -0.93388110 +H -0.42854416 2.13993597 -0.62661880 0.46046457 -1.53925109 -0.13934147 +H -0.00176250 -1.78479004 -0.28631827 0.52394021 1.38688588 1.20599365 +C -0.44073403 0.09398310 0.25249502 -0.08190025 -0.36907393 0.44951680 +C 0.12501083 1.09463346 -0.65155941 0.10958146 2.22144246 -0.07912758 +O 0.29951957 -1.06999636 0.40002015 0.01704785 -1.83340609 -1.30712497 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.16188049316406 pbc="F F F" +H 0.22230434 1.63279831 -0.15974204 -0.17297275 -0.96192473 0.18577419 +H 0.86136681 0.38653415 1.08504486 0.05758010 0.66367280 -0.66440809 +H -1.60799217 0.41602620 1.42846072 -0.18656337 0.78043568 0.75892222 +H -1.78430521 -0.32706434 -0.07518617 -0.06256943 -0.18103701 -0.39336053 +H -0.65434641 -1.00368667 1.13886285 -0.32233173 -0.45902297 0.08875877 +H 0.38516769 -0.45708898 -1.65801251 0.02045907 0.44877148 0.97783732 +C 0.20396215 0.52268147 0.16557202 0.85866737 0.38112122 0.41225699 +C -1.03339171 -0.08745732 0.68276143 -0.57607836 -0.49915963 -0.33046976 +O 0.78498602 -0.36760870 -0.74768281 0.38380900 -0.17285675 -1.03531122 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.10536575317383 pbc="F F F" +H -0.66839451 -1.32526028 0.31144014 0.42346218 0.17743930 -0.06609213 +H -0.87718171 -0.32777312 -1.10691547 -0.03258510 -0.17326447 -0.23277754 +H -1.87231135 0.42121702 0.67584252 -0.02022368 0.68083590 0.50760597 +H -0.29697803 0.74370432 1.62179232 -0.41240785 0.03661964 -0.25239742 +H -0.70437342 1.78936481 0.17239648 -0.09812444 -1.40924418 0.34281227 +H 1.27734375 0.53644168 -0.36421263 0.63349485 0.84435415 -0.03678557 +C -0.33511743 -0.35450369 -0.14110857 0.99045599 -3.03835440 -2.65848899 +C -0.79963523 0.70824522 0.61686915 -1.16714633 3.57568216 2.15014601 +O 1.04972804 -0.38141939 -0.43970183 -0.31692570 -0.69406843 0.24597748 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.71991729736328 pbc="F F F" +H 0.94936466 -0.07328943 -1.28688645 -0.42856047 -0.07997841 0.71098131 +H 1.27900732 0.62100685 0.46435162 -0.60182941 -0.39387724 -1.70857692 +H -1.30689466 0.81313694 -1.10847020 -0.31259936 0.45084947 -1.33025110 +H -1.54448974 0.86908054 0.44518307 0.36788398 -0.42950827 0.96351665 +H -0.50368422 2.06107283 -0.11290810 0.82899874 2.59658194 -0.09499387 +H -0.39195374 -1.00987840 1.22345853 1.58606696 0.39975649 -2.16393948 +C 0.49536812 0.06768304 -0.25883231 1.10091496 4.08202076 2.03908420 +C -0.71967560 1.07480729 -0.25068209 -0.43911088 -3.42091227 -0.53953409 +O 0.26399750 -1.06446505 0.40613246 -2.10176468 -3.20493293 2.12371302 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.09542465209961 pbc="F F F" +H -0.35171014 -1.23860943 0.78162998 -0.09286402 0.35349351 -0.34964344 +H -0.89992207 -1.02311003 -0.84587514 -0.21300642 0.38663769 -0.54876161 +H -1.89754415 0.72374153 0.53332204 -2.11412406 0.05731208 0.27586073 +H -0.46503380 0.94976103 1.47013557 0.61122411 0.42207772 1.38594162 +H -0.61124974 1.68462539 -0.21108913 -0.18321553 -0.60750276 0.75422192 +H 1.38375020 -1.13156581 -0.80640858 -0.09674357 0.73621285 0.32522589 +C -0.37693313 -0.48054373 -0.06296617 2.36051440 -0.08746529 1.26565552 +C -0.87112123 0.83819431 0.51595408 1.37919950 -0.20678508 -2.87933612 +O 1.11587191 -0.26636687 -0.39812335 -1.65098429 -1.05398083 -0.22916472 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.195072174072266 pbc="F F F" +H -1.20407844 -0.20290366 -0.79603624 -0.48951370 -0.49672294 0.02205214 +H 0.43397889 -0.27202615 -1.43540001 -0.11875404 0.08095792 0.39194062 +H -0.92860657 1.46455991 0.79329157 0.59013140 0.14199448 -0.81860524 +H 0.84844530 1.80163693 0.52674693 -1.02731180 -0.79218960 -0.91556859 +H -0.33209759 1.90583551 -0.96052092 -0.00088479 0.18801695 0.59182751 +H 1.11719620 -1.41403484 0.26118848 -0.04363220 0.02398528 0.01831934 +C -0.16735581 -0.13545600 -0.49191698 1.23105526 0.69379926 0.46720457 +C -0.10821734 1.37290263 -0.00393845 0.26737517 -0.48520294 0.78277403 +O 0.21091472 -1.13587058 0.47371089 -0.40846542 0.64536178 -0.53994417 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.150455474853516 pbc="F F F" +H -0.32362112 -0.14867784 -1.44442940 -0.19811870 -0.57824093 -0.87419754 +H -0.20780151 1.30655897 -0.52683109 0.43788254 1.19668174 -0.34342611 +H -1.20843923 0.61122775 1.49191213 -0.02623620 -0.80891836 -1.29750717 +H -2.21425056 0.04831469 -0.02989157 0.54044092 0.03904148 0.52355552 +H -1.14750361 -1.07564795 0.83200109 -0.02674188 -1.20965457 0.46485963 +H 1.88812280 0.45175087 -0.12007371 0.64662582 1.09315121 -0.20923918 +C -0.13024573 0.24891722 -0.48168883 0.89549947 -0.30442122 1.81899726 +C -1.23677599 -0.06797044 0.53608209 -0.05036035 1.37433457 -0.02506423 +O 1.22860217 -0.21112122 -0.05360185 -2.21899152 -0.80197370 -0.05797820 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.944610595703125 pbc="F F F" +H -0.26223934 -1.16456175 0.96429271 -0.17502180 0.05987357 -0.96616626 +H 0.67303199 -1.25327516 -0.57727122 0.74327660 -0.43287122 -0.30007938 +H -0.55284941 0.87162542 -1.43118596 -0.77530330 -1.11451960 0.38591385 +H -1.87018061 -0.53204900 -1.19269252 0.25476849 -0.27111331 -0.32496536 +H -1.49502802 0.57640511 0.12523855 -0.22530660 0.09396864 -1.18189943 +H 0.35906333 1.30071318 0.69329977 0.93897372 -1.45441258 -0.06042467 +C 0.05259300 -0.61427349 0.01767353 0.70157486 0.73382807 1.67500508 +C -1.03021741 0.03379804 -0.78466767 0.16669634 2.04889750 1.71422660 +O 0.93216962 0.44833827 0.66513222 -1.62965846 0.33634907 -0.94161034 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.06693649291992 pbc="F F F" +H -0.70867413 -1.40105057 0.36126965 0.16360191 0.59745532 -0.44544894 +H -0.84443343 -0.21691877 -1.13109469 -0.16836886 -0.87142467 -0.44410437 +H -1.45680499 0.82080781 1.38907349 -0.78413481 -0.35976720 0.40303648 +H 0.09715190 1.30590200 0.98460507 0.50707197 -0.02304215 0.19569795 +H -1.08668125 1.54583621 -0.20493662 -0.26941493 0.13948275 0.13745499 +H 1.07107162 -0.70961398 -1.22858274 0.75833875 -0.05320106 -0.01975962 +C -0.40353262 -0.43389323 -0.15351300 0.90157455 0.24828260 0.68094677 +C -0.77760088 0.81788599 0.56113285 0.34054554 0.84865046 -0.08715132 +O 1.07109416 -0.37308744 -0.31672978 -1.44921422 -0.52643621 -0.42067200 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.12384033203125 pbc="F F F" +H 0.01817897 -1.49328494 -0.05659591 0.48124743 1.50506687 -0.49265805 +H 0.65538251 -0.36167884 -1.32732689 0.15774515 0.21649557 0.01917917 +H -1.43782163 1.20853281 -0.59925377 0.42062783 -0.23891635 0.18923904 +H -1.65486801 -0.39125618 -1.16463470 -0.95074999 -0.94645464 -1.27552187 +H -1.65917587 -0.14666268 0.55294853 -0.52732742 0.00654209 0.53473997 +H 1.07995844 1.14972806 0.49569935 -0.10360474 -1.43172717 0.34586483 +C 0.18310152 -0.32337916 -0.32020968 -0.47388831 -3.28661060 -0.84732312 +C -1.20426893 0.12925155 -0.38454741 -0.27572489 1.64288330 0.58223450 +O 0.95541656 0.14781761 0.66130334 1.27167499 2.53272080 0.94424552 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.79163360595703 pbc="F F F" +H -0.04255421 1.56668818 0.01788702 0.90233904 -1.68705463 -0.21636039 +H 1.05471754 0.56116134 1.04669380 -0.27766058 -0.51718694 -0.58819216 +H -1.55880034 0.81087196 1.29496253 0.16416897 -1.24243307 0.06280311 +H -1.58161366 -0.47022325 0.01190296 -1.80351579 0.23246089 -2.53434706 +H -0.97167671 -1.04636991 1.19406116 0.41020826 -1.23890114 2.28552198 +H 1.59856522 -0.06954515 -1.16356325 -0.13260414 0.03593200 0.13092482 +C 0.26468632 0.40615723 0.24422495 -0.28330469 2.24117470 -0.51733828 +C -1.05550230 -0.07565805 0.80595040 1.38648915 1.56176805 0.08869493 +O 0.68818450 -0.33341008 -0.93968254 -0.36612013 0.61424017 1.28829288 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.06905746459961 pbc="F F F" +H 0.47758278 0.61857837 -1.24618781 0.63154602 -0.06268625 -0.48961931 +H 0.01664029 1.54355824 0.11271945 0.22952263 0.71139199 0.82560903 +H -1.22543061 -1.25839901 -0.46621364 -0.04015766 1.42771029 -0.50656891 +H -1.85391831 0.01138291 0.59865588 0.21431868 0.14520711 -0.43590584 +H -1.65393519 0.58810729 -1.13144588 -0.55281579 -0.75342143 -0.04126304 +H 1.94995213 -0.19628181 0.31692055 -1.46945560 -0.30729958 0.41944453 +C 0.17142476 0.53506911 -0.21118893 -1.11257362 -2.49182987 -0.08899149 +C -1.27537262 -0.10714728 -0.35671574 0.94619852 -0.05081707 1.03019202 +O 0.97287863 -0.40366989 0.54070151 1.15341699 1.38174438 -0.71289682 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.28339767456055 pbc="F F F" +H 0.24758257 -0.92822391 1.25464034 -0.05834983 0.49550164 -0.70361662 +H -0.41986144 -1.27777207 -0.36595082 -0.13507248 -0.44151685 -0.10428923 +H -2.00712609 -0.12329668 0.72539151 0.00332195 0.21774343 0.13338450 +H -1.08242631 1.33706737 1.05063272 0.24979962 0.68743432 0.46350890 +H -1.53627825 0.83996123 -0.60546941 -0.07803696 0.43865421 -0.74502826 +H 1.62701762 0.67643887 -0.27870485 -0.05335983 0.35763618 0.48313811 +C -0.03179303 -0.46380234 0.23690787 0.53755593 0.33876354 0.21850570 +C -1.18846011 0.53466594 0.35732582 0.12144786 -1.58003402 0.22344854 +O 1.11575234 -0.08631387 -0.55826092 -0.58730620 -0.51418257 0.03094837 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.17845153808594 pbc="F F F" +H -1.13143122 -0.78159052 -0.66933954 -0.05423543 0.58536959 0.06489049 +H -0.82435703 1.13563550 -0.75330025 0.03172422 -0.94318902 0.10500482 +H -1.40075326 0.32629916 1.67528307 0.30437887 -0.04503049 -0.09360127 +H -0.08917021 -0.89786512 1.36175716 0.01192150 0.02950908 0.56750113 +H 0.34244251 0.81305259 1.59958088 0.30147767 0.38189006 -0.02311657 +H 0.64574999 -0.75087041 -1.44186890 0.32587051 -1.38692725 -1.84742212 +C -0.50973302 0.09957718 -0.36074263 0.58370459 1.06783116 1.32905161 +C -0.40550807 0.14484778 1.20704710 -1.10212517 -0.80743146 -1.09198236 +O 0.84182662 -0.17379744 -0.74695879 -0.40271699 1.11797833 0.98967433 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.2337532043457 pbc="F F F" +H -0.55503523 1.25074482 0.77258784 0.60494196 0.57968318 0.17868312 +H -0.91845751 -0.37536076 1.12805080 0.21636276 -0.00565819 0.05378352 +H -1.86949515 0.47977856 -1.07794178 0.23675317 -0.26136696 -0.00954245 +H -0.14065497 0.50648063 -1.64202893 -0.15190284 0.29897410 -0.20716713 +H -0.74248308 -1.05442584 -1.22555923 -0.48828465 0.67311913 0.23248483 +H 1.43908560 -0.08066454 -0.28048787 1.32863665 0.61353862 -2.49118519 +C -0.29593113 0.24552613 0.44090691 -0.48242593 -1.27906895 -0.06969926 +C -0.85715353 0.04417224 -0.93890971 0.54044050 -0.66165125 -0.36748075 +O 1.04113448 -0.26334199 0.52034479 -1.80452144 0.04243051 2.68012333 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1772346496582 pbc="F F F" +H 0.79839706 -0.02013980 -1.30097580 0.24818462 -0.29681009 0.13210431 +H 1.48666537 0.69434744 0.21900433 -0.60612148 -0.38632303 -0.06045058 +H -1.59543419 0.39793083 -0.68294728 0.93916166 0.75637925 0.13275434 +H -1.03883982 1.26253366 0.80856633 0.19350678 -0.45905223 -0.49919018 +H -0.60612065 2.04841876 -0.59915233 0.01197524 -0.17222559 -0.59208912 +H -0.38577902 -0.88672221 1.20657825 0.82712519 -0.15069062 -1.11727083 +C 0.58048350 0.17473058 -0.23576914 -1.31454849 -0.41606307 0.33615938 +C -0.71361017 1.00579262 -0.25916940 -0.48765445 0.03244755 1.17736495 +O 0.18436360 -1.10657597 0.39353073 0.18837130 1.09233785 0.49061787 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.064273834228516 pbc="F F F" +H 0.49078825 -0.96791571 -1.04088557 -0.45932427 -0.10807136 0.62504888 +H 1.41182303 -0.49462011 0.26541150 0.74186498 0.16241676 0.76695979 +H 0.39722344 1.70316470 0.22821823 -0.38783270 0.04141335 -0.97787374 +H 0.95162618 1.41694629 -1.43920684 0.30112773 -0.17452066 -0.36299640 +H -0.74853361 1.10384762 -1.00942445 -1.65697312 0.37305138 -0.69148099 +H -0.56867528 -0.21833080 1.64278841 -0.04805896 -1.17263091 -2.31496382 +C 0.43259934 -0.29110345 -0.12292280 -0.37030631 -1.62520885 -1.63364816 +C 0.24392404 1.04656553 -0.70769185 1.34807253 1.16587675 2.65801573 +O -0.62978148 -0.72742885 0.70878321 0.53143024 1.33767354 1.93093896 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.157310485839844 pbc="F F F" +H 0.49859813 -0.45932370 -1.37894857 0.14168051 -0.24774289 0.62102199 +H 0.94271082 -1.17711627 0.34546798 -0.21215193 0.34114826 -0.56354105 +H -0.11299770 1.78658581 0.41510767 0.75926477 -0.94774628 -0.71049428 +H 1.23514032 1.04052997 1.23432934 -0.03883437 -0.10678467 -0.87587106 +H 1.42268026 1.39157152 -0.57422441 0.45791581 0.58382535 -0.14786312 +H -1.55034566 0.18404335 -0.14999197 0.93574703 -1.08841324 0.20294461 +C 0.34961507 -0.41842833 -0.24944805 -0.17326561 1.14270723 0.16802588 +C 0.76223862 1.04357386 0.19777521 -0.77355951 -0.28186524 1.37859488 +O -0.98817855 -0.64366174 0.04561086 -1.09679651 0.60487151 -0.07281789 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.179622650146484 pbc="F F F" +H 0.10798294 -1.01824415 0.95314550 0.19743511 -1.14389253 1.65015364 +H -0.78625536 -1.09558618 -0.56296903 -0.32667619 -0.10687610 0.32680708 +H -1.49128830 1.32317746 -0.32791734 0.63473058 -0.97095191 1.07941198 +H -1.68614542 0.54831725 1.29786742 -0.37880075 -0.12050468 0.58850169 +H -0.24186487 1.54005516 0.84554434 0.39106536 0.37051862 0.62336451 +H 1.28511345 0.61904734 -0.52745336 -0.03875834 -0.80309004 -0.16426376 +C -0.18310437 -0.46986958 0.12398291 -0.38932282 0.32994562 -1.63671672 +C -0.93692654 0.76202345 0.56465316 -0.30485168 0.85388678 -2.51857281 +O 1.01792240 -0.34016716 -0.62268233 0.21517861 1.59096456 0.05131471 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.965213775634766 pbc="F F F" +H 1.26452911 0.98846841 0.02272929 -0.23247543 -0.08397007 0.07939127 +H -0.13996787 0.79607749 1.16535187 -0.26382178 0.92495084 1.55622697 +H -1.64944255 1.06161404 -0.33201370 -0.72597808 0.19050805 0.10707460 +H -0.66181016 0.91604763 -1.78647995 0.56642401 0.59661722 0.06891144 +H -0.95764571 -0.53006238 -0.98011541 -0.48805827 1.15956044 0.30099151 +H 0.94508404 -1.07166362 1.29742265 -0.81604111 0.07092106 -1.64946985 +C 0.29393744 0.48785290 0.26384723 0.63966697 -1.16064274 -1.13550842 +C -0.78373873 0.58673030 -0.74870378 -0.37328196 -1.63895619 -1.38399601 +O 0.44318128 -0.94288814 0.40260509 1.69356573 -0.05898875 2.05637836 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.083187103271484 pbc="F F F" +H -0.11736089 -1.28249347 0.80036253 -0.49110839 0.44264734 -0.54724038 +H -0.80614871 -0.94471705 -0.91126347 0.26273668 0.06418556 0.41330296 +H -1.91107130 0.64318830 1.15354264 0.43362844 -0.04087278 -0.16058247 +H -0.16054371 1.20034182 0.99554086 1.05865753 1.21614897 1.48683751 +H -1.20811892 1.53955460 -0.34999198 0.03311116 -0.95741111 1.00062358 +H 1.66420519 -0.16061258 0.29807547 -0.23216701 -0.05109027 -0.32265258 +C -0.24444062 -0.51800913 -0.04047547 -0.34249789 0.13624474 0.48897412 +C -1.00481844 0.80721277 0.53364462 -0.14291897 -1.10408926 -2.71836972 +O 1.09770846 -0.27989888 -0.49535254 -0.57944155 0.29423699 0.35910699 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.11373519897461 pbc="F F F" +H 0.21366085 1.44388795 0.41498259 -0.30330577 -0.38092381 0.23934662 +H 0.07758629 0.00686390 1.51170611 -0.56740546 -0.01792878 0.57428169 +H -1.27693391 0.77519697 -1.10269487 -0.01153487 0.10661880 -0.60776514 +H -1.20351803 -0.94012135 -0.87156069 -0.30245584 -0.94420958 0.01575915 +H -2.14968514 0.32962009 0.24361902 0.07378881 -0.82086354 -0.17168665 +H 1.08192790 -0.05283832 -0.94962567 0.41124249 0.07320286 -1.31259394 +C -0.00527526 0.33689037 0.48572493 0.73040116 -0.31889558 -0.74356246 +C -1.26545668 -0.01500013 -0.34953946 0.44463804 2.14116049 1.23076129 +O 1.15905631 -0.34017873 -0.05475994 -0.47536868 0.16183923 0.77545929 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.05584716796875 pbc="F F F" +H 1.19939137 0.60612690 -0.44378665 0.78747129 0.10619503 -0.05612020 +H 0.23565488 1.17764926 0.96966571 0.19316107 -0.69799435 -0.49186945 +H -0.84007525 -0.32318664 -1.43967485 0.13967003 0.96802461 -0.24894318 +H -1.81212831 0.65231854 -0.45649090 -0.02984263 0.37757882 0.27466393 +H -0.62627298 1.60020828 -1.50102794 -0.08268401 -0.95773149 0.53333718 +H -0.19387662 -1.46234047 0.43898192 -3.01220226 -2.21298599 -1.16290987 +C 0.30580345 0.40327165 0.12150545 0.05664581 0.28429204 1.30289984 +C -0.78684801 0.66535860 -0.85759151 -0.53982925 -1.25648737 -0.73535943 +O 0.48940384 -0.94410771 0.70581114 2.48760986 3.38910913 0.58430117 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.259979248046875 pbc="F F F" +H -0.12780376 -0.69073582 1.39290583 0.04498825 0.04939619 -1.09443951 +H -0.70513570 -1.30181491 -0.31139439 0.05230401 0.54866928 0.61340326 +H -2.00693536 0.72762829 0.55261672 -0.45581293 -0.24176073 -0.32132709 +H -0.70010930 1.74593604 0.67472708 0.60625815 0.07884327 0.17927733 +H -0.97455752 1.15204120 -0.96356696 -0.40020293 -0.00815687 0.22384807 +H 0.97884309 -0.25026563 -1.19869602 -0.01498100 0.23885688 -1.50016570 +C -0.20273270 -0.44872296 0.26294968 0.14288253 -0.01799379 0.39519870 +C -1.02024996 0.86822689 0.11276854 0.65595567 -0.64074534 -0.33387643 +O 1.14077103 -0.40212861 -0.29128560 -0.63139182 -0.00710891 1.83808124 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.2613525390625 pbc="F F F" +H -0.20290910 0.38645238 -1.46244097 -0.21508244 0.20308119 0.56606865 +H -0.03362699 1.54086936 -0.06965285 0.07261518 0.17670228 0.05727759 +H -0.96741033 -0.31641316 1.59644186 -0.24671672 0.25537091 -1.62031960 +H -2.27625704 0.03668657 0.34594560 0.33943850 0.58845973 -0.11829457 +H -1.28713083 -1.29729915 0.11967940 0.33754456 -0.17309362 -0.07529756 +H 1.58047342 -0.47358945 -0.90046757 -0.42505294 0.32783645 0.75477749 +C -0.06559603 0.47780716 -0.33780286 -0.60107374 -0.91290689 -0.35479546 +C -1.20672858 -0.24624898 0.43431422 0.39357129 -0.34458095 1.33091307 +O 1.15583563 -0.16615722 -0.04911015 0.34475622 -0.12086907 -0.54032946 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.29178237915039 pbc="F F F" +H 0.91244197 0.99991053 0.73176575 -0.38247505 -0.46016264 -0.18168017 +H -0.77515584 0.62214071 1.07571030 -0.63779151 0.32386377 0.27895650 +H -0.34027782 1.91347194 -1.14984214 0.33479291 -1.32690620 -0.00040185 +H 0.35712811 0.19129249 -1.81404722 -0.48132122 0.79111248 0.78455555 +H -1.36053073 0.45254761 -1.27932668 0.44814980 -0.00625832 0.01971571 +H 0.15409358 -1.16634929 1.53224921 0.17733639 -0.09573984 -0.87091410 +C 0.01255054 0.37770012 0.38719812 1.29467010 -0.21278375 -0.26065674 +C -0.30041802 0.75103939 -1.04467988 -0.47825938 0.26270887 -0.46227562 +O 0.28233239 -1.03725147 0.55048817 -0.27510223 0.72416556 0.69270086 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.037776947021484 pbc="F F F" +H 0.96516812 -0.33228186 -1.28895855 -0.58682549 -0.06634129 0.04685815 +H 1.16606653 0.74165446 0.10405645 1.37774122 0.10418715 0.19206834 +H -0.59194696 1.60894394 -1.22245324 -0.18732312 1.29639411 -1.77828598 +H -1.67219210 0.48192069 -0.23891138 0.38951689 0.23214290 -0.61250919 +H -0.71586919 1.70119441 0.53590089 0.33113840 -0.54027861 -0.72694671 +H 0.85357594 -1.64271033 0.49529442 -0.41896778 0.15254024 0.33817011 +C 0.48782420 0.05380664 -0.36551985 -0.97155344 0.09207213 1.82185721 +C -0.69488925 1.02053571 -0.38087708 -0.88533700 -1.42315912 2.14924002 +O 0.15507822 -0.96779591 0.66206515 0.95161033 0.15244257 -1.43045211 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.158164978027344 pbc="F F F" +H 0.31816244 0.14452600 1.37647557 0.57121634 -0.43004936 0.27127248 +H -0.23831965 -1.35139012 0.55610216 -0.38190529 -0.87461460 0.19963118 +H -1.88750529 0.05489248 0.82359827 -0.29719514 0.52670825 -0.33794242 +H -1.08996868 1.61655414 0.51238221 0.27808908 -0.06675945 0.02311694 +H -1.60323930 0.66992581 -0.89396566 0.36252117 -0.39770311 0.46832529 +H 0.89879978 -0.28727642 -1.40954208 -0.79179513 -0.12729183 -1.18937409 +C 0.01193100 -0.32288566 0.43166137 0.51193964 1.56465805 -1.21921778 +C -1.16713226 0.58135724 0.14491913 -1.04555845 -0.46481761 -0.07442042 +O 1.09406924 -0.24750277 -0.49363402 0.79268789 0.26986977 1.85860896 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.24161911010742 pbc="F F F" +H 0.68660885 0.49559763 1.28837276 0.03230508 0.09270695 -0.14593008 +H -0.98706412 0.75487256 0.83931172 -0.52043724 0.12184793 0.14600123 +H -0.34891057 1.73289192 -1.07261956 -0.28717527 0.34107730 -0.38269621 +H 1.32444668 1.31833196 -0.87915492 0.42991453 0.10517099 -0.05507354 +H 0.24878167 0.12207148 -1.59131861 -0.11772205 -0.36047402 -0.58194637 +H 0.53472072 -1.56434572 0.44453964 1.16173100 -0.54396284 0.12913671 +C -0.05528554 0.35630235 0.47668388 0.34518653 -1.79168391 -0.05315341 +C 0.32028383 0.90862101 -0.86900246 0.06826679 0.32896167 0.79331863 +O -0.29088444 -1.12980807 0.35567576 -1.11206937 1.70635617 0.15034299 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.21242141723633 pbc="F F F" +H 0.84122097 0.58487809 -1.06724954 0.00556771 0.05209345 0.45664716 +H -0.01841708 1.49229193 0.22423053 -0.02270328 -0.21002375 -0.03590023 +H -1.67434931 0.47434360 -1.52266598 0.68560982 -0.46028227 0.29807565 +H -1.00431812 -1.21206057 -0.96714193 0.07938159 -0.12833236 -0.38173550 +H -1.86174965 -0.12920724 0.15787154 0.66273946 -0.18268323 -1.11952627 +H 0.48947492 0.03334466 1.61591470 0.49595249 -0.52549005 -0.14159897 +C 0.16868588 0.46786246 -0.17023061 0.56613672 -0.20951860 -1.28797793 +C -1.11815667 -0.14967249 -0.75779951 -1.15908909 0.75543433 2.24845219 +O 0.91607070 -0.31730321 0.79488671 -1.31359541 0.90880239 -0.03643608 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.25724792480469 pbc="F F F" +H -0.44728652 0.60284299 1.22761893 -0.34317049 0.27925834 0.34914088 +H -1.36723220 -0.59332013 0.21072909 -0.11442275 0.01329276 0.14026916 +H -0.85730404 1.87175918 -0.63465297 0.08258283 -0.42767709 -0.18578316 +H 0.77340764 1.25954711 -0.76504487 -0.16426149 -0.12424475 -0.53386247 +H -0.65934753 0.53229511 -1.82505310 0.49839520 0.10387421 0.33130589 +H 0.44736433 -1.69245350 0.30811679 -0.70074046 -2.60538530 -0.56936479 +C -0.45757788 0.02310747 0.30806690 0.48127386 -0.75498754 0.24195389 +C -0.28349811 0.92237508 -0.84485084 -0.21452069 1.01220489 -0.10703188 +O 0.68921334 -0.83464485 0.49609205 0.47486401 2.50366449 0.33337232 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.16668701171875 pbc="F F F" +H 1.32841802 0.60740465 0.46938854 -1.26942289 0.07081670 0.08482945 +H -0.39557299 0.70456243 1.33976007 0.74647266 -0.57155740 -0.77053428 +H -0.14215858 0.36128426 -1.83463037 -0.37752098 0.88774270 1.59063470 +H -1.58449900 0.76534057 -0.74038917 0.51823550 0.29557729 -0.11083281 +H -0.12794854 2.04310441 -0.87038398 -0.72909033 -1.54842210 -0.03567400 +H 0.80230725 -1.39874303 -0.28180012 0.23307621 -0.06958977 -0.29930285 +C 0.19202305 0.29560998 0.41792962 0.87995636 0.66364592 0.13836062 +C -0.47082311 0.90932488 -0.81513822 0.69764411 0.28666726 -1.10577750 +O 0.21675745 -1.09885716 0.41901806 -0.69935048 -0.01488060 0.50829679 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.118804931640625 pbc="F F F" +H 0.53515613 1.44856274 -0.39321142 -1.15962005 -1.49310017 0.98106074 +H 0.05051904 0.93498057 1.25994575 -0.01451071 -0.45772183 0.02786794 +H -1.97309482 -0.40521792 0.43981376 -0.27138111 -0.07022931 0.53806472 +H -1.86047494 0.85462427 -0.84318417 0.30577320 -0.44256514 0.28682470 +H -1.09915912 -0.80905598 -0.97679740 -0.09506746 -0.03407435 -0.36206698 +H 1.20517969 -0.63753670 -0.85983819 -0.00797161 0.07732156 1.02682471 +C 0.08839181 0.48271561 0.24974233 0.57609701 1.91741645 -1.73543787 +C -1.32224679 0.02606908 -0.30368409 1.17234373 0.69549733 -0.13446556 +O 1.12412250 -0.46937618 0.12700813 -0.50566310 -0.19254488 -0.62867230 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1517333984375 pbc="F F F" +H 0.92428190 -0.10735104 -1.18993652 -0.23333575 0.44789112 0.42420959 +H 1.16554499 0.84158689 0.41149220 -0.02821866 -1.02509558 -0.37445974 +H -1.44273829 0.86893684 -1.08725214 0.22082818 0.02120192 -0.38737789 +H -1.33822823 1.09760463 0.56000686 -0.60132217 -0.31333214 1.50705147 +H -0.21399735 2.01352620 -0.26493531 -0.49514008 0.35025039 -0.62858164 +H 0.01260335 -1.06267071 1.30230665 -0.15506828 0.22364548 0.54564881 +C 0.45441097 0.16143377 -0.19756737 1.22822416 -0.66222644 0.60829204 +C -0.71126169 1.02660239 -0.28345099 -0.14533639 0.99778831 -1.03918290 +O 0.24898311 -1.12199736 0.37800267 0.20936909 -0.04012299 -0.65559936 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.9841423034668 pbc="F F F" +H 0.09067214 -0.60372180 -1.25219560 -0.46504688 -0.46094528 -1.42813635 +H 1.42088604 0.20008162 -0.49868277 -0.94153082 0.00587571 0.31104994 +H -0.30699417 1.65664852 -1.24646235 -0.01422140 0.52028114 -0.67153919 +H -1.62103784 0.92771709 -0.38514778 -0.47710538 0.49560592 0.79872143 +H -0.02730126 1.87499952 0.45147696 -1.37696433 -0.10014243 0.07055208 +H -0.63817215 -1.45237148 0.61663508 0.97590184 0.36205786 0.11493669 +C 0.30854937 -0.08018395 -0.35982025 0.97986692 1.20766687 -0.01255488 +C -0.58830714 1.24900377 -0.29200858 2.57998037 -1.73059988 0.05293664 +O 0.27811217 -1.04153156 0.63512838 -1.26088047 -0.29980004 0.76403368 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.16456604003906 pbc="F F F" +H 0.68908334 1.36016321 -0.32532719 -0.57538795 -0.83011997 0.26391140 +H -0.51781327 0.94360149 0.95036465 -0.58767104 0.47006643 -0.26336828 +H -1.23695958 0.92309296 -1.52914059 0.01227165 -1.20604038 0.66872483 +H -0.33414212 -0.56386900 -1.83414400 -0.34639245 0.13750629 0.87898529 +H -1.80589056 -0.66114938 -0.66458958 0.76653200 0.42932439 -0.08161445 +H 1.43801570 -0.75217897 0.31405899 1.90450966 -1.03915787 -1.50618696 +C 0.00822983 0.51094770 0.09216145 0.66720414 0.29665512 0.42522851 +C -0.89497375 -0.05698301 -0.97189426 -0.25818083 1.05947268 -1.44153154 +O 0.77697664 -0.41961125 0.85500145 -1.58288515 0.68229330 1.05585122 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.17822265625 pbc="F F F" +H -0.07358462 -1.41361403 0.76837456 -0.05546547 1.08958340 -1.10858631 +H 0.65799212 -0.96276224 -0.85884506 0.29195452 -0.39573163 -0.23605636 +H -0.79041332 0.96104932 -1.25512874 0.16309641 0.20273072 -0.58533221 +H -1.72755873 -0.69805503 -1.25084853 0.85383677 1.04743540 0.48045331 +H -1.85703683 0.56278944 0.03888455 0.26290828 -0.20657811 0.06840354 +H 1.35186255 0.04723544 1.30575871 1.16108131 -0.88457942 1.76958621 +C 0.13601933 -0.52326035 -0.00381460 -1.81744361 -1.79649591 -0.12601832 +C -1.12277102 0.11752302 -0.67112237 -0.71190846 -1.43550336 0.60121500 +O 0.89432633 0.39920068 0.58553505 -0.14805961 2.37913895 -0.86366504 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.18095779418945 pbc="F F F" +H -1.41126001 0.20548540 -0.65762252 0.65615636 -0.38597864 0.32709968 +H 0.16220686 -0.16736737 -1.53210127 -0.53338802 0.26473349 1.03915727 +H 1.38493526 1.19145072 0.13341306 0.18187624 -0.09523521 0.15952191 +H 0.07247864 2.09713674 -0.45356733 -0.65132439 1.45361078 -0.78764439 +H -0.09495670 1.24150884 1.18212354 0.29884416 0.51655388 -0.52578628 +H -0.49664462 -1.90761495 0.40455002 -1.14388216 -0.65879375 -0.37295800 +C -0.29652917 0.02358683 -0.46628591 -0.24651465 -1.08300018 -1.72012973 +C 0.29115254 1.26096022 0.11829686 0.28540370 -1.83075929 1.69827092 +O 0.02811752 -1.13201404 0.31939489 1.15282893 1.81886876 0.18246886 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.233360290527344 pbc="F F F" +H -0.15148827 -1.35035133 0.76135671 -0.21035910 0.05083640 0.19021949 +H -0.80267864 -0.80989528 -0.84154791 -0.21723193 -0.56910312 -0.12426981 +H -2.00591731 0.60652161 0.75241864 0.29093289 -0.03699016 0.28517848 +H -0.27212241 1.19589520 1.30898750 -0.87173498 0.04210142 -0.48752853 +H -0.96731824 1.41409457 -0.34673324 0.12883979 1.27051878 -1.38800585 +H 1.71603572 -0.16213205 0.17209864 -0.03882934 -0.00831977 0.17873767 +C -0.19971547 -0.52890903 0.02669811 -1.39598560 0.83345342 -0.03398198 +C -0.94799846 0.79560328 0.48240569 1.13542581 -1.84770703 1.89473188 +O 1.01797938 -0.25663015 -0.49599472 1.17894220 0.26521003 -0.51508141 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1541748046875 pbc="F F F" +H 1.01598990 0.08086265 -1.15841818 0.14907949 0.08070864 0.68551779 +H 1.21715641 0.75364500 0.62585139 -0.10496048 -0.17971307 -0.36878985 +H -1.48522282 0.55315340 -1.07258546 0.52446461 -0.06977853 0.11015130 +H -1.29128170 0.91950756 0.57906133 -0.51197505 0.58642936 0.92268169 +H -0.57219154 2.05329633 -0.80743259 -0.18581818 -0.61030984 0.77611351 +H 0.90730023 -1.55654693 0.90237933 -0.36964923 0.45201182 -0.41256300 +C 0.58286500 0.23090702 -0.12661968 -1.58466268 -0.87855947 -0.30734342 +C -0.78169644 1.03511560 -0.34571803 1.32016551 -0.55227721 -1.17561984 +O 0.16231921 -1.12713671 0.41324323 0.76335585 1.17148829 -0.23014808 diff --git a/examples/fine-tuning/output.xyz b/examples/fine-tuning/output.xyz new file mode 100644 index 0000000000..c6bf7ea0be --- /dev/null +++ b/examples/fine-tuning/output.xyz @@ -0,0 +1,1100 @@ +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.296875 pbc="F F F" +H 0.16712676 -1.19985032 0.84958249 -0.34768462 0.93143964 -1.23263550 +H -0.93496192 -0.92263609 -0.68150204 0.69150072 -0.02409494 0.23706463 +H -1.75179350 0.29946017 1.28426456 -0.45814559 -0.05736767 0.45860717 +H -0.20725261 1.35456109 1.05486238 -0.31540418 0.09517035 -0.02042282 +H -1.47331512 1.17441297 -0.27787521 -0.35002947 0.57175308 -0.46441463 +H 1.05895495 -0.40161255 -1.43156576 -0.67217284 -0.53492552 -2.68112016 +C -0.17406277 -0.48797864 0.01855790 -3.93995953 -0.82812601 2.51578140 +C -0.98570275 0.68695664 0.58412528 2.98706865 -1.86519051 -1.15529799 +O 1.06846392 -0.16863939 -0.50269055 2.40482664 1.71134162 2.34243798 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.609375 pbc="F F F" +H 1.18129134 0.88525915 -0.17645317 -2.68012691 -1.83227003 1.08750999 +H 0.17896233 0.92701423 1.19442391 0.00006378 -1.03105617 -0.84359890 +H -0.96660519 1.58609307 -1.40722394 0.45578569 0.17031293 -0.10168538 +H -1.02901304 -0.11620693 -1.33654571 -0.04354860 -2.76466656 -1.95257819 +H -1.95838618 0.69792765 -0.11042000 1.33163846 -0.14860688 -0.52657443 +H 0.22355606 -1.66335166 0.81210607 -3.13283038 -1.75734997 1.37690580 +C 0.22927937 0.34043264 0.22884318 -1.27874339 6.31723499 -2.50829101 +C -0.98169100 0.72626406 -0.70885265 2.02727580 0.03837985 5.68451023 +O 0.71408975 -0.94681150 0.42485929 3.32048559 1.00802231 -2.21619773 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.7421875 pbc="F F F" +H -0.16287301 -0.64302266 -1.31618953 0.18289365 -0.22431231 0.16623947 +H 1.27993143 0.23446093 -0.84324062 0.48386398 -0.04576823 0.24359706 +H -0.15128420 1.86927974 0.33956012 1.11451590 1.54517651 1.39352131 +H -0.73139244 1.33792961 -1.27271819 -0.61369157 0.79050386 -1.11394382 +H -1.58192611 0.89916372 0.35305250 -1.34410703 -0.39184806 0.91699731 +H 0.47292662 -1.91071820 0.44558433 -1.35968435 8.83594513 1.44210136 +C 0.28678676 -0.08054401 -0.47353047 -1.51794267 2.36279941 -2.50970554 +C -0.66671067 1.10165906 -0.21085352 1.86085653 -3.46930552 -1.37413609 +O 0.34024510 -0.87922674 0.65828067 1.19329572 -9.40319061 0.83532888 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.5625 pbc="F F F" +H 0.73682141 0.60933280 1.20367754 -0.16406734 -0.50774550 -0.46292648 +H 0.20738342 -1.18308222 1.05047297 0.19118695 2.43803144 -1.30101085 +H -1.69259262 0.49096048 1.31016600 0.13927446 0.10443789 -0.26687551 +H -1.30606592 1.32318795 -0.23431621 -0.06766778 1.26365817 -0.70306206 +H -1.70920885 -0.40667254 -0.34700012 0.82787633 1.58861530 1.18314350 +H 1.35608721 0.56051379 -0.94232261 -0.87383181 -0.71883404 0.55457133 +C 0.23183474 -0.12985821 0.52582657 -1.13727653 -1.14816654 1.18940699 +C -1.18366456 0.38676775 0.31135696 1.10076141 -3.71372843 -0.42465448 +O 0.86614728 -0.28079090 -0.75703090 -0.01625563 0.69373196 0.23140757 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.75390625 pbc="F F F" +H -0.87935394 -0.15919401 -1.21730030 2.45230031 1.41559601 2.26751328 +H -0.10909584 1.41295636 -0.83407068 0.15342553 -2.89384508 1.30111170 +H -0.93711597 1.02779722 1.56785154 0.51279926 -1.11719394 -1.05010831 +H -2.14823914 -0.25472394 0.62550139 6.06047678 1.87467360 1.21588922 +H -0.83256197 -0.75066757 1.49935627 0.74470448 -0.76800513 0.43103427 +H 1.10102761 -1.19816208 -0.86612535 -0.93457144 1.51903355 1.01219463 +C -0.16215552 0.30163890 -0.42246819 -5.39597178 0.48859659 -0.20652416 +C -1.01965809 0.11629742 0.87294358 -3.43811011 0.11475940 -5.25413370 +O 1.12685263 -0.31875229 -0.38700783 -0.15505368 -0.63361537 0.28302309 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" +H 0.46401241 0.79285848 -1.38125646 -0.73996359 -1.18469644 3.71969986 +H 0.20788686 1.53876960 0.19087164 0.03129752 -2.58706951 -0.81106794 +H -1.77791131 0.57126886 -1.11048698 1.83296108 -2.48733616 3.87453294 +H -1.43207002 -1.09946346 -0.58902216 0.39533311 2.37297678 1.24851227 +H -1.94568193 0.23901528 0.70762861 0.98866034 -0.37734646 -0.54819286 +H 1.07884097 -1.25289726 0.08899116 -0.73230088 -3.24740577 -2.14500737 +C 0.16051447 0.47118190 -0.27603519 -1.89453053 1.45418656 -2.02583194 +C -1.29449856 -0.01470279 -0.19208422 1.43358183 1.28746724 -4.76668119 +O 1.06572139 -0.39251262 0.48328918 -1.31503916 4.76922369 1.45403636 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" +H 0.25646645 -0.70603085 1.24814153 1.40112805 -0.84313434 1.97550213 +H -0.74156523 -1.30415916 0.04132189 -0.62607372 -1.82836485 -0.82085073 +H -1.84240460 0.32768947 1.12246835 0.76725852 0.54576766 -0.44338641 +H -0.47651708 1.63510585 0.74587178 0.38987124 1.04222465 0.35527596 +H -1.64336371 0.94310844 -0.38378704 -0.03548983 0.22892725 -0.21588781 +H 0.96245444 0.67635882 -0.73651159 0.95480323 1.64017820 -0.75084162 +C -0.07542610 -0.45712149 0.25290406 0.00599277 -0.41956770 -0.28634933 +C -0.96684676 0.68763745 0.47179201 -3.23156595 0.80195904 0.60732126 +O 1.00191438 -0.27218050 -0.67238706 0.37407571 -1.16798997 -0.42078340 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.125 pbc="F F F" +H -1.16740370 -0.04642054 -1.04643285 -0.31112427 -0.16715170 -0.28773522 +H -0.41837057 1.37343276 -0.37195045 -0.07235827 2.74295521 -0.64302039 +H -1.21933401 0.63701469 1.72605324 -1.07063949 0.62925303 0.69797730 +H -0.76561308 -1.04364443 1.48839176 -0.53576708 -2.05428433 0.49262416 +H 0.40770981 0.37763062 1.55269790 3.74663067 1.38704824 2.19489932 +H 1.52310145 -0.22711024 -0.23440266 -1.00856709 -0.31034029 -1.68090200 +C -0.40725085 0.31780532 -0.30939537 1.81956506 -4.66306925 4.54995537 +C -0.49867448 -0.02438477 1.23740935 -1.68804133 1.13842201 -7.91684771 +O 0.78332508 -0.28782979 -0.89285743 -0.87969816 1.29716694 2.59304929 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.38671875 pbc="F F F" +H -1.08428407 -0.69356513 -0.54554743 -1.97205019 -2.77081323 -1.01784515 +H -0.78964877 1.07738078 -0.63811547 1.22346187 -2.77100134 0.89562136 +H -1.42217708 0.37218922 1.59026265 -2.98655772 0.57566893 0.65978718 +H -0.31052443 -0.61642474 1.86346364 0.80879712 -2.03633428 0.64504713 +H 0.14669883 0.96785182 1.68382132 1.77382183 1.78483534 0.62583655 +H 1.53006959 0.12554468 -0.63059956 4.43784475 2.92183399 2.82917047 +C -0.39506549 0.04273486 -0.23225658 -3.60053086 6.38515425 -6.29931927 +C -0.44644767 0.21672186 1.17279291 1.27347386 0.34995192 5.79922295 +O 0.75323790 -0.27254370 -0.91542000 -0.95826125 -4.43929577 -4.13752079 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33618.84765625 pbc="F F F" +H 0.26198381 1.46392727 -0.13934629 0.24436840 2.81388474 -0.75553292 +H 1.01269734 0.46978894 1.13741493 0.20929170 0.02951759 0.14804292 +H -1.73269761 0.88549674 1.13283801 3.67843032 -6.87208176 -2.82144189 +H -1.63732576 -0.53755265 -0.24255852 0.57550752 0.38616601 2.14063025 +H -1.20171094 -0.82079589 1.52365041 0.17682794 -0.43889982 0.08741748 +H 0.26375070 0.03176322 -1.59627581 4.82666969 -3.72983551 5.23463154 +C 0.29654172 0.50469100 0.28007993 -6.23288202 -11.29475403 -2.42541862 +C -1.14907515 -0.11796465 0.69799167 4.36075211 10.75592232 -2.10255003 +O 0.83102578 -0.38444224 -0.84862334 -7.83896542 8.35008144 0.49422145 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1171875 pbc="F F F" +H 1.18544424 0.47993553 -0.77193564 2.17156649 -0.04663647 -1.84691656 +H 0.21616322 1.49827003 0.28010052 -0.06675325 0.95988911 0.19060051 +H -1.54437828 0.79530865 -1.46921134 -0.14434324 0.88494068 -0.56633890 +H -0.93680513 -0.97794425 -1.18058586 0.19339824 0.31255192 -0.36233857 +H -1.69286156 -0.21725281 0.02235908 1.69874787 1.16474462 -2.85428333 +H 0.85485768 -0.10103213 1.66994977 -0.21708490 0.98881149 0.36565450 +C 0.31831759 0.49814430 -0.15661292 -1.44922578 -2.16462135 3.26774812 +C -0.96531028 0.09022651 -0.83965904 -1.80784738 -2.62506223 4.41284704 +O 0.60643798 -0.53484958 0.83920366 -0.37845796 0.52538192 -2.60697269 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.85546875 pbc="F F F" +H 0.58942014 0.56850415 1.45765340 -0.04835612 0.41246775 -0.08182752 +H 0.19084583 -0.97177398 1.11895347 -0.01947723 1.20470726 -0.40931511 +H -1.91754603 -0.63864160 0.32633665 -0.48713568 0.19230425 0.06060284 +H -1.74687612 1.20677948 0.04724915 -1.49526787 3.21316671 0.36879641 +H -0.99806798 0.04567495 -1.06048417 -1.41410577 0.44179636 0.15849340 +H 1.44465923 0.56652415 -0.77008480 0.99429321 2.81978798 -0.66270220 +C 0.14530499 0.03149213 0.59344125 -4.59730053 -1.41945708 -3.20647049 +C -1.32273293 0.23833993 -0.01808530 9.28754139 -4.55561543 1.21381128 +O 1.03739238 -0.25161076 -0.50245267 -2.22019053 -2.30915689 2.55861139 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3671875 pbc="F F F" +H -1.43890595 -0.04261626 0.04499329 0.47831377 -0.23226632 -0.29800189 +H -0.27171803 -0.73808193 -1.24139941 0.16436586 -0.02012688 -0.04909626 +H -0.74988008 1.96914649 -0.40386763 -1.32609630 0.98823178 0.03643717 +H 0.84527570 1.63080645 0.40630284 -1.76473534 -0.89895499 -1.77232480 +H 0.72931486 1.31501126 -1.24821329 1.44149566 -0.09903219 -1.91841578 +H -0.25795770 -1.04518569 1.39416111 0.20764872 0.46215463 -0.33547312 +C -0.37672150 -0.16038448 -0.29537192 -3.37310982 -0.34813100 -1.33488584 +C 0.07656428 1.25944448 -0.39901713 2.75303411 1.21787465 4.18630600 +O 0.29732707 -1.01976323 0.58729970 1.41908300 -1.06974971 1.48545468 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.19921875 pbc="F F F" +H -0.48917454 -1.31430459 -0.63255769 -0.04279408 -2.38270092 -0.45017940 +H -0.79148257 0.47502047 -1.23857665 2.39359498 -3.69981194 2.98927546 +H -1.98997390 0.15442517 1.07170773 -0.97655654 -0.25754479 -0.02212115 +H -0.46969858 -0.22659287 1.73313308 0.38132977 -0.73458117 0.98771471 +H -0.69232571 1.32907271 0.98433238 -0.22944243 0.41595778 0.24940303 +H 1.41693759 0.47579589 0.31310838 0.15290356 -0.59900945 -0.77625513 +C -0.27858835 -0.28003755 -0.43222728 -6.41604662 6.43738890 -1.92422366 +C -0.90491611 0.25323355 0.85648638 1.37515461 0.10761064 -1.65157235 +O 1.07837689 -0.03625684 -0.45904917 3.36185741 0.71269071 0.59795856 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.00390625 pbc="F F F" +H -0.57660764 -1.28615212 -0.67026657 0.48601240 1.21646714 0.48379114 +H -0.75700259 0.52706623 -1.19368887 1.08788133 -2.00524259 1.70841420 +H -2.05342436 0.33616307 0.81875616 0.67538410 -0.14107814 0.14585720 +H -0.80510265 -0.44272026 1.68974471 1.18901634 -4.10647774 4.84680367 +H -0.61162323 1.22955155 1.03502202 0.61815304 1.61295223 0.68514425 +H 1.21938944 0.41082615 -1.21379507 0.20461284 1.52444100 -2.19305730 +C -0.29376757 -0.20132971 -0.40779039 -1.19221950 0.14661300 -4.16950321 +C -0.92128670 0.19647111 0.88363361 -2.22167706 3.36323071 -4.63012838 +O 1.13788557 -0.04525437 -0.38655707 -0.84716374 -1.61090577 3.12267923 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12109375 pbc="F F F" +H -1.45666134 0.27539563 -0.23977017 -2.81238508 0.41668689 0.33304352 +H -0.18851714 -0.13814463 -1.42816246 0.11108537 -0.35619903 -1.59313536 +H 1.37903249 0.85525727 -0.02389291 4.22078514 -0.98180556 -0.34395298 +H 0.14404508 2.16390276 -0.55387473 0.43801704 -1.71338451 1.12238646 +H 0.29274240 1.62288308 1.07114100 -0.32860214 0.97779661 2.66412830 +H 0.31242073 -1.01058650 1.09121060 0.83363146 0.26485533 2.41019249 +C -0.40961096 0.09678593 -0.38593292 0.86891782 -6.82947540 1.07785690 +C 0.39610326 1.21004820 0.07991633 -1.42494297 5.24577618 -2.01025939 +O -0.02035437 -1.21855426 0.23497656 -1.90650678 2.97574878 -3.66025996 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" +H -1.40103173 -0.13505770 -0.41215083 -4.83240891 0.15994957 0.52296680 +H -0.27410343 -0.61390245 -1.43780744 0.69781482 -1.74048209 -3.70349240 +H -0.38000351 1.89837229 -1.01944435 0.13622628 -0.26726422 0.33175576 +H 0.02660654 1.71996737 0.73190868 0.08278510 -0.33888721 -0.29458073 +H 1.11514616 1.17495286 -0.68345934 1.64167380 0.02189320 -0.42990041 +H 0.25925905 -1.81175506 0.55349338 -0.13569565 -2.45233202 -1.33221292 +C -0.36176115 -0.23418257 -0.45732576 4.19191933 1.66803241 3.68076658 +C 0.11360337 1.19645298 -0.27366450 -1.67389297 -0.41850197 0.23367064 +O 0.22743806 -0.86311722 0.69159895 -0.10842115 3.36759186 0.99102676 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.32421875 pbc="F F F" +H 0.12549745 -0.81275684 1.31667602 0.13047875 0.04680361 0.65484887 +H -0.43211240 -1.28015578 -0.37668005 0.05301539 -0.18600467 0.15726250 +H -1.95687532 -0.12698744 0.68508166 1.30837715 1.52014685 -0.44069386 +H -1.00999308 1.56854260 0.69893193 0.70078152 0.82898062 0.41746894 +H -1.39264739 0.59538698 -0.77898324 -0.36746958 0.55750889 -2.02108908 +H 1.89682686 -0.56092387 -0.39668989 0.15008307 -0.78923774 0.73344517 +C -0.11985849 -0.45706087 0.29021525 10.06281185 -5.30766010 -2.94092512 +C -1.10381448 0.53410500 0.26175055 -7.30131388 2.79393101 1.70440340 +O 1.09300745 -0.01906781 -0.48670262 -4.73676491 0.53553164 1.73527956 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.08984375 pbc="F F F" +H -0.55100876 0.46864763 1.32674229 0.12886980 0.24026731 1.49449170 +H -1.48063993 -0.09782450 0.03319797 0.31644666 -0.37026680 0.27790004 +H 1.00153518 0.78096861 -0.87854838 3.75974274 -0.98752284 -1.06208742 +H -0.58962625 1.22183335 -1.59806418 0.17295480 0.01595201 0.17970866 +H 0.26847246 2.13686275 -0.26591361 0.21409246 1.13154662 0.61772186 +H 0.52794570 -1.48228931 -0.44396493 1.03178775 -1.89792478 -5.43255520 +C -0.40748036 0.06664690 0.32158297 -3.15057611 3.44065571 -2.21198511 +C 0.04143735 1.14246356 -0.66572517 -3.34814024 -0.95201445 0.30327928 +O 0.32659316 -1.09854233 0.37341666 0.87482232 -0.62069273 5.83352613 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.6328125 pbc="F F F" +H -1.29843020 0.09349653 -0.88897395 1.07739651 0.19056007 0.45090368 +H -0.20631646 1.42827153 -0.37998226 -0.16490173 -0.77929103 -0.35598698 +H -1.28088272 0.61956853 1.67600596 -2.94433355 2.58351326 1.66298151 +H -0.67936277 -1.18203092 1.55888116 0.01860589 2.59623718 -0.68222231 +H 0.42137581 0.27026337 1.64237225 -1.81941366 -0.74258196 0.31115508 +H 1.50165856 -0.25831732 -0.31734824 3.26969051 -0.00512889 2.56191921 +C -0.35239583 0.33550456 -0.29272151 -0.35800678 -2.63625717 7.05767822 +C -0.59609610 -0.05046819 1.27183282 6.78268290 -2.38338256 -9.92921734 +O 0.80910885 -0.27525795 -0.94234145 -5.86172009 1.17633152 -1.07721055 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.37109375 pbc="F F F" +H -0.75846219 -0.56169814 -1.22063255 0.46364880 0.84660822 1.20057523 +H -0.30803147 1.06693804 -1.12660706 -0.02478381 -1.13078964 1.06112003 +H -2.03356838 0.50760913 0.84039348 -1.44621921 0.32361943 -0.42077285 +H -0.88343853 -0.55045128 1.44501543 1.00619555 -7.62452126 4.17707348 +H -0.50618756 1.05407560 1.55373943 1.98722970 2.76730967 2.11183214 +H 1.78728974 0.22241502 -0.66641653 -1.75358737 -0.37511587 0.81232649 +C -0.29512057 0.13737315 -0.46254405 4.08597088 -1.62296057 1.51490843 +C -0.96674252 0.32626507 0.94126081 1.57700849 3.79114747 -10.45716190 +O 1.11746168 -0.45769385 -0.41137609 -5.89546299 3.02470279 0.00010026 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.90234375 pbc="F F F" +H -0.16238759 -0.29204977 -1.54135478 -0.21726635 0.59099501 1.77689576 +H 0.01395808 1.27701700 -0.97584826 -0.35230720 -1.23527753 0.82935876 +H -1.13453579 0.40057608 1.57855725 0.23429029 -0.86010307 -1.99984097 +H -2.24132657 0.38641247 0.39500764 1.14703202 -0.23322731 -0.38294435 +H -1.37281930 -1.13865924 0.88505614 0.50228226 0.25136960 -0.45365858 +H 1.64828968 0.41912824 0.62695152 -2.67798328 -1.96221924 -2.55476737 +C -0.12391654 0.24248832 -0.53370512 0.50806808 -1.76984644 3.52706742 +C -1.23675740 -0.08723224 0.55098224 4.01338768 2.29771900 -1.79609728 +O 1.22606266 -0.18294607 -0.07397582 -3.15750289 2.92058992 1.05398643 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.61328125 pbc="F F F" +H 1.18522012 0.75022686 -0.56905675 -0.70145893 -0.74582988 0.83656663 +H 0.36007804 0.98931378 0.97492576 -0.07486069 0.53679788 0.89988780 +H -1.60870159 -0.21907967 -0.95537585 2.17815614 2.19646573 0.47039798 +H -1.40063167 1.47192204 -0.35662329 -0.47954741 0.66549605 0.54376465 +H -0.53552669 0.83509481 -1.82974923 1.24472129 0.42722097 -3.17461514 +H 1.20629954 -0.87749004 1.28879678 -5.34137249 -0.21409956 -4.50435066 +C 0.35854247 0.33911768 0.11066212 -0.41306436 4.54372978 -4.37278175 +C -0.83230513 0.66430324 -0.83230567 -0.86542225 -4.90058374 4.50453281 +O 0.40556428 -0.93920463 0.63289976 4.45284891 -2.50919676 4.79659700 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" +H -0.96895874 -1.15301418 -0.42260045 1.17992616 2.10905290 0.29272479 +H -0.82961071 0.68455696 -0.88079149 -0.23313192 0.81187189 -0.66262013 +H -1.60691571 0.60881203 1.21545899 0.29633522 0.11118935 0.12160505 +H -0.31842718 -0.49409530 1.77308285 0.26394448 0.26858658 -0.14042389 +H 0.06271647 1.27020657 1.35827374 1.77737665 2.15150237 0.29447666 +H 0.94542575 -0.75902021 -1.54296327 -0.65048361 0.12582701 0.64915186 +C -0.43329865 -0.12509464 -0.27172554 -4.29452229 -4.28942108 -3.05161929 +C -0.50242823 0.39572436 1.09704947 -1.96851432 -1.66515219 2.82784653 +O 0.87347472 -0.21317428 -0.71409506 3.62906981 0.37654346 -0.33114153 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.15625 pbc="F F F" +H -0.29628962 -0.32103932 -1.50281620 0.23064882 -0.25323069 -0.06434637 +H -0.24729978 1.33316052 -0.77163368 0.61548173 -1.61773133 -0.04382075 +H -0.87933195 0.41591176 1.54130971 -1.06127679 -1.20772231 -2.04466438 +H -2.11039352 0.32653284 0.27006689 -3.10523868 1.20878065 -1.07805109 +H -1.22548616 -1.06085610 0.99257886 -0.13058177 -2.50415206 0.73515266 +H 1.35120046 0.16748156 0.78340483 0.62196493 1.40042472 3.50801373 +C -0.09294194 0.21072149 -0.53944302 -5.78188705 2.27475190 1.60610080 +C -1.17567503 -0.08729610 0.54222989 6.80268240 3.03276992 0.51753783 +O 1.16695869 -0.14700343 -0.08480363 1.80820560 -2.33389091 -3.13592219 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3359375 pbc="F F F" +H 0.85842335 1.22324252 -0.64460319 -0.25979060 0.03768244 0.29925495 +H -0.56571144 1.37254965 0.55200738 0.35300237 0.19972602 -0.02387118 +H -1.64957333 0.22926788 -1.49773276 0.78301626 -0.32666755 0.34649789 +H -0.22974102 -1.09378541 -1.14870799 -0.82613623 0.07288581 -0.45874363 +H -1.84406853 -0.55146861 -0.20795874 1.08677518 0.13109624 -0.68387860 +H 0.94222301 -1.13518190 0.39994305 0.72602117 -2.65044761 -1.10502684 +C 0.06361980 0.66513759 -0.06713187 -0.82895958 -4.47140837 0.05643636 +C -0.89972144 -0.28371578 -0.78908390 0.68282962 2.00535154 1.72469437 +O 0.78436536 -0.28923795 0.80321926 -1.71675777 5.00178146 -0.15536326 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.06640625 pbc="F F F" +H 0.42029527 0.22366452 1.44236302 -0.07627222 -0.72581840 -1.49261498 +H -0.24677067 -1.20701206 0.73995024 -0.28650674 -2.43447018 0.27625346 +H -1.98016524 0.12836680 0.95041645 0.72770762 0.50931895 -1.13307583 +H -1.00314903 1.55975533 0.29201344 0.11670978 0.94236100 -0.20511776 +H -1.61402631 0.30245927 -0.88922310 0.17034543 0.00272086 -0.28336781 +H 1.89227045 -0.00039372 -0.26726195 2.42331815 1.33263874 1.82234144 +C 0.06867869 -0.22905464 0.44813383 -1.06912732 3.84194565 1.99797082 +C -1.24597704 0.49773687 0.15119752 1.72528958 -2.27112627 1.40586889 +O 1.04321575 -0.26522294 -0.59281331 -3.73146391 -1.19757068 -2.38825822 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.21875 pbc="F F F" +H 0.57753938 -0.26042020 1.41340101 -0.64805347 -0.25326931 -1.08883142 +H -0.27683425 -1.50087607 0.48117980 -0.34794980 -0.74956006 -0.03595861 +H -1.86274266 0.88068789 1.09261739 0.65917557 -0.40575564 -0.22998738 +H -0.58468473 1.52003384 0.06669663 0.45449135 1.18934309 -0.14728594 +H -1.74729121 0.32289174 -0.61050183 1.52859306 0.53362048 2.20337081 +H 1.48275793 -0.91336626 -0.67675930 -0.87364799 0.66085958 0.19056641 +C 0.06372580 -0.45638248 0.41100752 -1.66942835 2.88513350 1.92746520 +C -1.07560325 0.58837265 0.31051540 0.20576012 -3.64836574 -2.17950964 +O 0.91145670 -0.10226297 -0.65294045 0.69105995 -0.21200576 -0.63982916 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.93359375 pbc="F F F" +H -0.25585398 -1.03632641 1.07314396 -0.00602546 0.65227485 -0.74059534 +H -0.77967870 -1.14611816 -0.56945521 -0.45866188 -0.14486629 -0.39140236 +H -1.97674453 0.80225354 0.71465719 -1.41823292 -0.63842380 0.47093177 +H -0.64576894 1.70500934 1.01874352 -0.12045044 -1.73992109 -1.45139003 +H -0.91359609 1.51285481 -0.62021315 0.34901768 0.80883062 -1.89419138 +H 1.16701567 -0.95816040 -1.11972165 -0.72468984 1.64730954 1.71790838 +C -0.26523197 -0.46226433 0.09997404 2.37466955 1.99572182 0.51496106 +C -0.99919581 0.90011054 0.26352081 4.01873112 -2.08701777 1.82194400 +O 1.16362643 -0.38419241 -0.30419451 -4.01435804 -0.49390745 -0.04816604 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.43359375 pbc="F F F" +H 0.20445351 -1.53505337 -0.12321536 0.12152981 -0.05780309 0.14876838 +H 0.41599274 -0.46118268 -1.46591413 -0.09722543 0.06688397 2.14291406 +H -1.18378043 0.99134552 -1.06359684 -0.27841663 -0.40414321 0.78653657 +H -1.84124374 -0.60614139 -0.80138808 -0.84064227 -0.46831751 -0.15380690 +H -1.68752778 0.50120062 0.62117720 -0.75706512 0.52841461 1.41458583 +H 0.56513238 0.02962640 1.36828303 0.09201632 0.01855948 0.96821296 +C 0.13261892 -0.43456978 -0.32241401 4.21123219 -2.22933817 -2.84094810 +C -1.19489312 0.14205341 -0.29432109 -2.44814014 2.34407163 -2.04795170 +O 1.01957810 0.28754804 0.55525231 -0.00328849 0.20167211 -0.41831091 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.30078125 pbc="F F F" +H -1.15255105 -0.80605322 -0.67457312 -0.01699801 0.39702788 0.08776750 +H -0.72916615 0.96278405 -0.73110938 -3.94857502 15.80963516 -6.15552425 +H -1.26416278 0.60009325 1.75935268 -0.68152279 0.34754509 0.07189643 +H -0.25271109 -0.87838936 1.66185737 -0.18262646 0.62253714 -0.35206580 +H 0.40672261 0.71343213 1.53775632 1.62221813 1.18895364 0.48842490 +H 0.80594969 -0.27244100 -1.75085461 -0.10131255 0.47254282 5.50670815 +C -0.51099074 0.08440843 -0.37623459 5.05514431 -16.49248886 9.38342285 +C -0.42901123 0.13832743 1.18980730 -0.69836885 -2.31262350 -4.30372620 +O 0.84330410 -0.18742503 -0.72429711 -1.04795909 -0.03312838 -4.72690344 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.4453125 pbc="F F F" +H 0.28117040 0.48689410 1.44914973 -0.06247500 -0.56024790 -0.88792497 +H -0.44996205 -0.97132635 1.03857696 -0.84903252 -2.36208034 1.21786904 +H -1.83529460 1.21679926 0.50771284 1.34811735 -1.14512062 -1.91607380 +H -0.59785068 1.20040977 -0.86691761 6.09656191 6.77932692 -7.13394117 +H -1.57004511 -0.22645447 -0.79064667 -0.93762749 -0.87698829 -1.02738452 +H 1.53072619 -1.21630752 0.08712911 -1.54101396 2.04720974 -0.95194823 +C -0.03789052 -0.12904899 0.53733647 -1.99703407 4.72340202 -0.78278095 +C -1.14513528 0.62950736 -0.26427460 -3.64664030 -6.79759693 11.28625298 +O 1.05442691 -0.40665731 -0.29475999 1.58914459 -1.80790436 0.19593233 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12109375 pbc="F F F" +H 0.70759362 -0.22505045 1.36650395 0.73773754 0.01404932 0.62103999 +H -0.32090962 -1.56152749 0.50151855 2.11577463 5.06819630 -0.03649223 +H -1.62646937 0.62286812 1.28691816 -2.12651396 -0.21556149 2.78366828 +H -0.47739837 1.63607633 0.43398061 0.19139290 1.00710154 0.40225673 +H -1.48565733 0.61152148 -0.54880685 0.15342802 0.15665992 1.66988659 +H 0.66572851 0.58987671 -1.31679964 0.88475788 -3.09831762 1.49142790 +C 0.11291688 -0.42155442 0.46595931 -2.75312853 -5.03512430 -1.07667625 +C -0.94537801 0.64604902 0.46316415 1.20742047 -0.62005132 -4.75092411 +O 0.78469825 -0.27406678 -0.80605656 -0.41086885 2.72304821 -1.10418701 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0078125 pbc="F F F" +H 0.36418876 1.50456190 -0.23429354 0.69801915 1.17284644 -0.48469138 +H -0.04207305 0.57852268 1.23642313 -0.07811728 0.23054101 3.23068094 +H -1.40144312 -1.00705230 -0.05008134 -0.29464608 -0.91335642 0.33976120 +H -2.30105805 0.59875572 0.04136978 3.30468154 -1.63269520 -0.83649385 +H -1.27712023 -0.11432985 -1.45005703 -0.26652554 0.52887291 3.22126198 +H 1.36141944 -0.63316274 -0.79066598 -0.34556198 0.35568336 0.05944553 +C 0.12351968 0.52936840 0.19523905 -6.91873789 -2.02211499 -4.37532091 +C -1.30288196 0.03852862 -0.28853747 3.16804242 3.29628086 -1.28018761 +O 1.09293020 -0.48483136 0.14861730 0.73284572 -1.01605773 0.12554418 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.10546875 pbc="F F F" +H 0.94871104 1.01927137 -0.39721227 -0.03215727 -0.00481543 -0.17790416 +H -0.35526747 1.28168476 0.74868745 -0.31471953 0.14119983 0.06932880 +H -1.13887060 0.88277948 -1.56589007 -0.23178501 0.49865645 -0.41777843 +H -0.27646637 -0.59700257 -1.64931500 5.05191946 -5.65474415 -5.70148039 +H -1.73773634 -0.36601809 -0.66943944 -3.16003966 -1.52867603 1.51452947 +H 0.90034258 -0.12765154 1.65699685 0.86318296 2.82581663 4.57660770 +C 0.03339877 0.53794837 0.01346894 6.80802059 0.67517340 7.81188107 +C -0.78692800 -0.01136788 -1.00135088 -5.78724098 3.73900986 -0.03588188 +O 0.67014253 -0.52725697 0.85979623 -3.19718027 -0.69162047 -7.63930416 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.890625 pbc="F F F" +H 0.22916575 1.41569042 0.44614145 0.80009651 2.21600056 0.15221745 +H -1.12284422 0.41232899 0.91093326 -0.46033591 0.10303857 -0.03115574 +H -1.10187125 0.81171310 -1.68894887 -1.53301644 1.99181294 -1.29151857 +H 0.46448976 0.13545559 -1.62410295 -0.24199927 0.00313416 -0.42253014 +H -0.96376854 -0.94121331 -0.97089940 -0.24571967 -0.00258893 -0.46940076 +H 1.39545250 -0.09077843 1.34398985 -4.11316824 -2.22261667 -3.49733591 +C -0.23563977 0.46778148 0.22748408 1.29657769 -1.07319927 6.24481630 +C -0.53416508 0.08521438 -1.12589574 1.15473247 -3.82280350 -3.54934072 +O 0.64708698 -0.52504575 0.77415448 3.34283280 2.80722284 2.86424851 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.078125 pbc="F F F" +H -0.73682725 0.55571479 1.26492059 -0.75647235 1.47332966 3.52371979 +H -1.54332459 -0.12344463 -0.17249043 -0.58698714 0.14689712 0.13824335 +H 1.21174181 0.83667338 -0.54035479 -0.21942726 0.81644994 -0.41997385 +H -0.03730540 1.01513660 -1.73960245 -0.44495788 -0.04035727 -1.82434583 +H -0.02866895 2.23016834 -0.39262196 0.34192979 -3.67410564 -0.88737655 +H 0.58475548 -1.33138335 -0.57564455 -1.99866462 1.25609159 10.56123257 +C -0.57441497 0.16182739 0.30095145 8.40778351 -10.27660084 -3.74500322 +C 0.13210376 1.07962012 -0.67352748 0.13219488 2.92150998 3.94974780 +O 0.36660522 -1.13256133 0.41550365 -4.87539911 7.37678480 -11.29624367 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.14453125 pbc="F F F" +H 0.32139108 -0.95888156 1.21450186 0.48096207 -0.69982970 1.57707274 +H -0.39804986 -1.37739444 -0.41399473 -0.48110554 -0.98531055 -0.52267611 +H -2.00497770 0.14030634 0.84993494 2.22796822 1.14635718 -1.52685690 +H -0.73508245 1.48899257 0.87678057 -1.01044464 -2.08952713 -1.51304257 +H -1.32684398 0.85840696 -0.79243344 -0.13684396 0.06569362 0.20989396 +H 1.63384819 0.32923028 0.09341360 3.36955333 2.10462213 3.97113490 +C -0.09571760 -0.59442294 0.28625640 3.56216335 4.58542061 -4.16246748 +C -1.06952918 0.55295402 0.25207269 -0.90293241 0.30965579 3.27971697 +O 1.03279340 0.00075515 -0.51929623 -7.10931969 -4.43708181 -1.31277573 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.13671875 pbc="F F F" +H -1.23230088 -0.52594817 -0.70793939 0.43392330 -0.27681917 0.15080459 +H 0.41058499 -0.21906830 -1.43216097 -0.87210459 -0.52648318 0.95765209 +H -0.92515790 1.57437003 0.73965973 0.69535482 0.11960447 -0.38940090 +H 0.89952755 1.66259050 0.35145551 -1.01247740 0.22758085 -0.14545923 +H -0.50358069 1.85722530 -0.96413308 0.40919477 0.06252819 1.10209668 +H 1.06998205 -0.60181046 0.69109905 -1.94275594 -2.66810369 -0.05968457 +C -0.19384325 -0.17031370 -0.46934348 0.34866109 7.94677067 -0.30016157 +C -0.12267477 1.35978937 -0.02174776 -0.72309935 -7.02411652 -2.37526464 +O 0.25524592 -1.12910867 0.45194605 2.66330361 2.13903856 1.05941772 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" +H -0.43288380 -0.38977265 -1.45652080 0.21601188 0.36410195 0.40140024 +H -0.03413373 1.24986458 -0.64353704 0.48513955 3.08702946 -0.51504385 +H -1.75877416 -0.89336735 0.80072796 -0.11683016 -0.45648041 -0.09633240 +H -0.59195274 0.05092175 1.63597941 0.04600206 -0.07980724 0.55650342 +H -1.87612832 0.87303221 0.81193322 -0.32311660 0.55354393 -0.08315144 +H 1.30356264 -1.09482408 0.02770553 -0.42858797 -3.71280193 0.99737144 +C -0.15129527 0.21845165 -0.55981994 -3.22836733 -5.76592636 8.59606266 +C -1.18861985 0.04205427 0.73048514 7.18764973 0.74132258 -7.89940166 +O 1.21939266 -0.18279462 -0.20222241 -3.83790112 5.26901770 -1.95740819 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.953125 pbc="F F F" +H 1.13300955 0.46708715 0.76276177 3.36875081 0.22339928 1.14650035 +H -0.69293243 0.74699223 1.08534276 0.30620462 -0.33307630 0.65020758 +H 0.81821704 1.58546543 -1.18012428 2.63934803 1.46659184 -0.95695710 +H -0.41650033 0.35037977 -1.65941322 -0.13111284 -0.38320991 -1.15311217 +H -0.83827835 1.72227383 -0.72785312 -0.93406075 1.02250695 -0.21800539 +H -0.93724251 -1.35253322 0.02550396 2.13660955 0.03228167 0.86670965 +C 0.13193168 0.27056357 0.51267606 -4.44313335 0.24533612 -6.65241146 +C -0.02753328 1.02095842 -0.88691866 -1.19212914 -5.18725681 7.06290531 +O -0.01961037 -1.19137013 0.38764867 -1.75047779 2.91342664 -0.74583626 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0859375 pbc="F F F" +H -1.35410333 0.15580469 -0.56703180 0.00811103 0.09867347 -0.49478555 +H 0.00708233 -0.33904868 -1.52004504 0.63777715 -0.25791880 -1.24229920 +H 1.41723835 1.15369153 0.62089342 -1.59576464 0.17782797 -1.03893507 +H 0.30983561 2.15927219 -0.39181197 -0.13467360 3.63186288 -2.55889082 +H -0.38479862 1.41134012 0.92181057 -0.09674594 0.81441879 0.61434811 +H -0.49144906 -0.97018695 1.16530800 2.92877531 -2.07613325 -5.28551197 +C -0.25569388 0.04113370 -0.51850736 -0.59216559 -3.09195232 2.79960394 +C 0.36085185 1.24940217 0.13458653 2.07206249 -4.08639669 3.49958181 +O -0.04774451 -1.19385588 0.27377376 -3.22737670 4.78961849 3.70688772 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3984375 pbc="F F F" +H 0.39011398 1.42051613 0.08234655 1.74700761 2.88114023 -0.31210047 +H -0.98318678 0.49512902 1.04312587 0.32513756 0.43035060 -0.17955975 +H -1.52198565 0.49669540 -1.60572958 -0.51069283 0.57079518 -0.04524439 +H 0.03796958 -0.06017435 -1.86905956 -0.48247305 0.16916281 0.36805046 +H -1.14365590 -1.06083190 -0.96041214 -0.22249874 0.10380596 -0.17729640 +H 0.76708996 -1.24367571 0.27008238 0.86624801 3.14780545 2.63789606 +C -0.17745320 0.53985602 0.23570947 -0.20385367 -4.70956135 2.18712664 +C -0.71980190 -0.03127981 -1.03826523 0.82683825 -0.99400991 -1.03787172 +O 0.82808119 -0.38488355 0.79396963 -2.34571266 -1.59948945 -3.44100046 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.36328125 pbc="F F F" +H -0.54345185 0.22554527 -1.35897672 0.27367780 -0.11464736 0.55938125 +H 0.95295197 -0.61634153 -0.99714202 -0.52467048 0.48796505 0.35969940 +H 1.09730756 1.11496437 1.13151896 0.21474755 -0.20652087 0.70461178 +H 1.27167261 1.68991268 -0.49499664 0.78202444 0.34556225 -0.63966608 +H -0.29732364 1.92211413 0.31727564 -1.35328293 0.71250671 0.34476453 +H 0.03565761 -1.70729828 0.60264438 -1.75804746 2.34911394 -0.78344810 +C 0.12377619 -0.05006449 -0.49853149 -1.73470998 -2.86586332 1.01280606 +C 0.53937793 1.23905921 0.17655660 -0.10893594 -2.43114233 -0.33771876 +O -0.65644586 -1.05828607 0.29208407 4.20919704 1.72302592 -1.22043014 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1015625 pbc="F F F" +H 0.63984674 -0.33131149 1.36907017 -0.69006675 0.08384509 -0.65734589 +H -0.25640482 -1.52531207 0.54915756 0.11921325 1.50650167 -0.24018037 +H -1.91048372 0.52203596 0.86645591 -2.71634674 -0.31644309 2.52101469 +H -0.58462781 1.48523593 0.19299345 1.30946350 3.00712657 0.17312936 +H -1.59812438 0.46765384 -0.85814345 -0.41286319 -0.10498179 -0.64052260 +H 1.30631530 -0.90080100 -0.93371820 0.73909223 -4.12045097 -1.85178602 +C 0.00054693 -0.40604901 0.44521937 -0.08333965 -1.05094409 0.53301924 +C -1.13115335 0.58338988 0.14340831 2.98106480 -3.45997882 -1.96799719 +O 1.00009620 -0.11542675 -0.51658571 -1.24621761 4.45532513 2.13066864 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.05078125 pbc="F F F" +H -0.59035480 -0.46227011 -1.39894331 -1.82090044 -0.58509314 -1.95459676 +H 1.04726374 -0.05290144 -1.01756608 0.60613590 0.36981946 -0.82124805 +H -1.26603603 1.10462832 0.58475977 -1.52844167 0.06120341 0.35201818 +H 0.33866802 1.19167972 0.97332639 -1.48905516 1.08815193 -2.01913452 +H -0.34073660 2.25507140 -0.43184218 0.05930112 0.33055037 -0.59138584 +H 0.82391965 -1.62235808 0.06344899 0.00468922 0.06026992 0.19888107 +C 0.03563742 -0.10910228 -0.60103053 1.40649641 0.78664613 2.86481142 +C -0.33422971 1.22385943 0.03106388 3.18452525 -1.96158314 2.64158416 +O 0.22328839 -0.98900843 0.50515991 -0.42275080 -0.14996497 -0.67093003 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.33984375 pbc="F F F" +H -0.42185971 -1.50359035 0.40978828 0.31851760 2.54216313 -1.00104833 +H -0.89638102 -0.60491168 -1.03968883 0.13680929 0.07208705 0.19543660 +H -1.89764643 0.52891791 1.09144390 -0.92627048 -0.64205921 0.27870238 +H -0.26843664 1.13384140 1.50121868 1.28098011 0.25310045 0.97066444 +H -1.13991082 1.63496935 0.19748475 0.55708265 -1.07593489 0.24947363 +H 1.07546389 0.26876372 -1.34163451 -0.74024689 0.01438862 0.65550673 +C -0.30515212 -0.46014291 -0.12058745 1.85235023 -2.04119158 -0.04549375 +C -0.87390566 0.65964717 0.72533715 0.21554950 0.90635729 -2.45353532 +O 1.10862029 -0.24171309 -0.50555515 -2.69477201 -0.02891082 1.15029418 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.85546875 pbc="F F F" +H 0.87223446 1.36938703 -0.08310458 0.21294165 -0.18692288 -0.29482007 +H -0.46767053 1.27049434 0.75172168 -0.63352072 0.37070262 0.62064433 +H -1.19380474 0.88373154 -1.57555652 0.38159299 -0.29652685 0.37705088 +H -0.33382708 -0.84121877 -1.65952849 -0.35330760 1.27901518 1.04902744 +H -1.73941040 -0.66551512 -0.74011976 3.11699057 2.13314819 -0.68295389 +H 0.83915734 -0.31826806 1.66721129 0.38840869 2.28035069 4.95986843 +C 0.09188286 0.60271335 0.10050736 -0.97895503 -3.09870625 -1.80931437 +C -0.79588723 -0.00977168 -1.01990509 -0.42605257 -1.60400462 2.93686152 +O 0.65589797 -0.55222410 0.79346746 -1.70809793 -0.87705547 -7.15636349 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.73828125 pbc="F F F" +H 0.15744247 -0.24862756 -1.46509027 1.19651902 1.41037893 4.87759018 +H 1.41951156 0.54787266 -0.33690888 -0.86878395 -0.33016402 0.37524429 +H -1.75096536 0.86881894 -0.33787742 3.51117778 0.57496130 0.83193183 +H -0.56272149 1.74961913 0.82150006 0.42185330 -0.51098186 0.36642045 +H -0.51855350 1.93730032 -0.90009016 0.48865896 0.70174372 -0.99785042 +H 0.06108690 -1.94015002 -0.04299810 -0.04258052 2.27857161 0.21645093 +C 0.38565862 0.08835367 -0.34745836 0.20156866 -4.60697222 -4.59288263 +C -0.62123573 1.17026114 -0.13897164 -4.70189142 -1.82366204 0.41661480 +O 0.25201762 -1.12856317 0.50763065 -0.20652191 2.30612445 -1.49351978 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.9609375 pbc="F F F" +H -0.63854945 -1.45022774 0.00411815 0.39582497 1.28484392 -0.43410540 +H -1.03935301 -0.01623638 -1.14652491 0.99221861 -0.88119948 1.09546268 +H -1.83337748 0.59750783 1.15624082 0.44364837 -0.04264010 0.14625768 +H 0.06119363 0.35656169 1.70195675 0.09059322 -0.02236544 0.53161216 +H -0.55321401 1.67721236 0.61080897 -0.62394655 -2.99687338 1.48814893 +H 1.04940701 0.26472124 -1.36000192 -0.21291310 2.72949791 -3.76951647 +C -0.39517143 -0.36875522 -0.27953342 -0.48363268 4.40404940 4.66249704 +C -0.72773379 0.56895757 0.96541160 2.19995236 -1.33160114 -8.45267677 +O 1.02899039 -0.24044476 -0.57578099 -2.80174518 -3.14371157 4.73232079 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.76171875 pbc="F F F" +H -0.32874241 -1.31270301 0.58070070 -1.59186518 -2.47822475 1.97026587 +H 0.95377868 -0.90132409 -0.76256764 -2.77123499 0.75095874 2.29716611 +H -0.40323991 0.86868268 -1.40547466 1.01951528 2.21852160 -1.27244174 +H -1.16507232 -0.72983819 -1.68422258 -0.13484350 -0.30922148 -0.28893203 +H -1.84694529 0.33190197 -0.39439589 0.32904440 -0.01509073 -0.01278460 +H 1.34140158 -0.05791176 1.37570333 -3.22525978 2.59682655 -2.51014018 +C 0.10011178 -0.55892438 -0.02060825 9.18307495 2.84650087 0.50486702 +C -0.87370712 0.03547077 -0.92285269 -3.67393327 -0.02560538 -0.43483543 +O 0.67194694 0.50633311 0.85253620 0.86550272 -5.58466530 -0.25316477 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.66015625 pbc="F F F" +H -0.51690483 -1.25939190 -0.53308767 -0.31559825 -0.24671845 -0.12878098 +H -0.74036843 0.38447040 -1.27304351 -1.64133692 2.03232360 -2.92826629 +H -2.01462626 0.23626383 1.01287222 -2.32722425 0.04732371 -0.08966882 +H -0.58935457 -0.38203052 1.69411087 1.85668755 -3.01873326 3.97378635 +H -0.55064023 1.18992579 1.11848211 0.12127073 0.82177156 0.23587503 +H 1.40361905 0.02463999 -1.32756329 -1.15436471 0.03534619 2.79711437 +C -0.35714820 -0.16089480 -0.46433634 8.48077774 -1.76573336 3.18712997 +C -0.93782318 0.17814203 0.88675743 0.89914191 2.55320120 -4.37836933 +O 1.16158581 -0.02525599 -0.36069080 -5.91935349 -0.45878062 -2.66881943 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.4375 pbc="F F F" +H 1.20766413 0.89737993 -0.14991932 1.45298898 0.56589395 -0.40172237 +H -0.04465484 0.91170788 1.20029640 0.15962586 0.35123074 0.88803053 +H -0.93602240 1.59714150 -1.10856366 -0.06988104 0.86173248 -0.44502810 +H -0.88484991 -0.27107394 -1.35925460 -0.23723793 -0.77589953 -1.35007274 +H -1.86188340 0.36432272 -0.19276935 -2.70857453 -0.29681087 1.17860389 +H -0.06826169 -1.52352893 0.49256909 -2.96028709 -2.23213291 0.43363887 +C 0.28306741 0.48177159 0.24196932 -2.38325572 -1.73922396 -0.75780898 +C -0.93113267 0.57435894 -0.67385012 3.60897326 -0.01838103 0.79932958 +O 0.64947921 -0.91741049 0.39462146 3.13764811 3.28359056 -0.34497064 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0390625 pbc="F F F" +H 0.32973212 -0.92617190 1.18425643 -0.22172552 0.24305002 -0.98156595 +H -0.46674961 -1.52154481 -0.22528309 0.16440466 0.23070794 -0.16754186 +H -1.99777329 0.36327013 1.04063463 0.29628441 -0.06423787 -0.30956173 +H -0.78749686 1.45541739 0.70014036 0.95174861 2.55004144 1.19085145 +H -1.39494574 0.91834468 -0.67171758 -0.88842326 1.10450685 -3.50960875 +H 1.66523814 0.34186879 0.10057928 3.78147459 2.81283045 4.85632515 +C -0.04593383 -0.56514823 0.19050504 -3.16607499 3.39919281 1.66544294 +C -1.17151499 0.55454588 0.28905070 4.02635813 -7.14061975 2.13317537 +O 1.08094478 -0.03189909 -0.49410048 -4.94404697 -3.13547158 -4.87751722 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5234375 pbc="F F F" +H 0.08084915 -1.47936654 -0.20012264 0.30177844 -2.47526574 0.59035784 +H 0.58214575 -0.19537333 -1.40734434 -0.23803379 -0.82618058 2.00468278 +H -1.17784607 1.13631725 -0.65841556 -1.06816673 0.70424235 -0.29646757 +H -1.84044647 -0.59426141 -1.07445276 -1.41020727 -0.99594790 -1.16725659 +H -1.63969684 -0.03432003 0.55309409 -3.40972662 -0.64873278 7.23550129 +H 0.76678497 1.13557112 0.55223483 -1.26017594 6.54225540 -0.46169662 +C 0.16165790 -0.42100567 -0.34422484 1.35384572 5.40035534 -0.08711419 +C -1.27553582 0.05281625 -0.39843875 7.01156473 0.84349614 -5.36324787 +O 1.03949511 0.27828437 0.69831759 -1.28087831 -8.54422283 -2.45475841 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0390625 pbc="F F F" +H 0.60349935 -1.14049315 -0.97059363 -0.02689508 -0.78189063 -0.73125124 +H 1.43228078 -0.40233195 0.44204846 -0.85050756 -0.59769326 -1.01801181 +H -0.23021173 1.41539431 0.41400194 1.01487458 0.90893745 -3.63160944 +H 1.13421404 1.54805589 -1.04264522 -0.36484256 0.05503583 -0.20802099 +H -0.51848692 1.11915457 -1.41695857 -1.81030309 0.26419437 -2.41613245 +H -0.51820606 -0.09013560 1.42095399 -0.46177560 0.15119119 2.05596328 +C 0.46824777 -0.37850595 -0.17650671 2.00181365 3.67433667 0.06896758 +C 0.18638143 1.06636775 -0.62167025 1.46981049 -1.98068845 6.42875862 +O -0.61138242 -0.67079437 0.67183852 -0.97217458 -1.69342315 -0.54866374 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.0546875 pbc="F F F" +H -1.04779077 -0.54559326 -0.96381927 0.30336046 0.76390052 0.60003775 +H -0.64160228 1.22134340 -0.63544488 -0.33383006 1.91159129 -0.60474098 +H -1.52218628 0.54375774 1.51258910 -1.65253901 0.57191491 0.20039812 +H -0.42722189 -0.86763215 1.61636066 0.33808205 -2.04276037 0.56664443 +H 0.18993291 0.82533658 1.73002768 -1.08816171 -1.25191438 -0.86968517 +H 0.96421403 -0.59166032 -1.65920115 -1.01805997 -0.37403089 -1.13855124 +C -0.47375873 0.21148290 -0.36846256 7.15911245 -6.00284386 5.02237606 +C -0.57726407 0.12296065 1.23161769 3.39426613 2.88852668 -8.30619240 +O 0.94546700 -0.28804919 -0.74879789 -7.10223055 3.53561640 4.52971268 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.96875 pbc="F F F" +H -1.17828298 -0.24002738 -0.85245150 -1.22030711 -0.45111778 -0.88025123 +H -0.23432235 1.40270519 -0.66432321 -0.44701293 -0.33467898 0.05090793 +H -1.32726085 0.35122100 1.75023186 -3.86472034 1.86988175 2.91531920 +H -0.61249930 -1.07151592 1.12984204 -0.68883115 -3.69295359 0.64590859 +H 0.40239686 0.35283324 1.45649898 1.81043804 0.99354053 2.06101584 +H 1.52721858 -0.22704925 -0.20038374 4.91233301 0.25340176 3.41296911 +C -0.40777805 0.32252824 -0.31305206 1.91102242 1.17630923 -1.83757663 +C -0.55228537 -0.01257047 1.12590981 2.42157245 0.28480378 -2.07462597 +O 0.81028563 -0.26857257 -0.77522928 -4.83449411 -0.09918676 -4.29366684 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.65234375 pbc="F F F" +H 0.18483315 -0.79998571 1.37581789 -0.39822218 1.08146787 -2.83374310 +H -0.28008831 -1.45758688 -0.23968510 0.75024533 2.96439981 1.59107828 +H -1.97765076 -0.01073992 0.70319116 -4.01006794 -2.95769000 2.18690228 +H -1.10855246 1.39996040 0.95666695 0.42845139 0.79428029 0.47125351 +H -1.37644839 0.91102350 -0.81592375 0.11907051 -0.15141472 0.83280993 +H 1.47580159 -0.82991260 -0.94802541 -1.03213918 0.99808466 0.61827123 +C -0.02186530 -0.45663059 0.27594018 -3.15076494 -0.85475063 0.54806638 +C -1.23347747 0.55569202 0.26462618 8.63204670 -1.35420823 -4.10072279 +O 1.13648796 -0.02486450 -0.47081870 -1.33861995 -0.52016890 0.68608439 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0703125 pbc="F F F" +H 0.65778464 0.75044930 1.08283556 0.46164969 0.17865425 -0.00316173 +H 0.26095733 -1.09295344 0.89084709 0.12499861 0.86176032 -0.25919849 +H -1.66381395 0.40649387 1.36441898 -0.76809937 0.00084209 1.85685492 +H -1.38104343 1.36172736 -0.03647131 0.09426995 -0.18941379 -0.25055867 +H -1.85591197 -0.33235022 -0.22644038 -2.15586448 -2.65686774 -2.52347755 +H 1.39557076 -1.02558887 -0.66863447 0.69324595 -2.25864792 0.52811491 +C 0.23451114 -0.05579605 0.46108580 -2.86630344 -0.80193067 0.71679842 +C -1.26955342 0.31101525 0.36781678 6.37158966 1.89263868 0.29995230 +O 0.93988395 -0.19595668 -0.77386427 -1.95548642 2.97296429 -0.36532405 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0078125 pbc="F F F" +H -0.45993605 0.53402156 1.21825111 0.28310439 1.23344779 3.06650901 +H -1.48280597 -0.18809392 0.15114829 -1.74966311 -0.46714967 -0.43806064 +H 1.17337739 1.41153395 -0.40397170 -0.16290891 -0.44109541 0.08088927 +H 0.20648339 0.70667797 -1.64687109 0.14787111 -1.22278595 -2.38454962 +H -0.42854416 2.13993597 -0.62661880 1.16291678 -2.83438158 0.02301653 +H -0.00176250 -1.78479004 -0.28631827 1.54206097 4.32109642 3.38612556 +C -0.44073403 0.09398310 0.25249502 -2.90236282 -1.25034559 0.18852389 +C 0.12501083 1.09463346 -0.65155941 0.98738939 6.73128557 -0.60802674 +O 0.29951957 -1.06999636 0.40002015 0.69159216 -6.07007170 -3.31442761 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.32421875 pbc="F F F" +H 0.22230434 1.63279831 -0.15974204 -0.12750256 -0.89961928 0.09941439 +H 0.86136681 0.38653415 1.08504486 -0.32314777 0.46553546 -1.13066590 +H -1.60799217 0.41602620 1.42846072 -1.86815464 2.04107714 2.43814564 +H -1.78430521 -0.32706434 -0.07518617 -1.20333910 -0.23387209 -1.32516253 +H -0.65434641 -1.00368667 1.13886285 -0.06888545 -0.83748603 0.46746027 +H 0.38516769 -0.45708898 -1.65801251 -0.43600795 0.48524639 0.73129821 +C 0.20396215 0.52268147 0.16557202 2.31325150 3.26304221 1.29975533 +C -1.03339171 -0.08745732 0.68276143 0.41415727 -2.68134928 -0.91728121 +O 0.78498602 -0.36760870 -0.74768281 1.29962850 -1.60257435 -1.66296411 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.91796875 pbc="F F F" +H -0.66839451 -1.32526028 0.31144014 0.15193719 -0.82945716 0.23972219 +H -0.87718171 -0.32777312 -1.10691547 -0.14295396 -0.29183221 -0.94501132 +H -1.87231135 0.42121702 0.67584252 -1.12161219 0.17131621 0.44885156 +H -0.29697803 0.74370432 1.62179232 0.05892810 0.09043226 0.45510542 +H -0.70437342 1.78936481 0.17239648 -0.28927618 -1.65971327 0.89586645 +H 1.27734375 0.53644168 -0.36421263 1.43754435 1.88363540 -0.15300480 +C -0.33511743 -0.35450369 -0.14110857 0.41156346 -6.55518341 -4.45124674 +C -0.79963523 0.70824522 0.61686915 -2.18129969 8.91062737 3.92953038 +O 1.04972804 -0.38141939 -0.43970183 1.67516923 -1.71982539 -0.41981339 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.328125 pbc="F F F" +H 0.94936466 -0.07328943 -1.28688645 -0.29190832 -0.44440180 0.56406748 +H 1.27900732 0.62100685 0.46435162 -3.04333735 -2.83480597 -3.38385439 +H -1.30689466 0.81313694 -1.10847020 -1.15888000 -0.59258676 -2.21404290 +H -1.54448974 0.86908054 0.44518307 -0.76164287 0.02426345 0.66577208 +H -0.50368422 2.06107283 -0.11290810 2.00002337 8.05367088 1.10243702 +H -0.39195374 -1.00987840 1.22345853 5.16234207 -0.88095051 -6.16619968 +C 0.49536812 0.06768304 -0.25883231 2.69295597 10.74310017 0.25865132 +C -0.71967560 1.07480729 -0.25068209 1.74560690 -9.74421406 0.21112879 +O 0.26399750 -1.06446505 0.40613246 -6.34515953 -4.32407475 8.96203995 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.3671875 pbc="F F F" +H -0.35171014 -1.23860943 0.78162998 -0.34599686 0.90247881 -1.08407092 +H -0.89992207 -1.02311003 -0.84587514 -0.75181139 -0.35223573 -0.81497425 +H -1.89754415 0.72374153 0.53332204 -6.32269096 -0.63183802 0.10330909 +H -0.46503380 0.94976103 1.47013557 1.94075799 0.75268531 4.70193052 +H -0.61124974 1.68462539 -0.21108913 -0.14702645 -0.06105554 0.28656751 +H 1.38375020 -1.13156581 -0.80640858 -0.89908111 1.67307878 0.78403521 +C -0.37693313 -0.48054373 -0.06296617 8.65871620 1.56642473 1.04052973 +C -0.87112123 0.83819431 0.51595408 5.13923883 -1.52878785 -6.01003075 +O 1.11587191 -0.26636687 -0.39812335 -7.27210665 -2.32075071 0.99270433 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.109375 pbc="F F F" +H -1.20407844 -0.20290366 -0.79603624 -0.88107193 -0.53695261 -0.08766225 +H 0.43397889 -0.27202615 -1.43540001 -0.38182342 -0.11415538 0.82996035 +H -0.92860657 1.46455991 0.79329157 1.53834748 -0.14228991 -1.18803132 +H 0.84844530 1.80163693 0.52674693 -2.09612823 -1.18135643 -1.17328632 +H -0.33209759 1.90583551 -0.96052092 0.35358939 -0.27702147 0.81538171 +H 1.11719620 -1.41403484 0.26118848 0.99730670 0.44081426 -0.49156436 +C -0.16735581 -0.13545600 -0.49191698 1.96320963 6.09871101 1.38223517 +C -0.10821734 1.37290263 -0.00393845 0.29946321 -5.54092598 -0.09659338 +O 0.21091472 -1.13587058 0.47371089 -1.79289293 1.25317729 0.00956017 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.703125 pbc="F F F" +H -0.32362112 -0.14867784 -1.44442940 -0.33462277 -1.32324696 -2.73919392 +H -0.20780151 1.30655897 -0.52683109 0.22887538 2.71889949 -0.24305210 +H -1.20843923 0.61122775 1.49191213 0.11866207 -1.51254499 -1.87632585 +H -2.21425056 0.04831469 -0.02989157 0.92546540 -0.17120218 0.46127298 +H -1.14750361 -1.07564795 0.83200109 0.57214344 -3.52465606 1.03502119 +H 1.88812280 0.45175087 -0.12007371 1.93090594 3.70970631 -0.29691374 +C -0.13024573 0.24891722 -0.48168883 2.05005836 -2.34174514 5.28665066 +C -1.23677599 -0.06797044 0.53608209 1.25410843 5.62917900 -1.20837295 +O 1.22860217 -0.21112122 -0.05360185 -6.74559593 -3.18439007 -0.41908655 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" +H -0.26223934 -1.16456175 0.96429271 0.34326613 -0.17421992 -0.94088864 +H 0.67303199 -1.25327516 -0.57727122 1.60440862 -1.75459778 -1.64386237 +H -0.55284941 0.87162542 -1.43118596 -1.16415131 -1.59763277 0.10006207 +H -1.87018061 -0.53204900 -1.19269252 -1.32366085 -1.28065753 -0.90196645 +H -1.49502802 0.57640511 0.12523855 -0.34152177 -1.37464535 -3.03257656 +H 0.35906333 1.30071318 0.69329977 5.81733894 -6.13464165 0.53042138 +C 0.05259300 -0.61427349 0.01767353 1.79704845 5.33939266 5.20409727 +C -1.03021741 0.03379804 -0.78466767 1.62771976 4.53673029 3.31545377 +O 0.93216962 0.44833827 0.66513222 -8.36044693 2.44027209 -2.63074040 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.13671875 pbc="F F F" +H -0.70867413 -1.40105057 0.36126965 -0.08674045 0.24897774 0.02548956 +H -0.84443343 -0.21691877 -1.13109469 -0.61323637 -0.46978158 -0.52869648 +H -1.45680499 0.82080781 1.38907349 -2.40931845 -0.24539703 2.86087370 +H 0.09715190 1.30590200 0.98460507 1.52369380 1.09578264 1.15300000 +H -1.08668125 1.54583621 -0.20493662 -0.64069510 1.12647927 -0.66674984 +H 1.07107162 -0.70961398 -1.22858274 0.18246531 0.02112797 -0.55255526 +C -0.40353262 -0.43389323 -0.15351300 4.41320133 -0.94160044 -0.83647740 +C -0.77760088 0.81788599 0.56113285 1.31525838 -0.38813618 -2.52476239 +O 1.07109416 -0.37308744 -0.31672978 -3.68462801 -0.44745252 1.06987882 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.61328125 pbc="F F F" +H 0.01817897 -1.49328494 -0.05659591 1.31832564 5.78321314 -1.25073791 +H 0.65538251 -0.36167884 -1.32732689 0.51025486 0.30355155 -0.17539853 +H -1.43782163 1.20853281 -0.59925377 0.01098256 0.85509688 -0.10769787 +H -1.65486801 -0.39125618 -1.16463470 -2.52331448 -2.64655519 -4.28220701 +H -1.65917587 -0.14666268 0.55294853 -1.09526742 -0.35038629 2.00770712 +H 1.07995844 1.14972806 0.49569935 -0.63392192 -4.36678076 0.51095051 +C 0.18310152 -0.32337916 -0.32020968 -0.67599773 -10.85238361 -3.70472956 +C -1.20426893 0.12925155 -0.38454741 -1.10963690 4.23091841 2.60938501 +O 0.95541656 0.14781761 0.66130334 4.19857502 7.04332542 4.39272833 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.4453125 pbc="F F F" +H -0.04255421 1.56668818 0.01788702 1.96087813 -6.13385534 1.05780840 +H 1.05471754 0.56116134 1.04669380 -0.62745208 -0.50843620 -0.86614186 +H -1.55880034 0.81087196 1.29496253 -0.27918553 0.12127799 0.28446111 +H -1.58161366 -0.47022325 0.01190296 -3.53026342 -2.28281021 -5.16538954 +H -0.97167671 -1.04636991 1.19406116 0.83299613 -4.87005043 2.31766510 +H 1.59856522 -0.06954515 -1.16356325 0.65012825 0.56138897 0.59423870 +C 0.26468632 0.40615723 0.24422495 -0.84504324 6.57488251 -1.39747334 +C -1.05550230 -0.07565805 0.80595040 4.17695141 6.69130898 1.58763015 +O 0.68818450 -0.33341008 -0.93968254 -2.33900976 -0.15370603 1.58720148 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.77734375 pbc="F F F" +H 0.47758278 0.61857837 -1.24618781 0.84401238 0.13804001 -1.11557376 +H 0.01664029 1.54355824 0.11271945 0.15176901 1.94264615 0.99325597 +H -1.22543061 -1.25839901 -0.46621364 -0.24719433 1.76066315 0.14843258 +H -1.85391831 0.01138291 0.59865588 0.20151384 -0.20440799 -0.39408511 +H -1.65393519 0.58810729 -1.13144588 -0.34259823 -0.37088668 0.03186859 +H 1.94995213 -0.19628181 0.31692055 -4.29604435 -0.57221508 0.50305915 +C 0.17142476 0.53506911 -0.21118893 -5.61725998 -5.48771858 0.00747965 +C -1.27537262 -0.10714728 -0.35671574 6.75564194 1.19132185 1.07500577 +O 0.97287863 -0.40366989 0.54070151 2.55015945 1.60255742 -1.24944282 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.234375 pbc="F F F" +H 0.24758257 -0.92822391 1.25464034 -0.13157859 0.80509210 -1.51995420 +H -0.41986144 -1.27777207 -0.36595082 0.04902595 -0.59455454 -0.57753420 +H -2.00712609 -0.12329668 0.72539151 0.06161833 0.24692698 0.02748534 +H -1.08242631 1.33706737 1.05063272 0.73829961 2.59156752 2.01648211 +H -1.53627825 0.83996123 -0.60546941 -0.55756468 1.01076889 -2.53697348 +H 1.62701762 0.67643887 -0.27870485 0.40092528 2.15002441 1.42836368 +C -0.03179303 -0.46380234 0.23690787 -0.00385725 0.76929712 2.08771014 +C -1.18846011 0.53466594 0.35732582 1.79017401 -4.62380457 -0.00784037 +O 1.11575234 -0.08631387 -0.55826092 -2.34704256 -2.35531783 -0.91773903 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.01953125 pbc="F F F" +H -1.13143122 -0.78159052 -0.66933954 0.20773849 0.97767550 -0.03157318 +H -0.82435703 1.13563550 -0.75330025 0.21319059 -0.97163713 0.28435504 +H -1.40075326 0.32629916 1.67528307 -0.66220385 0.22516488 0.64602429 +H -0.08917021 -0.89786512 1.36175716 0.06765004 -0.32196021 1.08073592 +H 0.34244251 0.81305259 1.59958088 1.43228900 1.44080663 1.03280258 +H 0.64574999 -0.75087041 -1.44186890 -1.01764417 -3.73899269 -4.20920563 +C -0.50973302 0.09957718 -0.36074263 1.27019858 0.13422419 4.38968849 +C -0.40550807 0.14484778 1.20704710 -1.16821885 -1.95042884 -7.44729519 +O 0.84182662 -0.17379744 -0.74695879 -0.34299958 4.20514774 4.25446701 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.25390625 pbc="F F F" +H -0.55503523 1.25074482 0.77258784 -0.03775726 1.87482965 0.90983343 +H -0.91845751 -0.37536076 1.12805080 -0.10229540 -0.35906106 0.79299533 +H -1.86949515 0.47977856 -1.07794178 -0.83280814 0.30442566 -0.17437996 +H -0.14065497 0.50648063 -1.64202893 -0.27683699 0.31805405 -0.78081477 +H -0.74248308 -1.05442584 -1.22555923 -0.65541917 1.17014492 -0.02045618 +H 1.43908560 -0.08066454 -0.28048787 3.50929093 1.43606687 -5.70303249 +C -0.29593113 0.24552613 0.44090691 -1.07989585 -1.27692616 -1.73076034 +C -0.85715353 0.04417224 -0.93890971 1.82756019 -1.90454996 0.45604217 +O 1.04113448 -0.26334199 0.52034479 -2.35183859 -1.56298339 6.25057268 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.30859375 pbc="F F F" +H 0.79839706 -0.02013980 -1.30097580 0.39782780 -0.25025293 -0.42615962 +H 1.48666537 0.69434744 0.21900433 -0.25372174 -0.40071028 -0.34660292 +H -1.59543419 0.39793083 -0.68294728 1.40953648 1.36813927 0.44532764 +H -1.03883982 1.26253366 0.80856633 0.26629150 -0.00953603 -1.91166008 +H -0.60612065 2.04841876 -0.59915233 0.26082724 0.90264964 -0.48447853 +H -0.38577902 -0.88672221 1.20657825 3.30420494 -1.96454740 -4.06283045 +C 0.58048350 0.17473058 -0.23576914 -3.82202053 -0.26382419 1.80644369 +C -0.71361017 1.00579262 -0.25916940 0.51261008 -3.54558325 1.93465745 +O 0.18436360 -1.10657597 0.39353073 -2.07555509 4.16366482 3.04530263 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.80859375 pbc="F F F" +H 0.49078825 -0.96791571 -1.04088557 -0.27883071 0.30145556 0.60901845 +H 1.41182303 -0.49462011 0.26541150 2.30467248 -0.49109417 1.09743559 +H 0.39722344 1.70316470 0.22821823 -0.18619740 -0.55486166 -1.82667446 +H 0.95162618 1.41694629 -1.43920684 1.61844683 0.57630187 -1.68581569 +H -0.74853361 1.10384762 -1.00942445 -5.09362316 0.36182010 -1.87332404 +H -0.56867528 -0.21833080 1.64278841 -0.77948713 -5.32864285 -9.45383263 +C 0.43259934 -0.29110345 -0.12292280 -0.49187511 -3.33009195 -1.40407348 +C 0.24392404 1.04656553 -0.70769185 2.79070377 3.20686960 4.61140966 +O -0.62978148 -0.72742885 0.70878321 0.11619085 5.25824308 9.92585564 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2265625 pbc="F F F" +H 0.49859813 -0.45932370 -1.37894857 -0.26185790 -0.42544913 1.34216928 +H 0.94271082 -1.17711627 0.34546798 -0.67630053 0.23224753 -0.48433974 +H -0.11299770 1.78658581 0.41510767 2.49239707 -1.62997985 -0.51747495 +H 1.23514032 1.04052997 1.23432934 -0.43283316 -0.02520110 -1.22862220 +H 1.42268026 1.39157152 -0.57422441 1.02308559 0.59458131 -1.05787373 +H -1.55034566 0.18404335 -0.14999197 1.94750130 -4.03064537 0.83377850 +C 0.34961507 -0.41842833 -0.24944805 4.73353386 5.94180584 0.15934987 +C 0.76223862 1.04357386 0.19777521 -4.50369024 -4.13447666 1.37083197 +O -0.98817855 -0.64366174 0.04561086 -4.32183647 3.47711706 -0.41781884 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.22265625 pbc="F F F" +H 0.10798294 -1.01824415 0.95314550 1.58590889 -2.82744241 4.22633076 +H -0.78625536 -1.09558618 -0.56296903 -0.41572154 -0.64556271 -0.60040331 +H -1.49128830 1.32317746 -0.32791734 1.70237970 -1.83282948 3.01587963 +H -1.68614542 0.54831725 1.29786742 -1.83822441 -0.81134003 2.06805062 +H -0.24186487 1.54005516 0.84554434 0.98662686 1.40300965 0.85085249 +H 1.28511345 0.61904734 -0.52745336 -0.20436639 -3.05314398 -0.57998919 +C -0.18310437 -0.46986958 0.12398291 -1.95637727 2.32569313 -3.15535569 +C -0.93692654 0.76202345 0.56465316 -0.86256814 1.95171595 -5.99787378 +O 1.01792240 -0.34016716 -0.62268233 1.00234258 3.48989916 0.17250822 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.671875 pbc="F F F" +H 1.26452911 0.98846841 0.02272929 0.54524171 0.65531015 -0.32659805 +H -0.13996787 0.79607749 1.16535187 -1.59285319 1.85305917 3.59896064 +H -1.64944255 1.06161404 -0.33201370 -2.27696419 1.57764697 1.14595914 +H -0.66181016 0.91604763 -1.78647995 0.57377249 1.11221611 -2.15197968 +H -0.95764571 -0.53006238 -0.98011541 -0.33906704 2.66104269 -0.19308016 +H 0.94508404 -1.07166362 1.29742265 -3.00032043 0.83990836 -5.24356079 +C 0.29393744 0.48785290 0.26384723 3.20800853 -4.35001278 -0.90755689 +C -0.78373873 0.58673030 -0.74870378 -0.45240927 -5.41004944 -1.14027178 +O 0.44318128 -0.94288814 0.40260509 3.33459139 1.06087863 5.21812773 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.70703125 pbc="F F F" +H -0.11736089 -1.28249347 0.80036253 -0.43875909 1.24276376 -1.88980365 +H -0.80614871 -0.94471705 -0.91126347 0.42013249 0.17285103 0.45474094 +H -1.91107130 0.64318830 1.15354264 0.09914042 -0.05379742 0.04727210 +H -0.16054371 1.20034182 0.99554086 2.54487324 2.19519901 2.23588538 +H -1.20811892 1.53955460 -0.34999198 0.22210938 -1.39380240 1.85130775 +H 1.66420519 -0.16061258 0.29807547 -0.11199948 0.05311577 -0.27831653 +C -0.24444062 -0.51800913 -0.04047547 -2.04348731 5.43628883 3.86542201 +C -1.00481844 0.80721277 0.53364462 2.00399542 -7.40706635 -7.30424690 +O 1.09770846 -0.27989888 -0.49535254 -2.69600487 -0.24555209 1.01773906 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.23046875 pbc="F F F" +H 0.21366085 1.44388795 0.41498259 0.11938693 -0.57441801 0.62112093 +H 0.07758629 0.00686390 1.51170611 0.15588018 -0.59180814 1.77716398 +H -1.27693391 0.77519697 -1.10269487 -0.84958154 0.49380428 -1.14881372 +H -1.20351803 -0.94012135 -0.87156069 -0.33968666 -2.94864845 -1.49507821 +H -2.14968514 0.32962009 0.24361902 -0.81001091 -0.21495093 0.28653467 +H 1.08192790 -0.05283832 -0.94962567 0.74558175 0.52210236 -3.15679598 +C -0.00527526 0.33689037 0.48572493 -1.64716995 -0.20910051 -4.28186369 +C -1.26545668 -0.01500013 -0.34953946 4.15151119 3.48617721 3.97624826 +O 1.15905631 -0.34017873 -0.05475994 -1.52591133 0.03684251 3.42148352 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.04296875 pbc="F F F" +H 1.19939137 0.60612690 -0.44378665 1.64440310 0.15009253 -0.58325493 +H 0.23565488 1.17764926 0.96966571 0.14550847 -0.84088719 -0.68458325 +H -0.84007525 -0.32318664 -1.43967485 -0.22219755 2.18903852 0.69838703 +H -1.81212831 0.65231854 -0.45649090 -1.03189957 0.16015404 0.51586318 +H -0.62627298 1.60020828 -1.50102794 -0.02023509 -0.61056089 0.58308417 +H -0.19387662 -1.46234047 0.43898192 -7.10657120 -5.05808544 -2.82539272 +C 0.30580345 0.40327165 0.12150545 -0.74619508 -0.26243681 2.54512691 +C -0.78684801 0.66535860 -0.85759151 0.58102101 -2.62656116 -2.23571038 +O 0.48940384 -0.94410771 0.70581114 6.75616598 6.89924622 1.98647952 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.33203125 pbc="F F F" +H -0.12780376 -0.69073582 1.39290583 0.05293081 0.33650038 -1.74817836 +H -0.70513570 -1.30181491 -0.31139439 1.08207512 1.42051065 1.27780187 +H -2.00693536 0.72762829 0.55261672 -1.29028916 -0.16122265 0.50699961 +H -0.70010930 1.74593604 0.67472708 0.59838378 1.04658127 0.64845121 +H -0.97455752 1.15204120 -0.96356696 -0.22869092 0.39049181 -0.02860144 +H 0.97884309 -0.25026563 -1.19869602 -0.76074791 0.78796327 -4.21100235 +C -0.20273270 -0.44872296 0.26294968 -2.04621124 1.30193686 -0.40584463 +C -1.02024996 0.86822689 0.11276854 3.63048553 -4.74153900 -1.10930407 +O 1.14077103 -0.40212861 -0.29128560 -1.03793550 -0.38122222 5.06967783 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.19921875 pbc="F F F" +H -0.20290910 0.38645238 -1.46244097 0.04572506 0.18957579 1.47605252 +H -0.03362699 1.54086936 -0.06965285 0.14907159 0.54338634 0.32627112 +H -0.96741033 -0.31641316 1.59644186 -0.65600622 0.35559714 -4.08748722 +H -2.27625704 0.03668657 0.34594560 -0.11910817 0.34569791 -0.39122698 +H -1.28713083 -1.29729915 0.11967940 0.09699652 -0.31650338 -0.25323859 +H 1.58047342 -0.47358945 -0.90046757 -1.46599507 0.46606374 1.12878597 +C -0.06559603 0.47780716 -0.33780286 -3.52468157 -1.91035879 -0.93345249 +C -1.20672858 -0.24624898 0.43431422 4.25555420 1.00081789 2.86499047 +O 1.15583563 -0.16615722 -0.04911015 1.21844399 -0.67427659 -0.13069451 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1328125 pbc="F F F" +H 0.91244197 0.99991053 0.73176575 -0.90886593 -0.68109053 -0.52765042 +H -0.77515584 0.62214071 1.07571030 -1.32818854 0.43048784 0.94024587 +H -0.34027782 1.91347194 -1.14984214 0.19118753 -2.10524988 0.37700504 +H 0.35712811 0.19129249 -1.81404722 -0.88264424 0.61930293 1.29170060 +H -1.36053073 0.45254761 -1.27932668 0.71898687 -0.07376246 0.25968307 +H 0.15409358 -1.16634929 1.53224921 0.13149694 0.64523768 -2.85857010 +C 0.01255054 0.37770012 0.38719812 2.48669386 -0.16489580 -0.16680545 +C -0.30041802 0.75103939 -1.04467988 0.21016121 0.39074785 -0.71928513 +O 0.28233239 -1.03725147 0.55048817 -0.61882788 0.93922234 1.40367651 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.91015625 pbc="F F F" +H 0.96516812 -0.33228186 -1.28895855 0.04517290 -0.11107188 -0.57891893 +H 1.16606653 0.74165446 0.10405645 1.39041996 0.75830293 0.40107018 +H -0.59194696 1.60894394 -1.22245324 0.58033174 3.27650833 -5.11304569 +H -1.67219210 0.48192069 -0.23891138 -0.38901985 -0.09238523 -0.24411327 +H -0.71586919 1.70119441 0.53590089 -0.17844141 -0.49999690 -0.92203671 +H 0.85357594 -1.64271033 0.49529442 -0.44962239 0.63547248 -0.25493169 +C 0.48782420 0.05380664 -0.36551985 -3.00080085 -2.34713125 3.36269951 +C -0.69488925 1.02053571 -0.38087708 0.92871219 -4.03082228 6.23617363 +O 0.15507822 -0.96779591 0.66206515 1.07324803 2.41112375 -2.88689613 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" +H 0.31816244 0.14452600 1.37647557 0.89542770 0.16869426 0.65473241 +H -0.23831965 -1.35139012 0.55610216 -0.26640183 -2.71701813 0.01586658 +H -1.88750529 0.05489248 0.82359827 0.13899508 0.47311395 -0.68056428 +H -1.08996868 1.61655414 0.51238221 0.27560902 0.71677363 -0.03753999 +H -1.60323930 0.66992581 -0.89396566 0.30831397 -0.04018096 0.01364177 +H 0.89879978 -0.28727642 -1.40954208 -2.04620790 -0.13738501 -4.57358932 +C 0.01193100 -0.32288566 0.43166137 -1.42954862 2.56170607 -0.17886415 +C -1.16713226 0.58135724 0.14491913 -0.24677759 -1.59524083 0.21474062 +O 1.09406924 -0.24750277 -0.49363402 2.37058997 0.56953651 4.57157660 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" +H 0.68660885 0.49559763 1.28837276 0.40689486 0.22373441 0.40000117 +H -0.98706412 0.75487256 0.83931172 -1.74742806 0.81612360 0.66776145 +H -0.34891057 1.73289192 -1.07261956 -1.28055882 1.60224342 -0.49482274 +H 1.32444668 1.31833196 -0.87915492 2.06333613 0.81927979 -0.09877989 +H 0.24878167 0.12207148 -1.59131861 -0.06151095 -1.76339054 -2.24922657 +H 0.53472072 -1.56434572 0.44453964 3.57465219 -1.37665713 0.16637932 +C -0.05528554 0.35630235 0.47668388 0.44046980 -6.34891748 -0.50011909 +C 0.32028383 0.90862101 -0.86900246 -0.39997685 -0.62652564 1.97685087 +O -0.29088444 -1.12980807 0.35567576 -2.99587893 6.65410900 0.13195536 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2890625 pbc="F F F" +H 0.84122097 0.58487809 -1.06724954 -0.05174208 -0.18414026 0.28973407 +H -0.01841708 1.49229193 0.22423053 0.30722931 -0.31713510 -0.20693745 +H -1.67434931 0.47434360 -1.52266598 0.52678299 -0.42311907 0.35756207 +H -1.00431812 -1.21206057 -0.96714193 0.24162935 -1.19050026 -0.35951966 +H -1.86174965 -0.12920724 0.15787154 2.02096391 -0.34019619 -3.27616835 +H 0.48947492 0.03334466 1.61591470 0.69400150 -0.77031910 -1.33844781 +C 0.16868588 0.46786246 -0.17023061 -1.97996914 -0.84671116 -1.02951312 +C -1.11815667 -0.14967249 -0.75779951 0.19137871 2.87519026 5.50396299 +O 0.91607070 -0.31730321 0.79488671 -1.95027459 1.19693112 0.05932724 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.15625 pbc="F F F" +H -0.44728652 0.60284299 1.22761893 -0.00893408 0.60012454 1.16297126 +H -1.36723220 -0.59332013 0.21072909 -0.66882193 -0.49534929 -0.10423762 +H -0.85730404 1.87175918 -0.63465297 0.05319792 -0.21836495 -0.19469376 +H 0.77340764 1.25954711 -0.76504487 0.21681297 0.07679829 -0.37862998 +H -0.65934753 0.53229511 -1.82505310 -0.08720484 -0.37892628 -0.50771010 +H 0.44736433 -1.69245350 0.30811679 -2.78699350 -6.94341564 -2.14239168 +C -0.45757788 0.02310747 0.30806690 0.24091542 -2.70004177 1.69212818 +C -0.28349811 0.92237508 -0.84485084 0.69078279 1.96127570 -1.20838571 +O 0.68921334 -0.83464485 0.49609205 2.35024548 8.09789848 1.68094921 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1796875 pbc="F F F" +H 1.32841802 0.60740465 0.46938854 -3.55664539 -1.11431766 0.09967633 +H -0.39557299 0.70456243 1.33976007 0.91303521 -0.94399190 -1.50389457 +H -0.14215858 0.36128426 -1.83463037 -1.68624973 2.52789068 4.46827745 +H -1.58449900 0.76534057 -0.74038917 0.90309018 0.00368645 0.03340792 +H -0.12794854 2.04310441 -0.87038398 -1.06343400 -3.23895288 0.13424158 +H 0.80230725 -1.39874303 -0.28180012 1.12169576 -0.17947762 -1.44103336 +C 0.19202305 0.29560998 0.41792962 2.04707646 5.78847599 -0.38286901 +C -0.47082311 0.90932488 -0.81513822 3.01550865 -1.06184685 -2.68139005 +O 0.21675745 -1.09885716 0.41901806 -1.69407606 -1.78146601 1.27358341 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.8125 pbc="F F F" +H 0.53515613 1.44856274 -0.39321142 -3.16436863 -6.78697443 4.90782404 +H 0.05051904 0.93498057 1.25994575 0.07469033 -0.44563448 0.25975883 +H -1.97309482 -0.40521792 0.43981376 -0.86751443 -0.70166487 1.39332128 +H -1.86047494 0.85462427 -0.84318417 0.11200158 -0.30006117 0.15968627 +H -1.09915912 -0.80905598 -0.97679740 -0.46451083 -0.38843840 -0.26394743 +H 1.20517969 -0.63753670 -0.85983819 -0.10267323 0.24547952 2.61971426 +C 0.08839181 0.48271561 0.24974233 -2.06913090 7.10999060 -7.19829798 +C -1.32224679 0.02606908 -0.30368409 6.48241663 2.24291611 0.56845689 +O 1.12412250 -0.46937618 0.12700813 -0.00091088 -0.97561264 -2.44651508 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.18359375 pbc="F F F" +H 0.92428190 -0.10735104 -1.18993652 -0.30525875 -0.17364717 0.30525434 +H 1.16554499 0.84158689 0.41149220 -1.03848720 -1.85937691 -1.26061153 +H -1.44273829 0.86893684 -1.08725214 -1.09503400 -0.65246922 -1.40645909 +H -1.33822823 1.09760463 0.56000686 -2.92309713 0.02632952 3.73088264 +H -0.21399735 2.01352620 -0.26493531 -0.07204190 0.85343742 -0.22782382 +H 0.01260335 -1.06267071 1.30230665 -0.67323160 0.65530539 2.12420821 +C 0.45441097 0.16143377 -0.19756737 6.23403835 1.05146480 0.71634793 +C -0.71126169 1.02660239 -0.28345099 0.04170698 2.23773193 -2.09120607 +O 0.24898311 -1.12199736 0.37800267 -0.16859427 -2.13877559 -1.89059234 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.8359375 pbc="F F F" +H 0.09067214 -0.60372180 -1.25219560 -0.34597754 -1.57541263 -1.84084594 +H 1.42088604 0.20008162 -0.49868277 -1.50203919 -0.75072116 0.53790867 +H -0.30699417 1.65664852 -1.24646235 -0.12566572 1.14466774 -1.23171198 +H -1.62103784 0.92771709 -0.38514778 -1.65491152 -0.04891095 0.19466062 +H -0.02730126 1.87499952 0.45147696 -0.52154648 0.21466592 0.25521052 +H -0.63817215 -1.45237148 0.61663508 1.92371380 0.88925952 0.22844617 +C 0.30854937 -0.08018395 -0.35982025 -0.66303158 8.24140835 -0.70869303 +C -0.58830714 1.24900377 -0.29200858 5.36029959 -6.30776882 1.03900063 +O 0.27811217 -1.04153156 0.63512838 -2.47084165 -1.80718815 1.52602434 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.203125 pbc="F F F" +H 0.68908334 1.36016321 -0.32532719 -1.32721746 -1.82312298 0.97362596 +H -0.51781327 0.94360149 0.95036465 -0.41577709 0.07456058 0.56602752 +H -1.23695958 0.92309296 -1.52914059 0.89221221 -3.01853514 1.62092054 +H -0.33414212 -0.56386900 -1.83414400 -0.80664819 0.43815649 1.43161571 +H -1.80589056 -0.66114938 -0.66458958 0.85053706 0.21559344 0.13393813 +H 1.43801570 -0.75217897 0.31405899 4.35442257 -2.08465576 -4.62554407 +C 0.00822983 0.51094770 0.09216145 1.77976036 2.38750863 -1.84511995 +C -0.89497375 -0.05698301 -0.97189426 -0.08236879 2.12340260 -2.63451004 +O 0.77697664 -0.41961125 0.85500145 -5.24492073 1.68709254 4.37904644 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.55859375 pbc="F F F" +H -0.07358462 -1.41361403 0.76837456 0.82543719 3.63570285 -3.08146429 +H 0.65799212 -0.96276224 -0.85884506 0.54610509 0.03952682 -0.20930058 +H -0.79041332 0.96104932 -1.25512874 0.59653807 1.08322322 -0.62688786 +H -1.72755873 -0.69805503 -1.25084853 1.24697793 1.64299428 1.23492002 +H -1.85703683 0.56278944 0.03888455 -0.03177328 0.14974639 0.41916043 +H 1.35186255 0.04723544 1.30575871 2.18913698 -2.89985275 4.40858936 +C 0.13601933 -0.52326035 -0.00381460 -6.24244356 -6.47634125 0.31235361 +C -1.12277102 0.11752302 -0.67112237 1.35693443 -3.88410878 0.97819763 +O 0.89432633 0.39920068 0.58553505 -0.48691332 6.70910835 -3.43556809 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.609375 pbc="F F F" +H -1.41126001 0.20548540 -0.65762252 1.54642248 -0.40523952 0.41676340 +H 0.16220686 -0.16736737 -1.53210127 -1.21145535 0.41492060 2.98653531 +H 1.38493526 1.19145072 0.13341306 1.37119114 -0.27608129 0.02777293 +H 0.07247864 2.09713674 -0.45356733 -1.38452399 4.45524740 -3.24243069 +H -0.09495670 1.24150884 1.18212354 0.11580980 0.11549932 -0.25868851 +H -0.49664462 -1.90761495 0.40455002 -3.57253003 -3.20114160 -0.03048171 +C -0.29652917 0.02358683 -0.46628591 -1.49284291 -1.41380978 -4.65936232 +C 0.29115254 1.26096022 0.11829686 0.25923240 -4.17498684 4.56848383 +O 0.02811752 -1.13201404 0.31939489 4.36869574 4.48559189 0.19140804 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12890625 pbc="F F F" +H -0.15148827 -1.35035133 0.76135671 0.24622831 -0.55834961 0.30860686 +H -0.80267864 -0.80989528 -0.84154791 -0.20939356 -0.53544700 -0.75839639 +H -2.00591731 0.60652161 0.75241864 -0.56666285 -0.02371976 0.26803645 +H -0.27212241 1.19589520 1.30898750 -0.87419719 0.02881333 -0.53564990 +H -0.96731824 1.41409457 -0.34673324 -0.20512591 3.24129295 -3.92414165 +H 1.71603572 -0.16213205 0.17209864 0.82028449 0.21202397 1.36971927 +C -0.19971547 -0.52890903 0.02669811 -5.40139866 3.77245259 2.93972588 +C -0.94799846 0.79560328 0.48240569 4.27381659 -6.61999702 3.13963127 +O 1.01797938 -0.25663015 -0.49599472 1.91644919 0.48293024 -2.80753207 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" +H 1.01598990 0.08086265 -1.15841818 -0.26083690 0.21287408 1.22969508 +H 1.21715641 0.75364500 0.62585139 -0.43042439 -0.43066189 -0.77713132 +H -1.48522282 0.55315340 -1.07258546 0.30659741 0.17590153 0.31137520 +H -1.29128170 0.91950756 0.57906133 -1.29430592 0.01536900 2.14413762 +H -0.57219154 2.05329633 -0.80743259 0.03121382 -0.56400192 0.36480469 +H 0.90730023 -1.55654693 0.90237933 -0.76461619 1.47551608 -0.73161274 +C 0.58286500 0.23090702 -0.12661968 -7.33918190 -2.62409043 1.13563871 +C -0.78169644 1.03511560 -0.34571803 7.65733624 -4.09925175 -1.23447704 +O 0.16231921 -1.12713671 0.41324323 2.09421849 5.83834553 -2.44243002 diff --git a/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible.xyz b/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible.xyz new file mode 100644 index 0000000000..ee471882c8 --- /dev/null +++ b/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible.xyz @@ -0,0 +1,5763 @@ +2 +Lattice="-1.400545955 1.400545955 -1.980671676 1.400546388 -1.400546388 -1.980671063 -2.823160586 -2.823160586 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.088604233521 REF_stress="6.151656021836326e-05 6.151656021836326e-05 2.1117625149587388e-05 -0.0 0.0 3.9480777453576426e-05" REF_cohesion_energy=-8.50278920872097 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.41158008 -1.41158051 -1.98067137 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.508088888 -0.0 -0.0 -0.0 3.508088888 -0.0 -1.754044444 -1.754044444 6.186502042" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.564677314964 REF_stress="-0.0009273391913514462 -0.0009273391913514462 0.00046642406852132143 0.0 0.0 0.0" REF_cohesion_energy=-12.043686200664524 pbc="T T T" +Bi 0.00000000 0.00000000 0.25866983 -0.00000000 -0.00000000 -0.04044577 +Bi 0.00000000 0.00000000 3.86566512 0.00000000 0.00000000 0.04044577 +Au 1.75404444 1.75404444 2.06216748 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.948627215 -2.948627215 2.948627215 2.772193717 2.772193717 0.0 -2.772193717 0.0 2.772193717" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.069394066632 REF_stress="0.00020383099057427826 0.00020383099057427826 0.00020383099057427826 -5.2334984066368754e-05 5.2334984066368754e-05 -5.2334984066368754e-05" REF_cohesion_energy=-4.805864881731395 pbc="T T T" +Hg 0.04385892 -0.04385892 0.04385892 -0.00848490 0.00848490 -0.00848490 +Hg 0.99782901 -0.99782901 3.77002272 0.00848490 -0.00848490 0.00848490 +Au 1.90694082 0.86525290 1.90694082 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.981534389 1.981534389 -1.398758262 1.981534389 -1.981534389 -1.398758262 -3.410003999 -3.410003999 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.574182538087 REF_stress="-8.263418536795065e-05 -8.263418536795065e-05 3.2135516531980806e-05 -0.0 0.0 1.3772364227991774e-05" REF_cohesion_energy=-7.02626840245739 pbc="T T T" +Au -1.70500262 -1.70500262 -1.39875764 0.00000000 0.00000000 0.00000000 +Se -0.00000062 -0.00000062 0.00000062 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.676833813 1.676833813 -2.371400107 1.676833294 -1.676833294 -2.371400841 -2.371399132 -2.371399132 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675502942869 REF_stress="0.0003544088394669884 0.0003544088394669884 0.0003544088394669884 0.0 -0.0 -0.0" REF_cohesion_energy=-10.364264881468443 pbc="T T T" +Sc 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -1.18569983 -1.18569931 -2.37140047 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.771150531 1.771150531 -2.504235872 1.771149983 -1.771149983 -2.504236647 -3.53357772 -3.533578268 2.504236259" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17384.26760797273 REF_stress="-0.00032227332293500755 -0.00032227332293500755 -0.00026718386602304044 -0.0 0.0 1.1936048997592873e-05" REF_cohesion_energy=-15.714478795831383 pbc="T T T" +Pr -1.03621011 -1.03620957 -2.50423555 0.00487584 0.00487584 -0.00000000 +Pr -3.67522693 -3.67522638 -2.50423555 -0.00487584 -0.00487584 0.00000000 +Au -2.35571825 -2.35571825 0.00000071 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.08662667 2.08662667 -1.651669784 2.08662667 -2.08662667 -1.651669784 -4.490080859 -4.490080859 1.651669784" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.404967740583 REF_stress="0.00011201522905433311 0.00011201522905433311 6.059840260316382e-05 0.0 -0.0 -5.14168264511693e-05" REF_cohesion_energy=-8.777034964093218 pbc="T T T" +Au -2.97119439 -2.97119439 0.00000000 -0.00418216 -0.00418216 0.00000000 +Au -1.51888647 -1.51888647 -1.65166978 0.00418216 0.00418216 -0.00000000 +Br 0.00000000 0.00000000 -3.30333957 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.631825262 -0.0 -0.0 -0.0 2.631825262 -0.0 -1.315912631 -1.315912631 10.193870165" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5388.990005962947 REF_stress="-0.0003020738554006196 -0.0003020738554006196 -0.00011109707143913366 0.0 0.0 0.0" REF_cohesion_energy=-3.0559971878474244 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ne 0.00000000 0.00000000 6.51835238 0.00000000 0.00000000 0.00177586 +Ne 1.31591263 1.31591263 3.67551778 -0.00000000 -0.00000000 -0.00177586 +3 +Lattice="-1.414507471 1.414507471 -2.009679444 1.414507031 -1.414507031 -2.009680063 -4.6246324 -4.62463284 2.009679753" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740601621338 REF_stress="8.630681582874845e-05 8.630681582874845e-05 -0.00018914046873108706 0.0 -0.0 -8.5388658213549e-05" REF_cohesion_energy=-12.311910057377645 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -3.07460066 -3.07460066 0.00000000 0.00110146 0.00110146 -0.00000000 +Au -1.55003218 -1.55003174 -2.00967975 -0.00110146 -0.00110146 -0.00000000 +3 +Lattice="2.742880597 0.0 0.0 -0.0 2.742880597 0.0 -1.371440299 -1.371440299 6.318625358" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.091231519882 REF_stress="-0.0001726136316574969 -0.0001726136316574969 -0.0002075036210350761 0.0 0.0 -0.0" REF_cohesion_energy=-17.935460495680672 pbc="T T T" +Os 1.37144030 1.37144030 2.10620827 0.00000000 0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.06850941 0.00000000 0.00000000 -0.00551167 +Au 0.00000000 0.00000000 4.14390714 -0.00000000 -0.00000000 0.00551167 +2 +Lattice="-1.39544386 1.39544386 -1.973395002 1.395444292 -1.395444292 -1.973394391 -2.572325757 -2.572325757 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.084108827186 REF_stress="-0.00011752417474552982 -0.00011752417474552982 -0.00014139627274071558 -0.0 0.0 2.2953940379986292e-05" REF_cohesion_energy=-8.461308114886378 pbc="T T T" +Cu -3.96777081 -1.17688309 -1.97339444 0.00000000 -0.00000000 -0.00000000 +Au -1.28616386 -1.28616429 -1.97339414 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.396714105 2.396714105 -1.549723055 2.396714105 -2.396714105 -1.549723055 -2.753650717 -2.753650717 1.549723055" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3909.0263736471857 REF_stress="-3.1217358916781356e-05 -3.1217358916781356e-05 0.0002607567627166443 0.0 0.0 -0.00010742444097833584" REF_cohesion_energy=-15.898412559005465 pbc="T T T" +B -0.62442648 -0.62442648 -1.54972305 -0.00420787 -0.00420787 0.00000000 +B -0.29345560 -0.29345560 0.00000000 0.00420787 0.00420787 -0.00000000 +Au -1.83576640 -1.83576640 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="4.213917086 -4.213917086 4.213917086 1.803492677 1.803492677 -0.0 -1.803492677 -0.0 1.803492677" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4230.184723755784 REF_stress="6.427103306396162e-06 6.427103306396162e-06 6.427103306396162e-06 -8.263418536795066e-06 8.263418536795066e-06 -8.263418536795066e-06" REF_cohesion_energy=-22.12649253622385 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +C 1.50579097 -1.50579097 3.30928364 0.00011056 -0.00011056 0.00011056 +C 2.70812612 -0.90463344 2.70812612 -0.00011056 0.00011056 -0.00011056 +3 +Lattice="2.973303571 -2.973303571 2.973303571 3.267706303 3.267706303 0.0 -3.267706303 -0.0 3.267706303" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.122967748292 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -1.5608679458390678e-05 -1.8363152303989035e-06 1.8363152303989035e-06 -1.8363152303989035e-06" REF_cohesion_energy=-9.05189770681136 pbc="T T T" +Cs 2.08033714 1.18736916 2.08033714 0.00000000 0.00000000 0.00000000 +Au 2.47774289 -2.47774289 2.47774289 0.00003162 -0.00003162 0.00003162 +Au 1.38852866 -1.38852866 4.65623496 -0.00003162 0.00003162 -0.00003162 +3 +Lattice="2.87547466 0.0 -0.0 0.0 2.87547466 -0.0 -1.43773733 -1.43773733 4.877103388" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.113025628427 REF_stress="0.00012578759328232489 0.00012578759328232489 0.00023688466472145852 0.0 0.0 0.0" REF_cohesion_energy=-12.317230131046927 pbc="T T T" +Au 0.00000000 0.00000000 0.20144225 0.00000000 0.00000000 0.00329924 +Au 0.00000000 0.00000000 3.04996059 -0.00000000 -0.00000000 -0.00329924 +N 1.43773733 1.43773733 1.62570142 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.381437415 0.0 0.0 0.0 3.381437415 0.0 0.0 0.0 3.381437415" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.784707977331 REF_stress="3.305367414718026e-05 3.305367414718026e-05 3.305367414718026e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.569228296631081 pbc="T T T" +Zr 1.69071871 1.69071871 1.69071871 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="4.153574898 -0.0 -0.0 0.0 4.153574898 -0.0 -2.076787449 -2.076787449 8.256367093" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226914255837 REF_stress="6.794366352475943e-05 6.794366352475943e-05 0.00014690521843191228 0.0 0.0 0.0" REF_cohesion_energy=-6.058971361697331 pbc="T T T" +Rb 0.00000000 0.00000000 6.33550869 -0.00000000 -0.00000000 -0.00720423 +Rb 2.07678745 2.07678745 1.92085840 0.00000000 0.00000000 0.00720423 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.393672175 1.393672175 -1.972912733 1.393671743 -1.393671743 -1.972913343 -4.256641731 -4.256642162 1.972913038" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.394310602522 REF_stress="3.1217358916781356e-05 3.1217358916781356e-05 1.652683707359013e-05 0.0 -0.0 -1.652683707359013e-05" REF_cohesion_energy=-17.517902970621435 pbc="T T T" +Pt -1.39051010 -1.39050967 -1.97291248 0.00400012 0.00400012 -0.00000000 +Pt -0.02837133 -0.02837133 0.00000056 -0.00400012 -0.00400012 -0.00000000 +Au -2.83776158 -2.83776158 0.00000056 0.00000000 -0.00000000 0.00000000 +3 +Lattice="1.525484773 -1.525484773 1.525484773 3.234405675 3.234405675 -0.0 -3.234405675 -0.0 3.234405675" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10039.429163532492 REF_stress="-0.00019464941442228376 -0.00019464941442228376 -0.00019464941442228376 -0.00015608679458390678 0.00015608679458390678 -0.00015608679458390678" REF_cohesion_energy=-15.8864943809931 pbc="T T T" +Ru 1.58662996 1.64777462 1.58662996 0.00000000 0.00000000 0.00000000 +Au 1.40874600 1.82565858 4.64315168 -0.00004834 0.00004834 -0.00004834 +Au 0.05559302 -0.05559411 3.28999869 0.00004834 -0.00004834 0.00004834 +3 +Lattice="2.642182334 -0.0 -0.0 -0.0 2.642182334 0.0 -1.321091167 -1.321091167 5.312702668" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410785010874 REF_stress="-0.0002791199150206333 -0.0002791199150206333 -0.00015149600650790954 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.21678757697373 pbc="T T T" +Co 0.00000000 0.00000000 3.35394350 -0.00000000 -0.00000000 0.00300819 +Co 1.32109117 1.32109117 1.95875917 0.00000000 0.00000000 -0.00300819 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.772530417 1.772530417 -1.349786244 1.772530417 -1.772530417 -1.349786244 -3.427363525 -3.427363525 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3891.7882068708054 REF_stress="0.00025708413225584645 0.00025708413225584645 -0.00017904073496389307 0.0 -0.0 -0.0002644293931774421" REF_cohesion_energy=-9.014492336755211 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.71368176 -1.71368176 -1.34978624 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.531383758 -1.531383758 1.531383758 3.37748714 3.37748714 -0.0 -3.37748714 0.0 3.37748714" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7594.82072513234 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 -4.6826038375172033e-05 4.6826038375172033e-05 -4.6826038375172033e-05" REF_cohesion_energy=-23.886061438040088 pbc="T T T" +Ta -0.02886252 0.02886252 3.34862382 -0.00098190 0.00098190 -0.00098190 +Ta 1.56024681 1.81724033 1.56024602 0.00098190 -0.00098190 0.00098190 +Au 0.00000027 -0.00000027 -0.00000053 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.301894148 0.0 0.0 -0.0 3.301894148 -0.0 -1.650947074 -1.650947074 4.109383306" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.684549300955 REF_stress="0.0002451480832582536 0.0002451480832582536 9.640654959594242e-05 0.0 0.0 -0.0" REF_cohesion_energy=-7.631054012455934 pbc="T T T" +Zn 0.00000000 0.00000000 2.72165649 -0.00000000 0.00000000 0.00135549 +Zn 1.65094707 1.65094707 1.38772682 0.00000000 -0.00000000 -0.00135549 +Au 0.00000000 3.30189415 0.00000000 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-2.197198806 2.197198806 -1.404699097 2.197198806 -2.197198806 -1.404699097 -2.377651596 -2.377651596 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.60590738672 REF_stress="0.00024973887133425085 0.00024973887133425085 -2.2953940379986292e-05 0.0 -0.0 -0.00014323258797111448" REF_cohesion_energy=-8.983541516579862 pbc="T T T" +B -2.19719812 2.19719812 -1.40470010 0.00000000 0.00000000 0.00000000 +Au -1.18882511 -1.18882648 -1.40470010 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.827627061 -1.827627061 1.827627061 3.35106492 3.35106492 -0.0 -3.35106492 0.0 3.35106492" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.39441503897 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 2.2953940379986292e-05 -2.2953940379986292e-05 2.2953940379986292e-05" REF_cohesion_energy=-14.942694472369112 pbc="T T T" +Pr 1.72623075 1.62483381 1.72623075 -0.00000000 -0.00000000 -0.00000000 +Au 1.52302285 -1.52302321 1.52302285 -0.00000077 0.00000077 -0.00000077 +Au 0.40600079 -0.40600115 3.75706571 0.00000077 -0.00000077 0.00000077 +2 +Lattice="-1.75436255 1.75436255 -2.481019294 1.754362007 -1.754362007 -2.481020062 -2.481192768 -2.481192768 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.769413982685 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -0.0 -0.0 0.0 -8.263418536795066e-06" REF_cohesion_energy=-7.731309268583573 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.24059666 -1.24059611 -2.48101968 0.00000000 -0.00000000 0.00000000 +2 +Lattice="3.137442371 -0.0 -0.0 -0.0 3.137442371 -0.0 -0.0 -0.0 3.137442371" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5930.719257547388 REF_stress="0.00027269281171423716 0.00027269281171423716 0.00027269281171423716 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.712785927588811 pbc="T T T" +Tc 1.56872119 1.56872119 1.56872119 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.756661736 1.756661736 -1.431277854 1.756661736 -1.756661736 -1.431277854 -5.230229094 -5.230229094 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4310.6165989969095 REF_stress="0.0002745291269446361 0.0002745291269446361 -2.7544728455983548e-06 -0.0 0.0 -0.0002855470183270295" REF_cohesion_energy=-2.7742391509191293 pbc="T T T" +Ar -5.23023011 -5.23023011 -2.86255428 0.00000000 0.00000000 0.00000000 +Au -2.61511557 -2.61511557 -1.43127642 0.00000000 0.00000000 -0.00000000 +2 +Lattice="-1.678847591 1.678847591 -2.374248389 1.678847072 -1.678847072 -2.374249124 -2.374248691 -2.374248691 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5273.1615953792125 REF_stress="-5.14168264511693e-05 -5.14168264511693e-05 -5.14168264511693e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-12.514930498512513 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.18712461 -1.18712409 -2.37424876 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.643950659 1.643950659 -1.372018049 1.643950659 -1.643950659 -1.372018049 -5.110567242 -5.110567242 1.372018049" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9139.373912488398 REF_stress="0.0001083425985935353 0.0001083425985935353 8.814313105914735e-05 0.0 0.0 6.427103306396161e-05" REF_cohesion_energy=-25.412682396297896 pbc="T T T" +Os -1.61550125 -1.61550125 -1.37201887 -0.00412713 -0.00412713 0.00000000 +Os -0.08802080 -0.08802080 -0.00000082 0.00412713 0.00412713 0.00000000 +Au -3.40704465 -3.40704465 -0.00000082 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.849246148 0.0 -0.0 0.0 2.849246148 -0.0 -1.424623074 -1.424623074 5.046413938" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.323028738447 REF_stress="-0.00015516863696870734 -0.00015516863696870734 -9.089760390474572e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-12.58389221620655 pbc="T T T" +B 1.42462307 1.42462307 1.68213817 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.28319293 0.00000000 0.00000000 0.00026945 +Au 0.00000000 0.00000000 3.08108340 -0.00000000 -0.00000000 -0.00026945 +3 +Lattice="2.844032348 0.0 0.0 0.0 2.844032348 0.0 -1.422016174 -1.422016174 6.079709535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.00011660601713033036 -0.00011660601713033036 -7.528892444635504e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.578773373358672 pbc="T T T" +P 1.42201617 1.42201617 2.02657003 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.07374765 0.00000000 0.00000000 -0.00134674 +Au 0.00000000 0.00000000 3.97939241 -0.00000000 -0.00000000 0.00134674 +3 +Lattice="2.878520733 0.0 0.0 0.0 2.878520733 0.0 -1.439260367 -1.439260367 4.948191542" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7717.868416265615 REF_stress="-6.059840260316382e-05 -6.059840260316382e-05 0.00023045756141506238 -0.0 -0.0 0.0" REF_cohesion_energy=-12.664144677685726 pbc="T T T" +Au 0.00000000 0.00000000 0.22815833 0.00000000 0.00000000 -0.00438579 +Au 0.00000000 0.00000000 3.07063545 -0.00000000 -0.00000000 0.00438579 +C 1.43926037 1.43926037 1.64939689 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.695001672 1.695001672 -2.397087386 1.695002196 -1.695002196 -2.397086644 -2.461618684 -2.461618684 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5702.952599219128 REF_stress="0.0002166851971870706 0.0002166851971870706 0.00012762390851272379 -0.0 0.0 8.079787013755175e-05" REF_cohesion_energy=-6.949878203227854 pbc="T T T" +In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.23080908 -1.23080960 -2.39708701 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.344580111 1.344580111 -1.900187901 1.344580527 -1.344580527 -1.900187312 -2.897353497 -2.897353497 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.571425198252 REF_stress="-0.00025616597464064704 -0.00025616597464064704 -0.0002644293931774421 0.0 -0.0 1.652683707359013e-05" REF_cohesion_energy=-12.643996201552 pbc="T T T" +V -1.34458011 1.34458011 -1.90018736 0.00000000 0.00000000 0.00000000 +Au -1.44867654 -1.44867696 -1.90018707 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.568814082 -1.568814082 1.568814082 3.133711513 3.133711513 -0.0 -3.133711513 -0.0 3.133711513" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.790396998873 REF_stress="9.640654959594242e-05 9.640654959594242e-05 9.640654959594242e-05 0.00031217358916781356 -0.00031217358916781356 0.00031217358916781356" REF_cohesion_energy=-12.735537601372926 pbc="T T T" +Pd -0.01726455 0.01726455 3.11644697 0.01042325 -0.01042325 0.01042325 +Pd 1.58607863 1.54763288 1.58607863 -0.01042325 0.01042325 -0.01042325 +Au -3.13371151 0.00000000 3.13371151 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.411126494 1.411126494 -1.99563322 1.411126931 -1.411126931 -1.995632603 -2.5770752 -2.5770752 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.5560175258693 REF_stress="-0.00011109707143913366 -0.00011109707143913366 -0.0001615957402751035 0.0 -0.0 4.958051122077039e-05" REF_cohesion_energy=-6.846751733659403 pbc="T T T" +Li -3.98820103 -1.16594805 -1.99563266 0.00000000 0.00000000 0.00000000 +Au -1.28853672 -1.28853716 -1.99563235 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.420996263 -0.0 -0.0 -0.0 3.420996263 -0.0 -1.710498132 -1.710498132 4.161006423" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.015265518718 REF_stress="9.365207675034407e-05 9.365207675034407e-05 0.0001918949415766854 -0.0 -0.0 0.0" REF_cohesion_energy=-5.729703713413073 pbc="T T T" +Au 0.00000000 0.00000000 -0.04193952 -0.00000000 -0.00000000 -0.00019206 +Au 0.00000000 0.00000000 2.81594488 0.00000000 0.00000000 0.00019206 +He 1.71049813 1.71049813 1.38700268 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.748267038 1.748267038 -2.471375556 1.748266498 -1.748266498 -2.471376321 -2.846904451 -2.846904992 2.471375939" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.135817347267 REF_stress="-0.0003140099043982125 -0.0003140099043982125 3.856261983837697e-05 -0.0 0.0 0.00020291283295907883" REF_cohesion_energy=-13.245332161117403 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -1.89439078 -1.89439078 0.00000000 0.00111869 0.00111869 -0.00000000 +Au -0.95251421 -0.95251367 -2.47137594 -0.00111869 -0.00111869 0.00000000 +2 +Lattice="-2.077835352 2.077835352 -1.689452609 2.077835352 -2.077835352 -1.689452609 -4.621539625 -4.621539625 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.465361881558 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -7.345260921595614e-06 -0.0 0.0 3.2135516531980806e-05" REF_cohesion_energy=-1.4745256946580412 pbc="T T T" +Au -2.31077013 -2.31077013 -1.68945160 0.00000000 0.00000000 0.00000000 +Xe -0.00000032 -0.00000032 0.00000100 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.717160746 -0.0 0.0 -0.0 3.717160746 0.0 -1.858580373 -1.858580373 4.59662956" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.203299966097 REF_stress="7.804339729195339e-05 7.804339729195339e-05 3.9480777453576426e-05 0.0 -0.0 0.0" REF_cohesion_energy=-14.751579399495313 pbc="T T T" +Pr 1.85858037 1.85858037 1.53221011 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.02363124 -0.00000000 -0.00000000 0.00067363 +Au 0.00000000 0.00000000 3.08805145 0.00000000 0.00000000 -0.00067363 +3 +Lattice="3.407358018 -0.0 -0.0 -0.0 3.407358018 -0.0 -1.703679009 -1.703679009 6.521719587" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488026224193 REF_stress="-1.1936048997592873e-05 -1.1936048997592873e-05 -1.0099733767193969e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.858633588093653 pbc="T T T" +Pb 0.00000000 0.00000000 0.30071838 -0.00000000 -0.00000000 -0.00019952 +Pb 0.00000000 0.00000000 4.04709418 0.00000000 0.00000000 0.00019952 +Au 1.70367901 1.70367901 2.17390628 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.772141471 0.0 0.0 -0.0 3.772141471 0.0 -1.886070735 -1.886070735 5.932722977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698345917842 REF_stress="2.4790255610385195e-05 2.4790255610385195e-05 -1.1936048997592873e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.939218492621876 pbc="T T T" +Rb 1.88607074 1.88607074 1.97757420 -0.00000000 -0.00000000 0.00000000 +Au 1.88607074 1.88607074 5.12471432 -0.00000000 -0.00000000 0.00015118 +Au 0.00000000 0.00000000 4.76315705 0.00000000 0.00000000 -0.00015118 +3 +Lattice="-1.517908291 1.517908291 -1.634319494 1.517908291 -1.517908291 -1.634319494 -4.776884523 -4.776884523 1.634319494" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.406448107323 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 0.00017444994688789583 0.0 0.0 0.0001726136316574969" REF_cohesion_energy=-26.26955335742332 pbc="T T T" +Mo -1.55025734 -1.55025734 -1.63432058 -0.00561349 -0.00561349 0.00000000 +Mo -0.04203930 -0.04203930 -0.00000109 0.00561349 0.00561349 -0.00000000 +Au -3.18459058 -3.18459058 -0.00000109 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.914595546 -1.914595546 1.914595546 3.293500406 3.293500406 -0.0 -3.293500406 -0.0 3.293500406" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.021477071323 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-14.96137169672329 pbc="T T T" +Y 1.73603220 1.55746820 1.73603220 0.00000000 0.00000000 0.00000000 +Au 1.59549645 -1.59549645 1.59549645 0.00000000 -0.00000000 0.00000000 +Au 0.49766310 -0.49766310 3.79116351 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.813131844 1.813131844 -2.558842847 1.813131285 -1.813131285 -2.55884364 -3.014368997 -3.014369557 2.558843244" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267675220814 REF_stress="-6.518919067916107e-05 -6.518919067916107e-05 0.00019464941442228376 -0.0 0.0 0.00013405101181911995" REF_cohesion_energy=-11.148183552813862 pbc="T T T" +In -1.20123734 -4.82750047 -0.00000040 0.00000000 0.00000000 0.00000000 +Au -2.00599538 -2.00599538 0.00000000 -0.00306861 -0.00306861 0.00000000 +Au -1.00837344 -1.00837288 -2.55884324 0.00306861 0.00306861 -0.00000000 +3 +Lattice="3.072822869 -0.0 0.0 -0.0 3.072822869 0.0 -1.536411434 -1.536411434 5.750572588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.061035540156 REF_stress="-0.00016435021312070184 -0.00016435021312070184 -0.0001579231098143057 0.0 0.0 -0.0" REF_cohesion_energy=-9.007556564535662 pbc="T T T" +Au 1.53641143 1.53641143 5.68504080 -0.00000000 -0.00000000 0.00215561 +Au 0.00000000 0.00000000 3.89924684 0.00000000 0.00000000 -0.00215561 +Cl 1.53641143 1.53641143 1.91685753 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="3.495597348 -0.0 -0.0 -0.0 3.495597348 -0.0 -1.747798674 -1.747798674 4.026468205" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.135810000193 REF_stress="-0.00024239361041265527 -0.00024239361041265527 -0.00011752417474552982 0.0 -0.0 0.0" REF_cohesion_energy=-13.24532481404276 pbc="T T T" +Si 1.74779867 1.74779867 1.34215618 -0.00000000 -0.00000000 -0.00000000 +Au 1.74779867 1.74779867 4.02156881 -0.00000000 -0.00000000 -0.00202654 +Au 0.00000000 0.00000000 2.68921177 0.00000000 0.00000000 0.00202654 +3 +Lattice="3.669240652 -0.0 -0.0 0.0 3.669240652 -0.0 -1.834620326 -1.834620326 4.52834092" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.178781648865 REF_stress="3.856261983837697e-05 3.856261983837697e-05 0.00019924020249828103 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.78251368866404 pbc="T T T" +Dy 1.83462033 1.83462033 1.50944660 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.01350841 -0.00000000 -0.00000000 -0.00638713 +Au 0.00000000 0.00000000 3.03240160 0.00000000 0.00000000 0.00638713 +2 +Lattice="3.882824229 0.0 0.0 0.0 3.882824229 0.0 0.0 0.0 3.882824229" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.049373837218 REF_stress="-0.0003094191163222152 -0.0003094191163222152 -0.0003094191163222152 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.058537650317703 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Xe 1.94141211 1.94141211 1.94141211 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.801693395 -1.801693395 1.801693395 3.354877146 3.354877146 -0.0 -3.354877146 0.0 3.354877146" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.38251841092 REF_stress="8.447050059834955e-05 8.447050059834955e-05 8.447050059834955e-05 0.0001652683707359013 -0.0001652683707359013 0.0001652683707359013" REF_cohesion_energy=-14.734879256418935 pbc="T T T" +Nd 1.71885705 1.63602009 1.71885705 0.00000000 0.00000000 0.00000000 +Au 1.50141169 -1.50141169 1.50141169 0.00000360 -0.00000360 0.00000360 +Au 0.38311867 -0.38311867 3.73799581 -0.00000360 0.00000360 -0.00000360 +3 +Lattice="3.246545395 -3.246545395 3.246545395 2.535568553 2.535568553 0.0 -2.535568553 0.0 2.535568553" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19975.291275709274 REF_stress="1.1017891382393419e-05 1.1017891382393419e-05 1.1017891382393419e-05 -3.029920130158191e-05 3.029920130158191e-05 -3.029920130158191e-05" REF_cohesion_energy=-13.9519623939741 pbc="T T T" +Sm 1.14728457 -1.14728457 3.68285312 0.00213941 -0.00213941 0.00213941 +Sm 2.09926083 0.43630772 2.09926083 -0.00213941 0.00213941 -0.00213941 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.987883047 1.987883047 -2.810893467 1.987882432 -1.987882432 -2.810894337 -5.453846209 -5.453846824 2.810893902" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.990833221207 REF_stress="-8.263418536795066e-06 -8.263418536795066e-06 9.457023436554353e-05 -0.0 0.0 -9.640654959594242e-05" REF_cohesion_energy=-6.33773555850712 pbc="T T T" +K -2.32306024 -2.32305962 -2.81089311 -0.01684741 -0.01684741 0.00000000 +K -4.94873840 -4.94873779 -2.81089311 0.01684741 0.01684741 -0.00000000 +Au -3.63589901 -3.63589901 0.00000080 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.046868868 -0.0 0.0 -0.0 3.046868868 -0.0 0.0 -0.0 3.046868868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.06769750552 REF_stress="-0.00014047811512551611 -0.00014047811512551611 -0.00014047811512551611 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.444896793220323 pbc="T T T" +Cu 1.52343443 1.52343443 1.52343443 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.579087007 -0.0 0.0 -0.0 3.579087007 0.0 0.0 0.0 3.579087007" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.173533389867 REF_stress="-0.0002203578276478684 -0.0002203578276478684 -0.0002203578276478684 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.8004517457684415 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.78954350 1.78954350 1.78954350 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.741914096 0.0 0.0 -0.0 2.741914096 -0.0 -1.370957048 -1.370957048 5.009192954" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.577776475051 REF_stress="0.0003195188500894092 0.0003195188500894092 0.00027636544217503496 0.0 0.0 0.0" REF_cohesion_energy=-15.828494977349692 pbc="T T T" +Ni 0.00000000 0.00000000 3.20104100 0.00000000 -0.00000000 -0.00071965 +Ni 1.37095705 1.37095705 1.80815195 -0.00000000 0.00000000 0.00071965 +Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.158855598 -0.0 0.0 0.0 3.158855598 -0.0 0.0 -0.0 3.158855598" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.048577920539 REF_stress="1.8363152303989035e-05 1.8363152303989035e-05 1.8363152303989035e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.462762895738706 pbc="T T T" +Pd 1.57942780 1.57942780 1.57942780 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.629064668 -1.629064668 1.629064668 3.623479867 3.623479867 -0.0 -3.623479867 -0.0 3.623479867" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.504700815396 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -1.3772364227991774e-05 -2.4790255610385195e-05 2.4790255610385195e-05 -2.4790255610385195e-05" REF_cohesion_energy=-9.00299600589642 pbc="T T T" +K 1.75084875 1.87263226 1.75084875 0.00000000 0.00000000 0.00000000 +Au 1.35755446 -1.35755332 1.35755446 0.00000000 -0.00000000 0.00000000 +Au 0.14972784 -0.14972670 3.77320770 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.683689899 -2.683689899 2.683689899 2.296153121 2.296153121 0.0 -2.296153121 -0.0 2.296153121" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7561.011991725686 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 2.4790255610385195e-05 -2.4790255610385195e-05 2.4790255610385195e-05" REF_cohesion_energy=-13.272855203445943 pbc="T T T" +B 1.65994798 0.63620514 1.65994798 0.00000000 0.00000000 0.00000000 +Au 0.16265063 -0.16265063 0.16265063 -0.00022523 0.00022523 -0.00022523 +Au 0.86109222 -0.86109222 3.15724534 0.00022523 -0.00022523 0.00022523 +2 +Lattice="3.054120877 0.0 0.0 0.0 3.054120877 0.0 0.0 0.0 3.054120877" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.5386844185746 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -1.8363152303989035e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.829418626364713 pbc="T T T" +Li 1.52706044 1.52706044 1.52706044 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.582466761 -1.582466761 1.582466761 3.073680043 3.073680043 0.0 -3.073680043 0.0 3.073680043" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.47312269877 REF_stress="0.00012486943566712542 0.00012486943566712542 0.00012486943566712542 -6.702550590955998e-05 6.702550590955998e-05 -6.702550590955998e-05" REF_cohesion_energy=-7.41962741027055 pbc="T T T" +Zn 0.00545965 -0.00545965 3.07913970 0.00514503 -0.00514503 0.00514503 +Zn 1.57700711 1.49667294 1.57700711 -0.00514503 0.00514503 -0.00514503 +Au 4.65614680 1.49121328 1.58246676 -0.00000000 0.00000000 0.00000000 +3 +Lattice="1.632700307 -1.632700307 1.632700307 2.390975767 2.390975767 -0.0 -2.390975767 0.0 2.390975767" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3767.7196203985973 REF_stress="3.580814699277862e-05 3.580814699277862e-05 3.580814699277862e-05 4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-9.029063119307011 pbc="T T T" +H -0.79699212 0.79699212 1.59398423 0.00000000 -0.00000000 0.00000000 +H 0.79699173 1.59398404 0.79699231 -0.00000000 0.00000000 -0.00000000 +Au -0.00000019 0.00000019 0.00000039 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.654540394 -0.0 0.0 -0.0 3.654540394 0.0 -1.827270197 -1.827270197 6.145488362" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13884.42609514231 REF_stress="0.00012946022374312269 0.00012946022374312269 0.00026902018125343936 0.0 0.0 -0.0" REF_cohesion_energy=-6.064851261409785 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +I 0.00000000 0.00000000 4.38512653 0.00000000 0.00000000 -0.00363194 +I 1.82727020 1.82727020 1.76036183 -0.00000000 -0.00000000 0.00363194 +3 +Lattice="3.65662209 0.0 0.0 0.0 3.65662209 0.0 -1.828311045 -1.828311045 4.511445648" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.17600673262 REF_stress="-0.00030850095870701576 -0.00030850095870701576 -2.570841322558465e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-12.50851339341898 pbc="T T T" +Er 1.82831104 1.82831104 1.50381534 -0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.01000497 0.00000000 0.00000000 -0.00449403 +Au 0.00000000 0.00000000 3.01763565 -0.00000000 -0.00000000 0.00449403 +3 +Lattice="-1.709758278 1.709758278 -2.415634945 1.709757749 -1.709757749 -2.415635693 -3.116920704 -3.116921232 2.415635319" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614341804589 REF_stress="0.00025249334417984924 0.00025249334417984924 9.273391913514463e-05 0.0 -0.0 -0.00013955995751031665" REF_cohesion_energy=-10.932372386108 pbc="T T T" +Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.10964065 -2.10964065 0.00000000 0.00380780 0.00380780 -0.00000000 +Au -1.00728058 -1.00728005 -2.41563532 -0.00380780 -0.00380780 -0.00000000 +3 +Lattice="2.835846341 -0.0 0.0 -0.0 2.835846341 0.0 -1.41792317 -1.41792317 6.536930528" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740547742797 REF_stress="-0.00021852151241746952 -0.00021852151241746952 -0.00026351123556224264 0.0 0.0 -0.0" REF_cohesion_energy=-12.311856178836933 pbc="T T T" +As 1.41792317 1.41792317 2.17897628 0.00000000 0.00000000 0.00000000 +Au 1.41792317 1.41792317 6.52513133 0.00000000 0.00000000 -0.00165142 +Au 0.00000000 0.00000000 4.36975176 -0.00000000 -0.00000000 0.00165142 +3 +Lattice="2.932362517 0.0 0.0 0.0 2.932362517 0.0 -1.466181259 -1.466181259 4.526950053" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5054.678887473854 REF_stress="2.9381043686382456e-05 2.9381043686382456e-05 0.00012486943566712542 -0.0 -0.0 0.0" REF_cohesion_energy=-8.591030558694001 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +F 0.00000000 0.00000000 3.28817882 -0.00000000 -0.00000000 0.00043657 +F 1.46618126 1.46618126 1.23877123 0.00000000 0.00000000 -0.00043657 +3 +Lattice="3.266204011 -0.0 0.0 -0.0 3.266204011 0.0 -1.633102005 -1.633102005 6.427046586" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758100235016 REF_stress="4.0398935068775876e-05 4.0398935068775876e-05 2.2953940379986292e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-12.332363338916366 pbc="T T T" +Sn 0.00000000 0.00000000 4.55176542 0.00000000 0.00000000 -0.05505606 +Sn 1.63310201 1.63310201 1.87528116 -0.00000000 -0.00000000 0.05505606 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +2 +Lattice="3.525633558 -0.0 -0.0 0.0 3.525633558 -0.0 -0.0 -0.0 3.525633558" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.650811600153 REF_stress="5.6007614527166554e-05 5.6007614527166554e-05 5.6007614527166554e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.216944124054862 pbc="T T T" +Ho 1.76281678 1.76281678 1.76281678 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.14377228 -3.14377228 3.14377228 2.928177964 2.928177848 -1.16e-07 -2.928177964 -1.16e-07 2.928177848" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.783259910554 REF_stress="-0.00022311230049346675 -0.00022311230049346675 -0.00022311230049346675 -3.856261983837697e-05 3.856261983837697e-05 -3.856261983837697e-05" REF_cohesion_energy=-8.803872167453846 pbc="T T T" +Tl 0.12356813 2.80460861 3.05174537 -0.01453959 0.01453959 -0.01453959 +Tl 0.99622149 -0.99622260 3.92439885 0.01453959 -0.01453959 0.01453959 +Au 2.02398379 0.90419306 2.02398318 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.254605172 2.254605172 -1.603622742 2.254605172 -2.254605172 -1.603622742 -3.389146764 -3.389146764 1.603622742" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.3490212530505 REF_stress="3.488998937757916e-05 3.488998937757916e-05 -2.0199467534387938e-05 -0.0 -0.0 1.9281309919188485e-05" REF_cohesion_energy=-12.55322575567061 pbc="T T T" +Au -2.41299147 -2.41299147 0.00000000 -0.00518360 -0.00518360 0.00000000 +Au -0.97615529 -0.97615529 -1.60362274 0.00518360 0.00518360 -0.00000000 +N 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.384441816 1.384441816 -1.953934302 1.384441389 -1.384441389 -1.953934908 -4.292639561 -4.292639988 1.953934605" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.6348267414905 REF_stress="4.958051122077039e-05 4.958051122077039e-05 0.00017169547404229747 -0.0 0.0 4.590788075997259e-06" REF_cohesion_energy=-10.808790297180167 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -2.94983708 -2.94983708 0.00000000 -0.00040083 -0.00040083 0.00000000 +Au -1.34280291 -1.34280248 -1.95393460 0.00040083 0.00040083 -0.00000000 +2 +Lattice="-1.652750245 1.652750245 -1.350517115 1.652750245 -1.652750245 -1.350517115 -5.315278291 -5.315278291 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4563.462235788256 REF_stress="-0.0003277822686262043 -0.0003277822686262043 -0.00017353178927269637 0.0 -0.0 0.00022678493095426458" REF_cohesion_energy=-3.436846074656387 pbc="T T T" +Au -2.65763949 -2.65763949 -1.35051685 0.00000000 0.00000000 0.00000000 +Ne -0.00000035 -0.00000035 0.00000027 0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.663145846 0.0 0.0 0.0 3.663145846 0.0 -1.831572923 -1.831572923 4.776082002" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.207801944394 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -0.0001689410011966991 -0.0 0.0 0.0" REF_cohesion_energy=-8.57986916790469 pbc="T T T" +Au 1.83157292 1.83157292 4.36130523 0.00000000 0.00000000 -0.00138737 +Au 0.00000000 0.00000000 3.59883226 -0.00000000 -0.00000000 0.00138737 +Br 1.83157292 1.83157292 1.59202775 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="1.749107769 -1.749107769 1.749107769 3.25713197 3.25713197 0.0 -3.25713197 -0.0 3.25713197" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9440.968946879997 REF_stress="0.00026626570840784103 0.00026626570840784103 0.00026626570840784103 8.630681582874845e-05 -8.630681582874845e-05 8.630681582874845e-05" REF_cohesion_energy=-10.849455211997338 pbc="T T T" +In 1.66874688 1.58838509 1.66874688 0.00000000 0.00000000 0.00000000 +Au 1.75894569 -1.75894569 1.75894569 0.00288606 -0.00288606 0.00288606 +Au 0.07052388 -0.07052388 3.32765585 -0.00288606 0.00288606 -0.00288606 +3 +Lattice="-3.212010464 3.212010464 -1.499170736 3.212010464 -3.212010464 -1.499170736 -3.69689544 -3.69689544 1.499170736" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4853.456285795233 REF_stress="0.00013221469658872105 0.00013221469658872105 -0.00023229387664546128 -0.0 0.0 -0.000313091746783013" REF_cohesion_energy=-13.420723670193183 pbc="T T T" +Au -2.46459696 -2.46459696 0.00000000 0.00000000 0.00000000 0.00000000 +O -1.59125882 -1.59125882 -1.49917074 0.00154575 0.00154575 0.00000000 +O -3.33793510 -3.33793510 -1.49917074 -0.00154575 -0.00154575 0.00000000 +3 +Lattice="1.595510298 -1.595510298 1.595510298 3.436094401 3.436094401 0.0 -3.436094401 0.0 3.436094401" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.92616928324 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 0.00019648572965268266 -0.00019648572965268266 0.00019648572965268266" REF_cohesion_energy=-15.981202930539439 pbc="T T T" +Nd -0.34770357 0.34770357 3.08839200 0.00068880 -0.00068880 0.00068880 +Nd 1.94321309 1.49288131 1.94321425 -0.00068880 0.00068880 -0.00068880 +Au -0.00000039 0.00000039 0.00000078 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.884073346 0.0 0.0 -0.0 3.884073346 -0.0 -1.942036673 -1.942036673 4.427205108" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.79404516738 REF_stress="-0.000170777316427098 -0.000170777316427098 -0.00015516863696870734 0.0 0.0 0.0" REF_cohesion_energy=-11.845642772077554 pbc="T T T" +Tb 0.00000000 0.00000000 3.14482845 -0.00000000 0.00000000 0.00982650 +Tb 1.94203667 1.94203667 1.28237665 0.00000000 -0.00000000 -0.00982650 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.79373014 -6.45e-07 -2.58e-06 -6.45e-07 3.79373014 -2.58e-06 -1.896862717 -1.896862717 4.79826881" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.968317085087 REF_stress="0.0009631473383442247 0.0009631473383442247 -0.0018693689045460838 -0.0 -0.0 0.0" REF_cohesion_energy=-6.980776992187202 pbc="T T T" +Na 0.00000141 0.00000141 3.33238367 -0.00000000 -0.00000000 -0.13719792 +Na 1.89686537 1.89686537 1.46587998 0.00000000 0.00000000 0.13719792 +Au 3.79372949 3.79372949 -0.00000516 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.937897881 -1.937897881 1.937897881 2.611080853 2.611080853 -0.0 -2.611080853 -0.0 2.611080853" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5055.611942560871 REF_stress="0.00013313285420392051 0.00013313285420392051 0.00013313285420392051 0.00020658546341987663 -0.00020658546341987663 0.00020658546341987663" REF_cohesion_energy=-9.524085645711239 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +F 0.64859770 -0.64859770 3.25967855 -0.00724820 0.00724820 -0.00724820 +F 1.28930018 1.32178067 1.28930018 0.00724820 -0.00724820 0.00724820 +3 +Lattice="3.676183135 -0.0 -0.0 -0.0 3.676183135 0.0 -1.838091568 -1.838091568 4.532814037" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.10704964651 REF_stress="3.9480777453576426e-05 3.9480777453576426e-05 0.00012119680520632764 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.957692470710754 pbc="T T T" +Tb 1.83809157 1.83809157 1.51093764 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.01169315 -0.00000000 0.00000000 -0.02389352 +Au 0.00000000 0.00000000 3.03356843 0.00000000 -0.00000000 0.02389352 +3 +Lattice="2.933620642 -2.933620642 2.933620642 2.941602227 2.941602227 -0.0 -2.941602227 0.0 2.941602227" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4457.614101879078 REF_stress="-0.00023504834949105964 -0.00023504834949105964 -0.00023504834949105964 -8.35523429831501e-05 8.35523429831501e-05 -8.35523429831501e-05" REF_cohesion_energy=-11.012806468777853 pbc="T T T" +Te 1.10272351 -1.10272351 4.04432574 -0.01503375 0.01503375 -0.01503375 +Te 1.83089713 1.11070509 1.83089713 0.01503375 -0.01503375 0.01503375 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.278905609 2.278905609 -2.005706514 2.278905609 -2.278905609 -2.005706514 -4.389052722 -4.389052722 2.005706514" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4456.840650538189 REF_stress="0.0002901378064030267 0.0002901378064030267 7.620708206155449e-05 0.0 0.0 0.0001726136316574969" REF_cohesion_energy=-10.239355127889212 pbc="T T T" +Te -1.64866697 -1.64866697 -2.00570490 -0.06679315 -0.06679315 0.00000000 +Te -4.20340637 -4.20340637 -2.00570490 0.06679315 0.06679315 -0.00000000 +Au -2.92603667 -2.92603667 0.00000161 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.400576054 2.400576054 -1.872152845 2.400576054 -2.400576054 -1.872152845 -4.249622891 -4.249622891 1.872152845" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.775168533482 REF_stress="4.866235360557094e-05 4.866235360557094e-05 7.620708206155449e-05 0.0 0.0 7.896155490715285e-05" REF_cohesion_energy=-8.419390614881195 pbc="T T T" +Au -2.77183512 -2.77183512 0.00000000 0.00010259 0.00010259 -0.00000000 +Au -1.47778777 -1.47778777 -1.87215284 -0.00010259 -0.00010259 0.00000000 +I 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.508088044 1.508088044 -1.82218026 1.508088044 -1.508088044 -1.82218026 -4.69401477 -4.69401477 1.82218026" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7595.755862026279 REF_stress="-0.00010558812574793694 -0.00010558812574793694 -0.0001882223111158876 0.0 -0.0 -3.580814699277862e-05" REF_cohesion_energy=-24.82119833197885 pbc="T T T" +Ta -1.56723829 -1.56723829 -1.82217970 0.00387182 0.00387182 -0.00000000 +Ta 0.00256764 0.00256764 0.00000056 -0.00387182 -0.00387182 0.00000000 +Au -3.12934271 -3.12934271 0.00000056 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.21116655 0.0 -0.0 0.0 3.21116655 -0.0 -1.605583275 -1.605583275 5.771196059" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.832969772945 REF_stress="-5.6925772142366004e-05 -5.6925772142366004e-05 -0.00023872097995185744 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.656410663645147 pbc="T T T" +Hf 0.00000000 0.00000000 3.90266057 -0.00000000 -0.00000000 -0.00161182 +Hf 1.60558327 1.60558327 1.86853549 0.00000000 0.00000000 0.00161182 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.632083984 1.632083984 -2.308322473 1.632083479 -1.632083479 -2.308323188 -4.075545517 -4.075546022 2.308322831" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.842202591569 REF_stress="0.00017353178927269637 0.00017353178927269637 -1.8363152303989035e-05 0.0 -0.0 8.079787013755175e-05" REF_cohesion_energy=-20.52801388226817 pbc="T T T" +Zr -1.41506142 -1.41506092 -2.30832218 0.00555024 0.00555024 -0.00000000 +Zr -4.01899946 -4.01899896 -2.30832218 -0.00555024 -0.00555024 0.00000000 +Au -2.71703019 -2.71703019 0.00000065 0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.237372593 -0.0 0.0 -0.0 3.237372593 0.0 -1.618686296 -1.618686296 4.279318234" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.277371825062 REF_stress="2.3872097995185745e-05 2.3872097995185745e-05 -0.00015884126742950514 -0.0 -0.0 0.0" REF_cohesion_energy=-8.975610892742225 pbc="T T T" +Li 0.00000000 0.00000000 2.93799037 0.00000000 0.00000000 -0.00923617 +Li 1.61868630 1.61868630 1.34132786 -0.00000000 -0.00000000 0.00923617 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.382685691 -0.0 0.0 0.0 3.382685691 0.0 -1.691342845 -1.691342845 4.41402973" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.696229220332 REF_stress="0.00021209440911107333 0.00021209440911107333 -0.00025616597464064704 -0.0 -0.0 0.0" REF_cohesion_energy=-10.461742277631856 pbc="T T T" +Ag 0.00000000 0.00000000 2.94273154 0.00000000 0.00000000 -0.00630229 +Ag 1.69134285 1.69134285 1.47129819 -0.00000000 -0.00000000 0.00630229 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.521136801 1.521136801 -2.118313857 1.521136338 -1.521136338 -2.118314523 -4.615188607 -4.61518907 2.11831419" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.103324893573 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 1.0099733767193969e-05 0.0 -0.0 -2.754472845598355e-05" REF_cohesion_energy=-4.839795708672682 pbc="T T T" +Hg -3.13820470 -3.13820470 0.00000000 0.00137503 0.00137503 0.00000000 +Hg -1.47698437 -1.47698391 -2.11831419 -0.00137503 -0.00137503 -0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.462952455 1.462952455 -2.068926579 1.462952002 -1.462952002 -2.06892722 -2.068926854 -2.068926854 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.703309546045 REF_stress="-0.00024239361041265527 -0.00024239361041265527 -0.00024239361041265527 -0.0 0.0 -0.0" REF_cohesion_energy=-8.247567092364989 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -1.03446365 -1.03446320 -2.06892690 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.735120652 1.735120652 -2.435925055 1.735120119 -1.735120119 -2.435925814 -2.972486965 -2.972487498 2.435925435" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.208421920204 REF_stress="0.00011109707143913366 0.00011109707143913366 -5.6925772142366004e-05 0.0 -0.0 0.00012119680520632764" REF_cohesion_energy=-11.477776437604916 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au -1.99673459 -1.99673459 0.00000000 -0.00228160 -0.00228160 0.00000000 +Au -0.97575291 -0.97575237 -2.43592543 0.00228160 0.00228160 -0.00000000 +3 +Lattice="2.176433186 -2.176433186 2.176433186 2.340230798 2.340230798 -0.0 -2.340230798 -0.0 2.340230798" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4853.640490809286 REF_stress="0.00010191549528713913 0.00010191549528713913 0.00010191549528713913 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-13.60492868424626 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 0.90196023 -0.90196023 3.24219103 0.00075153 -0.00075153 0.00075153 +O 1.27447295 1.06575784 1.27447295 -0.00075153 0.00075153 -0.00075153 +3 +Lattice="3.403504808 0.0 -0.0 0.0 3.403504808 0.0 -1.701752404 -1.701752404 5.095186858" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717510759077 REF_stress="0.00015333232173830844 0.00015333232173830844 -0.00024973887133425085 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.772544406376255 pbc="T T T" +Nd 0.00000000 0.00000000 3.11559388 -0.00000000 0.00000000 -0.00253999 +Nd 1.70175240 1.70175240 1.97959298 0.00000000 -0.00000000 0.00253999 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.407208484 -0.0 0.0 0.0 3.407208484 -0.0 -1.703604242 -1.703604242 4.37310745" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9404.80536711683 REF_stress="-0.00020658546341987663 -0.00020658546341987663 -6.610734829436053e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.16287929153077 pbc="T T T" +Ta 1.70360424 1.70360424 1.45770181 -0.00000000 0.00000000 0.00000000 +Au 1.70360424 1.70360424 4.35386499 -0.00000000 0.00000000 0.00657585 +Au 0.00000000 0.00000000 2.93464608 0.00000000 -0.00000000 -0.00657585 +3 +Lattice="2.788604232 0.0 -0.0 -0.0 2.788604232 -0.0 -1.394302116 -1.394302116 4.377302707" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4851.115490036779 REF_stress="-8.906128867434682e-05 -8.906128867434682e-05 -7.712523967675394e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.079927911739105 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +O 0.00000000 0.00000000 3.19304392 -0.00000000 -0.00000000 -0.00136886 +O 1.39430212 1.39430212 1.18425879 0.00000000 0.00000000 0.00136886 +2 +Lattice="3.353636842 0.0 0.0 0.0 3.353636842 0.0 0.0 0.0 3.353636842" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675503214983 REF_stress="0.00031860069247420975 0.00031860069247420975 0.00031860069247420975 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.364265153582892 pbc="T T T" +Sc 1.67681842 1.67681842 1.67681842 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.527132911 -1.527132911 1.527132911 3.242435418 3.242435418 -0.0 -3.242435418 0.0 3.242435418" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.674040031243 REF_stress="1.652683707359013e-05 1.652683707359013e-05 1.652683707359013e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-26.7433085071425 pbc="T T T" +W -0.09003813 0.09003813 3.15239781 0.00358155 -0.00358155 0.00358155 +W 1.61717069 1.62526473 1.61717122 -0.00358155 0.00358155 -0.00358155 +Au -0.00000018 0.00000018 0.00000035 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.146533778 2.146533778 -1.572535744 2.146533778 -2.146533778 -1.572535744 -3.582206726 -3.582206726 1.572535744" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.9210375390585 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 2.2035782764786838e-05 0.0 -0.0 5.417129929676765e-05" REF_cohesion_energy=-13.181901016818301 pbc="T T T" +B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.58860719 -2.58860719 0.00000000 0.00017072 0.00017072 -0.00000000 +Au -0.99359954 -0.99359954 -1.57253574 -0.00017072 -0.00017072 0.00000000 +3 +Lattice="1.618032394 -1.618032394 1.618032394 3.40490336 3.40490336 -0.0 -3.40490336 -0.0 3.40490336" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.717232796909 REF_stress="-6.886182113995888e-05 -6.886182113995888e-05 -6.886182113995888e-05 0.0001772044197334942 -0.0001772044197334942 0.0001772044197334942" REF_cohesion_energy=-11.05254800917919 pbc="T T T" +Au 0.53934441 -0.53934441 0.53934441 -0.00000026 0.00000026 -0.00000026 +Au -0.59562338 0.59562338 2.80927998 0.00000026 -0.00000026 0.00000026 +Se 1.67431220 1.73059116 1.67431220 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.263282649 -0.0 -0.0 -0.0 3.263282649 0.0 -1.631641324 -1.631641324 5.766588172" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.842196469008 REF_stress="-0.00010007918005674023 -0.00010007918005674023 0.00028371070309663056 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.52800775970718 pbc="T T T" +Zr 0.00000000 0.00000000 3.92367369 0.00000000 -0.00000000 0.00292514 +Zr 1.63164132 1.63164132 1.84291449 -0.00000000 0.00000000 -0.00292514 +Au 0.00000000 3.26328265 0.00000000 0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.63927554 1.63927554 -2.318292865 1.639276047 -1.639276047 -2.318292148 -2.796024158 -2.796024158 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6249.4167235706545 REF_stress="-0.00012670575089752432 -0.00012670575089752432 -0.00035624515469738727 0.0 -0.0 0.00023045756141506238" REF_cohesion_energy=-8.061488660954637 pbc="T T T" +Sb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.39801183 -1.39801233 -2.31829251 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.547287316 -1.547287316 1.547287316 3.086961577 3.086961577 0.0 -3.086961577 -0.0 3.086961577" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8866.405309978822 REF_stress="2.0199467534387938e-05 2.0199467534387938e-05 2.0199467534387938e-05 -7.345260921595614e-06 7.345260921595614e-06 -7.345260921595614e-06" REF_cohesion_energy=-21.670283632121937 pbc="T T T" +Ru -0.25534290 0.25534290 2.83161787 -0.00000000 0.00000000 -0.00000000 +Ru 1.80263147 1.28433011 1.80263066 0.00000000 -0.00000000 0.00000000 +Au 0.00000063 -0.00000063 -0.00000018 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.62295003 0.0 -0.0 -0.0 3.62295003 0.0 -1.811475015 -1.811475015 4.838950264" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8770.979789163368 REF_stress="-0.00014139627274071558 -0.00014139627274071558 0.0002056673058046772 0.0 0.0 -0.0" REF_cohesion_energy=-9.310863138767672 pbc="T T T" +Na 1.81147502 1.81147502 1.61298415 0.00000000 0.00000000 0.00000000 +Au 1.81147502 1.81147502 4.46337977 -0.00000000 0.00000000 -0.00208002 +Au 0.00000000 0.00000000 3.60153879 0.00000000 -0.00000000 0.00208002 +2 +Lattice="-2.394471068 2.394471068 -1.479932176 2.394471068 -2.394471068 -1.479932176 -2.092973861 -2.092973861 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4008.760393416505 REF_stress="4.0398935068775876e-05 4.0398935068775876e-05 7.528892444635504e-05 0.0 -0.0 -3.672630460797807e-06" REF_cohesion_energy=-9.081368571225084 pbc="T T T" +Au -1.04648731 -1.04648731 -1.47993331 0.00000000 0.00000000 0.00000000 +N -0.00000038 -0.00000038 -0.00000113 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.240933592 2.240933592 -1.844696481 2.240933592 -2.240933592 -1.844696481 -7.339686159 -7.339686159 1.844696481" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.99194158648 REF_stress="-0.00014047811512551611 -0.00014047811512551611 -3.397183176237971e-05 -0.0 -0.0 -1.1936048997592873e-05" REF_cohesion_energy=-1.1270398647811817 pbc="T T T" +Au -4.89312353 -4.89312353 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Xe -2.64750051 -2.64750051 -1.84469648 0.00236824 0.00236824 0.00000000 +Xe -7.13874656 -7.13874656 -1.84469648 -0.00236824 -0.00236824 -0.00000000 +3 +Lattice="3.457119416 -0.0 0.0 -0.0 3.457119416 0.0 -1.728559708 -1.728559708 6.151337934" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.88745651714 REF_stress="0.00021852151241746952 0.00021852151241746952 -9.365207675034407e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.908068774039748 pbc="T T T" +Tl 0.00000000 0.00000000 0.23796488 -0.00000000 -0.00000000 0.01511114 +Tl 0.00000000 0.00000000 3.86292775 0.00000000 0.00000000 -0.01511114 +Au 1.72855971 1.72855971 2.05044631 0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.622287543 -1.622287543 1.622287543 3.505826524 3.505826524 -0.0 -3.505826524 -0.0 3.505826524" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.47936283905 REF_stress="0.00013772364227991775 0.00013772364227991775 0.00013772364227991775 3.029920130158191e-05 -3.029920130158191e-05 3.029920130158191e-05" REF_cohesion_energy=-10.500305219889924 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.16860884 1.16860884 2.33721768 0.00000000 -0.00000000 0.00000000 +Se 1.16860884 2.33721768 1.16860884 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="-1.620823393 1.620823393 -1.416832028 1.620823393 -1.620823393 -1.416832028 -3.446551704 -3.446551704 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6326.971850902077 REF_stress="-0.00015608679458390678 -0.00015608679458390678 0.00011109707143913366 -0.0 0.0 -0.00011293338666953257" REF_cohesion_energy=-14.854373209176629 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.72327585 -1.72327585 -1.41683203 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.770437983 1.770437983 -2.503458604 1.770437435 -1.770437435 -2.503459379 -3.081438804 -3.081439352 2.503458991" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.744879766438 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 0.00012578759328232489 -0.0 0.0 -8.997944628954627e-05" REF_cohesion_energy=-17.412629433638358 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.04438003 -2.04438003 0.00000000 0.03125819 0.03125819 -0.00000000 +Au -1.03705932 -1.03705877 -2.50345899 -0.03125819 -0.03125819 0.00000000 +3 +Lattice="-1.451101051 1.451101051 -2.059032093 1.4511006 -1.4511006 -2.059032728 -4.098957963 -4.098958414 2.059032411" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.6339603808365 REF_stress="-3.305367414718026e-05 -3.305367414718026e-05 0.0001083425985935353 0.0 -0.0 -0.0002543296594102481" REF_cohesion_energy=-12.447358712016467 pbc="T T T" +Al -1.40495837 -1.40495792 -2.05903183 0.00304444 0.00304444 -0.00000000 +Al -4.06031810 -4.06031765 -2.05903183 -0.00304444 -0.00304444 0.00000000 +Au -2.73263801 -2.73263801 0.00000058 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.984508173 -0.0 -0.0 -0.0 2.984508173 -0.0 -0.0 -0.0 2.984508173" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4396.295214496569 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.192900712939263 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +F 1.49225409 1.49225409 1.49225409 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.621090921 -0.0 -0.0 0.0 3.621090921 -0.0 -1.810545461 -1.810545461 4.264191723" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267608280808 REF_stress="-0.0003268641110110048 -0.0003268641110110048 -8.906128867434682e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.148116612808735 pbc="T T T" +In 1.81054546 1.81054546 1.42139749 0.00000000 0.00000000 0.00000000 +Au 1.81054546 1.81054546 4.26141127 -0.00000000 -0.00000000 -0.01696105 +Au 0.00000000 0.00000000 2.84557542 0.00000000 0.00000000 0.01696105 +2 +Lattice="-2.009446891 2.009446891 -2.841786037 2.009446269 -2.009446269 -2.841786916 -2.84178661 -2.84178661 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4403.6958208236365 REF_stress="-0.00017995889257909253 -0.00017995889257909253 -0.00017995889257909253 -0.0 0.0 0.0" REF_cohesion_energy=-5.053464050516595 pbc="T T T" +Rb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.42089362 -1.42089299 -2.84178648 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.540926036 0.0 0.0 -0.0 3.540926036 0.0 -1.770463018 -1.770463018 4.357800175" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.744868745827 REF_stress="0.00025249334417984924 0.00025249334417984924 9.181576151994517e-07 0.0 0.0 -0.0" REF_cohesion_energy=-17.412618413027303 pbc="T T T" +Zr 1.77046302 1.77046302 1.45260018 -0.00000000 -0.00000000 0.00000000 +Au 1.77046302 1.77046302 4.34388411 0.00000000 0.00000000 -0.04528484 +Au 0.00000000 0.00000000 2.91911642 -0.00000000 -0.00000000 0.04528484 +3 +Lattice="1.611610337 -1.611610337 1.611610337 3.227479679 3.227479679 -0.0 -3.227479679 -0.0 3.227479679" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.712648705412 REF_stress="0.00019097678396148596 0.00019097678396148596 0.00019097678396148596 8.906128867434682e-05 -8.906128867434682e-05 8.906128867434682e-05" REF_cohesion_energy=-10.478161762712261 pbc="T T T" +Ag -0.00509163 0.00509163 3.22238804 0.01117967 -0.01117967 0.01117967 +Ag 1.61670197 1.61077771 1.61670197 -0.01117967 0.01117967 -0.01117967 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.445629735 2.445629735 -1.851623341 2.445629735 -2.445629735 -1.851623341 -3.94928231 -3.94928231 1.851623341" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.756424659691 REF_stress="0.0001671046859663002 0.0001671046859663002 -0.00035716331231258673 -0.0 -0.0 0.00014598706081671281" REF_cohesion_energy=-10.777367040531317 pbc="T T T" +Au -2.63285362 -2.63285362 0.00000000 -0.00000000 0.00000000 0.00000000 +Se -1.48364859 -1.48364859 -1.85162334 0.01960672 0.01960672 -0.00000000 +Se -3.78205864 -3.78205864 -1.85162334 -0.01960672 -0.01960672 0.00000000 +3 +Lattice="-1.740015608 1.740015608 -2.460441379 1.74001507 -1.74001507 -2.46044214 -3.468883447 -3.468883986 2.460441759" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22129.431855268816 REF_stress="4.2235250299174776e-05 4.2235250299174776e-05 3.1217358916781356e-05 0.0 -0.0 9.181576151994517e-07" REF_cohesion_energy=-12.363456754916115 pbc="T T T" +Gd -1.03867181 -1.03867127 -2.46044106 -0.00168304 -0.00168304 -0.00000000 +Gd -3.58650663 -3.58650609 -2.46044106 0.00168304 0.00168304 -0.00000000 +Au -2.31258895 -2.31258895 0.00000070 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.874276549 -1.874276549 1.874276549 3.266301793 3.266301793 -0.0 -3.266301793 -0.0 3.266301793" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.765075530577 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -5.049866883596985e-05 -1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-11.322851566474128 pbc="T T T" +Dy -0.14746341 0.14746341 3.11883799 0.00268706 -0.00268706 0.00268706 +Dy 2.02174022 1.24456157 2.02173983 -0.00268706 0.00268706 -0.00268706 +Au 0.00000013 3.26630166 3.26630154 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.67074745 1.67074745 -2.363056174 1.670746933 -1.670746933 -2.363056905 -3.613409936 -3.613410453 2.36305654" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.945093261496 REF_stress="-0.0002855470183270295 -0.0002855470183270295 -1.8363152303989035e-06 0.0 -0.0 -0.0002965649097094229" REF_cohesion_energy=-15.029083684596117 pbc="T T T" +Pm -0.98578585 -0.98578533 -2.36305587 0.00125984 0.00125984 -0.00000000 +Pm -3.83209619 -3.83209567 -2.36305587 -0.00125984 -0.00125984 0.00000000 +Au -2.40894076 -2.40894076 0.00000067 0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.862265179 -2.862265179 2.862265179 2.898284811 2.898284811 0.0 -2.898284811 0.0 2.898284811" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8761.500566312367 REF_stress="-0.0023817008538273778 -0.0023817008538273778 -0.0023817008538273778 0.00016251389789030294 -0.00016251389789030294 0.00016251389789030294" REF_cohesion_energy=-12.906867145065917 pbc="T T T" +Sb 1.03456894 -1.03456894 3.93285176 0.09954772 -0.09954772 0.09954772 +Sb 1.82769757 1.07058724 1.82769558 -0.09954772 0.09954772 -0.09954772 +Au 0.00000066 2.89828415 2.89828348 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.519987421 1.519987421 -2.150314087 1.51998695 -1.51998695 -2.150314752 -3.037549579 -3.03755005 2.15031442" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.968544723492 REF_stress="-0.00010466996813273751 -0.00010466996813273751 0.00036359041561898287 -0.0 0.0 0.0002451480832582536" REF_cohesion_energy=-12.8397139509907 pbc="T T T" +Cu -0.94435777 -0.94435730 -2.15031381 0.00751945 0.00751945 -0.00000000 +Cu -0.06815972 -0.06815972 0.00000061 -0.00751945 -0.00751945 0.00000000 +Au -2.02503354 -2.02503354 0.00000061 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.506337927 -0.0 0.0 -0.0 3.506337927 0.0 -1.753168963 -1.753168963 5.114893875" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.134229961135 REF_stress="0.00028371070309663056 0.00028371070309663056 -0.00020107651772867995 0.0 0.0 -0.0" REF_cohesion_energy=-11.644377664935746 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 3.22513944 -0.00000000 -0.00000000 0.01829623 +Au 1.75316896 1.75316896 1.88975443 0.00000000 0.00000000 -0.01829623 +3 +Lattice="3.417802235 0.0 0.0 0.0 3.417802235 0.0 -1.708901118 -1.708901118 4.407567377" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614339899792 REF_stress="0.00014415074558631391 0.00014415074558631391 -4.4071565529573677e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-10.932370481311409 pbc="T T T" +Mg 1.70890112 1.70890112 1.46918970 -0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.04483810 0.00000000 0.00000000 -0.00583152 +Au 0.00000000 0.00000000 2.89354130 -0.00000000 -0.00000000 0.00583152 +2 +Lattice="-1.875527033 1.875527033 -2.652395423 1.875526452 -1.875526452 -2.652396244 -2.652395345 -2.652395345 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4692.568945356136 REF_stress="6.977997875515833e-05 6.977997875515833e-05 6.977997875515833e-05 -0.0 0.0 0.0" REF_cohesion_energy=-7.059895927975958 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -1.32619796 -1.32619738 -2.65239583 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.845644017 1.84564691 -2.577607494 1.845646346 -1.845643453 -2.577608302 -3.102979552 -3.102980116 2.57760538" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.50992638383 REF_stress="0.004660568054752417 0.004660568054752417 -0.0022880487770770334 0.0 0.0 -0.0007354442497747608" REF_cohesion_energy=-12.037920822029264 pbc="T T T" +Sb 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -2.02818872 -2.02818872 -0.00000165 -0.15970022 -0.15970022 -0.00000026 +Au -1.07478850 -1.07478794 -2.57760877 0.15970022 0.15970022 0.00000026 +3 +Lattice="1.544759853 -1.544759853 1.544759853 3.246417801 3.246417801 -0.0 -3.246417801 -0.0 3.246417801" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.179394118484 REF_stress="0.0003029920130158191 0.0003029920130158191 0.0003029920130158191 -0.0002469843984886525 0.0002469843984886525 -0.0002469843984886525" REF_cohesion_energy=-18.43579076538299 pbc="T T T" +Mo 1.59705913 1.64935760 1.59705913 0.00000000 0.00000000 0.00000000 +Au 1.28729978 -1.28730085 1.28729978 0.00000000 -0.00000000 0.00000000 +Au 0.20516053 -0.20516160 3.45157833 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.111754062 -3.111754062 3.111754062 2.588265497 2.588265497 -0.0 -2.588265497 -0.0 2.588265497" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.56871161703 REF_stress="0.0003975622473813626 0.0003975622473813626 0.0003975622473813626 -9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-12.965475780529232 pbc="T T T" +Eu 1.04492444 -1.04492444 3.63318994 -0.00038618 0.00038618 -0.00038618 +Eu 2.06682962 0.52143588 2.06682962 0.00038618 -0.00038618 0.00038618 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.753446483 1.753446483 -2.472782982 1.753445942 -1.753445942 -2.47278375 -3.623094676 -3.623095217 2.472783366" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.134348330652 REF_stress="0.0002993193825550213 0.0002993193825550213 -0.00016985915881189857 0.0 -0.0 -0.0002644293931774421" REF_cohesion_energy=-11.644496034452459 pbc="T T T" +Pb -2.41539708 -2.41539708 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au -1.08065261 -1.08065207 -2.47278337 0.00294726 0.00294726 0.00000000 +Au -0.12704688 -0.12704688 0.00000000 -0.00294726 -0.00294726 -0.00000000 +3 +Lattice="3.014859091 0.0 0.0 -0.0 3.014859091 0.0 -1.507429545 -1.507429545 5.955180936" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.89358336694 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 8.906128867434682e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-13.116857006240025 pbc="T T T" +Ge 0.00000000 0.00000000 4.09550651 -0.00000000 -0.00000000 0.00102741 +Ge 1.50742955 1.50742955 1.85967443 0.00000000 0.00000000 -0.00102741 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="5.105100108 -5.105100108 5.105100108 3.895634264 3.895634264 0.0 -3.895634264 0.0 3.895634264" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5449.614101679794 REF_stress="0.000760234505385146 0.000760234505385146 0.000760234505385146 0.0009760015449570171 -0.0009760015449570171 0.0009760015449570171" REF_cohesion_energy=-5.8222735531335275 pbc="T T T" +Cs 2.96777435 -2.96777435 6.86340861 -0.82975335 0.82975335 -0.82975335 +Cs 2.13732576 1.75830850 2.13732576 0.82975335 -0.82975335 0.82975335 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.660510482 -1.660510482 1.660510482 3.103692803 3.103692803 -0.0 -3.103692803 -0.0 3.103692803" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.049547047507 REF_stress="7.345260921595614e-05 7.345260921595614e-05 7.345260921595614e-05 0.00015241416412310898 -0.00015241416412310898 0.00015241416412310898" REF_cohesion_energy=-9.847643425106071 pbc="T T T" +Zn 1.58806834 1.51562533 1.58806834 0.00000000 0.00000000 0.00000000 +Au 3.21072915 2.99665731 0.10703635 0.00427677 -0.00427677 0.00427677 +Au -0.03459248 0.03459334 3.06910032 -0.00427677 0.00427677 -0.00427677 +3 +Lattice="3.700404761 -0.0 0.0 0.0 3.700404761 -0.0 -1.850202381 -1.850202381 4.588793823" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.204715827318 REF_stress="-8.447050059834955e-05 -8.447050059834955e-05 -6.427103306396161e-05 0.0 0.0 0.0" REF_cohesion_energy=-14.557076672817857 pbc="T T T" +Nd 1.85020238 1.85020238 1.52959769 0.00000000 -0.00000000 -0.00000000 +Au 1.85020238 1.85020238 4.56434491 -0.00000000 0.00000000 0.00147376 +Au 0.00000000 0.00000000 3.08364429 0.00000000 -0.00000000 -0.00147376 +2 +Lattice="3.551959473 -0.0 -0.0 0.0 3.551959473 0.0 -0.0 0.0 3.551959473" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12372.815632234595 REF_stress="-4.590788075997259e-06 -4.590788075997259e-06 -4.590788075997259e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.955628990295736 pbc="T T T" +Eu 1.77597974 1.77597974 1.77597974 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.673918876 1.673918876 -1.394050769 1.673918876 -1.673918876 -1.394050769 -5.124525918 -5.124525918 1.394050769" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10039.73546330481 REF_stress="0.0002433117680278547 0.0002433117680278547 5.2334984066368754e-05 -0.0 0.0 1.744499468878958e-05" REF_cohesion_energy=-16.192794153312207 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -3.45041501 -3.45041501 0.00000000 0.00337354 0.00337354 -0.00000000 +Au -1.67411091 -1.67411091 -1.39405077 -0.00337354 -0.00337354 0.00000000 +3 +Lattice="3.471797221 -3.471797221 3.471797221 3.639784213 3.639784213 0.0 -3.639784213 -0.0 3.639784213" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.651905004386 REF_stress="-0.00010742444097833584 -0.00010742444097833584 -0.00010742444097833584 -7.069813637035779e-05 7.069813637035779e-05 -7.069813637035779e-05" REF_cohesion_energy=-0.7870032826867828 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Xe 1.37372971 -1.37372971 5.01351392 0.03987447 -0.03987447 0.03987447 +Xe 2.09806751 1.54171670 2.09806751 -0.03987447 0.03987447 -0.03987447 +3 +Lattice="3.588783808 0.0 -0.0 0.0 3.588783808 0.0 -1.794391904 -1.794391904 4.430738164" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.873883348276 REF_stress="-0.0002341301918758602 -0.0002341301918758602 6.059840260316382e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.714550727175265 pbc="T T T" +Cd 0.00000000 0.00000000 2.98029033 0.00000000 -0.00000000 0.00694455 +Cd 1.79439190 1.79439190 1.45044784 -0.00000000 0.00000000 -0.00694455 +Au 1.79439190 1.79439190 4.43073816 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.944273899 1.944273899 -1.440260834 1.944273899 -1.944273899 -1.440260834 -4.634726373 -4.634726373 1.440260834" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7801.732093687056 REF_stress="-0.0003039101706310185 -0.0003039101706310185 -0.0002892196487878273 -0.0 0.0 -9.824286482634133e-05" REF_cohesion_energy=-11.076834133655211 pbc="T T T" +Au -3.13873377 -3.13873377 0.00000000 0.00109889 0.00109889 -0.00000000 +Au -1.49599260 -1.49599260 -1.44026083 -0.00109889 -0.00109889 0.00000000 +S 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.520840143 -1.520840143 1.520840143 3.251274247 3.251274247 0.0 -3.251274247 0.0 3.251274247" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9668.513974201062 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 -5.5089456911967096e-06 1.2854206612792324e-05 -1.2854206612792324e-05 1.2854206612792324e-05" REF_cohesion_energy=-17.39073192916112 pbc="T T T" +Tc 1.59070471 1.66056849 1.59070471 0.00000000 0.00000000 0.00000000 +Au 1.26736670 -1.26736775 1.26736670 -0.00000000 0.00000000 -0.00000000 +Au 0.18360862 -0.18360967 3.43488286 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.478749734 2.478749734 -1.823135557 2.478749734 -2.478749734 -1.823135557 -4.112565652 -4.112565652 1.823135557" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4642.013075683412 REF_stress="5.2334984066368754e-05 5.2334984066368754e-05 -0.00010375181051753804 0.0 -0.0 -8.263418536795066e-06" REF_cohesion_energy=-8.256429688472053 pbc="T T T" +Au -2.74171095 -2.74171095 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -1.62177481 -1.62177481 -1.82313556 -0.02093701 -0.02093701 0.00000000 +Cl -3.86164710 -3.86164710 -1.82313556 0.02093701 0.02093701 -0.00000000 +3 +Lattice="3.613043512 -0.0 0.0 -0.0 3.613043512 0.0 -1.806521756 -1.806521756 3.832699395" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.725131306137 REF_stress="3.9480777453576426e-05 3.9480777453576426e-05 0.00028646517594222896 0.0 0.0 -0.0" REF_cohesion_energy=-12.53852963731697 pbc="T T T" +Al 0.00000000 0.00000000 2.57349447 0.00000000 0.00000000 -0.00999491 +Al 1.80652176 1.80652176 1.25920493 -0.00000000 -0.00000000 0.00999491 +Au 1.80652176 1.80652176 3.83269939 0.00000000 0.00000000 -0.00000000 +3 +Lattice="4.740320867 -1e-09 -4e-09 -1e-09 4.740320867 -4e-09 -2.370160431 -2.370160431 3.358658351" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4282.311505530612 REF_stress="-0.0008300144841403044 -0.0008300144841403044 -0.001900586263462865 -0.0 -0.0 -0.0" REF_cohesion_energy=-17.07022649215196 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +N 0.00000000 0.00000000 2.80538025 -0.00000000 -0.00000000 -0.29290856 +N 2.37016043 2.37016043 0.55327809 0.00000000 0.00000000 0.29290856 +3 +Lattice="1.58577475 -1.58577475 1.58577475 3.142191966 3.142191966 -0.0 -3.142191966 -0.0 3.142191966" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.682272782513 REF_stress="5.876208737276491e-05 5.876208737276491e-05 5.876208737276491e-05 0.00020383099057427826 -0.00020383099057427826 0.00020383099057427826" REF_cohesion_energy=-10.856236338202507 pbc="T T T" +Li 1.57598918 1.56620279 1.57598918 0.00000000 0.00000000 0.00000000 +Au 0.08856985 -0.08856985 0.08856985 0.00703377 -0.00703377 0.00703377 +Au -0.07878345 0.07878345 3.06340851 -0.00703377 0.00703377 -0.00703377 +3 +Lattice="-1.448527347 1.448527347 -2.054261184 1.448526897 -1.448526897 -2.054261818 -3.517291236 -3.517291685 2.054261501" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.923870615466 REF_stress="-3.305367414718026e-05 -3.305367414718026e-05 0.0001726136316574969 -0.0 0.0 9.916102244154078e-05" REF_cohesion_energy=-12.35135750968584 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au -2.51456356 -2.51456356 0.00000000 -0.00090451 -0.00090451 0.00000000 +Au -1.00272812 -1.00272767 -2.05426150 0.00090451 0.00090451 0.00000000 +2 +Lattice="3.509295882 0.0 0.0 0.0 3.509295882 0.0 0.0 0.0 3.509295882" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.76941343846 REF_stress="-4.5907880759972583e-05 -4.5907880759972583e-05 -4.5907880759972583e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.731308724356495 pbc="T T T" +Yb 1.75464794 1.75464794 1.75464794 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.166722713 2.166722713 -3.064338932 2.166722043 -2.166722043 -3.06433988 -6.114018618 -6.114019289 3.064339406" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5449.847574400962 REF_stress="-0.00015333232173830844 -0.00015333232173830844 0.0001065062833631364 0.0 -0.0 -0.0002616749203318437" REF_cohesion_energy=-6.055746274301782 pbc="T T T" +Cs -2.69020444 -2.69020377 -3.06433854 -0.16301617 -0.16301617 -0.00000000 +Cs -5.46181973 -5.46181906 -3.06433854 0.16301617 0.16301617 -0.00000000 +Au -4.07601175 -4.07601175 0.00000087 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="-2.076096077 2.076096077 -2.936042179 2.076095435 -2.076095435 -2.936043088 -2.936042349 -2.936042349 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4594.085448270207 REF_stress="5.32531416815682e-05 5.32531416815682e-05 5.32531416815682e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-5.131148880826913 pbc="T T T" +Cs 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.46802150 -1.46802085 -2.93604263 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.717408136 1.717408136 -2.428744276 1.717408667 -1.717408667 -2.428743524 -2.527464497 -2.527464497 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.350435585554 REF_stress="8.814313105914735e-05 8.814313105914735e-05 9.089760390474572e-05 0.0 -0.0 -2.7544728455983548e-06" REF_cohesion_energy=-8.079181811453964 pbc="T T T" +Sn -0.81005444 -4.24487178 -2.42874284 0.00000000 0.00000000 0.00000000 +Au -1.26373059 -1.26373113 -2.42874321 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.784962589 0.0 0.0 0.0 3.784962589 0.0 -1.892481295 -1.892481295 5.091202503" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4456.440324277946 REF_stress="0.0003039101706310185 0.0003039101706310185 -0.0007152447822403728 0.0 -0.0 0.0" REF_cohesion_energy=-9.839028867646448 pbc="T T T" +Te 0.00000000 0.00000000 3.63916442 -0.00000000 -0.00000000 0.06544897 +Te 1.89248129 1.89248129 1.45203808 0.00000000 0.00000000 -0.06544897 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.754177254 -3.754177254 3.754177254 3.105256967 3.105256967 0.0 -3.105256967 0.0 3.105256967" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10627.584047475437 REF_stress="-2.570841322558465e-05 -2.570841322558465e-05 -2.570841322558465e-05 -7.345260921595614e-06 7.345260921595614e-06 -7.345260921595614e-06" REF_cohesion_energy=-5.476440636437474 pbc="T T T" +Au 3.12848230 -3.12848230 3.12848230 -0.00000000 0.00000000 -0.00000000 +Au 2.09339673 -2.09339673 5.19865370 0.00000000 -0.00000000 0.00000000 +Xe 2.28647937 0.81877759 2.28647937 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.576274648 -1.576274648 1.576274648 3.263809722 3.263809722 0.0 -3.263809722 0.0 3.263809722" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11967.055552925052 REF_stress="-9.089760390474572e-05 -9.089760390474572e-05 -9.089760390474572e-05 5.6925772142366004e-05 -5.6925772142366004e-05 5.6925772142366004e-05" REF_cohesion_energy=-18.735780945753504 pbc="T T T" +Nb 1.61336209 1.65044872 1.61336209 -0.00000000 -0.00000000 -0.00000000 +Au 1.31356283 -1.31356175 1.31356283 0.00000000 -0.00000000 0.00000000 +Au 0.22562628 -0.22562519 3.48943600 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.420269026 0.0 0.0 0.0 3.420269026 0.0 -1.710134513 -1.710134513 4.264812275" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7801.73400719157 REF_stress="-3.672630460797807e-05 -3.672630460797807e-05 1.5608679458390678e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-11.078747638169261 pbc="T T T" +Au 0.00000000 0.00000000 0.01245127 -0.00000000 -0.00000000 0.00301590 +Au 0.00000000 0.00000000 2.83075645 0.00000000 0.00000000 -0.00301590 +S 1.71013451 1.71013451 1.42160386 0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.612883536 0.0 -0.0 0.0 3.612883536 -0.0 -1.806441768 -1.806441768 4.418182524" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22055.16624478473 REF_stress="-0.00021393072434147225 -0.00021393072434147225 -0.00020015836011348046 0.0 0.0 0.0" REF_cohesion_energy=-15.312047686529695 pbc="T T T" +Lu 1.80644177 1.80644177 1.47272702 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.01123037 0.00000000 0.00000000 0.00560269 +Au 0.00000000 0.00000000 2.93422368 -0.00000000 -0.00000000 -0.00560269 +3 +Lattice="2.770671503 0.0 0.0 0.0 2.770671503 0.0 -1.385335752 -1.385335752 6.322855164" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.587540658336 REF_stress="0.00019832204488308156 0.00019832204488308156 0.00013955995751031665 0.0 0.0 -0.0" REF_cohesion_energy=-18.84393730523516 pbc="T T T" +Mo 1.38533575 1.38533575 2.10761839 0.00000000 0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.07054108 0.00000000 0.00000000 -0.00027614 +Au 0.00000000 0.00000000 4.14469570 -0.00000000 -0.00000000 0.00027614 +3 +Lattice="2.989790153 0.0 -0.0 0.0 2.989790153 -0.0 -1.494895076 -1.494895076 9.149493732" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7979.930357884371 REF_stress="3.397183176237971e-05 3.397183176237971e-05 -1.8363152303989035e-05 0.0 0.0 0.0" REF_cohesion_energy=-5.780289613700916 pbc="T T T" +Au 1.49489508 1.49489508 8.54774366 0.00000000 0.00000000 0.00258370 +Au 0.00000000 0.00000000 6.70141333 -0.00000000 -0.00000000 -0.00258370 +Kr 1.49489508 1.49489508 3.04983163 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.058720104 -3.058720104 3.058720104 2.829378468 2.829378468 -0.0 -2.829378468 0.0 2.829378468" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4840.260761391783 REF_stress="0.00022494861572386565 0.00022494861572386565 0.00022494861572386565 1.8363152303989035e-06 -1.8363152303989035e-06 1.8363152303989035e-06" REF_cohesion_energy=-7.355207795102615 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Br 1.27978296 -1.27978296 4.10916143 0.00975836 -0.00975836 0.00975836 +Br 1.77893714 1.05044133 1.77893714 -0.00975836 0.00975836 -0.00975836 +3 +Lattice="3.398459258 -0.0 0.0 -0.0 3.398459258 0.0 -1.699229629 -1.699229629 5.004237781" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.7196368365 REF_stress="-2.570841322558465e-05 -2.570841322558465e-05 -0.00014323258797111448 -0.0 -0.0 0.0" REF_cohesion_energy=-13.116400999999314 pbc="T T T" +Eu 0.00000000 0.00000000 3.08909245 -0.00000000 -0.00000000 0.00348487 +Eu 1.69922963 1.69922963 1.91514533 0.00000000 0.00000000 -0.00348487 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.064669902 0.0 -0.0 0.0 3.064669902 0.0 0.0 0.0 3.064669902" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6123.022271954206 REF_stress="-0.00014047811512551611 -0.00014047811512551611 -0.00014047811512551611 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.264181290706802 pbc="T T T" +Cr 1.53233495 1.53233495 1.53233495 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.711009625 -1.711009625 1.711009625 3.096686977 3.096686977 0.0 -3.096686977 -0.0 3.096686977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8000.801324000102 REF_stress="6.335287544876216e-05 6.335287544876216e-05 6.335287544876216e-05 -0.00012119680520632764 0.00012119680520632764 -0.00012119680520632764" REF_cohesion_energy=-12.532867187542251 pbc="T T T" +Al 1.60256542 1.49412063 1.60256542 0.00000000 0.00000000 0.00000000 +Au 0.11597727 2.98070878 3.21266425 -0.01133882 0.01133882 -0.01133882 +Au -0.00753340 0.00753247 3.08915358 0.01133882 -0.01133882 0.01133882 +3 +Lattice="-1.882608122 1.882608122 -2.66222577 1.882607539 -1.882607539 -2.662226594 -3.444734599 -3.444735182 2.662226182" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.969831126485 REF_stress="6.427103306396162e-06 6.427103306396162e-06 3.9480777453576426e-05 -0.0 0.0 -1.0099733767193969e-05" REF_cohesion_energy=-6.98229103358517 pbc="T T T" +Na -1.24374750 -1.24374691 -2.66222543 -0.03300782 -0.03300782 0.00000000 +Na -3.34923345 -3.34923287 -2.66222543 0.03300782 0.03300782 -0.00000000 +Au -2.29649018 -2.29649018 0.00000075 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.772922716 0.0 0.0 0.0 2.772922716 0.0 -1.386461358 -1.386461358 6.209893639" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.714388803983 REF_stress="-0.0001579231098143057 -0.0001579231098143057 -9.824286482634133e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-16.49563585908254 pbc="T T T" +Ir 1.38646136 1.38646136 2.06996455 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.04778547 0.00000000 0.00000000 -0.00159203 +Au 0.00000000 0.00000000 4.09214363 -0.00000000 -0.00000000 0.00159203 +3 +Lattice="3.30464541 -0.0 -0.0 -0.0 3.30464541 -0.0 -1.652322705 -1.652322705 4.472730729" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.6620279740055 REF_stress="-2.1117625149587388e-05 -2.1117625149587388e-05 -6.243471783356271e-05 0.0 0.0 0.0" REF_cohesion_energy=-26.73129644990513 pbc="T T T" +W 0.00000000 0.00000000 2.87138227 -0.00000000 -0.00000000 -0.02217037 +W 1.65232270 1.65232270 1.60134846 0.00000000 0.00000000 0.02217037 +Au 3.30464541 3.30464541 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.304769628 0.0 0.0 -0.0 3.304769628 0.0 -1.652384814 -1.652384814 4.169021708" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9861.05511882951 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 -0.00012670575089752432 -0.0 -0.0 0.0" REF_cohesion_energy=-16.180257513911783 pbc="T T T" +Cr 1.65238481 1.65238481 1.38967390 0.00000000 0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.03584953 0.00000000 0.00000000 -0.00125727 +Au 0.00000000 0.00000000 2.74349828 -0.00000000 -0.00000000 0.00125727 +3 +Lattice="-1.377033355 1.377033355 -1.947313614 1.377032929 -1.377032929 -1.947314217 -4.115238712 -4.115239139 1.947313915" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.790767579554 REF_stress="-8.5388658213549e-05 -8.5388658213549e-05 -0.0002892196487878273 -0.0 0.0 0.0003461454209301933" REF_cohesion_energy=-15.3625645115535 pbc="T T T" +Fe 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -2.84310388 -2.84310388 0.00000000 0.01880813 0.01880813 0.00000000 +Au -1.27213526 -1.27213483 -1.94731392 -0.01880813 -0.01880813 -0.00000000 +2 +Lattice="-1.689543785 1.689543785 -1.364589133 1.689543785 -1.689543785 -1.364589133 -3.384427456 -3.384427456 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6208.876453669884 REF_stress="-0.0001671046859663002 -0.0001671046859663002 0.00030850095870701576 -0.0 0.0 -0.0002616749203318437" REF_cohesion_energy=-12.7744713770835 pbc="T T T" +Ir 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au -1.69221373 -1.69221373 -1.36458913 0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.054300267 -2.054300267 2.054300267 3.369151512 3.369151512 0.0 -3.369151512 0.0 3.369151512" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.26667203571 REF_stress="-0.000313091746783013 -0.000313091746783013 -0.000313091746783013 0.00011752417474552982 -0.00011752417474552982 0.00011752417474552982" REF_cohesion_energy=-14.908589795610169 pbc="T T T" +Lu 0.38305004 -0.38305004 3.75220228 -0.00546282 0.00546282 -0.00546282 +Lu 1.67124974 1.69790177 1.67125047 0.00546282 -0.00546282 0.00546282 +Au -0.00000024 0.00000024 0.00000049 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.58314902 -1.58314902 1.58314902 3.388214453 3.388214453 -0.0 -3.388214453 -0.0 3.388214453" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.91778040976 REF_stress="-0.00013313285420392051 -0.00013313285420392051 -0.00013313285420392051 -1.1017891382393419e-05 1.1017891382393419e-05 -1.1017891382393419e-05" REF_cohesion_energy=-13.141054049059676 pbc="T T T" +Ge -1.12940528 1.12940528 2.25881027 0.00000000 -0.00000000 0.00000000 +Ge 2.71255339 0.67566107 2.71255448 -0.00000000 0.00000000 -0.00000000 +Au -1.80506589 -1.58314856 4.97136411 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.793504826 0.0 0.0 -0.0 3.793504826 0.0 -1.896752413 -1.896752413 5.295150491" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.339588347535 REF_stress="-0.0 -0.0 -3.029920130158191e-05 0.0 0.0 -0.0" REF_cohesion_energy=-11.467290123935527 pbc="T T T" +Ba 1.89675241 1.89675241 1.76505003 0.00000000 0.00000000 0.00000000 +Au 1.89675241 1.89675241 5.00353358 -0.00000000 -0.00000000 0.00133492 +Au 0.00000000 0.00000000 3.82171697 0.00000000 0.00000000 -0.00133492 +3 +Lattice="3.833304796 -0.0 -0.0 -0.0 3.833304796 -0.0 -1.916652398 -1.916652398 4.665540888" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.168533731514 REF_stress="2.0199467534387938e-05 2.0199467534387938e-05 0.0003039101706310185 0.0 0.0 0.0" REF_cohesion_energy=-15.070250444412522 pbc="T T T" +La 1.91665240 1.91665240 1.55517978 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.02256250 -0.00000000 -0.00000000 -0.00376692 +Au 0.00000000 0.00000000 3.13292206 0.00000000 0.00000000 0.00376692 +3 +Lattice="1.561247365 -1.561247365 1.561247365 3.142938893 3.142938893 -0.0 -3.142938893 0.0 3.142938893" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8916.95630990229 REF_stress="-0.00027820175740543384 -0.00027820175740543384 -0.00027820175740543384 9.181576151994517e-06 -9.181576151994517e-06 9.181576151994517e-06" REF_cohesion_energy=-26.838125168591432 pbc="T T T" +Re -0.11919060 0.11919060 3.02374942 0.00046331 -0.00046331 0.00046331 +Re 1.68043721 1.46250168 1.68043833 -0.00046331 0.00046331 -0.00046331 +Au -0.00000037 0.00000037 0.00000075 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.872888654 1.872888654 -2.649084122 1.872888074 -1.872888074 -2.649084942 -3.251246023 -3.251246603 2.649084532" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13944.898133237943 REF_stress="-0.00015149600650790954 -0.00015149600650790954 -0.00013313285420392051 -0.0 0.0 -1.1017891382393419e-05" REF_cohesion_energy=7.217710634757168 pbc="T T T" +Ce -5.12413468 -1.37835795 0.00000041 -0.00000000 -0.00000000 0.00000000 +Au -2.15392237 -2.15392237 0.00000000 0.00020132 0.00020132 0.00000000 +Au -1.09732423 -1.09732366 -2.64908453 -0.00020132 -0.00020132 -0.00000000 +3 +Lattice="-1.771398219 1.771398219 -2.505003218 1.771397671 -1.771397671 -2.505003993 -4.352736281 -4.352736829 2.505003605" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.968402152225 REF_stress="-0.0006656642710196024 -0.0006656642710196024 -0.0001772044197334942 0.0 -0.0 -0.0005013140578989006" REF_cohesion_energy=-15.198503359325514 pbc="T T T" +Y -1.67216327 -1.67216272 -2.50500290 -0.00484216 -0.00484216 -0.00000000 +Y -4.13148747 -4.13148692 -2.50500290 0.00484216 0.00484216 0.00000000 +Au -2.90182509 -2.90182509 0.00000071 0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.99176377 -1.99176377 1.99176377 3.299309355 3.299309355 -0.0 -3.299309355 -0.0 3.299309355" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.33300197027 REF_stress="6.518919067916107e-05 6.518919067916107e-05 6.518919067916107e-05 9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-11.897373901669198 pbc="T T T" +Ca 1.76369150 1.53561821 1.76369150 0.00000000 0.00000000 0.00000000 +Au 1.65980364 -1.65980329 1.65980364 -0.00000000 0.00000000 -0.00000000 +Au 0.56003378 -0.56003343 3.85934314 0.00000000 -0.00000000 0.00000000 +2 +Lattice="3.189201466 0.0 0.0 0.0 3.189201466 -0.0 0.0 -0.0 3.189201466" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5602.863960423159 REF_stress="4.0398935068775876e-05 4.0398935068775876e-05 4.0398935068775876e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.23712772215913 pbc="T T T" +Mo 1.59460073 1.59460073 1.59460073 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.184689318 0.0 0.0 0.0 3.184689318 0.0 0.0 0.0 3.184689318" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3928.168548436137 REF_stress="3.029920130158191e-05 3.029920130158191e-05 3.029920130158191e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.612506977126941 pbc="T T T" +P 1.59234466 1.59234466 1.59234466 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.778432755 1.778432755 -2.51510699 1.778432204 -1.778432204 -2.515107769 -2.515109919 -2.515109919 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11856.96602156588 REF_stress="-8.630681582874845e-05 -8.630681582874845e-05 -8.5388658213549e-05 -0.0 0.0 9.181576151994517e-07" REF_cohesion_energy=-9.237979582179833 pbc="T T T" +Sm 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.25755523 -1.25755468 -2.51510738 0.00000000 -0.00000000 0.00000000 +2 +Lattice="3.567515823 0.0 -0.0 0.0 3.567515823 -0.0 -0.0 0.0 3.567515823" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4757.823325389555 REF_stress="0.00010007918005674023 0.00010007918005674023 0.00010007918005674023 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.504467973055398 pbc="T T T" +Ca 1.78375791 1.78375791 1.78375791 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.305259396 -3.305259396 3.305259396 2.988244896 2.988244896 -0.0 -2.988244896 0.0 2.988244896" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13885.551545053582 REF_stress="0.00026259307794704317 0.00026259307794704317 0.00026259307794704317 2.2953940379986292e-05 -2.2953940379986292e-05 2.2953940379986292e-05" REF_cohesion_energy=-7.190301172682666 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +I 1.40160997 -1.40160997 4.38985487 0.00286241 -0.00286241 0.00286241 +I 1.90364942 1.08459547 1.90364942 -0.00286241 0.00286241 -0.00286241 +3 +Lattice="3.192064866 0.0 0.0 0.0 3.192064866 0.0 -1.596032433 -1.596032433 6.335272009" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4640.63804010213 REF_stress="0.0002451480832582536 0.0002451480832582536 8.630681582874845e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-6.881394107189408 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 0.00000000 0.00000000 4.72479070 -0.00000000 -0.00000000 0.00538132 +Cl 1.59603243 1.59603243 1.61048131 0.00000000 0.00000000 -0.00538132 +3 +Lattice="-1.405944291 1.405944291 -1.988762323 1.405943856 -1.405943856 -1.988762938 -4.053532146 -4.053532581 1.98876263" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.13995843767 REF_stress="0.00020658546341987663 0.00020658546341987663 -0.00016435021312070184 0.0 -0.0 0.00029748306732462236" REF_cohesion_energy=-12.400387073270394 pbc="T T T" +Cu 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -2.79336648 -2.79336648 0.00000000 0.00159743 0.00159743 -0.00000000 +Au -1.26016610 -1.26016567 -1.98876263 -0.00159743 -0.00159743 0.00000000 +3 +Lattice="2.759723845 -0.0 -0.0 -0.0 2.759723845 -0.0 -1.379861922 -1.379861922 5.930993078" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.69002874609 REF_stress="0.00027636544217503496 0.00027636544217503496 -0.00026626570840784103 -0.0 -0.0 -0.0" REF_cohesion_energy=-22.602834812589208 pbc="T T T" +Ir 0.00000000 0.00000000 3.83779761 0.00000000 0.00000000 0.00164833 +Ir 1.37986192 1.37986192 2.09319547 -0.00000000 -0.00000000 -0.00164833 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.711685111 -0.0 0.0 -0.0 3.711685111 -0.0 -1.855842555 -1.855842555 4.312160282" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.729537136598 REF_stress="-0.00017353178927269637 -0.00017353178927269637 -4.5907880759972583e-05 0.0 0.0 -0.0" REF_cohesion_energy=-10.064687286896515 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 2.84083385 -0.00000000 0.00000000 0.00615831 +Au 1.85584256 1.85584256 1.47132643 0.00000000 -0.00000000 -0.00615831 +3 +Lattice="-1.652286009 1.652286009 -2.336810524 1.652285498 -1.652285498 -2.336811247 -2.948082716 -2.948083227 2.336810885" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9861.055118693454 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 -4.3153407914374227e-05 -0.0 0.0 -4.4071565529573677e-05" REF_cohesion_energy=-16.180257377855014 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -1.99077132 -1.99077132 0.00000000 0.00126653 0.00126653 0.00000000 +Au -0.95731191 -0.95731139 -2.33681089 -0.00126653 -0.00126653 -0.00000000 +3 +Lattice="2.740770537 -0.0 -0.0 0.0 2.740770537 -0.0 -1.370385268 -1.370385268 5.075950819" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.41543036202 REF_stress="4.498972314477313e-05 4.498972314477313e-05 0.0002745291269446361 0.0 0.0 0.0" REF_cohesion_energy=-9.894995744224616 pbc="T T T" +H 1.37038527 1.37038527 1.69198342 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.29665294 -0.00000000 -0.00000000 -0.00029825 +Au 0.00000000 0.00000000 3.08731391 0.00000000 0.00000000 0.00029825 +3 +Lattice="-1.394794024 1.394794024 -1.972797666 1.394793593 -1.394793593 -1.972798277 -3.992682732 -3.992683164 1.972797972" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.378745781734 REF_stress="-1.0099733767193969e-05 -1.0099733767193969e-05 -3.856261983837697e-05 0.0 -0.0 1.652683707359013e-05" REF_cohesion_energy=-14.60659108663458 pbc="T T T" +Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.75866718 -2.75866718 0.00000000 -0.00114980 -0.00114980 -0.00000000 +Au -1.23401599 -1.23401556 -1.97279797 0.00114980 0.00114980 0.00000000 +3 +Lattice="1.567413611 -1.567413611 1.567413611 3.18529329 3.18529329 -0.0 -3.18529329 -0.0 3.18529329" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.203330377328 REF_stress="0.00012211496282152709 0.00012211496282152709 0.00012211496282152709 -7.345260921595614e-06 7.345260921595614e-06 -7.345260921595614e-06" REF_cohesion_energy=-14.18448079272639 pbc="T T T" +Rh 1.58423564 1.60105685 1.58423564 -0.00000000 -0.00000000 -0.00000000 +Au 1.53548036 -1.53548117 1.53548036 0.00022780 -0.00022780 0.00022780 +Au 0.01511123 -0.01511204 3.20040452 -0.00022780 0.00022780 -0.00022780 +3 +Lattice="3.845380611 -0.0 -0.0 -0.0 3.845380611 0.0 -1.922690305 -1.922690305 5.481638959" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.334941155847 REF_stress="5.32531416815682e-05 5.32531416815682e-05 9.273391913514463e-05 0.0 -0.0 0.0" REF_cohesion_energy=-15.488686537946705 pbc="T T T" +La 0.00000000 0.00000000 3.80463420 -0.00000000 0.00000000 -0.00894975 +La 1.92269031 1.92269031 1.67700475 0.00000000 -0.00000000 0.00894975 +Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.788758817 -0.0 0.0 -0.0 2.788758817 0.0 -1.394379409 -1.394379409 6.019484359" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.394306520815 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -5.50894569119671e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-17.517898888914715 pbc="T T T" +Pt 0.00000000 0.00000000 3.97288912 0.00000000 0.00000000 -0.00594516 +Pt 1.39437941 1.39437941 2.04659524 -0.00000000 -0.00000000 0.00594516 +Au 1.39437941 1.39437941 6.01948436 0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.581731705 -1.581731705 1.581731705 3.069415642 3.069415642 0.0 -3.069415642 0.0 3.069415642" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.596276763386 REF_stress="0.00024055729518225634 0.00024055729518225634 0.00024055729518225634 0.0002616749203318437 -0.0002616749203318437 0.0002616749203318437" REF_cohesion_energy=-13.54648003638431 pbc="T T T" +Ni 1.55038318 1.51903383 1.55038318 -0.00000000 -0.00000000 -0.00000000 +Au 0.06975964 -0.06975827 0.06975964 0.00111869 -0.00111869 0.00111869 +Au -0.03840892 0.03841030 3.03100672 -0.00111869 0.00111869 -0.00111869 +2 +Lattice="-1.776048048 1.776048048 -2.511698081 1.776047498 -1.776047498 -2.511698858 -2.511719526 -2.511719526 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12372.815631826425 REF_stress="0.00014231443035591501 0.00014231443035591501 0.0001368054846647183 0.0 -0.0 1.8363152303989035e-06" REF_cohesion_energy=-8.955628582125428 pbc="T T T" +Eu 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -1.25586004 -1.25585949 -2.51169847 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.706267756 -2.706267756 2.706267756 2.838702547 2.838702547 0.0 -2.838702547 0.0 2.838702547" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7835.446765775216 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -0.00012027864759112817 0.00011385154428473201 -0.00011385154428473201 0.00011385154428473201" REF_cohesion_energy=-10.97096209191568 pbc="T T T" +Te 1.84832361 0.99037805 1.84832361 0.00000000 0.00000000 0.00000000 +Au 2.68124253 -2.68124342 2.68124253 -0.01963629 0.01963629 -0.01963629 +Au 0.88296989 -0.88297079 3.72167244 0.01963629 -0.01963629 0.01963629 +3 +Lattice="1.810016257 -1.810016257 1.810016257 3.344220859 3.344220859 -0.0 -3.344220859 -0.0 3.344220859" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.509644307947 REF_stress="-0.00012762390851272379 -0.00012762390851272379 -0.00012762390851272379 -1.744499468878958e-05 1.744499468878958e-05 -1.744499468878958e-05" REF_cohesion_energy=-13.532870411547265 pbc="T T T" +Eu 1.71807960 1.62614200 1.71807960 0.00000000 0.00000000 0.00000000 +Au 1.50834976 -1.50834902 1.50834976 0.00000103 -0.00000103 0.00000103 +Au 0.39360483 -0.39360409 3.73782569 -0.00000103 0.00000103 -0.00000103 +3 +Lattice="1.562308037 -1.562308037 1.562308037 3.308118656 3.308118656 -0.0 -3.308118656 -0.0 3.308118656" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.454767989744 REF_stress="4.3153407914374227e-05 4.3153407914374227e-05 4.3153407914374227e-05 -9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-12.781955878634108 pbc="T T T" +P 1.62347565 1.68464272 1.62347565 0.00000000 0.00000000 0.00000000 +Au 3.82888812 2.78734891 0.52076947 -0.00000026 0.00000026 -0.00000026 +Au -0.58193682 0.58193654 2.72618184 0.00000026 -0.00000026 0.00000026 +2 +Lattice="3.270121249 -0.0 -0.0 0.0 3.270121249 0.0 0.0 0.0 3.270121249" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8228.198110912885 REF_stress="-2.8462886071183002e-05 -2.8462886071183002e-05 -2.8462886071183002e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.995109585684986 pbc="T T T" +Nb 1.63506062 1.63506062 1.63506062 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.489844737 1.489844737 -2.107670793 1.489844276 -1.489844276 -2.107671445 -3.95475739 -3.954757851 2.107671119" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.219970234177 REF_stress="-0.00018454968065508977 -0.00018454968065508977 -0.000237802822336658 0.0 -0.0 -4.590788075997259e-06" REF_cohesion_energy=-15.973299488376142 pbc="T T T" +Ti 1.48984428 -1.48984428 -2.10767085 0.00000000 0.00000000 -0.00000000 +Au -2.69260566 -2.69260566 0.00000060 0.00050342 0.00050342 0.00000000 +Au -1.26215219 -1.26215173 -2.10767052 -0.00050342 -0.00050342 -0.00000000 +3 +Lattice="1.514826268 -1.514826268 1.514826268 3.227861843 3.227861843 0.0 -3.227861843 0.0 3.227861843" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.143083817036 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -1.5608679458390678e-05 -3.305367414718026e-05 3.305367414718026e-05 -3.305367414718026e-05" REF_cohesion_energy=-26.006189067136802 pbc="T T T" +Mo -0.11657721 0.11657695 3.11128490 0.00310924 -0.00310924 0.00310924 +Mo 1.63140313 1.59645845 1.63140339 -0.00310924 0.00310924 -0.00310924 +Au -0.00000017 -0.00000009 0.00000009 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.525608162 -1.525608162 1.525608162 2.716907881 2.716907881 0.0 -2.716907881 0.0 2.716907881" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4502.597523817749 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 -5.5089456911967096e-06 5.5089456911967096e-06 -5.5089456911967096e-06 5.5089456911967096e-06" REF_cohesion_energy=-11.80280956248862 pbc="T T T" +Be -0.14283167 0.14283167 2.57407647 0.00000000 -0.00000000 0.00000000 +Be 1.66844036 1.04846752 1.66844063 -0.00000000 0.00000000 -0.00000000 +Au 2.71690814 2.71690762 0.00000053 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.949994944 -2.949994944 2.949994944 3.035408887 3.035408887 0.0 -3.035408887 -0.0 3.035408887" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.826843624076 REF_stress="0.0008483776364442933 0.0008483776364442933 0.0008483776364442933 0.002513915550416099 -0.002513915550416099 0.002513915550416099" REF_cohesion_energy=-12.305852509776741 pbc="T T T" +Bi 0.13791591 -0.13791591 0.13791591 0.27349441 -0.27349441 0.27349441 +Bi 0.81694544 -0.81694544 3.85235433 -0.27349441 0.27349441 -0.27349441 +Au 1.99513512 1.04027377 1.99513512 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.598386018 -1.598386018 1.598386018 3.092376833 3.092376833 -0.0 -3.092376833 0.0 3.092376833" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10338.95961812041 REF_stress="-0.0001726136316574969 -0.0001726136316574969 -0.0001726136316574969 -0.00031217358916781356 0.00031217358916781356 -0.00031217358916781356" REF_cohesion_energy=-12.22004675601056 pbc="T T T" +Cu 1.56358780 1.52878875 1.56358780 0.00000000 0.00000000 0.00000000 +Au 0.08033975 -0.08034003 0.08033975 -0.01457610 0.01457610 -0.01457610 +Au -0.04554099 0.04554071 3.04683585 0.01457610 -0.01457610 0.01457610 +3 +Lattice="-1.505182394 1.505182394 -1.7768462 1.505182394 -1.505182394 -1.7768462 -4.803074674 -4.803074674 1.7768462" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12719.251898199615 REF_stress="4.4071565529573677e-05 4.4071565529573677e-05 -2.4790255610385195e-05 0.0 -0.0 -2.0199467534387938e-05" REF_cohesion_energy=-24.96266619731614 pbc="T T T" +Nb -1.60444123 -1.60444123 -1.77684565 0.00394304 0.00394304 0.00000000 +Nb 0.00341521 0.00341521 0.00000055 -0.00394304 -0.00394304 0.00000000 +Au -3.20205035 -3.20205035 0.00000055 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.467935599 1.467935599 -2.683195212 1.467935012 -1.467935012 -2.683195854 -4.477015154 -4.477015741 2.683195533" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8760.937290530292 REF_stress="0.0047634017076547555 0.0047634017076547555 -0.005134337384195334 0.0 -0.0 0.0012009501606808828" REF_cohesion_energy=-12.343591362990992 pbc="T T T" +Sb -1.64724311 -1.64724252 -2.68319477 -0.16633469 -0.16633469 0.00000000 +Sb -4.32210899 -4.32210840 -2.68319477 0.16633469 0.16633469 -0.00000000 +Au -2.98467575 -2.98467575 0.00000076 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.582664064 -0.0 0.0 -0.0 3.582664064 0.0 -0.0 0.0 3.582664064" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10561.455127442752 REF_stress="-7.896155490715285e-05 -7.896155490715285e-05 -7.896155490715285e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.120177528251588 pbc="T T T" +Pr 1.79133203 1.79133203 1.79133203 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.839983091 1.839983091 -2.602248584 1.839982521 -1.839982521 -2.602249389 -3.154536342 -3.154536912 2.602248987" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.346626169247 REF_stress="-0.00015608679458390678 -0.00015608679458390678 -8.17160277527512e-05 0.0 -0.0 -0.0001009973376719397" REF_cohesion_energy=-15.286520794647004 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au -2.10490493 -2.10490493 0.00000000 -0.00611151 -0.00611151 -0.00000000 +Au -1.04963198 -1.04963142 -2.60224899 0.00611151 0.00611151 0.00000000 +3 +Lattice="2.833951718 -0.0 -0.0 -0.0 2.833951718 -0.0 -1.416975859 -1.416975859 5.494637282" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.8745119389 REF_stress="0.00013221469658872105 0.00013221469658872105 -0.0002019946753438794 0.0 0.0 0.0" REF_cohesion_energy=-13.824715211898365 pbc="T T T" +Ni 1.41697586 1.41697586 1.83154538 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.13513838 -0.00000000 -0.00000000 -0.00090606 +Au 0.00000000 0.00000000 3.52795237 0.00000000 0.00000000 0.00090606 +2 +Lattice="2.879389933 -0.0 -0.0 -0.0 2.879389933 0.0 -0.0 0.0 2.879389933" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4294.708701401816 REF_stress="9.824286482634133e-05 9.824286482634133e-05 9.824286482634133e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.632535013246525 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 1.43969497 1.43969497 1.43969497 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.621084119 0.0 0.0 0.0 2.621084119 -0.0 -1.310542059 -1.310542059 11.252282693" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.303183142383 REF_stress="1.5608679458390678e-05 1.5608679458390678e-05 -0.0004682603837517204 -0.0 0.0 0.0" REF_cohesion_energy=-10.324125523223302 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Se 0.00000000 0.00000000 8.13047708 -0.00000000 0.00000000 0.03989452 +Se 1.31054206 1.31054206 3.12180561 0.00000000 -0.00000000 -0.03989452 +3 +Lattice="1.649620796 -1.649620796 1.649620796 3.284652168 3.284652168 -0.0 -3.284652168 0.0 3.284652168" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9011.830469167982 REF_stress="1.744499468878958e-05 1.744499468878958e-05 1.744499468878958e-05 -2.7544728455983548e-06 2.7544728455983548e-06 -2.7544728455983548e-06" REF_cohesion_energy=-17.06703363518136 pbc="T T T" +Hf 1.64475823 1.63989451 1.64475794 0.00000000 0.00000000 0.00000000 +Au 4.65933673 1.90996818 1.37468428 -0.00000000 0.00000000 -0.00000000 +Au 0.27980052 -0.27979995 3.56445240 0.00000000 -0.00000000 0.00000000 +3 +Lattice="1.544563452 -1.544563452 1.544563452 2.939796458 2.939796458 -0.0 -2.939796458 -0.0 2.939796458" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.880530318718 REF_stress="-0.00029564675209422343 -0.00029564675209422343 -0.00029564675209422343 4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-12.751699546217424 pbc="T T T" +Cu -0.07571847 0.07571847 2.86407906 0.00451409 -0.00451409 0.00451409 +Cu 1.62028120 1.31951525 1.62028228 -0.00451409 0.00451409 -0.00451409 +Au -0.00000036 0.00000036 0.00000072 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.748654741 0.0 -0.0 -0.0 2.748654741 0.0 -0.0 0.0 2.748654741" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3752.3367566590914 REF_stress="2.570841322558465e-05 2.570841322558465e-05 2.570841322558465e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.933092693396247 pbc="T T T" +H 1.37432737 1.37432737 1.37432737 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.824333278 -0.0 0.0 -0.0 2.824333278 0.0 -1.412166639 -1.412166639 5.814219734" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.611386417144 REF_stress="-0.0002791199150206333 -0.0002791199150206333 -0.00019281309919188483 -0.0 -0.0 0.0" REF_cohesion_energy=-27.493201683444568 pbc="T T T" +Re 0.00000000 0.00000000 3.72900288 -0.00000000 -0.00000000 0.00041858 +Re 1.41216664 1.41216664 2.08521685 0.00000000 0.00000000 -0.00041858 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.837358499 -2.837358499 2.837358499 2.501795596 2.501795596 -0.0 -2.501795596 0.0 2.501795596" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7802.181113902385 REF_stress="0.0001726136316574969 0.0001726136316574969 0.0001726136316574969 -6.151656021836326e-05 6.151656021836326e-05 -6.151656021836326e-05" REF_cohesion_energy=-11.525854348984467 pbc="T T T" +Au 0.03613402 -0.03613402 0.03613402 -0.00021726 0.00021726 -0.00021726 +Au 1.02150743 -1.02150743 3.52330303 0.00021726 -0.00021726 0.00021726 +S 1.77971852 0.72207707 1.77971852 -0.00000000 0.00000000 0.00000000 +2 +Lattice="-2.150466916 2.150466916 -1.936102667 2.150466916 -2.150466916 -1.936102667 -2.85378656 -2.85378656 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4097.188351902098 REF_stress="-0.0008125694894515148 -0.0008125694894515148 0.00013129653897352159 -0.0 0.0 0.0008235873808339082" REF_cohesion_energy=-6.829318870897623 pbc="T T T" +Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.42689328 -1.42689328 -1.93610267 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.82882686 1.82882686 -2.586354508 1.828826294 -1.828826294 -2.586355309 -3.190744898 -3.190745464 2.586354909" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.176008365303 REF_stress="0.00030482832824621796 0.00030482832824621796 0.0001671046859663002 -0.0 0.0 0.00013772364227991775" REF_cohesion_energy=-12.508515026100213 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au -2.11983980 -2.11983980 0.00000000 0.00123362 0.00123362 -0.00000000 +Au -1.07090566 -1.07090510 -2.58635491 -0.00123362 -0.00123362 0.00000000 +3 +Lattice="2.789337463 -0.0 0.0 -0.0 2.789337463 0.0 -1.394668731 -1.394668731 5.646567638" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.378689182056 REF_stress="-0.0002699383388686388 -0.0002699383388686388 -0.00019464941442228376 0.0 0.0 -0.0" REF_cohesion_energy=-14.606534486956662 pbc="T T T" +Co 1.39466873 1.39466873 1.88218930 -0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.13520684 -0.00000000 -0.00000000 0.02593317 +Au 0.00000000 0.00000000 3.62917177 0.00000000 0.00000000 -0.02593317 +3 +Lattice="2.790253619 -0.0 0.0 -0.0 2.790253619 -0.0 -1.395126809 -1.395126809 6.069863617" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.512277953354 REF_stress="-0.00026626570840784103 -0.00026626570840784103 -6.886182113995888e-05 -0.0 0.0 0.0" REF_cohesion_energy=-14.493428368752575 pbc="T T T" +Rh 1.39512681 1.39512681 2.02328778 -0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.05462386 -0.00000000 0.00000000 0.03005105 +Au 0.00000000 0.00000000 3.99195170 0.00000000 -0.00000000 -0.03005105 +3 +Lattice="-1.940664357 1.940664357 -1.379464667 1.940664357 -1.940664357 -1.379464667 -3.696047787 -3.696047787 1.379464667" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7491.171995814708 REF_stress="-4.5907880759972583e-05 -4.5907880759972583e-05 7.896155490715285e-05 0.0 -0.0 -3.2135516531980806e-05" REF_cohesion_energy=-10.651561196912553 pbc="T T T" +H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.70115855 -2.70115855 0.00000000 0.00138351 0.00138351 -0.00000000 +Au -0.99488924 -0.99488924 -1.37946467 -0.00138351 -0.00138351 0.00000000 +3 +Lattice="-1.448406215 1.448406215 -2.05177228 1.448405766 -1.448405766 -2.051772914 -3.938745312 -3.938745761 2.051772597" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4045.6912795097987 REF_stress="0.00013313285420392051 0.00013313285420392051 -0.00011201522905433311 0.0 -0.0 -0.00017904073496389307" REF_cohesion_energy=-14.260621093798818 pbc="T T T" +Si -1.29497301 -1.29497256 -2.05177202 -0.00060190 -0.00060190 -0.00000000 +Si -0.01794220 -0.01794220 0.00000058 0.00060190 0.00060190 -0.00000000 +Au -2.62583026 -2.62583026 0.00000058 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.84762482 1.84762482 -2.612848381 1.847624248 -1.847624248 -2.612849189 -3.234930308 -3.23493088 2.612848785" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.244797154028 REF_stress="0.00017444994688789583 0.00017444994688789583 0.00022403045810866622 0.0 -0.0 -5.049866883596985e-05" REF_cohesion_energy=-14.111636387428007 pbc="T T T" +Pm -1.84762482 1.84762482 -2.61284764 -0.00000000 -0.00000000 0.00000000 +Au -2.14132895 -2.14132895 0.00000074 0.00258627 0.00258627 0.00000000 +Au -1.09360193 -1.09360136 -2.61284805 -0.00258627 -0.00258627 0.00000000 +2 +Lattice="3.844012992 -0.0 -0.0 -0.0 3.844012992 0.0 -0.0 0.0 3.844012992" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4240.840684534367 REF_stress="-0.00021852151241746952 -0.00021852151241746952 -0.00021852151241746952 -0.0 -0.0 -0.0" REF_cohesion_energy=-0.8073869157969966 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Kr 1.92200650 1.92200650 1.92200650 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.198141328 -2.198141328 2.198141328 2.268737214 2.268737214 -0.0 -2.268737214 0.0 2.268737214" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4280.373112805217 REF_stress="3.397183176237971e-05 3.397183176237971e-05 3.397183176237971e-05 -1.2854206612792324e-05 1.2854206612792324e-05 -1.2854206612792324e-05" REF_cohesion_energy=-15.131833766757154 pbc="T T T" +Au 2.19814247 0.07059515 4.46688009 -0.00000000 -0.00000000 -0.00000000 +N 0.90302915 -0.90302874 3.17176677 0.00029131 -0.00029131 0.00029131 +N 1.29511446 0.97362316 1.29511487 -0.00029131 0.00029131 -0.00029131 +3 +Lattice="2.858207066 -2.858207066 2.858207066 2.079451628 2.079451628 -0.0 -2.079451628 -0.0 2.079451628" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.865439030868 REF_stress="-0.00015057784889271008 -0.00015057784889271008 -0.00015057784889271008 -3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=-10.345004413073184 pbc="T T T" +H 1.64588623 0.43356441 1.64588623 0.00000000 0.00000000 0.00000000 +Au 0.20099260 -0.20099358 0.20099260 0.00049957 -0.00049957 0.00049957 +Au 1.01132824 -1.01132922 3.09077987 -0.00049957 0.00049957 -0.00049957 +3 +Lattice="-1.751192168 1.751192168 -1.445362036 1.751192168 -1.751192168 -1.445362036 -4.360404046 -4.360404046 1.445362036" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8135.011062344907 REF_stress="0.0001762862621182947 0.0001762862621182947 0.00015241416412310898 -0.0 0.0 0.0002699383388686388" REF_cohesion_energy=-10.791977909177149 pbc="T T T" +Au -2.99715517 -2.99715517 0.00000000 -0.00282461 -0.00282461 0.00000000 +Au -1.36324888 -1.36324888 -1.44536204 0.00282461 0.00282461 -0.00000000 +F 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.550280795 -1.550280795 1.550280795 3.244381823 3.244381823 -0.0 -3.244381823 0.0 3.244381823" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.644623584756 REF_stress="8.17160277527512e-05 8.17160277527512e-05 8.17160277527512e-05 -0.0001349691694343194 0.0001349691694343194 -0.0001349691694343194" REF_cohesion_energy=-18.504101844557226 pbc="T T T" +W 1.59822114 1.64616095 1.59822114 0.00000000 0.00000000 0.00000000 +Au 1.29190094 -1.29190067 1.29190094 -0.00000000 0.00000000 -0.00000000 +Au 0.21044031 -0.21044004 3.45482213 0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.781419564 1.781419564 -2.519325782 1.781419013 -1.781419013 -2.519326561 -2.51934519 -2.51934519 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.596856810751 REF_stress="8.079787013755175e-05 8.079787013755175e-05 7.437076683115559e-05 0.0 -0.0 -4.590788075997259e-06" REF_cohesion_energy=-9.580466696252188 pbc="T T T" +Pm 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -1.25967287 -1.25967232 -2.51932617 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.265168865 -2.265168865 2.265168865 3.451251151 3.451251151 0.0 -3.451251151 0.0 3.451251151" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.159028811027 REF_stress="-8.997944628954627e-05 -8.997944628954627e-05 -8.997944628954627e-05 0.0002736109693294366 -0.0002736109693294366 0.0002736109693294366" REF_cohesion_energy=-15.312774193127552 pbc="T T T" +La 0.38557195 -0.38557195 3.83682467 0.00516380 -0.00516380 0.00516380 +La 1.87959587 1.57165528 1.87959743 -0.00516380 0.00516380 -0.00516380 +Au -0.00000052 0.00000052 0.00000104 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.8381183 1.8381183 -2.599509518 1.838117731 -1.838117731 -2.599510323 -3.205229222 -3.20522979 2.599509921" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.106925426546 REF_stress="8.630681582874845e-05 8.630681582874845e-05 -0.0001101789138239342 -0.0 0.0 0.00020015836011348046" REF_cohesion_energy=-12.95756825074568 pbc="T T T" +Tb -3.20523054 -3.20522997 -2.59950919 -0.00000000 -0.00000000 -0.00000000 +Au -2.12998787 -2.12998787 0.00000074 0.02633812 0.02633812 -0.00000000 +Au -1.07524342 -1.07524285 -2.59950919 -0.02633812 -0.02633812 0.00000000 +3 +Lattice="1.678062727 -1.678062727 1.678062727 3.672314329 3.672314329 0.0 -3.672314329 0.0 3.672314329" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7978.728412555289 REF_stress="0.000294728594479024 0.000294728594479024 0.000294728594479024 -1.1017891382393419e-05 1.1017891382393419e-05 -1.1017891382393419e-05" REF_cohesion_energy=-4.578344284618652 pbc="T T T" +Au 1.39934651 -1.39934651 1.39934651 -0.00080604 0.00080604 -0.00080604 +Au 0.17332031 -0.17332031 3.84563464 0.00080604 -0.00080604 0.00080604 +Kr 1.78345921 1.88885512 1.78345921 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.858503298 1.858503298 -2.628477626 1.858502723 -1.858502723 -2.62847844 -3.250337227 -3.250337802 2.628478033" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.20330023821 REF_stress="0.00011385154428473201 0.00011385154428473201 0.00011109707143913366 0.0 -0.0 -1.5608679458390678e-05" REF_cohesion_energy=-14.751579671608852 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -2.15017655 -2.15017655 0.00000000 -0.00046666 -0.00046666 -0.00000000 +Au -1.10016125 -1.10016067 -2.62847803 0.00046666 0.00046666 0.00000000 +2 +Lattice="2.883729794 0.0 0.0 0.0 2.883729794 0.0 0.0 0.0 2.883729794" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3979.859697452271 REF_stress="6.977997875515833e-05 6.977997875515833e-05 6.977997875515833e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.772196516441 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.44186490 1.44186490 1.44186490 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.610501727 -0.0 0.0 -0.0 3.610501727 0.0 -0.0 0.0 3.610501727" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10206.087888418691 REF_stress="-1.652683707359013e-05 -1.652683707359013e-05 -1.652683707359013e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=11.911184801907439 pbc="T T T" +Ce 1.80525086 1.80525086 1.80525086 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.649116132 1.649116132 -1.345202414 1.649116132 -1.649116132 -1.345202414 -8.088130133 -8.088130133 1.345202414" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3887.6819425136578 REF_stress="0.00011752417474552982 0.00011752417474552982 -0.00025800228987104596 0.0 0.0 4.866235360557094e-05" REF_cohesion_energy=-3.4611308593498507 pbc="T T T" +Au -5.39208765 -5.39208765 0.00000000 0.00000000 0.00000000 0.00000000 +He -2.50040418 -2.50040418 -1.34520241 0.00068366 0.00068366 -0.00000000 +He -0.19564098 -0.19564098 0.00000000 -0.00068366 -0.00068366 0.00000000 +2 +Lattice="3.562507724 -0.0 0.0 -0.0 3.562507724 -0.0 0.0 -0.0 3.562507724" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.596857218923 REF_stress="-0.0001083425985935353 -0.0001083425985935353 -0.0001083425985935353 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.580467104424315 pbc="T T T" +Pm 1.78125386 1.78125386 1.78125386 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.87364125 0.0 0.0 0.0 3.87364125 -0.0 -1.936820625 -1.936820625 6.978596908" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.8742962104625 REF_stress="0.0042327066060694725 0.0042327066060694725 0.0010219094257169898 -0.0 0.0 -0.0" REF_cohesion_energy=-8.972968006242809 pbc="T T T" +Sr 0.00000000 0.00000000 5.21221582 0.00000000 -0.00000000 -0.15324109 +Sr 1.93682063 1.93682063 1.76638109 -0.00000000 0.00000000 0.15324109 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.754040827 -0.0 0.0 0.0 2.754040827 0.0 -1.377020413 -1.377020413 6.305694103" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10065.053767385622 REF_stress="7.620708206155449e-05 7.620708206155449e-05 -0.0002791199150206333 0.0 0.0 -0.0" REF_cohesion_energy=-18.819519040620435 pbc="T T T" +Re 1.37702041 1.37702041 2.10189794 0.00000000 0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.07675861 -0.00000000 -0.00000000 0.00012521 +Au 0.00000000 0.00000000 4.12703728 0.00000000 0.00000000 -0.00012521 +3 +Lattice="-1.452926543 1.452926543 -1.642624626 1.452926543 -1.452926543 -1.642624626 -4.485830638 -4.485830638 1.642624626" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7683.323745676097 REF_stress="-9.365207675034407e-05 -9.365207675034407e-05 -0.00011660601713033036 0.0 0.0 -0.00025157518656464977" REF_cohesion_energy=-21.58565833479679 pbc="T T T" +V -1.43056961 -1.43056961 -1.64262330 0.00378852 0.00378852 -0.00000000 +V -0.06470657 -0.06470657 0.00000132 -0.00378852 -0.00378852 -0.00000000 +Au -2.99055341 -2.99055341 0.00000132 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.806576911 1.806576911 -2.554746775 1.806576352 -1.806576352 -2.554747566 -3.123705239 -3.123705798 2.554747171" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22055.166240975133 REF_stress="-0.00041317092683975325 -0.00041317092683975325 -0.00032961858385660315 -0.0 0.0 -6.794366352475943e-05" REF_cohesion_energy=-15.312043876932876 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au -2.09027814 -2.09027814 0.00000000 -0.00550756 -0.00550756 0.00000000 +Au -1.03342766 -1.03342710 -2.55474717 0.00550756 0.00550756 -0.00000000 +3 +Lattice="1.452082814 -1.452082814 1.452082814 5.163588064 5.163588064 -0.0 -5.163588064 -0.0 5.163588064" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3886.1737337394525 REF_stress="-6.335287544876216e-05 -6.335287544876216e-05 -6.335287544876216e-05 0.00016618652835110077 -0.00016618652835110077 0.00016618652835110077" REF_cohesion_energy=-1.9529220851445643 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +He -0.99515461 0.99515461 4.16843345 0.00000000 -0.00000000 0.00000000 +He 2.44723743 2.71635064 2.44723743 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.850588908 1.850588908 -2.619383008 1.850588335 -1.850588335 -2.619383818 -2.988071681 -2.988072254 2.619383413" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.628594991203 REF_stress="0.00025341150179504865 0.00025341150179504865 -0.0001634320555055024 0.0 -0.0 -0.00012670575089752432" REF_cohesion_energy=-12.240570565003509 pbc="T T T" +Sn 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -1.98351209 -1.98351209 0.00000000 0.00022420 0.00022420 -0.00000000 +Au -1.00456017 -1.00455959 -2.61938341 -0.00022420 -0.00022420 0.00000000 +3 +Lattice="3.539106375 -0.0 0.0 0.0 3.539106375 -0.0 -1.769553187 -1.769553187 6.161987031" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.968458615846 REF_stress="0.00021025809388067445 0.00021025809388067445 0.00012119680520632764 -0.0 0.0 0.0" REF_cohesion_energy=-15.198559822946663 pbc="T T T" +Y 0.00000000 0.00000000 4.41094771 -0.00000000 0.00000000 0.03475720 +Y 1.76955319 1.76955319 1.75103932 0.00000000 -0.00000000 -0.03475720 +Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.158799768 0.0 0.0 -0.0 3.158799768 0.0 -1.579399884 -1.579399884 4.751289811" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.144398176419 REF_stress="8.630681582874845e-05 8.630681582874845e-05 -0.00029564675209422343 -0.0 -0.0 0.0" REF_cohesion_energy=-9.942494554017685 pbc="T T T" +Zn 1.57939988 1.57939988 1.58376327 -0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.12075121 0.00000000 0.00000000 -0.00072222 +Au 0.00000000 0.00000000 3.04677533 -0.00000000 -0.00000000 0.00072222 +2 +Lattice="-1.354924578 1.354924578 -1.917711184 1.354924997 -1.354924997 -1.917710591 -2.590400616 -2.590400616 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8184.865386894665 REF_stress="-8.079787013755175e-05 -8.079787013755175e-05 0.00037460830700137627 0.0 -0.0 -0.00038562619838376967" REF_cohesion_energy=-11.553954478765263 pbc="T T T" +Fe 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -1.29520010 -1.29520052 -1.91771089 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.614744122 -1.614744122 1.614744122 3.235352745 3.235352745 -0.0 -3.235352745 0.0 3.235352745" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11383.935113506852 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -0.00020474914818947773 0.00020474914818947773 -0.00020474914818947773" REF_cohesion_energy=-11.14271405735235 pbc="T T T" +Ag 1.61669924 1.61865351 1.61669924 0.00000000 -0.00000000 -0.00000000 +Au 4.82635873 1.64434676 1.59100598 0.00901172 -0.00901172 0.00901172 +Au 0.02178386 -0.02178386 3.25713661 -0.00901172 0.00901172 -0.00901172 +2 +Lattice="-1.675380524 1.675380524 -2.36934844 1.675381042 -1.675381042 -2.369347707 -2.298556297 -2.298556297 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5393.114986718088 REF_stress="-3.1217358916781356e-05 -3.1217358916781356e-05 -8.5388658213549e-05 0.0 -0.0 5.50894569119671e-05" REF_cohesion_energy=-5.476935081488591 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -1.14927789 -1.14927841 -2.36934807 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.357696116 -0.0 0.0 -0.0 3.357696116 -0.0 0.0 -0.0 3.357696116" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5273.1615953792125 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -5.049866883596985e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.514930498512513 pbc="T T T" +Hf 1.67884806 1.67884806 1.67884806 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.541041721 1.541041721 -1.629084209 1.541041721 -1.541041721 -1.629084209 -4.796670233 -4.796670233 1.629084209" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8065.057342713682 REF_stress="-9.089760390474572e-05 -9.089760390474572e-05 -2.0199467534387938e-05 -0.0 -0.0 -2.4790255610385195e-05" REF_cohesion_energy=-27.126611189582036 pbc="T T T" +W -1.56461993 -1.56461993 -1.62908311 0.00031162 0.00031162 0.00000000 +W -0.03426834 -0.03426834 0.00000110 -0.00031162 -0.00031162 -0.00000000 +Au -3.19777925 -3.19777925 0.00000110 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.698903686 1.698903686 -2.403008986 1.69890316 -1.69890316 -2.403009729 -3.537882003 -3.537882529 2.403009358" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.719631802393 REF_stress="-0.0001028336529023386 -0.0001028336529023386 4.4071565529573677e-05 -0.0 0.0 -0.0001368054846647183" REF_cohesion_energy=-13.11639596589157 pbc="T T T" +Eu -1.00445023 -1.00444970 -2.40300868 -0.00360340 -0.00360340 0.00000000 +Eu -3.71272510 -3.71272458 -2.40300868 0.00360340 0.00360340 -0.00000000 +Au -2.35858740 -2.35858740 0.00000068 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.463185698 -3.463185698 3.463185698 2.231238111 2.231238111 -0.0 -2.231238111 0.0 2.231238111" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.951581244584 REF_stress="-0.00029197412163342563 -0.00029197412163342563 -0.00029197412163342563 9.365207675034407e-05 -9.365207675034407e-05 9.365207675034407e-05" REF_cohesion_energy=-10.840602235684855 pbc="T T T" +Ga 1.59231967 -1.59231967 3.82355917 -0.00953391 0.00953391 -0.00953391 +Ga 1.87086510 0.36037301 1.87086649 0.00953391 -0.00953391 0.00953391 +Au -0.00000046 0.00000046 0.00000092 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.144764196 0.0 0.0 0.0 3.144764196 0.0 0.0 0.0 3.144764196" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6326.615858788997 REF_stress="2.1117625149587388e-05 2.1117625149587388e-05 2.1117625149587388e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.498381096096637 pbc="T T T" +Re 1.57238210 1.57238210 1.57238210 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.644161018 -1.644161018 1.644161018 3.302891155 3.302891155 -0.0 -3.302891155 -0.0 3.302891155" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.59244662813 REF_stress="1.2854206612792324e-05 1.2854206612792324e-05 1.2854206612792324e-05 -1.3772364227991774e-05 1.3772364227991774e-05 -1.3772364227991774e-05" REF_cohesion_energy=-17.26019629533039 pbc="T T T" +Zr 1.64901815 1.65387415 1.64901787 0.00000000 0.00000000 0.00000000 +Au 4.67302593 1.93275753 1.37013448 0.00000051 -0.00000051 0.00000051 +Au 0.26917140 -0.26917025 3.57206227 -0.00000051 0.00000051 -0.00000051 +3 +Lattice="2.817783165 -0.0 0.0 -0.0 2.817783165 0.0 -1.408891582 -1.408891582 5.540697442" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.719235083153 REF_stress="-1.1936048997592873e-05 -1.1936048997592873e-05 -3.672630460797807e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-10.500150647422743 pbc="T T T" +Au 0.00000000 0.00000000 0.09133926 -0.00000000 -0.00000000 0.00419707 +Au 0.00000000 0.00000000 3.60245999 0.00000000 0.00000000 -0.00419707 +F 1.40889158 1.40889158 1.84689963 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.605813033 1.605813033 -2.27109142 1.605812537 -1.605812537 -2.271092122 -4.079813314 -4.079813811 2.271091771" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.832965283066 REF_stress="-7.896155490715285e-05 -7.896155490715285e-05 5.6007614527166554e-05 0.0 -0.0 -0.00019281309919188483" REF_cohesion_energy=-20.6564061737663 pbc="T T T" +Hf -1.39904370 -1.39904321 -2.27109113 0.00230782 0.00230782 -0.00000000 +Hf -4.04070778 -4.04070729 -2.27109113 -0.00230782 -0.00230782 -0.00000000 +Au -2.71987549 -2.71987549 0.00000064 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.654458368 -0.0 -0.0 -0.0 3.654458368 0.0 -0.0 0.0 3.654458368" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8810.666480265978 REF_stress="0.00013864179989511721 0.00013864179989511721 0.00013864179989511721 -0.0 -0.0 -0.0" REF_cohesion_energy=-4.427472999477686 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +I 1.82722918 1.82722918 1.82722918 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.42431497 1.42431497 -2.009149518 1.42431453 -1.42431453 -2.009150141 -4.369226918 -4.369227357 2.009149829" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.796030644195 REF_stress="-0.00014139627274071558 -0.00014139627274071558 0.0002791199150206333 -0.0 0.0 0.0003002375401702207" REF_cohesion_energy=-10.561543701494884 pbc="T T T" +Ag -1.45176425 -1.45176381 -2.00914926 0.00249037 0.00249037 -0.00000000 +Ag -0.00464445 -0.00464445 0.00000057 -0.00249037 -0.00249037 0.00000000 +Au -2.91281781 -2.91281781 0.00000057 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.532300169 1.532300169 -2.167024896 1.532299695 -1.532299695 -2.167025567 -2.167085815 -2.167085815 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6123.022271682092 REF_stress="-9.457023436554353e-05 -9.457023436554353e-05 -6.610734829436053e-05 0.0 -0.0 -3.1217358916781356e-05" REF_cohesion_energy=-12.264181018592353 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -1.08354314 -1.08354267 -2.16702523 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.689801153 1.689801153 -1.377189772 1.689801153 -1.689801153 -1.377189772 -5.17664723 -5.17664723 1.377189772" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.112333675954 REF_stress="-0.00011752417474552982 -0.00011752417474552982 8.263418536795065e-05 -0.0 -0.0 -0.00015333232173830844" REF_cohesion_energy=-17.956562651752392 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -3.47318695 -3.47318695 0.00000000 -0.00004062 -0.00004062 0.00000000 +Au -1.70346028 -1.70346028 -1.37718977 0.00004062 0.00004062 -0.00000000 +3 +Lattice="2.365544641 -2.365544641 2.365544641 2.116768081 2.116768081 -0.0 -2.116768081 -0.0 2.116768081" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3908.992324722839 REF_stress="-0.00016618652835110077 -0.00016618652835110077 -0.00016618652835110077 -1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-15.86436363465873 pbc="T T T" +B 0.47718309 -0.47718309 2.59395242 -0.00000000 0.00000000 -0.00000000 +B 1.88836181 0.22840627 1.88836306 0.00000000 -0.00000000 0.00000000 +Au 0.00000013 -0.00000013 0.00000138 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.78253112 1.78253112 -2.520826756 1.782530568 -1.782530568 -2.520827536 -4.200436028 -4.200436579 2.520827146" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-31017.910609355295 REF_stress="0.001954757562759633 0.001954757562759633 0.002175115390407501 -0.0 0.0 -0.00021393072434147225" REF_cohesion_energy=-9.951170579191967 pbc="T T T" +Yb -1.62676095 -1.62676040 -2.52082643 -0.01574646 -0.01574646 0.00000000 +Yb -3.97382088 -3.97382033 -2.52082643 0.01574646 0.01574646 -0.00000000 +Au -2.80029064 -2.80029064 0.00000071 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.810742939 1.810742939 -2.560533033 1.810742379 -1.810742379 -2.560533826 -4.570852737 -4.570853297 2.56053343" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.274371969287 REF_stress="0.00010558812574793694 0.00010558812574793694 0.00025341150179504865 0.0 -0.0 -0.00014965969127751064" REF_cohesion_energy=-9.753427788386944 pbc="T T T" +Ca -1.83990338 -1.83990282 -2.56053271 -0.01166561 -0.01166561 0.00000000 +Ca -4.25456983 -4.25456927 -2.56053271 0.01166561 0.01166561 0.00000000 +Au -3.04723633 -3.04723633 0.00000072 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.479568653 -0.0 0.0 0.0 3.479568653 -0.0 -1.739784326 -1.739784326 4.905018877" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22129.43185336402 REF_stress="-0.00020015836011348046 -0.00020015836011348046 -0.00016067758265990404 -0.0 0.0 0.0" REF_cohesion_energy=-12.363454850121343 pbc="T T T" +Gd 0.00000000 0.00000000 3.10432822 0.00000000 -0.00000000 -0.00242789 +Gd 1.73978433 1.73978433 1.80069066 -0.00000000 0.00000000 0.00242789 +Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.696162405 1.696162405 -1.384816179 1.696162405 -1.696162405 -1.384816179 -5.130929169 -5.130929169 1.384816179" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.834459851629 REF_stress="-3.397183176237971e-05 -3.397183176237971e-05 1.5608679458390678e-05 -0.0 0.0 -8.906128867434682e-05" REF_cohesion_energy=-16.61570690672852 pbc="T T T" +Ir 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au -3.44025944 -3.44025944 0.00000000 -0.00032190 -0.00032190 0.00000000 +Au -1.69066973 -1.69066973 -1.38481618 0.00032190 0.00032190 -0.00000000 +3 +Lattice="3.750371313 0.0 0.0 0.0 3.750371313 0.0 -1.875185657 -1.875185657 5.701222034" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.61784302837 REF_stress="1.3772364227991774e-05 1.3772364227991774e-05 -6.427103306396161e-05 0.0 0.0 -0.0" REF_cohesion_energy=-9.116138218871129 pbc="T T T" +K 1.87518566 1.87518566 1.90040785 0.00000000 0.00000000 -0.00000000 +Au 1.87518566 1.87518566 4.95411112 -0.00000000 -0.00000000 0.00425260 +Au 0.00000000 0.00000000 4.54792661 0.00000000 0.00000000 -0.00425260 +3 +Lattice="3.618851031 -0.0 -0.0 0.0 3.618851031 -0.0 -1.809425515 -1.809425515 5.622577321" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27617.665407779914 REF_stress="-8.35523429831501e-05 -8.35523429831501e-05 8.079787013755175e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.680733057812176 pbc="T T T" +Er 0.00000000 0.00000000 4.02841220 -0.00000000 -0.00000000 -0.00295523 +Er 1.80942552 1.80942552 1.59416512 0.00000000 0.00000000 0.00295523 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.336858809 0.0 -0.0 -0.0 3.336858809 -0.0 -0.0 -0.0 3.336858809" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.194798703095 REF_stress="-9.181576151994517e-07 -9.181576151994517e-07 -9.181576151994517e-07 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.646884567465349 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.66842940 1.66842940 1.66842940 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.69884578 -1.69884578 1.69884578 3.336505383 3.336505383 0.0 -3.336505383 -0.0 3.336505383" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.75693684778 REF_stress="0.0003039101706310185 0.0003039101706310185 0.0003039101706310185 -3.305367414718026e-05 3.305367414718026e-05 -3.305367414718026e-05" REF_cohesion_energy=-6.597604226679323 pbc="T T T" +Cd 0.08766381 -0.08766381 3.42416829 0.00263101 -0.00263101 0.00263101 +Cd 1.61118257 1.72532281 1.61118167 -0.00263101 0.00263101 -0.00263101 +Au 0.00000030 -0.00000030 -0.00000060 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.87104261 -1.87104261 1.87104261 3.310374713 3.310374713 -0.0 -3.310374713 -0.0 3.310374713" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18652.205949695664 REF_stress="0.00035073620900619054 0.00035073620900619054 0.00035073620900619054 5.32531416815682e-05 -5.32531416815682e-05 5.32531416815682e-05" REF_cohesion_energy=-12.655311567465105 pbc="T T T" +Ho 1.72713955 1.58323517 1.72713920 -0.00000000 0.00000000 0.00000000 +Au 1.55920295 -1.55920295 1.55920260 -0.00000077 0.00000077 -0.00000077 +Au 0.45574404 -0.45574404 3.76611841 0.00000077 -0.00000077 0.00000077 +3 +Lattice="2.182584522 -2.182584522 2.182584522 3.407284145 3.407284145 0.0 -3.407284145 -0.0 3.407284145" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.61590193998 REF_stress="-0.00015425047935350788 -0.00015425047935350788 -0.00015425047935350788 5.5089456911967096e-06 -5.5089456911967096e-06 5.5089456911967096e-06" REF_cohesion_energy=-14.84600314708041 pbc="T T T" +Y 0.46036604 -0.46036604 3.86764906 -0.00084795 0.00084795 -0.00084795 +Y 1.72221923 1.68506492 1.72221810 0.00084795 -0.00084795 0.00084795 +Au 0.00000038 -0.00000038 -0.00000075 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.774508435 1.774508435 -2.510600685 1.774507885 -1.774507885 -2.510601462 -2.926567443 -2.926567993 2.510601073" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.627593798676 REF_stress="-0.00011568785951513091 -0.00011568785951513091 -2.2035782764786838e-05 -0.0 0.0 -1.744499468878958e-05" REF_cohesion_energy=-12.564074640176841 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au -1.94770413 -1.94770413 0.00000000 0.00030673 0.00030673 0.00000000 +Au -0.97886386 -0.97886331 -2.51060107 -0.00030673 -0.00030673 -0.00000000 +2 +Lattice="-2.047890608 2.047890608 -1.397369775 2.047890608 -2.047890608 -1.397369775 -3.120603824 -3.120603824 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7479.903562160477 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 0.00012670575089752432 0.0 -0.0 6.977997875515833e-05" REF_cohesion_energy=-7.289687329976914 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.56030191 -1.56030191 -1.39736977 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.052380306 -2.052380306 2.052380306 3.411673158 3.411673158 0.0 -3.411673158 0.0 3.411673158" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-31017.454039341508 REF_stress="-8.263418536795065e-05 -8.263418536795065e-05 -8.263418536795065e-05 0.0002681020236382399 -0.0002681020236382399 0.0002681020236382399" REF_cohesion_energy=-9.494600565405563 pbc="T T T" +Yb 0.32497542 -0.32497542 3.73664703 0.00972725 -0.00972725 0.00972725 +Yb 1.72740592 1.68426724 1.72740436 -0.00972725 0.00972725 -0.00972725 +Au 0.00000052 -0.00000052 -0.00000104 -0.00000000 0.00000000 0.00000000 +2 +Lattice="3.029667959 -0.0 -0.0 -0.0 3.029667959 0.0 0.0 -0.0 3.029667959" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3811.0067216745706 REF_stress="8.814313105914735e-05 8.814313105914735e-05 8.814313105914735e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.8379305213666157 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +He 1.51483398 1.51483398 1.51483398 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.543505804 -0.0 -0.0 -0.0 3.543505804 0.0 0.0 0.0 3.543505804" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12934.317704878462 REF_stress="-2.1117625149587388e-05 -2.1117625149587388e-05 -2.1117625149587388e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.725120295463057 pbc="T T T" +Gd 1.77175290 1.77175290 1.77175290 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.149727066 2.149727066 -1.705487636 2.149727066 -2.149727066 -1.705487636 -3.334416064 -3.334416064 1.705487636" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5056.015856778135 REF_stress="-0.00033237305670220154 -0.00033237305670220154 0.00019924020249828103 0.0 0.0 8.997944628954627e-05" REF_cohesion_energy=-9.927999862974502 pbc="T T T" +Au -2.22294320 -2.22294320 0.00000000 0.00000000 0.00000000 0.00000000 +F -1.37152970 -1.37152970 -1.70548764 -0.00616525 -0.00616525 0.00000000 +F -3.07435671 -3.07435671 -1.70548764 0.00616525 0.00616525 -0.00000000 +3 +Lattice="1.57520409 -1.57520409 1.57520409 3.043574757 3.043574757 -0.0 -3.043574757 -0.0 3.043574757" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.348872185193 REF_stress="0.0002433117680278547 0.0002433117680278547 0.0002433117680278547 0.0002653475507926415 -0.0002653475507926415 0.0002653475507926415" REF_cohesion_energy=-9.047111252873037 pbc="T T T" +Li -0.08438208 0.08438208 2.95919378 0.00753590 -0.00753590 0.00753590 +Li 1.65958544 1.38398932 1.65958655 -0.00753590 0.00753590 -0.00753590 +Au -0.00000037 0.00000037 0.00000074 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.418214154 1.418214154 -2.006444349 1.418213715 -1.418213715 -2.00644497 -3.876620079 -3.876620518 2.00644466" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.874463366581 REF_stress="-0.00021576703957187115 -0.00021576703957187115 0.00018546783827028926 -0.0 0.0 -0.0002717746540990377" REF_cohesion_energy=-13.824666639578936 pbc="T T T" +Ni 1.41821371 -1.41821371 -2.00644440 -0.00000000 -0.00000000 -0.00000000 +Au -2.67999967 -2.67999967 0.00000057 0.00262921 0.00262921 -0.00000000 +Au -1.19662085 -1.19662041 -2.00644409 -0.00262921 -0.00262921 -0.00000000 +3 +Lattice="-1.632031664 1.632031664 -2.307960803 1.632031159 -1.632031159 -2.307961517 -2.968366157 -2.968366662 2.30796116" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.454903600443 REF_stress="-0.00023872097995185744 -0.00023872097995185744 -0.00022770308856946402 0.0 -0.0 -1.9281309919188485e-05" REF_cohesion_energy=-15.647682560742396 pbc="T T T" +Mn -1.33633467 -4.60039749 -0.00000036 0.00000000 0.00000000 0.00000000 +Au -2.01332954 -2.01332954 0.00000000 0.00141591 0.00141591 -0.00000000 +Au -0.95503647 -0.95503597 -2.30796116 -0.00141591 -0.00141591 -0.00000000 +3 +Lattice="3.411742449 -0.0 0.0 -0.0 3.411742449 -0.0 -1.705871224 -1.705871224 4.220223905" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.60592439386 REF_stress="-0.00019832204488308156 -0.00019832204488308156 0.0002056673058046772 -0.0 -0.0 -0.0" REF_cohesion_energy=-16.359253648059166 pbc="T T T" +Ti 1.70587122 1.70587122 1.40674085 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.01228715 0.00000000 0.00000000 0.00636554 +Au 0.00000000 0.00000000 2.80119455 -0.00000000 -0.00000000 -0.00636554 +2 +Lattice="-1.673998475 1.673998475 -1.356291414 1.673998475 -1.673998475 -1.356291414 -3.438952046 -3.438952046 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6438.209166460056 REF_stress="8.263418536795065e-05 8.263418536795065e-05 8.997944628954627e-05 -0.0 0.0 2.2953940379986292e-05" REF_cohesion_energy=-14.170166087955295 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.71947602 -1.71947602 -1.35629141 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.808781442 -1.808781442 1.808781442 3.371489528 3.371489528 0.0 -3.371489528 0.0 3.371489528" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.587970864435 REF_stress="0.00018454968065508977 0.00018454968065508977 0.00018454968065508977 -3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=-9.923121014733624 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -0.21943911 0.21943911 3.15205042 -0.00000000 0.00000000 -0.00000000 +Au 2.02822055 1.34326898 2.02822055 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-1.761574628 1.761574628 -2.490960212 1.761574083 -1.761574083 -2.490960983 -3.061834936 -3.061835482 2.490960597" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9012.139452526977 REF_stress="1.652683707359013e-05 1.652683707359013e-05 -0.00023229387664546128 -0.0 0.0 0.00026626570840784103" REF_cohesion_energy=-17.376016994176098 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.03460969 -2.03460969 0.00000000 0.00794265 0.00794265 -0.00000000 +Au -1.02722579 -1.02722525 -2.49096060 -0.00794265 -0.00794265 0.00000000 +2 +Lattice="3.922580182 0.0 0.0 0.0 3.922580182 0.0 0.0 0.0 3.922580182" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9586.088751484254 REF_stress="2.8462886071183002e-05 2.8462886071183002e-05 2.8462886071183002e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.333223912753965 pbc="T T T" +Ba 1.96129009 1.96129009 1.96129009 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.318849694 -3.318849694 3.318849694 2.520332716 2.520332716 -0.0 -2.520332716 0.0 2.520332716" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.814441883573 REF_stress="2.4790255610385195e-05 2.4790255610385195e-05 2.4790255610385195e-05 6.427103306396162e-06 -6.427103306396162e-06 6.427103306396162e-06" REF_cohesion_energy=-14.898432306672476 pbc="T T T" +Pm 1.20223976 -1.20223976 3.72257361 -0.00082687 0.00082687 -0.00082687 +Pm 2.11660918 0.40372353 2.11661031 0.00082687 -0.00082687 0.00082687 +Au -0.00000038 0.00000038 0.00000076 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.525503896 2.525503896 -2.141285596 2.525503896 -2.525503896 -2.141285596 -5.061509322 -5.061509322 2.141285596" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4282.1302105019495 REF_stress="-9.181576151994517e-07 -9.181576151994517e-07 -0.00013313285420392051 -0.0 -0.0 -8.263418536795066e-06" REF_cohesion_energy=-16.888931463489826 pbc="T T T" +Au -3.37434006 -3.37434006 0.00000000 0.00000000 0.00000000 0.00000000 +N -2.95175292 -2.95175292 -2.14128560 0.00603361 0.00603361 -0.00000000 +N -3.79692721 -3.79692721 -2.14128560 -0.00603361 -0.00603361 0.00000000 +3 +Lattice="-1.822516159 1.822516159 -2.577396057 1.822515595 -1.822515595 -2.577396854 -3.177953722 -3.177954286 2.577396455" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.309147169562 REF_stress="4.590788075997259e-06 4.590788075997259e-06 -0.00011752417474552982 -0.0 0.0 0.00012303312043672652" REF_cohesion_energy=-12.154271803359734 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au -2.11467573 -2.11467573 0.00000000 0.00256159 0.00256159 0.00000000 +Au -1.06327856 -1.06327799 -2.57739646 -0.00256159 -0.00256159 0.00000000 +2 +Lattice="3.474151753 0.0 0.0 0.0 3.474151753 0.0 0.0 0.0 3.474151753" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4288.232801028911 REF_stress="1.1017891382393419e-05 1.1017891382393419e-05 1.1017891382393419e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-4.72163890452066 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Br 1.73707588 1.73707588 1.73707588 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.602754102 -2.602754544 2.602754112 2.316761515 2.316761672 -3.01e-07 -2.316761733 -8.3e-08 2.316761684" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7718.529016691395 REF_stress="-6.518919067916107e-05 -6.518919067916107e-05 -6.518919067916107e-05 -6.427103306396161e-05 6.427103306396161e-05 -6.427103306396161e-05" REF_cohesion_energy=-13.32474510346492 pbc="T T T" +Au -2.18149988 -0.13526315 2.45202614 0.00783801 -0.00783801 0.00783801 +Au 0.82765114 -0.82765309 3.14441554 -0.00783672 0.00783672 -0.00783698 +C 1.63983766 0.67692230 1.63984052 -0.00000129 0.00000129 -0.00000129 +3 +Lattice="-1.379761472 1.379761472 -1.951758827 1.379761045 -1.379761045 -1.95175943 -4.193457575 -4.193458002 1.951759128" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.690021943246 REF_stress="-0.00020291283295907883 -0.00020291283295907883 0.00027728359979023443 -0.0 0.0 -0.0003892988288445675" REF_cohesion_energy=-22.60282800974528 pbc="T T T" +Ir -1.31540917 -1.31540874 -1.95175858 -0.00873712 -0.00873712 0.00000000 +Ir -0.08241141 -0.08241141 0.00000055 0.00873712 0.00873712 0.00000000 +Au -2.79563907 -2.79563907 0.00000055 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.612042332 -1.612042332 1.612042332 3.020757544 3.020757544 -0.0 -3.020757544 0.0 3.020757544" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.609978655794 REF_stress="0.00022403045810866622 0.00022403045810866622 0.00022403045810866622 -0.0001634320555055024 0.0001634320555055024 -0.0001634320555055024" REF_cohesion_energy=-10.390894220064183 pbc="T T T" +Au 0.11171414 -0.11171414 0.11171414 -0.00162442 0.00162442 -0.00162442 +Au -0.04393806 0.04393806 2.97681948 0.00162442 -0.00162442 0.00162442 +F 1.54426681 1.47649073 1.54426681 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.791471845 1.791471845 -2.533512353 1.79147129 -1.79147129 -2.533513137 -2.533516084 -2.533516084 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10561.455127714866 REF_stress="5.876208737276491e-05 5.876208737276491e-05 5.968024498796436e-05 0.0 -0.0 -3.672630460797807e-06" REF_cohesion_energy=-10.120177800365127 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au -1.26675832 -1.26675776 -2.53351275 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.671749193 1.671749193 -1.363622723 1.671749193 -1.671749193 -1.363622723 -8.166679856 -8.166679856 1.363622723" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7550.423992738875 REF_stress="0.00011476970189993147 0.00011476970189993147 0.00010926075620873476 0.0 0.0 -6.427103306396162e-06" REF_cohesion_energy=-7.138430933570817 pbc="T T T" +Au -5.03584193 -5.03584193 0.00000000 -0.00108475 -0.00108475 0.00000000 +Au -3.13083793 -3.13083793 -1.36362272 0.00108475 0.00108475 -0.00000000 +He 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.549760026 0.0 -0.0 0.0 3.549760026 -0.0 -1.774880013 -1.774880013 4.138229829" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.627590397253 REF_stress="-0.00015425047935350788 -0.00015425047935350788 -0.00034339094808459494 -0.0 0.0 0.0" REF_cohesion_energy=-12.564071238753968 pbc="T T T" +Ge 1.77488001 1.77488001 1.37941031 0.00000000 0.00000000 0.00000000 +Au 1.77488001 1.77488001 4.13361333 -0.00000000 -0.00000000 -0.00269426 +Au 0.00000000 0.00000000 2.76343711 0.00000000 0.00000000 0.00269426 +2 +Lattice="2.996953767 -0.0 0.0 -0.0 2.996953767 -0.0 -0.0 -0.0 2.996953767" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7795.353478909519 REF_stress="-0.0001028336529023386 -0.0001028336529023386 -0.0001028336529023386 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.698094866518659 pbc="T T T" +Co 1.49847688 1.49847688 1.49847688 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.501330536 -1.501330536 1.501330536 3.280851317 3.280851317 0.0 -3.280851317 0.0 3.280851317" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4119.1040018206495 REF_stress="0.00012762390851272379 0.00012762390851272379 0.00012762390851272379 3.305367414718026e-05 -3.305367414718026e-05 3.305367414718026e-05" REF_cohesion_energy=-14.108689554729608 pbc="T T T" +P -1.09361693 1.09361693 2.18723361 0.00000000 -0.00000000 0.00000000 +P 2.59494781 0.68590350 2.59494704 -0.00000000 0.00000000 -0.00000000 +Au 1.50133071 1.77952061 4.78218125 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.940527838 -1.940527838 1.940527838 3.377570367 3.377570367 -0.0 -3.377570367 -0.0 3.377570367" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27617.36850790804 REF_stress="0.0001634320555055024 0.0001634320555055024 0.0001634320555055024 -1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-10.383833185936965 pbc="T T T" +Er 0.16160106 -0.16160145 3.53917142 0.00078676 -0.00078676 0.00078676 +Er 1.77892652 1.59864345 1.77892652 -0.00078676 0.00078676 -0.00078676 +Au -0.00000013 -0.00000026 -0.00000013 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.513992399 -0.0 0.0 -0.0 3.513992399 0.0 -0.0 0.0 3.513992399" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16499.672799371147 REF_stress="0.00013221469658872105 0.00013221469658872105 0.00013221469658872105 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.985474049048207 pbc="T T T" +Tm 1.75699620 1.75699620 1.75699620 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.842497183 1.842497183 -2.605667505 1.842496613 -1.842496613 -2.605668311 -3.224274693 -3.224275263 2.605667908" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.392030040095 REF_stress="-0.00013955995751031665 -0.00013955995751031665 -0.00014231443035591501 0.0 -0.0 9.181576151994517e-07" REF_cohesion_energy=-13.415256143694933 pbc="T T T" +Eu 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.13476016 -2.13476016 0.00000000 0.00026868 0.00026868 0.00000000 +Au -1.08951510 -1.08951453 -2.60566791 -0.00026868 -0.00026868 0.00000000 +3 +Lattice="1.888925378 -1.888925378 1.888925378 3.337283484 3.337283484 -0.0 -3.337283484 -0.0 3.337283484" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-26087.54742771988 REF_stress="-0.0001918949415766854 -0.0001918949415766854 -0.0001918949415766854 6.427103306396161e-05 -6.427103306396161e-05 6.427103306396161e-05" REF_cohesion_energy=-10.796463419781503 pbc="T T T" +Ho 0.05130431 -0.05130473 3.38858780 -0.00130535 0.00130535 -0.00130535 +Ho 1.83762079 1.49966228 1.83762079 0.00130535 -0.00130535 0.00130535 +Au -0.00000014 -0.00000028 -0.00000014 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.871618932 -2.871618932 2.871618932 2.219218244 2.219218244 -0.0 -2.219218244 0.0 2.219218244" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8033.4151707106475 REF_stress="-6.794366352475943e-05 -6.794366352475943e-05 -6.794366352475943e-05 -0.00014139627274071558 0.00014139627274071558 -0.00014139627274071558" REF_cohesion_energy=-12.222233669976958 pbc="T T T" +Au 0.08919228 -0.08919228 0.08919228 -0.00246389 0.00246389 -0.00246389 +Au 1.08548225 -1.08548225 3.30470050 0.00246389 -0.00246389 0.00246389 +O 1.69694639 0.52227186 1.69694639 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.7234986 1.7234986 -2.435332211 1.723498067 -1.723498067 -2.435332965 -3.275218874 -3.275219407 2.435332588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.69652306126 REF_stress="-0.00016067758265990404 -0.00016067758265990404 -0.00014506890320151335 0.0 -0.0 -4.5907880759972583e-05" REF_cohesion_energy=-8.682896180600437 pbc="T T T" +Mg -1.16961560 -1.16961507 -2.43533190 0.00056616 0.00056616 -0.00000000 +Mg -3.19734402 -3.19734348 -2.43533190 -0.00056616 -0.00056616 -0.00000000 +Au -2.18347954 -2.18347954 0.00000069 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.570539216 -1.570539216 1.570539216 3.242627807 3.242627807 0.0 -3.242627807 0.0 3.242627807" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.228362088905 REF_stress="0.00013221469658872105 0.00013221469658872105 0.00013221469658872105 8.35523429831501e-05 -8.35523429831501e-05 8.35523429831501e-05" REF_cohesion_energy=-15.981691343104103 pbc="T T T" +Ti 1.60438937 1.63823871 1.60438937 -0.00000000 -0.00000000 -0.00000000 +Au 1.30878304 -1.30878277 1.30878304 0.00000000 -0.00000000 0.00000000 +Au 0.22790711 -0.22790683 3.47053491 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="-1.423809596 1.423809596 -2.012455991 1.423810037 -1.423810037 -2.012455368 -2.825285418 -2.825285418 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5359.913326496125 REF_stress="3.2135516531980806e-05 3.2135516531980806e-05 -9.181576151994517e-06 -0.0 0.0 -2.7544728455983548e-06" REF_cohesion_energy=-11.783426402424993 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.41264249 -1.41264293 -2.01245568 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.598154827 -1.598154827 1.598154827 2.812111 2.812111 0.0 -2.812111 -0.0 2.812111" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9480.705216171611 REF_stress="-0.00024147545279745578 -0.00024147545279745578 -0.00024147545279745578 -4.2235250299174776e-05 4.2235250299174776e-05 -4.2235250299174776e-05" REF_cohesion_energy=-21.44108604851135 pbc="T T T" +Mn -0.13663924 0.13663924 2.67547305 -0.00257187 0.00257187 -0.00257187 +Mn 1.73479320 1.07731780 1.73479449 0.00257187 -0.00257187 0.00257187 +Au -0.00000043 0.00000043 0.00000086 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.337988895 1.337988895 -1.891319651 1.337988481 -1.337988481 -1.891320237 -3.771385382 -3.771385796 1.891319944" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9481.226434719068 REF_stress="8.17160277527512e-05 8.17160277527512e-05 -2.9381043686382456e-05 -0.0 0.0 0.00012946022374312269" REF_cohesion_energy=-21.962304595968817 pbc="T T T" +Mn -1.06678912 -1.06678870 -1.89131941 0.00194658 0.00194658 -0.00000000 +Mn -0.19034092 -0.19034092 0.00000053 -0.00194658 -0.00194658 -0.00000000 +Au -2.51425771 -2.51425771 0.00000053 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.904222246 -0.0 0.0 -0.0 2.904222246 -0.0 -1.452111123 -1.452111123 4.833225895" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8032.872467959289 REF_stress="0.00015700495219910624 0.00015700495219910624 0.00022586677333906514 0.0 0.0 0.0" REF_cohesion_energy=-11.679530918618184 pbc="T T T" +Au 0.00000000 0.00000000 0.16100662 -0.00000000 0.00000000 0.00191650 +Au 0.00000000 0.00000000 3.06114417 0.00000000 -0.00000000 -0.00191650 +O 1.45211112 1.45211112 1.61107540 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.337525735 0.0 -0.0 0.0 3.337525735 -0.0 -1.668762868 -1.668762868 4.205474062" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.540498657989 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 2.9381043686382456e-05 0.0 0.0 0.0" REF_cohesion_energy=-16.49629900918808 pbc="T T T" +V 1.66876287 1.66876287 1.40182458 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.02290308 0.00000000 0.00000000 0.00620921 +Au 0.00000000 0.00000000 2.78074607 -0.00000000 -0.00000000 -0.00620921 +2 +Lattice="3.192959144 -0.0 0.0 0.0 3.192959144 -0.0 0.0 -0.0 3.192959144" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.474529836307 REF_stress="4.590788075997259e-06 4.590788075997259e-06 4.590788075997259e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.450778748207085 pbc="T T T" +W 1.59647957 1.59647957 1.59647957 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.718629731 -1.718629731 1.718629731 3.261981655 3.261981655 -0.0 -3.261981655 -0.0 3.261981655" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8726.950439432214 REF_stress="0.00012027864759112817 0.00012027864759112817 0.00012027864759112817 -1.4690521843191228e-05 1.4690521843191228e-05 -1.4690521843191228e-05" REF_cohesion_energy=-14.522430718712712 pbc="T T T" +Sc 1.66020419 1.60177746 1.66020419 0.00000000 0.00000000 0.00000000 +Au 4.69417351 1.82978980 1.43219186 0.00000000 -0.00000000 0.00000000 +Au 0.34486460 -0.34486460 3.60684626 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.665600066 -3.665600066 3.665600066 2.478351021 2.478351021 -0.0 -2.478351021 0.0 2.478351021" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.8680312115375 REF_stress="0.00025708413225584645 0.00025708413225584645 0.00025708413225584645 -0.0003029920130158191 0.0003029920130158191 -0.0003029920130158191" REF_cohesion_energy=-9.979359831837428 pbc="T T T" +In 1.71092268 -1.71092268 4.18927633 -0.01379474 0.01379474 -0.01379474 +In 1.95467563 0.52367539 1.95467826 0.01379474 -0.01379474 0.01379474 +Au -0.00000088 0.00000088 0.00000175 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.292210524 0.0 0.0 0.0 3.292210524 0.0 0.0 0.0 3.292210524" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3984.6339796502684 REF_stress="-3.672630460797807e-05 -3.672630460797807e-05 -3.672630460797807e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.322058738408487 pbc="T T T" +As 1.64610526 1.64610526 1.64610526 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.402473156 1.402473156 -1.983280585 1.40247359 -1.40247359 -1.983279971 -2.441856555 -2.441856555 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8405.796558793414 REF_stress="-0.00025892044748624537 -0.00025892044748624537 4.2235250299174776e-05 0.0 -0.0 -0.00024055729518225634" REF_cohesion_energy=-9.863532718512943 pbc="T T T" +Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.22092806 -1.22092849 -1.98328028 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.651246428 1.651246428 -2.335137277 1.651245917 -1.651245917 -2.335138 -4.049095419 -4.04909593 2.335137639" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.522843333234 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -8.906128867434682e-05 0.0 -0.0 3.305367414718026e-05" REF_cohesion_energy=-15.017137862534582 pbc="T T T" +Sc -1.49537800 -1.49537749 -2.33513698 -0.00059470 -0.00059470 0.00000000 +Sc -3.90341629 -3.90341578 -2.33513698 0.00059470 0.00059470 -0.00000000 +Au -2.69939689 -2.69939689 0.00000066 0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.762793413 1.762793413 -2.492973078 1.762792868 -1.762792868 -2.49297385 -2.492972288 -2.492972288 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.650811464095 REF_stress="-9.273391913514463e-05 -9.273391913514463e-05 -8.906128867434682e-05 -0.0 0.0 8.263418536795066e-06" REF_cohesion_energy=-8.216943987996274 pbc="T T T" +Ho 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -1.24648642 -1.24648587 -2.49297346 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.481081981 0.0 -0.0 0.0 3.481081981 -0.0 -0.0 -0.0 3.481081981" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.349649584731 REF_stress="1.2854206612792324e-05 1.2854206612792324e-05 1.2854206612792324e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.078395810631264 pbc="T T T" +Sn 1.74054099 1.74054099 1.74054099 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.552713635 -1.552713635 1.552713635 3.098110513 3.098110513 -0.0 -3.098110513 0.0 3.098110513" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.996217385804 REF_stress="-0.00025800228987104596 -0.00025800228987104596 -0.00025800228987104596 -8.630681582874845e-05 8.630681582874845e-05 -8.630681582874845e-05" REF_cohesion_energy=-17.30883017290398 pbc="T T T" +Rh -0.25634615 0.25634615 2.84176383 -0.00000000 0.00000000 -0.00000000 +Rh 1.80906086 1.28904966 1.80906032 0.00000000 -0.00000000 0.00000000 +Au -1.54539634 -1.55271417 4.65082415 -0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.785031592 1.785031592 -2.524421787 1.78503104 -1.78503104 -2.524422568 -2.524344024 -2.524344024 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10953.5084894276 REF_stress="-0.00020933993626547502 -0.00020933993626547502 -0.00020658546341987663 0.0 -0.0 -8.263418536795066e-06" REF_cohesion_energy=-9.977620925201336 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -1.26217229 -1.26217174 -2.52442218 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.742320845 -0.0 -0.0 0.0 2.742320845 0.0 -1.371160423 -1.371160423 5.850072949" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9639.484417776133 REF_stress="-0.00029748306732462236 -0.00029748306732462236 0.00026902018125343936 0.0 -0.0 0.0" REF_cohesion_energy=-17.79703056323342 pbc="T T T" +Rh 0.00000000 0.00000000 3.79377611 0.00000000 -0.00000000 0.00450612 +Rh 1.37116042 1.37116042 2.05629684 -0.00000000 0.00000000 -0.00450612 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.475840705 -1.475840705 1.475840705 4.673266204 4.673266204 -0.0 -4.673266204 -0.0 4.673266204" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5387.865855123141 REF_stress="0.0002488207137190514 0.0002488207137190514 0.0002488207137190514 -0.00025983860510144484 0.00025983860510144484 -0.00025983860510144484" REF_cohesion_energy=-1.9318463480412902 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ne -0.46952659 0.46952659 4.20373962 -0.00039209 0.00039209 -0.00039209 +Ne 1.94536729 2.72789891 1.94536729 0.00039209 -0.00039209 0.00039209 +2 +Lattice="-2.05358763 2.05358763 -1.348254138 2.05358763 -2.05358763 -1.348254138 -2.056630853 -2.056630853 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3753.1470116687724 REF_stress="1.744499468878958e-05 1.744499468878958e-05 -4.866235360557094e-05 0.0 -0.0 -2.9381043686382456e-05" REF_cohesion_energy=-6.743347703077234 pbc="T T T" +H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.02831543 -1.02831543 -1.34825414 0.00000000 0.00000000 0.00000000 +2 +Lattice="-2.552730201 2.552730201 -1.475499222 2.552730201 -2.552730201 -1.475499222 -2.097495621 -2.097495621 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3980.435842314117 REF_stress="0.00014874153366231118 0.00014874153366231118 0.00016618652835110077 -0.0 -0.0 0.00012946022374312269" REF_cohesion_energy=-9.348341378286932 pbc="T T T" +Au -1.04874781 -1.04874781 -1.47550017 -0.00000000 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000095 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.755668829 -0.0 0.0 0.0 2.755668829 0.0 -1.377834415 -1.377834415 5.812947088" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.790826220087 REF_stress="0.00012486943566712542 0.00012486943566712542 0.00011201522905433311 0.0 -0.0 0.0" REF_cohesion_energy=-15.362623152086599 pbc="T T T" +Fe 1.37783441 1.37783441 1.93764912 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.13959698 0.00000000 0.00000000 -0.01264391 +Au 0.00000000 0.00000000 3.73570126 -0.00000000 -0.00000000 0.01264391 +2 +Lattice="3.005443757 0.0 0.0 0.0 3.005443757 0.0 0.0 0.0 3.005443757" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8405.804392950831 REF_stress="-0.00012670575089752432 -0.00012670575089752432 -0.00012670575089752432 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.871366875930107 pbc="T T T" +Ni 1.50272188 1.50272188 1.50272188 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.844697945 -1.844697945 1.844697945 3.324554071 3.324554071 0.0 -3.324554071 0.0 3.324554071" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.17441360418 REF_stress="-8.263418536795066e-06 -8.263418536795066e-06 -8.263418536795066e-06 -1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-13.025056428381504 pbc="T T T" +Tb 1.72308455 1.60147020 1.72308455 -0.00000000 -0.00000000 -0.00000000 +Au 1.53725127 -1.53725058 1.53725127 -0.00000309 0.00000309 -0.00000309 +Au 0.42906171 -0.42906103 3.75361579 0.00000309 -0.00000309 0.00000309 +3 +Lattice="-1.38478053 1.38478053 -1.958868571 1.384780101 -1.384780101 -1.958869177 -4.474363009 -4.474363438 1.958868874" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.587498752806 REF_stress="0.00027728359979023443 0.00027728359979023443 -1.4690521843191228e-05 0.0 -0.0 0.00019832204488308156" REF_cohesion_energy=-18.843895399704707 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -3.03401390 -3.03401390 0.00000000 0.01437350 0.01437350 0.00000000 +Au -1.44034954 -1.44034911 -1.95886887 -0.01437350 -0.01437350 0.00000000 +3 +Lattice="3.319041228 -3.319041228 3.319041228 2.244253731 2.244253731 0.0 -2.244253731 -0.0 2.244253731" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.296226822471 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 2.570841322558465e-05 -2.570841322558465e-05 2.570841322558465e-05" REF_cohesion_energy=-13.405741636321181 pbc="T T T" +Si 1.85443233 0.38982229 1.85443233 -0.00000000 -0.00000000 -0.00000000 +Au 0.09005021 -0.09004933 0.09005021 0.00078059 -0.00078059 0.00078059 +Au 1.37456072 -1.37455983 3.61881445 -0.00078059 0.00078059 -0.00078059 +2 +Lattice="-1.779366857 1.779366857 -1.412453664 1.779366857 -1.779366857 -1.412453664 -2.72455077 -2.72455077 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4396.6054986957715 REF_stress="6.794366352475943e-05 6.794366352475943e-05 0.00011385154428473201 0.0 -0.0 7.528892444635504e-05" REF_cohesion_energy=-6.503184912141478 pbc="T T T" +Au -1.36227598 -1.36227598 -1.41245485 0.00000000 0.00000000 0.00000000 +F -0.00000060 -0.00000060 -0.00000119 0.00000000 0.00000000 -0.00000000 +2 +Lattice="3.556926786 -0.0 0.0 -0.0 3.556926786 0.0 0.0 0.0 3.556926786" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11856.966021701937 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -1.5608679458390678e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.237979718236602 pbc="T T T" +Sm 1.77846339 1.77846339 1.77846339 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.472042307 -0.0 -0.0 0.0 3.472042307 0.0 -1.736021154 -1.736021154 4.441148614" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.182184291985 REF_stress="-7.98797125223523e-05 -7.98797125223523e-05 -8.906128867434682e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.427362003285452 pbc="T T T" +Cd 1.73602115 1.73602115 1.48038264 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.00095035 0.00000000 -0.00000000 0.00014013 +Au 0.00000000 0.00000000 2.96171562 -0.00000000 0.00000000 -0.00014013 +3 +Lattice="1.668978834 -1.668978834 1.668978834 3.200572102 3.200572102 0.0 -3.200572102 0.0 3.200572102" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.3719716411815 REF_stress="-0.00023963913756705688 -0.00023963913756705688 -0.00023963913756705688 0.0003057464858614174 -0.0003057464858614174 0.0003057464858614174" REF_cohesion_energy=-10.690002222700969 pbc="T T T" +Mg 1.62318403 1.57738836 1.62318403 0.00000000 0.00000000 0.00000000 +Au 0.01715146 -0.01715117 0.01715146 -0.01816999 0.01816999 -0.01816999 +Au 0.02864450 -0.02864421 3.22921661 0.01816999 -0.01816999 0.01816999 +3 +Lattice="-1.917738827 1.917738827 -2.708689534 1.917738234 -1.917738234 -2.708690373 -3.299423201 -3.299423793 2.708689953" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.168532507003 REF_stress="0.00023137571903026182 0.00023137571903026182 -0.00017904073496389307 0.0 -0.0 0.00014965969127751064" REF_cohesion_energy=-15.070249219901598 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -2.18385279 -2.18385279 0.00000000 0.00429194 0.00429194 -0.00000000 +Au -1.11557101 -1.11557041 -2.70868995 -0.00429194 -0.00429194 0.00000000 +2 +Lattice="-1.517377809 1.517377809 -2.145629147 1.517378278 -1.517378278 -2.145628483 -2.890428161 -2.890428161 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.869822192811 REF_stress="-1.8363152303989035e-05 -1.8363152303989035e-05 9.181576151994517e-06 -0.0 0.0 -4.0398935068775876e-05" REF_cohesion_energy=-12.654342512110816 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -1.44521385 -1.44521432 -2.14562881 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.844605225 1.844605225 -2.664025128 1.844604642 -1.844604642 -2.664025935 -3.03098572 -3.030986303 2.664025532" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.730695797323 REF_stress="0.00035165436662139 0.00035165436662139 -8.5388658213549e-05 0.0 -0.0 -0.00014690521843191228" REF_cohesion_energy=-10.06584594762171 pbc="T T T" +Tl -2.02065829 -2.02065829 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au -0.99077522 -0.99077464 -2.66402553 -0.00080296 -0.00080296 -0.00000000 +Au -0.01955563 -0.01955563 0.00000000 0.00080296 0.00080296 0.00000000 +3 +Lattice="2.772786175 -0.0 -0.0 -0.0 2.772786175 0.0 -1.386393088 -1.386393088 7.241692759" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.487888085772 REF_stress="-0.00015241416412310898 -0.00015241416412310898 -0.00013129653897352159 0.0 0.0 0.0" REF_cohesion_energy=-12.980816914152456 pbc="T T T" +As 0.00000000 0.00000000 4.99693473 -0.00000000 0.00000000 -0.00047411 +As 1.38639309 1.38639309 2.24475803 0.00000000 -0.00000000 0.00047411 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-2.498872625 2.498872625 -1.736884068 2.498872625 -2.498872625 -1.736884068 -2.419238136 -2.419238136 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4064.0723169254024 REF_stress="1.2854206612792324e-05 1.2854206612792324e-05 -9.089760390474572e-05 -0.0 0.0 -2.754472845598355e-05" REF_cohesion_energy=-7.533828024102149 pbc="T T T" +Au -1.20961949 -1.20961949 -1.73688492 0.00000000 0.00000000 -0.00000000 +S -0.00000042 -0.00000042 -0.00000085 0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.822124279 -1.822124279 1.822124279 3.335945487 3.335945487 0.0 -3.335945487 -0.0 3.335945487" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.969988430716 REF_stress="0.00014139627274071558 0.00014139627274071558 0.00014139627274071558 6.610734829436053e-05 -6.610734829436053e-05 6.610734829436053e-05" REF_cohesion_energy=-13.26063319561581 pbc="T T T" +Gd 1.71935748 1.61658938 1.71935713 -0.00000000 -0.00000000 -0.00000000 +Au 1.51843839 -1.51843702 1.51843805 0.00000411 -0.00000411 0.00000411 +Au 0.40645535 -0.40645398 3.74240050 -0.00000411 0.00000411 -0.00000411 +2 +Lattice="-1.789569416 1.789569416 -2.530835075 1.789568862 -1.789568862 -2.530835858 -2.530837638 -2.530837638 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.173533798035 REF_stress="-0.00022403045810866622 -0.00022403045810866622 -0.00021852151241746952 -0.0 0.0 -3.672630460797807e-06" REF_cohesion_energy=-7.800452153936931 pbc="T T T" +Pb -1.26541874 -1.26541818 -2.53083475 0.00000000 0.00000000 0.00000000 +Au 0.00000036 0.00000036 0.00000072 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-1.418533431 1.418533431 -2.006663251 1.418532992 -1.418532992 -2.006663871 -4.273374458 -4.273374897 2.006663561" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.724548886103 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -0.0002681020236382399 0.0 -0.0 9.640654959594242e-05" REF_cohesion_energy=-14.61118909200195 pbc="T T T" +Pt 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.86962859 -2.86962859 0.00000000 -0.00055587 -0.00055587 -0.00000000 +Au -1.40374631 -1.40374587 -2.00666356 0.00055587 0.00055587 0.00000000 +3 +Lattice="3.720314432 0.0 0.0 0.0 3.720314432 0.0 -1.860157216 -1.860157216 4.87159813" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16673.1664717654 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 -1.8363152303989035e-05 -0.0 -0.0 0.0" REF_cohesion_energy=28.71490402370182 pbc="T T T" +Ce 0.00000000 0.00000000 3.15804478 0.00000000 0.00000000 -0.00123439 +Ce 1.86015722 1.86015722 1.71355335 -0.00000000 -0.00000000 0.00123439 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.915424165 -1.915424165 1.915424165 3.242128379 3.242128379 -0.0 -3.242128379 0.0 3.242128379" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.365132955195 REF_stress="0.00012119680520632764 0.00012119680520632764 0.00012119680520632764 -0.0002653475507926415 0.0002653475507926415 -0.0002653475507926415" REF_cohesion_energy=-14.859427484495427 pbc="T T T" +Sc 0.28762987 -0.28762987 3.52975656 0.04013363 -0.04013363 0.04013363 +Sc 1.62779542 1.61433296 1.62779373 -0.04013363 0.04013363 -0.04013363 +Au 0.00000056 -0.00000056 -0.00000113 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-1.368569841 1.368569841 -1.935435545 1.368570265 -1.368570265 -1.935434946 -3.020265859 -3.020265859 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5901.174219415008 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 4.4071565529573677e-05 0.0 -0.0 -0.00013313285420392051" REF_cohesion_energy=-15.150468326908594 pbc="T T T" +W 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.51013272 -1.51013314 -1.93543525 0.00000000 0.00000000 0.00000000 +2 +Lattice="-2.34117486 2.34117486 -1.867737912 2.34117486 -2.34117486 -1.867737912 -2.700000685 -2.700000685 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4288.699660347217 REF_stress="0.00014139627274071558 0.00014139627274071558 0.0002148488819566717 0.0 -0.0 2.754472845598355e-05" REF_cohesion_energy=-5.188498222826638 pbc="T T T" +Au -1.35000034 -1.35000034 -1.86773905 0.00000000 -0.00000000 -0.00000000 +Br 0.00000000 0.00000000 -0.00000114 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.534705896 0.0 0.0 0.0 3.534705896 -0.0 -1.767352948 -1.767352948 4.370224183" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.098212369669 REF_stress="-0.00010742444097833584 -0.00010742444097833584 -0.00013405101181911995 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.291291799068858 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 2.89727014 -0.00000000 0.00000000 0.00077005 +Au 1.76735295 1.76735295 1.47295404 0.00000000 -0.00000000 -0.00077005 +3 +Lattice="1.572664196 -1.572664196 1.572664196 3.123490853 3.123490853 -0.0 -3.123490853 -0.0 3.123490853" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8679.94072900501 REF_stress="-7.345260921595614e-06 -7.345260921595614e-06 -7.345260921595614e-06 -0.00013405101181911995 0.00013405101181911995 -0.00013405101181911995" REF_cohesion_energy=-21.853535071508304 pbc="T T T" +Ir -0.25483132 0.25483132 2.86866008 -0.00000026 0.00000026 -0.00000026 +Ir 1.82749588 1.29599497 1.82749643 0.00000026 -0.00000026 0.00000026 +Au 0.00000018 -0.00000018 0.00000073 -0.00000000 0.00000000 0.00000000 +3 +Lattice="1.672144003 -1.672144003 1.672144003 4.604726606 4.604726606 -0.0 -4.604726606 -0.0 4.604726606" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4882.952382348934 REF_stress="0.00014874153366231118 0.00014874153366231118 0.00014874153366231118 7.98797125223523e-05 -7.98797125223523e-05 7.98797125223523e-05" REF_cohesion_energy=-1.384433309054657 pbc="T T T" +Ar -0.69883652 0.69883652 3.90589049 0.00000000 -0.00000000 0.00000000 +Ar 2.37098122 2.23374539 2.37098162 -0.00000000 0.00000000 -0.00000000 +Au 0.00000035 -0.00000035 0.00000075 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.617689756 1.617689756 -2.286954809 1.617689255 -1.617689255 -2.286955517 -3.028404437 -3.028404938 2.286955163" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.277387063437 REF_stress="-0.00017995889257909253 -0.00017995889257909253 -0.000170777316427098 -0.0 0.0 5.968024498796436e-05" REF_cohesion_energy=-8.975626131117679 pbc="T T T" +Li -1.06884325 -1.06884275 -2.28695452 0.00302516 0.00302516 0.00000000 +Li -2.96903195 -2.96903145 -2.28695452 -0.00302516 -0.00302516 0.00000000 +Au -2.01893735 -2.01893735 0.00000065 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.449436109 1.449436109 -2.045647491 1.449435662 -1.449435662 -2.045648125 -4.289841839 -4.289842286 2.045647808" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.940884153444 REF_stress="0.0001671046859663002 0.0001671046859663002 0.00010558812574793694 0.0 -0.0 -3.856261983837697e-05" REF_cohesion_energy=-18.62111217414531 pbc="T T T" +Nb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -2.89269689 -2.89269689 0.00000000 -0.00040366 -0.00040366 0.00000000 +Au -1.39714540 -1.39714495 -2.04564781 0.00040366 0.00040366 -0.00000000 +3 +Lattice="-1.320940178 1.320940178 -1.86861861 1.320939769 -1.320939769 -1.868619188 -3.756470025 -3.756470434 1.868618899" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410785963273 REF_stress="-0.00019832204488308156 -0.00019832204488308156 -0.0002616749203318437 0.0 -0.0 5.968024498796436e-05" REF_cohesion_energy=-18.216788529372934 pbc="T T T" +Co -1.11931177 -1.11931136 -1.86861837 -0.00228545 -0.00228545 -0.00000000 +Co -0.13284392 -0.13284392 0.00000053 0.00228545 0.00228545 -0.00000000 +Au -2.50431286 -2.50431286 0.00000053 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.481228241 -1.481228241 1.481228241 3.104381817 3.104381817 0.0 -3.104381817 0.0 3.104381817" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7682.650767063913 REF_stress="9.181576151994517e-06 9.181576151994517e-06 9.181576151994517e-06 -0.00012946022374312269 0.00012946022374312269 -0.00012946022374312269" REF_cohesion_energy=-20.912679722612666 pbc="T T T" +V -0.10875270 0.10875270 2.99562780 0.02325666 -0.02325666 0.02325666 +V 1.58998319 1.51439863 1.58998187 -0.02325666 0.02325666 -0.02325666 +Au 1.48122937 1.62315245 4.58560986 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.844849623 1.844849623 -2.608947183 1.844849052 -1.844849052 -2.608947991 -3.228953719 -3.22895429 2.608947587" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.573018572537 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -3.764446222317752e-05 -0.0 0.0 -8.17160277527512e-05" REF_cohesion_energy=-13.728205936735321 pbc="T T T" +Sm 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -2.13733267 -2.13733267 0.00000000 -0.00026585 -0.00026585 0.00000000 +Au -1.09162162 -1.09162105 -2.60894759 0.00026585 0.00026585 -0.00000000 +3 +Lattice="-1.922969671 1.922969671 -2.719480515 1.922969076 -1.922969076 -2.719481357 -3.871071283 -3.871071879 2.719480936" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.334965918208 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 -1.1936048997592873e-05 0.0 -0.0 -7.345260921595614e-06" REF_cohesion_energy=-15.488711300307841 pbc="T T T" +La -1.39501254 -1.39501194 -2.71948017 0.00104053 0.00104053 0.00000000 +La -3.76641661 -3.76641601 -2.71948017 -0.00104053 -0.00104053 -0.00000000 +Au -2.58071428 -2.58071428 0.00000077 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.791350993 1.791350993 -2.533301288 1.791350438 -1.791350438 -2.533302072 -3.440466804 -3.440467359 2.53330168" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.792409475353 REF_stress="-0.0002855470183270295 -0.0002855470183270295 -0.0003268641110110048 -0.0 0.0 8.447050059834955e-05" REF_cohesion_energy=-11.856757940053285 pbc="T T T" +Bi -2.29364366 -2.29364366 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -1.04358651 -1.04358595 -2.53330168 0.00332726 0.00332726 -0.00000000 +Au -0.10323401 -0.10323401 0.00000000 -0.00332726 -0.00332726 -0.00000000 +3 +Lattice="-1.941828637 1.941828637 -2.746119029 1.941828036 -1.941828036 -2.746119879 -3.132320726 -3.132321327 2.746119454" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.794015643027 REF_stress="0.0002130125667262728 0.0002130125667262728 9.273391913514463e-05 0.0 -0.0 0.00010558812574793694" REF_cohesion_energy=-11.84561324772585 pbc="T T T" +Tb -1.18024849 -1.18024789 -2.74611868 -0.01268968 -0.01268968 0.00000000 +Tb -2.99617878 -2.99617818 -2.74611868 0.01268968 0.01268968 -0.00000000 +Au -2.08821333 -2.08821333 0.00000078 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.925908977 0.0 -0.0 -0.0 2.925908977 0.0 -0.0 0.0 2.925908977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.7033096821015 REF_stress="-0.000237802822336658 -0.000237802822336658 -0.000237802822336658 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.247567228421758 pbc="T T T" +Be 1.46295449 1.46295449 1.46295449 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.530508412 -1.530508412 1.530508412 3.21127201 3.21127201 -0.0 -3.21127201 0.0 3.21127201" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.448140363951 REF_stress="5.32531416815682e-05 5.32531416815682e-05 5.32531416815682e-05 3.305367414718026e-05 -3.305367414718026e-05 3.305367414718026e-05" REF_cohesion_energy=-16.403940715150384 pbc="T T T" +V 1.58059409 1.63067924 1.58059409 -0.00000000 0.00000000 0.00000000 +Au 1.30625243 -1.30625110 1.30625243 -0.02055777 0.02055777 -0.02055777 +Au 0.17417216 -0.17417083 3.38544417 0.02055777 -0.02055777 0.02055777 +3 +Lattice="1.818815061 -1.818815061 1.818815061 3.435214802 3.435214802 0.0 -3.435214802 -0.0 3.435214802" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17384.090979832457 REF_stress="0.019956155766360083 0.019956155766360083 0.019956155766360083 -0.005229825776176077 0.005229825776176077 -0.005229825776176077" REF_cohesion_energy=-15.537850655557122 pbc="T T T" +Pr -0.07601745 0.07601745 3.35919814 -0.22058908 0.22058908 -0.22058908 +Pr 1.89483198 1.54038282 1.89483277 0.22058908 -0.22058908 0.22058908 +Au -0.00000026 0.00000026 0.00000053 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.839044894 1.839044894 -2.599392765 1.839044325 -1.839044325 -2.59939357 -3.209265847 -3.209266416 2.599393167" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.23923467078 REF_stress="0.00029197412163342563 0.00029197412163342563 0.00019832204488308156 -0.0 0.0 9.457023436554353e-05" REF_cohesion_energy=-11.80360660217957 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au -2.11472348 -2.11472348 0.00000000 0.00201729 0.00201729 0.00000000 +Au -1.09454294 -1.09454237 -2.59939317 -0.00201729 -0.00201729 -0.00000000 +3 +Lattice="3.803524449 -0.0 -0.0 -0.0 3.803524449 -0.0 -1.901762225 -1.901762225 6.066682456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.019398772274 REF_stress="-0.0002717746540990377 -0.0002717746540990377 -0.00011568785951513091 0.0 0.0 0.0" REF_cohesion_energy=-8.948328730793946 pbc="T T T" +Cs 1.90176222 1.90176222 2.02222799 -0.00000000 -0.00000000 -0.00000000 +Au 1.90176222 1.90176222 5.20061891 0.00000000 0.00000000 0.00243689 +Au 0.00000000 0.00000000 4.91051952 -0.00000000 -0.00000000 -0.00243689 +3 +Lattice="2.669490606 -2.669490606 2.669490606 2.83223551 2.83223551 0.0 -2.83223551 0.0 2.83223551" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.642379563535 REF_stress="0.00019832204488308156 0.00019832204488308156 0.00019832204488308156 -7.253445160075668e-05 7.253445160075668e-05 -7.253445160075668e-05" REF_cohesion_energy=-12.170374001734672 pbc="T T T" +Sb 1.83390947 0.99832742 1.83390947 -0.00000000 -0.00000000 -0.00000000 +Au 2.65238421 -2.65238283 2.65238421 0.01865747 -0.01865747 0.01865747 +Au 0.85268983 -0.85268845 3.68492534 -0.01865747 0.01865747 -0.01865747 +3 +Lattice="2.895980338 -0.0 -0.0 -0.0 2.895980338 -0.0 -1.447990169 -1.447990169 6.066565554" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.94085735023 REF_stress="0.00017444994688789583 0.00017444994688789583 0.00015516863696870734 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.621085370930814 pbc="T T T" +Nb 1.44799017 1.44799017 2.02218871 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.04637355 0.00000000 0.00000000 0.00060678 +Au 0.00000000 0.00000000 3.99800387 -0.00000000 -0.00000000 -0.00060678 +3 +Lattice="1.527595943 -1.527595943 1.527595943 3.174247376 3.174247376 -0.0 -3.174247376 -0.0 3.174247376" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9860.886696282043 REF_stress="-9.181576151994517e-06 -9.181576151994517e-06 -9.181576151994517e-06 -4.6826038375172033e-05 4.6826038375172033e-05 -4.6826038375172033e-05" REF_cohesion_energy=-16.01183496644444 pbc="T T T" +Cr 1.56728127 1.60696581 1.56728127 -0.00000000 -0.00000000 0.00000000 +Au -3.27537512 0.10112745 3.07311963 -0.00001106 0.00001106 -0.00001106 +Au 0.06144291 -0.06144320 3.23569029 0.00001106 -0.00001106 0.00001106 +2 +Lattice="-1.768413631 1.768413631 -2.500884976 1.768413084 -1.768413084 -2.50088575 -2.500895482 -2.500895482 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13543.559591691983 REF_stress="-0.00019097678396148596 -0.00019097678396148596 -0.00019281309919188483 -0.0 0.0 2.7544728455983548e-06" REF_cohesion_energy=-8.527005168283722 pbc="T T T" +Tb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.25044801 -1.25044747 -2.50088536 0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.773103991 1.773103991 -1.357458318 1.773103991 -1.773103991 -1.357458318 -3.391801234 -3.391801234 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3928.2592827547833 REF_stress="-3.672630460797807e-06 -3.672630460797807e-06 -3.856261983837697e-05 -0.0 0.0 -8.263418536795066e-06" REF_cohesion_energy=-8.703241295773296 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.69590062 -1.69590062 -1.35745832 0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.752947744 -1.752947744 1.752947744 3.246157028 3.246157028 -0.0 -3.246157028 0.0 3.246157028" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.437970423925 REF_stress="-0.00013037838135832215 -0.00013037838135832215 -0.00013037838135832215 -1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-8.424343543265422 pbc="T T T" +Mg 0.17354540 -0.17354540 3.41970181 -0.00098833 0.00098833 -0.00098833 +Mg 1.57940275 1.66675427 1.57940214 0.00098833 -0.00098833 0.00098833 +Au 0.00000021 -0.00000021 -0.00000041 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.491717721 1.491717721 -2.119123088 1.491717258 -1.491717258 -2.119123741 -3.750620174 -3.750620638 2.119123414" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.141510912534 REF_stress="-6.151656021836326e-05 -6.151656021836326e-05 -6.794366352475943e-05 -0.0 0.0 9.089760390474572e-05" REF_cohesion_energy=-9.939607290132699 pbc="T T T" +Zn 1.49171726 -1.49171726 -2.11912314 0.00000000 0.00000000 0.00000000 +Au -2.58659973 -2.58659973 0.00000060 0.00200983 0.00200983 0.00000000 +Au -1.16402090 -1.16402044 -2.11912281 -0.00200983 -0.00200983 0.00000000 +2 +Lattice="3.254583284 0.0 -0.0 0.0 3.254583284 -0.0 -0.0 -0.0 3.254583284" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4184.407983580921 REF_stress="0.00015057784889271008 0.00015057784889271008 0.00015057784889271008 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.8427848145402095 pbc="T T T" +Mg 1.62729164 1.62729164 1.62729164 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.570621044 -0.0 0.0 0.0 3.570621044 -0.0 -0.0 -0.0 3.570621044" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10953.508491876626 REF_stress="-1.652683707359013e-05 -1.652683707359013e-05 -1.652683707359013e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.977623374226823 pbc="T T T" +Nd 1.78531052 1.78531052 1.78531052 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.620510071 -0.0 -0.0 0.0 3.620510071 -0.0 -1.810255035 -1.810255035 6.465971089" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.274400133069 REF_stress="0.00014506890320151335 0.00014506890320151335 -8.814313105914735e-05 0.0 0.0 0.0" REF_cohesion_energy=-9.753455952169134 pbc="T T T" +Ca 0.00000000 0.00000000 4.75878801 0.00000000 0.00000000 0.01265291 +Ca 1.81025504 1.81025504 1.70718308 -0.00000000 -0.00000000 -0.01265291 +Au 1.81025504 -1.81025504 6.46597109 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.462787021 0.0 -0.0 0.0 3.462787021 -0.0 -1.731393511 -1.731393511 4.192019152" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.20835538837 REF_stress="-0.0003406364752389966 -0.0003406364752389966 -0.00028003807263583276 0.0 0.0 0.0" REF_cohesion_energy=-11.477709905770098 pbc="T T T" +Ga 1.73139351 1.73139351 1.39734045 0.00000000 0.00000000 0.00000000 +Au 1.73139351 1.73139351 4.21099587 -0.00000000 -0.00000000 -0.00124647 +Au 0.00000000 0.00000000 2.77570418 0.00000000 0.00000000 0.00124647 +3 +Lattice="3.164182248 -0.0 0.0 0.0 3.164182248 -0.0 -1.582091124 -1.582091124 10.276841719" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.507691266417 REF_stress="-7.712523967675394e-05 -7.712523967675394e-05 -6.243471783356271e-05 0.0 0.0 -0.0" REF_cohesion_energy=-1.5578666813771633 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Kr 0.00000000 0.00000000 6.92974973 -0.00000000 0.00000000 0.00366099 +Kr 1.58209112 1.58209112 3.34709199 0.00000000 -0.00000000 -0.00366099 +2 +Lattice="-1.73878157 1.73878157 -2.459006393 1.738781032 -1.738781032 -2.459007154 -2.459009758 -2.459009758 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18316.24720667587 REF_stress="0.0006170019174140315 0.0006170019174140315 0.0006170019174140315 0.0 -0.0 -9.181576151994517e-07" REF_cohesion_energy=-10.509780229771422 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -1.22950515 -1.22950461 -2.45900677 0.00000000 -0.00000000 0.00000000 +2 +Lattice="3.547843409 0.0 -0.0 0.0 3.547843409 -0.0 0.0 -0.0 3.547843409" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5000.423854114296 REF_stress="-0.0003277822686262043 -0.0003277822686262043 -0.0003277822686262043 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.480519391795497 pbc="T T T" +Y 1.77392170 1.77392170 1.77392170 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.850203793 1.850203793 -2.616578029 1.850203221 -1.850203221 -2.616578838 -3.244484555 -3.244485128 2.616578434" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.204715555206 REF_stress="-0.00017169547404229747 -0.00017169547404229747 -0.000180877050194292 0.0 -0.0 9.181576151994517e-06" REF_cohesion_energy=-14.557076400706137 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -2.14582475 -2.14582475 0.00000000 -0.00046897 -0.00046897 0.00000000 +Au -1.09866038 -1.09865981 -2.61657843 0.00046897 0.00046897 -0.00000000 +3 +Lattice="2.799785675 0.0 -0.0 0.0 2.799785675 -0.0 -1.399892837 -1.399892837 6.948530882" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.502986006897 REF_stress="-0.0001671046859663002 -0.0001671046859663002 -0.00014690521843191228 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.838301219167079 pbc="T T T" +Au 1.39989284 1.39989284 6.87040079 -0.00000000 -0.00000000 -0.00060010 +Au 0.00000000 0.00000000 4.71048382 0.00000000 0.00000000 0.00060010 +Se 1.39989284 1.39989284 2.31617687 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.490016814 1.490016814 -2.104781851 1.490016354 -1.490016354 -2.104782503 -4.322228004 -4.322228465 2.104782177" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.102563606006 REF_stress="1.1936048997592873e-05 1.1936048997592873e-05 0.00023963913756705688 -0.0 0.0 0.00019924020249828103" REF_cohesion_energy=-8.295643035406101 pbc="T T T" +Hg -2.88148479 -2.88148479 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.41439108 -1.41439062 -2.10478218 0.00147247 0.00147247 0.00000000 +Au -0.02635051 -0.02635051 0.00000000 -0.00147247 -0.00147247 -0.00000000 +2 +Lattice="-1.371961197 1.371961197 -1.941048735 1.371961622 -1.371961622 -1.941048134 -2.521532883 -2.521532883 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7795.400978829081 REF_stress="6.518919067916107e-05 6.518919067916107e-05 0.00019832204488308156 0.0 -0.0 -3.305367414718026e-05" REF_cohesion_energy=-10.745594786080801 pbc="T T T" +Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.26076623 -1.26076665 -1.94104843 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.089003264 -2.089003264 2.089003264 3.335316541 3.335316541 0.0 -3.335316541 0.0 3.335316541" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.312758147711 REF_stress="4.4071565529573677e-05 4.4071565529573677e-05 4.4071565529573677e-05 7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-15.214474860609698 pbc="T T T" +La 1.80810708 1.52720946 1.80810672 -0.00000000 -0.00000000 0.00000000 +Au 1.74083686 -1.74083686 1.74083649 0.00000026 -0.00000026 0.00000026 +Au 0.62906404 -0.62906404 3.96438021 -0.00000026 0.00000026 -0.00000026 +1 +Lattice="1.619657552 1.619657552 1.619657552 1.619657552 -1.619657552 -1.619657552 -1.619657552 1.619657552 -1.619657552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3738.011696827195 REF_stress="-0.00022494861572386565 -0.00022494861572386565 -0.00022494861572386565 0.0 0.0 -0.0" REF_cohesion_energy=-3.8949261750949518 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +2 +Lattice="3.326882706 0.0 0.0 0.0 3.326882706 0.0 0.0 0.0 3.326882706" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4189.028649897808 REF_stress="4.5907880759972583e-05 4.5907880759972583e-05 4.5907880759972583e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.091941574287375 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 1.66344135 1.66344135 1.66344135 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.317502803 0.0 0.0 0.0 3.317502803 0.0 0.0 0.0 3.317502803" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5393.115009575651 REF_stress="0.00016802284358149967 0.00016802284358149967 0.00016802284358149967 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.476957939051317 pbc="T T T" +Cd 1.65875140 1.65875140 1.65875140 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.245447991 0.0 -0.0 0.0 3.245447991 0.0 -1.622723995 -1.622723995 6.278832791" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.782025279007 REF_stress="-3.305367414718026e-05 -3.305367414718026e-05 -0.00020383099057427826 -0.0 -0.0 0.0" REF_cohesion_energy=-9.89335389930693 pbc="T T T" +In 0.00000000 0.00000000 4.40197659 -0.00000000 0.00000000 -0.02079071 +In 1.62272400 1.62272400 1.87685620 0.00000000 -0.00000000 0.02079071 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.42274261 1.42274261 -2.012091834 1.42274305 -1.42274305 -2.012091212 -2.956136938 -2.956136938 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8228.717221394432 REF_stress="0.00016435021312070184 0.00016435021312070184 0.0001671046859663002 0.0 -0.0 -1.8363152303989035e-06" REF_cohesion_energy=-14.5142200672326 pbc="T T T" +Nb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.47806825 -1.47806869 -2.01209152 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="-1.788849853 1.788849853 -2.529815913 1.788849299 -1.788849299 -2.529816696 -2.529814928 -2.529814928 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6254.772174124073 REF_stress="-0.00015700495219910624 -0.00015700495219910624 -0.00015608679458390678 -0.0 0.0 0.0" REF_cohesion_energy=-7.953293240872881 pbc="T T T" +Bi -1.26490738 -1.26490683 -2.52981559 -0.00000000 0.00000000 -0.00000000 +Au 0.00000036 0.00000036 0.00000072 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="3.520201864 0.0 0.0 0.0 3.520201864 -0.0 0.0 -0.0 3.520201864" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15678.64467955039 REF_stress="0.00011385154428473201 0.00011385154428473201 0.00011385154428473201 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.09395686328935 pbc="T T T" +Er 1.76010093 1.76010093 1.76010093 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.53486975 -1.53486975 1.53486975 3.139790268 3.139790268 -0.0 -3.139790268 -0.0 3.139790268" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.19999973757 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 1.8363152303989035e-06 1.2854206612792324e-05 -1.2854206612792324e-05 1.2854206612792324e-05" REF_cohesion_energy=-15.39277869786929 pbc="T T T" +Mn 1.55822037 1.58157045 1.55822037 0.00000000 0.00000000 0.00000000 +Au -0.02084806 0.02084861 -0.02084806 0.00029542 -0.00029542 0.00029542 +Au -0.00250147 0.00250202 3.13728880 -0.00029542 0.00029542 -0.00029542 +3 +Lattice="1.586876085 -1.586876085 1.586876085 3.390982815 3.390982815 -0.0 -3.390982815 -0.0 3.390982815" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.842360632158 REF_stress="-6.151656021836326e-05 -6.151656021836326e-05 -6.151656021836326e-05 -0.00020933993626547502 0.00020933993626547502 -0.00020933993626547502" REF_cohesion_energy=-12.413669068197123 pbc="T T T" +As 1.65928638 1.73169586 1.65928638 0.00000000 0.00000000 0.00000000 +Au 0.52895878 2.86202346 3.91994160 -0.00000000 0.00000000 -0.00000000 +Au -0.60136883 0.60136826 2.78961398 0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.387253644 1.387253644 -1.961873509 1.387254073 -1.387254073 -1.961872902 -2.779468355 -2.779468355 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6688.499118514277 REF_stress="-0.00020291283295907883 -0.00020291283295907883 -0.00019832204488308156 -0.0 0.0 -3.672630460797807e-06" REF_cohesion_energy=-10.597039581776698 pbc="T T T" +Rh -4.16672090 -1.39221361 -1.96187295 -0.00000000 0.00000000 0.00000000 +Au -1.38973287 -1.38973329 -1.96187265 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.805653494 -1.805653494 1.805653494 4.408822911 4.408822911 -0.0 -4.408822911 -0.0 4.408822911" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.097197064423 REF_stress="0.00018914046873108706 0.00018914046873108706 0.00018914046873108706 0.0002111762514958739 -0.0002111762514958739 0.0002111762514958739" REF_cohesion_energy=-1.1473724793831934 pbc="T T T" +Au 0.00000000 4.40882326 4.40882326 0.00000000 0.00000000 0.00000000 +Kr -0.11830592 0.11830627 4.29051734 0.00872452 -0.00872452 0.00872452 +Kr 1.92395941 2.48486385 1.92395976 -0.00872452 0.00872452 -0.00872452 +3 +Lattice="3.287677174 -3.287677174 3.287677174 2.696623949 2.696623949 -0.0 -2.696623949 0.0 2.696623949" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.918064531981 REF_stress="0.00035165436662139 0.00035165436662139 0.00035165436662139 -0.0002203578276478684 0.0002203578276478684 -0.0002203578276478684" REF_cohesion_energy=-12.492327635881338 pbc="T T T" +Sn 1.40494520 -1.40494520 4.10157038 0.01881739 -0.01881739 0.01881739 +Sn 1.88273115 0.81389280 1.88273238 -0.01881739 0.01881739 -0.01881739 +Au -0.00000041 0.00000041 0.00000082 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.822464047 -0.0 0.0 0.0 3.822464047 -0.0 -1.911232024 -1.911232024 4.600022622" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.815537953502 REF_stress="0.0001101789138239342 0.0001101789138239342 9.640654959594242e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-11.373313989399321 pbc="T T T" +Dy 0.00000000 0.00000000 3.21786431 0.00000000 -0.00000000 -0.01155968 +Dy 1.91123202 1.91123202 1.38215831 -0.00000000 0.00000000 0.01155968 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +3 +Lattice="1.514307879 -1.514307879 1.514307879 2.945303588 2.945303588 -0.0 -2.945303588 -0.0 2.945303588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.430810022148 REF_stress="-0.00022127598526306785 -0.00022127598526306785 -0.00022127598526306785 -9.273391913514463e-05 9.273391913514463e-05 -9.273391913514463e-05" REF_cohesion_energy=-22.031399347248225 pbc="T T T" +Cr -0.22354654 0.22354654 2.72175653 -0.00272460 0.00272460 -0.00272460 +Cr 1.73785477 1.20744882 1.73785424 0.00272460 -0.00272460 0.00272460 +Au 0.00000017 -0.00000017 -0.00000035 -0.00000000 0.00000000 0.00000000 +2 +Lattice="3.578011119 0.0 0.0 0.0 3.578011119 0.0 0.0 0.0 3.578011119" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6254.772175756755 REF_stress="2.7544728455983548e-06 2.7544728455983548e-06 2.7544728455983548e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.9532948735550235 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.78900556 1.78900556 1.78900556 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.573146602 1.573146602 -2.228178711 1.573146114 -1.573146114 -2.2281794 -4.359174299 -4.359174787 2.228179056" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7834.895296332316 REF_stress="0.00017812257734869363 0.00017812257734869363 2.1117625149587388e-05 0.0 -0.0 -0.00014506890320151335" REF_cohesion_energy=-10.41949264901632 pbc="T T T" +Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.80790288 -2.80790288 0.00000000 -0.00044403 -0.00044403 -0.00000000 +Au -1.55127191 -1.55127142 -2.22817906 0.00044403 0.00044403 -0.00000000 +3 +Lattice="2.58658295 -2.58658295 2.58658295 3.234639279 3.234639279 -0.0 -3.234639279 -0.0 3.234639279" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.337719655534 REF_stress="-0.00011936048997592872 -0.00011936048997592872 -0.00011936048997592872 4.590788075997259e-06 -4.590788075997259e-06 4.590788075997259e-06" REF_cohesion_energy=-11.708327019434364 pbc="T T T" +Pb 0.16701728 -0.16701728 0.16701728 0.00174372 -0.00174372 0.00174372 +Pb 0.47915946 -0.47915946 3.71379873 -0.00174372 0.00174372 -0.00174372 +Au 1.94040801 1.29423127 1.94040801 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.576917519 -1.576917519 1.576917519 2.811662374 2.811662374 0.0 -2.811662374 0.0 2.811662374" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12632.36290905289 REF_stress="-6.151656021836326e-05 -6.151656021836326e-05 -6.151656021836326e-05 -4.1317092683975326e-05 4.1317092683975326e-05 -4.1317092683975326e-05" REF_cohesion_energy=-19.85681487319198 pbc="T T T" +Fe -0.14788996 0.14788996 2.66377241 -0.00170618 0.00170618 -0.00170618 +Fe 1.72480748 1.08685489 1.72480748 0.00170618 -0.00170618 0.00170618 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.504118473 0.0 -0.0 0.0 3.504118473 -0.0 -1.752059237 -1.752059237 4.344610203" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8727.618803129752 REF_stress="-6.702550590955998e-05 -6.702550590955998e-05 0.00020658546341987663 0.0 0.0 0.0" REF_cohesion_energy=-15.190794416250355 pbc="T T T" +Sc 1.75205924 1.75205924 1.44820352 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.02701759 -0.00000000 -0.00000000 -0.00672729 +Au 0.00000000 0.00000000 2.86938945 0.00000000 0.00000000 0.00672729 +3 +Lattice="-1.39188094 1.39188094 -1.968406212 1.391880509 -1.391880509 -1.968406821 -4.187186089 -4.18718652 1.968406517" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.953561762752 REF_stress="1.4690521843191228e-05 1.4690521843191228e-05 6.702550590955998e-05 -0.0 0.0 3.764446222317752e-05" REF_cohesion_energy=-12.898702365251665 pbc="T T T" +Pd -1.37093736 -1.37093693 -1.96840596 -0.00760687 -0.00760687 -0.00000000 +Pd -0.02479258 -0.02479258 0.00000056 0.00760687 0.00760687 -0.00000000 +Au -2.79145801 -2.79145801 0.00000056 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.792266634 -1.792266634 1.792266634 3.352377877 3.352377877 -0.0 -3.352377877 -0.0 3.352377877" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.712809029788 REF_stress="-0.00018363152303989033 -0.00018363152303989033 -0.00018363152303989033 -3.672630460797807e-05 3.672630460797807e-05 -3.672630460797807e-05" REF_cohesion_energy=-13.867996393986687 pbc="T T T" +Sm 1.71488157 1.63749557 1.71488157 -0.00000000 -0.00000000 -0.00000000 +Au 1.49355569 -1.49355642 1.49355569 0.00000617 -0.00000617 0.00000617 +Au 0.37609621 -0.37609695 3.72847408 -0.00000617 0.00000617 -0.00000617 +2 +Lattice="3.863505428 0.0 -0.0 0.0 3.863505428 0.0 -0.0 0.0 3.863505428" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5253.581584253701 REF_stress="-4.3153407914374227e-05 -4.3153407914374227e-05 -4.3153407914374227e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.1966500963008 pbc="T T T" +K 1.93175271 1.93175271 1.93175271 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.788744665 -0.0 0.0 0.0 2.788744665 0.0 -1.394372332 -1.394372332 5.816391038" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8125.307206935015 REF_stress="0.00015149600650790954 0.00015149600650790954 0.00011201522905433311 0.0 0.0 -0.0" REF_cohesion_energy=-25.411034347514942 pbc="T T T" +Tc 0.00000000 0.00000000 3.71350333 -0.00000000 -0.00000000 0.00263564 +Tc 1.39437233 1.39437233 2.10288771 0.00000000 0.00000000 -0.00263564 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.853226512 1.853226512 -1.51266465 1.853226512 -1.853226512 -1.51266465 -5.00455859 -5.00455859 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4242.286904823728 REF_stress="-9.365207675034407e-05 -9.365207675034407e-05 -9.457023436554353e-05 -0.0 0.0 -2.1117625149587388e-05" REF_cohesion_energy=-2.253607205158005 pbc="T T T" +Au -2.50228005 -2.50228005 -1.51266465 0.00000000 0.00000000 -0.00000000 +Kr -5.00455934 -5.00455934 0.00000000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.427089461 1.427089461 -2.010748948 1.427089021 -1.427089021 -2.010749573 -4.387397425 -4.387397865 2.010749261" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.020664873213 REF_stress="-0.00016251389789030294 -0.00016251389789030294 0.00023137571903026182 -0.0 0.0 0.00010558812574793694" REF_cohesion_energy=-11.22826542371331 pbc="T T T" +Ag 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -2.93499719 -2.93499719 0.00000000 0.00157069 0.00157069 0.00000000 +Au -1.45240067 -1.45240023 -2.01074926 -0.00157069 -0.00157069 -0.00000000 +3 +Lattice="3.007441931 -3.007441931 3.007441931 2.774346931 2.774346931 0.0 -2.774346931 0.0 2.774346931" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12549.150879647994 REF_stress="0.00018454968065508977 0.00018454968065508977 0.00018454968065508977 1.3772364227991774e-05 -1.3772364227991774e-05 1.3772364227991774e-05" REF_cohesion_energy=-8.795101729392627 pbc="T T T" +Au 5.71307299 -0.16437811 2.93872555 -0.00017226 0.00017226 -0.00017226 +Au 1.14889656 -1.14889554 3.92324298 0.00017226 -0.00017226 0.00017226 +I 1.92726381 0.84708414 1.92726330 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-1.515769647 1.515769647 -2.14546563 1.515769647 -1.515769647 -2.14546563 -4.007219067 -4.007219067 2.14546563" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.74488017132 REF_stress="3.764446222317752e-05 3.764446222317752e-05 -0.00030115569778542016 -0.0 0.0 0.00023229387664546128" REF_cohesion_energy=-10.633901162420443 pbc="T T T" +Ga -1.38587550 -1.38587550 -2.14546431 -0.00928837 -0.00928837 -0.00000000 +Ga -3.95708369 -3.95708369 -2.14546431 0.00928837 0.00928837 0.00000000 +Au -2.67147960 -2.67147960 0.00000132 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.61195029 -0.0 -0.0 -0.0 2.61195029 -0.0 -1.305975145 -1.305975145 11.281419469" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3887.3190051030174 REF_stress="2.7544728455983548e-06 2.7544728455983548e-06 0.00011201522905433311 0.0 0.0 0.0" REF_cohesion_energy=-3.0981934487094804 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +He 0.00000000 0.00000000 7.30895900 -0.00000000 -0.00000000 -0.00107935 +He 1.30597514 1.30597514 3.97246047 0.00000000 0.00000000 0.00107935 +3 +Lattice="1.952639628 -1.952639628 1.952639628 3.019077625 3.019077625 -0.0 -3.019077625 -0.0 3.019077625" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.437066698486 REF_stress="0.00026902018125343936 0.00026902018125343936 0.00026902018125343936 4.3153407914374227e-05 -4.3153407914374227e-05 4.3153407914374227e-05" REF_cohesion_energy=-12.250465029665975 pbc="T T T" +Al 0.48603710 -0.48603710 3.50511609 -0.02129568 0.02129568 -0.02129568 +Al 1.46660162 1.55247601 1.46660298 0.02129568 -0.02129568 0.02129568 +Au -0.00000045 0.00000045 0.00000091 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.348077998 -0.0 0.0 -0.0 3.348077998 -0.0 -0.0 -0.0 3.348077998" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7958.055242043225 REF_stress="0.0001827133654246909 0.0001827133654246909 0.0001827133654246909 -0.0 -0.0 -0.0" REF_cohesion_energy=-4.365092124725379 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.67403900 1.67403900 1.67403900 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.899384274 -0.0 -0.0 -0.0 2.899384274 -0.0 -1.449692137 -1.449692137 5.570943578" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4045.6912601897166 REF_stress="0.00020291283295907883 0.00020291283295907883 0.00011476970189993147 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.260601773716644 pbc="T T T" +Si 0.00000000 0.00000000 3.68917346 -0.00000000 -0.00000000 -0.00282873 +Si 1.44969214 1.44969214 1.88177012 0.00000000 0.00000000 0.00282873 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.619133991 -0.0 -0.0 -0.0 2.619133991 -0.0 -1.309566996 -1.309566996 5.415911355" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12633.004193749946 REF_stress="0.00013129653897352159 0.00013129653897352159 -7.896155490715285e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.498099570248087 pbc="T T T" +Fe 0.00000000 0.00000000 3.39212655 0.00000000 0.00000000 0.00328176 +Fe 1.30956700 1.30956700 2.02378480 -0.00000000 -0.00000000 -0.00328176 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-1.931815946 1.931815946 -2.731999466 1.931815348 -1.931815348 -2.732000311 -2.731999889 -2.731999889 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5253.581583573416 REF_stress="-2.4790255610385195e-05 -2.4790255610385195e-05 -2.4790255610385195e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-5.196649416015134 pbc="T T T" +K 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -1.36600024 -1.36599965 -2.73199989 0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.879589846 0.0 -0.0 0.0 2.879589846 -0.0 -0.0 -0.0 2.879589846" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.0387522137057 REF_stress="-0.0003241096381654065 -0.0003241096381654065 -0.0003241096381654065 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.416386343565591 pbc="T T T" +B 1.43979492 1.43979492 1.43979492 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.678170466 0.0 -0.0 0.0 3.678170466 -0.0 -1.839085233 -1.839085233 4.547675377" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.878804443953 REF_stress="-0.00017353178927269637 -0.00017353178927269637 0.00018546783827028926 0.0 0.0 0.0" REF_cohesion_energy=-13.16944920885362 pbc="T T T" +Gd 1.83908523 1.83908523 1.51589179 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.01764230 -0.00000000 -0.00000000 -0.00392556 +Au 0.00000000 0.00000000 3.04942589 0.00000000 0.00000000 0.00392556 +3 +Lattice="-1.412419304 1.412419304 -1.996191487 1.412419304 -1.412419304 -1.996191487 -4.111898692 -4.111898692 1.996191487" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.611387097428 REF_stress="-0.00028279254548143116 -0.00028279254548143116 -0.0005545671995804689 -0.0 0.0 0.00015333232173830844" REF_cohesion_energy=-27.493202363728415 pbc="T T T" +Re -1.26670722 -1.26670722 -1.99618997 0.00293903 0.00293903 -0.00000000 +Re -0.10392437 -0.10392437 0.00000151 -0.00293903 -0.00293903 0.00000000 +Au -2.74126514 -2.74126514 0.00000151 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.340868788 -0.0 -0.0 0.0 3.340868788 -0.0 -1.670434394 -1.670434394 5.113042627" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.945103465765 REF_stress="-8.447050059834955e-05 -8.447050059834955e-05 -7.620708206155449e-05 0.0 0.0 0.0" REF_cohesion_energy=-15.029093888864736 pbc="T T T" +Pm 0.00000000 0.00000000 3.09897404 0.00000000 0.00000000 0.00021649 +Pm 1.67043439 1.67043439 2.01406859 -0.00000000 -0.00000000 -0.00021649 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-1.42413007 1.42413007 -2.014024676 1.424130511 -1.424130511 -2.014024053 -2.911265031 -2.911265031 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7645.978218501965 REF_stress="-0.00011109707143913366 -0.00011109707143913366 5.968024498796436e-05 -0.0 0.0 -0.000170777316427098" REF_cohesion_energy=-7.302589704564525 pbc="T T T" +Ag -1.42413007 1.42413007 -2.01402411 0.00000000 -0.00000000 -0.00000000 +Au -1.45563230 -1.45563274 -2.01402379 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.289589535 0.0 0.0 0.0 3.289589535 0.0 0.0 0.0 3.289589535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6638.423730042565 REF_stress="0.00020658546341987663 0.00020658546341987663 0.00020658546341987663 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.476981536165113 pbc="T T T" +Ge 1.64479477 1.64479477 1.64479477 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.509993438 0.0 -0.0 -0.0 3.509993438 0.0 -1.754996719 -1.754996719 5.474954522" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.49716955278 REF_stress="-0.005427229663443959 -0.005427229663443959 0.019552166415672322 -0.0 0.0 -0.0" REF_cohesion_energy=-8.141391634178945 pbc="T T T" +Au 1.75499672 1.75499672 5.18580042 -0.00000000 0.00000000 -0.26485731 +Au 0.00000000 0.00000000 3.93912298 0.00000000 -0.00000000 0.26485731 +I 1.75499672 1.75499672 1.82498444 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.645318937 -0.0 0.0 0.0 3.645318937 0.0 -1.822659469 -1.822659469 4.493191428" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.309149346478 REF_stress="-0.00033237305670220154 -0.00033237305670220154 -0.0002791199150206333 -0.0 -0.0 0.0" REF_cohesion_energy=-12.15427398027532 pbc="T T T" +Yb 1.82265947 1.82265947 1.49772974 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.00573466 0.00000000 0.00000000 -0.00184939 +Au 0.00000000 0.00000000 3.00119414 -0.00000000 -0.00000000 0.00184939 +3 +Lattice="4.829740786 -4.829740786 4.829740786 3.383930489 3.383930489 0.0 -3.383930489 0.0 3.383930489" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.103252393974 REF_stress="-4.498972314477313e-05 -4.498972314477313e-05 -4.498972314477313e-05 -0.00022494861572386565 0.00022494861572386565 -0.00022494861572386565" REF_cohesion_energy=-5.935309499834148 pbc="T T T" +Rb 2.57719384 -2.57719384 5.96112181 0.00297142 -0.00297142 0.00297142 +Rb 2.25254862 1.13138187 2.25254611 -0.00297142 0.00297142 -0.00297142 +Au 0.00000084 -0.00000084 -0.00000168 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.689352152 -0.0 -0.0 -0.0 3.689352152 -0.0 -1.844676076 -1.844676076 4.567283405" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.572986463103 REF_stress="-0.00032594595339580535 -0.00032594595339580535 7.345260921595614e-06 0.0 -0.0 -0.0" REF_cohesion_energy=-13.728173827301362 pbc="T T T" +Sm 1.84467608 1.84467608 1.52242742 0.00000000 0.00000000 0.00000000 +Au 1.84467608 1.84467608 4.54783303 -0.00000000 -0.00000000 -0.01478539 +Au 0.00000000 0.00000000 3.06430523 0.00000000 0.00000000 0.01478539 +3 +Lattice="-1.752049795 1.752049795 -2.477774066 1.752049252 -1.752049252 -2.477774833 -3.072099807 -3.072100349 2.47777445" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8727.618803673979 REF_stress="6.427103306396161e-05 6.427103306396161e-05 -7.896155490715285e-05 0.0 -0.0 0.00014047811512551611" REF_cohesion_energy=-15.190794960477433 pbc="T T T" +Sc -3.07210155 -3.07210209 2.47777375 0.00000000 0.00000000 0.00000000 +Au -2.06713778 -2.06713778 -0.00000070 0.00429349 0.00429349 -0.00000000 +Au -1.00496606 -1.00496552 -2.47777515 -0.00429349 -0.00429349 -0.00000000 +3 +Lattice="1.594640325 -1.594640325 1.594640325 3.183890599 3.183890599 0.0 -3.183890599 0.0 3.183890599" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.065012113608 REF_stress="1.8363152303989035e-05 1.8363152303989035e-05 1.8363152303989035e-05 -0.00019832204488308156 0.00019832204488308156 -0.00019832204488308156" REF_cohesion_energy=-12.36242643670812 pbc="T T T" +Pd 1.59284355 1.59104595 1.59284355 -0.00000000 -0.00000000 -0.00000000 +Au 4.77126840 1.59651170 1.58737780 0.00447243 -0.00447243 0.00447243 +Au 0.00905903 -0.00906013 3.19294963 -0.00447243 0.00447243 -0.00447243 +3 +Lattice="3.225050925 -0.0 0.0 -0.0 3.225050925 0.0 -1.612525462 -1.612525462 6.744848107" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8760.831210351715 REF_stress="-4.958051122077039e-05 -4.958051122077039e-05 0.0020640183189683677 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.237511184413961 pbc="T T T" +Sb 0.00000000 0.00000000 4.75725530 -0.00000000 -0.00000000 0.06091792 +Sb 1.61252546 1.61252546 1.98759281 0.00000000 0.00000000 -0.06091792 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +2 +Lattice="3.491966762 -0.0 0.0 -0.0 3.491966762 0.0 -0.0 0.0 3.491966762" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6249.404814100335 REF_stress="0.00014874153366231118 0.00014874153366231118 0.00014874153366231118 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.049579190635086 pbc="T T T" +Sb 1.74598338 1.74598338 1.74598338 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.544776232 -1.544776232 1.544776232 3.218013839 3.218013839 -0.0 -3.218013839 -0.0 3.218013839" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6980.456680211152 REF_stress="-6.702550590955998e-05 -6.702550590955998e-05 -6.702550590955998e-05 8.630681582874845e-05 -8.630681582874845e-05 8.630681582874845e-05" REF_cohesion_energy=-18.31365067585193 pbc="T T T" +Ti -0.11717913 0.11717913 3.10083359 -0.00229548 0.00229548 -0.00229548 +Ti 1.66195611 1.55605773 1.66195499 0.00229548 -0.00229548 0.00229548 +Au 0.00000037 -0.00000037 -0.00000075 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-1.438860207 1.438860207 -2.034809406 1.438860653 -1.438860653 -2.034808776 -2.895388692 -2.895388692 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5666.871579474895 REF_stress="8.5388658213549e-05 8.5388658213549e-05 0.00011752417474552982 0.0 -0.0 -3.1217358916781356e-05" REF_cohesion_energy=-14.345862301694979 pbc="T T T" +Ta 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.44769412 -1.44769457 -2.03480909 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.076675735 2.076675735 -2.937096828 2.076675093 -2.076675093 -2.937097737 -5.838226981 -5.838227624 2.937097283" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226914255837 REF_stress="0.0001101789138239342 0.0001101789138239342 6.151656021836326e-05 0.0 -0.0 3.764446222317752e-05" REF_cohesion_energy=-6.058971361697331 pbc="T T T" +Rb -2.53388432 -2.53388368 -2.93709645 0.00509387 0.00509387 0.00000000 +Rb -5.25041911 -5.25041846 -2.93709645 -0.00509387 -0.00509387 -0.00000000 +Au -3.89215139 -3.89215139 0.00000083 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.59762554 -1.59762554 1.59762554 3.194737489 3.194737489 -0.0 -3.194737489 -0.0 3.194737489" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.547749450168 REF_stress="0.0004021530354573599 0.0004021530354573599 0.0004021530354573599 -3.764446222317752e-05 3.764446222317752e-05 -3.764446222317752e-05" REF_cohesion_energy=-14.434389656067651 pbc="T T T" +Pt 1.59745480 1.59728324 1.59745480 -0.00000000 -0.00000000 -0.00000000 +Au 1.58811811 -1.58811756 1.58811811 0.01270999 -0.01270999 0.01270999 +Au 0.00967955 -0.00967899 3.20441704 -0.01270999 0.01270999 -0.01270999 +2 +Lattice="3.125207576 0.0 0.0 0.0 3.125207576 0.0 0.0 0.0 3.125207576" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6688.3617238833185 REF_stress="-0.0002130125667262728 -0.0002130125667262728 -0.0002130125667262728 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.459644950818074 pbc="T T T" +Rh 1.56260379 1.56260379 1.56260379 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.645011899 -1.645011899 1.645011899 3.03831479 3.03831479 0.0 -3.03831479 -0.0 3.03831479" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8124.710769047594 REF_stress="6.518919067916107e-05 6.518919067916107e-05 6.518919067916107e-05 1.3772364227991774e-05 -1.3772364227991774e-05 1.3772364227991774e-05" REF_cohesion_energy=-24.814596460094435 pbc="T T T" +Tc -0.19026546 0.19026546 2.84805019 -0.00000000 0.00000000 -0.00000000 +Tc 1.83527773 1.20303706 1.83527860 0.00000000 -0.00000000 0.00000000 +Au 0.00000019 -0.00000019 0.00000105 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.022722221 -0.0 -0.0 0.0 3.022722221 0.0 0.0 0.0 3.022722221" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6608.675736347851 REF_stress="-0.0003305367414718026 -0.0003305367414718026 -0.0003305367414718026 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.985285960251531 pbc="T T T" +Mn 1.51136111 1.51136111 1.51136111 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.753795058 1.753795058 -1.424753407 1.753795058 -1.753795058 -1.424753407 -3.553795973 -3.553795973 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6638.359108992388 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 0.00014782337604711171 -0.0 0.0 -0.0001882223111158876" REF_cohesion_energy=-8.412360485988756 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au -1.77689799 -1.77689799 -1.42475341 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.227968346 -0.0 0.0 -0.0 3.227968346 0.0 0.0 0.0 3.227968346" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7645.869834471572 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 -3.029920130158191e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.194205674171826 pbc="T T T" +Ag 1.61398417 1.61398417 1.61398417 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.901454589 -0.0 0.0 -0.0 2.901454589 0.0 -1.450727294 -1.450727294 4.97355815" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.9238440843665 REF_stress="0.00014874153366231118 0.00014874153366231118 4.6826038375172033e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.351330978586702 pbc="T T T" +Be 1.45072729 1.45072729 1.65785243 -0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.24066948 0.00000000 0.00000000 -0.00980799 +Au 0.00000000 0.00000000 3.07503538 -0.00000000 -0.00000000 0.00980799 +3 +Lattice="-1.421948764 1.421948764 -2.011066675 1.421948324 -1.421948324 -2.011067297 -4.299038246 -4.299038686 2.011066986" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.00012211496282152709 -0.00012211496282152709 -0.00013588732704951885 -0.0 0.0 2.2953940379986292e-05" REF_cohesion_energy=-12.578773373358672 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -2.91815426 -2.91815426 0.00000000 0.00082198 0.00082198 -0.00000000 +Au -1.38088443 -1.38088399 -2.01106699 -0.00082198 -0.00082198 -0.00000000 +3 +Lattice="-1.637139767 1.637139767 -2.312005631 1.637139261 -1.637139261 -2.312006347 -4.537342971 -4.537343477 2.312005989" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758094928798 REF_stress="0.0006592371677132063 0.0006592371677132063 0.0010164004800257932 -0.0 0.0 -0.0002717746540990377" REF_cohesion_energy=-12.332358032697812 pbc="T T T" +Sn -1.70187554 -1.70187504 -2.31200534 0.01786120 0.01786120 -0.00000000 +Sn -4.34791548 -4.34791498 -2.31200534 -0.01786120 -0.01786120 0.00000000 +Au -3.02489526 -3.02489526 0.00000065 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.730516711 1.730516711 -2.443867221 1.730516176 -1.730516176 -2.443867978 -4.34758149 -4.347582024 2.4438676" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.887546858934 REF_stress="-0.00015425047935350788 -0.00015425047935350788 0.00022586677333906514 -0.0 0.0 -0.0001772044197334942" REF_cohesion_energy=-8.908159115833769 pbc="T T T" +Tl -3.06853663 -3.06853663 0.00000000 -0.00463596 -0.00463596 0.00000000 +Tl -1.27904294 -1.27904240 -2.44386760 0.00463596 0.00463596 -0.00000000 +Au -4.34758026 -4.34758079 2.44386760 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.896239499 1.896239499 -2.683234621 1.896238912 -1.896238912 -2.683235451 -3.744368748 -3.744369335 2.683235036" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.339584673999 REF_stress="-5.14168264511693e-05 -5.14168264511693e-05 0.0001671046859663002 -0.0 0.0 6.151656021836326e-05" REF_cohesion_energy=-11.467286450399115 pbc="T T T" +Ba -1.89623950 1.89623950 -2.68323386 0.00000000 0.00000000 0.00000000 +Au -2.29007514 -2.29007514 0.00000076 -0.00074253 -0.00074253 0.00000000 +Au -1.45429419 -1.45429361 -2.68323428 0.00074253 0.00074253 -0.00000000 +3 +Lattice="3.276286035 -0.0 0.0 -0.0 3.276286035 0.0 -1.638143018 -1.638143018 4.491226065" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.144924667155 REF_stress="3.397183176237971e-05 3.397183176237971e-05 5.14168264511693e-05 0.0 0.0 -0.0" REF_cohesion_energy=-26.008029917255044 pbc="T T T" +Mo 0.00000000 0.00000000 2.85954860 0.00000000 0.00000000 -0.00013575 +Mo 1.63814302 1.63814302 1.63167746 -0.00000000 -0.00000000 0.00013575 +Au 1.63814302 -1.63814302 4.49122607 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.970288344 0.0 -0.0 0.0 2.970288344 -0.0 -1.485144172 -1.485144172 4.519068165" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.771293959391 REF_stress="-8.722497344394792e-05 -8.722497344394792e-05 -7.804339729195339e-05 0.0 0.0 0.0" REF_cohesion_energy=-22.37188328449156 pbc="T T T" +Cr 0.00000000 0.00000000 2.76951582 -0.00000000 -0.00000000 -0.00217541 +Cr 1.48514417 1.48514417 1.74955235 0.00000000 0.00000000 0.00217541 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.120845284 -0.0 -0.0 -0.0 3.120845284 -0.0 -1.560422642 -1.560422642 4.436794806" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7683.058851289695 REF_stress="0.00010191549528713913 0.00010191549528713913 6.977997875515833e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-21.320763948394415 pbc="T T T" +V 0.00000000 0.00000000 2.79673613 -0.00000000 -0.00000000 -0.00418087 +V 1.56042264 1.56042264 1.64005867 0.00000000 0.00000000 0.00418087 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.94543862 -1.94543862 1.94543862 3.331512487 3.331512487 -0.0 -3.331512487 -0.0 3.331512487" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.08920260397 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 -3.029920130158191e-05 2.0199467534387938e-05 -2.0199467534387938e-05 2.0199467534387938e-05" REF_cohesion_energy=-11.599350307769782 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.13778573 0.13778573 3.19372676 -0.00000077 0.00000077 -0.00000077 +Au 2.08322435 1.24828814 2.08322435 0.00000077 -0.00000077 0.00000077 +3 +Lattice="3.148947002 0.0 -0.0 0.0 3.148947002 -0.0 -1.574473501 -1.574473501 6.16358998" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7834.895278917031 REF_stress="0.00017169547404229747 0.00017169547404229747 1.3772364227991774e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.419475233730736 pbc="T T T" +Te 1.57447350 1.57447350 2.05452937 0.00000000 0.00000000 0.00000000 +Au 1.57447350 1.57447350 6.02479609 0.00000000 0.00000000 0.00024451 +Au 0.00000000 0.00000000 4.24785262 -0.00000000 -0.00000000 -0.00024451 +3 +Lattice="3.323451994 -0.0 -0.0 0.0 3.323451994 -0.0 -1.661725997 -1.661725997 4.371518456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8001.160913049958 REF_stress="0.00018730415350068813 0.00018730415350068813 -0.00013588732704951885 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.89245623739862 pbc="T T T" +Al 1.66172600 1.66172600 1.45717293 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.08691674 -0.00000000 -0.00000000 -0.00598501 +Au 0.00000000 0.00000000 2.82742912 0.00000000 0.00000000 0.00598501 +3 +Lattice="3.015503821 0.0 -0.0 -0.0 3.015503821 -0.0 -1.507751911 -1.507751911 6.544049308" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.103185979457 REF_stress="0.00014782337604711171 0.00014782337604711171 0.0001101789138239342 0.0 -0.0 -0.0" REF_cohesion_energy=-4.839656794556504 pbc="T T T" +Hg 0.00000000 0.00000000 0.08606203 0.00000000 0.00000000 0.00422612 +Hg 0.00000000 0.00000000 4.27663774 -0.00000000 -0.00000000 -0.00422612 +Au 1.50775191 1.50775191 2.18134988 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.213449758 -0.0 -0.0 -0.0 3.213449758 0.0 -0.0 0.0 3.213449758" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4063.448364655357 REF_stress="-0.0001615957402751035 -0.0001615957402751035 -0.0001615957402751035 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.909875754056884 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.60672488 1.60672488 1.60672488 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.493328943 1.493328943 -2.114064211 1.49332848 -1.49332848 -2.114064864 -3.931934907 -3.93193537 2.114064538" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6981.266403510392 REF_stress="2.570841322558465e-05 2.570841322558465e-05 0.00011844233236072926 -0.0 0.0 4.866235360557094e-05" REF_cohesion_energy=-19.123373975091454 pbc="T T T" +Ti -1.29933698 -1.29933651 -2.11406394 0.00007765 0.00007765 0.00000000 +Ti -0.01130830 -0.01130830 0.00000060 -0.00007765 -0.00007765 0.00000000 +Au -2.62129009 -2.62129009 0.00000060 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.860019115 1.860019115 -2.631023448 1.860018539 -1.860018539 -2.631024262 -3.444724186 -3.444724761 2.631023855" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16673.166472445682 REF_stress="-2.4790255610385195e-05 -2.4790255610385195e-05 -8.079787013755175e-05 0.0 -0.0 3.672630460797807e-05" REF_cohesion_energy=28.714903343417973 pbc="T T T" +Ce -1.08485291 -1.08485234 -2.63102311 0.00108912 0.00108912 -0.00000000 +Ce -0.06338814 -0.06338814 0.00000074 -0.00108912 -0.00108912 0.00000000 +Au -2.29648262 -2.29648262 0.00000074 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.726657463 1.726657463 -2.441999089 1.726656929 -1.726656929 -2.441999845 -4.243965032 -4.243965566 2.441999467" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.56115798573 REF_stress="0.0007850247609955312 0.0007850247609955312 0.0007749250272283373 -0.0 0.0 1.744499468878958e-05" REF_cohesion_energy=-15.203075745630485 pbc="T T T" +Lu -1.60714385 -1.60714331 -2.44199878 0.00247494 0.00247494 0.00000000 +Lu -4.05147685 -4.05147632 -2.44199878 -0.00247494 -0.00247494 -0.00000000 +Au -2.82931008 -2.82931008 0.00000069 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="4.332637853 0.0 -0.0 -0.0 4.332637853 -0.0 -2.166318927 -2.166318927 8.64213001" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5449.847593584987 REF_stress="9.089760390474572e-05 9.089760390474572e-05 -0.00039939856261176146 0.0 0.0 0.0" REF_cohesion_energy=-6.055765458327187 pbc="T T T" +Cs 0.00000000 0.00000000 6.68105474 0.00000000 0.00000000 0.28986000 +Cs 2.16631893 2.16631893 1.96107527 -0.00000000 -0.00000000 -0.28986000 +Au 2.16631893 2.16631893 8.64213001 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.853754026 -1.853754026 1.853754026 3.272172209 3.272172209 0.0 -3.272172209 -0.0 3.272172209" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22054.67310974599 REF_stress="-0.0012165588401392734 -0.0012165588401392734 -0.0012165588401392734 -0.0001652683707359013 0.0001652683707359013 -0.0001652683707359013" REF_cohesion_energy=-14.818912647788238 pbc="T T T" +Lu 1.70864218 1.56352970 1.70864218 -0.00000000 -0.00000000 -0.00000000 +Au 1.54479540 1.72737649 4.81696761 -0.00000051 0.00000051 -0.00000051 +Au 0.45407079 -0.45407111 3.72624300 0.00000051 -0.00000051 0.00000051 +2 +Lattice="3.117018068 -0.0 0.0 -0.0 3.117018068 0.0 0.0 0.0 3.117018068" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6301.7898032000385 REF_stress="-0.0001101789138239342 -0.0001101789138239342 -0.0001101789138239342 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.363904700639068 pbc="T T T" +Ru 1.55850903 1.55850903 1.55850903 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.206766919 0.0 0.0 -0.0 3.206766919 0.0 0.0 0.0 3.206766919" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3891.7501509341273 REF_stress="-8.079787013755175e-05 -8.079787013755175e-05 -8.079787013755175e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.976436400077091 pbc="T T T" +Si 1.60338346 1.60338346 1.60338346 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.276190898 0.0 0.0 0.0 3.276190898 0.0 -1.638095449 -1.638095449 4.305335665" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.85753850348 REF_stress="-0.00012119680520632764 -0.00012119680520632764 -0.000294728594479024 -0.0 -0.0 0.0" REF_cohesion_energy=-12.802679105980133 pbc="T T T" +Pd 0.00000000 0.00000000 2.85680210 -0.00000000 -0.00000000 0.00766600 +Pd 1.63809545 1.63809545 1.44853357 0.00000000 0.00000000 -0.00766600 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.751191439 1.751191439 -2.477234449 1.751190897 -1.751190897 -2.477235216 -4.499306859 -4.499307401 2.477234833" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.531727322354 REF_stress="0.002812316775355921 0.002812316775355921 0.000616083759798832 0.0 -0.0 0.0013487735367279945" REF_cohesion_energy=-12.010736208054368 pbc="T T T" +Bi -3.24449964 -3.24449964 0.00000000 0.14228176 0.14228176 -0.00000000 +Bi -1.25480776 -1.25480721 -2.47723483 -0.14228176 -0.14228176 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.548140113 1.548140113 -1.480601963 1.548140113 -1.548140113 -1.480601963 -4.424015034 -4.424015034 1.480601963" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.702649706109 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 -0.00013405101181911995 0.0 0.0 0.00014139627274071558" REF_cohesion_energy=-22.30323903120916 pbc="T T T" +Cr -1.32225402 -1.32225402 -1.48060303 -0.00253151 -0.00253151 0.00000000 +Cr -0.15241713 -0.15241713 -0.00000106 0.00253151 0.00253151 0.00000000 +Au -2.94934309 -2.94934309 -0.00000106 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="3.716149368 -0.0 0.0 -0.0 3.716149368 -0.0 -1.858074684 -1.858074684 4.994676822" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8430.882527861017 REF_stress="0.00021393072434147225 0.00021393072434147225 0.0002607567627166443 0.0 0.0 0.0" REF_cohesion_energy=-11.256707780756187 pbc="T T T" +Sr 1.85807468 1.85807468 1.66489266 0.00000000 0.00000000 0.00000000 +Au 1.85807468 1.85807468 4.79705941 0.00000000 -0.00000000 -0.00539623 +Au 0.00000000 0.00000000 3.52740274 -0.00000000 0.00000000 0.00539623 +2 +Lattice="-1.343920552 1.343920552 -1.900591259 1.343920968 -1.343920968 -1.900590671 -2.987947944 -2.987947944 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5931.135765193103 REF_stress="3.1217358916781356e-05 3.1217358916781356e-05 3.580814699277862e-05 -0.0 0.0 -4.590788075997259e-06" REF_cohesion_energy=-14.129293573303585 pbc="T T T" +Tc 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.49397376 -1.49397418 -1.90059097 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.886146739 1.886146739 -2.667153337 1.886146156 -1.886146156 -2.667154163 -4.195152706 -4.19515329 2.66715375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698346326013 REF_stress="-1.652683707359013e-05 -1.652683707359013e-05 3.2135516531980806e-05 -0.0 0.0 1.8363152303989035e-06" REF_cohesion_energy=-8.939218900793094 pbc="T T T" +Rb -2.30900693 -6.08129982 -0.00000041 0.00000000 0.00000000 0.00000000 +Au -2.22535674 -2.22535674 0.00000000 -0.00032216 -0.00032216 0.00000000 +Au -1.96979731 -1.96979673 -2.66715375 0.00032216 0.00032216 -0.00000000 +3 +Lattice="2.819936315 0.0 -0.0 0.0 2.819936315 0.0 -1.409968157 -1.409968157 9.820461138" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.214916126964 REF_stress="4.2235250299174776e-05 4.2235250299174776e-05 3.305367414718026e-05 0.0 0.0 -0.0" REF_cohesion_energy=-6.255785628874037 pbc="T T T" +Ar 1.40996816 1.40996816 3.27348665 0.00000000 -0.00000000 0.00000000 +Au 1.40996816 1.40996816 9.22104049 0.00000000 -0.00000000 0.00075359 +Au 0.00000000 0.00000000 7.14639395 -0.00000000 0.00000000 -0.00075359 +2 +Lattice="3.52505957 -0.0 0.0 0.0 3.52505957 0.0 -0.0 0.0 3.52505957" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4096.928671625015 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.569638593815398 pbc="T T T" +Te 1.76252979 1.76252979 1.76252979 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="4.15204928 -0.0 0.0 -0.0 4.15204928 0.0 0.0 0.0 4.15204928" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4594.085448678377 REF_stress="5.7843929757565454e-05 5.7843929757565454e-05 5.7843929757565454e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.1311492889972214 pbc="T T T" +Cs 2.07602464 2.07602464 2.07602464 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.503136614 1.503136614 -2.128006823 1.503136148 -1.503136148 -2.128007481 -4.150665755 -4.15066622 2.128007152" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.148966675417 REF_stress="-0.0001689410011966991 -0.0001689410011966991 -7.528892444635504e-05 -0.0 0.0 2.2035782764786838e-05" REF_cohesion_energy=-9.394144386717016 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -2.76640599 -2.76640599 0.00000000 -0.00036613 -0.00036613 -0.00000000 +Au -1.38426023 -1.38425977 -2.12800715 0.00036613 0.00036613 -0.00000000 +3 +Lattice="1.521842028 -1.521842028 1.521842028 3.255553114 3.255553114 -0.0 -3.255553114 0.0 3.255553114" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10064.271000771694 REF_stress="0.0002148488819566717 0.0002148488819566717 0.0002148488819566717 -0.0001671046859663002 0.0001671046859663002 -0.0001671046859663002" REF_cohesion_energy=-18.036752426693056 pbc="T T T" +Re 1.59246549 1.66308789 1.59246522 0.00000000 0.00000000 0.00000000 +Au 1.26820211 -1.26820185 1.26820185 -0.00000000 0.00000000 -0.00000000 +Au 0.18301777 -0.18301751 3.43857062 0.00000000 -0.00000000 0.00000000 +3 +Lattice="3.446583113 -3.446581447 3.446582893 2.308454955 2.30845447 6.74e-07 -2.308454356 7.5e-08 2.308454278" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.348376324996 REF_stress="-0.000170777316427098 -0.000170777316427098 -0.000170777316427098 0.00018546783827028926 -0.00018546783827028926 0.00018546783827028926" REF_cohesion_energy=-9.294897349375788 pbc="T T T" +Au 5.74836182 -1.13144595 3.43990450 -0.03672204 0.03672152 -0.03672204 +Au 1.53492032 -1.53491331 3.84337158 0.03672204 -0.03672127 0.03672178 +Cl 1.91834943 0.39011102 1.91834655 0.00000026 -0.00000026 0.00000026 +3 +Lattice="1.535907481 -1.535907481 1.535907481 3.200893314 3.200893314 -0.0 -3.200893314 -0.0 3.200893314" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.726225780502 REF_stress="0.00021393072434147225 0.00021393072434147225 0.00021393072434147225 -0.00024606624087345305 0.00024606624087345305 -0.00024606624087345305" REF_cohesion_energy=-6.440663975197822 pbc="T T T" +Au 3.30284972 3.09893503 0.10195721 -0.00064972 0.00064972 -0.00064972 +Au -0.14498378 0.14498190 3.05591034 0.00064972 -0.00064972 0.00064972 +He 1.57893297 1.62195847 1.57893378 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.685031664 0.0 0.0 -0.0 3.685031664 -0.0 -1.842515832 -1.842515832 4.559752175" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.392030040095 REF_stress="-0.00021760335480227008 -0.00021760335480227008 -0.00021852151241746952 -0.0 -0.0 0.0" REF_cohesion_energy=-13.415256143694933 pbc="T T T" +Eu 1.84251583 1.84251583 1.51991714 0.00000000 -0.00000000 -0.00000000 +Au 1.84251583 1.84251583 4.53899331 0.00000000 -0.00000000 -0.00095902 +Au 0.00000000 0.00000000 3.06059315 -0.00000000 0.00000000 0.00095902 +3 +Lattice="-1.587868995 1.587868995 -2.251613915 1.587868502 -1.587868502 -2.25161461 -3.99043249 -3.990432982 2.251614262" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.7995542287335 REF_stress="-0.00020474914818947773 -0.00020474914818947773 -5.6925772142366004e-05 -0.0 0.0 0.00017444994688789583" REF_cohesion_energy=-6.640221607633066 pbc="T T T" +Cd -1.38995020 -1.38994970 -2.25161363 0.00225691 0.00225691 -0.00000000 +Cd -3.93062564 -3.93062514 -2.25161363 -0.00225691 -0.00225691 0.00000000 +Au -2.66028767 -2.66028767 0.00000064 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.783744448 1.783744448 -2.52259481 1.783743896 -1.783743896 -2.522595591 -2.5225952 -2.5225952 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4757.823325525613 REF_stress="0.0002341301918758602 0.0002341301918758602 0.0002341301918758602 -0.0 0.0 0.0" REF_cohesion_energy=-7.504468109113077 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.26129788 -1.26129732 -2.52259520 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.677117128 0.0 0.0 0.0 3.677117128 0.0 -1.838558564 -1.838558564 4.537422799" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.239236575577 REF_stress="0.00011293338666953257 0.00011293338666953257 0.00012670575089752432 -0.0 -0.0 0.0" REF_cohesion_energy=-11.803608506976161 pbc="T T T" +Ca 1.83855856 1.83855856 1.51247389 0.00000000 0.00000000 -0.00000000 +Au 1.83855856 1.83855856 4.50199314 0.00000000 0.00000000 -0.00019412 +Au 0.00000000 0.00000000 3.06037745 -0.00000000 -0.00000000 0.00019412 +3 +Lattice="1.57306671 -1.57306671 1.57306671 3.072273785 3.072273785 0.0 -3.072273785 -0.0 3.072273785" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11532.968667641799 REF_stress="0.00021576703957187115 0.00021576703957187115 0.00021576703957187115 0.00014415074558631391 -0.00014415074558631391 0.00014415074558631391" REF_cohesion_energy=-14.196512946698931 pbc="T T T" +Co 1.54844756 1.52382732 1.54844729 -0.00000000 -0.00000000 -0.00000000 +Au 0.05860618 -0.05860509 0.05860590 -0.01452879 0.01452879 -0.01452879 +Au -0.03398485 0.03398594 3.03828867 0.01452879 -0.01452879 0.01452879 +2 +Lattice="3.420043868 0.0 -0.0 0.0 3.420043868 0.0 0.0 -0.0 3.420043868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5702.952017847912 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -1.9281309919188485e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.949296832011896 pbc="T T T" +In 1.71002193 1.71002193 1.71002193 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.556861367 1.556861367 -2.201736187 1.556861848 -1.556861848 -2.201735506 -2.333343178 -2.333343178 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4262.637215259478 REF_stress="-6.427103306396161e-05 -6.427103306396161e-05 -0.00011385154428473201 -0.0 0.0 5.049866883596985e-05" REF_cohesion_energy=-8.485529099018095 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.16667135 -1.16667183 -2.20173585 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.57157897 -1.57157897 1.57157897 3.183562656 3.183562656 0.0 -3.183562656 -0.0 3.183562656" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.144233903091 REF_stress="0.0001083425985935353 0.0001083425985935353 0.0001083425985935353 2.9381043686382456e-05 -2.9381043686382456e-05 2.9381043686382456e-05" REF_cohesion_energy=-17.267826271190643 pbc="T T T" +Pt -0.27747444 0.27747444 2.90608794 -0.00000051 0.00000051 -0.00000051 +Pt 1.84490069 1.33866197 1.84490041 -0.00000026 0.00000026 -0.00000026 +Au -0.00207615 0.00207615 -0.00207643 0.00000077 -0.00000077 0.00000077 +2 +Lattice="-1.77397947 1.77397947 -2.50878432 1.773978921 -1.773978921 -2.508785096 -2.508784542 -2.508784542 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5000.423855746979 REF_stress="-0.00033237305670220154 -0.00033237305670220154 -0.00033237305670220154 -0.0 0.0 9.181576151994517e-07" REF_cohesion_energy=-10.480521024478548 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.25439255 -1.25439200 -2.50878471 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.264044684 -0.0 -0.0 0.0 3.264044684 -0.0 -1.632022342 -1.632022342 4.197898999" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.454904280727 REF_stress="-0.00024055729518225634 -0.00024055729518225634 -0.00025983860510144484 -0.0 0.0 0.0" REF_cohesion_energy=-15.647683241026243 pbc="T T T" +Mn 1.63202234 1.63202234 1.39929999 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.04863056 -0.00000000 -0.00000000 -0.00112152 +Au 0.00000000 0.00000000 2.74996943 0.00000000 0.00000000 0.00112152 +3 +Lattice="4.367402969 -4.367402969 4.367402969 3.320898264 3.320898264 0.0 -3.320898264 -0.0 3.320898264" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.801903766686 REF_stress="-0.0005867027161124496 -0.0005867027161124496 -0.0005867027161124496 0.000380117252692573 -0.000380117252692573 0.000380117252692573" REF_cohesion_energy=-6.148806103986317 pbc="T T T" +K 2.24267936 -2.24267936 5.56357525 0.00182703 -0.00182703 0.00182703 +K 2.12472519 1.19617307 2.12472282 -0.00182703 0.00182703 -0.00182703 +Au 0.00000079 -0.00000079 -0.00000158 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.445537225 0.0 -0.0 0.0 3.445537225 -0.0 -1.722768612 -1.722768612 4.631907285" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.696517210813 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -0.00019648572965268266 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.682890330152986 pbc="T T T" +Mg 0.00000000 0.00000000 3.19807173 -0.00000000 -0.00000000 -0.00070165 +Mg 1.72276861 1.72276861 1.43383556 0.00000000 0.00000000 0.00070165 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.607326435 -2.607326435 2.607326435 2.952901512 2.952901512 0.0 -2.952901512 -0.0 2.952901512" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.78896301753 REF_stress="-4.774419599037149e-05 -4.774419599037149e-05 -4.774419599037149e-05 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-11.85331148223122 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.68960064 -0.68960064 3.64250215 0.00096416 -0.00096416 0.00096416 +Au 1.91772579 1.03517572 1.91772579 -0.00096416 0.00096416 -0.00096416 +3 +Lattice="-1.838058994 1.838058994 -2.599422206 1.838058425 -1.838058425 -2.59942301 -3.218962456 -3.218963025 2.599422608" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.87852947292 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 6.518919067916107e-05 0.0 -0.0 -7.437076683115559e-05" REF_cohesion_energy=-13.169174237820698 pbc="T T T" +Gd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.12814177 -2.12814177 0.00000000 -0.02773218 -0.02773218 -0.00000000 +Au -1.09082126 -1.09082069 -2.59942261 0.02773218 0.02773218 0.00000000 +3 +Lattice="1.993104264 -1.993104264 1.993104264 3.13868606 3.13868606 -0.0 -3.13868606 -0.0 3.13868606" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.985091531507 REF_stress="-0.00029840122493982177 -0.00029840122493982177 -0.00029840122493982177 0.00010007918005674023 -0.00010007918005674023 0.00010007918005674023" REF_cohesion_energy=-12.036689136206405 pbc="T T T" +Tb -0.04960479 0.04960479 3.08908127 -0.00007456 0.00007456 -0.00007456 +Tb 2.04270906 1.09597700 2.04270906 0.00007456 -0.00007456 0.00007456 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.849424038 -1.849424038 1.849424038 2.808916435 2.808916435 -0.0 -2.808916435 -0.0 2.808916435" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.574672368595 REF_stress="-0.00014874153366231118 -0.00014874153366231118 -0.00014874153366231118 -0.00020842177865027553 0.00020842177865027553 -0.00020842177865027553" REF_cohesion_energy=-12.00215926281544 pbc="T T T" +Be 1.55278026 1.25613584 1.55278026 0.00000000 0.00000000 0.00000000 +Au 2.96163998 2.65619255 0.15272354 -0.02473427 0.02473427 -0.02473427 +Au 0.14392054 -0.14392088 2.95283697 0.02473427 -0.02473427 0.02473427 +3 +Lattice="1.68331078 -1.68331078 1.68331078 3.277147274 3.277147274 0.0 -3.277147274 0.0 3.277147274" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.065419386745 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 -3.029920130158191e-05 -5.14168264511693e-05 5.14168264511693e-05 -5.14168264511693e-05" REF_cohesion_energy=-8.25849881614522 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.03801759 -0.03801759 3.31516486 0.00494860 -0.00494860 0.00494860 +Au 1.64529319 1.63185408 1.64529319 -0.00494860 0.00494860 -0.00494860 +3 +Lattice="1.547195792 -1.547195792 1.547195792 3.234865309 3.234865309 0.0 -3.234865309 0.0 3.234865309" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4046.061039358602 REF_stress="0.0002910559640182262 0.0002910559640182262 0.0002910559640182262 4.6826038375172033e-05 -4.6826038375172033e-05 4.6826038375172033e-05" REF_cohesion_energy=-14.630380942602187 pbc="T T T" +Si -1.07828845 1.07828845 2.15657686 0.00000000 -0.00000000 0.00000000 +Si 2.62548424 0.60938107 2.62548424 -0.00000000 0.00000000 -0.00000000 +Au 1.54719579 -1.54719579 1.54719579 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.921203228 0.0 0.0 -0.0 2.921203228 -0.0 -1.460601614 -1.460601614 10.711684701" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4883.684171972669 REF_stress="-0.00027636544217503496 -0.00027636544217503496 2.7544728455983548e-06 -0.0 -0.0 0.0" REF_cohesion_energy=-2.116222932789242 pbc="T T T" +Ar 0.00000000 0.00000000 7.11610354 -0.00000000 0.00000000 0.00586854 +Ar 1.46060161 1.46060161 3.59558116 0.00000000 -0.00000000 -0.00586854 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +3 +Lattice="1.789877017 -1.789877017 1.789877017 3.355399156 3.355399156 -0.0 -3.355399156 0.0 3.355399156" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.404911521773 REF_stress="-7.620708206155449e-05 -7.620708206155449e-05 -7.620708206155449e-05 -2.4790255610385195e-05 2.4790255610385195e-05 -2.4790255610385195e-05" REF_cohesion_energy=-14.271750755173343 pbc="T T T" +Pm 1.71509285 1.64030776 1.71509285 0.00000000 0.00000000 0.00000000 +Au 1.49156495 -1.49156350 1.49156495 0.00000694 -0.00000694 0.00000694 +Au 0.37309861 -0.37309716 3.72849777 -0.00000694 0.00000694 -0.00000694 +2 +Lattice="-1.961275255 1.961275255 -2.773661727 1.961274648 -1.961274648 -2.773662585 -2.773662845 -2.773662845 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9586.088751484254 REF_stress="2.1117625149587388e-05 2.1117625149587388e-05 2.0199467534387938e-05 -0.0 0.0 1.8363152303989035e-06" REF_cohesion_energy=-7.333223912753965 pbc="T T T" +Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.38683173 -1.38683112 -2.77366216 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.675216047 0.0 -0.0 -0.0 2.675216047 0.0 -1.337608023 -1.337608023 5.334023033" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9481.22643022919 REF_stress="-0.0001726136316574969 -0.0001726136316574969 0.00018454968065508977 -0.0 -0.0 0.0" REF_cohesion_energy=-21.96230010608997 pbc="T T T" +Mn 0.00000000 0.00000000 3.28689393 -0.00000000 0.00000000 -0.00432177 +Mn 1.33760802 1.33760802 2.04712911 0.00000000 -0.00000000 0.00432177 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="3.751002256 -0.0 -0.0 -0.0 3.751002256 0.0 -0.0 0.0 3.751002256" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4692.568945492193 REF_stress="6.427103306396161e-05 6.427103306396161e-05 6.427103306396161e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.059896064032728 pbc="T T T" +Sr 1.87550113 1.87550113 1.87550113 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.058457095 0.0 0.0 -0.0 3.058457095 -0.0 -1.529228548 -1.529228548 4.248298271" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.969767058854 REF_stress="0.00022953940379986294 0.00022953940379986294 -1.744499468878958e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.840936286353099 pbc="T T T" +Cu 0.00000000 0.00000000 2.73821534 -0.00000000 0.00000000 0.00069908 +Cu 1.52922855 1.52922855 1.51008293 0.00000000 -0.00000000 -0.00069908 +Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.156382414 2.156382414 -1.32198806 2.156382414 -2.156382414 -1.32198806 -3.383408464 -3.383408464 1.32198806" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3768.5250700139445 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 -7.345260921595614e-06 0.0 -0.0 0.00015425047935350788" REF_cohesion_energy=-9.834512734654254 pbc="T T T" +H -1.41704579 -1.41704579 -1.32198932 -0.00131538 -0.00131538 -0.00000000 +H -3.09416602 -3.09416602 -1.32198932 0.00131538 0.00131538 -0.00000000 +Au -2.25560590 -2.25560590 -0.00000126 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.663033081 1.663033081 -2.348158584 1.663032567 -1.663032567 -2.348159312 -3.091058849 -3.091059363 2.348158948" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8001.16092271 REF_stress="1.1936048997592873e-05 1.1936048997592873e-05 7.437076683115559e-05 0.0 -0.0 -0.00021852151241746952" REF_cohesion_energy=-12.892465897440161 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.12219978 -2.12219978 0.00000000 0.00500337 0.00500337 -0.00000000 +Au -0.96885959 -0.96885907 -2.34815895 -0.00500337 -0.00500337 0.00000000 +2 +Lattice="3.124764319 -0.0 0.0 -0.0 3.124764319 -0.0 0.0 -0.0 3.124764319" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10014.041530287866 REF_stress="-8.722497344394792e-05 -8.722497344394792e-05 -8.722497344394792e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.9563973175663705 pbc="T T T" +Zn 1.56238216 1.56238216 1.56238216 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.875634983 1.875634983 -2.652652106 1.875634403 -1.875634403 -2.652652927 -4.028477037 -4.028477617 2.652652516" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.617804524263 REF_stress="-0.00019832204488308156 -0.00019832204488308156 0.00021393072434147225 -0.0 0.0 -0.00027728359979023443" REF_cohesion_energy=-9.11609971476355 pbc="T T T" +K 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.15682185 -2.15682185 0.00000000 -0.00716849 -0.00716849 0.00000000 +Au -1.87165577 -1.87165519 -2.65265252 0.00716849 0.00716849 -0.00000000 +3 +Lattice="-1.408191083 1.408191083 -1.992281726 1.408190647 -1.408190647 -1.992282342 -4.81453151 -4.814531946 1.992282034" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.223166828262 REF_stress="1.5608679458390678e-05 1.5608679458390678e-05 1.744499468878958e-05 -0.0 0.0 4.6826038375172033e-05" REF_cohesion_energy=-9.554240803661742 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au -3.18324848 -3.18324848 0.00000000 -0.00734847 -0.00734847 -0.00000000 +Au -1.63128346 -1.63128303 -1.99228203 0.00734847 0.00734847 0.00000000 +2 +Lattice="3.53242183 -0.0 0.0 -0.0 3.53242183 -0.0 0.0 -0.0 3.53242183" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14202.64134578307 REF_stress="0.00018546783827028926 0.00018546783827028926 0.00018546783827028926 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.36184847496952 pbc="T T T" +Dy 1.76621092 1.76621092 1.76621092 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.409468601 -0.0 -0.0 -0.0 3.409468601 -0.0 -1.704734301 -1.704734301 4.370385561" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11383.926710631513 REF_stress="-0.00017444994688789583 -0.00017444994688789583 -0.0002736109693294366 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.134311182013334 pbc="T T T" +Ag 1.70473430 1.70473430 1.45679519 0.00000000 0.00000000 0.00000000 +Au 1.70473430 1.70473430 4.37232225 -0.00000000 -0.00000000 -0.00279967 +Au 0.00000000 0.00000000 2.91165369 0.00000000 0.00000000 0.00279967 +3 +Lattice="3.318845657 0.0 0.0 -0.0 3.318845657 0.0 -1.659422829 -1.659422829 6.632301235" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4839.30190242973 REF_stress="-1.652683707359013e-05 -1.652683707359013e-05 -0.00011844233236072926 0.0 -0.0 0.0" REF_cohesion_energy=-6.3963488330500695 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Br 0.00000000 0.00000000 4.89702832 -0.00000000 -0.00000000 0.00032165 +Br 1.65942283 1.65942283 1.73527291 0.00000000 0.00000000 -0.00032165 +2 +Lattice="-1.80524466 1.80524466 -2.552990886 1.805244101 -1.805244101 -2.552991676 -2.552962986 -2.552962986 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10206.087888418691 REF_stress="-3.1217358916781356e-05 -3.1217358916781356e-05 -3.1217358916781356e-05 0.0 -0.0 -9.181576151994517e-07" REF_cohesion_energy=11.911184801907439 pbc="T T T" +Ce 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.27648177 -1.27648121 -2.55299128 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.658240032 -1.658240032 1.658240032 3.176193104 3.176193104 -0.0 -3.176193104 0.0 3.176193104" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.121801690684 REF_stress="0.00010375181051753804 0.00010375181051753804 0.00010375181051753804 -1.4690521843191228e-05 1.4690521843191228e-05 -1.4690521843191228e-05" REF_cohesion_energy=-11.391156208084794 pbc="T T T" +Ga 1.61147847 1.56471605 1.61147847 0.00000000 0.00000000 0.00000000 +Au 0.13833796 -0.13833655 0.13833796 -0.00013035 0.00013035 -0.00013035 +Au -0.09157413 0.09157554 3.08461898 0.00013035 -0.00013035 0.00013035 +3 +Lattice="-1.371456235 1.371456235 -1.939476036 1.371455811 -1.371455811 -1.939476636 -3.539398222 -3.539398647 1.939476336" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.577774026026 REF_stress="0.00028095623025103223 0.00028095623025103223 0.000313091746783013 0.0 -0.0 -3.305367414718026e-05" REF_cohesion_energy=-15.828492528324205 pbc="T T T" +Ni -1.08189571 -1.08189529 -1.93947579 0.00004448 0.00004448 -0.00000000 +Ni -0.09790326 -0.09790326 0.00000055 -0.00004448 -0.00004448 0.00000000 +Au -2.35959860 -2.35959860 0.00000055 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="3.45624438 -0.0 0.0 -0.0 3.45624438 -0.0 0.0 -0.0 3.45624438" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18316.24248944642 REF_stress="-0.012496125142864538 -0.012496125142864538 -0.012496125142864538 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.50506300032066 pbc="T T T" +Lu 1.72812219 1.72812219 1.72812219 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.812776478 0.0 0.0 0.0 2.812776478 -0.0 -1.406388239 -1.406388239 5.729293249" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.139968641939 REF_stress="-0.00016251389789030294 -0.00016251389789030294 0.0002644293931774421 0.0 0.0 -0.0" REF_cohesion_energy=-12.400397277539014 pbc="T T T" +Cu 1.40638824 1.40638824 1.90976460 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.12879333 0.00000000 -0.00000000 -0.00456191 +Au 0.00000000 0.00000000 3.69073588 -0.00000000 0.00000000 0.00456191 +3 +Lattice="1.869742178 -1.869742178 1.869742178 3.35001546 3.35001546 -0.0 -3.35001546 -0.0 3.35001546" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13945.072564331085 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 -2.2035782764786838e-05 9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=7.043279541614538 pbc="T T T" +Ce 1.73991919 1.61009524 1.73991919 0.00000000 0.00000000 0.00000000 +Au 1.55811392 -1.55811494 1.55811392 0.00000617 -0.00000617 0.00000617 +Au 0.44145119 -0.44145222 3.79146665 -0.00000617 0.00000617 -0.00000617 +3 +Lattice="1.615989093 -1.615989093 1.615989093 3.292520326 3.292520326 0.0 -3.292520326 0.0 3.292520326" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.40144121188 REF_stress="9.640654959594242e-05 9.640654959594242e-05 9.640654959594242e-05 -0.00013588732704951885 0.00013588732704951885 -0.00013588732704951885" REF_cohesion_energy=-12.33792205338068 pbc="T T T" +Ge 1.63617046 1.65635098 1.63617046 0.00000000 0.00000000 0.00000000 +Au 0.20420132 -0.20420021 0.20420132 -0.00519363 0.00519363 -0.00519363 +Au -0.22438073 0.22438184 3.06813959 0.00519363 -0.00519363 0.00519363 +3 +Lattice="1.580955907 -1.580955907 1.580955907 3.103141562 3.103141562 0.0 -3.103141562 -0.0 3.103141562" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9139.196430318842 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -0.00012027864759112817 -3.672630460797807e-05 3.672630460797807e-05 -3.672630460797807e-05" REF_cohesion_energy=-25.235200226741654 pbc="T T T" +Os -0.24390223 0.24390223 2.85923934 0.00000026 -0.00000026 0.00000026 +Os 1.82485886 1.27828270 1.82485886 -0.00000026 0.00000026 -0.00000026 +Au -3.10314120 -0.00000037 3.10314193 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.644559635 1.644559635 -2.286360773 1.644559135 -1.644559135 -2.286361492 -4.398701728 -4.398702228 2.286361132" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.781483636412 REF_stress="0.00019464941442228376 0.00019464941442228376 -0.0002928922792486251 0.0 -0.0 -0.00025157518656464977" REF_cohesion_energy=-9.892812256712205 pbc="T T T" +In -1.61455907 -1.61455857 -2.28636049 -0.00218030 -0.00218030 -0.00000000 +In -4.25037740 -4.25037690 -2.28636049 0.00218030 0.00218030 -0.00000000 +Au -2.93246799 -2.93246799 0.00000065 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.203719018 -2.203719018 2.203719018 3.331163439 3.331163439 -0.0 -3.331163439 -0.0 3.331163439" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8431.257685768094 REF_stress="0.00014690521843191228 0.00014690521843191228 0.00014690521843191228 6.610734829436053e-05 -6.610734829436053e-05 6.610734829436053e-05" REF_cohesion_energy=-11.631865687833852 pbc="T T T" +Sr 1.84496081 1.48620147 1.84496081 0.00000000 0.00000000 0.00000000 +Au 1.83643249 -1.83643365 1.83643249 0.00000051 -0.00000051 0.00000051 +Au 0.72604471 -0.72604587 4.05720815 -0.00000051 0.00000051 -0.00000051 +3 +Lattice="-1.918935879 1.918935879 -2.712565422 1.918935285 -1.918935285 -2.712566262 -4.938677068 -4.938677661 2.712565842" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.879639982027 REF_stress="0.00016251389789030294 0.00016251389789030294 0.0003002375401702207 -0.0 0.0 -0.00010558812574793694" REF_cohesion_energy=-8.978311777806994 pbc="T T T" +Sr -2.03721152 -2.03721093 -2.71256507 0.03686499 0.03686499 0.00000000 +Sr -4.54769223 -4.54769163 -2.71256507 -0.03686499 -0.03686499 -0.00000000 +Au -3.29245158 -3.29245158 0.00000077 0.00000000 0.00000000 -0.00000000 +2 +Lattice="-2.606590194 2.606590194 -1.982690271 2.606590194 -2.606590194 -1.982690271 -2.796784858 -2.796784858 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8811.437277952713 REF_stress="-1.744499468878958e-05 -1.744499468878958e-05 9.181576151994517e-06 -0.0 0.0 -2.3872097995185745e-05" REF_cohesion_energy=-5.198270686212709 pbc="T T T" +Au -1.39839201 -1.39839201 -1.98268905 0.00000000 0.00000000 0.00000000 +I 0.00000041 0.00000041 0.00000122 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.759683735 1.759683735 -2.488645908 1.75968319 -1.75968319 -2.488646678 -2.488695361 -2.488695361 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15678.644678053764 REF_stress="-5.6007614527166554e-05 -5.6007614527166554e-05 -3.580814699277862e-05 -0.0 0.0 1.0099733767193969e-05" REF_cohesion_energy=-8.093955366663067 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.24434795 -1.24434741 -2.48864629 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.430500997 1.430500997 -2.021715027 1.430500554 -1.430500554 -2.021715653 -4.166284575 -4.166285018 2.02171534" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.195790024467 REF_stress="-5.7843929757565454e-05 -5.7843929757565454e-05 0.00025800228987104596 -0.0 0.0 -0.00012578759328232489" REF_cohesion_energy=-12.49320434756737 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -2.80654861 -2.80654861 0.00000000 0.00162905 0.00162905 -0.00000000 +Au -1.35973641 -1.35973597 -2.02171534 -0.00162905 -0.00162905 0.00000000 +3 +Lattice="-1.394763418 1.394763418 -1.973764416 1.394762987 -1.394762987 -1.973765026 -4.293253394 -4.293253826 1.973764721" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.51233999531 REF_stress="0.0002148488819566717 0.0002148488819566717 0.00011752417474552982 0.0 -0.0 8.5388658213549e-05" REF_cohesion_energy=-14.493490410708546 pbc="T T T" +Rh 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.90197217 -2.90197217 0.00000000 -0.00466784 -0.00466784 0.00000000 +Au -1.39128166 -1.39128123 -1.97376472 0.00466784 0.00466784 -0.00000000 +3 +Lattice="3.583628388 0.0 -0.0 0.0 3.583628388 0.0 -1.791814194 -1.791814194 4.865485938" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.792422128647 REF_stress="-3.764446222317752e-05 -3.764446222317752e-05 -4.6826038375172033e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-11.856770593347392 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 3.09608024 0.00000000 -0.00000000 0.00200546 +Au 1.79181419 1.79181419 1.76940570 -0.00000000 0.00000000 -0.00200546 +3 +Lattice="-1.508268925 1.508268925 -2.13133468 1.508268459 -1.508268459 -2.13133534 -4.210520112 -4.210520578 2.13133501" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.893591122185 REF_stress="0.00011385154428473201 0.00011385154428473201 0.00023963913756705688 -0.0 0.0 3.029920130158191e-05" REF_cohesion_energy=-13.116864761484976 pbc="T T T" +Ge -1.49234305 -1.49234259 -2.13133441 -0.00053582 -0.00053582 0.00000000 +Ge -4.12168292 -4.12168245 -2.13133441 0.00053582 0.00053582 0.00000000 +Au -2.80701275 -2.80701275 0.00000060 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.653271303 1.653271303 -2.331610614 1.653270792 -1.653270792 -2.331611337 -2.905100633 -2.905101143 2.331610976" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.684580321933 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 2.9381043686382456e-05 0.0 -0.0 -0.0001065062833631364" REF_cohesion_energy=-7.631085033433919 pbc="T T T" +Zn -0.95587978 -0.95587927 -2.33161032 0.00035250 0.00035250 0.00000000 +Zn -0.01248841 -0.01248841 0.00000066 -0.00035250 -0.00035250 0.00000000 +Au -1.93673441 -1.93673441 0.00000066 0.00000000 -0.00000000 0.00000000 +3 +Lattice="3.035603098 -0.0 0.0 0.0 3.035603098 0.0 -1.517801549 -1.517801549 5.662608826" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.744935546485 REF_stress="3.488998937757916e-05 3.488998937757916e-05 0.0002644293931774421 0.0 0.0 0.0" REF_cohesion_energy=-10.633956537585618 pbc="T T T" +Ga 0.00000000 0.00000000 3.84865965 0.00000000 0.00000000 -0.00043889 +Ga 1.51780155 1.51780155 1.81394917 -0.00000000 -0.00000000 0.00043889 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="3.695722129 0.0 -0.0 0.0 3.695722129 -0.0 -1.847861065 -1.847861065 4.573804604" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.244788446384 REF_stress="0.00031125543155261415 0.00031125543155261415 0.00012027864759112817 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.111627679783851 pbc="T T T" +Pm 1.84786106 1.84786106 1.52460141 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.02104736 -0.00000000 -0.00000000 -0.00607629 +Au 0.00000000 0.00000000 3.07025017 0.00000000 0.00000000 0.00607629 +2 +Lattice="-1.440849594 1.440849594 -2.03766429 1.44085004 -1.44085004 -2.03766366 -3.204693521 -3.204693521 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5033.175046339252 REF_stress="-0.00023321203426066072 -0.00023321203426066072 -0.00027636544217503496 0.0 -0.0 4.2235250299174776e-05" REF_cohesion_energy=-5.622890966751584 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.60234654 -1.60234698 -2.03766397 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.65418831 -2.65418831 2.65418831 2.294151456 2.294151456 0.0 -2.294151456 0.0 2.294151456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.780158010845 REF_stress="0.00013864179989511721 0.00013864179989511721 0.00013864179989511721 1.1017891382393419e-05 -1.1017891382393419e-05 1.1017891382393419e-05" REF_cohesion_energy=-12.984362513465385 pbc="T T T" +Au 0.10821074 -0.10821074 0.10821074 -0.00157249 0.00157249 -0.00157249 +Au 0.89653190 -0.89653190 3.19068336 0.00157249 -0.00157249 0.00157249 +N 1.64944705 0.64470441 1.64944705 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.835242413 1.835242413 -2.595420173 1.835241845 -1.835241845 -2.595420976 -3.199897326 -3.199897894 2.595420574" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.17877797533 REF_stress="-3.488998937757916e-05 -3.488998937757916e-05 0.00012395127805192599 0.0 -0.0 -0.00016251389789030294" REF_cohesion_energy=-12.782510015127627 pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.12375396 -2.12375396 0.00000000 0.00250168 0.00250168 -0.00000000 +Au -1.07614393 -1.07614336 -2.59542057 -0.00250168 -0.00250168 0.00000000 +2 +Lattice="-1.543617843 1.543617843 -2.183002603 1.54361832 -1.54361832 -2.183001927 -2.264309112 -2.264309112 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10014.039885359713 REF_stress="0.0001671046859663002 0.0001671046859663002 5.6007614527166554e-05 -0.0 0.0 0.0001101789138239342" REF_cohesion_energy=-5.954752389412533 pbc="T T T" +Zn 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -1.13215432 -1.13215479 -2.18300226 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.429570766 -0.0 0.0 -0.0 3.429570766 -0.0 0.0 -0.0 3.429570766" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5033.058483655325 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -1.3772364227991774e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.506328282825052 pbc="T T T" +Na 1.71478538 1.71478538 1.71478538 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.77141134 1.77141134 -2.505157314 1.771410792 -1.771410792 -2.50515809 -2.505236451 -2.505236451 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12934.317704470293 REF_stress="-9.457023436554353e-05 -9.457023436554353e-05 -9.732470721114188e-05 -0.0 0.0 6.427103306396162e-06" REF_cohesion_energy=-8.725119887294568 pbc="T T T" +Gd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.25261850 -1.25261795 -2.50515770 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.888752271 1.888752271 -2.670565997 1.888751686 -1.888751686 -2.670566824 -3.375451292 -3.375451876 2.670566411" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-26087.73602900511 REF_stress="0.00014047811512551611 0.00014047811512551611 -2.0199467534387938e-05 0.0 -0.0 4.498972314477313e-05" REF_cohesion_energy=-10.98506470501161 pbc="T T T" +Ho -1.22235946 -1.22235887 -2.67056566 -0.00355429 -0.00355429 -0.00000000 +Ho -3.27824250 -3.27824191 -2.67056566 0.00355429 0.00355429 0.00000000 +Au -2.25030069 -2.25030069 0.00000076 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.125137751 0.0 -0.0 -0.0 3.125137751 -0.0 0.0 -0.0 3.125137751" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.1438282333265 REF_stress="-0.00023872097995185744 -0.00023872097995185744 -0.00023872097995185744 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.216399236626785 pbc="T T T" +V 1.56256888 1.56256888 1.56256888 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.523590747 -0.0 -0.0 -0.0 3.523590747 -0.0 -1.761795374 -1.761795374 4.328816203" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9012.139465996612 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 2.0199467534387938e-05 0.0 0.0 0.0" REF_cohesion_energy=-17.37603046381082 pbc="T T T" +Hf 1.76179537 1.76179537 1.44293815 0.00000000 0.00000000 0.00000000 +Au 1.76179537 1.76179537 4.31869103 0.00000000 0.00000000 0.00021597 +Au 0.00000000 0.00000000 2.89600147 -0.00000000 -0.00000000 -0.00021597 +2 +Lattice="3.537169949 -0.0 0.0 -0.0 3.537169949 -0.0 0.0 -0.0 3.537169949" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13543.559592780439 REF_stress="0.0001101789138239342 0.0001101789138239342 0.0001101789138239342 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.527006256739696 pbc="T T T" +Tb 1.76858497 1.76858497 1.76858497 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="4.089264557 -4.089264557 4.089264557 3.157363121 3.157363121 -0.0 -3.157363121 0.0 3.157363121" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.832955315525 REF_stress="9.732470721114188e-05 9.732470721114188e-05 9.732470721114188e-05 1.1936048997592873e-05 -1.1936048997592873e-05 1.1936048997592873e-05" REF_cohesion_energy=-8.931627111305716 pbc="T T T" +Sr 2.07394783 -2.07394783 5.23131302 -0.01980109 0.01980109 -0.01980109 +Sr 2.01531535 1.14204777 2.01531742 0.01980109 -0.01980109 0.01980109 +Au -0.00000069 0.00000069 0.00000138 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.131851422 -0.0 -0.0 -0.0 3.131851422 -0.0 -1.565925711 -1.565925711 5.387979265" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.218569627401 REF_stress="-4.590788075997259e-06 -4.590788075997259e-06 5.2334984066368754e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.223257361481046 pbc="T T T" +P 0.00000000 0.00000000 2.32996561 -0.00000000 -0.00000000 -0.00081324 +P 1.56592571 1.56592571 3.05801365 0.00000000 0.00000000 0.00081324 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.699723589 0.0 -0.0 -0.0 3.699723589 0.0 -1.849861795 -1.849861795 4.307130345" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.531303374879 REF_stress="-0.00011568785951513091 -0.00011568785951513091 0.00026718386602304044 0.0 0.0 -0.0" REF_cohesion_energy=-12.059297813078956 pbc="T T T" +Sb 1.84986179 1.84986179 1.43571027 0.00000000 -0.00000000 0.00000000 +Au 1.84986179 1.84986179 4.29209773 -0.00000000 0.00000000 -0.00063583 +Au 0.00000000 0.00000000 2.88645316 0.00000000 -0.00000000 0.00063583 +3 +Lattice="1.549730232 -1.549730232 1.549730232 3.107241059 3.107241059 0.0 -3.107241059 0.0 3.107241059" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.23801226271 REF_stress="-0.00022494861572386565 -0.00022494861572386565 -0.00022494861572386565 7.896155490715285e-05 -7.896155490715285e-05 7.896155490715285e-05" REF_cohesion_energy=-14.809809194708578 pbc="T T T" +Fe 1.55232449 1.55491766 1.55232421 0.00000000 0.00000000 0.00000000 +Au 3.13377797 3.08070524 0.02653663 0.00033836 -0.00033836 0.00033836 +Au -0.02912899 0.02913008 3.07811179 -0.00033836 0.00033836 -0.00033836 +3 +Lattice="1.577992997 -1.577992997 1.577992997 3.4523088 3.4523088 -0.0 -3.4523088 0.0 3.4523088" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.7830359527 REF_stress="-1.2854206612792324e-05 -1.2854206612792324e-05 -1.2854206612792324e-05 0.00013864179989511721 -0.00013864179989511721 0.00013864179989511721" REF_cohesion_energy=-13.275964781079892 pbc="T T T" +As -1.15076987 1.15076987 2.30153947 0.00000000 -0.00000000 0.00000000 +As 2.72876232 0.72354648 2.72876287 -0.00000000 0.00000000 -0.00000000 +Au -0.00000027 3.45230907 3.45230907 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.451609731 1.451609731 -2.051560031 1.451609282 -1.451609282 -2.051560666 -4.269856658 -4.269857107 2.051560348" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9405.111003883781 REF_stress="4.774419599037149e-05 4.774419599037149e-05 8.997944628954627e-05 -0.0 0.0 4.498972314477313e-05" REF_cohesion_energy=-18.468516058481327 pbc="T T T" +Ta 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au -2.88571971 -2.88571971 0.00000000 -0.00013318 -0.00013318 0.00000000 +Au -1.38413739 -1.38413694 -2.05156035 0.00013318 0.00013318 -0.00000000 +2 +Lattice="-2.121836681 2.121836681 -1.585999302 2.121836681 -2.121836681 -1.585999302 -2.909364918 -2.909364918 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4189.39808252972 REF_stress="9.089760390474572e-05 9.089760390474572e-05 0.0001065062833631364 0.0 -0.0 4.0398935068775876e-05" REF_cohesion_energy=-5.461374206200162 pbc="T T T" +Au -1.45468170 -1.45468170 -1.58600077 0.00000000 0.00000000 0.00000000 +Cl 2.12183744 -2.12183592 -1.58600077 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.52955354 0.0 -0.0 -0.0 3.52955354 -0.0 -0.0 -0.0 3.52955354" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5706.773616163197 REF_stress="4.2235250299174776e-05 4.2235250299174776e-05 4.2235250299174776e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.2255369655968025 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.76477677 1.76477677 1.76477677 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.384980824 -2.384980824 2.384980824 3.379443695 3.379443695 -0.0 -3.379443695 -0.0 3.379443695" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.847520664705 REF_stress="3.764446222317752e-05 3.764446222317752e-05 3.764446222317752e-05 1.4690521843191228e-05 -1.4690521843191228e-05 1.4690521843191228e-05" REF_cohesion_energy=-11.97522244110587 pbc="T T T" +Ba 1.92147594 1.45796940 1.92147594 -0.00000000 -0.00000000 -0.00000000 +Au -1.39195853 -1.98748353 5.36692887 -0.00000000 0.00000000 -0.00000000 +Au 0.86100383 -0.86100219 4.24044753 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.659077802 0.0 -0.0 0.0 2.659077802 0.0 -1.329538901 -1.329538901 4.101802002" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3766.938895318744 REF_stress="-0.0001065062833631364 -0.0001065062833631364 -2.7544728455983548e-06 -0.0 -0.0 0.0" REF_cohesion_energy=-8.248338039453756 pbc="T T T" +H 0.00000000 0.00000000 3.05039755 0.00000000 -0.00000000 0.00048157 +H 1.32953890 1.32953890 1.05140446 -0.00000000 0.00000000 -0.00048157 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="-1.696386202 1.696386202 -1.384988138 1.696386202 -1.696386202 -1.384988138 -3.416120856 -3.416120856 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6602.694152804085 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -3.764446222317752e-05 0.0 -0.0 -0.0002166851971870706" REF_cohesion_energy=-10.697563662085486 pbc="T T T" +Pt -5.11250650 -1.71973632 -1.38498869 0.00000000 0.00000000 0.00000000 +Au -1.70805987 -1.70806209 -1.38498869 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.365751337 2.365751337 -1.585801953 2.365751337 -2.365751337 -1.585801953 -3.767660145 -3.767660145 1.585801953" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4118.911471891874 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 7.069813637035779e-05 -0.0 -0.0 -2.4790255610385195e-05" REF_cohesion_energy=-13.916159625953696 pbc="T T T" +P -1.16135970 -1.16135970 -1.58580227 -0.00148661 -0.00148661 0.00000000 +P -0.09452473 -0.09452473 -0.00000031 0.00148661 0.00148661 -0.00000000 +Au -2.51177229 -2.51177229 -0.00000031 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.661717975 1.661717975 -1.35459375 1.661717975 -1.661717975 -1.35459375 -7.543322469 -7.543322469 1.35459375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5389.352405268472 REF_stress="0.00022770308856946402 0.00022770308856946402 -0.00016435021312070184 0.0 -0.0 -0.0002506570289494503" REF_cohesion_energy=-3.4183964933718016 pbc="T T T" +Au -5.02888220 -5.02888220 0.00000000 0.00000000 0.00000000 0.00000000 +Ne -2.37116782 -2.37116782 -1.35459375 0.00100890 0.00100890 -0.00000000 +Ne -0.14327410 -0.14327410 0.00000000 -0.00100890 -0.00100890 0.00000000 +3 +Lattice="1.873469354 -1.873469354 1.873469354 3.306659741 3.306659741 -0.0 -3.306659741 0.0 3.306659741" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.174277449176 REF_stress="0.0002148488819566717 0.0002148488819566717 0.0002148488819566717 0.00022586677333906514 -0.00022586677333906514 0.00022586677333906514" REF_cohesion_energy=-12.506784109973523 pbc="T T T" +Er 1.72671048 1.57995063 1.72671048 0.00000000 0.00000000 0.00000000 +Au 1.56122541 -1.56122405 1.56122541 0.00000103 -0.00000103 0.00000103 +Au 0.45900515 -0.45900379 3.76566489 -0.00000103 0.00000103 -0.00000103 +2 +Lattice="3.263524288 -0.0 0.0 -0.0 3.263524288 -0.0 0.0 -0.0 3.263524288" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5666.3720635026975 REF_stress="-9.181576151994517e-06 -9.181576151994517e-06 -9.181576151994517e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.846346329497464 pbc="T T T" +Ta 1.63176214 1.63176214 1.63176214 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.793901794 -2.793901794 2.793901794 3.255048282 3.255048282 -0.0 -3.255048282 -0.0 3.255048282" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.78917996621 REF_stress="-0.00011936048997592872 -0.00011936048997592872 -0.00011936048997592872 -4.5907880759972583e-05 4.5907880759972583e-05 -4.5907880759972583e-05" REF_cohesion_energy=-9.030052540990255 pbc="T T T" +Rb 2.01631717 1.23873159 2.01631717 0.00000000 0.00000000 0.00000000 +Au 2.32825204 -2.32825156 2.32825204 -0.00000051 0.00000051 -0.00000051 +Au 1.24323582 -1.24323534 4.49828410 0.00000051 -0.00000051 0.00000051 +3 +Lattice="1.687324442 -1.687324442 1.687324442 3.42486747 3.42486747 -0.0 -3.42486747 -0.0 3.42486747" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6435.860267559657 REF_stress="0.00020474914818947773 0.00020474914818947773 0.00020474914818947773 0.00021852151241746952 -0.00021852151241746952 0.00021852151241746952" REF_cohesion_energy=-19.546078850356025 pbc="T T T" +Zr 0.04816817 -0.04816817 3.47303624 0.00318585 -0.00318585 0.00318585 +Zr 1.63915587 1.78571160 1.63915648 -0.00318585 0.00318585 -0.00318585 +Au -0.00000020 0.00000020 0.00000040 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.36808821 -0.0 0.0 0.0 3.36808821 -0.0 -1.684044105 -1.684044105 4.286349417" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.159269490123 REF_stress="0.0002075036210350761 0.0002075036210350761 -0.0001597594250447046 0.0 -0.0 -0.0" REF_cohesion_energy=-12.456683813223208 pbc="T T T" +Pd 1.68404411 1.68404411 1.42878336 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.01020593 -0.00000000 0.00000000 0.00219726 +Au 0.00000000 0.00000000 2.84736079 0.00000000 -0.00000000 -0.00219726 +3 +Lattice="3.948975418 -0.0 0.0 -0.0 3.948975418 0.0 -1.974487709 -1.974487709 2.616866634" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4226.5106754959725 REF_stress="1.744499468878958e-05 1.744499468878958e-05 -6.427103306396161e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-18.45244427641228 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.00000000 0.00000000 1.98383326 -0.00000000 -0.00000000 0.00236953 +C 1.97448771 1.97448771 0.63303338 0.00000000 0.00000000 -0.00236953 +3 +Lattice="1.545619913 -1.545619913 1.545619913 3.225846748 3.225846748 -0.0 -3.225846748 0.0 3.225846748" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.27761030997 REF_stress="5.32531416815682e-05 5.32531416815682e-05 5.32531416815682e-05 0.00023045756141506238 -0.00023045756141506238 0.00023045756141506238" REF_cohesion_energy=-16.058857365069343 pbc="T T T" +Ir 1.59048934 1.63535768 1.59048906 0.00000000 0.00000000 0.00000000 +Au 1.50004304 -1.50004277 1.50004277 -0.00362886 0.00362886 -0.00362886 +Au 0.00070880 -0.00070853 3.22655528 0.00362886 -0.00362886 0.00362886 +3 +Lattice="3.981671511 0.0 0.0 0.0 3.981671511 -0.0 -1.990835755 -1.990835755 7.735901645" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.99120628928 REF_stress="0.00017812257734869363 0.00017812257734869363 -0.0002717746540990377 -0.0 0.0 0.0" REF_cohesion_energy=-6.338108626579924 pbc="T T T" +K 0.00000000 0.00000000 5.89008151 0.00000000 -0.00000000 -0.00360829 +K 1.99083576 1.99083576 1.84582013 -0.00000000 0.00000000 0.00360829 +Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.885210939 -1.885210939 1.885210939 3.299490298 3.299490298 -0.0 -3.299490298 0.0 3.299490298" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-20238.180228019442 REF_stress="0.0003305367414718026 0.0003305367414718026 0.0003305367414718026 -1.652683707359013e-05 1.652683707359013e-05 -1.652683707359013e-05" REF_cohesion_energy=-12.37613204524314 pbc="T T T" +Tm 1.72823442 1.57125724 1.72823442 -0.00000000 -0.00000000 -0.00000000 +Au 1.57101111 -1.57100975 1.57101111 -0.00000283 0.00000283 -0.00000283 +Au 0.47117837 -0.47117700 3.77066866 0.00000283 -0.00000283 0.00000283 +3 +Lattice="1.510902513 -1.510902513 1.510902513 2.895796541 2.895796541 0.0 -2.895796541 0.0 2.895796541" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.42595736162 REF_stress="4.958051122077039e-05 4.958051122077039e-05 4.958051122077039e-05 1.3772364227991774e-05 -1.3772364227991774e-05 1.3772364227991774e-05" REF_cohesion_energy=-15.676675863918717 pbc="T T T" +Ni -0.20981411 0.20981411 2.68598322 -0.00000000 0.00000000 -0.00000000 +Ni 1.72071697 1.17507958 1.72071775 0.00000000 -0.00000000 0.00000000 +Au 0.00000017 -0.00000017 0.00000096 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.323178177 -0.0 -0.0 -0.0 3.323178177 0.0 0.0 0.0 3.323178177" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4561.396535147674 REF_stress="0.0001009973376719397 0.0001009973376719397 0.0001009973376719397 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.3711454340736964 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ne 1.66158909 1.66158909 1.66158909 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.214613394 -0.0 -0.0 -0.0 3.214613394 -0.0 0.0 -0.0 3.214613394" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5359.77983057619 REF_stress="6.151656021836326e-05 6.151656021836326e-05 6.151656021836326e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.649930482490163 pbc="T T T" +Ti 1.60730670 1.60730670 1.60730670 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.856098265 1.856098265 -2.626894332 1.856097691 -1.856097691 -2.626895144 -3.534674519 -3.534675094 2.626894738" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8430.882524867764 REF_stress="3.764446222317752e-05 3.764446222317752e-05 -1.3772364227991774e-05 -0.0 0.0 0.000237802822336658" REF_cohesion_energy=-11.256704787503622 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au -2.21620221 -2.21620221 0.00000000 0.00400835 0.00400835 0.00000000 +Au -1.31847288 -1.31847231 -2.62689474 -0.00400835 -0.00400835 -0.00000000 +3 +Lattice="1.651759233 -1.651759233 1.651759233 3.287981134 3.287981134 0.0 -3.287981134 0.0 3.287981134" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.104368441773 REF_stress="-0.0001597594250447046 -0.0001597594250447046 -0.0001597594250447046 -6.610734829436053e-05 6.610734829436053e-05 -6.610734829436053e-05" REF_cohesion_energy=-9.349546153072879 pbc="T T T" +Cd 1.64658050 1.64140092 1.64658050 0.00000000 0.00000000 0.00000000 +Au 1.56118393 -1.56118364 1.56118393 0.01937403 -0.01937403 0.01937403 +Au 0.09575518 -0.09575489 3.38373632 -0.01937403 0.01937403 -0.01937403 +3 +Lattice="-4.089682023 4.089682023 -1.975509553 4.089682023 -4.089682023 -1.975509553 -4.909608813 -4.909608813 1.975509553" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13885.643267553633 REF_stress="0.0031456079896733215 0.0031456079896733215 -1.2854206612792324e-05 -0.0 -0.0 0.0028472067647335" REF_cohesion_energy=-7.282023672732976 pbc="T T T" +Au -3.27307423 -3.27307423 0.00000000 -0.00000000 -0.00000000 -0.00000000 +I -1.94492174 -1.94492174 -1.97550955 -0.02476538 -0.02476538 0.00000000 +I -4.60122672 -4.60122672 -1.97550955 0.02476538 0.02476538 -0.00000000 +3 +Lattice="3.814706062 -3.814706062 3.814706062 2.943011958 2.943011958 -0.0 -2.943011958 0.0 2.943011958" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.025599919654 REF_stress="-0.00011844233236072926 -0.00011844233236072926 -0.00011844233236072926 -0.000313091746783013 0.000313091746783013 -0.000313091746783013" REF_cohesion_energy=-9.504655738754082 pbc="T T T" +Ca 1.88626525 -1.88626525 4.82927971 0.00644087 -0.00644087 0.00644087 +Ca 1.92843915 1.01457281 1.92844164 -0.00644087 0.00644087 -0.00644087 +Au -0.00000083 0.00000083 0.00000167 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-1.75698475 1.75698475 -2.484795295 1.756984206 -1.756984206 -2.484796064 -2.484795236 -2.484795236 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16499.672799507203 REF_stress="0.00019924020249828103 0.00019924020249828103 0.00020658546341987663 -0.0 0.0 9.181576151994517e-06" REF_cohesion_energy=-7.985474185104977 pbc="T T T" +Tm 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -1.24239789 -1.24239735 -2.48479568 -0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.766067455 1.766067455 -2.497561287 1.766066908 -1.766066908 -2.49756206 -2.497510086 -2.497510086 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14202.641347959981 REF_stress="5.6007614527166554e-05 5.6007614527166554e-05 5.6007614527166554e-05 0.0 -0.0 -6.427103306396162e-06" REF_cohesion_energy=-8.361850651881468 pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -1.24875532 -1.24875477 -2.49756167 0.00000000 -0.00000000 0.00000000 +2 +Lattice="4.018932342 -0.0 0.0 -0.0 4.018932342 -0.0 0.0 -0.0 4.018932342" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4403.695821095751 REF_stress="-0.0001772044197334942 -0.0001772044197334942 -0.0001772044197334942 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.053464322631044 pbc="T T T" +Rb 2.00946617 2.00946617 2.00946617 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.645382148 1.645382148 -1.379699579 1.645382148 -1.645382148 -1.379699579 -3.383266496 -3.383266496 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6301.795897325512 REF_stress="0.0002433117680278547 0.0002433117680278547 2.7544728455983548e-06 0.0 -0.0 0.00025249334417984924" REF_cohesion_energy=-12.36999882611235 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.69163325 -1.69163325 -1.37969958 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.717342665 -0.0 -0.0 0.0 3.717342665 0.0 -0.0 0.0 3.717342665" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9884.41597568549 REF_stress="6.518919067916107e-05 6.518919067916107e-05 6.518919067916107e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.434463050489285 pbc="T T T" +La 1.85867133 1.85867133 1.85867133 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.627253684 1.627253684 -2.301283447 1.62725318 -1.62725318 -2.301284159 -2.301283285 -2.301283285 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4184.407983853033 REF_stress="0.0001028336529023386 0.0001028336529023386 0.0001028336529023386 0.0 -0.0 0.0" REF_cohesion_energy=-6.842785086652839 pbc="T T T" +Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.15064189 -1.15064139 -2.30128380 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.513716371 -1.513716371 1.513716371 3.26476999 3.26476999 -0.0 -3.26476999 -0.0 3.26476999" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10175.400808097671 REF_stress="0.00020842177865027553 0.00020842177865027553 0.00020842177865027553 -1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-17.245037073469575 pbc="T T T" +Os 1.59282870 1.67194051 1.59282870 -0.00000000 -0.00000000 -0.00000000 +Au 1.26143024 -1.26143102 1.26143024 0.00000000 -0.00000000 0.00000000 +Au 0.17317354 -0.17317433 3.43794354 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.578971625 1.578971625 -1.719440523 1.578971249 -1.578971249 -1.719441214 -4.970934175 -4.970934551 1.719440868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.535385241097 REF_stress="-0.00015884126742950514 -0.00015884126742950514 -8.447050059834955e-05 -0.0 0.0 4.1317092683975326e-05" REF_cohesion_energy=-10.870700453367135 pbc="T T T" +Au -3.27164426 -3.27164426 -0.00000000 0.00076850 0.00076850 -0.00000000 +Au -1.69929029 -1.69928992 -1.71944087 -0.00076850 -0.00076850 0.00000000 +Se 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.236812275 0.0 -0.0 0.0 3.236812275 0.0 -0.0 0.0 3.236812275" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7479.931717507248 REF_stress="8.263418536795066e-06 8.263418536795066e-06 8.263418536795066e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.317842676748114 pbc="T T T" +Ga 1.61840614 1.61840614 1.61840614 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.187702097 0.0 0.0 0.0 3.187702097 0.0 -1.593851048 -1.593851048 4.532077568" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.568128782441 REF_stress="-0.00010375181051753804 -0.00010375181051753804 -0.000180877050194292 0.0 0.0 0.0" REF_cohesion_energy=-10.742092338130533 pbc="T T T" +Li 1.59385105 1.59385105 1.51069231 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.10853488 -0.00000000 -0.00000000 0.00103615 +Au 0.00000000 0.00000000 2.91284973 0.00000000 0.00000000 -0.00103615 +3 +Lattice="2.741833428 0.0 0.0 0.0 2.741833428 0.0 -1.370916714 -1.370916714 6.312537851" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9669.095783248516 REF_stress="-7.069813637035779e-05 -7.069813637035779e-05 0.0001083425985935353 -0.0 -0.0 0.0" REF_cohesion_energy=-17.972540976616074 pbc="T T T" +Tc 1.37091671 1.37091671 2.10417892 0.00000000 0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.07623817 -0.00000000 -0.00000000 0.00702117 +Au 0.00000000 0.00000000 4.13211968 0.00000000 0.00000000 -0.00702117 +2 +Lattice="-1.505711776 1.505711776 -2.129398617 1.505712242 -1.505712242 -2.129397958 -2.918636894 -2.918636894 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7958.072843998992 REF_stress="0.00018179520780949143 0.00018179520780949143 0.00014782337604711171 -0.0 0.0 3.397183176237971e-05" REF_cohesion_energy=-4.382694080492001 pbc="T T T" +Hg -1.45931887 -1.45931933 -2.12939769 -0.00000000 0.00000000 0.00000000 +Au -0.00000065 -0.00000065 0.00000060 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.867035426 1.867035426 -1.593514354 1.867035426 -1.867035426 -1.593514354 -3.617005016 -3.617005016 1.593514354" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8033.334597122737 REF_stress="0.0001634320555055024 0.0001634320555055024 0.00023596650710625908 0.0 0.0 4.866235360557094e-05" REF_cohesion_energy=-12.141660082066664 pbc="T T T" +Au -2.52994118 -2.52994118 0.00000000 0.00351316 0.00351316 -0.00000000 +Au -1.08706384 -1.08706384 -1.59351435 -0.00351316 -0.00351316 0.00000000 +O 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.439435995 -0.0 -0.0 -0.0 3.439435995 -0.0 -1.719717997 -1.719717997 4.436094375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12718.712488025703 REF_stress="-0.0002928922792486251 -0.0002928922792486251 -0.0001726136316574969 0.0 0.0 0.0" REF_cohesion_energy=-24.423256023404974 pbc="T T T" +Nb 0.00000000 0.00000000 2.95150417 -0.00000000 -0.00000000 -0.00056564 +Nb 1.71971800 1.71971800 1.48459021 0.00000000 0.00000000 0.00056564 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.764881036 1.764881036 -2.495917943 1.76488049 -1.76488049 -2.495918716 -2.495918199 -2.495918199 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5706.773617523766 REF_stress="0.00012211496282152709 0.00012211496282152709 0.00012211496282152709 0.0 -0.0 0.0" REF_cohesion_energy=-6.225538326165406 pbc="T T T" +Tl -1.24795902 -1.24795847 -2.49591762 0.00000000 0.00000000 0.00000000 +Au 0.00000035 0.00000035 0.00000071 0.00000000 -0.00000000 0.00000000 +3 +Lattice="1.577327604 -1.577327604 1.577327604 3.30546322 3.30546322 -0.0 -3.30546322 0.0 3.30546322" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4389.720805104477 REF_stress="9.089760390474572e-05 9.089760390474572e-05 9.089760390474572e-05 -0.00030115569778542016 0.00030115569778542016 -0.00030115569778542016" REF_cohesion_energy=-10.760597953976685 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S -1.10182110 1.10182110 2.20364211 0.00000026 -0.00000026 0.00000026 +S 1.10182110 2.20364211 1.10182110 -0.00000026 0.00000026 -0.00000026 +3 +Lattice="-1.730519695 1.730519695 -1.416916566 1.730519695 -1.730519695 -1.416916566 -7.294341564 -7.294341564 1.416916566" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.458325765236 REF_stress="-2.8462886071183002e-05 -2.8462886071183002e-05 0.00030758280109181635 -0.0 0.0 9.824286482634133e-05" REF_cohesion_energy=-6.499195267145296 pbc="T T T" +Ar 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au -4.56560378 -4.56560378 0.00000000 0.00137168 0.00137168 -0.00000000 +Au -2.72873778 -2.72873778 -1.41691657 -0.00137168 -0.00137168 0.00000000 +3 +Lattice="-1.975719776 1.975719776 -1.614856941 1.975719776 -1.975719776 -1.614856941 -7.763866491 -7.763866491 1.614856941" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.742734900776 REF_stress="0.00014965969127751064 0.00014965969127751064 0.0002993193825550213 0.0 0.0 -0.00010742444097833584" REF_cohesion_energy=-1.792910315735753 pbc="T T T" +Au -5.17591230 -5.17591230 0.00000000 0.00000000 0.00000000 -0.00000000 +Kr -2.71671864 -2.71671864 -1.61485694 0.00194735 0.00194735 -0.00000000 +Kr -7.63510597 -7.63510597 -1.61485694 -0.00194735 -0.00194735 0.00000000 +3 +Lattice="-1.701273514 1.701273514 -2.406103596 1.701272988 -1.701272988 -2.406104341 -3.603342641 -3.603343168 2.406103968" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717509806676 REF_stress="-0.0002910559640182262 -0.0002910559640182262 -0.00024055729518225634 0.0 -0.0 -7.161629398555724e-05" REF_cohesion_energy=-15.772543453975231 pbc="T T T" +Nd -1.00229117 -1.00229065 -2.40610329 0.00292026 0.00292026 -0.00000000 +Nd -3.80216798 -3.80216746 -2.40610329 -0.00292026 -0.00292026 -0.00000000 +Au -2.40222932 -2.40222932 0.00000068 0.00000000 0.00000000 -0.00000000 +2 +Lattice="-1.81891686 1.81891686 -1.401631484 1.81891686 -1.81891686 -1.401631484 -3.522601624 -3.522601624 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3984.718422288793 REF_stress="-0.000170777316427098 -0.000170777316427098 -0.00023963913756705688 0.0 -0.0 -2.66265708407841e-05" REF_cohesion_energy=-8.406501376933193 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.76130081 -1.76130081 -1.40163148 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.83760224 -0.0 0.0 0.0 2.83760224 0.0 -1.41880112 -1.41880112 6.043032859" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.724549158216 REF_stress="-0.0001652683707359013 -0.0001652683707359013 6.977997875515833e-05 0.0 0.0 -0.0" REF_cohesion_energy=-14.61118936411549 pbc="T T T" +Pt 1.41880112 1.41880112 2.01434457 -0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.02925635 -0.00000000 -0.00000000 0.00124107 +Au 0.00000000 0.00000000 3.99943278 0.00000000 0.00000000 -0.00124107 +3 +Lattice="1.524287957 -1.524287957 1.524287957 2.854313659 2.854313659 0.0 -2.854313659 0.0 2.854313659" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.023845935151 REF_stress="-3.764446222317752e-05 -3.764446222317752e-05 -3.764446222317752e-05 5.6925772142366004e-05 -5.6925772142366004e-05 5.6925772142366004e-05" REF_cohesion_energy=-17.829848501251035 pbc="T T T" +Co -0.18929402 0.18929402 2.66502071 0.00000000 -0.00000000 0.00000000 +Co 1.71358179 1.14073187 1.71358287 -0.00000000 0.00000000 -0.00000000 +Au -0.00000009 0.00000009 0.00000098 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.579974475 -1.579974475 1.579974475 3.256384282 3.256384282 0.0 -3.256384282 0.0 3.256384282" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9405.095116245198 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -1.8363152303989035e-06 1.5608679458390678e-05 -1.5608679458390678e-05 1.5608679458390678e-05" REF_cohesion_energy=-18.452628419898247 pbc="T T T" +Ta 1.61212013 1.64426497 1.61212013 0.00000000 0.00000000 0.00000000 +Au 1.31664595 -1.31664513 1.31664595 -0.00000000 0.00000000 -0.00000000 +Au 0.23118451 -0.23118369 3.48756879 0.00000000 -0.00000000 0.00000000 +2 +Lattice="3.172471354 0.0 -0.0 0.0 3.172471354 -0.0 0.0 -0.0 3.172471354" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6602.538776890668 REF_stress="0.0002111762514958739 0.0002111762514958739 0.0002111762514958739 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.542187748667857 pbc="T T T" +Pt 1.58623568 1.58623568 1.58623568 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.680372563 -0.0 -0.0 -0.0 3.680372563 -0.0 -1.840186282 -1.840186282 4.460858182" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.346631611525 REF_stress="9.181576151994517e-07 9.181576151994517e-07 -0.00026259307794704317 0.0 0.0 0.0" REF_cohesion_energy=-15.286526236925056 pbc="T T T" +Y 1.84018628 1.84018628 1.48695260 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.00311413 0.00000000 0.00000000 0.00512472 +Au 0.00000000 0.00000000 2.97079108 -0.00000000 -0.00000000 -0.00512472 +3 +Lattice="-1.932479635 1.932479635 -1.571275572 1.932479635 -1.932479635 -1.571275572 -4.49411682 -4.49411682 1.571275572" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.385230062733 REF_stress="-0.0003250277957806059 -0.0003250277957806059 0.00025616597464064704 -0.0 -0.0 0.0002433117680278547" REF_cohesion_energy=-9.331751087112934 pbc="T T T" +Au -3.00976131 -3.00976131 0.00000000 -0.00412971 -0.00412971 0.00000000 +Au -1.48435551 -1.48435551 -1.57127557 0.00412971 0.00412971 -0.00000000 +Cl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.220474792 -3.220474792 3.220474792 2.534014998 2.534014998 0.0 -2.534014998 -0.0 2.534014998" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.555139612892 REF_stress="0.0002607567627166443 0.0002607567627166443 0.0002607567627166443 -5.7843929757565454e-05 5.7843929757565454e-05 -5.7843929757565454e-05" REF_cohesion_energy=-8.927206836402547 pbc="T T T" +Au 3.18012192 -3.18012192 3.18012192 -0.00383583 0.00383583 -0.00383583 +Au 1.34266552 -1.34266552 3.87668052 0.00383583 -0.00383583 0.00383583 +Br 1.91816382 0.61585118 1.91816382 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.37105292 1.37105292 -1.939493376 1.371052496 -1.371052496 -1.939493976 -4.136431103 -4.136431527 1.939493676" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9639.484420905444 REF_stress="0.00010926075620873476 0.00010926075620873476 -0.0001689410011966991 0.0 -0.0 0.0002341301918758602" REF_cohesion_energy=-17.797033692544574 pbc="T T T" +Rh -1.30370607 -1.30370565 -1.93949313 -0.00238264 -0.00238264 -0.00000000 +Rh -0.07510640 -0.07510640 0.00000055 0.00238264 0.00238264 -0.00000000 +Au -2.75762179 -2.75762179 0.00000055 0.00000000 -0.00000000 0.00000000 +2 +Lattice="3.003422381 -0.0 -0.0 0.0 3.003422381 0.0 -0.0 0.0 3.003422381" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8184.777346503021 REF_stress="0.00027269281171423716 0.00027269281171423716 0.00027269281171423716 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.465914087121746 pbc="T T T" +Fe 1.50171119 1.50171119 1.50171119 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.901769294 1.901769294 -2.689546992 1.901768705 -1.901768705 -2.689547825 -4.29005742 -4.290058009 2.689547409" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.019399724673 REF_stress="-0.0001726136316574969 -0.0001726136316574969 -0.00024790255610385197 -0.0 0.0 8.906128867434682e-05" REF_cohesion_energy=-8.948329683193151 pbc="T T T" +Cs 1.90176871 -1.90176871 -2.68954706 -0.00000000 -0.00000000 0.00000000 +Au -2.24758714 -2.24758714 0.00000076 -0.00163779 -0.00163779 0.00000000 +Au -2.04247087 -2.04247028 -2.68954665 0.00163779 0.00163779 0.00000000 +3 +Lattice="2.724719836 -2.724719836 2.724719836 2.798938011 2.798938011 0.0 -2.798938011 0.0 2.798938011" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.450049128653 REF_stress="8.722497344394792e-05 8.722497344394792e-05 8.722497344394792e-05 -5.7843929757565454e-05 5.7843929757565454e-05 -5.7843929757565454e-05" REF_cohesion_energy=-12.062024702452618 pbc="T T T" +Sn 1.84121897 0.95771715 1.84121897 0.00000000 0.00000000 0.00000000 +Au 2.71107351 -2.71107540 2.71107351 0.00876540 -0.00876540 0.00876540 +Au 0.89714625 -0.89714814 3.69608426 -0.00876540 0.00876540 -0.00876540 +3 +Lattice="3.302878496 0.0 -0.0 0.0 3.302878496 -0.0 -1.651439248 -1.651439248 5.725387385" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.522844285632 REF_stress="-1.0099733767193969e-05 -1.0099733767193969e-05 1.8363152303989035e-06 0.0 0.0 0.0" REF_cohesion_energy=-15.017138814932878 pbc="T T T" +Sc 0.00000000 0.00000000 4.02299195 0.00000000 0.00000000 0.00037410 +Sc 1.65143925 1.65143925 1.70239544 -0.00000000 -0.00000000 -0.00037410 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.743239954 -0.0 0.0 0.0 2.743239954 0.0 -1.371619977 -1.371619977 5.821269634" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8867.282573021272 REF_stress="0.0002681020236382399 0.0002681020236382399 4.0398935068775876e-05 0.0 0.0 0.0" REF_cohesion_energy=-22.547546674572004 pbc="T T T" +Ru 0.00000000 0.00000000 3.72711026 -0.00000000 -0.00000000 0.00577753 +Ru 1.37161998 1.37161998 2.09415937 0.00000000 0.00000000 -0.00577753 +Au 1.37161998 1.37161998 5.82126963 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.363280614 2.363280614 -1.587665542 2.363280614 -2.363280614 -1.587665542 -3.424343624 -3.424343624 1.587665542" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7718.362343835908 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 -0.00011568785951513091 -0.0 -0.0 -4.1317092683975326e-05" REF_cohesion_energy=-13.158072247978453 pbc="T T T" +Au -2.46575089 -2.46575089 0.00000000 0.00235436 0.00235436 0.00000000 +Au -0.95859274 -0.95859274 -1.58766554 -0.00235436 -0.00235436 -0.00000000 +C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.988363461 0.0 -0.0 0.0 2.988363461 -0.0 -1.49418173 -1.49418173 5.559423481" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6981.266397523887 REF_stress="-1.8363152303989035e-05 -1.8363152303989035e-05 -5.32531416815682e-05 0.0 0.0 0.0" REF_cohesion_energy=-19.123367988586324 pbc="T T T" +Ti 0.00000000 0.00000000 3.69031838 -0.00000000 -0.00000000 -0.00022729 +Ti 1.49418173 1.49418173 1.86910510 0.00000000 0.00000000 0.00022729 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.702719899 0.0 -0.0 0.0 3.702719899 0.0 -1.85135995 -1.85135995 4.224728865" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.628572813926 REF_stress="-0.00011844233236072926 -0.00011844233236072926 -0.00021943967003266895 -0.0 -0.0 0.0" REF_cohesion_energy=-12.240548387726449 pbc="T T T" +Sn 1.85135995 1.85135995 1.40824333 0.00000000 -0.00000000 0.00000000 +Au 1.85135995 1.85135995 4.21260726 0.00000000 -0.00000000 0.00013215 +Au 0.00000000 0.00000000 2.82860827 -0.00000000 0.00000000 -0.00013215 +2 +Lattice="3.127440758 -0.0 0.0 0.0 3.127440758 -0.0 -0.0 -0.0 3.127440758" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6437.909890898311 REF_stress="-6.977997875515833e-05 -6.977997875515833e-05 -6.977997875515833e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.870890526210133 pbc="T T T" +Os 1.56372038 1.56372038 1.56372038 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.853611283 0.0 -0.0 0.0 2.853611283 -0.0 0.0 -0.0 2.853611283" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4008.216377035589 REF_stress="-4.774419599037149e-05 -4.774419599037149e-05 -4.774419599037149e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.53735219030932 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 1.42680564 1.42680564 1.42680564 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.139237425 0.0 0.0 0.0 3.139237425 -0.0 0.0 -0.0 3.139237425" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6208.520504686847 REF_stress="-0.0004425519705261357 -0.0004425519705261357 -0.0004425519705261357 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.418522394046704 pbc="T T T" +Ir 1.56961871 1.56961871 1.56961871 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.803740071 1.803740071 -1.494205193 1.803740071 -1.803740071 -1.494205193 -6.867584343 -6.867584343 1.494205193" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7980.022055894176 REF_stress="-6.610734829436053e-05 -6.610734829436053e-05 4.6826038375172033e-05 0.0 0.0 -0.0002993193825550213" REF_cohesion_energy=-5.871987623506357 pbc="T T T" +Au -4.27613598 -4.27613598 0.00000000 -0.00475397 -0.00475397 0.00000000 +Au -2.59144836 -2.59144836 -1.49420519 0.00475397 0.00475397 -0.00000000 +Kr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.51137826 1.51137826 -2.137458024 1.511377792 -1.511377792 -2.137458686 -2.137576751 -2.137576751 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6608.675740021387 REF_stress="-0.00018914046873108706 -0.00018914046873108706 -0.00013955995751031665 0.0 -0.0 -5.049866883596985e-05" REF_cohesion_energy=-11.985289633787943 pbc="T T T" +Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.06878861 -1.06878814 -2.13745836 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.674941835 -1.674941835 1.674941835 3.542145776 3.542145776 -0.0 -3.542145776 -0.0 3.542145776" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.987876763867 REF_stress="-0.00033329121431740095 -0.00033329121431740095 -0.00033329121431740095 -4.498972314477313e-05 4.498972314477313e-05 -4.498972314477313e-05" REF_cohesion_energy=-7.0003366709670445 pbc="T T T" +Na -0.10395203 0.10395203 3.43819343 -0.01825175 0.01825175 -0.01825175 +Na 1.77889408 1.76325170 1.77889377 0.01825175 -0.01825175 0.01825175 +Au 0.00000010 -0.00000010 -0.00000021 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.702439574 1.702439574 -2.410523903 1.702439046 -1.702439046 -2.410524648 -4.612592199 -4.612592727 2.410524276" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488039829885 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -0.00028830149117262783 0.0 -0.0 -6.059840260316382e-05" REF_cohesion_energy=-11.858647193785146 pbc="T T T" +Pb -3.28829733 -3.28829733 0.00000000 0.00279813 0.00279813 -0.00000000 +Pb -1.32429540 -1.32429487 -2.41052428 -0.00279813 -0.00279813 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.384839433 1.384839433 -1.963813715 1.384839433 -1.384839433 -1.963813715 -5.119469416 -5.119469416 1.963813715" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.487880330528 REF_stress="3.672630460797807e-05 3.672630460797807e-05 0.00025616597464064704 0.0 -0.0 -4.6826038375172033e-05" REF_cohesion_energy=-12.980809158908414 pbc="T T T" +As -1.82593876 -1.82593876 -1.96381455 -0.00074896 -0.00074896 -0.00000000 +As -5.00002008 -5.00002008 -1.96381455 0.00074896 0.00074896 -0.00000000 +Au -3.41297942 -3.41297942 -0.00000083 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.370683643 1.370683643 -1.938915686 1.370683219 -1.370683219 -1.938916286 -4.464005813 -4.464006237 1.938915986" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9669.095779438921 REF_stress="3.029920130158191e-05 3.029920130158191e-05 -8.722497344394792e-05 -0.0 0.0 0.0001349691694343194" REF_cohesion_energy=-17.972537167021073 pbc="T T T" +Tc 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -3.02978073 -3.02978073 0.00000000 -0.00672395 -0.00672395 -0.00000000 +Au -1.43422551 -1.43422508 -1.93891599 0.00672395 0.00672395 0.00000000 +3 +Lattice="-1.675161391 1.675161391 -1.367353151 1.675161391 -1.675161391 -1.367353151 -7.340758787 -7.340758787 1.367353151" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8301.265677908223 REF_stress="0.00014047811512551611 0.00014047811512551611 3.672630460797807e-05 -0.0 0.0 -0.00011293338666953257" REF_cohesion_energy=-7.123517542522677 pbc="T T T" +Au -4.61820579 -4.61820579 0.00000000 0.00090940 0.00090940 -0.00000000 +Au -2.72255300 -2.72255300 -1.36735315 -0.00090940 -0.00090940 0.00000000 +Ne 1.67516139 -1.67516139 -1.36735315 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.911967751 1.911967751 -2.703958268 1.91196716 -1.91196716 -2.703959104 -3.250442441 -3.250443033 2.703958686" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.815480673537 REF_stress="-4.4071565529573677e-05 -4.4071565529573677e-05 5.876208737276491e-05 -0.0 0.0 -0.00010007918005674023" REF_cohesion_energy=-11.373256709433917 pbc="T T T" +Dy -1.19145455 -1.19145396 -2.70395792 0.01250765 0.01250765 -0.00000000 +Dy -3.14246916 -3.14246857 -2.70395792 -0.01250765 -0.01250765 -0.00000000 +Au -2.16696156 -2.16696156 0.00000076 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.860730459 -1.860730459 1.860730459 3.316740296 3.316740296 -0.0 -3.316740296 0.0 3.316740296" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.22416071317 REF_stress="0.0001083425985935353 0.0001083425985935353 0.0001083425985935353 9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-12.827892752968182 pbc="T T T" +Dy 1.72582403 1.59091695 1.72582403 0.00000000 0.00000000 0.00000000 +Au 1.55060973 -1.55060904 1.55060973 0.00000103 -0.00000103 0.00000103 +Au 0.44502849 -0.44502781 3.76176879 -0.00000103 0.00000103 -0.00000103 +3 +Lattice="2.780227398 0.0 0.0 0.0 2.780227398 0.0 -1.390113699 -1.390113699 5.82871405" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9140.427535230818 REF_stress="0.00027085649648383824 0.00027085649648383824 0.00028462886071183003 0.0 0.0 -0.0" REF_cohesion_energy=-26.46630513871787 pbc="T T T" +Os 0.00000000 0.00000000 3.73185924 -0.00000000 -0.00000000 0.00356226 +Os 1.39011370 1.39011370 2.09685481 0.00000000 0.00000000 -0.00356226 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-1.309635572 1.309635572 -1.85190762 1.309635167 -1.309635167 -1.851908193 -3.829636713 -3.829637118 1.851907906" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12633.004193886003 REF_stress="9.181576151994517e-07 9.181576151994517e-07 0.00011293338666953257 -0.0 0.0 -0.00010191549528713913" REF_cohesion_energy=-20.498099706304856 pbc="T T T" +Fe -1.12205539 -1.12205498 -1.85190738 -0.00221809 -0.00221809 0.00000000 +Fe -0.15449289 -0.15449289 0.00000052 0.00221809 0.00221809 0.00000000 +Au -2.55309249 -2.55309249 0.00000052 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.586193399 2.586193399 -1.902275723 2.586193399 -2.586193399 -1.902275723 -4.292916779 -4.292916779 1.902275723" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4840.600027483541 REF_stress="9.181576151994517e-06 9.181576151994517e-06 0.0002607567627166443 -0.0 -0.0 -0.00026351123556224264" REF_cohesion_energy=-7.694473886861488 pbc="T T T" +Au -2.86194481 -2.86194481 0.00000000 0.00000000 0.00000000 0.00000000 +Br -1.65947876 -1.65947876 -1.90227572 -0.01407628 -0.01407628 0.00000000 +Br -4.06441087 -4.06441087 -1.90227572 0.01407628 0.01407628 -0.00000000 +2 +Lattice="3.175201941 0.0 0.0 0.0 3.175201941 0.0 0.0 0.0 3.175201941" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4262.634574394674 REF_stress="-3.580814699277862e-05 -3.580814699277862e-05 -3.580814699277862e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.482888234214442 pbc="T T T" +Al 1.58760097 1.58760097 1.58760097 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.598497756 -1.598497756 1.598497756 3.406410186 3.406410186 -0.0 -3.406410186 -0.0 3.406410186" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.37341475639 REF_stress="-0.0001349691694343194 -0.0001349691694343194 -0.0001349691694343194 0.00022678493095426458 -0.00022678493095426458 0.00022678493095426458" REF_cohesion_energy=-9.704488731789752 pbc="T T T" +Na 1.66830338 1.73810818 1.66830338 -0.00000000 -0.00000000 -0.00000000 +Au 1.33208220 -1.33208082 1.33208220 -0.00000000 0.00000000 -0.00000000 +Au 0.19661214 -0.19661076 3.60302232 0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.858548526 1.858548526 -2.62836412 1.858547951 -1.858547951 -2.628364934 -2.628353178 -2.628353178 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9884.415975821546 REF_stress="-2.2953940379986292e-05 -2.2953940379986292e-05 -2.2953940379986292e-05 0.0 -0.0 -9.181576151994517e-07" REF_cohesion_energy=-10.434463186546054 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.31417688 -1.31417630 -2.62836453 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.483586707 0.0 -0.0 0.0 2.483586707 -0.0 -1.241793354 -1.241793354 10.008669903" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4389.57157651479 REF_stress="0.0002543296594102481 0.0002543296594102481 0.00020107651772867995 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.611369364289203 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 0.00000000 0.00000000 6.78318016 0.00000000 0.00000000 0.00255131 +S 1.24179335 1.24179335 3.22548974 -0.00000000 -0.00000000 -0.00255131 +3 +Lattice="2.930936115 -2.930936115 2.930936115 2.752868484 2.752868484 -0.0 -2.752868484 -0.0 2.752868484" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4641.543642304248 REF_stress="-0.00030115569778542016 -0.00030115569778542016 -0.00030115569778542016 -0.00022403045810866622 0.00022403045810866622 -0.00022403045810866622" REF_cohesion_energy=-7.786996309308051 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Cl 1.27728661 -1.27728661 4.03015510 -0.03291912 0.03291912 -0.03291912 +Cl 1.65364950 1.09921898 1.65364950 0.03291912 -0.03291912 0.03291912 +2 +Lattice="1.991492278 0.0 1.991492278 1.991492278 -1.991492278 -0.0 3.966504932 1.975012654 -1.975012654" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.052366697571 REF_stress="9.640654959594242e-05 9.640654959594242e-05 9.640654959594242e-05 4.590788075997259e-06 4.590788075997259e-06 -4.590788075997259e-06" REF_cohesion_energy=-8.466551672770947 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au 3.97474474 -0.00823981 0.00823981 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.466539784 -0.0 2.466539784 2.466539784 0.0 -2.466539784 -2.466539784 6.26327265 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.563137150637 REF_stress="-0.0014451800863239368 -0.00044714275860213297 -0.0014451800863239368 0.0 0.0 0.0" REF_cohesion_energy=-12.042146036337726 pbc="T T T" +Bi 2.46653909 5.99375927 0.00000000 0.00000000 0.10585643 0.00000000 +Bi 2.46653909 2.35727380 0.00000000 -0.00000000 -0.10585643 -0.00000000 +Au -0.00000070 4.17551653 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.002494088 -0.0 -2.002494088 0.0 -3.774373684 0.0 -3.098319085 1.887186842 5.100813173" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.187171058564 REF_stress="7.253445160075668e-05 0.0001028336529023386 7.253445160075668e-05 -0.0 -2.0199467534387938e-05 0.0" REF_cohesion_energy=-4.923641873663655 pbc="T T T" +Hg -2.45011347 -1.88718630 0.44761995 -0.00085618 -0.00000000 0.00085618 +Hg -5.01846945 -1.88718630 3.01597593 0.00085618 -0.00000000 -0.00085618 +Au -2.73304442 0.00000055 2.73304498 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.021496444 0.0 2.021496444 2.021496444 -2.021496444 -0.0 4.361557529 2.340061085 -2.340061085" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.437410775706 REF_stress="-0.00013313285420392051 -0.00013313285420392051 -0.00013313285420392051 4.1317092683975326e-05 4.1317092683975326e-05 -4.1317092683975326e-05" REF_cohesion_energy=-6.889496640075777 pbc="T T T" +Au 4.20227521 0.15928232 -0.15928232 0.00000000 -0.00000000 0.00000000 +Se 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="2.767107687 -8.7e-07 2.767108122 2.767108122 -2.767107687 -8.7e-07 3.689477259 0.922370006 -0.922368702" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.150032208513 REF_stress="1.652683707359013e-05 1.652683707359013e-05 1.652683707359013e-05 0.0 0.0 -0.0" REF_cohesion_energy=-9.838794147112822 pbc="T T T" +Sc 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 4.61184653 -0.92236928 0.92236928 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.640003392 -0.0 -2.640003392 2.640003392 -2.640003392 0.0 -3.286035207 -3.286035207 3.286035207" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17383.89164651349 REF_stress="-0.00012211496282152709 -0.00012211496282152709 -0.00012211496282152709 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-15.338517336589575 pbc="T T T" +Pr 0.12811783 0.12811783 -0.12811783 0.00132309 0.00132309 -0.00132309 +Pr -1.43880639 -4.07880978 1.43880639 -0.00132309 -0.00132309 0.00132309 +Au -1.97534597 -1.97534597 -0.66465742 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.534129142 -0.0 -2.534129142 2.534129142 -2.534129142 0.0 -3.220097542 -3.220097542 3.220097542" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.555141789803 REF_stress="0.00021393072434147225 0.00021393072434147225 0.00021393072434147225 -5.14168264511693e-05 -5.14168264511693e-05 5.14168264511693e-05" REF_cohesion_energy=-8.927209013313586 pbc="T T T" +Au -1.87769117 -1.87769117 -0.65643725 0.00322185 0.00322185 -0.00322185 +Au 2.49374598 -2.57451231 0.04038388 -0.00322185 -0.00322185 0.00322185 +Br -1.30202137 -3.83615051 1.30202209 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.861949422 -0.0 1.861949422 1.861949422 -0.0 -1.861949422 -1.861949422 10.301954979 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5388.990101883076 REF_stress="0.00015333232173830844 -2.7544728455983548e-06 0.00015333232173830844 -0.0 -0.0 -0.0" REF_cohesion_energy=-3.0560931079762668 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ne 1.86194942 3.68876518 0.00000000 -0.00000000 -0.00013833 -0.00000000 +Ne 0.00000000 6.61318980 0.00000000 0.00000000 0.00013833 0.00000000 +3 +Lattice="-2.330809312 -0.0 -2.330809312 2.330809312 -2.330809312 -0.0 -3.34507544 -3.34507544 3.34507544" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.819354359497 REF_stress="-0.00021943967003266895 -0.00021943967003266895 -0.00021943967003266895 5.049866883596985e-05 5.049866883596985e-05 -5.049866883596985e-05" REF_cohesion_energy=-12.390662795536628 pbc="T T T" +As -1.45311503 -3.78392336 1.45311503 -0.00000000 0.00000000 0.00000000 +Au -1.92039028 -1.92038929 -0.41041903 0.00042449 0.00042449 -0.00042449 +Au -3.31664910 -3.31664811 3.31664910 -0.00042449 -0.00042449 0.00042449 +3 +Lattice="1.939665388 -0.0 1.939665388 1.939665388 -0.0 -1.939665388 -1.939665388 6.318491395 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.091229615084 REF_stress="3.580814699277862e-05 -7.437076683115559e-05 3.580814699277862e-05 0.0 0.0 -0.0" REF_cohesion_energy=-17.935458590882263 pbc="T T T" +Os 0.00000000 4.21232733 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au 1.93966539 6.24974595 0.00000000 0.00000000 0.00817482 0.00000000 +Au 1.93966539 2.17490871 0.00000000 -0.00000000 -0.00817482 -0.00000000 +2 +Lattice="1.987207284 -0.0 1.987207284 1.987207284 -1.987207284 0.0 3.76604242 1.778835136 -1.778835136" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6600.932136921834 REF_stress="-1.2854206612792324e-05 -1.2854206612792324e-05 -1.2854206612792324e-05 1.744499468878958e-05 1.744499468878958e-05 -1.744499468878958e-05" REF_cohesion_energy=-8.309336209534194 pbc="T T T" +Cu 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 3.87022849 -0.10418607 0.10418607 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.116858195 0.0 -2.116858195 2.116858195 -2.116858195 -0.0 -2.365609919 -2.365609919 2.365609919" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3908.992325267067 REF_stress="-3.305367414718026e-05 -3.305367414718026e-05 -3.305367414718026e-05 9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-15.864364178886717 pbc="T T T" +B -1.97134052 -1.97134052 1.97134052 -0.00000000 -0.00000000 0.00000000 +B -1.26572112 -3.38257931 1.26572112 0.00000000 0.00000000 -0.00000000 +Au -1.49415496 -1.49415496 -0.62270324 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.787947941 0.0 -1.787947941 -0.0 -2.528540323 0.0 -2.437640989 1.264270161 4.22558893" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4224.978883023541 REF_stress="-7.98797125223523e-05 0.00012119680520632764 -7.98797125223523e-05 0.0 0.00020107651772867995 -0.0" REF_cohesion_energy=-16.920651803980945 pbc="T T T" +Au -2.00451220 -1.26427016 0.21656477 0.00000000 -0.00000000 -0.00000000 +C -3.53206461 -1.26427016 1.74411717 -0.00094488 0.00000000 0.00094488 +C -2.91460079 0.00000000 2.91460130 0.00094488 -0.00000000 -0.00094488 +3 +Lattice="-3.245195084 0.0 -3.245195084 -0.0 -4.589395401 -0.0 -1.546961748 2.2946977 4.792156832" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8330.586462808402 REF_stress="0.00026626570840784103 0.00015057784889271008 0.00026626570840784103 -0.0 -0.00011568785951513091 0.0" REF_cohesion_energy=-7.51539276692165 pbc="T T T" +Cs -2.11303983 0.00000000 2.11304029 0.00000000 0.00000000 -0.00000000 +Au -2.80280258 -2.29469770 -0.44239205 0.00659848 0.00000000 -0.00659848 +Au -4.66847217 -2.29469770 1.42327754 -0.00659848 -0.00000000 0.00659848 +3 +Lattice="2.033280506 -0.0 2.033280506 2.033280506 0.0 -2.033280506 -2.033280506 4.877090031 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.113025628427 REF_stress="0.00013955995751031665 0.00024606624087345305 0.00013955995751031665 -0.0 0.0 -0.0" REF_cohesion_energy=-12.317230131046927 pbc="T T T" +Au 2.03327993 4.67565264 0.00000000 0.00000000 -0.00334501 -0.00000000 +Au 2.03327993 1.82713483 0.00000000 -0.00000000 0.00334501 0.00000000 +N -0.00000058 3.25139374 0.00000000 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.145364021 -0.0 2.145364021 2.145364021 -0.0 -2.145364021 -0.0 4.088609335 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.869822464925 REF_stress="-0.00011568785951513091 -6.977997875515833e-05 -0.00011568785951513091 0.0 -0.0 -0.0" REF_cohesion_energy=-12.654342784225264 pbc="T T T" +Zr 2.14536341 2.04430467 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.936463387 0.0 2.936463387 2.936463387 0.0 -2.936463387 -2.936463387 8.258028603 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226914119779 REF_stress="4.6826038375172033e-05 0.00015516863696870734 4.6826038375172033e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.058971225639652 pbc="T T T" +Rb 2.93646256 1.92131114 0.00000000 -0.00000000 0.00695843 0.00000000 +Rb -0.00000083 6.33671747 0.00000000 0.00000000 -0.00695843 -0.00000000 +Au -0.00000083 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.968990434 0.0 -1.968990434 1.968990434 -1.968990434 0.0 -4.019896702 -4.019896702 4.019896702" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.43508128291 REF_stress="0.00012211496282152709 0.00012211496282152709 0.00012211496282152709 -4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-17.558673651010395 pbc="T T T" +Pt -4.00624258 -4.00624258 4.00624258 -0.00026611 -0.00026611 0.00026611 +Pt -2.03725530 -4.00624574 2.03725530 0.00026611 0.00026611 -0.00026611 +Au -1.99629580 -1.99629580 0.02730537 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.927468459 -0.0 -1.927468459 -0.0 -4.005782771 0.0 -2.091185513 2.002891386 4.018653972" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10039.673553052695 REF_stress="-5.2334984066368754e-05 0.00021576703957187115 -5.2334984066368754e-05 0.0 0.00011293338666953257 -0.0" REF_cohesion_energy=-16.130883901196285 pbc="T T T" +Ru -2.03661278 0.00000000 2.03661278 0.00000000 -0.00000000 -0.00000000 +Au -2.00458992 -2.00289139 0.07712146 0.00974525 -0.00000000 -0.00974525 +Au -3.99610410 -2.00289139 2.06863564 -0.00974525 0.00000000 0.00974525 +3 +Lattice="1.868319926 -0.0 1.868319926 1.868319926 0.0 -1.868319926 -1.868319926 5.312691828 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410785419044 REF_stress="-0.00023321203426066072 -0.00011385154428473201 -0.00023321203426066072 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.216787985144038 pbc="T T T" +Co 1.86831940 1.95876757 0.00000000 -0.00000000 -0.00311258 -0.00000000 +Co -0.00000053 3.35392426 0.00000000 0.00000000 0.00311258 0.00000000 +Au -0.00000053 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.585653319 -8.13e-07 2.585653725 2.585653725 -2.585653319 -8.13e-07 3.447538453 0.861885541 -0.861884322" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3892.1188434163987 REF_stress="-0.00017444994688789583 -0.00017444994688789583 -0.00017444994688789583 0.0 0.0 -0.0" REF_cohesion_energy=-9.34512888234849 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.30942275 -0.86188430 0.86188430 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.318692786 -7.29e-07 2.31869315 2.31869315 -2.318692786 -7.29e-07 3.091590575 0.772898153 -0.77289706" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.6195877739015 REF_stress="-8.997944628954627e-05 -8.997944628954627e-05 -8.997944628954627e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.997221903761329 pbc="T T T" +B 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au 3.86448826 -0.77289768 0.77289768 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.628417456 -0.0 -2.628417456 -0.0 -3.717114158 0.0 -1.936105221 1.858557079 4.564522677" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.203300102155 REF_stress="7.345260921595614e-05 8.906128867434682e-05 7.345260921595614e-05 -0.0 1.4690521843191228e-05 0.0" REF_cohesion_energy=-14.751579535553901 pbc="T T T" +Pr -2.16687533 0.00000000 2.16687533 -0.00000000 0.00000000 0.00000000 +Au -2.38094891 -1.85855708 -0.24746854 -0.00035121 0.00000000 0.00035121 +Au -4.58121920 -1.85855708 1.95280175 0.00035121 -0.00000000 -0.00035121 +2 +Lattice="2.915529553 -9.16e-07 2.915530011 2.915530011 -2.915529553 -9.16e-07 3.887328247 0.971799151 -0.971797777" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.400242171887 REF_stress="1.744499468878958e-05 1.744499468878958e-05 1.744499468878958e-05 -9.181576151994517e-06 -9.181576151994517e-06 9.181576151994517e-06" REF_cohesion_energy=-7.362137457785138 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 4.85919391 -0.97186566 0.97186566 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="1.90057558 0.0 1.90057558 1.90057558 -0.0 -1.90057558 0.0 4.225358975 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5931.135765057046 REF_stress="-6.610734829436053e-05 -0.0001009973376719397 -6.610734829436053e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-14.129293437246815 pbc="T T T" +Tc 1.90057504 2.11267975 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000054 0.00000027 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.025005557 0.0 2.025005557 2.025005557 -2.025005557 -0.0 5.604693646 3.579688089 -3.579688089" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4310.616727162527 REF_stress="-0.0002993193825550213 -0.0002993193825550213 -0.0002993193825550213 -0.00010375181051753804 -0.00010375181051753804 0.00010375181051753804" REF_cohesion_energy=-2.774367316536882 pbc="T T T" +Ar 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.82735238 0.77734127 -0.77734127 0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.406535709 -0.0 2.406535709 2.406535709 -2.406535709 0.0 3.953731128 1.547195419 -1.547195419" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5272.754655256063 REF_stress="-5.2334984066368754e-05 -5.2334984066368754e-05 -5.2334984066368754e-05 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-12.107990375363443 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 4.38340127 -0.42967015 0.42967015 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.014719253 -0.0 2.014719253 2.014719253 -0.0 -2.014719253 -2.014719253 5.046418095 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.323028738447 REF_stress="-0.00015608679458390678 -9.089760390474572e-05 -0.00015608679458390678 0.0 -0.0 -0.0" REF_cohesion_energy=-12.58389221620655 pbc="T T T" +B 0.00000000 3.36427835 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 2.01471925 4.76322577 0.00000000 -0.00000000 -0.00028848 0.00000000 +Au 2.01471925 1.96533094 0.00000000 0.00000000 0.00028848 -0.00000000 +3 +Lattice="-1.94293192 -0.0 -1.94293192 1.94293192 -1.94293192 0.0 -3.963940293 -3.963940293 3.963940293" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9140.471582161825 REF_stress="1.2854206612792324e-05 1.2854206612792324e-05 1.2854206612792324e-05 1.0099733767193969e-05 1.0099733767193969e-05 -1.0099733767193969e-05" REF_cohesion_energy=-26.51035206972483 pbc="T T T" +Os -3.88758216 -3.88758216 3.88758216 0.00068211 0.00068211 -0.00068211 +Os -2.07134084 -4.01427276 2.07134084 -0.00068211 -0.00068211 0.00068211 +Au -1.96895731 -1.96895731 0.02602539 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.011032224 0.0 2.011032224 2.011032224 0.0 -2.011032224 -2.011032224 6.079605346 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.0001349691694343194 -9.457023436554353e-05 -0.0001349691694343194 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.578773373358672 pbc="T T T" +P 0.00000000 4.05307105 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.01103222 6.00586314 0.00000000 -0.00000000 0.00127218 -0.00000000 +Au 2.01103222 2.10027896 0.00000000 0.00000000 -0.00127218 0.00000000 +3 +Lattice="-1.930506897 -0.0 -1.930506897 1.930506897 -1.930506897 -0.0 -3.918834248 -3.918834248 3.918834248" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8867.23503731874 REF_stress="0.00013955995751031665 0.00013955995751031665 0.00013955995751031665 0.00012211496282152709 0.00012211496282152709 -0.00012211496282152709" REF_cohesion_energy=-22.5000109720404 pbc="T T T" +Ru -3.83937583 -5.76988218 1.90886947 -0.00142259 -0.00142259 0.00142259 +Ru -2.04851138 -3.97901773 2.04851193 0.00142259 0.00142259 -0.00142259 +Au -1.94977993 -1.94977938 0.01927358 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.035408124 0.0 2.035408124 2.035408124 0.0 -2.035408124 -2.035408124 4.9482777 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7717.868415993501 REF_stress="-7.345260921595614e-05 0.00023137571903026182 -7.345260921595614e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.664144405571278 pbc="T T T" +Au 2.03540755 4.72010790 0.00000000 -0.00000000 0.00415285 0.00000000 +Au 2.03540755 1.87759475 0.00000000 0.00000000 -0.00415285 -0.00000000 +C -0.00000058 3.29885132 0.00000000 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.812735292 -8.84e-07 2.812735734 2.812735734 -2.812735292 -8.84e-07 3.750313937 0.937579087 -0.937577761" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5703.039814833727 REF_stress="-5.14168264511693e-05 -5.14168264511693e-05 -5.14168264511693e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-7.037093817826644 pbc="T T T" +In 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 4.68789248 -0.93757854 0.93757854 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="1.950637483 -0.0 1.950637483 1.950637483 -1.950637483 0.0 3.934092332 1.983454848 -1.983454848" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.302185698074 REF_stress="5.50894569119671e-05 5.50894569119671e-05 5.50894569119671e-05 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-12.374756701374281 pbc="T T T" +V 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 3.91768365 0.01640868 -0.01640868 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.605727732 -0.0 -2.605727732 2.605727732 -2.605727732 -0.0 -2.530051474 -2.530051474 2.530051474" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4391.068741276739 REF_stress="0.00016435021312070184 0.00016435021312070184 0.00016435021312070184 -0.00028738333355742836 -0.00028738333355742836 0.00028738333355742836" REF_cohesion_energy=-12.108534126238737 pbc="T T T" +Au -1.71192640 -1.71192603 -0.89380059 0.00000000 -0.00000000 0.00000000 +S -2.69523154 -0.08950344 -2.51622319 -0.00619379 -0.00619379 0.00619379 +S -0.72862126 -3.33434862 0.72862200 0.00619379 0.00619379 -0.00619379 +3 +Lattice="-1.972932491 0.0 -1.972932501 -0.0 -3.922996278 0.0 -1.976972452 1.961498138 3.949904962" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.972958989569 REF_stress="-1.0099733767193969e-05 7.528892444635504e-05 -1.0099733767193969e-05 -0.0 -0.00021025809388067445 -0.0" REF_cohesion_energy=-12.918099592068756 pbc="T T T" +Pd -3.94340452 -1.96149985 1.97047566 -0.00286935 0.00000000 0.00286935 +Pd -1.98212280 -0.00000170 1.98212642 0.00286935 -0.00000000 -0.00286935 +Au -1.97427743 -1.96149984 0.00134855 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.016144807 0.0 2.016144807 2.016144807 -2.016144807 -0.0 3.845340139 1.829195332 -1.829195332" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.2938638700507 REF_stress="-0.00027636544217503496 -0.00027636544217503496 -0.00027636544217503496 -0.00015608679458390678 -0.00015608679458390678 0.00015608679458390678" REF_cohesion_energy=-6.5845980778408375 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 3.93881488 -0.09347474 0.09347474 0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.418949597 0.0 2.418949597 2.418949597 0.0 -2.418949597 -2.418949597 4.160419229 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.015266743229 REF_stress="2.2953940379986292e-05 8.263418536795065e-05 2.2953940379986292e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.729704937924907 pbc="T T T" +Au 2.41894891 4.20229659 0.00000000 0.00000000 -0.00011621 -0.00000000 +Au 2.41894891 1.34492962 0.00000000 -0.00000000 0.00011621 0.00000000 +He -0.00000068 2.77361311 0.00000000 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.244002428 -0.0 -2.244002428 2.244002428 -2.244002428 0.0 -3.319126086 -3.319126086 3.319126086" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.296225870073 REF_stress="-0.00015425047935350788 -0.00015425047935350788 -0.00015425047935350788 4.4071565529573677e-05 4.4071565529573677e-05 -4.4071565529573677e-05" REF_cohesion_energy=-13.405740683922886 pbc="T T T" +Si -1.46474892 -3.70875072 1.46474924 0.00000000 -0.00000000 -0.00000000 +Au -1.94434679 -1.94434615 -0.29965533 -0.00141411 -0.00141411 0.00141411 +Au -3.22915349 -3.22915285 3.22915380 0.00141411 0.00141411 -0.00141411 +2 +Lattice="2.393453603 -1e-09 2.393453605 2.393453603 -2.393453605 1e-09 5.400846003 3.007392401 -3.007392401" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.449821596289 REF_stress="2.3872097995185745e-05 2.3872097995185745e-05 2.3872097995185745e-05 4.1317092683975326e-05 4.1317092683975326e-05 -4.1317092683975326e-05" REF_cohesion_energy=-1.4589854093892427 pbc="T T T" +Au 5.09387527 0.30696942 -0.30696942 0.00000000 0.00000000 -0.00000000 +Xe -0.00000133 0.00000002 -0.00000002 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.62848133 -0.0 2.62848133 2.62848133 0.0 -2.62848133 -2.62848133 4.596843597 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.203299557927 REF_stress="0.00012946022374312269 0.00012854206612792322 0.00012946022374312269 0.0 0.0 -0.0" REF_cohesion_energy=-14.751578991325005 pbc="T T T" +Pr 0.00000000 3.06456176 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.62848133 4.62040721 0.00000000 0.00000000 -0.00022446 -0.00000000 +Au 2.62848133 1.50871631 0.00000000 -0.00000000 0.00022446 0.00000000 +3 +Lattice="2.409333877 0.0 2.409333877 2.409333877 -0.0 -2.409333877 -2.409333877 6.519395676 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488022142486 REF_stress="-9.457023436554353e-05 -0.00014690521843191228 -9.457023436554353e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.858629506386933 pbc="T T T" +Pb 2.40933320 6.21939349 0.00000000 0.00000000 -0.00085721 0.00000000 +Pb 2.40933320 2.47313383 0.00000000 -0.00000000 0.00085721 -0.00000000 +Au -0.00000068 4.34626366 0.00000000 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.667357386 0.0 2.667357386 2.667357386 0.0 -2.667357386 -2.667357386 5.932740628 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698345781785 REF_stress="4.866235360557094e-05 -5.5089456911967096e-06 4.866235360557094e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-8.939218356565107 pbc="T T T" +Rb 0.00000000 3.95516029 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.80799103 0.00000000 -0.00000000 0.00007302 -0.00000000 +Au 2.66735739 1.16958892 0.00000000 0.00000000 -0.00007302 0.00000000 +3 +Lattice="-1.948119568 -0.0 -1.948119568 1.948119568 -1.948119568 -0.0 -4.174371094 -4.174371094 4.174371094" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.002461371722 REF_stress="-0.00014782337604711171 -0.00014782337604711171 -0.00014782337604711171 9.548839198074298e-05 9.548839198074298e-05 -9.548839198074298e-05" REF_cohesion_energy=-25.865566621822836 pbc="T T T" +Mo -4.17054252 -4.17054252 4.17054252 0.00372296 0.00372296 -0.00372296 +Mo -2.13736963 -4.08548919 2.13736963 -0.00372296 -0.00372296 0.00372296 +Au -2.04083031 -2.04083031 0.09271074 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.602270151 -0.0 -2.602270151 -0.0 -3.680165747 -0.0 -1.853304594 1.840082873 4.455574745" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.346629162499 REF_stress="-0.0001597594250447046 -4.866235360557094e-05 -0.0001597594250447046 -0.0 0.00011109707143913366 0.0" REF_cohesion_energy=-15.286523787899569 pbc="T T T" +Y -2.10295941 0.00000000 2.10295941 0.00000000 0.00000000 -0.00000000 +Au -2.35464391 -1.84008287 -0.24762624 -0.00492958 -0.00000000 0.00492958 +Au -4.45354506 -1.84008287 1.85127491 0.00492958 0.00000000 -0.00492958 +3 +Lattice="-3.255987401 0.0 -3.255987401 3.255987401 -3.255987401 0.0 -1.749313701 -1.749313701 1.749313701" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9440.96897096207 REF_stress="-0.00015516863696870734 -0.00015516863696870734 -0.00015516863696870734 1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-10.849479294070989 pbc="T T T" +In -0.08087976 -3.33686578 0.08087976 0.00000000 -0.00000000 0.00000000 +Au -1.68075788 -1.68075650 -1.57522952 0.00023526 0.00023526 -0.00023526 +Au 0.01232466 0.01232605 -0.01232466 -0.00023526 -0.00023526 0.00023526 +3 +Lattice="2.172762566 0.0 2.172762566 2.172762566 0.0 -2.172762566 -2.172762566 5.750576473 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.061034995928 REF_stress="-0.00019924020249828103 -0.0001882223111158876 -0.00019924020249828103 -0.0 0.0 0.0" REF_cohesion_energy=-9.007556020307675 pbc="T T T" +Au 0.00000000 0.06553729 0.00000000 0.00000000 -0.00252251 -0.00000000 +Au 2.17276257 1.85132361 0.00000000 -0.00000000 0.00252251 0.00000000 +Cl 0.00000000 3.83371869 0.00000000 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.504599338 0.0 2.504599338 2.504599338 0.0 -2.504599338 -2.504599338 4.99889786 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17384.267616680376 REF_stress="-7.345260921595614e-05 -7.345260921595614e-06 -7.345260921595614e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.714487503475539 pbc="T T T" +Pr 2.50459863 1.86724052 0.00000000 -0.00000000 0.00146244 0.00000000 +Pr -0.00000071 3.13165451 0.00000000 0.00000000 -0.00146244 -0.00000000 +Au -2.50460005 4.99889645 0.00000000 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.595857633 -0.0 2.595857633 2.595857633 -0.0 -2.595857633 -2.595857633 4.524715977 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.17877334939 REF_stress="0.00024239361041265527 -0.00022311230049346675 0.00024239361041265527 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.782505389190192 pbc="T T T" +Dy 0.00000000 3.01647682 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.59585763 4.53826288 0.00000000 0.00000000 0.00194195 0.00000000 +Au 2.59585763 1.49469076 0.00000000 -0.00000000 -0.00194195 -0.00000000 +2 +Lattice="2.742394759 -0.0 2.742394759 2.742394759 -0.0 -2.742394759 0.0 3.901195628 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.049703367076 REF_stress="-3.029920130158191e-05 -3.764446222317752e-05 -3.029920130158191e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.0588671801760938 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Xe 2.74239476 1.95059781 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.616617867 -0.0 -2.616617867 0.0 -3.70029784 -0.0 -1.936332081 1.85014892 4.552949948" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.204715555206 REF_stress="-0.00017444994688789583 -0.00017995889257909253 -0.00017444994688789583 -0.0 -8.263418536795066e-06 0.0" REF_cohesion_energy=-14.557076400706137 pbc="T T T" +Nd -2.16309439 0.00000000 2.16309439 0.00000000 0.00000000 -0.00000000 +Au -2.37257980 -1.85014892 -0.24403807 -0.00100247 -0.00000000 0.00100247 +Au -4.57022685 -1.85014892 1.95360898 0.00100247 0.00000000 -0.00100247 +3 +Lattice="-2.528354135 -0.0 -2.528354135 -0.0 -3.574931732 0.0 -2.799342758 1.787465866 5.327696894" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19974.45680977897 REF_stress="0.030237684741363544 0.017608426744295087 0.030237684741363544 0.0 -0.012623749051377262 -0.0" REF_cohesion_energy=-13.11749646367025 pbc="T T T" +Sm -0.08535763 0.00000000 0.08535763 -0.10025503 0.00000000 0.10025503 +Sm -2.62365490 0.00000000 2.62365490 0.10025503 -0.00000000 -0.10025503 +Au -2.61868333 -1.78746587 0.09032920 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-3.317523184 -0.0 -3.317523184 3.317523184 -3.317523184 -0.0 -4.814787552 -4.814787552 4.814787552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.772678604359 REF_stress="-1.0099733767193969e-05 -1.0099733767193969e-05 -1.0099733767193969e-05 -4.5907880759972583e-05 -4.5907880759972583e-05 4.5907880759972583e-05" REF_cohesion_energy=-6.119580941658569 pbc="T T T" +K -0.59251922 -0.59251922 0.59251922 0.07897812 0.07897812 -0.07897812 +K -1.51149941 -4.82902259 1.51149941 -0.07897812 -0.07897812 0.07897812 +Au -2.71077090 -2.71077090 -0.60675228 -0.00000000 0.00000000 0.00000000 +2 +Lattice="1.974983535 0.0 1.974983535 1.974983535 -0.0 -1.974983535 0.0 3.632550378 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.084099983486 REF_stress="0.00015884126742950514 -0.00031125543155261415 0.00015884126742950514 -0.0 0.0 -0.0" REF_cohesion_energy=-8.461299271186363 pbc="T T T" +Cu 1.97498298 1.81627579 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.97498298 0.00000060 1.97498353 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.530862743 0.0 2.530862743 2.530862743 -0.0 -2.530862743 0.0 3.579182245 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.17353407015 REF_stress="-0.0002203578276478684 -0.0002203578276478684 -0.0002203578276478684 -0.0 0.0 -0.0" REF_cohesion_energy=-7.8004524260522885 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.53086274 1.78959112 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.938874405 -0.0 1.938874405 1.938874405 -0.0 -1.938874405 -1.938874405 5.00891892 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.577776475051 REF_stress="0.00035624515469738727 0.0003103372739374147 0.00035624515469738727 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.828494977349692 pbc="T T T" +Ni 1.93887386 1.80807568 0.00000000 0.00000000 0.00018383 -0.00000000 +Ni -0.00000055 3.20084324 0.00000000 -0.00000000 -0.00018383 0.00000000 +Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="1.980749957 0.0 1.980749957 1.980749957 0.0 -1.980749957 -0.0 3.991334286 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.0886035532385 REF_stress="-0.00021209440911107333 -0.00024790255610385197 -0.00021209440911107333 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.502788528438032 pbc="T T T" +Pd 1.98074940 1.99566772 0.00000000 0.00000000 0.00000000 0.00000000 +Au 3.96149935 3.99133486 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.460546409 0.0 -2.460546409 0.0 -3.479728821 -0.0 -2.238253793 1.739864411 4.698800202" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22129.431854588533 REF_stress="9.181576151994517e-07 -3.9480777453576426e-05 9.181576151994517e-07 0.0 -3.305367414718026e-05 -0.0" REF_cohesion_energy=-12.363456074632268 pbc="T T T" +Gd 0.11715075 0.00000000 -0.11715075 0.00190236 0.00000000 -0.00190236 +Gd -2.42950208 0.00000000 2.42950208 -0.00190236 -0.00000000 0.00190236 +Au -2.38644887 -1.73986441 -0.07409754 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.652510568 0.0 -2.652510568 0.0 -3.751217046 -0.0 -2.702083771 1.875608523 5.354594339" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.617801394954 REF_stress="-0.0002148488819566717 8.906128867434682e-05 -0.0002148488819566717 0.0 0.0003039101706310185 0.0" REF_cohesion_energy=-9.116096585454216 pbc="T T T" +K -2.68555874 0.00000000 2.68555874 -0.00000000 -0.00000000 0.00000000 +Au -2.14013850 -1.87560852 -0.51237207 -0.00772231 -0.00000000 0.00772231 +Au -0.52889521 0.00000000 0.52889521 0.00772231 0.00000000 -0.00772231 +3 +Lattice="-2.014716971 0.0 -2.014716971 -0.0 -2.849240069 0.0 -2.561013985 1.424620035 4.575730956" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.323028738447 REF_stress="-0.00012303312043672652 -0.00015608679458390678 -0.00012303312043672652 0.0 -3.305367414718026e-05 0.0" REF_cohesion_energy=-12.58389221620655 pbc="T T T" +B -2.37891460 0.00000000 2.37891460 -0.00000000 0.00000000 0.00000000 +Au -2.39707144 -1.42462003 0.38235447 -0.00011930 0.00000000 0.00011930 +Au -4.37547474 -1.42462003 2.36075777 0.00011930 -0.00000000 -0.00011930 +2 +Lattice="1.995524554 -0.0 1.995524554 1.995524554 0.0 -1.995524554 0.0 3.64411406 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.556016573471 REF_stress="-0.00025708413225584645 -0.00012670575089752432 -0.00025708413225584645 -0.0 0.0 -0.0" REF_cohesion_energy=-6.8467507812611075 pbc="T T T" +Li 1.99552399 1.82205670 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.99552399 -0.00000033 1.99552455 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.283155247 3e-09 -2.283155299 -1.9e-08 -3.384873177 2.3e-08 -1.758729244 1.692436556 4.041884571" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.68584361043 REF_stress="0.00021760335480227008 0.00014506890320151335 0.00021760335480227008 -0.0 4.958051122077039e-05 0.0" REF_cohesion_energy=-7.632348321931204 pbc="T T T" +Zn -4.02950001 -1.69243437 1.74634551 0.00065460 -0.00000000 -0.00065486 +Zn -1.94592240 0.00000238 1.94592307 -0.00065460 0.00000000 0.00065486 +Au -2.10834663 -1.69243427 -0.17480803 0.00000000 0.00000000 0.00000026 +3 +Lattice="-1.896550775 0.0 -1.896550775 0.0 -3.630766265 -0.0 -1.149868217 1.815383133 3.046418992" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3767.453154010549 REF_stress="0.0002130125667262728 -0.00024239361041265527 0.0002130125667262728 -0.0 -0.00017353178927269637 0.0" REF_cohesion_energy=-8.762596731258782 pbc="T T T" +H -2.83066413 -1.81538313 0.93411389 -0.00414153 -0.00000000 0.00414153 +H -1.61451694 0.00000000 1.61451748 0.00414153 0.00000000 -0.00414153 +Au -1.64765643 -1.81538313 -0.24889381 0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.584144201 -0.0 2.584144201 2.584144201 -0.0 -2.584144201 -2.584144201 6.143976942 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13884.426102353325 REF_stress="0.0001028336529023386 0.00022403045810866622 0.0001028336529023386 -0.0 -0.0 0.0" REF_cohesion_energy=-6.06485847242584 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +I 2.58414420 1.76034284 0.00000000 0.00000000 0.00255285 -0.00000000 +I 0.00000000 4.38363410 0.00000000 -0.00000000 -0.00255285 0.00000000 +3 +Lattice="2.58589126 -0.0 2.58589126 2.58589126 -0.0 -2.58589126 -2.58589126 4.512483164 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.176009589813 REF_stress="-5.968024498796436e-05 0.00027269281171423716 -5.968024498796436e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-12.508516250611137 pbc="T T T" +Er 0.00000000 3.00832162 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.58589126 4.52287525 0.00000000 0.00000000 0.00208208 -0.00000000 +Au 2.58589126 1.49376798 0.00000000 -0.00000000 -0.00208208 0.00000000 +3 +Lattice="-2.115618521 0.0 -2.115618521 2.115618521 -2.115618521 0.0 -3.857906023 -3.857906023 3.857906023" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.024682953174 REF_stress="0.00014965969127751064 0.00014965969127751064 0.00014965969127751064 -1.744499468878958e-05 -1.744499468878958e-05 1.744499468878958e-05" REF_cohesion_energy=-10.342713534693758 pbc="T T T" +Mg -1.86673044 -3.98234837 1.86673044 0.00000000 -0.00000000 -0.00000000 +Au -2.03412316 -2.03412256 -0.08149536 -0.00674477 -0.00674477 0.00674477 +Au -3.81495625 -3.81495565 3.81495625 0.00674477 0.00674477 -0.00674477 +3 +Lattice="2.005255857 -0.0 2.005255857 2.005255857 -0.0 -2.005255857 -2.005255857 6.536711512 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740547334626 REF_stress="-0.00023596650710625908 -0.00028738333355742836 -0.00023596650710625908 0.0 -0.0 -0.0" REF_cohesion_energy=-12.311855770665716 pbc="T T T" +As 0.00000000 4.35780843 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.01180867 0.00000000 0.00000000 0.00146604 0.00000000 +Au 2.00525586 2.16709667 0.00000000 -0.00000000 -0.00146604 -0.00000000 +3 +Lattice="2.073629258 -0.0 2.073629258 2.073629258 -0.0 -2.073629258 -2.073629258 4.523104307 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5054.678887882025 REF_stress="4.2235250299174776e-05 7.896155490715285e-05 4.2235250299174776e-05 -0.0 0.0 0.0" REF_cohesion_energy=-8.591030966865219 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +F 2.07362926 1.23869349 0.00000000 -0.00000000 -0.00119968 -0.00000000 +F 0.00000000 3.28441082 0.00000000 0.00000000 0.00119968 0.00000000 +3 +Lattice="2.30581526 0.0 2.30581526 2.30581526 -0.0 -2.30581526 -2.30581526 6.440980485 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758586910618 REF_stress="-0.00031125543155261415 0.0008217510656035093 -0.00031125543155261415 0.0 -0.0 0.0" REF_cohesion_energy=-12.332850014518044 pbc="T T T" +Sn 2.30581461 1.88414642 0.00000000 -0.00000000 -0.00867027 0.00000000 +Sn -0.00000065 4.55683406 0.00000000 0.00000000 0.00867027 -0.00000000 +Au -0.00000065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.493000758 -0.0 2.493000758 2.493000758 0.0 -2.493000758 -0.0 3.52557262 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.650811464095 REF_stress="8.263418536795066e-06 1.5608679458390678e-05 8.263418536795066e-06 -0.0 0.0 -0.0" REF_cohesion_energy=-8.216943987996274 pbc="T T T" +Ho 2.49300005 1.76278631 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.442863121 0.0 -2.442863121 0.0 -3.454734076 -0.0 -3.126479607 1.727367038 5.569342728" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.887164947161 REF_stress="-0.00014965969127751064 -5.7843929757565454e-05 -0.00014965969127751064 -0.0 9.273391913514463e-05 0.0" REF_cohesion_energy=-8.907777204060949 pbc="T T T" +Tl -2.83590572 -1.72736704 0.39304329 -0.02645562 -0.00000000 0.02645562 +Tl -5.40416982 -1.72736704 2.96130739 0.02645562 0.00000000 -0.02645562 +Au -2.89860621 0.00000000 2.89860690 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.294262677 -0.0 -2.294262677 2.294262677 -2.294262677 -0.0 -2.65403768 -2.65403768 2.65403768" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.7801573305605 REF_stress="0.00017353178927269637 0.00017353178927269637 0.00017353178927269637 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-12.984361833180628 pbc="T T T" +Au -1.75766238 -1.75766238 -0.53659964 0.00205328 0.00205328 -0.00205328 +Au -2.54581051 -2.54581051 2.54581116 -0.00205328 -0.00205328 0.00205328 +N -1.00460511 -3.29886779 1.00460576 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.993608644 0.0 -1.993608644 1.993608644 -1.993608644 -0.0 -3.946673898 -3.946673898 3.946673898" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.536943039904 REF_stress="0.00022770308856946402 0.00022770308856946402 0.00022770308856946402 -8.079787013755175e-05 -8.079787013755175e-05 8.079787013755175e-05" REF_cohesion_energy=-10.71090659559377 pbc="T T T" +Li -1.96657981 -3.96018789 1.96657981 0.00000000 -0.00000000 0.00000000 +Au -2.06435003 -2.06434947 0.07074138 -0.00420452 -0.00420452 0.00420452 +Au -3.86241823 -3.86241767 3.86241823 0.00420452 0.00420452 -0.00420452 +2 +Lattice="1.909316142 -0.0 1.909316142 1.909316142 -1.909316142 0.0 5.571769741 3.662453599 -3.662453599" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4563.462271299111 REF_stress="-0.00024606624087345305 -0.00024606624087345305 -0.00024606624087345305 -3.029920130158191e-05 -3.029920130158191e-05 3.029920130158191e-05" REF_cohesion_energy=-3.4368815855114008 pbc="T T T" +Au 4.69520053 0.87656932 -0.87656932 0.00000000 -0.00000000 -0.00000000 +Ne -0.00000049 0.00000059 -0.00000059 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.591641918 0.0 2.591641918 2.591641918 0.0 -2.591641918 -2.591641918 4.778741878 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.207809427525 REF_stress="0.0001615957402751035 0.00012670575089752432 0.0001615957402751035 -0.0 0.0 -0.0" REF_cohesion_energy=-8.579876651035192 pbc="T T T" +Au 0.00000000 0.41843488 0.00000000 -0.00000000 0.00163574 -0.00000000 +Au 2.59164192 1.17447970 0.00000000 0.00000000 -0.00163574 0.00000000 +Br 0.00000000 3.18582823 0.00000000 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.560733963 0.0 -2.560733963 0.0 -3.621424753 -0.0 -1.734648859 1.810712377 4.295382822" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267606376012 REF_stress="-0.00016618652835110077 -0.00024790255610385197 -0.00016618652835110077 0.0 -8.17160277527512e-05 -0.0" REF_cohesion_energy=-11.148114708012145 pbc="T T T" +In -2.01001155 0.00000000 2.01001155 0.00000000 0.00000000 -0.00000000 +Au -2.28349774 -1.81071238 -0.27723622 0.01293779 0.00000000 -0.01293779 +Au -0.00187650 0.00000000 0.00187650 -0.01293779 -0.00000000 0.01293779 +3 +Lattice="-1.985884721 -0.0 -1.985884721 1.985884721 -1.985884721 0.0 -3.987251977 -3.987251977 3.987251977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4850.918929829938 REF_stress="-0.0001368054846647183 -0.0001368054846647183 -0.0001368054846647183 0.00012027864759112817 0.00012027864759112817 -0.00012027864759112817" REF_cohesion_energy=-10.883367704897864 pbc="T T T" +Au -1.99104511 -1.99104511 0.00516095 -0.00000000 0.00000000 0.00000000 +O -3.43908204 -3.43908204 3.43908260 0.00017998 0.00017998 -0.00017998 +O -2.54437543 -4.53026016 2.54437600 -0.00017998 -0.00017998 0.00017998 +3 +Lattice="-2.406141539 -0.0 -2.406141539 -0.0 -3.402749345 0.0 -2.40090372 1.701374673 4.807045258" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717513888387 REF_stress="-8.079787013755175e-05 -4.5907880759972583e-05 -8.079787013755175e-05 0.0 2.9381043686382456e-05 -0.0" REF_cohesion_energy=-15.77254753568559 pbc="T T T" +Nd 0.19912527 0.00000000 -0.19912527 -0.00008973 0.00000000 0.00008973 +Nd -2.60177593 0.00000000 2.60177593 0.00008973 -0.00000000 -0.00008973 +Au -2.40439610 -1.70137467 -0.00174544 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.682386518 -2.854e-06 2.682387529 2.682386518 -2.854e-06 -2.682387529 -2.682383338 4.798438398 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.968330690778 REF_stress="0.0009291755065818451 -0.0019244583614580508 0.0009291755065818451 0.0 0.0 -0.0" REF_cohesion_energy=-6.980790597878695 pbc="T T T" +Na 2.68238673 1.46553406 0.00000000 0.00000000 0.04038046 0.00000000 +Na 0.00000145 3.33290134 0.00000000 -0.00000000 -0.04038046 -0.00000000 +Au 2.68238894 4.79843405 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.746653075 -0.0 2.746653075 2.746653075 0.0 -2.746653075 -2.746653075 4.428336204 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.79406367112 REF_stress="-0.00018179520780949143 -0.00011476970189993147 -0.00018179520780949143 0.0 0.0 -0.0" REF_cohesion_energy=-11.84566127582002 pbc="T T T" +Tb 2.74665230 1.28121050 0.00000000 0.00000000 -0.00081633 -0.00000000 +Tb -0.00000078 3.14712570 0.00000000 -0.00000000 0.00081633 0.00000000 +Au -0.00000078 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.599689183 -0.0 2.599689183 2.599689183 -0.0 -2.599689183 -2.599689183 4.531321181 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.107073728588 REF_stress="-4.498972314477313e-05 -0.00027269281171423716 -4.498972314477313e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.957716552788042 pbc="T T T" +Tb 0.00000000 3.02088191 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 2.59968918 4.54360415 0.00000000 0.00000000 0.01873871 -0.00000000 +Au 2.59968918 1.49815968 0.00000000 -0.00000000 -0.01873871 0.00000000 +3 +Lattice="-2.137314173 -0.0 -2.137314173 0.0 -3.992312091 -0.0 -3.222073847 1.996156045 5.359388019" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4456.435137788181 REF_stress="2.66265708407841e-05 -0.00012578759328232489 2.66265708407841e-05 -0.0 -2.2035782764786838e-05 0.0" REF_cohesion_energy=-9.83384237788141 pbc="T T T" +Te -0.15934214 -0.00000006 0.15934226 -0.00377541 -0.00000000 0.00377541 +Te -2.70114503 -0.00000006 2.70114515 0.00377541 0.00000000 -0.00377541 +Au -2.49890067 -1.99615611 0.36158662 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.942390313 -0.0 -2.942390313 2.942390313 -2.942390313 0.0 -2.932289804 -2.932289804 2.932289804" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4457.614099021883 REF_stress="-0.00018363152303989033 -0.00018363152303989033 -0.00018363152303989033 -2.2953940379986292e-05 -2.2953940379986292e-05 2.2953940379986292e-05" REF_cohesion_energy=-11.012803611582967 pbc="T T T" +Te -0.12759318 -0.12759318 0.12759318 0.01451028 0.01451028 -0.01451028 +Te -0.84646937 -3.78885968 0.84646937 -0.01451028 -0.01451028 0.01451028 +Au -1.95822643 -1.95822643 -0.98416388 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.774422592 0.0 -2.774422592 2.774422592 -2.774422592 -0.0 -3.007288196 -3.007288196 3.007288196" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12549.150879511937 REF_stress="0.000180877050194292 0.000180877050194292 0.000180877050194292 1.3772364227991774e-05 1.3772364227991774e-05 -1.3772364227991774e-05" REF_cohesion_energy=-8.795101593335858 pbc="T T T" +Au -1.85851422 -1.85851422 -0.91590719 0.00013061 0.00013061 -0.00013061 +Au -2.84314345 -0.06872085 -2.70570056 -0.00013061 -0.00013061 0.00013061 +I -1.08005034 -3.85447293 1.08005152 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.024902487 0.0 -2.024902487 2.024902487 -2.024902487 0.0 -4.250955194 -4.250955194 4.250955194" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7595.075001772815 REF_stress="8.722497344394792e-05 8.722497344394792e-05 8.722497344394792e-05 0.00019924020249828103 0.00019924020249828103 -0.00019924020249828103" REF_cohesion_energy=-24.140338078515015 pbc="T T T" +Ta -0.03008109 -0.03008109 0.03008109 0.01779486 0.01779486 -0.01779486 +Ta -2.12892116 -4.15382365 2.12892116 -0.01779486 -0.01779486 0.01779486 +Au -2.09195237 -2.09195237 0.06704988 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.271039294 0.0 2.271039294 2.271039294 -0.0 -2.271039294 -2.271039294 5.769856907 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.832965827294 REF_stress="0.00011476970189993147 -0.00023963913756705688 0.00011476970189993147 0.0 -0.0 0.0" REF_cohesion_energy=-20.656406717994287 pbc="T T T" +Hf 2.27103865 1.86804550 0.00000000 0.00000000 0.00207925 -0.00000000 +Hf -0.00000064 3.90181140 0.00000000 -0.00000000 -0.00207925 0.00000000 +Au -0.00000064 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.30178993 0.0 -2.30178993 2.30178993 -2.30178993 -0.0 -3.961815673 -3.961815673 3.961815673" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.19097390245 REF_stress="-0.00021943967003266895 -0.00021943967003266895 -0.00021943967003266895 2.66265708407841e-05 2.66265708407841e-05 -2.66265708407841e-05" REF_cohesion_energy=-19.87678519314977 pbc="T T T" +Zr -2.33325951 -0.03147023 -2.27031905 -0.02863360 -0.02863360 0.02863360 +Zr -1.84247539 -4.14426597 1.84247669 0.02863360 0.02863360 -0.02863360 +Au -2.08786745 -2.08786810 -0.21392118 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.28915945 -0.0 2.28915945 2.28915945 0.0 -2.28915945 -2.28915945 4.279506844 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.277371689004 REF_stress="3.580814699277862e-05 -0.00014139627274071558 3.580814699277862e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.975610756684546 pbc="T T T" +Li 2.28915880 1.34136242 0.00000000 0.00000000 0.00929300 0.00000000 +Li -0.00000065 2.93814685 0.00000000 -0.00000000 -0.00929300 -0.00000000 +Au -0.00000065 4.27950805 2.28915945 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.01168266 0.0 2.01168266 2.01168266 0.0 -2.01168266 -2.01168266 6.178964665 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.795972139718 REF_stress="-0.00010007918005674023 0.00012670575089752432 -0.00010007918005674023 0.0 0.0 -0.0" REF_cohesion_energy=-10.561485197018555 pbc="T T T" +Ag 2.01168209 2.06646440 0.00000000 -0.00000000 0.00106598 -0.00000000 +Ag -0.00000057 4.11250026 0.00000000 0.00000000 -0.00106598 0.00000000 +Au -0.00000057 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.005028979 0.0 2.005028979 2.005028979 -2.005028979 -0.0 3.519980383 1.514951404 -1.514951404" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.272897427402 REF_stress="-6.886182113995888e-05 -6.886182113995888e-05 -6.886182113995888e-05 7.345260921595614e-05 7.345260921595614e-05 -7.345260921595614e-05" REF_cohesion_energy=-7.817154973722609 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 3.76501917 -0.24503879 0.24503879 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.256995257 -0.0 -2.256995257 2.256995257 -2.256995257 0.0 -3.968517775 -3.968517775 3.968517775" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.119085863163 REF_stress="-7.712523967675394e-05 -7.712523967675394e-05 -7.712523967675394e-05 -3.672630460797807e-05 -3.672630460797807e-05 3.672630460797807e-05" REF_cohesion_energy=-4.855556678263383 pbc="T T T" +Hg -2.11228505 -2.11228505 -0.14470957 -0.00314292 -0.00314292 0.00314292 +Hg -3.93140442 -3.93140442 3.93140506 0.00314292 0.00314292 -0.00314292 +Au -1.89334711 -4.15034237 1.89334775 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.349392269 -0.0 -2.349392269 -0.0 -3.322777065 0.0 -0.960397109 1.661388532 3.309789378" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4851.743721841165 REF_stress="0.00014506890320151335 0.00013221469658872105 0.00014506890320151335 -0.0 2.7544728455983548e-06 0.0" REF_cohesion_energy=-11.70815971612501 pbc="T T T" +Au -1.88639380 -1.66138906 -0.46299748 -0.00000000 0.00000000 0.00000000 +O -3.24263867 -1.66138906 0.89324739 -0.00057541 0.00000000 0.00057541 +O -1.49054604 -0.00000052 1.49054703 0.00057541 -0.00000000 -0.00057541 +3 +Lattice="-2.140462446 -0.0 -2.140462446 2.140462446 -2.140462446 -0.0 -3.665923082 -3.665923082 3.665923082" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.0811933262 REF_stress="-0.0001652683707359013 -0.0001652683707359013 -0.0001652683707359013 -5.5089456911967096e-06 -5.5089456911967096e-06 5.5089456911967096e-06" REF_cohesion_energy=-11.350547843599998 pbc="T T T" +Ga -1.73046144 -3.87092328 1.73046144 0.00000000 -0.00000000 -0.00000000 +Au -1.98921809 -1.98921748 -0.15124436 0.00402043 0.00402043 -0.00402043 +Au -3.61216724 -3.61216664 3.61216724 -0.00402043 -0.00402043 0.00402043 +3 +Lattice="2.052237968 -0.0 2.052237968 2.052237968 -0.0 -2.052237968 -2.052237968 6.038397448 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9405.110999257848 REF_stress="4.5907880759972583e-05 8.997944628954627e-05 4.5907880759972583e-05 0.0 0.0 -0.0" REF_cohesion_energy=-18.46851143254753 pbc="T T T" +Ta 0.00000000 4.02559879 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.05223797 5.98303770 0.00000000 -0.00000000 -0.00020183 -0.00000000 +Au 2.05223797 2.06815988 0.00000000 0.00000000 0.00020183 0.00000000 +3 +Lattice="2.405964718 -0.0 2.405964718 2.405964718 -0.0 -2.405964718 -2.405964718 5.095867158 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717508582165 REF_stress="-0.00023963913756705688 -0.00035991778515818507 -0.00023963913756705688 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.772542229464307 pbc="T T T" +Nd 2.40596404 1.97975905 0.00000000 0.00000000 0.00467272 -0.00000000 +Nd -0.00000068 3.11610811 0.00000000 -0.00000000 -0.00467272 0.00000000 +Au -0.00000068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.371388666 0.0 2.371388666 2.371388666 0.0 -2.371388666 -0.0 3.353651273 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675503078925 REF_stress="0.0003461454209301933 0.0003461454209301933 0.0003461454209301933 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.364265017525213 pbc="T T T" +Sc 2.37138799 1.67682564 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.971850593 -0.0 1.971850593 1.971850593 0.0 -1.971850593 -1.971850593 4.377096789 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4851.115489764666 REF_stress="-8.5388658213549e-05 -7.896155490715285e-05 -8.5388658213549e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.079927639625566 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +O 1.97185059 1.18426077 0.00000000 0.00000000 0.00120662 0.00000000 +O 0.00000000 3.19283602 0.00000000 -0.00000000 -0.00120662 -0.00000000 +3 +Lattice="-1.870080179 1e-09 -1.870080027 -3e-09 -4.251168404 1e-09 -2.077577672 2.125584197 3.947657547" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.843165992984 REF_stress="-1.0099733767193969e-05 6.886182113995888e-05 -1.0099733767193969e-05 -0.0 4.0398935068775876e-05 0.0" REF_cohesion_energy=-26.912434468883475 pbc="T T T" +W -3.93727430 -2.12558420 2.06719690 -0.00064432 0.00000051 0.00064560 +W -2.01879202 -0.00000001 2.01879527 0.00064406 -0.00000051 -0.00064535 +Au -1.93924438 -2.12558420 0.06916735 0.00000026 0.00000000 -0.00000026 +3 +Lattice="-2.296139084 0.0 -2.296139084 2.296139084 -2.296139084 -0.0 -2.683826244 -2.683826244 2.683826244" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7561.011991861743 REF_stress="2.4790255610385195e-05 2.4790255610385195e-05 2.4790255610385195e-05 2.1117625149587388e-05 2.1117625149587388e-05 -2.1117625149587388e-05" REF_cohesion_energy=-13.272855339502712 pbc="T T T" +B -1.02383903 -3.31997746 1.02383903 -0.00000000 0.00000000 0.00000000 +Au -1.82264874 -1.82264809 -0.47349034 0.00013550 0.00013550 -0.00013550 +Au -4.81730748 -2.52116775 0.22502931 -0.00013550 -0.00013550 0.00013550 +3 +Lattice="-1.980732909 0.0 -1.980732909 0.0 -2.79961846 -0.0 -3.920069482 1.39980923 5.900802391" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.502978251653 REF_stress="-3.488998937757916e-05 -0.00030115569778542016 -3.488998937757916e-05 0.0 0.00013221469658872105 -0.0" REF_cohesion_energy=-10.838293463923037 pbc="T T T" +Au -2.57241414 -1.39980923 0.59168208 0.00249371 0.00000000 -0.00249371 +Au -0.05476433 0.00000000 0.05476517 -0.00249371 -0.00000000 0.00249371 +Se -3.27362398 0.00000000 3.27362482 0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.308364068 -0.0 2.308364068 2.308364068 0.0 -2.308364068 -2.308364068 5.76323136 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.842202455512 REF_stress="8.997944628954627e-05 0.00028003807263583276 8.997944628954627e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.5280137462114 pbc="T T T" +Zr 2.30836342 1.84107623 0.00000000 0.00000000 0.00810386 0.00000000 +Zr -0.00000065 3.92215513 0.00000000 -0.00000000 -0.00810386 -0.00000000 +Au -0.00000065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.825709611 -8.88e-07 2.825710055 2.825710055 -2.825709611 -8.88e-07 3.767613658 0.941904491 -0.941903159" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6249.770013321203 REF_stress="0.00016067758265990404 0.00016067758265990404 0.00016067758265990404 -0.0 -0.0 0.0" REF_cohesion_energy=-8.414778411502994 pbc="T T T" +Sb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 4.70951666 -0.94190300 0.94190300 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.565068576 -0.0 2.565068576 2.565068576 0.0 -2.565068576 -2.565068576 10.506144956 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.803989156699 REF_stress="-9.365207675034407e-05 -4.4071565529573677e-05 -9.365207675034407e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-0.9390874349992373 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Xe 2.56506858 2.97306763 0.00000000 -0.00000000 0.01930076 0.00000000 +Xe 0.00000000 7.53307733 0.00000000 0.00000000 -0.01930076 -0.00000000 +3 +Lattice="-1.960495865 0.0 -1.960495865 0.0 -3.738452802 -0.0 -1.986067607 1.869226401 3.946563472" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8867.065320597854 REF_stress="4.958051122077039e-05 -9.089760390474572e-05 4.958051122077039e-05 0.0 -0.00016985915881189857 -0.0" REF_cohesion_energy=-22.330294251154555 pbc="T T T" +Ru -3.86996998 -1.86922803 1.90947495 0.00157634 0.00000000 -0.00157634 +Ru -2.05413708 -0.00000163 2.05413792 -0.00157634 -0.00000000 0.00157634 +Au -1.96901973 -1.86922803 0.00852470 0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.991564152 0.0 1.991564152 1.991564152 0.0 -1.991564152 -1.991564152 6.809742466 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.22315499131 REF_stress="-0.00022494861572386565 2.66265708407841e-05 -0.00022494861572386565 0.0 0.0 0.0" REF_cohesion_energy=-9.55422896671007 pbc="T T T" +Na 0.00000000 4.53982812 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.03776946 0.00000000 0.00000000 -0.01442132 -0.00000000 +Au 1.99156415 2.23214431 0.00000000 -0.00000000 0.01442132 0.00000000 +2 +Lattice="2.287139475 -7.19e-07 2.287139834 2.287139834 -2.287139475 -7.19e-07 3.049519528 0.762380412 -0.762379334" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4008.94920871927 REF_stress="-0.00026626570840784103 -0.00026626570840784103 -0.00026626570840784103 -0.0 -0.0 0.0" REF_cohesion_energy=-9.270183873989936 pbc="T T T" +Au 3.81189877 -0.76237924 0.76237924 -0.00000000 -0.00000000 0.00000000 +N -0.00000065 0.00000065 -0.00000065 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.587711854 -0.0 -2.587711854 2.587711854 -2.587711854 -0.0 -5.982369537 -5.982369537 5.982369537" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.987448442776 REF_stress="-0.00025892044748624537 -0.00025892044748624537 -0.00025892044748624537 -6.151656021836326e-05 -6.151656021836326e-05 6.151656021836326e-05" REF_cohesion_energy=-1.1225467210770148 pbc="T T T" +Au -2.85669390 -2.85669390 0.26898314 -0.00000000 0.00000000 0.00000000 +Xe -0.12609522 -0.12609522 0.12609632 -0.00250194 -0.00250194 0.00250194 +Xe -2.99958073 -5.58729258 2.99958182 0.00250194 0.00250194 -0.00250194 +3 +Lattice="2.446040077 0.0 2.446040077 2.446040077 0.0 -2.446040077 -2.446040077 6.145007226 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.887464272385 REF_stress="0.00021025809388067445 -0.00030115569778542016 0.00021025809388067445 0.0 0.0 -0.0" REF_cohesion_energy=-8.908076529284699 pbc="T T T" +Tl 2.44603939 5.90625306 0.00000000 0.00000000 -0.01449665 0.00000000 +Tl 2.44603939 2.28708791 0.00000000 -0.00000000 0.01449665 -0.00000000 +Au -0.00000069 4.09667048 0.00000000 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.918067608 -0.0 -1.918067608 -0.0 -3.776826062 0.0 -3.113116652 1.888413031 5.031184259" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.241353708077 REF_stress="-5.50894569119671e-05 -0.0001579231098143057 -5.50894569119671e-05 0.0 -2.66265708407841e-05 -0.0" REF_cohesion_energy=-10.262296088917537 pbc="T T T" +Au -2.31641686 -1.88841373 0.39834979 0.00000000 -0.00000000 -0.00000000 +Se -0.11695202 -0.00000070 0.11695257 0.00067080 -0.00000000 -0.00067080 +Se -2.59781408 -0.00000070 2.59781463 -0.00067080 0.00000000 0.00067080 +2 +Lattice="1.957353722 -0.0 1.957353722 1.957353722 -1.957353722 0.0 4.000154498 2.042800776 -2.042800776" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.327380149517 REF_stress="-0.00016067758265990404 -0.00016067758265990404 -0.00016067758265990404 -0.0002111762514958739 -0.0002111762514958739 0.0002111762514958739" REF_cohesion_energy=-15.209902456616874 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au 3.95743097 0.04272353 -0.04272353 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.538473567 0.0 -2.538473567 2.538473567 -2.538473567 0.0 -3.212207046 -3.212207046 3.212207046" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8825.520636204905 REF_stress="-0.00023596650710625908 -0.00023596650710625908 -0.00023596650710625908 4.3153407914374227e-05 4.3153407914374227e-05 -4.3153407914374227e-05" REF_cohesion_energy=-16.188385872104845 pbc="T T T" +Zr -1.29531467 -3.83378752 1.29531467 0.00000000 -0.00000000 0.00000000 +Au -1.94594164 -1.94594093 -0.59253192 0.00194118 0.00194118 -0.00194118 +Au -3.18316127 -3.18316055 3.18316127 -0.00194118 -0.00194118 0.00194118 +3 +Lattice="-2.15905144 -0.0 -2.15905144 2.15905144 -2.15905144 -0.0 -3.563064793 -3.563064793 3.563064793" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.795382799805 REF_stress="-1.0099733767193969e-05 -1.0099733767193969e-05 -1.0099733767193969e-05 -0.00029197412163342563 -0.00029197412163342563 0.00029197412163342563" REF_cohesion_energy=-12.608781130985335 pbc="T T T" +Al -0.03061452 -2.18966535 -2.12843630 0.00288863 0.00288863 -0.00288863 +Al -1.62507799 -3.78412882 1.62507860 -0.00288863 -0.00288863 0.00288863 +Au -1.90737198 -1.90737137 -0.25167885 0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.110365758 -0.0 2.110365758 2.110365758 0.0 -2.110365758 0.0 2.984508123 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4396.295214496569 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.192900712939263 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +F 2.11036576 1.49225406 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.560640392 -0.0 2.560640392 2.560640392 -0.0 -2.560640392 -2.560640392 4.264303067 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267621614386 REF_stress="-0.00023688466472145852 3.397183176237971e-05 -0.00023688466472145852 0.0 0.0 0.0" REF_cohesion_energy=-11.148129946386689 pbc="T T T" +In 0.00000000 2.84286896 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00316290 0.00000000 0.00000000 0.01332526 0.00000000 +Au 2.56064039 1.41827195 0.00000000 -0.00000000 -0.01332526 -0.00000000 +2 +Lattice="3.431702288 -1.078e-06 3.431702827 3.431702827 -3.431702288 -1.078e-06 4.575603429 1.143901681 -1.143900063" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4403.559912342407 REF_stress="-6.243471783356271e-05 -6.243471783356271e-05 -6.243471783356271e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-4.917555569287288 pbc="T T T" +Rb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 5.71950427 -1.14390084 1.14390084 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.503532311 0.0 2.503532311 2.503532311 0.0 -2.503532311 -2.503532311 4.35807118 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.744912147986 REF_stress="7.98797125223523e-05 -7.620708206155449e-05 7.98797125223523e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-17.412661815185857 pbc="T T T" +Zr 0.00000000 2.90538079 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.01440457 0.00000000 -0.00000000 0.03936899 0.00000000 +Au 2.50353231 1.43828583 0.00000000 0.00000000 -0.03936899 -0.00000000 +3 +Lattice="-2.011655781 0.0 -2.011655781 -0.0 -4.084496091 0.0 -2.038320048 2.042248046 4.049975829" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.82076034985 REF_stress="-1.652683707359013e-05 -0.00017169547404229747 -1.652683707359013e-05 -0.0 -0.00011201522905433311 0.0" REF_cohesion_energy=-10.586273407150657 pbc="T T T" +Ag -4.04887987 -2.04224805 2.03722466 -0.00094642 0.00000000 0.00094642 +Ag -2.03052678 0.00000000 2.03052735 0.00094642 -0.00000000 -0.00094642 +Au -2.02054330 -2.04224805 0.00888809 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.051503537 0.0 -3.051503537 3.051503537 -3.051503537 0.0 -2.093191124 -2.093191124 2.093191124" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22129.86889172675 REF_stress="0.0006390377001788184 0.0006390377001788184 0.0006390377001788184 -0.0006307742816420234 -0.0006307742816420234 0.0006307742816420234" REF_cohesion_energy=-12.800493212849688 pbc="T T T" +Gd 0.39189543 0.39189543 -0.39189543 -0.04935053 -0.04935053 0.04935053 +Gd -0.77018889 -3.82169243 0.77018889 0.04935053 0.04935053 -0.04935053 +Au -1.71489850 -1.71489850 -1.33660504 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.736061093 0.0 -2.736061093 2.736061093 -2.736061093 0.0 -2.691413914 -2.691413914 2.691413914" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4916.479553716283 REF_stress="-0.0001863859958854887 -0.0001863859958854887 -0.0001863859958854887 -0.00011109707143913366 -0.00011109707143913366 0.00011109707143913366" REF_cohesion_energy=-11.500496097122777 pbc="T T T" +Au -1.80915795 -1.80915795 -0.92690237 -0.00000000 0.00000000 0.00000000 +Se -0.10088265 -0.10088265 0.10088342 -0.00075925 -0.00075925 0.00075925 +Se -0.78137216 -3.51743325 0.78137293 0.00075925 0.00075925 -0.00075925 +3 +Lattice="-2.521758061 0.0 -2.521758061 2.521758061 -2.521758061 -0.0 -3.315711552 -3.315711552 3.315711552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.814451407557 REF_stress="9.916102244154078e-05 9.916102244154078e-05 9.916102244154078e-05 4.866235360557094e-05 4.866235360557094e-05 -4.866235360557094e-05" REF_cohesion_energy=-14.898441830657248 pbc="T T T" +Pm -2.35186286 0.16989413 -2.69165148 0.00219829 0.00219829 -0.00219829 +Pm -1.53978116 -4.06154029 1.53978294 -0.00219829 -0.00219829 0.00219829 +Au -1.94582201 -1.94582308 -0.57593427 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.238014771 -0.0 -2.238014771 0.0 -3.843407543 -0.0 -2.924606081 1.921703771 5.162620852" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8760.878963065034 REF_stress="-0.0007152447822403728 0.003280577159107641 -0.0007152447822403728 0.0 -0.0037047659773297875 -0.0" REF_cohesion_energy=-12.285263897732875 pbc="T T T" +Sb -0.15532047 0.00000000 0.15532047 0.01646097 0.00000000 -0.01646097 +Sb -2.54042107 0.00000000 2.54042107 -0.01646097 -0.00000000 0.01646097 +Au -2.46687816 -1.92170377 0.22886339 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-1.931812701 0.0 -1.931812701 1.931812701 -1.931812701 0.0 -3.635625939 -3.635625939 3.635625939" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.748264489392 REF_stress="-0.0003029920130158191 -0.0003029920130158191 -0.0003029920130158191 -0.0001368054846647183 -0.0001368054846647183 0.0001368054846647183" REF_cohesion_energy=-12.619433716890853 pbc="T T T" +Cu -3.57964205 -3.57964205 3.57964205 -0.00132052 -0.00132052 0.00132052 +Cu -1.83579622 -3.76760892 1.83579622 0.00132052 0.00132052 -0.00132052 +Au -1.85581251 -1.85581251 -0.07600019 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.477236059 -0.0 2.477236059 2.477236059 -0.0 -2.477236059 -2.477236059 5.118849225 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.134329010572 REF_stress="0.0002736109693294366 -0.0001009973376719397 0.0002736109693294366 -0.0 0.0 -0.0" REF_cohesion_energy=-11.644476714373013 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.47723606 1.88506166 0.00000000 0.00000000 0.00810566 0.00000000 +Au 0.00000000 3.23378756 0.00000000 -0.00000000 -0.00810566 -0.00000000 +3 +Lattice="2.416763938 0.0 2.416763938 2.416763938 0.0 -2.416763938 -2.416763938 4.40778049 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614339627679 REF_stress="0.00018546783827028926 1.8363152303989035e-05 0.00018546783827028926 -0.0 0.0 -0.0" REF_cohesion_energy=-10.93237020919878 pbc="T T T" +Mg 0.00000000 2.93852124 0.00000000 0.00000000 -0.00000000 0.00000000 +Au 2.41676394 4.36292087 0.00000000 -0.00000000 0.00593051 -0.00000000 +Au 2.41676394 1.51412161 0.00000000 0.00000000 -0.00593051 0.00000000 +2 +Lattice="3.129842644 -9.84e-07 3.129843136 3.129843136 -3.129842644 -9.84e-07 4.173123683 1.04328153 -1.043280055" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4692.3800342693 REF_stress="-5.417129929676765e-05 -5.417129929676765e-05 -5.417129929676765e-05 0.0 0.0 -0.0" REF_cohesion_energy=-6.8709848411399435 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 5.21640473 -1.04328105 1.04328105 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.832333533 -0.0 -2.832333533 2.832333533 -2.832333533 0.0 -2.668929955 -2.668929955 2.668929955" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.642383917355 REF_stress="0.0001065062833631364 0.0001065062833631364 0.0001065062833631364 -7.345260921595614e-05 -7.345260921595614e-05 7.345260921595614e-05" REF_cohesion_energy=-12.17037835555493 pbc="T T T" +Sb -0.83517439 -3.66750712 0.83517439 -0.00000000 0.00000000 0.00000000 +Au -1.81667225 -1.81667144 -1.01566129 -0.01834662 -0.01834662 0.01834662 +Au -0.01708010 -0.01707930 0.01708010 0.01834662 0.01834662 -0.01834662 +3 +Lattice="-1.961747675 0.0 -1.961747675 -0.0 -4.125499919 0.0 -2.012857415 2.06274996 3.97460509" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.157009081719 REF_stress="7.528892444635504e-05 -0.00015149600650790954 7.528892444635504e-05 -0.0 -0.00020383099057427826 0.0" REF_cohesion_energy=-18.413405728617363 pbc="T T T" +Mo -1.99582019 0.00000000 1.99582047 -0.00000000 0.00000000 0.00000000 +Au -1.99931869 -2.06274996 0.03757129 -0.00316554 0.00000000 0.00316554 +Au -3.95406937 -2.06274996 1.99232197 0.00316554 -0.00000000 -0.00316554 +3 +Lattice="-2.404191308 0.0 -2.404191308 0.0 -3.400143336 -0.0 -2.334920825 1.700071668 4.739112133" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.719627312516 REF_stress="1.1936048997592873e-05 0.0002644293931774421 1.1936048997592873e-05 0.0 0.00025800228987104596 -0.0" REF_cohesion_energy=-13.116391476014542 pbc="T T T" +Eu 0.17410504 0.00000000 -0.17410504 -0.00133260 -0.00000000 0.00133260 +Eu -2.53211603 0.00000000 2.53211603 0.00133260 0.00000000 -0.00133260 +Au -2.38110115 -1.70007167 -0.02309016 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-3.331253263 -0.0 -3.331253263 3.331253263 -3.331253263 -0.0 -1.945949228 -1.945949228 1.945949228" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.089203148193 REF_stress="-2.1117625149587388e-05 -2.1117625149587388e-05 -2.1117625149587388e-05 -3.672630460797807e-06 -3.672630460797807e-06 3.672630460797807e-06" REF_cohesion_energy=-11.599350851993222 pbc="T T T" +Pb -1.75906764 -1.75906764 -1.57218468 -0.00000000 0.00000000 0.00000000 +Au -1.62162461 -1.62162461 1.62162556 0.00000103 0.00000103 -0.00000103 +Au -0.51120663 -3.84245989 0.51120757 -0.00000103 -0.00000103 0.00000103 +3 +Lattice="2.131951375 -0.0 2.131951375 2.131951375 -0.0 -2.131951375 -2.131951375 5.955126139 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.893584455398 REF_stress="0.0001028336529023386 0.00016251389789030294 0.0001028336529023386 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.116858094697818 pbc="T T T" +Ge 2.13195077 1.85975157 0.00000000 -0.00000000 -0.00192216 -0.00000000 +Ge -0.00000060 4.09537457 0.00000000 0.00000000 0.00192216 0.00000000 +Au 2.13195077 0.00000000 -2.13195138 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.078022014 -0.0 -2.078022014 0.0 -3.421454379 0.0 -2.294960063 1.71072719 4.372982077" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.146352770123 REF_stress="-0.002593795262938451 -0.0008851039410522714 -0.002593795262938451 -0.0 -0.002699383388686388 -0.0" REF_cohesion_energy=-9.94444914772248 pbc="T T T" +Zn -2.22264787 0.00000000 2.22264787 -0.00000000 0.00000000 0.00000000 +Au -2.22446788 -1.71072719 0.14644587 -0.09863446 0.00000000 0.09863446 +Au -4.29884987 -1.71072719 2.22082786 0.09863446 -0.00000000 -0.09863446 +3 +Lattice="2.616492294 0.0 2.616492294 2.616492294 0.0 -2.616492294 -2.616492294 4.58851428 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.204715147034 REF_stress="-0.00024973887133425085 -0.00021760335480227008 -0.00024973887133425085 -0.0 -0.0 0.0" REF_cohesion_energy=-14.55707599253401 pbc="T T T" +Nd 0.00000000 3.05901053 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.02424565 0.00000000 0.00000000 -0.00013190 -0.00000000 +Au 2.61649229 1.50526112 0.00000000 -0.00000000 0.00013190 0.00000000 +2 +Lattice="2.511467098 0.0 2.511467098 2.511467098 0.0 -2.511467098 0.0 3.551771514 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12372.815632234595 REF_stress="8.079787013755175e-05 8.17160277527512e-05 8.079787013755175e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-8.955628990295736 pbc="T T T" +Eu 2.51146639 1.77588576 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.980875623 -0.0 -1.980875623 1.980875623 -1.980875623 -0.0 -3.995749262 -3.995749262 3.995749262" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10040.023956083587 REF_stress="-7.98797125223523e-05 -7.98797125223523e-05 -7.98797125223523e-05 3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=-16.48128693208855 pbc="T T T" +Ru -2.00354208 -3.98441715 2.00354208 0.00000000 -0.00000000 -0.00000000 +Au -2.02546902 -2.02546846 0.04459340 -0.00015787 -0.00015787 0.00015787 +Au -3.96249077 -5.94336583 1.98161515 0.00015787 0.00015787 -0.00015787 +3 +Lattice="-2.566331602 -0.0 -2.566331602 -0.0 -3.629340404 0.0 -5.755028888 1.814670202 8.32136049" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.811882770986 REF_stress="0.00014965969127751064 0.00011293338666953257 0.00014965969127751064 -0.0 -3.764446222317752e-05 0.0" REF_cohesion_energy=-0.9469810492864781 pbc="T T T" +Au -3.62922994 -1.81467020 1.06290027 -0.00000000 0.00000000 0.00000000 +Xe -0.23774972 0.00000000 0.23775165 0.01490803 -0.00000000 -0.01490803 +Xe -4.45437855 0.00000000 4.45438049 -0.01490803 0.00000000 0.01490803 +3 +Lattice="2.250949468 0.0 2.250949468 2.250949468 -0.0 -2.250949468 -2.250949468 5.634667628 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.7995542287335 REF_stress="0.00012854206612792322 0.0002341301918758602 0.00012854206612792322 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.640221607633066 pbc="T T T" +Cd 2.25094883 1.79395745 0.00000000 0.00000000 -0.00138917 0.00000000 +Cd -0.00000064 3.84071018 0.00000000 -0.00000000 0.00138917 -0.00000000 +Au 2.25094883 0.00000000 -2.25094947 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.502879835 -0.0 -2.502879835 2.502879835 -2.502879835 -0.0 -2.834776886 -2.834776886 2.834776886" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7802.181117984092 REF_stress="3.672630460797807e-06 3.672630460797807e-06 3.672630460797807e-06 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-11.525858430692097 pbc="T T T" +Au -1.81530075 -1.81530075 -0.68757837 -0.00074459 -0.00074459 0.00074459 +Au -2.79869558 -2.79869558 2.79869629 0.00074459 0.00074459 -0.00074459 +S -1.05555825 -3.55843809 1.05555896 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.922652188 0.0 -1.922652188 0.0 -4.079683152 -0.0 -2.067451524 2.039841576 3.990103711" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9668.670647961431 REF_stress="6.518919067916107e-05 -3.2135516531980806e-05 6.518919067916107e-05 0.0 -2.3872097995185745e-05 -0.0" REF_cohesion_energy=-17.547405689530933 pbc="T T T" +Tc -2.01918463 0.00000000 2.01918463 0.00000000 0.00000000 -0.00000000 +Au -1.99242713 -2.03984158 0.06977494 0.00202423 0.00000000 -0.00202423 +Au -3.96859431 -2.03984158 2.04594213 -0.00202423 -0.00000000 0.00202423 +3 +Lattice="-2.751249471 0.0 -2.751249471 2.751249471 -2.751249471 0.0 -2.900568114 -2.900568114 2.900568114" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4641.545712274219 REF_stress="-0.00015333232173830844 -0.00015333232173830844 -0.00015333232173830844 -6.059840260316382e-05 -6.059840260316382e-05 6.059840260316382e-05" REF_cohesion_energy=-7.7890662792788135 pbc="T T T" +Au -1.88393918 -1.88393918 -0.86730951 -0.00000000 0.00000000 0.00000000 +Cl -0.22724445 -0.22724445 0.22724523 0.02779208 0.02779208 -0.02779208 +Cl -0.78938445 -3.54063392 0.78938523 -0.02779208 -0.02779208 0.02779208 +3 +Lattice="2.055640195 0.0 2.055640195 2.055640195 0.0 -2.055640195 -2.055640195 5.797544427 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.6338994273365 REF_stress="0.00028371070309663056 -0.00015057784889271008 0.00028371070309663056 0.0 -0.0 0.0" REF_cohesion_energy=-12.44729775851647 pbc="T T T" +Al 2.05563961 1.87785480 0.00000000 -0.00000000 0.00336429 -0.00000000 +Al -0.00000058 3.91968963 0.00000000 0.00000000 -0.00336429 0.00000000 +Au -0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.954413767 0.0 -1.954413767 0.0 -3.998823472 -0.0 -2.048562672 1.999411736 4.002976439" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.719152235009 REF_stress="0.00025524781702544757 4.590788075997259e-06 0.00025524781702544757 -0.0 -0.0003029920130158191 0.0" REF_cohesion_energy=-10.893115790698175 pbc="T T T" +Li -2.01718026 0.00000000 2.01718026 -0.00000000 -0.00000000 0.00000000 +Au -2.01418687 -1.99941174 0.05977311 -0.00638739 -0.00000000 0.00638739 +Au -3.97458742 -1.99941174 2.02017365 0.00638739 0.00000000 -0.00638739 +3 +Lattice="-2.04286473 0.0 -2.04286473 2.04286473 -2.04286473 0.0 -3.463460467 -3.463460467 3.463460467" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.580806494803 REF_stress="-0.00022494861572386565 -0.00022494861572386565 -0.00022494861572386565 -1.652683707359013e-05 -1.652683707359013e-05 1.652683707359013e-05" REF_cohesion_energy=-12.008293389023493 pbc="T T T" +Be -1.62801882 -3.67088269 1.62801882 -0.00000000 0.00000000 0.00000000 +Au -1.97940675 -1.97940588 -0.06345798 0.00149844 0.00149844 -0.00149844 +Au -3.31949563 -3.31949476 3.31949563 -0.00149844 -0.00149844 0.00149844 +2 +Lattice="2.481257106 -0.0 2.481257106 2.481257106 -0.0 -2.481257106 -0.0 3.508988806 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.76941439086 REF_stress="-0.00012027864759112817 -0.00011109707143913366 -0.00012027864759112817 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.731309676757519 pbc="T T T" +Yb 2.48125640 1.75449440 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.542812102 -1.113e-06 3.542812659 3.542812659 -3.542812102 -1.113e-06 4.723748669 1.180937124 -1.180935453" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4593.9535033991515 REF_stress="-0.0002901378064030267 -0.0002901378064030267 -0.0002901378064030267 -0.0 -0.0 0.0" REF_cohesion_energy=-4.999204009771347 pbc="T T T" +Cs 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 5.90468672 -1.18093805 1.18093805 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.820561255 -8.86e-07 2.820561698 2.820561698 -2.820561255 -8.86e-07 3.760749012 0.940188201 -0.940186871" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.5407517321955 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 1.9281309919188485e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.269497958095599 pbc="T T T" +Sn 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.70093598 -0.94018697 0.94018697 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.042438735 -0.0 -2.042438735 -0.0 -4.130427645 0.0 -1.966357676 2.065213823 4.00879641" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.928395216704 REF_stress="0.0002892196487878273 0.00025708413225584645 0.0002892196487878273 -0.0 -7.804339729195339e-05 0.0" REF_cohesion_energy=-18.60862323740548 pbc="T T T" +Nb -1.99171745 0.00000000 1.99171745 -0.00000000 0.00000000 0.00000000 +Au -2.02671995 -2.06521382 -0.01571878 0.00366408 -0.00000000 -0.00366408 +Au -3.99915369 -2.06521382 1.95671495 -0.00366408 0.00000000 0.00366408 +3 +Lattice="2.42198645 0.0 2.42198645 2.42198645 -0.0 -2.42198645 -2.42198645 4.254348426 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7801.7333998334825 REF_stress="6.702550590955998e-05 -0.0002148488819566717 6.702550590955998e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-11.078140280082152 pbc="T T T" +Au 2.42198576 4.24333466 0.00000000 0.00000000 0.00116548 -0.00000000 +Au 2.42198576 1.42912945 0.00000000 -0.00000000 -0.00116548 0.00000000 +S -0.00000069 2.83623205 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.555213628 0.0 2.555213628 2.555213628 -0.0 -2.555213628 -2.555213628 4.41849973 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22055.16625267603 REF_stress="0.00017169547404229747 0.00017169547404229747 0.00017169547404229747 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.312055577829597 pbc="T T T" +Lu 0.00000000 2.94566757 0.00000000 0.00000000 -0.00000000 0.00000000 +Au 2.55521363 4.40685798 0.00000000 0.00000000 -0.00199646 0.00000000 +Au 2.55521363 1.48447717 0.00000000 -0.00000000 0.00199646 -0.00000000 +3 +Lattice="1.959162537 -0.0 1.959162537 1.959162537 -0.0 -1.959162537 -1.959162537 6.322855462 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.587540658336 REF_stress="0.00020291283295907883 0.00014323258797111448 0.00020291283295907883 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.84393730523516 pbc="T T T" +Mo 0.00000000 4.21523679 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.95916254 6.25232284 0.00000000 0.00000000 0.00016198 -0.00000000 +Au 1.95916254 2.17815075 0.00000000 -0.00000000 -0.00016198 0.00000000 +3 +Lattice="2.114292768 0.0 2.114292768 2.114292768 0.0 -2.114292768 -2.114292768 9.162340783 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7979.930348360387 REF_stress="0.00013588732704951885 7.528892444635504e-05 0.00013588732704951885 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.780280089717053 pbc="T T T" +Au 0.00000000 0.60388402 0.00000000 0.00000000 -0.00105544 -0.00000000 +Au 2.11429277 2.45022881 0.00000000 -0.00000000 0.00105544 0.00000000 +Kr 0.00000000 6.10822681 0.00000000 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.346834552 0.0 -2.346834552 0.0 -3.318964908 -0.0 -3.50541722 1.659482454 5.852251771" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4839.301856306434 REF_stress="-7.345260921595614e-05 -9.181576151994517e-06 -7.345260921595614e-05 0.0 6.794366352475943e-05 -0.0" REF_cohesion_energy=-6.396302709754309 pbc="T T T" +Au -2.73302878 -1.65948245 0.38619489 -0.00000000 -0.00000000 0.00000000 +Br -0.33238462 0.00000000 0.33238528 -0.00316246 -0.00000000 0.00316246 +Br -2.78683839 0.00000000 2.78683906 0.00316246 0.00000000 -0.00316246 +3 +Lattice="2.403687138 -0.0 2.403687138 2.403687138 0.0 -2.403687138 -2.403687138 5.002103845 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.71962363898 REF_stress="0.0001882223111158876 -0.00041959803014614944 0.0001882223111158876 0.0 0.0 0.0" REF_cohesion_energy=-13.11638780247813 pbc="T T T" +Eu 2.40368646 1.91461372 0.00000000 0.00000000 -0.00869059 -0.00000000 +Eu -0.00000068 3.08749013 0.00000000 -0.00000000 0.00869059 0.00000000 +Au -0.00000068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.167046419 -0.0 2.167046419 2.167046419 -0.0 -2.167046419 0.0 3.064674293 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6123.022271954206 REF_stress="-0.00014047811512551611 -0.00014323258797111448 -0.00014047811512551611 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.264181290706802 pbc="T T T" +Cr 2.16704581 1.53233715 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.349900406 -0.0 -2.349900406 -0.0 -3.323260411 0.0 -1.916419605 1.661630206 4.266320011" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8001.160914818698 REF_stress="2.2035782764786838e-05 0.00012854206612792322 2.2035782764786838e-05 0.0 0.0001065062833631364 -0.0" REF_cohesion_energy=-12.89245800613844 pbc="T T T" +Al -2.06091376 0.00000000 2.06091376 -0.00000000 0.00000000 0.00000000 +Au -2.26684060 -1.66163021 -0.08305980 0.00290792 -0.00000000 -0.00290792 +Au -4.20488731 -1.66163021 1.85498691 -0.00290792 0.00000000 0.00290792 +3 +Lattice="-3.544295894 0.0 -3.544295894 3.544295894 -3.544295894 0.0 -1.67370942 -1.67370942 1.67370942" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.987918261227 REF_stress="-0.00019924020249828103 -0.00019924020249828103 -0.00019924020249828103 0.00013864179989511721 0.00013864179989511721 -0.00013864179989511721" REF_cohesion_energy=-7.000378168327188 pbc="T T T" +Na -1.63357166 -1.63357166 1.63357166 0.02059865 0.02059865 -0.02059865 +Na 0.02548792 -3.51880797 -0.02548792 -0.02059865 -0.02059865 0.02059865 +Au -1.73933510 -1.73933510 -1.80496079 -0.00000000 0.00000000 0.00000000 +3 +Lattice="1.960727074 0.0 1.960727074 1.960727074 -0.0 -1.960727074 -1.960727074 6.21004656 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.71438839581 REF_stress="-0.0001671046859663002 -9.273391913514463e-05 -0.0001671046859663002 0.0 0.0 0.0" REF_cohesion_energy=-16.495635450910413 pbc="T T T" +Ir 0.00000000 4.14003039 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.96072707 6.16226352 0.00000000 0.00000000 0.00150744 -0.00000000 +Au 1.96072707 2.11779727 0.00000000 -0.00000000 -0.00150744 0.00000000 +3 +Lattice="1.904916931 0.0 1.904916931 1.904916931 -0.0 -1.904916931 -1.904916931 6.605679155 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.829088999882 REF_stress="0.0003443091056997944 0.0002488207137190514 0.0003443091056997944 0.0 -0.0 0.0" REF_cohesion_energy=-26.898357475781268 pbc="T T T" +W 1.90491639 2.18906331 0.00000000 -0.00000000 -0.00451691 0.00000000 +W -0.00000054 4.41661585 0.00000000 0.00000000 0.00451691 -0.00000000 +Au -0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.336807746 0.0 2.336807746 2.336807746 0.0 -2.336807746 -2.336807746 4.169014173 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9861.055118557397 REF_stress="-4.1317092683975326e-05 -0.00015516863696870734 -4.1317092683975326e-05 0.0 0.0 -0.0" REF_cohesion_energy=-16.180257241798245 pbc="T T T" +Cr 0.00000000 2.77934354 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.33680775 4.13310928 0.00000000 -0.00000000 0.00245952 -0.00000000 +Au 2.33680775 1.42557780 0.00000000 0.00000000 -0.00245952 0.00000000 +3 +Lattice="-2.440335327 -0.0 -2.440335327 0.0 -3.451156637 -0.0 -3.018516562 1.725578319 5.458851889" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.561189278815 REF_stress="-6.059840260316382e-05 -0.0001009973376719397 -6.059840260316382e-05 0.0 -4.0398935068775876e-05 0.0" REF_cohesion_energy=-15.203107038716553 pbc="T T T" +Lu -0.18955346 0.00000000 0.18955346 -0.00845096 -0.00000000 0.00845096 +Lu -2.63623684 0.00000000 2.63623684 0.00845096 0.00000000 -0.00845096 +Au -2.63306282 -1.72557832 0.19272749 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="1.975926043 -0.0 1.975926043 1.975926043 -1.975926043 0.0 3.937083876 1.961157832 -1.961157832" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6208.996683632014 REF_stress="-5.417129929676765e-05 -5.417129929676765e-05 -5.417129929676765e-05 0.00019924020249828103 0.00019924020249828103 -0.00019924020249828103" REF_cohesion_energy=-12.894701339213498 pbc="T T T" +Ir 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 3.94446798 -0.00738411 0.00738411 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.174346923 0.0 -2.174346923 0.0 -2.962695673 -0.0 -3.114321293 1.481347837 5.288668216" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.895186389565 REF_stress="0.0 8.079787013755175e-05 0.0 -0.0 -0.00013772364227991775 0.0" REF_cohesion_energy=-13.118460028865229 pbc="T T T" +Ge -0.08730863 0.00000000 0.08730863 -0.00000720 -0.00000000 0.00000720 +Ge -2.71368730 0.00000000 2.71368730 0.00000720 0.00000000 -0.00000720 +Au -2.48767142 -1.48134784 0.31332450 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.682590422 0.0 2.682590422 2.682590422 0.0 -2.682590422 -2.682590422 5.294864508 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.339588347535 REF_stress="3.580814699277862e-05 -1.4690521843191228e-05 3.580814699277862e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.467290123935527 pbc="T T T" +Ba 0.00000000 3.52990967 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.29145621 0.00000000 0.00000000 -0.00091171 -0.00000000 +Au 2.68259042 1.47349862 0.00000000 -0.00000000 0.00091171 0.00000000 +3 +Lattice="2.710942714 -0.0 2.710942714 2.710942714 -0.0 -2.710942714 -2.710942714 4.665210776 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.168535092083 REF_stress="0.00020291283295907883 0.0003158462196286114 0.00020291283295907883 0.0 0.0 -0.0" REF_cohesion_energy=-15.070251804982036 pbc="T T T" +La 0.00000000 3.11014142 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au 2.71094271 4.68827453 0.00000000 -0.00000000 -0.00001003 -0.00000000 +Au 2.71094271 1.53200832 0.00000000 0.00000000 0.00001003 0.00000000 +3 +Lattice="-1.946727206 -0.0 -1.946727206 -0.0 -3.954998513 0.0 -1.968767999 1.977499256 3.915495205" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.579709781243 REF_stress="3.2135516531980806e-05 -9.181576151994517e-06 3.2135516531980806e-05 0.0 -5.32531416815682e-05 -0.0" REF_cohesion_energy=-27.461525047543546 pbc="T T T" +Re -3.87519316 -1.97749763 1.92846651 0.00202346 0.00000000 -0.00202346 +Re -2.00172283 0.00000163 2.00172338 -0.00202346 0.00000000 0.00202346 +Au -1.95407400 -1.97749763 0.00734734 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.350049892 0.0 -3.350049892 3.350049892 -3.350049892 -0.0 -1.869904912 -1.869904912 1.869904912" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13945.072564331085 REF_stress="3.397183176237971e-05 3.397183176237971e-05 3.397183176237971e-05 -0.0 -0.0 0.0" REF_cohesion_energy=7.043279541614538 pbc="T T T" +Ce -0.12992029 -3.47996924 0.12992029 0.00000000 -0.00000000 0.00000000 +Au -1.42833454 -1.42833359 -1.92171536 -0.00000051 -0.00000051 0.00000051 +Au -0.31165103 -0.31165008 0.31165103 0.00000051 0.00000051 -0.00000051 +3 +Lattice="-2.676739134 0.0 -2.676739134 2.676739134 -2.676739134 -0.0 -3.926764911 -3.926764911 3.926764911" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.471285815914 REF_stress="0.00016251389789030294 0.00016251389789030294 0.00016251389789030294 -7.98797125223523e-05 -7.98797125223523e-05 7.98797125223523e-05" REF_cohesion_energy=-14.701387023013922 pbc="T T T" +Y -0.20513700 -0.20513700 0.20513700 -0.03886660 -0.03886660 0.03886660 +Y -1.52046117 -4.19720030 1.52046117 0.03886660 0.03886660 -0.03886660 +Au -2.20116865 -2.20116865 -0.47557048 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.600145942 0.0 -2.600145942 0.0 -3.677163502 -0.0 -1.90898985 1.838581751 4.509135792" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.239233718381 REF_stress="0.00026902018125343936 0.00020658546341987663 0.00026902018125343936 0.0 -6.243471783356271e-05 -0.0" REF_cohesion_energy=-11.803605649780366 pbc="T T T" +Ca -2.13937447 0.00000000 2.13937447 0.00000000 0.00000000 -0.00000000 +Au -2.34483667 -1.83858175 -0.25530927 0.00115391 0.00000000 -0.00115391 +Au -0.02492241 0.00000000 0.02492241 -0.00115391 -0.00000000 0.00115391 +2 +Lattice="1.91455882 0.0 1.91455882 1.91455882 0.0 -1.91455882 0.0 4.316079288 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5603.540525631795 REF_stress="-0.00022311230049346675 -0.0001918949415766854 -0.00022311230049346675 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.91369293079515 pbc="T T T" +Mo 1.91455828 2.15803964 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="1.922102107 -0.0 1.922102107 1.922102107 -0.0 -1.922102107 -0.0 4.432460972 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3928.204497395362 REF_stress="-5.32531416815682e-05 4.6826038375172033e-05 -5.32531416815682e-05 0.0 -0.0 0.0" REF_cohesion_energy=-8.648455936352093 pbc="T T T" +P 1.92210156 2.21623011 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000054 -0.00000038 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.951650969 -9.28e-07 2.951651433 2.951651433 -2.951650969 -9.28e-07 3.935599304 0.983948799 -0.983947408" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11856.592926825928 REF_stress="5.968024498796436e-05 5.968024498796436e-05 5.968024498796436e-05 4.590788075997259e-06 4.590788075997259e-06 -4.590788075997259e-06" REF_cohesion_energy=-8.864884842227184 pbc="T T T" +Sm 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 4.91945085 -0.98385155 0.98385155 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="2.522444893 -0.0 2.522444893 2.522444893 0.0 -2.522444893 -0.0 3.567275966 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4757.823325661669 REF_stress="0.0001900586263462865 0.0001900586263462865 0.0001900586263462865 -0.0 -0.0 0.0" REF_cohesion_energy=-7.504468245168937 pbc="T T T" +Ca 2.52244418 1.78363798 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.592455651 -0.0 -2.592455651 -0.0 -3.66628946 -0.0 -4.21736813 1.83314473 6.809823781" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13885.228833823538 REF_stress="-0.0032668047948796494 0.003915942228825661 -0.0032668047948796494 -0.0 0.0071836651813205095 0.0" REF_cohesion_energy=-6.867589942638006 pbc="T T T" +Au -3.13409207 -1.83314473 0.54163838 -0.00000000 -0.00000000 0.00000000 +I -4.92229229 -1.83314473 2.32983859 0.00778710 0.00000000 -0.00778710 +I -5.56325999 0.00000000 5.56326195 -0.00778710 0.00000000 0.00778710 +3 +Lattice="2.257122077 0.0 2.257122077 2.257122077 0.0 -2.257122077 -2.257122077 6.340262805 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4640.638047721317 REF_stress="0.00026902018125343936 0.0001368054846647183 0.00026902018125343936 0.0 0.0 -0.0" REF_cohesion_energy=-6.88140172637668 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.25712208 1.61062227 0.00000000 0.00000000 -0.00564717 -0.00000000 +Cl 0.00000000 4.72964054 0.00000000 -0.00000000 0.00564717 0.00000000 +3 +Lattice="-1.998819499 0.0 -1.998819499 1.998819499 -1.998819499 0.0 -3.832537173 -3.832537173 3.832537173" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.010099863415 REF_stress="0.0003039101706310185 0.0003039101706310185 0.0003039101706310185 8.722497344394792e-05 8.722497344394792e-05 -8.722497344394792e-05" REF_cohesion_energy=-12.2705284990152 pbc="T T T" +Cu -1.88875171 -3.88757064 1.88875171 0.00000000 -0.00000000 -0.00000000 +Au -2.01554144 -2.01554088 0.01672194 0.00328561 0.00328561 -0.00328561 +Au -3.76078147 -3.76078091 3.76078147 -0.00328561 -0.00328561 0.00328561 +3 +Lattice="1.95142095 0.0 1.95142095 1.95142095 -0.0 -1.95142095 -1.95142095 5.930996058 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.690028882147 REF_stress="0.00028003807263583276 -0.00026259307794704317 0.00028003807263583276 0.0 -0.0 -0.0" REF_cohesion_energy=-22.602834948645977 pbc="T T T" +Ir 1.95142040 2.09319765 0.00000000 -0.00000000 -0.00166016 0.00000000 +Ir -0.00000055 3.83779841 0.00000000 0.00000000 0.00166016 -0.00000000 +Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.629165789 1.05e-07 2.629165757 2.629165789 1.05e-07 -2.629165757 -2.62916591 4.300477516 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.729576320991 REF_stress="-9.457023436554353e-05 -0.00015241416412310898 -9.457023436554353e-05 0.0 0.0 0.0" REF_cohesion_energy=-10.06472647128976 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 2.62916575 1.46444654 0.00000000 0.00000000 -0.00100273 -0.00000000 +Au -0.00000008 2.83603119 0.00000000 -0.00000000 0.00100273 0.00000000 +3 +Lattice="1.938021711 -0.0 1.938021711 1.938021711 0.0 -1.938021711 -1.938021711 5.075904632 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.4154304980775 REF_stress="4.1317092683975326e-05 0.00025892044748624537 4.1317092683975326e-05 0.0 0.0 -0.0" REF_cohesion_energy=-9.894995880282295 pbc="T T T" +H 0.00000000 3.38393587 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.93802171 4.77925927 0.00000000 0.00000000 0.00025942 0.00000000 +Au 1.93802171 1.98861248 0.00000000 -0.00000000 -0.00025942 -0.00000000 +3 +Lattice="-1.974348748 -0.0 -1.974348748 1.974348748 -1.974348748 0.0 -3.803184216 -3.803184216 3.803184216" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.256082305545 REF_stress="9.181576151994517e-05 9.181576151994517e-05 9.181576151994517e-05 7.528892444635504e-05 7.528892444635504e-05 -7.528892444635504e-05" REF_cohesion_energy=-14.48392761044488 pbc="T T T" +Co -1.87734017 -3.85168836 1.87734045 0.00000000 -0.00000000 -0.00000000 +Au -1.99562972 -1.99562916 0.02128125 -0.01389810 -0.01389810 0.01389810 +Au -1.75905063 -5.70774756 3.73339965 0.01389810 0.01389810 -0.01389810 +3 +Lattice="-1.980706674 -0.0 -1.980706674 -0.0 -3.94194263 0.0 -2.034235362 1.970971315 4.014942036" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.440848206765 REF_stress="-4.5907880759972583e-05 -0.00020291283295907883 -4.5907880759972583e-05 0.0 0.00016251389789030294 -0.0" REF_cohesion_energy=-14.4219986221633 pbc="T T T" +Rh -2.01639265 0.00000000 2.01639265 0.00000000 -0.00000000 -0.00000000 +Au -2.01644878 -1.97097132 0.03574210 0.00404846 -0.00000000 -0.00404846 +Au -3.99704320 -1.97097132 2.01633653 -0.00404846 0.00000000 0.00404846 +3 +Lattice="2.719073624 -0.0 2.719073624 2.719073624 -0.0 -2.719073624 -2.719073624 5.479695425 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.33495653028 REF_stress="1.3772364227991774e-05 8.447050059834955e-05 1.3772364227991774e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-15.488701912379838 pbc="T T T" +La 2.71907285 1.67732863 0.00000000 0.00000000 0.00450689 0.00000000 +La -0.00000077 3.80236680 0.00000000 -0.00000000 -0.00450689 -0.00000000 +Au -0.00000077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.971937284 0.0 1.971937284 1.971937284 0.0 -1.971937284 -1.971937284 6.019543119 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.394306520815 REF_stress="-2.8462886071183002e-05 -5.50894569119671e-05 -2.8462886071183002e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-17.517898888914715 pbc="T T T" +Pt 1.97193673 2.04661208 0.00000000 -0.00000000 0.00595802 0.00000000 +Pt -0.00000056 3.97292763 0.00000000 0.00000000 -0.00595802 -0.00000000 +Au -1.97193784 6.01954142 0.00000000 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.006154211 0.0 -2.006154211 -0.0 -2.837091462 0.0 -2.87328212 1.418545731 4.879436331" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.874461325726 REF_stress="-0.00015333232173830844 0.00015333232173830844 -0.00015333232173830844 0.0 0.0003066646434766169 -0.0" REF_cohesion_energy=-13.824664598723757 pbc="T T T" +Ni -2.58423910 0.00000000 2.58423910 -0.00000000 0.00000000 0.00000000 +Au -2.39080599 -1.41854573 0.38465177 0.00298017 -0.00000000 -0.00298017 +Au -4.78382643 -1.41854573 2.77767222 -0.00298017 0.00000000 0.00298017 +2 +Lattice="2.948250156 -9.27e-07 2.94825062 2.94825062 -2.948250156 -9.27e-07 3.931047783 0.98279809 -0.9827967" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12372.443540778366 REF_stress="-0.00015057784889271008 -0.00015057784889271008 -0.00015057784889271008 2.7544728455983548e-06 2.7544728455983548e-06 -2.7544728455983548e-06" REF_cohesion_energy=-8.583537534066636 pbc="T T T" +Eu 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 4.91377428 -0.98272650 0.98272650 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.151678128 0.0 -2.151678128 0.0 -4.061481933 -0.0 -2.409992893 2.030740966 4.561671022" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7835.063197237555 REF_stress="-0.0003865443559989692 -0.00029197412163342563 -0.0003865443559989692 -0.0 -0.0003213551653198081 0.0" REF_cohesion_energy=-10.587393554254959 pbc="T T T" +Te -2.32388881 0.00000102 2.32388881 -0.00000000 -0.00000000 0.00000000 +Au -2.11328890 -2.03073995 -0.03838923 0.00109452 0.00000000 -0.00109452 +Au -0.12449582 0.00000102 0.12449582 -0.00109452 -0.00000000 0.00109452 +3 +Lattice="-2.60500509 -0.0 -2.60500509 -0.0 -3.683937445 0.0 -1.923399762 1.841968722 4.528404852" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.391905139842 REF_stress="-0.00012303312043672652 0.00011844233236072926 -0.00012303312043672652 -0.0 0.00024239361041265527 0.0" REF_cohesion_energy=-13.415131243442374 pbc="T T T" +Eu -2.15060241 0.00000000 2.15060241 -0.00000000 0.00000000 0.00000000 +Au -2.35962426 -1.84196872 -0.24538083 -0.01964246 0.00000000 0.01964246 +Au -0.01818080 0.00000000 0.01818080 0.01964246 -0.00000000 -0.01964246 +3 +Lattice="-2.011021312 0.0 -2.011021312 0.0 -2.844016722 -0.0 -3.293452273 1.422008361 5.304473585" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.00011752417474552982 -0.0001368054846647183 -0.00011752417474552982 -0.0 -2.0199467534387938e-05 -0.0" REF_cohesion_energy=-12.578773373358672 pbc="T T T" +P -2.86597556 0.00000000 2.86597556 0.00000000 0.00000000 -0.00000000 +Au -2.49063825 -1.42200836 0.47961694 0.00087675 0.00000000 -0.00087675 +Au -5.25233418 -1.42200836 3.24131287 -0.00087675 -0.00000000 0.00087675 +2 +Lattice="2.011942214 0.0 2.011942214 2.011942214 -0.0 -2.011942214 -0.0 4.180611462 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8228.717221394432 REF_stress="-7.345260921595614e-06 1.5608679458390678e-05 -7.345260921595614e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.5142200672326 pbc="T T T" +Nb 2.01194165 2.09030573 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000057 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.06746293 0.0 -2.06746293 2.06746293 -2.06746293 0.0 -3.918316945 -3.918316945 3.918316945" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9097.73085105147 REF_stress="-6.059840260316382e-05 -6.059840260316382e-05 -6.059840260316382e-05 5.5089456911967096e-06 5.5089456911967096e-06 -5.5089456911967096e-06" REF_cohesion_energy=-15.484180305669724 pbc="T T T" +Ti -1.92305718 -3.99051953 1.92305718 0.00000000 -0.00000000 -0.00000000 +Au -2.03984064 -2.03984005 -0.02762229 -0.00039415 -0.00039415 0.00039415 +Au -3.87373665 -3.87373607 3.87373665 0.00039415 0.00039415 -0.00039415 +3 +Lattice="-1.843908869 -0.0 -1.843908869 -0.0 -4.252037059 0.0 -2.085823708 2.126018529 3.929732577" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.286627132292 REF_stress="-9.640654959594242e-05 0.00020658546341987663 -9.640654959594242e-05 -0.0 -5.876208737276491e-05 0.0" REF_cohesion_energy=-26.149732382392358 pbc="T T T" +Mo -3.92616428 -2.12601672 2.08225619 -0.00062066 0.00000000 0.00062066 +Mo -2.00875363 0.00000181 2.00875441 0.00062066 -0.00000000 -0.00062066 +Au -1.92454710 -2.12601672 0.08063902 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.540486723 0.0 -2.540486723 0.0 -3.592780476 -0.0 -2.895353915 1.796390238 5.435840638" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.571013485696 REF_stress="9.089760390474572e-05 -4.6826038375172033e-05 9.089760390474572e-05 -0.0 -0.00013864179989511721 -0.0" REF_cohesion_energy=-12.050022371397063 pbc="T T T" +Bi -2.83137312 -1.79639024 0.29088847 -0.01740611 -0.00000000 0.01740611 +Bi -5.26324123 -1.79639024 2.72275658 0.01740611 0.00000000 -0.01740611 +Au -2.77706381 0.00000000 2.77706589 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.998428639 -1e-08 -1.998428598 -3.3e-08 -3.287063318 3.1e-08 -2.457371467 1.643531716 4.455800093" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.111375191887 REF_stress="-4.0398935068775876e-05 -6.702550590955998e-05 -4.0398935068775876e-05 -0.0 5.50894569119671e-05 0.0" REF_cohesion_energy=-12.371803827487383 pbc="T T T" +Cu -2.30439113 -0.00000085 2.30439113 0.00000000 -0.00000000 -0.00000000 +Au -2.23935860 -1.64353253 0.24092998 0.00551347 -0.00000000 -0.00551347 +Au -4.36785233 -1.64353249 2.36942371 -0.00551347 0.00000000 0.00551347 +3 +Lattice="-2.008137633 -0.0 -2.008137633 2.008137633 -2.008137633 -0.0 -4.312906198 -4.312906198 4.312906198" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12718.51053533892 REF_stress="0.0001634320555055024 0.0001634320555055024 0.0001634320555055024 -0.00017812257734869363 -0.00017812257734869363 0.00017812257734869363" REF_cohesion_energy=-24.22130333662244 pbc="T T T" +Nb -0.03166345 -2.03980023 -1.97647361 0.00117782 0.00117782 -0.00117782 +Nb -2.17422738 -4.18236416 2.17422795 -0.00117782 -0.00117782 0.00117782 +Au -2.10701423 -2.10701338 0.09887717 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.904484323 -0.0 -2.904484323 2.904484323 -2.904484323 0.0 -2.871281662 -2.871281662 2.871281662" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8761.507282081904 REF_stress="0.0010696536217073612 0.0010696536217073612 0.0010696536217073612 3.1217358916781356e-05 3.1217358916781356e-05 -3.1217358916781356e-05" REF_cohesion_energy=-12.913582914603467 pbc="T T T" +Sb -0.10224622 -3.00672972 -2.80223687 -0.12862046 -0.12862046 0.12862046 +Sb -0.84377957 -3.74826307 0.84378080 0.12862046 0.12862046 -0.12862046 +Au -1.92525506 -1.92525423 -0.97922804 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.533254691 0.0 2.533254691 2.533254691 0.0 -2.533254691 0.0 3.582572511 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10561.45512662641 REF_stress="-0.00012946022374312269 -0.00012946022374312269 -0.00012946022374312269 -0.0 0.0 0.0" REF_cohesion_energy=-10.120176711909153 pbc="T T T" +Pr 2.53325397 1.79128626 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.293501303 -0.0 -3.293501303 3.293501303 -3.293501303 -0.0 -1.914554997 -1.914554997 1.914554997" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.021477071323 REF_stress="4.3153407914374227e-05 4.3153407914374227e-05 4.3153407914374227e-05 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-14.96137169672329 pbc="T T T" +Y -0.17853623 -3.47203660 0.17853623 0.00000000 -0.00000000 0.00000000 +Au -1.41692636 -1.41692543 -1.87657494 0.00000077 0.00000077 -0.00000077 +Au -0.31909240 -0.31909147 0.31909240 -0.00000077 -0.00000077 0.00000077 +3 +Lattice="2.001431771 -0.0 2.001431771 2.001431771 -0.0 -2.001431771 -2.001431771 5.508071143 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.874529762355 REF_stress="-7.804339729195339e-05 -6.794366352475943e-05 -7.804339729195339e-05 0.0 0.0 0.0" REF_cohesion_energy=-13.824733035353347 pbc="T T T" +Ni 0.00000000 3.67204704 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.00143177 5.37262157 0.00000000 0.00000000 0.00333961 -0.00000000 +Au 2.00143177 1.97147251 0.00000000 -0.00000000 -0.00333961 0.00000000 +2 +Lattice="2.036036487 0.0 2.036036487 2.036036487 -0.0 -2.036036487 0.0 2.879388587 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4294.708701401816 REF_stress="8.263418536795065e-05 8.079787013755175e-05 8.263418536795065e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.632535013246525 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 2.03603649 1.43969429 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.853471141 -0.0 1.853471141 1.853471141 -0.0 -1.853471141 -1.853471141 11.251261728 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.303133209494 REF_stress="4.774419599037149e-05 -0.0004884598512861083 4.774419599037149e-05 0.0 -0.0 0.0" REF_cohesion_energy=-10.32407559033436 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Se 1.85347114 3.12062436 0.00000000 0.00000000 0.08995930 -0.00000000 +Se 0.00000000 8.13063736 0.00000000 -0.00000000 -0.08995930 0.00000000 +3 +Lattice="-2.491279815 0.0 -2.491279815 0.0 -3.523201693 -0.0 -1.816203318 1.761600847 4.307483133" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9012.13945157458 REF_stress="0.00016618652835110077 -7.528892444635504e-05 0.00016618652835110077 -0.0 -0.00024147545279745578 0.0" REF_cohesion_energy=-17.376016041778712 pbc="T T T" +Hf -2.04122835 0.00000000 2.04122835 -0.00000000 -0.00000000 0.00000000 +Au -2.25969825 -1.76160085 -0.23158156 0.00862014 0.00000000 -0.00862014 +Au -0.00655513 0.00000000 0.00655513 -0.00862014 -0.00000000 0.00862014 +3 +Lattice="-1.930150855 0.0 -1.930150855 -0.0 -3.559855955 0.0 -1.933925513 1.779927978 3.864076368" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9464.013232210473 REF_stress="5.32531416815682e-05 -0.0002506570289494503 5.32531416815682e-05 0.0 -0.00020107651772867995 0.0" REF_cohesion_energy=-12.884401437971974 pbc="T T T" +Cu -3.81451017 -1.77992798 1.88435986 0.00144625 -0.00000000 -0.00144625 +Cu -1.98223276 0.00000000 1.98223331 -0.00144625 0.00000000 0.00144625 +Au -1.93140871 -1.77992798 0.00125840 -0.00000000 0.00000000 0.00000000 +2 +Lattice="1.943578436 -0.0 1.943578436 1.943578436 0.0 -1.943578436 0.0 2.748634973 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3752.3367566590914 REF_stress="9.181576151994517e-06 8.263418536795066e-06 9.181576151994517e-06 -0.0 0.0 -0.0" REF_cohesion_energy=-5.933092693396247 pbc="T T T" +H 1.94357789 1.37431749 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.997100829 0.0 1.997100829 1.997100829 -0.0 -1.997100829 -1.997100829 5.814229864 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.611386417144 REF_stress="-0.00028279254548143116 -0.00019281309919188483 -0.00028279254548143116 0.0 -0.0 -0.0" REF_cohesion_energy=-27.493201683444568 pbc="T T T" +Re 1.99710026 2.08521544 0.00000000 -0.00000000 -0.00029439 0.00000000 +Re -0.00000056 3.72901442 0.00000000 0.00000000 0.00029439 -0.00000000 +Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.421674682 -0.0 -2.421674682 0.0 -3.424775691 -0.0 -1.797760815 1.712387846 4.219435498" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7801.733931679979 REF_stress="-0.00023504834949105964 -2.8462886071183002e-05 -0.00023504834949105964 0.0 0.00020658546341987663 -0.0" REF_cohesion_energy=-11.078672126578567 pbc="T T T" +Au -2.22040254 -1.71238785 -0.20127145 -0.01135991 -0.00000000 0.01135991 +Au -4.21273428 -1.71238785 1.79106028 0.01135991 0.00000000 -0.01135991 +S -2.00573107 0.00000000 2.00573175 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.855337314 -8.97e-07 2.855337763 2.855337763 -2.855337314 -8.97e-07 3.807116796 0.95177993 -0.951778584" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4097.744216799832 REF_stress="2.7544728455983548e-06 2.7544728455983548e-06 2.7544728455983548e-06 -0.0 -0.0 0.0" REF_cohesion_energy=-7.385183768632487 pbc="T T T" +Te 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.75889594 -0.95177914 0.95177914 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-3.306027752 0.0 -3.306027752 3.306027752 -3.306027752 0.0 -1.876002476 -1.876002476 1.876002476" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.17429323178 REF_stress="0.0002543296594102481 0.0002543296594102481 0.0002543296594102481 0.00011385154428473201 0.00011385154428473201 -0.00011385154428473201" REF_cohesion_energy=-12.506799892576964 pbc="T T T" +Er -0.14865798 -3.45468480 0.14865798 -0.00019000 -0.00019000 0.00019000 +Au -1.41467511 -1.41467417 -1.89135264 0.00009385 0.00009385 -0.00009385 +Au -0.31266538 -0.31266445 0.31266538 0.00009590 0.00009590 -0.00009590 +3 +Lattice="1.972357315 -0.0 1.972357315 1.972357315 0.0 -1.972357315 -1.972357315 5.646650257 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.37869203925 REF_stress="-0.00025983860510144484 -0.00018179520780949143 -0.00025983860510144484 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.606537344150638 pbc="T T T" +Co 0.00000000 3.76443350 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.97235732 5.51138921 0.00000000 -0.00000000 -0.02523204 -0.00000000 +Au 1.97235732 2.01747780 0.00000000 0.00000000 0.02523204 0.00000000 +3 +Lattice="1.972998927 0.0 1.972998927 1.972998927 0.0 -1.972998927 -1.972998927 6.07008859 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.512284211973 REF_stress="-0.00024147545279745578 -3.672630460797807e-05 -0.00024147545279745578 -0.0 0.0 -0.0" REF_cohesion_energy=-14.493434627371244 pbc="T T T" +Rh 0.00000000 4.04672554 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.97299893 6.01535762 0.00000000 0.00000000 -0.02857935 -0.00000000 +Au 1.97299893 2.07809347 0.00000000 -0.00000000 0.02857935 0.00000000 +3 +Lattice="-2.081332577 0.0 -2.081332577 2.081332577 -2.081332577 0.0 -2.85261744 -2.85261744 2.85261744" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.865408826232 REF_stress="-0.00020933993626547502 -0.00020933993626547502 -0.00020933993626547502 0.0002901378064030267 0.0002901378064030267 -0.0002901378064030267" REF_cohesion_energy=-10.344974208436724 pbc="T T T" +H -1.20796674 -3.28929873 1.20796674 -0.00000000 0.00000000 0.00000000 +Au -1.84547239 -1.84547181 -0.23586018 -0.00165168 -0.00165168 0.00165168 +Au -2.65179367 -2.65179308 2.65179367 0.00165168 0.00165168 -0.00165168 +3 +Lattice="-2.41212025 6.55e-07 -2.412119596 2.41212025 -2.412119596 6.55e-07 -2.826353092 -2.826353092 2.826353092" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4046.2972926750303 REF_stress="0.006952289462290248 0.006952289462290248 0.006952289462290248 0.0007088176789339768 0.0007088176789339768 -0.0007088176789339768" REF_cohesion_energy=-14.866634259030434 pbc="T T T" +Si -2.79607281 -2.79607281 2.79607281 -0.09294049 -0.09294049 0.09294049 +Si -1.11047656 -3.52259615 1.11047721 0.09294049 0.09294049 -0.09294049 +Au -1.74615826 -1.74615761 -0.66596133 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-3.355496 -0.0 -3.355496 3.355496 -3.355496 0.0 -1.789525905 -1.789525905 1.789525905" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.404911793887 REF_stress="-0.0001101789138239342 -0.0001101789138239342 -0.0001101789138239342 -3.856261983837697e-05 -3.856261983837697e-05 3.856261983837697e-05" REF_cohesion_energy=-14.271751027286882 pbc="T T T" +Pm -0.07450909 -3.43000414 0.07450909 -0.00002674 -0.00002674 0.00002674 +Au -1.41675991 -1.41675896 -1.93873609 0.00000746 0.00000746 -0.00000746 +Au -0.29826109 -0.29826014 0.29826109 0.00001928 0.00001928 -0.00001928 +2 +Lattice="2.101466937 -0.0 2.101466937 2.101466937 -0.0 -2.101466937 0.0 6.78475095 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4241.980179057194 REF_stress="-3.764446222317752e-05 5.6925772142366004e-05 -3.764446222317752e-05 -0.0 0.0 0.0" REF_cohesion_energy=-1.9468814386236772 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Kr 2.10146694 3.39237548 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.855642214 0.0 -1.855642214 -0.0 -2.624271393 0.0 -2.28575958 1.312135696 4.141401793" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4280.4897646064255 REF_stress="-8.263418536795066e-06 3.029920130158191e-05 -8.263418536795066e-06 -0.0 3.856261983837697e-05 0.0" REF_cohesion_energy=-15.248485567965872 pbc="T T T" +Au -1.99901423 -1.31213570 0.14337254 -0.00000000 0.00000000 0.00000000 +N -3.44469008 -1.31213570 1.58904839 0.00072916 -0.00000000 -0.00072916 +N -2.83909795 0.00000000 2.83909848 -0.00072916 0.00000000 0.00072916 +3 +Lattice="-1.937746441 0.0 -1.937746441 -0.0 -2.740387298 0.0 -2.621161578 1.370193649 4.558908019" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.4154250558 REF_stress="0.00011476970189993147 -0.0001671046859663002 0.00011476970189993147 -0.0 -0.00028095623025103223 0.0" REF_cohesion_energy=-9.894990438005152 pbc="T T T" +H -2.39335617 0.00000000 2.39335617 -0.00000000 0.00000000 0.00000000 +Au -2.37563847 -1.37019365 0.43789203 0.00310512 -0.00000000 -0.00310512 +Au -4.34882030 -1.37019365 2.41107386 -0.00310512 0.00000000 0.00310512 +3 +Lattice="-2.035983936 0.0 -2.035983936 2.035983936 -2.035983936 0.0 -3.524449862 -3.524449862 3.524449862" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.926987060064 REF_stress="-0.00027269281171423716 -0.00027269281171423716 -0.00027269281171423716 2.9381043686382456e-05 2.9381043686382456e-05 -2.9381043686382456e-05" REF_cohesion_energy=-10.707902624333656 pbc="T T T" +Au -1.92304278 -1.92304278 -0.11294058 0.00447269 0.00447269 -0.00447269 +Au -5.49086856 -3.45488463 1.41890127 -0.00447269 -0.00447269 0.00447269 +F -1.67097174 -3.70695567 1.67097231 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.995790719 -0.0 -1.995790719 0.0 -4.097234133 -0.0 -1.978700651 2.048617067 3.97449137" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.659580866124 REF_stress="-3.9480777453576426e-05 0.00028371070309663056 -3.9480777453576426e-05 0.0 -0.00027636544217503496 -0.0" REF_cohesion_energy=-18.519059125925196 pbc="T T T" +W -1.98439696 -0.00000094 1.98439696 0.00000000 0.00000000 -0.00000000 +Au -2.01017208 -2.04861801 0.01438136 0.00384406 -0.00000000 -0.00384406 +Au -3.95441256 -2.04861801 1.95862184 -0.00384406 -0.00000000 0.00384406 +2 +Lattice="2.954558609 -9.29e-07 2.954559073 2.954559073 -2.954558609 -9.29e-07 3.939513844 0.984955699 -0.984954306" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.222687765365 REF_stress="-7.896155490715285e-05 -7.896155490715285e-05 -7.896155490715285e-05 8.263418536795066e-06 8.263418536795066e-06 -8.263418536795066e-06" REF_cohesion_energy=-9.206297650865963 pbc="T T T" +Pm 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 4.92431576 -0.98480192 0.98480192 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.719429382 0.0 -2.719429382 0.0 -3.845724146 -0.0 -2.511223852 1.922862073 5.230653234" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.334949727432 REF_stress="-0.0001762862621182947 -0.00014506890320151335 -0.0001762862621182947 -0.0 4.0398935068775876e-05 0.0" REF_cohesion_energy=-15.488695109532273 pbc="T T T" +La -0.10554806 0.00000000 0.10554806 0.00775728 0.00000000 -0.00775728 +La -2.47507785 0.00000000 2.47507785 -0.00775728 -0.00000000 0.00775728 +Au -2.65002765 -1.92286207 -0.06940173 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-3.324592885 -0.0 -3.324592885 3.324592885 -3.324592885 0.0 -1.846323573 -1.846323573 1.846323573" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.174404624424 REF_stress="0.0003268641110110048 0.0003268641110110048 0.0003268641110110048 -8.263418536795066e-06 -8.263418536795066e-06 8.263418536795066e-06" REF_cohesion_energy=-13.025047448623809 pbc="T T T" +Tb -0.12268609 -3.44727804 0.12268609 0.00000000 -0.00000000 0.00000000 +Au -1.41592064 -1.41591970 -1.90867224 -0.00000129 -0.00000129 0.00000129 +Au -0.30772085 -0.30771991 0.30772085 0.00000129 0.00000129 -0.00000129 +3 +Lattice="-2.113450269 -0.0 -2.113450269 0.0 -2.988870048 -0.0 -5.393462015 1.494435024 7.506912284" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7979.930347952216 REF_stress="-0.00024973887133425085 -0.00025249334417984924 -0.00024973887133425085 0.0 -3.672630460797807e-06 -0.0" REF_cohesion_energy=-5.780279681545835 pbc="T T T" +Au -2.78462964 -1.49443502 0.67117997 -0.00469278 -0.00000000 0.00469278 +Au -0.42215545 0.00000000 0.42215605 0.00469278 0.00000000 -0.00469278 +Kr -4.30012356 0.00000000 4.30012415 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-3.351323566 0.0 -3.351323566 3.351323566 -3.351323566 0.0 -1.827211022 -1.827211022 1.827211022" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.394413950515 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 3.488998937757916e-05 3.488998937757916e-05 -3.488998937757916e-05" REF_cohesion_energy=-14.942693383913138 pbc="T T T" +Pr -0.10103433 -3.45235695 0.10103433 0.00000617 0.00000617 -0.00000617 +Au -1.42164408 -1.42164313 -1.92967948 -0.00000437 -0.00000437 0.00000437 +Au -0.30453690 -0.30453595 0.30453690 -0.00000180 -0.00000180 0.00000180 +2 +Lattice="2.03893302 0.0 2.03893302 2.03893302 -0.0 -2.03893302 0.0 2.883486241 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3979.859696771987 REF_stress="-0.00018546783827028926 -0.00018546783827028926 -0.00018546783827028926 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.772195836156698 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.03893302 1.44174312 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.553017488 -0.0 2.553017488 2.553017488 0.0 -2.553017488 0.0 3.610470071 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10206.087888146578 REF_stress="-1.3772364227991774e-05 -1.1017891382393419e-05 -1.3772364227991774e-05 -0.0 0.0 -0.0" REF_cohesion_energy=11.911185074020977 pbc="T T T" +Ce 2.55301677 1.80523504 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.903970003 0.0 -1.903970003 1.903970003 -1.903970003 0.0 -6.646167538 -6.646167538 6.646167538" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3887.681731897547 REF_stress="0.00019097678396148596 0.00019097678396148596 0.00019097678396148596 2.8462886071183002e-05 2.8462886071183002e-05 -2.8462886071183002e-05" REF_cohesion_energy=-3.4609202432388884 pbc="T T T" +Au -2.85004595 -2.85004595 0.94607649 0.00000000 -0.00000000 -0.00000000 +He -6.52785338 -6.52785338 6.52785392 0.00054019 0.00054019 -0.00054019 +He -3.91443606 -5.81840606 3.91443660 -0.00054019 -0.00054019 0.00054019 +2 +Lattice="2.518814686 -0.0 2.518814686 2.518814686 0.0 -2.518814686 -0.0 3.562162675 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.596855450183 REF_stress="-0.00026902018125343936 -0.00026902018125343936 -0.00026902018125343936 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.580465335684494 pbc="T T T" +Pm 2.51881397 1.78108134 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.739012929 0.0 2.739012929 2.739012929 -0.0 -2.739012929 -2.739012929 6.980403455 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.874438389943 REF_stress="0.004280450802059844 0.001217476997754473 0.004280450802059844 0.0 0.0 0.0" REF_cohesion_energy=-8.973110185723272 pbc="T T T" +Sr 2.73901215 1.76799772 0.00000000 -0.00000000 0.26621819 -0.00000000 +Sr -0.00000077 5.21240573 0.00000000 0.00000000 -0.26621819 0.00000000 +Au -0.00000077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.947393899 -0.0 1.947393899 1.947393899 0.0 -1.947393899 -1.947393899 6.305739245 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10065.053767521678 REF_stress="7.345260921595614e-05 -0.00027636544217503496 7.345260921595614e-05 0.0 0.0 -0.0" REF_cohesion_energy=-18.819519176677204 pbc="T T T" +Re 0.00000000 4.20382580 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 1.94739390 6.22897959 0.00000000 0.00000000 -0.00012753 -0.00000000 +Au 1.94739390 2.17867202 0.00000000 -0.00000000 0.00012753 0.00000000 +3 +Lattice="-2.032840358 -0.0 -2.032840358 2.032840358 -2.032840358 0.0 -3.581966232 -3.581966232 3.581966232" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7682.66818575101 REF_stress="-4.1317092683975326e-05 -4.1317092683975326e-05 -4.1317092683975326e-05 -8.814313105914735e-05 -8.814313105914735e-05 8.814313105914735e-05" REF_cohesion_energy=-20.9300984097099 pbc="T T T" +V -5.51862459 -3.48578481 1.45294503 -0.00820748 -0.00820748 0.00820748 +V -1.80654507 -3.83938601 1.80654622 0.00820748 0.00820748 -0.00820748 +Au -1.87160172 -1.87160229 -0.16123749 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.788251304 0.0 -1.788251304 0.0 -7.018355171 -0.0 -3.854371674 3.509177586 5.642622978" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3886.1759696988643 REF_stress="7.712523967675394e-05 0.00011844233236072926 7.712523967675394e-05 0.0 -7.528892444635504e-05 -0.0" REF_cohesion_energy=-1.955158044556356 pbc="T T T" +Au -2.47695764 -3.50917814 0.68870684 -0.00000000 -0.00000000 0.00000000 +He -5.57955418 -3.50917814 3.79130338 0.00017252 -0.00000000 -0.00017252 +He -3.22873278 -0.00000056 3.22873328 -0.00017252 -0.00000000 0.00017252 +3 +Lattice="-2.799088398 0.0 -2.799088398 2.799088398 -2.799088398 0.0 -2.724330826 -2.724330826 2.724330826" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.450047632026 REF_stress="7.437076683115559e-05 7.437076683115559e-05 7.437076683115559e-05 -6.059840260316382e-05 -6.059840260316382e-05 6.059840260316382e-05" REF_cohesion_energy=-12.062023205826335 pbc="T T T" +Sn -0.88319227 -3.68227948 0.88319227 0.00000000 -0.00000000 0.00000000 +Au -1.82745054 -1.82744936 -0.97163785 -0.00916238 -0.00916238 0.00916238 +Au -0.01369157 -0.01369038 0.01369157 0.00916238 0.00916238 -0.00916238 +3 +Lattice="2.505021327 0.0 2.505021327 2.505021327 0.0 -2.505021327 -2.505021327 6.154781718 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.968173304487 REF_stress="-0.0004930506393621056 -0.0016049395113686415 -0.0004930506393621056 0.0 0.0 -0.0" REF_cohesion_energy=-15.198274511587442 pbc="T T T" +Y 2.50502062 1.73624912 0.00000000 -0.00000000 0.12251975 -0.00000000 +Y -0.00000071 4.41853260 0.00000000 0.00000000 -0.12251975 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.114506944 -0.0 2.114506944 2.114506944 -0.0 -2.114506944 -2.114506944 5.304293865 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.141397849235 REF_stress="6.151656021836326e-05 0.0002699383388686388 6.151656021836326e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-9.93949422683363 pbc="T T T" +Zn 0.00000000 3.53619610 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.11450694 5.18270307 0.00000000 -0.00000000 -0.00048388 0.00000000 +Au 2.11450694 1.88968913 0.00000000 0.00000000 0.00048388 -0.00000000 +2 +Lattice="1.920574212 0.0 1.920574212 1.920574212 -1.920574212 0.0 3.750463804 1.829889592 -1.829889592" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8184.761774788603 REF_stress="-6.059840260316382e-05 -6.059840260316382e-05 -6.059840260316382e-05 -0.00018454968065508977 -0.00018454968065508977 0.00018454968065508977" REF_cohesion_energy=-11.450342372703744 pbc="T T T" +Fe 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 3.79580611 -0.04534231 0.04534231 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.271040831 0.0 -2.271040831 -0.0 -3.211736752 0.0 -2.944278765 1.605868376 5.215319596" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.83296514701 REF_stress="-8.722497344394792e-05 9.457023436554353e-05 -8.722497344394792e-05 0.0 0.00018179520780949143 -0.0" REF_cohesion_energy=-20.65640603771044 pbc="T T T" +Hf -0.03908027 0.00000000 0.03908027 0.00182548 -0.00000000 -0.00182548 +Hf -2.68078628 0.00000000 2.68078628 -0.00182548 0.00000000 0.00182548 +Au -2.49545369 -1.60586838 0.22441286 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.014259516 0.0 -2.014259516 0.0 -4.102082085 -0.0 -2.041152356 2.051041043 4.055411872" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.034587849881 REF_stress="7.98797125223523e-05 -0.00020107651772867995 7.98797125223523e-05 -0.0 9.181576151994517e-07 0.0" REF_cohesion_energy=-11.242188400381565 pbc="T T T" +Ag -2.03218751 0.00000000 2.03218751 -0.00000000 -0.00000000 0.00000000 +Au -2.02636074 -2.05104104 0.01210123 0.00227594 0.00000000 -0.00227594 +Au -4.05227379 -2.05104104 2.03801427 -0.00227594 -0.00000000 0.00227594 +2 +Lattice="2.119979321 0.0 2.119979321 2.119979321 -2.119979321 -0.0 4.114847905 1.994868583 -1.994868583" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5392.967157609873 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 1.2854206612792324e-05 1.2854206612792324e-05 -1.2854206612792324e-05" REF_cohesion_energy=-5.329105973272817 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 4.17740327 -0.06255537 0.06255537 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.374249626 -0.0 2.374249626 2.374249626 -0.0 -2.374249626 0.0 3.357695776 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5273.1615953792125 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -5.049866883596985e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.514930498512513 pbc="T T T" +Hf 2.37424895 1.67884789 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.962369385 0.0 -1.962369385 1.962369385 -1.962369385 -0.0 -4.17605372 -4.17605372 4.17605372" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.740495536861 REF_stress="-0.00018730415350068813 -0.00018730415350068813 -0.00018730415350068813 0.00011844233236072926 0.00011844233236072926 -0.00011844233236072926" REF_cohesion_energy=-26.809764012760752 pbc="T T T" +W -6.14142745 -4.17905862 2.21668979 0.00672781 0.00672781 -0.00672781 +W -2.12690705 -4.08927699 2.12690816 -0.00672781 -0.00672781 0.00672781 +Au -2.04614039 -2.04614094 0.08377211 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.586780894 -0.0 -2.586780894 2.586780894 -2.586780894 -0.0 -3.115395067 -3.115395067 3.115395067" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.56870236516 REF_stress="0.00025341150179504865 0.00025341150179504865 0.00025341150179504865 -4.6826038375172033e-05 -4.6826038375172033e-05 4.6826038375172033e-05" REF_cohesion_energy=-12.965466528657998 pbc="T T T" +Eu 2.75435302 -2.41920730 -0.16757286 -0.01002190 -0.01002190 0.01002190 +Eu -1.38224196 -3.96902139 1.38224122 0.01002190 0.01002190 -0.01002190 +Au -1.90072536 -1.90072390 -0.68605627 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.613328401 0.0 -2.613328401 -0.0 -3.695849553 -0.0 -1.394995902 1.847924776 4.008324303" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.85221533892 REF_stress="0.00899427199849383 0.00017444994688789583 0.00899427199849383 -0.0 -0.008815231263529935 -0.0" REF_cohesion_energy=-10.74123633002091 pbc="T T T" +Ga -0.02771456 0.00000000 0.02771456 0.12047907 -0.00000000 -0.12047907 +Ga -1.77339128 0.00000000 1.77339128 -0.12047907 0.00000000 0.12047907 +Au -2.20721712 -1.84792478 -0.40611128 -0.00000000 0.00000000 0.00000000 +2 +Lattice="1.916783478 -0.0 1.916783478 1.916783478 0.0 -1.916783478 -0.0 4.211985294 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.097313749381 REF_stress="-0.00012946022374312269 -0.00013313285420392051 -0.00012946022374312269 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.979836056480963 pbc="T T T" +Re 1.91678294 2.10599238 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000054 -0.00000027 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.503857118 -0.0 -2.503857118 0.0 -3.540988137 -0.0 -1.829403257 1.770494068 4.333260375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.744884256317 REF_stress="0.00012762390851272379 0.00028371070309663056 0.00012762390851272379 0.0 0.00015608679458390678 -0.0" REF_cohesion_energy=-17.412633923517205 pbc="T T T" +Zr -2.05422191 0.00000000 2.05422191 -0.00000000 -0.00000000 0.00000000 +Au -2.26907128 -1.77049407 -0.23478584 0.03030405 0.00000000 -0.03030405 +Au -0.00996929 0.00000000 0.00996929 -0.03030405 -0.00000000 0.03030405 +3 +Lattice="1.992474 0.0 1.992474 1.992474 0.0 -1.992474 -1.992474 5.540746087 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.719234947096 REF_stress="-8.263418536795066e-06 -2.9381043686382456e-05 -8.263418536795066e-06 -0.0 0.0 0.0" REF_cohesion_energy=-10.500150511365973 pbc="T T T" +Au 1.99247344 5.44942287 0.00000000 0.00000000 -0.00440044 0.00000000 +Au 1.99247344 1.93823667 0.00000000 -0.00000000 0.00440044 -0.00000000 +F -0.00000056 3.69382977 0.00000000 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.271918842 -0.0 -2.271918842 2.271918842 -2.271918842 -0.0 -3.948046076 -3.948046076 3.948046076" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.189166254142 REF_stress="-0.0001827133654246909 -0.0001827133654246909 -0.0001827133654246909 0.0003066646434766169 0.0003066646434766169 -0.0003066646434766169" REF_cohesion_energy=-20.01260714484215 pbc="T T T" +Hf -0.02521844 -0.02521844 0.02521844 -0.02992507 -0.02992507 0.02992507 +Hf -1.84950600 -4.12142484 1.84950600 0.02992507 0.02992507 -0.02992507 +Au -2.07332164 -2.07332164 -0.19859720 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.584105305 -0.0 2.584105305 2.584105305 0.0 -2.584105305 0.0 3.654476814 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8810.666480129921 REF_stress="0.00011660601713033036 0.00011660601713033036 0.00011660601713033036 -0.0 -0.0 -0.0" REF_cohesion_energy=-4.427472863420917 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +I 2.58410531 1.82723841 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.0200359 -0.0 -2.0200359 2.0200359 -2.0200359 0.0 -4.086765366 -4.086765366 4.086765366" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.767266034538 REF_stress="-5.6007614527166554e-05 -5.6007614527166554e-05 -5.6007614527166554e-05 6.977997875515833e-05 6.977997875515833e-05 -6.977997875515833e-05" REF_cohesion_energy=-10.532779091838165 pbc="T T T" +Ag -4.07838621 -4.07838621 4.07838621 0.00375330 0.00375330 -0.00375330 +Ag -2.05954410 -4.07958000 2.05954410 -0.00375330 -0.00375330 0.00375330 +Au -2.03560042 -2.03560042 0.01556452 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="1.916385061 0.0 1.916385061 1.916385061 -1.916385061 -0.0 3.863124839 1.946739778 -1.946739778" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6123.285409709722 REF_stress="3.029920130158191e-05 3.029920130158191e-05 3.029920130158191e-05 -3.672630460797807e-06 -3.672630460797807e-06 3.672630460797807e-06" REF_cohesion_energy=-12.527319046223056 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 3.84794748 0.01517736 -0.01517736 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.980692011 -0.0 -1.980692011 1.980692011 -1.980692011 -0.0 -4.013360378 -4.013360378 4.013360378" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.415626318243 REF_stress="-8.906128867434682e-05 -8.906128867434682e-05 -8.906128867434682e-05 -2.570841322558465e-05 -2.570841322558465e-05 2.570841322558465e-05" REF_cohesion_energy=-18.2598552940417 pbc="T T T" +Os -2.01534292 -3.99603437 2.01534292 0.00000000 -0.00000000 0.00000000 +Au -2.02590649 -2.02590593 0.04521448 0.00141359 0.00141359 -0.00141359 +Au -3.98547135 -5.96616280 2.00477934 -0.00141359 -0.00141359 0.00141359 +3 +Lattice="-2.93694289 0.0 -2.93694289 2.93694289 -2.93694289 0.0 -3.833785978 -3.833785978 3.833785978" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.024812422206 REF_stress="-8.814313105914735e-05 -8.814313105914735e-05 -8.814313105914735e-05 -0.0005288587863548842 -0.0005288587863548842 0.0005288587863548842" REF_cohesion_energy=-9.503868241306009 pbc="T T T" +Ca -3.26353169 -0.32658963 -2.61035202 -0.06071557 -0.06071557 0.06071557 +Ca -1.25028503 -4.18722875 1.25028711 0.06071557 0.06071557 -0.06071557 +Au -2.25690836 -2.25690919 -0.68003245 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.986174062 0.0 -1.986174062 1.986174062 -1.986174062 0.0 -4.018160391 -4.018160391 4.018160391" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.95918445409 REF_stress="7.437076683115559e-05 7.437076683115559e-05 7.437076683115559e-05 7.345260921595614e-05 7.345260921595614e-05 -7.345260921595614e-05" REF_cohesion_energy=-16.740431509189875 pbc="T T T" +Ir -2.01671520 -4.00288842 2.01671520 0.00000000 -0.00000000 0.00000000 +Au -2.01929575 -2.01929491 0.03312169 0.00881966 0.00881966 -0.00881966 +Au -2.01413466 -5.98648194 4.00030872 -0.00881966 -0.00881966 0.00881966 +3 +Lattice="2.651975586 0.0 2.651975586 2.651975586 0.0 -2.651975586 -2.651975586 5.701101645 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.61784438894 REF_stress="5.6007614527166554e-05 -6.151656021836326e-05 5.6007614527166554e-05 0.0 0.0 0.0" REF_cohesion_energy=-9.116139579440642 pbc="T T T" +K 0.00000000 3.80073468 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.74688733 0.00000000 0.00000000 -0.00330412 -0.00000000 +Au 2.65197559 1.15348039 0.00000000 -0.00000000 0.00330412 0.00000000 +3 +Lattice="2.558875916 0.0 2.558875916 2.558875916 0.0 -2.558875916 -2.558875916 5.617224268 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27617.66540356215 REF_stress="-7.98797125223523e-05 0.00022403045810866622 -7.98797125223523e-05 0.0 0.0 0.0" REF_cohesion_energy=-10.680728840048687 pbc="T T T" +Er 2.55887519 1.59508775 0.00000000 0.00000000 -0.00942541 0.00000000 +Er -0.00000072 4.02213969 0.00000000 -0.00000000 0.00942541 -0.00000000 +Au -0.00000072 5.61722586 2.55887592 0.00000000 -0.00000000 0.00000000 +2 +Lattice="1.954072247 0.0 1.954072247 1.954072247 0.0 -1.954072247 -0.0 4.909344379 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.503423824223 REF_stress="2.66265708407841e-05 0.00012303312043672652 2.66265708407841e-05 -0.0 0.0 0.0" REF_cohesion_energy=-6.955509688593338 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.95407225 2.45467219 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.331623369 1.86e-07 -2.331623508 -7.5e-08 -3.859466281 -3.19e-07 -1.987376853 1.929732316 4.319001431" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.8752561625915 REF_stress="0.0001028336529023386 0.00029748306732462236 0.0001028336529023386 0.0 -0.0001065062833631364 -0.0" REF_cohesion_energy=-6.715923541491065 pbc="T T T" +Cd -0.01895150 -0.00000000 0.01895153 -0.01066211 -0.00000000 0.01066211 +Cd -2.08317440 -0.00000048 2.08317504 0.01066211 0.00000000 -0.01066211 +Au -2.21687468 -1.92973329 -0.11474863 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.50259636 0.0 -2.50259636 0.0 -3.539216746 0.0 -3.106029003 1.769608373 5.608625363" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.9686126322795 REF_stress="-0.00020658546341987663 -9.089760390474572e-05 -0.00020658546341987663 -0.0 0.00011568785951513091 0.0" REF_cohesion_energy=-15.198713839379707 pbc="T T T" +Y -0.21665282 0.00000000 0.21665298 -0.00845353 0.00000000 0.00845353 +Y -2.68823205 0.00000000 2.68823221 0.00845353 -0.00000000 -0.00845353 +Au -2.70374062 -1.76960837 0.20114441 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.59057093 0.0 -2.59057093 -0.0 -3.663628521 -0.0 -1.900058068 1.83181426 4.490628998" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18652.183636224836 REF_stress="-3.029920130158191e-05 2.7544728455983548e-06 -3.029920130158191e-05 0.0 3.305367414718026e-05 0.0" REF_cohesion_energy=-12.632998096636584 pbc="T T T" +Ho -2.13022952 0.00000000 2.13022952 -0.00000000 0.00000000 0.00000000 +Au -2.35144196 -1.83181426 -0.23912897 -0.00109863 -0.00000000 0.00109863 +Au -4.49958801 -1.83181426 1.90901708 0.00109863 0.00000000 -0.00109863 +3 +Lattice="-2.189296587 0.0 -2.189296587 2.189296587 -2.189296587 -0.0 -3.627157535 -3.627157535 3.627157535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.54585923707 REF_stress="-0.0001009973376719397 -0.0001009973376719397 -0.0001009973376719397 9.457023436554353e-05 9.457023436554353e-05 -9.457023436554353e-05" REF_cohesion_energy=-12.482340078571724 pbc="T T T" +Ge -1.68833852 -3.87763448 1.68833852 0.00000000 -0.00000000 0.00000000 +Au -1.97578800 -1.97578738 -0.21350859 -0.00356226 -0.00356226 0.00356226 +Au -3.59018563 -3.59018501 3.59018563 0.00356226 0.00356226 -0.00356226 +2 +Lattice="2.651248425 -8.33e-07 2.651248841 2.651248841 -2.651248425 -8.33e-07 3.53499699 0.883748982 -0.883747732" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7480.03235200763 REF_stress="-4.1317092683975326e-05 -4.1317092683975326e-05 -4.1317092683975326e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-7.418477177129716 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.41874713 -0.88375014 0.88375014 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.515772141 0.0 -2.515772141 0.0 -3.557781315 -0.0 -2.942241284 1.778890657 5.458013426" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-31017.91107671081 REF_stress="0.0003204370077046086 0.0003029920130158191 0.0003204370077046086 -0.0 -1.1017891382393419e-05 0.0" REF_cohesion_energy=-9.951637934707833 pbc="T T T" +Yb -0.22688347 0.00000000 0.22688347 -0.00417316 -0.00000000 0.00417316 +Yb -2.57320166 0.00000000 2.57320166 0.00417316 0.00000000 -0.00417316 +Au -2.65792864 -1.77889066 0.14215650 0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.505423523 0.0 2.505423523 2.505423523 -0.0 -2.505423523 -0.0 3.543229924 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12934.317705558748 REF_stress="-1.9281309919188485e-05 -1.5608679458390678e-05 -1.9281309919188485e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-8.725120975748723 pbc="T T T" +Gd 2.50542281 1.77161496 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="1.845853937 -0.0 1.845853937 1.845853937 -0.0 -1.845853937 -0.0 8.489143874 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3812.263890738469 REF_stress="-8.997944628954627e-05 0.00017995889257909253 -8.997944628954627e-05 0.0 -0.0 0.0" REF_cohesion_energy=-3.095099585264961 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +He 1.84585394 4.24457194 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.609328751 0.0 -2.609328751 2.609328751 -2.609328751 0.0 -1.940703257 -1.940703257 1.940703257" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5055.612006507624 REF_stress="0.00012211496282152709 0.00012211496282152709 0.00012211496282152709 4.498972314477313e-05 4.498972314477313e-05 -4.498972314477313e-05" REF_cohesion_energy=-9.5241495924638 pbc="T T T" +Au -1.51667743 -1.51667743 -1.09265059 0.00000000 -0.00000000 -0.00000000 +F -2.83459594 -0.22526719 -2.38406083 -0.00047283 -0.00047283 0.00047283 +F -0.19875891 -2.80808767 0.19875965 0.00047283 0.00047283 -0.00047283 +3 +Lattice="-1.95419955 -0.0 -1.95419955 -0.0 -3.955550221 0.0 -1.900735165 1.977775111 3.854934715" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.354337863756 REF_stress="0.00017904073496389307 0.00019648572965268266 0.00017904073496389307 -0.0 5.32531416815682e-05 0.0" REF_cohesion_energy=-9.052576931436306 pbc="T T T" +Li -0.03908646 0.00000000 0.03908646 0.00217824 -0.00000000 -0.00217824 +Li -1.87946962 0.00000000 1.87946962 -0.00217824 0.00000000 0.00217824 +Au -1.93637781 -1.97777511 -0.01782174 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.986444727 -0.0 -1.986444727 1.986444727 -1.986444727 0.0 -3.782485972 -3.782485972 3.782485972" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.693593107619 REF_stress="0.00023504834949105964 0.00023504834949105964 0.00023504834949105964 0.00014965969127751064 0.00014965969127751064 -0.00014965969127751064" REF_cohesion_energy=-13.64379638061655 pbc="T T T" +Ni -1.85950870 -3.84595287 1.85950870 0.00000000 -0.00000000 0.00000000 +Au -1.99319079 -1.99319023 0.00674606 -0.01274779 -0.01274779 0.01274779 +Au -3.71227134 -3.71227078 3.71227134 0.01274779 0.01274779 -0.01274779 +3 +Lattice="-1.962050887 0.0 -1.962050887 1.962050887 -1.962050887 0.0 -3.874285 -3.874285 3.874285" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.762044884808 REF_stress="0.00013588732704951885 0.00013588732704951885 0.00013588732704951885 0.0002607567627166443 0.0002607567627166443 -0.0002607567627166443" REF_cohesion_energy=-15.954823845107967 pbc="T T T" +Mn -1.92883875 -3.89088908 1.92883902 -0.00000000 0.00000000 0.00000000 +Au -2.01740132 -2.01740077 0.05535071 0.00274131 0.00274131 -0.00274131 +Au -3.80232706 -3.80232650 3.80232734 -0.00274131 -0.00274131 0.00274131 +3 +Lattice="2.107469222 -0.0 2.107469222 2.107469222 -0.0 -2.107469222 -2.107469222 5.59321043 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.21997050629 REF_stress="2.1117625149587388e-05 3.672630460797807e-05 2.1117625149587388e-05 0.0 0.0 -0.0" REF_cohesion_energy=-15.973299760489681 pbc="T T T" +Ti 0.00000000 3.72880736 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.10746922 5.51390100 0.00000000 -0.00000000 -0.00003240 0.00000000 +Au 2.10746922 1.94371372 0.00000000 0.00000000 0.00003240 -0.00000000 +2 +Lattice="1.961757795 -0.0 1.961757795 1.961757795 -1.961757795 0.0 3.946682755 1.98492496 -1.98492496" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6438.476822257693 REF_stress="0.00028187438786623164 0.00028187438786623164 0.00028187438786623164 -0.00020842177865027553 -0.00020842177865027553 0.00020842177865027553" REF_cohesion_energy=-14.437821885592712 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 3.93509917 0.01158358 -0.01158358 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.622402146 -0.0 -2.622402146 0.0 -3.708633769 -0.0 -1.742164452 1.854316884 4.364566598" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.729304071096 REF_stress="3.856261983837697e-05 -0.00028095623025103223 3.856261983837697e-05 -0.0 -0.0003195188500894092 0.0" REF_cohesion_energy=-10.064454221394044 pbc="T T T" +Tl -2.32898900 -1.85431688 -0.29341240 0.00000000 0.00000000 -0.00000000 +Au -4.34149543 -1.85431688 1.71909403 0.00650232 0.00000000 -0.00650232 +Au -2.05864702 0.00000000 2.05864776 -0.00650232 -0.00000000 0.00650232 +3 +Lattice="-2.490443812 -0.0 -2.490443812 2.490443812 -2.490443812 -0.0 -3.264690284 -3.264690284 3.264690284" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9011.069274242556 REF_stress="-0.00012762390851272379 -0.00012762390851272379 -0.00012762390851272379 2.4790255610385195e-05 2.4790255610385195e-05 -2.4790255610385195e-05" REF_cohesion_energy=-16.305838709755335 pbc="T T T" +Hf -1.34631180 -3.83675491 1.34631180 0.00000000 -0.00000000 0.00000000 +Au -1.95761049 -1.95760978 -0.53283332 0.00090477 0.00090477 -0.00090477 +Au -3.22545693 -3.22545622 3.22545693 -0.00090477 -0.00090477 0.00090477 +2 +Lattice="2.773680179 0.0 2.773680179 2.773680179 -0.0 -2.773680179 0.0 3.922588477 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9586.088751484254 REF_stress="2.9381043686382456e-05 3.1217358916781356e-05 2.9381043686382456e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-7.333223912753965 pbc="T T T" +Ba 2.77367939 1.96129424 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000078 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.268762234 -0.0 -2.268762234 2.268762234 -2.268762234 -0.0 -2.19836099 -2.19836099 2.19836099" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4280.373112805217 REF_stress="6.059840260316382e-05 6.059840260316382e-05 6.059840260316382e-05 -2.754472845598355e-05 -2.754472845598355e-05 2.754472845598355e-05" REF_cohesion_energy=-15.131833766757154 pbc="T T T" +Au -1.48904116 -1.48904116 -0.77972043 0.00000000 -0.00000000 -0.00000000 +N -0.19393473 -2.46269696 -2.07482686 -0.00006351 -0.00006351 0.00006351 +N -0.51538536 -2.78414759 0.51538600 0.00006351 0.00006351 -0.00006351 +3 +Lattice="-3.295316153 -0.0 -3.295316153 3.295316153 -3.295316153 -0.0 -1.887531475 -1.887531475 1.887531475" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.255577614775 REF_stress="7.253445160075668e-05 7.253445160075668e-05 7.253445160075668e-05 9.273391913514463e-05 9.273391913514463e-05 -9.273391913514463e-05" REF_cohesion_energy=-12.100702248571906 pbc="T T T" +Yb -0.15991695 -3.45523217 0.15991695 0.00000000 -0.00000000 0.00000000 +Au -1.41302865 -1.41302772 -1.88228750 -0.00000026 -0.00000026 0.00000026 +Au -0.31458993 -0.31458900 0.31458993 0.00000026 0.00000026 -0.00000026 +2 +Lattice="2.456510027 0.0 2.456510027 2.456510027 0.0 -2.456510027 -0.0 3.474031092 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4288.232800892854 REF_stress="-2.9381043686382456e-05 -2.9381043686382456e-05 -2.9381043686382456e-05 0.0 0.0 -0.0" REF_cohesion_energy=-4.72163876846389 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Br 2.45651003 1.73701555 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.035111191 -0.0 -2.035111191 -0.0 -2.878081873 0.0 -2.482566376 1.439040936 4.517677567" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7717.86840633346 REF_stress="0.00012854206612792322 -0.00014690521843191228 0.00012854206612792322 0.0 -0.0002754472845598355 -0.0" REF_cohesion_energy=-12.664134745530646 pbc="T T T" +Au -2.34588890 -1.43904094 0.31077828 0.00544842 -0.00000000 -0.00544842 +Au -4.35605130 -1.43904094 2.32094068 -0.00544842 0.00000000 0.00544842 +C -2.33341450 0.00000000 2.33341508 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.949385563 -0.0 -1.949385563 1.949385563 -1.949385563 -0.0 -3.935278122 -3.935278122 3.935278122" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.77965311239 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -0.00015884126742950514 -0.00015884126742950514 0.00015884126742950514" REF_cohesion_energy=-22.692459178888384 pbc="T T T" +Ir -5.83563991 -3.88625490 1.93686989 -0.00307247 -0.00307247 0.00307247 +Ir -2.02274550 -3.97213161 2.02274660 0.00307247 0.00307247 -0.00307247 +Au -1.96155364 -1.96155420 0.01216918 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.535995449 -0.0 -2.535995449 2.535995449 -2.535995449 -0.0 -3.244600959 -3.244600959 3.244600959" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19975.291280743382 REF_stress="-8.263418536795065e-05 -8.263418536795065e-05 -8.263418536795065e-05 2.754472845598355e-05 2.754472845598355e-05 -2.754472845598355e-05" REF_cohesion_energy=-13.951967428081844 pbc="T T T" +Sm 0.17152835 0.17152835 -0.17152835 0.00240347 0.00240347 -0.00240347 +Sm -1.48926478 -4.02526023 1.48926478 -0.00240347 -0.00240347 0.00240347 +Au -1.92686594 -1.92686594 -0.60912951 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-1.992465842 0.0 -1.992465842 -0.0 -2.817782349 -0.0 -2.921777195 1.408891174 4.914243037" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.71923426681 REF_stress="-1.3772364227991774e-05 -6.427103306396162e-06 -1.3772364227991774e-05 0.0 6.427103306396162e-06 0.0" REF_cohesion_energy=-10.500149831080307 pbc="T T T" +Au -2.36675286 -1.40889117 0.37428759 -0.00387825 0.00000000 0.00387825 +Au -4.84972533 -1.40889117 2.85726005 0.00387825 0.00000000 -0.00387825 +F -2.61200618 0.00000000 2.61200674 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.972872044 -9.34e-07 2.972872512 2.972872512 -2.972872044 -9.34e-07 3.963931731 0.991060154 -0.991058752" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10561.076311237228 REF_stress="0.00018454968065508977 0.00018454968065508977 0.00018454968065508977 1.652683707359013e-05 1.652683707359013e-05 -1.652683707359013e-05" REF_cohesion_energy=-9.741361322727244 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 4.95483814 -0.99090641 0.99090641 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.933277851 0.0 -1.933277851 1.933277851 -1.933277851 0.0 -6.256003695 -6.256003695 6.256003695" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7550.432128942651 REF_stress="8.17160277527512e-05 8.17160277527512e-05 8.17160277527512e-05 4.4071565529573677e-05 4.4071565529573677e-05 -4.4071565529573677e-05" REF_cohesion_energy=-7.14656713734621 pbc="T T T" +Au -2.44901225 -2.44901225 0.51573495 0.00012136 0.00012136 -0.00012136 +Au -0.28074640 -0.28074640 0.28074694 -0.00012136 -0.00012136 0.00012136 +He -3.52624225 -5.45952010 3.52624279 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.993979225 0.0 -1.993979225 -0.0 -2.81991247 0.0 -5.949436299 1.409956235 7.943415524" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.214914766394 REF_stress="1.2854206612792324e-05 1.4690521843191228e-05 1.2854206612792324e-05 -0.0 9.181576151994517e-07 0.0" REF_cohesion_energy=-6.255784268303614 pbc="T T T" +Ar -4.63095061 0.00000000 4.63095061 -0.00000000 0.00000000 0.00000000 +Au -2.88815512 -1.40995623 0.89417589 -0.00127938 0.00000000 0.00127938 +Au -0.42430980 0.00000000 0.42430980 0.00127938 -0.00000000 -0.00127938 +2 +Lattice="1.902824807 -0.0 1.902824807 1.902824807 -1.902824807 -0.0 5.601524151 3.698699344 -3.698699344" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3812.6263084116777 REF_stress="-8.997944628954627e-05 -8.997944628954627e-05 -8.997944628954627e-05 0.00013955995751031665 0.00013955995751031665 -0.00013955995751031665" REF_cohesion_energy=-3.457517258473672 pbc="T T T" +Au 4.70358683 0.89793695 -0.89793695 -0.00000000 0.00000000 0.00000000 +He -0.00000005 -0.00000032 0.00000032 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.510052602 0.0 2.510052602 2.510052602 0.0 -2.510052602 -2.510052602 4.138243211 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.627590397253 REF_stress="-0.00015700495219910624 -0.0003406364752389966 -0.00015700495219910624 -0.0 0.0 0.0" REF_cohesion_energy=-12.564071238753968 pbc="T T T" +Ge 0.00000000 2.75882820 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00462809 0.00000000 -0.00000000 0.00250425 -0.00000000 +Au 2.51005260 1.37478510 0.00000000 0.00000000 -0.00250425 0.00000000 +2 +Lattice="1.941344689 0.0 1.941344689 1.941344689 0.0 -1.941344689 -0.0 3.563536649 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7795.4009810059915 REF_stress="0.0001863859958854887 9.273391913514463e-05 0.0001863859958854887 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.74559696299093 pbc="T T T" +Co 1.94134414 1.78176806 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000055 -0.00000026 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.214460419 -0.0 -2.214460419 0.0 -3.131721669 -0.0 -2.701768727 1.565860834 4.916229146" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.218564321181 REF_stress="-0.00025341150179504865 -0.00019097678396148596 -0.00025341150179504865 0.0 6.243471783356271e-05 -0.0" REF_cohesion_energy=-15.223252055260673 pbc="T T T" +P -4.02434598 -1.56586083 1.80988619 0.00463236 0.00000000 -0.00463236 +P -3.43121431 0.00000000 3.43121493 -0.00463236 -0.00000000 0.00463236 +Au -2.37689578 -1.56586083 0.16243599 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.556998067 -0.0 -2.556998067 -0.0 -3.615975648 0.0 -2.706050895 1.807987824 5.263048962" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27617.66535199658 REF_stress="0.00029564675209422343 8.814313105914735e-05 0.00029564675209422343 -0.0 -0.00020658546341987663 0.0" REF_cohesion_energy=-10.680677274478512 pbc="T T T" +Er -0.19765041 0.00000000 0.19765061 -0.00752870 0.00000000 0.00752870 +Er -2.45871600 0.00000000 2.45871621 0.00752870 -0.00000000 -0.00752870 +Au -2.60668224 -1.80798782 0.04968438 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.485311213 -0.0 2.485311213 2.485311213 0.0 -2.485311213 -0.0 3.514719125 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16499.67279719424 REF_stress="0.00022862124618466345 0.00022311230049346675 0.00022862124618466345 0.0 0.0 0.0" REF_cohesion_energy=-7.985471872139897 pbc="T T T" +Tm 2.48531051 1.75735956 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.344522244 -0.0 -3.344522244 3.344522244 -3.344522244 -0.0 -1.810738432 -1.810738432 1.810738432" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.509641858926 REF_stress="0.00023137571903026182 0.00023137571903026182 0.00023137571903026182 2.1117625149587388e-05 2.1117625149587388e-05 -2.1117625149587388e-05" REF_cohesion_energy=-13.532867962525415 pbc="T T T" +Eu -0.09231892 -3.43684022 0.09231892 -0.00000000 0.00000000 0.00000000 +Au -1.41663350 -1.41663255 -1.92788875 -0.00000077 -0.00000077 0.00000077 +Au -0.30178816 -0.30178721 0.30178816 0.00000077 0.00000077 -0.00000077 +3 +Lattice="-2.054080766 0.0 -2.054080766 -0.0 -2.904909043 0.0 -2.387883361 1.452454522 4.441964127" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8032.87244183636 REF_stress="-0.0003066646434766169 -0.0001772044197334942 -0.0003066646434766169 0.0 0.00012946022374312269 0.0" REF_cohesion_energy=-11.679504795689354 pbc="T T T" +Au -2.27836876 -1.45245452 0.22428857 -0.01334891 0.00000000 0.01334891 +Au -4.32894424 -1.45245452 2.27486405 0.01334891 -0.00000000 -0.01334891 +O -2.27661612 0.00000000 2.27661670 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.262346388 -0.0 -2.262346388 2.262346388 -2.262346388 -0.0 -3.91096315 -3.91096315 3.91096315" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.064255400477 REF_stress="0.00030115569778542016 0.00030115569778542016 0.00030115569778542016 -5.417129929676765e-05 -5.417129929676765e-05 5.417129929676765e-05" REF_cohesion_energy=-8.05062851981711 pbc="T T T" +Mg -2.37563867 -0.11329292 -2.14905282 -0.00237030 -0.00237030 0.00237030 +Mg -1.73989908 -4.00224610 1.73990036 0.00237030 0.00237030 -0.00237030 +Au -2.05776887 -2.05776951 -0.20457623 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.412578551 -0.0 -2.412578551 -0.0 -3.41188474 -0.0 -1.777715352 1.70594237 4.190293903" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.605925890486 REF_stress="2.2035782764786838e-05 -0.00012762390851272379 2.2035782764786838e-05 0.0 -0.00015333232173830844 0.0" REF_cohesion_energy=-16.35925514468545 pbc="T T T" +Ti -1.98933653 0.00000000 1.98933653 -0.00000000 0.00000000 0.00000000 +Au -2.20965630 -1.70594237 -0.20292225 -0.00392068 -0.00000000 0.00392068 +Au -4.18159531 -1.70594237 1.76901676 0.00392068 0.00000000 -0.00392068 +2 +Lattice="2.026901964 -0.0 2.026901964 2.026901964 -2.026901964 0.0 4.026011741 1.999109777 -1.999109777" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5359.436422639692 REF_stress="-0.00011936048997592872 -0.00011936048997592872 -0.00011936048997592872 -4.590788075997259e-06 -4.590788075997259e-06 4.590788075997259e-06" REF_cohesion_energy=-11.306522545992266 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.03990783 -0.01389609 0.01389609 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.891424617 -0.0 -1.891424617 -0.0 -2.674893121 0.0 -2.827190443 1.33744656 4.71861506" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9481.226426011426 REF_stress="5.876208737276491e-05 -0.00029564675209422343 5.876208737276491e-05 0.0 -0.0003544088394669884 -0.0" REF_cohesion_energy=-21.96229588832648 pbc="T T T" +Mn -4.52821731 -1.33744656 2.63679350 0.00215587 -0.00000000 -0.00215587 +Mn -2.70566573 0.00000000 2.70566654 -0.00215587 0.00000000 0.00215587 +Au -2.20334630 -1.33744656 0.31192249 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.862298873 0.0 -1.862298873 1.862298873 -1.862298873 0.0 -3.689402836 -3.689402836 3.689402836" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9480.92624635145 REF_stress="8.5388658213549e-05 8.5388658213549e-05 8.5388658213549e-05 3.397183176237971e-05 3.397183176237971e-05 -3.397183176237971e-05" REF_cohesion_energy=-21.662116228349987 pbc="T T T" +Mn -3.57415594 -3.57415594 3.57415594 -0.00187562 -0.00187562 0.00187562 +Mn -1.95408304 -3.81638191 1.95408304 0.00187562 0.00187562 -0.00187562 +Au -1.85056751 -1.85056751 -0.01173136 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.053586577 -0.0 2.053586577 2.053586577 -0.0 -2.053586577 -2.053586577 4.833202523 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8032.8724680953455 REF_stress="0.00014874153366231118 0.00020474914818947773 0.00014874153366231118 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.679531054674953 pbc="T T T" +Au 2.05358600 4.67218678 0.00000000 -0.00000000 -0.00170181 0.00000000 +Au 2.05358600 1.77208170 0.00000000 0.00000000 0.00170181 -0.00000000 +O -0.00000058 3.22213424 0.00000000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.975956209 0.0 1.975956209 1.975956209 0.0 -1.975956209 -1.975956209 5.974643977 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.769129113398 REF_stress="-0.0002644293931774421 -0.0002681020236382399 -0.0002644293931774421 -0.0 -0.0 0.0" REF_cohesion_energy=-16.724929464597153 pbc="T T T" +V 0.00000000 3.98309609 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.97595621 5.85147562 0.00000000 -0.00000000 0.00154780 -0.00000000 +Au 1.97595621 2.11471657 0.00000000 0.00000000 -0.00154780 0.00000000 +2 +Lattice="1.935280208 0.0 1.935280208 1.935280208 -0.0 -1.935280208 -0.0 4.272061372 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5901.174220503463 REF_stress="1.744499468878958e-05 -7.528892444635504e-05 1.744499468878958e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.15046941536366 pbc="T T T" +W 1.93527966 2.13603123 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000055 0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.477740117 0.0 -2.477740117 0.0 -3.504053756 -0.0 -1.833598618 1.752026878 4.311338734" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8727.618800816783 REF_stress="0.00017353178927269637 -2.2953940379986292e-05 0.00017353178927269637 -0.0 -0.00019648572965268266 -0.0" REF_cohesion_energy=-15.190792103281638 pbc="T T T" +Sc -2.04831303 0.00000000 2.04831303 -0.00000000 0.00000000 0.00000000 +Au -2.28216069 -1.75202688 -0.19557943 0.00480796 0.00000000 -0.00480796 +Au -4.29220550 -1.75202688 1.81446538 -0.00480796 -0.00000000 0.00480796 +3 +Lattice="-2.339103795 0.0 -2.339103795 -0.0 -3.284419277 0.0 -3.142596695 1.642209639 5.48170049" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.7838975582745 REF_stress="0.00016618652835110077 -0.00020107651772867995 0.00016618652835110077 0.0 -3.672630460797807e-05 -0.0" REF_cohesion_energy=-9.895226178574376 pbc="T T T" +In -0.14490426 -0.00000006 0.14490426 0.00414076 -0.00000000 -0.00414076 +In -2.72986147 -0.00000006 2.72986147 -0.00414076 0.00000000 0.00414076 +Au -2.60693476 -1.64220970 0.26783097 -0.00000000 0.00000000 0.00000000 +2 +Lattice="1.979967072 -0.0 1.979967072 1.979967072 0.0 -1.979967072 0.0 4.573229882 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3984.7341763194822 REF_stress="0.00019648572965268266 0.00022311230049346675 0.00019648572965268266 -0.0 0.0 -0.0" REF_cohesion_energy=-8.422255407622288 pbc="T T T" +As 1.97996651 2.28661523 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000056 0.00000029 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="1.950936096 0.0 1.950936096 1.950936096 -1.950936096 -0.0 3.731581003 1.780644907 -1.780644907" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8405.626393764982 REF_stress="0.00013405101181911995 0.00013405101181911995 0.00013405101181911995 -2.754472845598355e-05 -2.754472845598355e-05 2.754472845598355e-05" REF_cohesion_energy=-9.693367690080777 pbc="T T T" +Ni 1.95093554 -1.95093554 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 3.81672605 -0.08514504 0.08514559 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.385235391 -0.0 -2.385235391 2.385235391 -2.385235391 -0.0 -3.861257811 -3.861257811 3.861257811" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6236.890561794644 REF_stress="-0.00025341150179504865 -0.00025341150179504865 -0.00025341150179504865 -8.263418536795066e-06 -8.263418536795066e-06 8.263418536795066e-06" REF_cohesion_energy=-14.384856323944405 pbc="T T T" +Sc -0.12340773 -2.50864245 -2.26182699 0.00125264 0.00125264 -0.00125264 +Sc -1.65568683 -4.04092155 1.65568751 -0.00125264 -0.00125264 0.00125264 +Au -2.08216498 -2.08216430 -0.30306974 0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.430516861 0.0 2.430516861 2.430516861 -0.0 -2.430516861 -0.0 3.568434432 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.350421027464 REF_stress="6.243471783356271e-05 -0.0002111762514958739 6.243471783356271e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-8.079167253364176 pbc="T T T" +Sn 2.43051617 1.78421756 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000069 0.00000035 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.928857483 -9.2e-07 2.928857944 2.928857944 -2.928857483 -9.2e-07 3.905050909 0.976193886 -0.976192505" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.281465772556 REF_stress="-0.0004976414274381028 -0.0004976414274381028 -0.0004976414274381028 -1.8363152303989035e-06 -1.8363152303989035e-06 1.8363152303989035e-06" REF_cohesion_energy=-7.847598296457363 pbc="T T T" +Ho 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 4.88138317 -0.97633226 0.97633226 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.960876416 -9.31e-07 2.960876881 2.960876881 -2.960876416 -9.31e-07 3.947943125 0.987067174 -0.987065778" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10953.132991650338 REF_stress="-0.00034889989377579167 -0.00034889989377579167 -0.00034889989377579167 1.4690521843191228e-05 1.4690521843191228e-05 -1.4690521843191228e-05" REF_cohesion_energy=-9.602123147938983 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 4.93484821 -0.98690509 0.98690509 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.939340581 -0.0 1.939340581 1.939340581 -0.0 -1.939340581 -1.939340581 5.84906124 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9639.484422946298 REF_stress="-9.273391913514463e-05 0.0002736109693294366 -9.273391913514463e-05 0.0 0.0 0.0" REF_cohesion_energy=-17.797035733397934 pbc="T T T" +Rh 1.93934003 2.05581162 0.00000000 -0.00000000 -0.00228982 0.00000000 +Rh -0.00000055 3.79325624 0.00000000 0.00000000 0.00228982 -0.00000000 +Au 3.87868061 0.00000331 0.00000000 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-1.861204975 -0.0 -1.861204975 0.0 -2.632141313 -0.0 -6.31661358 1.316070657 8.177818555" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5388.990051950186 REF_stress="-0.00013129653897352159 -0.0001827133654246909 -0.00013129653897352159 0.0 -5.049866883596985e-05 -0.0" REF_cohesion_energy=-3.0560431750864154 pbc="T T T" +Au -3.34634091 -1.31607066 1.48513647 -0.00000000 0.00000000 0.00000000 +Ne -4.99305938 0.00000000 4.99305991 -0.00104592 -0.00000000 0.00104592 +Ne -8.01623602 -1.31607066 6.15503157 0.00104592 0.00000000 -0.00104592 +2 +Lattice="2.016461888 0.0 2.016461888 2.016461888 -2.016461888 -0.0 3.051113875 1.034651987 -1.034651987" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3752.700629188939 REF_stress="-0.00012486943566712542 -0.00012486943566712542 -0.00012486943566712542 0.00013588732704951885 0.00013588732704951885 -0.00013588732704951885" REF_cohesion_energy=-6.29696522324366 pbc="T T T" +H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 3.54201883 -0.49090495 0.49090495 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.288310138 -7.19e-07 2.288310497 2.288310497 -2.288310138 -7.19e-07 3.051080346 0.762770568 -0.762769489" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3980.5320658491733 REF_stress="-8.263418536795066e-06 -8.263418536795066e-06 -8.263418536795066e-06 0.0 0.0 -0.0" REF_cohesion_energy=-9.444564913343129 pbc="T T T" +Au 3.81384984 -0.76276950 0.76276950 -0.00000000 0.00000000 0.00000000 +C -0.00000065 0.00000065 -0.00000065 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.333827381 -7.33e-07 2.333827748 2.333827748 -2.333827381 -7.33e-07 3.111769652 0.777942638 -0.777941538" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4295.250170525088 REF_stress="1.4690521843191228e-05 1.4690521843191228e-05 1.4690521843191228e-05 9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-8.174004136518306 pbc="T T T" +Au 3.88971173 -0.77794208 0.77794208 -0.00000000 -0.00000000 0.00000000 +O -0.00000066 0.00000066 -0.00000066 0.00000000 -0.00000000 0.00000000 +3 +Lattice="1.948561886 -0.0 1.948561886 1.948561886 -0.0 -1.948561886 -1.948561886 5.813120102 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.790818192729 REF_stress="0.00014231443035591501 0.00012395127805192599 0.00014231443035591501 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.362615124728109 pbc="T T T" +Fe 0.00000000 3.87541413 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.94856189 5.67321454 0.00000000 0.00000000 0.01661884 0.00000000 +Au 1.94856189 2.07761373 0.00000000 -0.00000000 -0.01661884 -0.00000000 +2 +Lattice="1.976603426 -0.0 1.976603426 1.976603426 0.0 -1.976603426 -0.0 3.477943211 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8405.79662573342 REF_stress="8.5388658213549e-05 0.00017169547404229747 8.5388658213549e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-9.86359965851807 pbc="T T T" +Ni 1.97660287 1.73897189 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000056 0.00000028 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.598164409 0.0 -2.598164409 -0.0 -3.674187948 0.0 -1.9075186 1.837093974 4.50568301" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.107147607494 REF_stress="-0.00020107651772867995 -0.00011476970189993147 -0.00020107651772867995 -0.0 9.181576151994517e-05 0.0" REF_cohesion_energy=-12.957790431693866 pbc="T T T" +Tb -2.13773424 0.00000000 2.13773424 0.00000000 -0.00000000 -0.00000000 +Au -2.35662790 -1.83709397 -0.24153650 -0.00073302 0.00000000 0.00073302 +Au -4.51700500 -1.83709397 1.91884059 0.00073302 -0.00000000 -0.00073302 +3 +Lattice="-2.001040865 -0.0 -2.001040865 2.001040865 -2.001040865 0.0 -4.060580196 -4.060580196 4.060580196" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.418205713166 REF_stress="-7.528892444635504e-05 -7.528892444635504e-05 -7.528892444635504e-05 6.151656021836326e-05 6.151656021836326e-05 -6.151656021836326e-05" REF_cohesion_energy=-18.674602360064455 pbc="T T T" +Mo -2.04003938 -4.04107968 2.04003938 0.00000000 -0.00000000 0.00000000 +Au -2.05040833 -2.05040776 0.04936746 -0.00006376 -0.00006376 0.00006376 +Au -6.03175216 -4.03071073 2.02967043 0.00006376 0.00006376 -0.00006376 +3 +Lattice="-2.477419544 0.0 -2.477419544 -0.0 -3.51977004 0.0 -1.587762144 1.75988502 4.065181688" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.14040940435 REF_stress="-0.00019740388726788213 0.00028279254548143116 -0.00019740388726788213 0.0 -0.0001028336529023386 -0.0" REF_cohesion_energy=-13.249924218200249 pbc="T T T" +Si -1.88431470 -0.00000133 1.88431470 0.00000000 -0.00000000 -0.00000000 +Au -2.17214534 -1.75988635 -0.30527420 -0.00057670 0.00000000 0.00057670 +Au -4.07390360 -1.75988635 1.59648406 0.00057670 -0.00000000 -0.00057670 +2 +Lattice="2.003885514 0.0 2.003885514 2.003885514 -2.003885514 -0.0 3.565174353 1.561288839 -1.561288839" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4396.490226783839 REF_stress="-9.640654959594242e-05 -9.640654959594242e-05 -9.640654959594242e-05 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-6.387913000208755 pbc="T T T" +Au 3.78647155 -0.22129835 0.22129835 0.00000000 0.00000000 0.00000000 +F -0.00000114 -0.00000001 0.00000001 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="2.514996524 -0.0 2.514996524 2.514996524 -0.0 -2.514996524 -0.0 3.556737674 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11856.966021429826 REF_stress="-0.00021943967003266895 -0.00022127598526306785 -0.00021943967003266895 -0.0 0.0 -0.0" REF_cohesion_energy=-9.237979446124882 pbc="T T T" +Sm 2.51499581 1.77836884 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.154526572 -0.0 2.154526572 2.154526572 0.0 -2.154526572 -2.154526572 5.728268723 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.146249346624 REF_stress="-8.079787013755175e-05 -3.397183176237971e-05 -8.079787013755175e-05 0.0 -0.0 0.0" REF_cohesion_energy=-9.391427057924375 pbc="T T T" +Cd 0.00000000 3.81884630 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00364225 0.00000000 0.00000000 -0.00302979 -0.00000000 +Au 2.15452657 1.90578163 0.00000000 -0.00000000 0.00302979 0.00000000 +3 +Lattice="-2.416711011 0.0 -2.416711011 0.0 -3.41774578 -0.0 -1.908311097 1.70887289 4.325022108" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614339763736 REF_stress="4.866235360557094e-05 0.00014139627274071558 4.866235360557094e-05 -0.0 9.273391913514463e-05 0.0" REF_cohesion_energy=-10.93237034525555 pbc="T T T" +Mg -2.07777705 0.00000000 2.07777705 0.00000000 0.00000000 -0.00000000 +Au -2.27897707 -1.70887289 -0.13773394 0.00438373 0.00000000 -0.00438373 +Au -4.29328804 -1.70887289 1.87657703 -0.00438373 -0.00000000 0.00438373 +3 +Lattice="-3.334854579 -0.0 -3.334854579 3.334854579 -3.334854579 0.0 -2.088878691 -2.088878691 2.088878691" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.31275637897 REF_stress="-0.00016802284358149967 -0.00016802284358149967 -0.00016802284358149967 -4.1317092683975326e-05 -4.1317092683975326e-05 4.1317092683975326e-05" REF_cohesion_energy=-15.214473091868058 pbc="T T T" +La -0.28096698 -3.61582061 0.28096698 -0.00000000 0.00000000 0.00000000 +Au -1.45976382 -1.45976288 -1.87509076 -0.00000129 -0.00000129 0.00000129 +Au 2.98670856 -3.68299966 0.34814602 0.00000129 0.00000129 -0.00000129 +2 +Lattice="2.497502607 -0.0 2.497502607 2.497502607 -2.497502607 -0.0 3.922816975 1.425314368 -1.425314368" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.273043482807 REF_stress="0.0002855470183270295 0.0002855470183270295 0.0002855470183270295 -1.744499468878958e-05 -1.744499468878958e-05 1.744499468878958e-05" REF_cohesion_energy=-12.057563802107325 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.45891109 -0.53609412 0.53609412 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-3.180646935 -0.0 -3.180646935 3.180646935 -3.180646935 -0.0 -2.061617212 -2.061617212 2.061617212" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.575129540275 REF_stress="-7.620708206155449e-05 -7.620708206155449e-05 -7.620708206155449e-05 0.00014782337604711171 0.00014782337604711171 -0.00014782337604711171" REF_cohesion_energy=-9.910279690573589 pbc="T T T" +Tl -1.74742083 -1.74742083 -1.43322520 -0.00000000 0.00000000 0.00000000 +Au -1.96344967 -1.96344967 1.96345057 -0.00299019 -0.00299019 0.00299019 +Au -0.41236227 -3.59300921 0.41236317 0.00299019 0.00299019 -0.00299019 +3 +Lattice="1.960678583 -0.0 1.960678583 1.960678583 0.0 -1.960678583 -1.960678583 7.241568587 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.487888085772 REF_stress="-0.00013864179989511721 -0.00012578759328232489 -0.00013864179989511721 -0.0 -0.0 0.0" REF_cohesion_energy=-12.980816914152456 pbc="T T T" +As 1.96067803 2.24475116 0.00000000 -0.00000000 0.00034504 0.00000000 +As -0.00000055 4.99681743 0.00000000 0.00000000 -0.00034504 -0.00000000 +Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.584881403 -8.12e-07 2.584881809 2.584881809 -2.584881403 -8.12e-07 3.446508685 0.861627688 -0.86162647" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4064.473247414424 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-7.934758513123597 pbc="T T T" +Au 4.30813522 -0.86162653 0.86162653 -0.00000000 -0.00000000 0.00000000 +S -0.00000073 0.00000073 -0.00000073 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.600077824 -0.0 -2.600077824 -0.0 -3.677074307 0.0 -1.918241288 1.838537154 4.518319113" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.878632876178 REF_stress="0.00020658546341987663 0.0002488207137190514 0.00020658546341987663 -0.0 4.6826038375172033e-05 0.0" REF_cohesion_energy=-13.169277641078224 pbc="T T T" +Gd -2.14552063 0.00000000 2.14552063 -0.00000000 0.00000000 0.00000000 +Au -2.35605625 -1.83853715 -0.24402158 -0.02198833 0.00000000 0.02198833 +Au -4.53506284 -1.83853715 1.93498502 0.02198833 -0.00000000 -0.02198833 +2 +Lattice="2.920960501 -9.18e-07 2.92096096 2.92096096 -2.920960501 -9.18e-07 3.894612374 0.973652332 -0.973650955" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.16694469749 REF_stress="-9.181576151994517e-06 -9.181576151994517e-06 -9.181576151994517e-06 -0.0 -0.0 0.0" REF_cohesion_energy=-7.79386305339176 pbc="T T T" +Pb 4.86826609 -0.97365372 0.97365372 0.00000000 0.00000000 -0.00000000 +Au -0.00000083 0.00000083 -0.00000083 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.001110081 -0.0 -2.001110081 2.001110081 -2.001110081 -0.0 -4.043979503 -4.043979503 4.043979503" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.78544673868 REF_stress="-0.00022127598526306785 -0.00022127598526306785 -0.00022127598526306785 -5.6007614527166554e-05 -5.6007614527166554e-05 5.6007614527166554e-05" REF_cohesion_energy=-14.67208694457986 pbc="T T T" +Pt -2.02895002 -4.03005953 2.02895002 0.00000000 -0.00000000 -0.00000000 +Au -2.02533003 -2.02532946 0.02421995 -0.00554304 -0.00554304 0.00554304 +Au -4.03368009 -4.03367952 4.03368009 0.00554304 0.00554304 -0.00554304 +3 +Lattice="2.63072652 0.0 2.63072652 2.63072652 -0.0 -2.63072652 -2.63072652 4.871746987 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16673.16647217357 REF_stress="-6.977997875515833e-05 1.5608679458390678e-05 -6.977997875515833e-05 -0.0 0.0 0.0" REF_cohesion_energy=28.71490361553151 pbc="T T T" +Ce 2.63072578 1.71357794 0.00000000 -0.00000000 0.00151258 -0.00000000 +Ce -0.00000074 3.15816905 0.00000000 0.00000000 -0.00151258 0.00000000 +Au -0.00000074 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.335297166 -0.0 -2.335297166 0.0 -3.302608894 -0.0 -2.881125284 1.651304447 5.21642245" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.522843741404 REF_stress="-3.856261983837697e-05 -6.151656021836326e-05 -3.856261983837697e-05 -0.0 -2.2953940379986292e-05 0.0" REF_cohesion_energy=-15.01713827070489 pbc="T T T" +Sc -0.14566111 0.00000000 0.14566121 -0.00061424 -0.00000000 0.00061424 +Sc -2.55352137 0.00000000 2.55352147 0.00061424 0.00000000 -0.00061424 +Au -2.51723982 -1.65130445 0.18194276 0.00000000 0.00000000 -0.00000000 +2 +Lattice="1.981949823 0.0 1.981949823 1.981949823 -1.981949823 -0.0 4.05102622 2.069076397 -2.069076397" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5901.198495370839 REF_stress="-0.00022403045810866622 -0.00022403045810866622 -0.00022403045810866622 -2.3872097995185745e-05 -2.3872097995185745e-05 2.3872097995185745e-05" REF_cohesion_energy=-15.174744282739084 pbc="T T T" +W 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 4.00746293 0.04356329 -0.04356329 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.815474517 -8.85e-07 2.815474959 2.815474959 -2.815474517 -8.85e-07 3.753966269 0.938492195 -0.938490868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4288.705411609255 REF_stress="-5.7843929757565454e-05 -5.7843929757565454e-05 -5.7843929757565454e-05 0.0 0.0 -0.0" REF_cohesion_energy=-5.194249484864486 pbc="T T T" +Au 4.69245708 -0.93849081 0.93849081 0.00000000 0.00000000 -0.00000000 +Br -0.00000080 0.00000080 -0.00000080 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.108323103 -0.0 2.108323103 2.108323103 -0.0 -2.108323103 -2.108323103 6.098624493 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.102533673484 REF_stress="0.0002203578276478684 -0.00019281309919188483 0.0002203578276478684 0.0 0.0 0.0" REF_cohesion_energy=-8.29561310288409 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.10832310 2.06982626 0.00000000 0.00000000 0.00283567 0.00000000 +Au 0.00000000 4.02879823 0.00000000 -0.00000000 -0.00283567 -0.00000000 +3 +Lattice="-1.96572746 0.0 -1.96572746 -0.0 -3.851611865 0.0 -1.976322504 1.925805932 3.942049964" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.339707349352 REF_stress="0.00026626570840784103 -0.0005086593188204962 0.00026626570840784103 0.0 0.0003029920130158191 -0.0" REF_cohesion_energy=-22.252513415851354 pbc="T T T" +Ir -3.90330063 -1.92580565 1.93757372 0.00549856 -0.00000000 -0.00549856 +Ir -2.01153993 0.00000029 2.01154048 -0.00549856 0.00000000 0.00549856 +Au -1.96925902 -1.92580565 0.00353212 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.065731631 6.35e-07 -2.065731236 1.73e-07 -2.921385411 7.25e-07 -6.550697336 1.460691224 8.616427184" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4883.684244899178 REF_stress="-0.00011293338666953257 -0.0002433117680278547 -0.00011293338666953257 0.0 -0.00012946022374312269 -0.0" REF_cohesion_energy=-2.1162958592985888 pbc="T T T" +Ar -8.60285303 -1.46059169 6.53726784 -0.00384920 -0.00002365 0.00381603 +Ar -5.06927916 -0.00010253 5.06913868 0.00384894 0.00002365 -0.00381577 +Au -3.56071935 -1.46069289 1.49499121 0.00000026 -0.00000000 -0.00000026 +3 +Lattice="-2.04865499 -0.0 -2.04865499 2.04865499 -2.04865499 -0.0 -4.073609682 -4.073609682 4.073609682" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.517643458961 REF_stress="-0.00013864179989511721 -0.00013864179989511721 -0.00013864179989511721 -0.0001083425985935353 -0.0001083425985935353 0.0001083425985935353" REF_cohesion_energy=-18.197871479662354 pbc="T T T" +Nb -2.03285586 -4.08151027 2.03285586 0.00000000 -0.00000000 -0.00000000 +Au -2.05847706 -2.05847648 0.00982207 0.00624804 0.00624804 -0.00624804 +Au -6.10454464 -4.05588907 2.00723466 -0.00624804 -0.00624804 0.00624804 +3 +Lattice="-1.868888545 -0.0 -1.868888545 1.868888545 -1.868888545 0.0 -3.602932442 -3.602932442 3.602932442" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.116492397741 REF_stress="0.00012027864759112817 0.00012027864759112817 0.00012027864759112817 -6.794366352475943e-05 -6.794366352475943e-05 6.794366352475943e-05" REF_cohesion_energy=-17.922494963841018 pbc="T T T" +Co -3.51117175 -3.51117175 3.51117175 -0.00354838 -0.00354838 0.00354838 +Co -1.87075263 -3.73964118 1.87075263 0.00354838 0.00354838 -0.00354838 +Au -1.82394024 -1.82394024 -0.04494830 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.206577283 0.0 -2.206577283 0.0 -3.120560302 -0.0 -2.034423643 1.560280151 4.241000925" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7683.058847888272 REF_stress="8.997944628954627e-05 -1.744499468878958e-05 8.997944628954627e-05 -0.0 -0.00010742444097833584 0.0" REF_cohesion_energy=-21.32076054697154 pbc="T T T" +V -4.12721600 -1.56028015 1.92063934 0.00590891 0.00000000 -0.00590891 +V -2.20559168 0.00000000 2.20559231 -0.00590891 -0.00000000 0.00590891 +Au -2.14919202 -1.56028015 -0.05738464 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-3.352463154 -0.0 -3.352463154 3.352463154 -3.352463154 -0.0 -1.792359873 -1.792359873 1.792359873" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.712810118244 REF_stress="-0.00017904073496389307 -0.00017904073496389307 -0.00017904073496389307 -3.672630460797807e-05 -3.672630460797807e-05 3.672630460797807e-05" REF_cohesion_energy=-13.86799748244266 pbc="T T T" +Sm -0.07741916 -3.42988136 0.07741963 0.00000000 -0.00000000 -0.00000000 +Au -1.41621477 -1.41621383 -1.93624791 -0.00000797 -0.00000797 0.00000797 +Au -0.29872682 -0.29872587 0.29872729 0.00000797 0.00000797 -0.00000797 +3 +Lattice="-2.733375583 0.0 -2.733375583 2.733375583 -2.733375583 0.0 -4.127660676 -4.127660676 4.127660676" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16028.89273807246 REF_stress="-0.00026626570840784103 -0.00026626570840784103 -0.00026626570840784103 1.0099733767193969e-05 1.0099733767193969e-05 -1.0099733767193969e-05" REF_cohesion_energy=-15.046483454560075 pbc="T T T" +La -0.17652105 -0.17652105 0.17652105 0.01038366 0.01038366 -0.01038366 +La -1.66412780 -4.39750338 1.66412780 -0.01038366 -0.01038366 0.01038366 +Au -2.28701222 -2.28701222 -0.44636336 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.95314719 -0.0 -2.95314719 2.95314719 -2.95314719 -0.0 -2.606647967 -2.606647967 2.606647967" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.788962337245 REF_stress="-7.712523967675394e-05 -7.712523967675394e-05 -7.712523967675394e-05 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-11.853310801945554 pbc="T T T" +Bi -1.85326535 -1.85326535 -1.09988100 -0.00000000 0.00000000 0.00000000 +Au 0.41086228 -5.49543210 2.54228574 -0.00121202 -0.00121202 0.00121202 +Au -0.81774658 -3.77089377 0.81774741 0.00121202 0.00121202 -0.00121202 +3 +Lattice="-2.541515789 -0.0 -2.541515789 2.541515789 -2.541515789 -0.0 -4.027933644 -4.027933644 4.027933644" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23346.87069529253 REF_stress="5.7843929757565454e-05 5.7843929757565454e-05 5.7843929757565454e-05 -1.3772364227991774e-05 -1.3772364227991774e-05 1.3772364227991774e-05" REF_cohesion_energy=-10.922292897230363 pbc="T T T" +Tb -0.15707926 -0.15707926 0.15707926 -0.00161491 -0.00161491 0.00161491 +Tb -1.68103898 -4.22255477 1.68103898 0.00161491 0.00161491 -0.00161491 +Au -2.18981702 -2.18981702 -0.35169877 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.51513237 -0.0 2.51513237 2.51513237 -0.0 -2.51513237 -2.51513237 5.941113337 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-31017.91105126817 REF_stress="0.00018454968065508977 0.0003176825348590103 0.00018454968065508977 0.0 -0.0 -0.0" REF_cohesion_energy=-9.951612492066488 pbc="T T T" +Yb 2.51513166 1.65974741 0.00000000 -0.00000000 -0.00693015 0.00000000 +Yb -0.00000071 4.28136593 0.00000000 0.00000000 0.00693015 -0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.068933691 -0.0 2.068933691 2.068933691 -0.0 -2.068933691 -0.0 2.925914062 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.7033096821015 REF_stress="-0.00023229387664546128 -0.00023229387664546128 -0.00023229387664546128 -0.0 0.0 -0.0" REF_cohesion_energy=-8.247567228421758 pbc="T T T" +Be 2.06893311 1.46295703 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000059 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.03232661 -0.0 -2.03232661 0.0 -3.904688964 -0.0 -1.906779496 1.952344482 3.939106107" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.676749730539 REF_stress="0.00012486943566712542 -0.0001652683707359013 0.00012486943566712542 0.0 -0.0002075036210350761 -0.0" REF_cohesion_energy=-16.632550081738373 pbc="T T T" +V -1.94862948 0.00000000 1.94862948 -0.00000000 -0.00000000 0.00000000 +Au -2.00823755 -1.95234448 -0.02408906 -0.00834991 -0.00000000 0.00834991 +Au -3.92134801 -1.95234448 1.88902140 0.00834991 0.00000000 -0.00834991 +3 +Lattice="2.440034874 0.0 2.440034874 2.440034874 0.0 -2.440034874 -2.440034874 5.982850314 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.56105363007 REF_stress="-0.0014314077220959453 -0.0017913255072541303 -0.0014314077220959453 0.0 0.0 0.0" REF_cohesion_energy=-15.202971389968297 pbc="T T T" +Lu 2.44003418 1.72432987 0.00000000 -0.00000000 0.01627148 0.00000000 +Lu -0.00000069 4.25852721 0.00000000 0.00000000 -0.01627148 -0.00000000 +Au 4.88006906 0.00000338 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.654901086 0.0 -2.654901086 -0.0 -3.755277465 0.0 -2.025062027 1.877638733 4.679963113" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17383.94782509576 REF_stress="0.004024284827419197 0.001898749948232466 0.004024284827419197 0.0 -0.002051164112355575 -0.0" REF_cohesion_energy=-15.394695918861544 pbc="T T T" +Pr -0.03427170 0.00000000 0.03427170 0.53792569 -0.00000000 -0.53792569 +Pr -2.20073625 0.00000000 2.20073625 -0.53792569 0.00000000 0.53792569 +Au -2.44495451 -1.87763873 -0.20994657 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-3.299345112 -0.0 -3.299345112 3.299345112 -3.299345112 -0.0 -1.991827611 -1.991827611 1.991827611" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.333001834213 REF_stress="8.079787013755175e-05 8.079787013755175e-05 8.079787013755175e-05 6.427103306396162e-06 6.427103306396162e-06 -6.427103306396162e-06" REF_cohesion_energy=-11.897373765612429 pbc="T T T" +Ca -0.22810474 -3.52744892 0.22810474 0.00000000 -0.00000000 0.00000000 +Au -1.43175432 -1.43175339 -1.86759079 -0.00000000 -0.00000000 0.00000000 +Au -0.33197266 -0.33197173 0.33197266 0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.689533464 0.0 2.689533464 2.689533464 0.0 -2.689533464 -2.689533464 6.066854682 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.019399588617 REF_stress="-0.00025341150179504865 -9.548839198074298e-05 -0.00025341150179504865 0.0 -0.0 0.0" REF_cohesion_energy=-8.948329547136382 pbc="T T T" +Cs 0.00000000 4.04456903 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.86608447 0.00000000 0.00000000 -0.00215896 -0.00000000 +Au 2.68953346 1.15619891 0.00000000 -0.00000000 0.00215896 0.00000000 +3 +Lattice="-2.624011895 0.0 -2.624011895 -0.0 -3.71091393 -0.0 -1.719353684 1.855456965 4.343365579" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.533001365231 REF_stress="0.00020015836011348046 0.00035073620900619054 0.00020015836011348046 -0.0 0.00015057784889271008 0.0" REF_cohesion_energy=-12.06099580343107 pbc="T T T" +Sb -2.02090667 0.00000000 2.02090667 -0.00000000 0.00000000 0.00000000 +Au -2.31770424 -1.85545696 -0.30630766 0.03574810 0.00000000 -0.03574810 +Au -0.00475542 0.00000000 0.00475542 -0.03574810 -0.00000000 0.03574810 +3 +Lattice="2.04776479 0.0 2.04776479 2.04776479 0.0 -2.04776479 -2.04776479 6.06654455 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.94085735023 REF_stress="0.00016435021312070184 0.00013772364227991775 0.00016435021312070184 0.0 0.0 0.0" REF_cohesion_energy=-18.621085370930814 pbc="T T T" +Nb 0.00000000 4.04436284 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.04776479 6.02015705 0.00000000 0.00000000 -0.00042603 0.00000000 +Au 2.04776479 2.06856863 0.00000000 -0.00000000 0.00042603 -0.00000000 +3 +Lattice="-2.336848372 0.0 -2.336848372 -0.0 -3.30469445 0.0 -1.77951896 1.652347225 4.116367332" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9861.05511842134 REF_stress="-9.916102244154078e-05 -3.580814699277862e-05 -9.916102244154078e-05 0.0 4.5907880759972583e-05 -0.0" REF_cohesion_energy=-16.180257105741475 pbc="T T T" +Cr -1.96529521 0.00000000 1.96529521 -0.00000000 0.00000000 0.00000000 +Au -2.17646681 -1.65234722 -0.16038156 0.00186379 -0.00000000 -0.00186379 +Au -4.09097199 -1.65234722 1.75412362 -0.00186379 0.00000000 0.00186379 +2 +Lattice="2.938476904 -9.23e-07 2.938477365 2.938477365 -2.938476904 -9.23e-07 3.917979543 0.979503101 -0.979501716" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13543.191265202824 REF_stress="0.0002341301918758602 0.0002341301918758602 0.0002341301918758602 -2.7544728455983548e-06 -2.7544728455983548e-06 2.7544728455983548e-06" REF_cohesion_energy=-8.158678679124932 pbc="T T T" +Tb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au 4.89746691 -0.97948736 0.97948736 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.563832536 -8.06e-07 2.563832939 2.563832939 -2.563832536 -8.06e-07 3.418443834 0.854611701 -0.854610493" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3928.7399585171906 REF_stress="4.4071565529573677e-05 4.4071565529573677e-05 4.4071565529573677e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-9.183917058180668 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 4.27305465 -0.85461082 0.85461082 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.436355842 0.0 -2.436355842 0.0 -3.44553984 -0.0 -2.057138313 1.72276992 4.493494155" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.69651734687 REF_stress="-0.00014782337604711171 -0.0001101789138239342 -0.00014782337604711171 0.0 3.856261983837697e-05 -0.0" REF_cohesion_energy=-8.682890466209756 pbc="T T T" +Mg -0.07789443 0.00000000 0.07789443 0.00056127 0.00000000 -0.00056127 +Mg -2.10564880 0.00000000 2.10564880 -0.00056127 -0.00000000 0.00056127 +Au -2.30994954 -1.72276992 -0.12640631 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.061154059 -0.0 -2.061154059 2.061154059 -2.061154059 -0.0 -3.776055535 -3.776055535 3.776055535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13751.98356053009 REF_stress="9.089760390474572e-05 9.089760390474572e-05 9.089760390474572e-05 0.0001065062833631364 0.0001065062833631364 -0.0001065062833631364" REF_cohesion_energy=-9.781656907689467 pbc="T T T" +Zn -1.83032018 -3.89147337 1.83032018 0.00000000 -0.00000000 0.00000000 +Au -2.00890430 -2.00890343 -0.05224976 -0.00682268 -0.00682268 0.00682268 +Au -3.71289012 -3.71288925 3.71289012 0.00682268 0.00682268 -0.00682268 +2 +Lattice="2.30123842 0.0 2.30123842 2.30123842 0.0 -2.30123842 0.0 3.254441816 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4184.407983989091 REF_stress="5.6007614527166554e-05 5.6007614527166554e-05 5.6007614527166554e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.842785222710518 pbc="T T T" +Mg 2.30123777 1.62722091 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.524619302 0.0 2.524619302 2.524619302 0.0 -2.524619302 0.0 3.57044962 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10953.508491468456 REF_stress="-1.8363152303989035e-05 -1.744499468878958e-05 -1.8363152303989035e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-9.977622966056515 pbc="T T T" +Nd 2.52461859 1.78522481 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.559388675 0.0 2.559388675 2.559388675 -0.0 -2.559388675 -2.559388675 6.472328806 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.274401221524 REF_stress="0.0001579231098143057 0.00019281309919188483 0.0001579231098143057 0.0 0.0 -0.0" REF_cohesion_energy=-9.753457040624198 pbc="T T T" +Ca 2.55938795 1.70902142 0.00000000 0.00000000 -0.01698059 0.00000000 +Ca -0.00000072 4.76330738 0.00000000 -0.00000000 0.01698059 -0.00000000 +Au -0.00000072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.449302134 0.0 2.449302134 2.449302134 0.0 -2.449302134 -2.449302134 4.191059092 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.208361238818 REF_stress="-0.00017169547404229747 8.906128867434682e-05 -0.00017169547404229747 0.0 -0.0 0.0" REF_cohesion_energy=-11.477715756218458 pbc="T T T" +Ga 0.00000000 2.79403988 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 -0.01831390 0.00000000 0.00000000 -0.00304727 -0.00000000 +Au 2.44930213 1.41533458 0.00000000 -0.00000000 0.00304727 0.00000000 +3 +Lattice="2.237086058 0.0 2.237086058 2.237086058 0.0 -2.237086058 -2.237086058 10.327114485 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.507749362721 REF_stress="-0.00011752417474552982 5.50894569119671e-05 -0.00011752417474552982 -0.0 0.0 0.0" REF_cohesion_energy=-1.5579247776813645 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Kr 2.23708606 3.35363024 0.00000000 0.00000000 -0.00269374 0.00000000 +Kr 0.00000000 6.97348424 0.00000000 -0.00000000 0.00269374 -0.00000000 +2 +Lattice="2.869883297 -9.02e-07 2.869883748 2.869883748 -2.869883297 -9.02e-07 3.82651555 0.956632704 -0.956631351" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18315.865644433543 REF_stress="-0.001894159160156469 -0.001894159160156469 -0.001894159160156469 9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-10.12821798744335 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.78314130 -0.95662575 0.95662575 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="2.508724287 -0.0 2.508724287 2.508724287 0.0 -2.508724287 -0.0 3.547869705 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5000.423854522466 REF_stress="-0.000390216986459767 -0.000390216986459767 -0.000390216986459767 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.480519799965805 pbc="T T T" +Y 2.50872358 1.77393485 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.356102605 -0.0 -3.356102605 3.356102605 -3.356102605 0.0 -1.798969612 -1.798969612 1.798969612" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.382468478032 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 1.8363152303989035e-06 0.0002910559640182262 0.0002910559640182262 -0.0002910559640182262" REF_cohesion_energy=-14.734829323531812 pbc="T T T" +Nd -0.08061279 -3.43671445 0.08061279 0.00000000 -0.00000000 0.00000000 +Au -1.41852991 -1.41852896 -1.93757270 -0.00000360 -0.00000360 0.00000360 +Au -0.29982867 -0.29982772 0.29982867 0.00000360 0.00000360 -0.00000360 +3 +Lattice="1.979999946 0.0 1.979999946 1.979999946 0.0 -1.979999946 -1.979999946 6.946481126 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.502985190556 REF_stress="-0.00012670575089752432 -0.0001882223111158876 -0.00012670575089752432 0.0 0.0 -0.0" REF_cohesion_energy=-10.838300402825553 pbc="T T T" +Au 0.00000000 0.07804246 0.00000000 -0.00000000 0.00008639 0.00000000 +Au 1.97999995 2.23745068 0.00000000 0.00000000 -0.00008639 -0.00000000 +Se 0.00000000 4.63098713 0.00000000 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.104109902 0.0 -2.104109902 2.104109902 -2.104109902 0.0 -4.097904564 -4.097904564 4.097904564" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.067383912603 REF_stress="-0.00020383099057427826 -0.00020383099057427826 -0.00020383099057427826 -0.0001009973376719397 -0.0001009973376719397 0.0001009973376719397" REF_cohesion_energy=-8.260463342003277 pbc="T T T" +Hg -2.06733796 -2.06733796 -0.03677135 -0.00000000 0.00000000 0.00000000 +Au -4.07671789 -4.07671789 4.07671849 -0.01381942 -0.01381942 0.01381942 +Au -2.05175268 -4.15586259 2.05175328 0.01381942 0.01381942 -0.01381942 +2 +Lattice="1.934220263 0.0 1.934220263 1.934220263 -1.934220263 -0.0 3.726796932 1.792576669 -1.792576669" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7795.265678250168 REF_stress="0.0001083425985935353 0.0001083425985935353 0.0001083425985935353 1.0099733767193969e-05 1.0099733767193969e-05 -1.0099733767193969e-05" REF_cohesion_energy=-10.610294207167499 pbc="T T T" +Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 3.79761873 -0.07082180 0.07082180 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.710309826 -0.0 -2.710309826 -0.0 -3.832951274 0.0 -1.944149396 1.916475637 4.654459222" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.168530466148 REF_stress="0.0001101789138239342 -8.263418536795065e-05 0.0001101789138239342 0.0 -0.00019281309919188483 -0.0" REF_cohesion_energy=-15.070247179046419 pbc="T T T" +La -2.19953608 0.00000000 2.19953608 -0.00000000 0.00000000 0.00000000 +Au -2.43905561 -1.91647564 -0.27125422 0.00392273 -0.00000000 -0.00392273 +Au -4.67032637 -1.91647564 1.96001654 -0.00392273 0.00000000 0.00392273 +1 +Lattice="-2.037776784 -2.037776784 -0.0 -2.037776784 -0.0 -2.037776784 -0.0 -2.037776784 -2.037776784" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3738.0368932080846 REF_stress="8.5388658213549e-05 8.5388658213549e-05 8.5388658213549e-05 0.0 0.0 -0.0" REF_cohesion_energy=-3.9201225559845625 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.352459958 -0.0 2.352459958 2.352459958 0.0 -2.352459958 -0.0 3.326880644 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4189.028649897808 REF_stress="4.498972314477313e-05 4.498972314477313e-05 4.498972314477313e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-5.091941574287375 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.35245996 1.66344032 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.220758255 0.0 2.220758255 2.220758255 -0.0 -2.220758255 0.0 3.692331918 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5393.116566474979 REF_stress="-0.00014690521843191228 -0.00021852151241746952 -0.00014690521843191228 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.478514838378942 pbc="T T T" +Cd 2.22075763 1.84616627 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000063 0.00000031 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.294516341 6e-09 2.294516339 2.294516341 6e-09 -2.294516339 -2.294516353 6.279830519 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.782097797346 REF_stress="0.00021760335480227008 0.00011385154428473201 0.00021760335480227008 0.0 -0.0 0.0" REF_cohesion_energy=-9.89342641764597 pbc="T T T" +In 2.29451569 1.88006903 0.00000000 -0.00000000 0.00337560 0.00000000 +In -0.00000066 4.39976150 0.00000000 0.00000000 -0.00337560 -0.00000000 +Au -0.00000065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.026170679 0.0 2.026170679 2.026170679 -2.026170679 0.0 4.128376682 2.102206003 -2.102206003" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8228.385816807528 REF_stress="0.00011109707143913366 0.00011109707143913366 0.00011109707143913366 -1.4690521843191228e-05 -1.4690521843191228e-05 1.4690521843191228e-05" REF_cohesion_energy=-14.182815480327918 pbc="T T T" +Nb 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 4.09035902 0.03801766 -0.03801766 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="2.915772016 -9.16e-07 2.915772474 2.915772474 -2.915772016 -9.16e-07 3.887697387 0.97192583 -0.971924456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6254.895238560003 REF_stress="-5.50894569119671e-05 -5.50894569119671e-05 -5.50894569119671e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.076357676803127 pbc="T T T" +Bi 4.85962011 -0.97192273 0.97192273 -0.00000000 0.00000000 -0.00000000 +Au -0.00000082 0.00000082 -0.00000082 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.48888004 0.0 2.48888004 2.48888004 -0.0 -2.48888004 -0.0 3.519816334 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15678.644679822504 REF_stress="7.620708206155449e-05 4.5907880759972583e-05 7.620708206155449e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.093957135402889 pbc="T T T" +Er 2.48887934 1.75990817 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.94640314 -0.0 -1.94640314 0.0 -3.831808166 0.0 -2.012697826 1.915904083 3.959100966" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.54749985803 REF_stress="-9.181576151994517e-07 4.1317092683975326e-05 -9.181576151994517e-07 -0.0 0.0001726136316574969 0.0" REF_cohesion_energy=-15.740278818329898 pbc="T T T" +Mn -1.99059849 -0.00000124 1.99060060 -0.00000000 0.00000000 0.00000000 +Au -2.00681255 -1.91590533 0.06041152 0.00303339 -0.00000000 -0.00303339 +Au -3.92078757 -1.91590533 1.97438654 -0.00303339 -0.00000000 0.00303339 +3 +Lattice="-2.005248089 -0.0 -2.005248089 -0.0 -2.835850344 0.0 -3.61948803 1.417925172 5.624736118" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.7405470625135 REF_stress="-0.0002754472845598355 -0.00024973887133425085 -0.0002754472845598355 0.0 2.4790255610385195e-05 -0.0" REF_cohesion_energy=-12.311855498553086 pbc="T T T" +As -3.08140749 0.00000000 3.08140749 -0.00000000 0.00000000 0.00000000 +Au -2.53498485 -1.41792517 0.52973676 0.00106701 -0.00000000 -0.00106701 +Au -0.00834209 0.00000000 0.00834209 -0.00106701 0.00000000 0.00106701 +2 +Lattice="1.970963389 0.0 1.970963389 1.970963389 -1.970963389 -0.0 3.916306146 1.945342757 -1.945342757" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6688.5458585559445 REF_stress="-0.0002148488819566717 -0.0002148488819566717 -0.0002148488819566717 -0.00021852151241746952 -0.00021852151241746952 0.00021852151241746952" REF_cohesion_energy=-10.643779623444061 pbc="T T T" +Rh 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 3.92911646 -0.01281032 0.01281032 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.237741568 -0.0 -2.237741568 0.0 -3.164644509 -0.0 -6.154247171 1.582322255 8.39198874" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.507746913698 REF_stress="-5.876208737276491e-05 -3.580814699277862e-05 -5.876208737276491e-05 0.0 2.2953940379986292e-05 -0.0" REF_cohesion_energy=-1.5579223286576962 pbc="T T T" +Au -3.54324241 -1.58232225 1.30550179 0.00000000 0.00000000 -0.00000000 +Kr -8.45378398 -1.58232225 6.21604336 -0.00127707 -0.00000000 0.00127707 +Kr -4.78694802 0.00000000 4.78694897 0.00127707 0.00000000 -0.00127707 +3 +Lattice="-2.310554066 0.0 -2.310554066 -0.0 -3.267619284 0.0 -3.383335253 1.633809642 5.69388932" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758262550922 REF_stress="2.0199467534387938e-05 0.0001882223111158876 2.0199467534387938e-05 -0.0 0.00016802284358149967 0.0" REF_cohesion_energy=-12.332525654822348 pbc="T T T" +Sn -0.18713255 0.00000000 0.18713255 0.03176598 -0.00000000 -0.03176598 +Sn -2.83860942 0.00000000 2.83860942 -0.03176598 0.00000000 0.03176598 +Au -2.66814802 -1.63380964 0.35759395 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.70453755 -0.0 2.70453755 2.70453755 -0.0 -2.70453755 -2.70453755 4.596131485 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.815463258252 REF_stress="0.00022770308856946402 -5.50894569119671e-05 0.00022770308856946402 -0.0 0.0 0.0" REF_cohesion_energy=-11.373239294149244 pbc="T T T" +Dy 2.70453679 1.37904030 0.00000000 0.00000000 0.01989802 0.00000000 +Dy -0.00000076 3.21709379 0.00000000 -0.00000000 -0.01989802 -0.00000000 +Au 2.70453679 4.59613278 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.100267779 -0.0 -2.100267779 0.0 -2.970244545 -0.0 -2.145484385 1.485122273 4.245752164" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.771293687278 REF_stress="-4.866235360557094e-05 -8.5388658213549e-05 -4.866235360557094e-05 -0.0 -3.580814699277862e-05 0.0" REF_cohesion_energy=-22.37188301237802 pbc="T T T" +Cr -4.07382828 -1.48512227 1.97356110 0.00268655 0.00000000 -0.00268655 +Cr -2.30233626 0.00000000 2.30233685 -0.00268655 -0.00000000 0.00268655 +Au -2.11534008 -1.48512227 0.01507289 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.530002286 0.0 2.530002286 2.530002286 0.0 -2.530002286 0.0 3.577963812 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6254.772175756755 REF_stress="6.427103306396162e-06 6.427103306396162e-06 6.427103306396162e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.9532948735550235 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.53000229 1.78898191 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.838065793 -0.0 -2.838065793 2.838065793 -2.838065793 0.0 -2.708745129 -2.708745129 2.708745129" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7835.446792170258 REF_stress="0.00012762390851272379 0.00012762390851272379 0.00012762390851272379 6.427103306396161e-05 6.427103306396161e-05 -6.427103306396161e-05" REF_cohesion_energy=-10.97098848695805 pbc="T T T" +Te -0.85980800 -3.69787299 0.85980800 0.00000000 -0.00000000 -0.00000000 +Au -1.82041649 -1.82041568 -1.01764931 -0.01843481 -0.01843481 0.01843481 +Au -0.02852018 -0.02851938 0.02852018 0.01843481 0.01843481 -0.01843481 +3 +Lattice="-2.40904868 -0.0 -2.40904868 -0.0 -3.406973171 0.0 -3.407486825 1.703486585 5.816535505" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488023094884 REF_stress="-0.00012303312043672652 -0.00013588732704951885 -0.00012303312043672652 -0.0 -1.2854206612792324e-05 0.0" REF_cohesion_energy=-11.858630458784319 pbc="T T T" +Pb -2.95486505 -1.70348659 0.54581739 0.00216950 -0.00000000 -0.00216950 +Pb -5.60353034 -1.70348659 3.19448268 -0.00216950 0.00000000 0.00216950 +Au -3.07467335 0.00000000 3.07467438 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.851996462 -0.0 -1.851996462 -0.0 -2.619121096 0.0 -2.903636563 1.309560548 4.755633025" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12633.004193477831 REF_stress="1.744499468878958e-05 0.00011660601713033036 1.744499468878958e-05 0.0 9.916102244154078e-05 -0.0" REF_cohesion_energy=-20.49809929813273 pbc="T T T" +Fe -4.60115834 -1.30956055 2.74916240 -0.00195687 0.00000000 0.00195687 +Fe -2.70756305 0.00000000 2.70756357 0.00195687 -0.00000000 -0.00195687 +Au -2.20254241 -1.30956055 0.35054648 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.477744738 -0.0 2.477744738 2.477744738 0.0 -2.477744738 -2.477744738 4.344685547 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8727.618803265808 REF_stress="-8.722497344394792e-05 0.00021576703957187115 -8.722497344394792e-05 0.0 -0.0 0.0" REF_cohesion_energy=-15.190794552307125 pbc="T T T" +Sc 0.00000000 2.89645726 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 2.47774474 4.31770021 0.00000000 -0.00000000 0.00622695 0.00000000 +Au 2.47774474 1.47521432 0.00000000 0.00000000 -0.00622695 -0.00000000 +3 +Lattice="-1.972862834 -0.0 -1.972862834 1.972862834 -1.972862834 -0.0 -3.936902042 -3.936902042 3.936902042" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.897377738198 REF_stress="6.243471783356271e-05 6.243471783356271e-05 6.243471783356271e-05 3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=-12.842518340698007 pbc="T T T" +Pd -5.89299554 -3.92013327 1.94727099 0.00155989 0.00155989 -0.00155989 +Pd -1.98374920 -3.95661259 1.98375031 -0.00155989 -0.00155989 0.00155989 +Au -1.96992135 -1.96992191 -0.00294037 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.608786688 0.0 -2.608786688 -0.0 -3.689253735 0.0 -1.924730293 1.844626867 4.533516981" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.573018028308 REF_stress="-0.00023504834949105964 -0.00017995889257909253 -0.00023504834949105964 -0.0 5.2334984066368754e-05 0.0" REF_cohesion_energy=-13.728205392506425 pbc="T T T" +Sm -2.15274884 0.00000000 2.15274884 -0.00000000 0.00000000 0.00000000 +Au -2.36549875 -1.84462687 -0.24328794 0.00022754 -0.00000000 -0.00022754 +Au -0.01526864 0.00000000 0.01526864 -0.00022754 0.00000000 0.00022754 +2 +Lattice="2.732090492 0.0 2.732090492 2.732090492 -0.0 -2.732090492 0.0 3.863759427 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5253.581583029189 REF_stress="-2.7544728455983548e-06 -2.7544728455983548e-06 -2.7544728455983548e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.196648871788057 pbc="T T T" +K 2.73208972 1.93187971 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.971828773 0.0 1.971828773 1.971828773 0.0 -1.971828773 -1.971828773 5.817757903 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8125.3072004042815 REF_stress="0.00011660601713033036 0.00027269281171423716 0.00011660601713033036 0.0 -0.0 0.0" REF_cohesion_energy=-25.411027816781825 pbc="T T T" +Tc 1.97182822 2.10375939 0.00000000 0.00000000 -0.01088734 0.00000000 +Tc -0.00000056 3.71399851 0.00000000 -0.00000000 0.01088734 -0.00000000 +Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.13996177 -0.0 2.13996177 2.13996177 -2.13996177 -0.0 5.49021366 3.35025189 -3.35025189" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4242.286224403074 REF_stress="-0.00012854206612792322 -0.00012854206612792322 -0.00012854206612792322 0.00020842177865027553 0.00020842177865027553 -0.00020842177865027553" REF_cohesion_energy=-2.2529267845038703 pbc="T T T" +Au 4.88506809 0.60514607 -0.60514607 0.00000000 -0.00000000 0.00000000 +Kr -0.00000051 0.00000101 -0.00000101 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.473629482 0.0 -2.473629482 0.0 -3.498241745 -0.0 -2.632982581 1.749120872 5.106612063" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.490882226482 REF_stress="0.00405182955587518 -0.007967771784700843 0.00405182955587518 -0.0 -0.012018683182960824 0.0" REF_cohesion_energy=-8.135104307881193 pbc="T T T" +Au -2.32759994 -1.74912087 -0.14602884 0.17140671 0.00000000 -0.17140671 +Au -0.19914601 0.00000000 0.19914671 -0.17140671 -0.00000000 0.17140671 +I -2.57986427 0.00000000 2.57986497 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.23151793 -0.0 -2.23151793 2.23151793 -2.23151793 -0.0 -3.462833806 -3.462833806 3.462833806" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.951579067674 REF_stress="-0.00025249334417984924 -0.00025249334417984924 -0.00025249334417984924 8.079787013755175e-05 8.079787013755175e-05 -8.079787013755175e-05" REF_cohesion_energy=-10.840600058774726 pbc="T T T" +Ga -0.02732516 -0.02732516 0.02732516 0.00971209 0.00971209 -0.00971209 +Ga -1.53739222 -3.76891015 1.53739222 -0.00971209 -0.00971209 0.00971209 +Au -1.89811765 -1.89811765 -0.33340028 0.00000000 -0.00000000 0.00000000 +3 +Lattice="1.899027481 -0.0 1.899027481 1.899027481 -0.0 -1.899027481 -1.899027481 7.788300114 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3886.9624020943697 REF_stress="-7.161629398555724e-05 -9.548839198074298e-05 -7.161629398555724e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-2.7415904400618274 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +He 1.89902748 3.89116821 0.00000000 -0.00000000 -0.00547774 0.00000000 +He 0.00000000 3.89713191 0.00000000 0.00000000 0.00547774 -0.00000000 +3 +Lattice="-2.453817759 0.0 -2.453817759 0.0 -3.75145269 0.0 -1.484945025 1.875726345 3.938762784" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.727321958595 REF_stress="8.35523429831501e-05 -0.00015608679458390678 8.35523429831501e-05 0.0 -0.00014874153366231118 -0.0" REF_cohesion_energy=-12.540720289774981 pbc="T T T" +Al -0.01156324 0.00000001 0.01156325 -0.01973013 -0.00000000 0.01973013 +Al -1.79633924 0.00000001 1.79633925 0.01973013 0.00000000 -0.01973013 +Au -2.13086012 -1.87572634 -0.32295763 0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.129609003 -0.0 2.129609003 2.129609003 0.0 -2.129609003 0.0 4.125854573 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7958.072845359562 REF_stress="-2.7544728455983548e-06 2.66265708407841e-05 -2.7544728455983548e-06 -0.0 0.0 -0.0" REF_cohesion_energy=-4.382695441062424 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.12960900 2.06292729 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.050340316 -0.0 2.050340316 2.050340316 -0.0 -2.050340316 -2.050340316 5.570375015 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4045.691259237318 REF_stress="0.00027820175740543384 8.722497344394792e-05 0.00027820175740543384 -0.0 -0.0 0.0" REF_cohesion_energy=-14.260600821317894 pbc="T T T" +Si 2.05033974 1.88164857 0.00000000 0.00000000 0.00226591 -0.00000000 +Si -0.00000058 3.68872645 0.00000000 -0.00000000 -0.00226591 0.00000000 +Au -0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.852016785 0.0 1.852016785 1.852016785 -0.0 -1.852016785 -1.852016785 5.415906167 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12633.00419402206 REF_stress="0.00012395127805192599 -9.365207675034407e-05 0.00012395127805192599 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.498099842361626 pbc="T T T" +Fe 1.85201626 2.02380256 0.00000000 0.00000000 -0.00347665 0.00000000 +Fe -0.00000052 3.39210361 0.00000000 -0.00000000 0.00347665 -0.00000000 +Au 1.85201626 0.00000000 -1.85201679 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.299032802 -1.037e-06 3.29903332 3.29903332 -3.299032802 -1.037e-06 4.398710045 1.099677761 -1.099676206" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5253.410346008286 REF_stress="1.1017891382393419e-05 1.1017891382393419e-05 1.1017891382393419e-05 0.0 0.0 -0.0" REF_cohesion_energy=-5.025411850885575 pbc="T T T" +K 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 5.49838808 -1.09967804 1.09967804 0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.036177652 -0.0 2.036177652 2.036177652 -0.0 -2.036177652 0.0 2.879589912 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.0387522137057 REF_stress="-0.0003268641110110048 -0.0003268641110110048 -0.0003268641110110048 -0.0 -0.0 0.0" REF_cohesion_energy=-8.416386343565591 pbc="T T T" +B 2.03617708 1.43979496 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.600973625 0.0 2.600973625 2.600973625 0.0 -2.600973625 -2.600973625 4.547259892 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.87880580452 REF_stress="-0.00016435021312070184 0.00013864179989511721 -0.00016435021312070184 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.169450569421315 pbc="T T T" +Gd 0.00000000 3.03150634 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 2.60097363 4.56482737 0.00000000 -0.00000000 0.00393019 0.00000000 +Au 2.60097363 1.49818532 0.00000000 0.00000000 -0.00393019 -0.00000000 +3 +Lattice="-1.956150821 0.0 -1.956150821 1.956150821 -1.956150821 0.0 -4.000590636 -4.000590636 4.000590636" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.942300927023 REF_stress="-9.181576151994517e-07 -9.181576151994517e-07 -9.181576151994517e-07 3.672630460797807e-05 3.672630460797807e-05 -3.672630460797807e-05" REF_cohesion_energy=-27.82411619332379 pbc="T T T" +Re -3.93174082 -3.93174082 3.93174082 0.00002185 0.00002185 -0.00002185 +Re -2.08385996 -4.04001079 2.08385996 -0.00002185 -0.00002185 0.00002185 +Au -1.98558049 -1.98558049 0.02942966 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.362352237 0.0 2.362352237 2.362352237 0.0 -2.362352237 -2.362352237 5.113073232 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.94510319365 REF_stress="-0.00015149600650790954 -0.0001349691694343194 -0.00015149600650790954 0.0 0.0 -0.0" REF_cohesion_energy=-15.029093616751197 pbc="T T T" +Pm 2.36235157 2.01408138 0.00000000 -0.00000000 0.00014912 -0.00000000 +Pm -0.00000067 3.09899185 0.00000000 0.00000000 -0.00014912 0.00000000 +Au -0.00000067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.023482133 -0.0 2.023482133 2.023482133 -2.023482133 0.0 4.072391848 2.048909716 -2.048909716" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7645.942000422153 REF_stress="-7.161629398555724e-05 -7.161629398555724e-05 -7.161629398555724e-05 0.00011109707143913366 0.00011109707143913366 -0.00011109707143913366" REF_cohesion_energy=-7.266371624752537 pbc="T T T" +Ag 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 4.05967806 0.01271379 -0.01271379 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="2.186138392 -0.0 2.186138392 2.186138392 0.0 -2.186138392 -0.0 3.703739785 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6638.432660274521 REF_stress="-0.00047376932944291703 0.00014139627274071558 -0.00047376932944291703 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.485911768121696 pbc="T T T" +Ge 2.18613777 1.85186957 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000062 3.70373946 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.526636451 -0.0 2.526636451 2.526636451 -0.0 -2.526636451 -2.526636451 5.297407512 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.576182295712 REF_stress="-0.0049764142743810285 0.026233599381478734 -0.0049764142743810285 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.220404377110754 pbc="T T T" +Au 0.00000000 0.29817824 0.00000000 0.00000000 0.38838724 0.00000000 +Au 2.52663645 1.46762273 0.00000000 -0.00000000 -0.38838724 -0.00000000 +I 0.00000000 3.53160424 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.577689845 -0.0 2.577689845 2.577689845 -0.0 -2.577689845 -2.577689845 4.493878383 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.30915043493 REF_stress="-0.00014874153366231118 -3.488998937757916e-05 -0.00014874153366231118 -0.0 0.0 0.0" REF_cohesion_energy=-12.154275068725838 pbc="T T T" +Yb 0.00000000 2.99592003 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.57768984 4.49979780 0.00000000 0.00000000 0.00074073 -0.00000000 +Au 2.57768984 1.49204225 0.00000000 -0.00000000 -0.00074073 0.00000000 +3 +Lattice="-2.937329737 0.0 -2.937329737 0.0 -4.154011463 -0.0 -4.369108004 2.077005731 7.306437742" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226911806812 REF_stress="0.00011568785951513091 8.35523429831501e-05 0.00011568785951513091 -0.0 -3.2135516531980806e-05 0.0" REF_cohesion_energy=-6.058968912671844 pbc="T T T" +Rb -0.58782780 0.00000000 0.58782780 0.00519517 0.00000000 -0.00519517 +Rb -3.30402149 0.00000000 3.30402149 -0.00519517 -0.00000000 0.00519517 +Au -3.41458951 -2.07700573 0.47725978 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.609456325 -0.0 2.609456325 2.609456325 -0.0 -2.609456325 -2.609456325 4.56563699 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.572959387779 REF_stress="-0.00020842177865027553 3.764446222317752e-05 -0.00020842177865027553 0.0 0.0 0.0" REF_cohesion_energy=-13.728146751976965 pbc="T T T" +Sm 0.00000000 3.04375686 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.01839019 0.00000000 0.00000000 0.01933470 -0.00000000 +Au 2.60945633 1.50348654 0.00000000 -0.00000000 -0.01933470 0.00000000 +3 +Lattice="-2.48110351 -0.0 -2.48110351 2.48110351 -2.48110351 -0.0 -3.269757841 -3.269757841 3.269757841" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8726.371839287202 REF_stress="0.00012762390851272379 0.00012762390851272379 0.00012762390851272379 0.00011568785951513091 0.00011568785951513091 -0.00011568785951513091" REF_cohesion_energy=-13.943830573700325 pbc="T T T" +Sc -1.35280492 -3.83390773 1.35280492 0.00000000 -0.00000000 0.00000000 +Au -1.94407107 -1.94407037 -0.53703244 -0.00143622 -0.00143622 0.00143622 +Au -3.24264228 -3.24264158 3.24264228 0.00143622 0.00143622 -0.00143622 +3 +Lattice="-2.02565639 0.0 -2.02565639 -0.0 -3.956062963 0.0 -1.990713482 1.978031482 4.016369872" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.23302730666 REF_stress="-0.00023137571903026182 -0.00027636544217503496 -0.00023137571903026182 -0.0 0.0002166851971870706 0.0" REF_cohesion_energy=-12.53044162976039 pbc="T T T" +Pd -2.00236112 0.00000000 2.00236112 0.00000000 -0.00000000 -0.00000000 +Au -2.02336801 -1.97803148 -0.00228838 -0.00247520 0.00000000 0.00247520 +Au -4.00701062 -1.97803148 1.98135423 0.00247520 -0.00000000 -0.00247520 +3 +Lattice="2.430645834 -0.0 2.430645834 2.430645834 -0.0 -2.430645834 -2.430645834 5.813560703 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8760.867166658014 REF_stress="-0.0006170019174140315 9.089760390474572e-05 -0.0006170019174140315 0.0 0.0 0.0" REF_cohesion_energy=-12.273467490713301 pbc="T T T" +Sb 2.43064515 1.74143997 0.00000000 -0.00000000 -0.06363892 -0.00000000 +Sb -0.00000069 4.07212073 0.00000000 0.00000000 0.06363892 0.00000000 +Au -0.00000069 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.318009707 0.0 2.318009707 2.318009707 -0.0 -2.318009707 -0.0 3.955468367 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6249.416720169232 REF_stress="-0.0002993193825550213 0.00022127598526306785 -0.0002993193825550213 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.061485259531764 pbc="T T T" +Sb 2.31800905 1.97773453 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000066 0.00000035 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.11293681 0.0 -2.11293681 0.0 -2.988168857 -0.0 -2.874573857 1.494084429 4.987510666" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6981.26639561909 REF_stress="-0.00017169547404229747 -0.00014874153366231118 -0.00017169547404229747 -0.0 2.2035782764786838e-05 0.0" REF_cohesion_energy=-19.123366083789733 pbc="T T T" +Ti -4.97616238 -1.49408443 2.86322647 -0.00061886 -0.00000000 0.00061886 +Ti -2.63204184 0.00000000 2.63204273 0.00061886 0.00000000 -0.00061886 +Au -2.36681518 -1.49408443 0.25387927 0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.038285049 -0.0 2.038285049 2.038285049 -2.038285049 -0.0 4.108940407 2.070655358 -2.070655358" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5666.644911232375 REF_stress="0.000170777316427098 0.000170777316427098 0.000170777316427098 -1.1936048997592873e-05 -1.1936048997592873e-05 1.1936048997592873e-05" REF_cohesion_energy=-14.119194059175243 pbc="T T T" +Ta 6.14722430 2.07065536 -0.03237117 -0.00000000 0.00000000 0.00000000 +Au 4.09275410 0.01618515 -0.01618602 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.384142783 0.0 -3.384142783 3.384142783 -3.384142783 0.0 -4.830800031 -4.830800031 4.830800031" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.103246543526 REF_stress="-3.488998937757916e-05 -3.488998937757916e-05 -3.488998937757916e-05 -0.00022586677333906514 -0.00022586677333906514 0.00022586677333906514" REF_cohesion_energy=-5.935303649386697 pbc="T T T" +Rb -0.48563250 -0.48563250 0.48563250 -0.00301539 -0.00301539 0.00301539 +Rb -1.60685262 -4.99099540 1.60685262 0.00301539 0.00301539 -0.00301539 +Au -2.73831395 -2.73831395 -0.64582883 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.016315975 0.0 -2.016315975 0.0 -4.005472622 -0.0 -2.00458247 2.002736311 4.020898445" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.686459343366 REF_stress="-0.00021393072434147225 0.00030758280109181635 -0.00021393072434147225 -0.0 0.0002488207137190514 0.0" REF_cohesion_energy=-14.573099549264953 pbc="T T T" +Pt -2.00849298 -0.00000094 2.00849298 -0.00000000 -0.00000000 0.00000000 +Au -2.02061719 -2.00273725 0.00430121 -0.00671701 -0.00000000 0.00671701 +Au -4.01268474 -2.00273725 1.99636877 0.00671701 -0.00000000 -0.00671701 +3 +Lattice="-2.846047131 0.0 -2.846047131 2.846047131 -2.846047131 0.0 -3.666245337 -3.666245337 3.666245337" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-29259.163489148264 REF_stress="0.00019648572965268266 0.00019648572965268266 0.00019648572965268266 0.00022586677333906514 0.00022586677333906514 -0.00022586677333906514" REF_cohesion_energy=-9.905609156165156 pbc="T T T" +Tm -0.25705607 -0.25705607 0.25705607 0.00879754 0.00879754 -0.00879754 +Tm -1.23842485 -4.08447198 1.23842485 -0.00879754 -0.00879754 0.00879754 +Au -2.17076403 -2.17076403 -0.67528311 -0.00000000 0.00000000 0.00000000 +2 +Lattice="1.961785298 -0.0 1.961785298 1.961785298 0.0 -1.961785298 -0.0 3.930991839 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6688.499118242164 REF_stress="-0.00025892044748624537 -0.00022586677333906514 -0.00025892044748624537 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.59703930966316 pbc="T T T" +Rh 1.96178474 1.96549537 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.96178474 -0.00000055 -1.96178530 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.93957052 -0.0 -1.93957052 -0.0 -3.901159978 0.0 -1.964126877 1.950579989 3.903697397" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8125.155024141437 REF_stress="5.50894569119671e-05 5.417129929676765e-05 5.50894569119671e-05 -0.0 -6.886182113995888e-05 0.0" REF_cohesion_energy=-25.258851553937347 pbc="T T T" +Tc -3.86139231 -1.95058191 1.92182234 0.00085823 -0.00000000 -0.00085823 +Tc -1.99824614 -0.00000192 1.99824669 -0.00085823 0.00000000 0.00085823 +Au -1.94775579 -1.95058191 0.00818582 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.137348708 -0.0 2.137348708 2.137348708 -0.0 -2.137348708 -0.0 3.022667391 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6608.675734443054 REF_stress="-0.0004278614486829445 -0.0004269432910677451 -0.0004278614486829445 0.0 0.0 -0.0" REF_cohesion_energy=-11.98528405545494 pbc="T T T" +Mn 2.13734810 1.51133370 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.663150438 -8.37e-07 2.663150857 2.663150857 -2.663150438 -8.37e-07 3.550867596 0.887717576 -0.887716321" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6638.536847357123 REF_stress="0.00012762390851272379 0.00012762390851272379 0.00012762390851272379 -0.0 -0.0 0.0" REF_cohesion_energy=-8.590098850723734 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.43858445 -0.88771685 0.88771685 0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.013320871 -0.0 2.013320871 2.013320871 0.0 -2.013320871 -0.0 4.120996921 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7645.978221631274 REF_stress="0.00010742444097833584 0.00020107651772867995 0.00010742444097833584 -0.0 0.0 -0.0" REF_cohesion_energy=-7.3025928338738595 pbc="T T T" +Ag 2.01332030 2.06049875 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000057 0.00000029 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.051788043 -0.0 2.051788043 2.051788043 -0.0 -2.051788043 -2.051788043 4.972806067 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.923844356481 REF_stress="0.00017904073496389307 -9.181576151994517e-07 0.00017904073496389307 -0.0 -0.0 0.0" REF_cohesion_energy=-12.35133125070115 pbc="T T T" +Be 0.00000000 3.31520395 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.05178804 4.73223360 0.00000000 0.00000000 0.00913590 0.00000000 +Au 2.05178804 1.89817430 0.00000000 -0.00000000 -0.00913590 -0.00000000 +3 +Lattice="-2.52418478 0.0 -2.52418478 2.52418478 -2.52418478 -0.0 -2.746714993 -2.746714993 2.746714993" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.664022987443 REF_stress="-0.0 -0.0 -0.0 -8.263418536795066e-06 -8.263418536795066e-06 8.263418536795066e-06" REF_cohesion_energy=-12.991210876332843 pbc="T T T" +P -0.98974888 -3.51393295 0.98974888 0.00000000 -0.00000000 0.00000000 +Au -1.82809714 -1.82809643 -0.69608764 -0.00028771 -0.00028771 0.00028771 +Au -2.67558540 -2.67558469 2.67558540 0.00028771 0.00028771 -0.00028771 +3 +Lattice="-2.738961266 0.0 -2.738961266 2.738961266 -2.738961266 -0.0 -3.213897084 -3.213897084 3.213897084" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.9148368536835 REF_stress="0.00022586677333906514 0.00022586677333906514 0.00022586677333906514 -0.00013221469658872105 -0.00013221469658872105 0.00013221469658872105" REF_cohesion_energy=-12.489099957583676 pbc="T T T" +Sn -0.12389564 -0.12389564 0.12389564 0.04947240 0.04947240 -0.04947240 +Sn -1.10571360 -3.84467486 1.10571360 -0.04947240 -0.04947240 0.04947240 +Au -1.98428525 -1.98428525 -0.75467601 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.803503554 -0.0 -1.803503554 1.803503554 -1.803503554 -0.0 -4.212497951 -4.212497951 4.212497951" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4230.184723075498 REF_stress="1.4690521843191228e-05 1.4690521843191228e-05 1.4690521843191228e-05 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-22.126491855938184 pbc="T T T" +Au -2.00533375 -2.00533375 0.20183071 0.00000000 -0.00000000 -0.00000000 +C -3.51041487 -3.51041487 3.51041538 -0.00000000 -0.00000000 0.00000000 +C -2.90924702 -4.71275058 2.90924753 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.840023388 0.0 -2.840023388 2.840023388 -2.840023388 -0.0 -3.343511741 -3.343511741 3.343511741" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.782068460112 REF_stress="0.00021025809388067445 0.00021025809388067445 0.00021025809388067445 -0.00021760335480227008 -0.00021760335480227008 0.00021760335480227008" REF_cohesion_energy=-8.802680717011754 pbc="T T T" +Tl -2.20573800 -2.20573800 -0.63428458 0.10397027 0.10397027 -0.10397027 +Tl -3.19895158 -3.19895158 3.19895238 -0.10397027 -0.10397027 0.10397027 +Au -1.28233310 -4.12235649 1.28233390 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.378717133 -0.0 -3.378717133 3.378717133 -3.378717133 -0.0 -2.384061839 -2.384061839 2.384061839" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.84751345369 REF_stress="-0.00024790255610385197 -0.00024790255610385197 -0.00024790255610385197 -1.9281309919188485e-05 -1.9281309919188485e-05 1.9281309919188485e-05" REF_cohesion_energy=-11.975215230089816 pbc="T T T" +Ba -0.46313615 -3.84185233 0.46313615 0.00000000 -0.00000000 0.00000000 +Au -1.52358335 -1.52358239 -1.85513378 0.00000026 0.00000026 -0.00000026 +Au -3.77606139 -0.39734330 -2.98137288 -0.00000026 -0.00000026 0.00000026 +3 +Lattice="1.884294542 0.0 1.884294542 1.884294542 -0.0 -1.884294542 -1.884294542 6.641366763 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.270492142229 REF_stress="1.9281309919188485e-05 8.263418536795066e-06 1.9281309919188485e-05 0.0 -0.0 0.0" REF_cohesion_energy=-26.133597392329648 pbc="T T T" +Mo 1.88429401 2.21144418 0.00000000 0.00000000 -0.00023037 0.00000000 +Mo -0.00000053 4.42992634 0.00000000 -0.00000000 0.00023037 -0.00000000 +Au 1.88429401 6.64136864 0.00000000 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.100324817 0.0 2.100324817 2.100324817 -0.0 -2.100324817 -2.100324817 4.519098609 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.771294231505 REF_stress="-5.968024498796436e-05 -5.6925772142366004e-05 -5.968024498796436e-05 0.0 -0.0 0.0" REF_cohesion_energy=-22.3718835566051 pbc="T T T" +Cr 2.10032422 1.74958131 0.00000000 0.00000000 0.00194273 -0.00000000 +Cr -0.00000059 2.76951985 0.00000000 -0.00000000 -0.00194273 0.00000000 +Au 2.10032422 4.51909989 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.842844474 0.0 1.842844474 1.842844474 0.0 -1.842844474 -1.842844474 6.310388854 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7683.254611890021 REF_stress="4.2235250299174776e-05 4.866235360557094e-05 4.2235250299174776e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-21.516524548720554 pbc="T T T" +V 1.84284395 2.15197695 0.00000000 -0.00000000 0.00865845 -0.00000000 +V -0.00000052 4.15841190 0.00000000 0.00000000 -0.00865845 0.00000000 +Au 1.84284395 0.00000000 -1.84284447 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.589634047 0.0 2.589634047 2.589634047 -0.0 -2.589634047 -2.589634047 4.521155783 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18652.183626836908 REF_stress="-0.00021393072434147225 -4.590788075997259e-06 -0.00021393072434147225 -0.0 -0.0 0.0" REF_cohesion_energy=-12.63298870870858 pbc="T T T" +Ho 0.00000000 3.01410398 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au 2.58963405 4.53476256 0.00000000 0.00000000 -0.00503962 0.00000000 +Au 2.58963405 1.49344540 0.00000000 -0.00000000 0.00503962 -0.00000000 +3 +Lattice="-2.475350167 -0.0 -2.475350167 0.0 -3.500673224 -0.0 -2.387325047 1.750336612 4.862675213" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.134352684476 REF_stress="4.1317092683975326e-05 7.896155490715285e-05 4.1317092683975326e-05 -0.0 3.764446222317752e-05 0.0" REF_cohesion_energy=-11.644500388276356 pbc="T T T" +Pb -2.44600768 -1.75033661 -0.02934062 -0.00000000 -0.00000000 0.00000000 +Au -4.73596008 -1.75033661 2.26061178 0.00436728 0.00000000 -0.00436728 +Au -2.54338032 0.00000000 2.54338219 -0.00436728 -0.00000000 0.00436728 +3 +Lattice="2.226598079 0.0 2.226598079 2.226598079 0.0 -2.226598079 -2.226598079 6.163722074 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7834.895279189145 REF_stress="0.00015057784889271008 -1.0099733767193969e-05 0.00015057784889271008 0.0 0.0 0.0" REF_cohesion_energy=-10.419475505845185 pbc="T T T" +Te 0.00000000 4.10914847 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.13878583 0.00000000 0.00000000 -0.00028771 -0.00000000 +Au 2.22659808 1.91578904 0.00000000 -0.00000000 0.00028771 0.00000000 +3 +Lattice="2.350052855 -0.0 2.350052855 2.350052855 0.0 -2.350052855 -2.350052855 4.371497985 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8001.160912777845 REF_stress="0.00019832204488308156 -0.00013221469658872105 0.00019832204488308156 0.0 -0.0 0.0" REF_cohesion_energy=-12.89245596528508 pbc="T T T" +Al 0.00000000 2.91433122 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.35005285 4.28457504 0.00000000 -0.00000000 0.00619764 0.00000000 +Au 2.35005285 1.54408740 0.00000000 0.00000000 -0.00619764 -0.00000000 +3 +Lattice="2.132385285 0.0 2.132385285 2.132385285 0.0 -2.132385285 -2.132385285 6.543032761 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.103188292425 REF_stress="9.548839198074298e-05 3.2135516531980806e-05 9.548839198074298e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-4.839659107525222 pbc="T T T" +Hg 2.13238468 6.45659213 0.00000000 0.00000000 -0.00172212 0.00000000 +Hg 2.13238468 2.26745155 0.00000000 -0.00000000 0.00172212 -0.00000000 +Au -0.00000060 4.36202184 0.00000000 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.008701739 0.0 -2.008701739 2.008701739 -2.008701739 0.0 -4.052167341 -4.052167341 4.052167341" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9639.196086088752 REF_stress="0.00012027864759112817 0.00012027864759112817 0.00012027864759112817 2.754472845598355e-05 2.754472845598355e-05 -2.754472845598355e-05" REF_cohesion_energy=-19.055564348553162 pbc="T T T" +W -2.03187690 -4.04057807 2.03187690 0.00000000 -0.00000000 -0.00000000 +Au -2.04776201 -2.04776144 0.03906027 0.00159048 0.00159048 -0.00159048 +Au -2.01599179 -6.03339470 4.02469353 -0.00159048 -0.00159048 0.00159048 +2 +Lattice="2.272260851 -0.0 2.272260851 2.272260851 0.0 -2.272260851 0.0 3.2134628 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4063.448364791414 REF_stress="-0.00017812257734869363 -0.00017812257734869363 -0.00017812257734869363 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.909875890113653 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 2.27226085 1.60673140 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.07459417 0.0 -2.07459417 2.07459417 -2.07459417 -0.0 -3.869713889 -3.869713889 3.869713889" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6980.72928235809 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 -9.732470721114188e-05 -0.00011660601713033036 -0.00011660601713033036 0.00011660601713033036" REF_cohesion_energy=-18.586252822789902 pbc="T T T" +Ti -3.84332190 -3.84332190 3.84332190 -0.02454221 -0.02454221 0.02454221 +Ti -1.91466986 -3.98926403 1.91466986 0.02454221 0.02454221 -0.02454221 +Au -1.98143602 -1.98143602 -0.09315815 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.507559878 -0.0 -2.507559878 2.507559878 -2.507559878 0.0 -3.768501095 -3.768501095 3.768501095" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.53951073264 REF_stress="-5.32531416815682e-05 -5.32531416815682e-05 -5.32531416815682e-05 -0.00025157518656464977 -0.00025157518656464977 0.00025157518656464977" REF_cohesion_energy=29.341865056459937 pbc="T T T" +Ce 0.00272724 0.00272724 -0.00272724 -0.03012536 -0.03012536 0.03012536 +Ce -1.67920893 -4.18676880 1.67920893 0.03012536 0.03012536 -0.03012536 +Au -2.09202078 -2.09202078 -0.41553910 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.555153692 -0.0 -2.555153692 2.555153692 -2.555153692 0.0 -3.927431582 -3.927431582 3.927431582" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.03248596811 REF_stress="0.0010907712468569487 0.0010907712468569487 0.0010907712468569487 0.00026718386602304044 0.00026718386602304044 -0.00026718386602304044" REF_cohesion_energy=-14.674403728015022 pbc="T T T" +Lu -0.16892781 -0.16892781 0.16892781 0.00362371 0.00362371 -0.00362371 +Lu -1.59764128 -4.15279497 1.59764128 -0.00362371 -0.00362371 0.00362371 +Au -2.16086139 -2.16086139 -0.39429230 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.99450283 0.0 -1.99450283 1.99450283 -1.99450283 0.0 -3.953303424 -3.953303424 3.953303424" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.389339964842 REF_stress="-3.672630460797807e-05 -3.672630460797807e-05 -3.672630460797807e-05 0.00014139627274071558 0.00014139627274071558 -0.00014139627274071558" REF_cohesion_energy=-16.34514031604158 pbc="T T T" +V -1.97070209 -3.96520436 1.97070209 0.00000000 -0.00000000 0.00000000 +Au -2.04038469 -2.04038413 0.04588186 -0.00115597 -0.00115597 0.00115597 +Au -1.90101949 -5.89002458 3.89552232 0.00115597 0.00115597 -0.00115597 +3 +Lattice="-2.555061776 -0.0 -2.555061776 -0.0 -3.613389005 0.0 -1.84654974 1.806694503 4.401611515" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22055.166251723633 REF_stress="5.5089456911967096e-06 2.9381043686382456e-05 5.5089456911967096e-06 -0.0 2.3872097995185745e-05 0.0" REF_cohesion_energy=-15.31205462543221 pbc="T T T" +Lu -2.08271994 0.00000000 2.08271994 -0.00000000 0.00000000 0.00000000 +Au -2.32713826 -1.80669450 -0.22792352 -0.00105210 0.00000000 0.00105210 +Au -4.39336339 -1.80669450 1.83830162 0.00105210 -0.00000000 -0.00105210 +2 +Lattice="1.947638608 -0.0 1.947638608 1.947638608 0.0 -1.947638608 0.0 3.953726652 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6301.971974299205 REF_stress="-0.00016251389789030294 -0.000170777316427098 -0.00016251389789030294 -0.0 0.0 -0.0" REF_cohesion_energy=-12.546075799805294 pbc="T T T" +Ru 1.94763806 1.97686307 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.94763806 -0.00000026 -1.94763861 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.096222471 0.0 2.096222471 2.096222471 -0.0 -2.096222471 0.0 3.713576778 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3891.790553444493 REF_stress="-1.8363152303989035e-05 -2.2953940379986292e-05 -1.8363152303989035e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-9.016838910442857 pbc="T T T" +Si 2.09622188 1.85678777 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000059 -0.00000062 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.968204306 0.0 1.968204306 1.968204306 0.0 -1.968204306 -1.968204306 5.921658953 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.953559721896 REF_stress="-0.00023321203426066072 -0.0001634320555055024 -0.00023321203426066072 0.0 0.0 -0.0" REF_cohesion_energy=-12.898700324396486 pbc="T T T" +Pd 1.96820375 2.00898891 0.00000000 0.00000000 -0.01143601 0.00000000 +Pd -0.00000056 3.91267005 0.00000000 -0.00000000 0.01143601 -0.00000000 +Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.03772894 -0.0 -3.03772894 3.03772894 -3.03772894 -0.0 -2.94482774 -2.94482774 2.94482774" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.826210959402 REF_stress="0.0007831884457651323 0.0007831884457651323 0.0007831884457651323 0.0025708413225584647 0.0025708413225584647 -0.0025708413225584647" REF_cohesion_energy=-12.305219845102329 pbc="T T T" +Bi -2.13220842 -2.13220842 -0.90551966 -0.11716594 -0.11716594 0.11716594 +Bi -2.80680517 -2.80680517 2.80680602 0.11716594 0.11716594 -0.11716594 +Au -0.95064232 -3.98837126 0.95064318 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-3.309671418 0.0 -3.309671418 3.309671418 -3.309671418 0.0 -1.871238112 -1.871238112 1.871238112" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18652.205951056236 REF_stress="3.029920130158191e-05 3.029920130158191e-05 3.029920130158191e-05 -4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-12.655312928036437 pbc="T T T" +Ho -0.14426814 -3.45393862 0.14426814 -0.00000000 0.00000000 0.00000000 +Au -1.41509687 -1.41509593 -1.89457455 -0.00000231 -0.00000231 0.00000231 +Au 2.99779870 -3.62154320 0.31187272 0.00000231 0.00000231 -0.00000231 +3 +Lattice="-1.98419526 0.0 -1.98419526 1.98419526 -1.98419526 0.0 -3.50659774 -3.50659774 3.50659774" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.661373438208 REF_stress="0.00013864179989511721 0.00013864179989511721 0.00013864179989511721 -0.0001762862621182947 -0.0001762862621182947 0.0001762862621182947" REF_cohesion_energy=-22.261962763308475 pbc="T T T" +Cr -3.34940880 -3.34940880 3.34940880 -0.00095671 -0.00095671 0.00095671 +Cr -1.83352234 -3.81771760 1.83352234 0.00095671 0.00095671 -0.00095671 +Au -1.83026433 -1.83026433 -0.15393093 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.627607967 -0.0 2.627607967 2.627607967 0.0 -2.627607967 -2.627607967 4.995243994 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8430.882527997075 REF_stress="0.0002203578276478684 0.0003029920130158191 0.0002203578276478684 0.0 0.0 0.0" REF_cohesion_energy=-11.256707916814776 pbc="T T T" +Sr 0.00000000 3.33016292 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.19774281 0.00000000 0.00000000 0.00538466 0.00000000 +Au 2.62760797 1.46733903 0.00000000 -0.00000000 -0.00538466 -0.00000000 +2 +Lattice="1.951927855 -0.0 1.951927855 1.951927855 -1.951927855 0.0 3.97669423 2.024766375 -2.024766375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5931.1524344786885 REF_stress="9.181576151994517e-06 9.181576151994517e-06 9.181576151994517e-06 6.427103306396162e-06 6.427103306396162e-06 -6.427103306396162e-06" REF_cohesion_energy=-14.145962858889106 pbc="T T T" +Tc 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 3.94027497 0.03641926 -0.03641926 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-3.255044819 0.0 -3.255044819 3.255044819 -3.255044819 0.0 -2.793921812 -2.793921812 2.793921812" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.78917996621 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -0.00012027864759112817 -4.5907880759972583e-05 -4.5907880759972583e-05 4.5907880759972583e-05" REF_cohesion_energy=-9.030052540990255 pbc="T T T" +Rb -0.77760099 -4.03264489 0.77760099 0.00000000 -0.00000000 0.00000000 +Au -1.55066998 -1.55066906 -1.70437483 -0.00000051 -0.00000051 0.00000051 +Au -0.46565501 -0.46565409 0.46565501 0.00000051 0.00000051 -0.00000051 +3 +Lattice="1.994016077 -0.0 1.994016077 1.994016077 0.0 -1.994016077 -1.994016077 9.820609817 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.214915990908 REF_stress="5.6925772142366004e-05 4.0398935068775876e-05 5.6925772142366004e-05 0.0 0.0 -0.0" REF_cohesion_energy=-6.255785492817267 pbc="T T T" +Ar 0.00000000 6.54707427 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.59943342 0.00000000 -0.00000000 -0.00048980 -0.00000000 +Au 1.99401608 2.67410531 0.00000000 0.00000000 0.00048980 0.00000000 +2 +Lattice="2.455907223 0.0 2.455907223 2.455907223 -0.0 -2.455907223 -0.0 3.627331569 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4096.9259594663845 REF_stress="3.764446222317752e-05 -4.3153407914374227e-05 3.764446222317752e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.566926435184541 pbc="T T T" +Te 2.45590653 1.81366544 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000069 -0.00000035 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.935738492 -0.0 2.935738492 2.935738492 -0.0 -2.935738492 0.0 4.151761569 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4594.085449222605 REF_stress="2.754472845598355e-05 2.754472845598355e-05 2.754472845598355e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-5.131149833225209 pbc="T T T" +Cs 2.93573766 2.07588078 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000083 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.110087051 0.0 -2.110087051 2.110087051 -2.110087051 0.0 -3.990327306 -3.990327306 3.990327306" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9130.986197701117 REF_stress="-9.548839198074298e-05 -9.548839198074298e-05 -9.548839198074298e-05 6.427103306396162e-06 6.427103306396162e-06 -6.427103306396162e-06" REF_cohesion_energy=-9.231375412417037 pbc="T T T" +Cd -1.95685596 -4.06694241 1.95685596 0.00000000 -0.00000000 0.00000000 +Au -2.03277038 -2.03276978 -0.07731667 -0.00119891 -0.00119891 0.00119891 +Au -0.00070128 -2.11078773 -2.10938577 0.00119891 0.00119891 -0.00119891 +3 +Lattice="-1.9248404 -0.0 -1.9248404 -0.0 -4.089560373 -0.0 -2.076492154 2.044780186 4.001332554" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10064.409507667968 REF_stress="6.794366352475943e-05 -0.0002433117680278547 6.794366352475943e-05 -0.0 -4.3153407914374227e-05 -0.0" REF_cohesion_energy=-18.175259322966667 pbc="T T T" +Re -2.02594139 0.00000000 2.02594139 -0.00000000 0.00000000 0.00000000 +Au -1.99701339 -2.04478019 0.07217299 0.00159074 0.00000000 -0.00159074 +Au -3.97970979 -2.04478019 2.05486939 -0.00159074 -0.00000000 0.00159074 +3 +Lattice="-2.172880082 0.0 -2.172880082 -0.0 -3.07288506 0.0 -2.979939981 1.53644253 5.152820063" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.061036084383 REF_stress="-0.0001101789138239342 -0.00011752417474552982 -0.0001101789138239342 -0.0 -7.345260921595614e-06 0.0" REF_cohesion_energy=-9.00755710876274 pbc="T T T" +Au -2.39554628 -1.53644253 0.22266811 -0.00136628 0.00000000 0.00136628 +Au -0.04635248 0.00000000 0.04635439 0.00136628 -0.00000000 -0.00136628 +Cl -2.71091937 0.00000000 2.71092128 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.885473022 -0.0 -1.885473022 -0.0 -4.443741444 -0.0 -1.963682062 2.221870722 3.849155084" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.677516723098 REF_stress="-0.0001918949415766854 -7.896155490715285e-05 -0.0001918949415766854 0.0 0.00023504834949105964 0.0" REF_cohesion_energy=-6.391954917793555 pbc="T T T" +Au -1.86107714 -2.22187099 -0.02439535 0.00864919 0.00000000 -0.00864919 +Au -0.05046413 -0.00000027 0.05046467 -0.00864919 -0.00000000 0.00864919 +He -1.93761167 -0.00000027 1.93761220 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.605850517 0.0 2.605850517 2.605850517 0.0 -2.605850517 -2.605850517 4.559891914 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.392031128547 REF_stress="-6.059840260316382e-05 -6.151656021836326e-05 -6.059840260316382e-05 0.0 0.0 -0.0" REF_cohesion_energy=-13.415257232147269 pbc="T T T" +Eu 0.00000000 3.03992869 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au 0.00000000 0.02078721 0.00000000 -0.00000000 0.00064149 -0.00000000 +Au 2.60585052 1.49917826 0.00000000 0.00000000 -0.00064149 0.00000000 +3 +Lattice="-2.140428981 0.0 -2.140428981 2.140428981 -2.140428981 0.0 -4.138269505 -4.138269505 4.138269505" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.667843919809 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 1.8363152303989035e-06 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-6.508511298708072 pbc="T T T" +Cd -0.03911364 -0.03911364 0.03911364 0.00102047 0.00102047 -0.00102047 +Cd -2.00625721 -4.14668619 2.00625721 -0.00102047 -0.00102047 0.00102047 +Au -2.09289991 -2.09289991 -0.04752907 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.972605268 -9.34e-07 2.972605735 2.972605735 -2.972605268 -9.34e-07 3.963474834 0.990870034 -0.990868632" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4757.493461375149 REF_stress="-8.630681582874845e-05 -8.630681582874845e-05 -8.630681582874845e-05 0.0 0.0 -0.0" REF_cohesion_energy=-7.174603958649641 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.95434292 -0.99086808 0.99086808 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.60016833 0.0 2.60016833 2.60016833 0.0 -2.60016833 -2.60016833 4.537273881 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.23923643952 REF_stress="0.00012119680520632764 0.00011844233236072926 0.00012119680520632764 0.0 -0.0 -0.0" REF_cohesion_energy=-11.803608370919392 pbc="T T T" +Ca 0.00000000 3.02484913 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.03538613 0.00000000 -0.00000000 0.00021803 0.00000000 +Au 2.60016833 1.47703825 0.00000000 0.00000000 -0.00021803 -0.00000000 +3 +Lattice="-1.973324603 -0.0 -1.973324603 0.0 -2.793061034 -0.0 -3.000000085 1.396530517 4.973324688" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.378716257383 REF_stress="9.365207675034407e-05 6.702550590955998e-05 9.365207675034407e-05 0.0 0.00017536810450309527 -0.0" REF_cohesion_energy=-14.606561562282877 pbc="T T T" +Co -2.65777528 0.00000078 2.65777528 -0.00000000 -0.00000000 0.00000000 +Au -2.41249904 -1.39652974 0.43917444 0.00130483 0.00000000 -0.00130483 +Au -4.87637613 -1.39652974 2.90305152 -0.00130483 -0.00000000 0.00130483 +2 +Lattice="2.336632632 -0.0 2.336632632 2.336632632 0.0 -2.336632632 -0.0 3.661304408 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5702.960295959056 REF_stress="0.00024790255610385197 0.00026718386602304044 0.00024790255610385197 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.957574943155123 pbc="T T T" +In 2.33663197 1.83065153 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000066 -0.00000067 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.170925304 -0.0 2.170925304 2.170925304 -2.170925304 0.0 3.782326723 1.611401419 -1.611401419" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4262.68759291894 REF_stress="-0.00022770308856946402 -0.00022770308856946402 -0.00022770308856946402 0.0001597594250447046 0.0001597594250447046 -0.0001597594250447046" REF_cohesion_energy=-8.53590675848045 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.06208867 -0.27976194 0.27976194 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.969933969 -0.0 -1.969933969 0.0 -3.952146754 -0.0 -2.021544629 1.976073377 3.991478599" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.307218119437 REF_stress="-0.00021025809388067445 0.00025708413225584645 -0.00021025809388067445 0.0 -2.2035782764786838e-05 -0.0" REF_cohesion_energy=-17.43081048753629 pbc="T T T" +Pt -3.97664250 -1.97607310 2.00670937 0.00147119 0.00000000 -0.00147119 +Pt -2.01917559 0.00000028 2.01917643 -0.00147119 0.00000000 0.00147119 +Au -1.98713673 -1.97607310 0.01720360 0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.926983199 -9.2e-07 2.926983658 2.926983658 -2.926983199 -9.2e-07 3.902653265 0.975670527 -0.975669147" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5000.1059246046825 REF_stress="-4.774419599037149e-05 -4.774419599037149e-05 -4.774419599037149e-05 9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-10.162589882182147 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 4.87831006 -0.97565680 0.97565680 0.00000000 -0.00000000 0.00000000 +3 +Lattice="2.307994046 -0.0 2.307994046 2.307994046 -0.0 -2.307994046 -2.307994046 4.197916318 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.454903464386 REF_stress="-0.00026718386602304044 -0.0002965649097094229 -0.00026718386602304044 0.0 0.0 -0.0" REF_cohesion_energy=-15.647682424685627 pbc="T T T" +Mn 0.00000000 2.79861023 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.30799405 4.14924121 0.00000000 0.00000000 0.00196947 -0.00000000 +Au 2.30799405 1.44797924 0.00000000 -0.00000000 -0.00196947 0.00000000 +3 +Lattice="-2.528605371 0.0 -2.528605371 -0.0 -3.575756343 0.0 -2.864559185 1.787878172 5.393164556" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-29259.71661385964 REF_stress="-0.0001863859958854887 -0.00018914046873108706 -0.0001863859958854887 0.0 1.9281309919188485e-05 -0.0" REF_cohesion_energy=-10.458733867541014 pbc="T T T" +Tm -0.21811924 0.00000000 0.21811924 0.00196972 -0.00000000 -0.00196972 +Tm -2.53445603 0.00000000 2.53445603 -0.00196972 0.00000000 0.00196972 +Au -2.64059032 -1.78787817 0.11198495 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.805928652 0.0 -2.805928652 0.0 -3.968184185 0.0 -4.064437581 1.984092092 6.870366233" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.990215794907 REF_stress="0.00021852151241746952 7.804339729195339e-05 0.00021852151241746952 0.0 -0.00014047811512551611 -0.0" REF_cohesion_energy=-6.337118132207252 pbc="T T T" +K -0.49970900 0.00000000 0.49970900 -0.03116203 0.00000000 0.03116203 +K -3.14522520 0.00000000 3.14522520 0.03116203 -0.00000000 -0.03116203 +Au -3.22543143 -1.98409209 0.41950278 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.436359091 0.0 2.436359091 2.436359091 0.0 -2.436359091 -2.436359091 4.631933406 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.696517210813 REF_stress="-0.00011476970189993147 -0.0001900586263462865 -0.00011476970189993147 -0.0 -0.0 0.0" REF_cohesion_energy=-8.682890330152986 pbc="T T T" +Mg 2.43635840 1.43383644 0.00000000 -0.00000000 0.00074202 0.00000000 +Mg -0.00000069 3.19809959 0.00000000 0.00000000 -0.00074202 -0.00000000 +Au 2.43635840 4.63193472 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.53288926 -0.0 -2.53288926 0.0 -3.582043962 -0.0 -2.175796837 1.791021981 4.708686097" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.79241274072 REF_stress="-0.00017353178927269637 -0.0003002375401702207 -0.00017353178927269637 -0.0 -0.00012578759328232489 0.0" REF_cohesion_energy=-11.856761205421208 pbc="T T T" +Bi -2.41385833 -1.79102198 -0.11903021 -0.00000000 -0.00000000 0.00000000 +Au -4.60491780 -1.79102198 2.07202925 0.00199492 0.00000000 -0.00199492 +Au -2.39859570 0.00000000 2.39859642 -0.00199492 -0.00000000 0.00199492 +3 +Lattice="-3.335930712 -0.0 -3.335930712 3.335930712 -3.335930712 -0.0 -1.822853885 -1.822853885 1.822853885" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.969986253807 REF_stress="0.00030115569778542016 0.00030115569778542016 0.00030115569778542016 6.518919067916107e-05 6.518919067916107e-05 -6.518919067916107e-05" REF_cohesion_energy=-13.2606310187075 pbc="T T T" +Gd -0.10325919 -3.43918896 0.10325919 0.00000000 0.00000000 0.00000000 +Au -1.41578727 -1.41578632 -1.92014345 -0.00000180 -0.00000180 0.00000180 +Au -0.30380794 -0.30380699 0.30380794 0.00000180 0.00000180 -0.00000180 +3 +Lattice="-2.747156554 0.0 -2.747156554 -0.0 -3.884051313 0.0 -1.756232385 1.942025657 4.503388939" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.794049793316 REF_stress="-0.00018546783827028926 -0.00014047811512551611 -0.00018546783827028926 0.0 5.32531416815682e-05 -0.0" REF_cohesion_energy=-11.84564739801499 pbc="T T T" +Tb -0.13689948 0.00000000 0.13689948 -0.00562506 0.00000000 0.00562506 +Tb -1.94964147 0.00000000 1.94964147 0.00562506 -0.00000000 -0.00562506 +Au -2.41684875 -1.94202566 -0.33030780 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.050340131 0.0 -2.050340131 -0.0 -2.899618837 0.0 -2.496283325 1.449809419 4.546623456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.923814151844 REF_stress="0.0001652683707359013 -9.089760390474572e-05 0.0001652683707359013 -0.0 -0.00025708413225584645 -0.0" REF_cohesion_energy=-12.351301046064691 pbc="T T T" +Be -2.34763453 0.00000000 2.34763646 0.00000000 -0.00000000 -0.00000000 +Au -2.36987553 -1.44980942 0.31953733 0.01168309 0.00000000 -0.01168309 +Au -4.37573366 -1.44980942 2.32539546 -0.01168309 0.00000000 0.01168309 +3 +Lattice="-2.110380999 -0.0 -2.110380999 0.0 -4.115152258 -0.0 -2.059350031 2.057576129 4.16973103" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.122420433097 REF_stress="0.00012119680520632764 -0.00012578759328232489 0.00012119680520632764 -0.0 -9.824286482634133e-05 0.0" REF_cohesion_energy=-8.315499862497745 pbc="T T T" +Hg -2.09337048 -2.05757723 -0.01700992 -0.00000000 -0.00000000 0.00000000 +Au -4.15887613 -2.05757723 2.04849573 0.00071734 0.00000000 -0.00071734 +Au -2.08721485 -0.00000110 2.08721545 -0.00071734 -0.00000000 0.00071734 +3 +Lattice="-2.060777067 1.8e-08 -2.060777047 3.1e-08 -2.884053568 -5e-09 -2.90825649 1.442026824 4.969033498" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4045.6913853620817 REF_stress="-0.0001615957402751035 0.0003057464858614174 -0.0001615957402751035 -0.0 -4.0398935068775876e-05 0.0" REF_cohesion_energy=-14.260726946081832 pbc="T T T" +Si -4.95109226 -1.44202421 2.89031607 -0.00072068 -0.00000000 0.00072068 +Si -2.64370412 0.00000263 2.64370499 0.00072428 -0.00000000 -0.00072428 +Au -2.34327008 -1.44202423 0.28249386 -0.00000386 0.00000026 0.00000360 +3 +Lattice="2.065660846 0.0 2.065660846 2.065660846 0.0 -2.065660846 -2.065660846 10.716701177 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4883.684175782263 REF_stress="-0.00025983860510144484 1.1936048997592873e-05 -0.00025983860510144484 0.0 0.0 0.0" REF_cohesion_energy=-2.1162267423833327 pbc="T T T" +Ar 2.06566026 3.59709824 0.00000000 0.00000000 -0.00588988 0.00000000 +Ar -0.00000058 7.11960293 0.00000000 -0.00000000 0.00588988 -0.00000000 +Au -0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.613016777 -0.0 -2.613016777 -0.0 -3.695288353 -0.0 -1.927625974 1.847644177 4.540642751" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.244797426141 REF_stress="2.66265708407841e-05 0.0001882223111158876 2.66265708407841e-05 0.0 0.00015608679458390678 -0.0" REF_cohesion_energy=-14.111636659541546 pbc="T T T" +Pm -2.15608847 0.00000000 2.15609093 0.00000000 0.00000000 -0.00000000 +Au -2.36905966 -1.84764418 -0.24395465 0.00066334 0.00000000 -0.00066334 +Au -4.55613405 -1.84764418 1.94311974 -0.00066334 -0.00000000 0.00066334 +2 +Lattice="3.271778154 -1.028e-06 3.271778668 3.271778668 -3.271778154 -1.028e-06 4.362352806 1.090575167 -1.090573624" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9586.01276995343 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 1.8363152303989035e-06 0.0 0.0 -0.0" REF_cohesion_energy=-7.257242381929245 pbc="T T T" +Ba 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 5.45295481 -1.09060201 1.09060201 0.00000000 0.00000000 -0.00000000 +3 +Lattice="1.891717821 0.0 1.891717821 1.891717821 0.0 -1.891717821 -1.891717821 5.333756088 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9481.226431453702 REF_stress="-0.00011936048997592872 0.00016985915881189857 -0.00011936048997592872 0.0 -0.0 -0.0" REF_cohesion_energy=-21.962301330602713 pbc="T T T" +Mn 1.89171729 2.04702539 0.00000000 -0.00000000 0.00440224 0.00000000 +Mn -0.00000054 3.28673070 0.00000000 0.00000000 -0.00440224 -0.00000000 +Au -0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.652443614 0.0 2.652443614 2.652443614 -0.0 -2.652443614 -0.0 3.751121794 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4692.568945084023 REF_stress="9.365207675034407e-05 9.365207675034407e-05 9.365207675034407e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-7.0598956558624195 pbc="T T T" +Sr 2.65244286 1.87556090 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.149626452 -0.0 2.149626452 2.149626452 0.0 -2.149626452 -2.149626452 4.296702959 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.968560914265 REF_stress="3.672630460797807e-06 4.866235360557094e-05 3.672630460797807e-06 -0.0 0.0 0.0" REF_cohesion_energy=-12.839730141764448 pbc="T T T" +Cu 2.14962584 1.52987404 0.00000000 0.00000000 -0.00005554 -0.00000000 +Cu -0.00000061 2.76682892 0.00000000 -0.00000000 0.00005554 0.00000000 +Au -0.00000061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.391813955 -0.0 -2.391813955 2.391813955 -2.391813955 -0.0 -1.62904814 -1.62904814 1.62904814" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3767.7212592041906 REF_stress="-8.079787013755175e-05 -8.079787013755175e-05 -8.079787013755175e-05 -1.9281309919188485e-05 -1.9281309919188485e-05 1.9281309919188485e-05" REF_cohesion_energy=-9.030701924900313 pbc="T T T" +H -0.54301594 -0.54301594 0.54301594 0.00000000 0.00000000 -0.00000000 +H 0.25425538 -2.13755857 -0.25425538 -0.00000000 -0.00000000 0.00000000 +Au -1.34028726 -1.34028726 -1.05152670 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.141666449 -0.0 -2.141666449 2.141666449 -2.141666449 0.0 -3.618276343 -3.618276343 3.618276343" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8000.8395451098795 REF_stress="-0.00012119680520632764 -0.00012119680520632764 -0.00012119680520632764 4.0398935068775876e-05 4.0398935068775876e-05 -4.0398935068775876e-05" REF_cohesion_energy=-12.571088297319875 pbc="T T T" +Al -1.69829502 -3.83996087 1.69829502 0.00000000 -0.00000000 0.00000000 +Au -1.99963290 -1.99963230 -0.14203355 0.01672348 0.01672348 -0.01672348 +Au -3.53862359 -3.53862299 3.53862359 -0.01672348 -0.01672348 0.01672348 +2 +Lattice="2.183253986 -0.0 2.183253986 2.183253986 -0.0 -2.183253986 0.0 3.202045242 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10014.039888352965 REF_stress="0.00022127598526306785 0.0004214343453765483 0.00022127598526306785 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.954755382665098 pbc="T T T" +Zn 2.18325337 1.60102235 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000062 -0.00000027 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.982691464 0.0 1.982691464 1.982691464 0.0 -1.982691464 -1.982691464 6.56418771 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7595.72870424884 REF_stress="0.00014231443035591501 -0.00028187438786623164 0.00014231443035591501 -0.0 0.0 0.0" REF_cohesion_energy=-24.794040554539606 pbc="T T T" +Ta 1.98269090 2.16521389 0.00000000 0.00000000 -0.01274907 0.00000000 +Ta -0.00000056 4.39898124 0.00000000 -0.00000000 0.01274907 -0.00000000 +Au 1.98269090 0.00000371 1.98269146 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.118249722 -0.0 -2.118249722 2.118249722 -2.118249722 -0.0 -4.503852056 -4.503852056 4.503852056" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8990.83850681755 REF_stress="-1.744499468878958e-05 -1.744499468878958e-05 -1.744499468878958e-05 -8.630681582874845e-05 -8.630681582874845e-05 8.630681582874845e-05" REF_cohesion_energy=-8.336802008050654 pbc="T T T" +K -2.29648609 -4.41473491 2.29648609 0.00000000 0.00000000 0.00000000 +Au -2.14355444 -2.14355354 0.02530472 -0.00156760 -0.00156760 0.00156760 +Au -0.06381540 -0.06381450 0.06381540 0.00156760 0.00156760 -0.00156760 +3 +Lattice="-2.031328948 0.0 -2.031328948 2.031328948 -2.031328948 0.0 -4.309529598 -4.309529598 4.309529598" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.07386816926 REF_stress="-8.906128867434682e-05 -8.906128867434682e-05 -8.906128867434682e-05 0.00012670575089752432 0.00012670575089752432 -0.00012670575089752432" REF_cohesion_energy=-9.404942144659799 pbc="T T T" +Na -2.19591008 -4.22723845 2.19591008 0.00000000 -0.00000000 -0.00000000 +Au -2.11853194 -2.11853137 0.08720299 -0.01112619 -0.01112619 0.01112619 +Au -4.30461717 -6.33594554 2.27328822 0.01112619 0.01112619 -0.01112619 +2 +Lattice="2.497056293 -0.0 2.497056293 2.497056293 -0.0 -2.497056293 0.0 3.531382141 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14202.641346735467 REF_stress="-0.00015608679458390678 -0.00014506890320151335 -0.00015608679458390678 -0.0 0.0 -0.0" REF_cohesion_energy=-8.361849427366906 pbc="T T T" +Dy 2.49705559 1.76569107 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.014261542 0.0 2.014261542 2.014261542 -0.0 -2.014261542 -2.014261542 6.204664061 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.02057983764 REF_stress="-0.00026902018125343936 -0.00022311230049346675 -0.00026902018125343936 0.0 -0.0 0.0" REF_cohesion_energy=-11.228180388139663 pbc="T T T" +Ag 0.00000000 4.13644214 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 2.01426154 6.19076716 0.00000000 -0.00000000 -0.00166273 0.00000000 +Au 2.01426154 2.08211711 0.00000000 0.00000000 0.00166273 -0.00000000 +3 +Lattice="2.347127305 -0.0 2.347127305 2.347127305 0.0 -2.347127305 -2.347127305 6.622520064 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4839.301879572168 REF_stress="4.866235360557094e-05 -0.00012027864759112817 4.866235360557094e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.396325975488253 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Br 2.34712730 1.73513338 0.00000000 -0.00000000 -0.00257547 -0.00000000 +Br 0.00000000 4.88738668 0.00000000 0.00000000 0.00257547 0.00000000 +2 +Lattice="2.988260376 -9.39e-07 2.988260846 2.988260846 -2.988260376 -9.39e-07 3.984389243 0.996129337 -0.996127928" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10205.72392731579 REF_stress="-6.794366352475943e-05 -6.794366352475943e-05 -6.794366352475943e-05 3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=12.275145904808596 pbc="T T T" +Ce 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au 4.98045523 -0.99606599 0.99606599 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.443463994 -0.0 -2.443463994 0.0 -3.455535637 -0.0 -1.75299582 1.727767818 4.196459814" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.208273754219 REF_stress="-0.00011293338666953257 4.2235250299174776e-05 -0.00011293338666953257 0.0 0.00015516863696870734 -0.0" REF_cohesion_energy=-11.477628271619324 pbc="T T T" +Ga -1.98315188 0.00000000 1.98315188 -0.00000000 -0.00000000 0.00000000 +Au -2.23017222 -1.72776782 -0.21329177 0.01419686 0.00000000 -0.01419686 +Au 0.01686428 0.00000000 -0.01686428 -0.01419686 -0.00000000 0.01419686 +3 +Lattice="-1.898690423 -0.0 -1.898690423 1.898690423 -1.898690423 0.0 -3.566911184 -3.566911184 3.566911184" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.30202420226 REF_stress="-0.00018363152303989033 -0.00018363152303989033 -0.00018363152303989033 6.427103306396162e-06 6.427103306396162e-06 -6.427103306396162e-06" REF_cohesion_energy=-15.552742704558113 pbc="T T T" +Ni -3.49627412 -3.49627412 3.49627412 0.00020080 0.00020080 -0.00020080 +Ni -1.81568122 -3.71437164 1.81568122 -0.00020080 -0.00020080 0.00020080 +Au -1.82186729 -1.82186729 -0.07682313 0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.458943482 -0.0 2.458943482 2.458943482 0.0 -2.458943482 0.0 3.477473715 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18316.247207356155 REF_stress="0.00020842177865027553 0.00020474914818947773 0.00020842177865027553 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.50978091005527 pbc="T T T" +Lu 2.45894279 1.73873686 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.98890372 -0.0 1.98890372 1.98890372 -0.0 -1.98890372 -1.98890372 5.729443875 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.139967961655 REF_stress="-0.00022586677333906514 0.0002203578276478684 -0.00022586677333906514 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.400396597255167 pbc="T T T" +Cu 0.00000000 3.81962878 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 1.98890372 5.60063302 0.00000000 0.00000000 0.00401246 -0.00000000 +Au 1.98890372 2.03862454 0.00000000 -0.00000000 -0.00401246 0.00000000 +3 +Lattice="-1.942359669 0.0 -1.942359669 1.942359669 -1.942359669 0.0 -3.971915161 -3.971915161 3.971915161" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8125.455516052041 REF_stress="0.0002681020236382399 0.0002681020236382399 0.0002681020236382399 0.00015241416412310898 0.00015241416412310898 -0.00015241416412310898" REF_cohesion_energy=-25.559343464541598 pbc="T T T" +Tc -3.89284823 -5.83520735 1.95048911 0.00525431 0.00525431 -0.00525431 +Tc -2.07955769 -4.02191681 2.07955824 -0.00525431 -0.00525431 0.00525431 +Au -1.97142522 -1.97142467 0.02906610 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.649055997 -0.0 -2.649055997 -0.0 -3.746196391 0.0 -1.926398672 1.873098195 4.575454669" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13944.898132285545 REF_stress="-0.0001597594250447046 -0.00014506890320151335 -0.0001597594250447046 0.0 2.4790255610385195e-05 0.0" REF_cohesion_energy=7.217711587154554 pbc="T T T" +Ce -2.16728495 0.00000000 2.16728495 -0.00000000 0.00000000 0.00000000 +Au -2.39481596 -1.87309820 -0.25424003 0.00128967 -0.00000000 -0.00128967 +Au -0.01335526 0.00000000 0.01335526 -0.00128967 0.00000000 0.00128967 +3 +Lattice="-2.509892992 0.0 -2.509892992 0.0 -3.549521333 -0.0 -1.671450853 1.774760667 4.181343845" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.627543457615 REF_stress="-0.0002745291269446361 -0.0001827133654246909 -0.0002745291269446361 0.0 9.181576151994517e-05 -0.0" REF_cohesion_energy=-12.564024299115772 pbc="T T T" +Ge -1.95093241 0.00000000 1.95093241 -0.00000000 -0.00000000 0.00000000 +Au -2.22735697 -1.77476067 -0.28253602 0.00397184 0.00000000 -0.00397184 +Au -0.00305700 0.00000000 0.00305700 -0.00397184 -0.00000000 0.00397184 +3 +Lattice="-1.984876625 -0.0 -1.984876625 1.984876625 -1.984876625 0.0 -4.033339862 -4.033339862 4.033339862" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10065.292210266052 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 1.9281309919188485e-05 0.0001900586263462865 0.0001900586263462865 -0.0001900586263462865" REF_cohesion_energy=-19.057961921051174 pbc="T T T" +Re -2.02726742 -4.01214348 2.02726742 -0.00000000 0.00000000 0.00000000 +Au -2.03772882 -2.03772826 0.05285219 -0.00132489 -0.00132489 0.00132489 +Au -2.01680602 -5.98655871 4.00168265 0.00132489 0.00132489 -0.00132489 +3 +Lattice="-1.973357954 -0.0 -1.973357954 0.0 -3.785187961 -0.0 -1.994951765 1.89259398 3.968309719" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9140.112385091952 REF_stress="-8.906128867434682e-05 2.2035782764786838e-05 -8.906128867434682e-05 0.0 7.712523967675394e-05 0.0" REF_cohesion_energy=-26.151154999852224 pbc="T T T" +Os -3.88739897 -1.89259454 1.91404158 0.00352061 0.00000000 -0.00352061 +Os -2.06866402 -0.00000056 2.06866458 -0.00352061 0.00000000 0.00352061 +Au -1.98055561 -1.89259454 0.00719822 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.476595116 0.0 -2.476595116 2.476595116 -2.476595116 -0.0 -3.667934124 -3.667934124 3.667934124" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.868013932307 REF_stress="0.00016067758265990404 0.00016067758265990404 0.00016067758265990404 -0.0003103372739374147 -0.0003103372739374147 0.0003103372739374147" REF_cohesion_energy=-9.979342552606795 pbc="T T T" +In -0.09303236 -0.09303236 0.09303236 0.01277401 0.01277401 -0.01277401 +In -1.52672535 -4.00332047 1.52672535 -0.01277401 -0.01277401 0.01277401 +Au -2.04817641 -2.04817641 -0.42841870 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-3.127250217 -0.0 -3.127250217 3.127250217 -3.127250217 0.0 -4.056834067 -4.056834067 4.056834067" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.829213206016 REF_stress="-0.0011963593726048857 -0.0011963593726048857 -0.0011963593726048857 -0.00014139627274071558 -0.00014139627274071558 0.00014139627274071558" REF_cohesion_energy=-8.927885001796312 pbc="T T T" +Sr -0.36690696 -0.36690696 0.36690696 -0.14545733 -0.14545733 0.14545733 +Sr -1.29523083 -4.42248105 1.29523083 0.14545733 0.14545733 -0.14545733 +Au -2.39469400 -2.39469400 -0.73255621 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="2.935916567 -0.0 2.935916567 2.935916567 -2.935916567 0.0 3.925533337 0.98961677 -0.98961677" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8811.53670345131 REF_stress="-0.0001634320555055024 -0.0001634320555055024 -0.0001634320555055024 -0.0003057464858614174 -0.0003057464858614174 0.0003057464858614174" REF_cohesion_energy=-5.297696184808956 pbc="T T T" +Au 4.89868206 -0.97314899 0.97314899 0.00000000 0.00000000 0.00000000 +I -0.00000117 0.00000090 -0.00000090 0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.924927879 -9.19e-07 2.924928338 2.924928338 -2.924927879 -9.19e-07 3.899874642 0.974947224 -0.974945845" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15678.274366358095 REF_stress="-7.345260921595614e-06 -7.345260921595614e-06 -7.345260921595614e-06 -2.7544728455983548e-06 -2.7544728455983548e-06 2.7544728455983548e-06" REF_cohesion_energy=-7.723643670993624 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 4.87486543 -0.97499079 0.97499079 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.012207877 0.0 -2.012207877 2.012207877 -2.012207877 0.0 -3.974996897 -3.974996897 3.974996897" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.127687685894 REF_stress="6.610734829436053e-05 6.610734829436053e-05 6.610734829436053e-05 0.0003204370077046086 0.0003204370077046086 -0.0003204370077046086" REF_cohesion_energy=-12.425102008994145 pbc="T T T" +Pd -1.97926254 -3.99146985 1.97926254 0.00000000 -0.00000000 0.00000000 +Au -2.01711484 -2.01711427 0.00490696 -0.01790233 -0.01790233 0.01790233 +Au -3.95361812 -3.95361755 3.95361812 0.01790233 0.01790233 -0.01790233 +3 +Lattice="2.533878318 -0.0 2.533878318 2.533878318 -0.0 -2.533878318 -2.533878318 4.865308968 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.79242199259 REF_stress="-8.997944628954627e-05 -7.528892444635504e-05 -8.997944628954627e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.856770457290622 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 2.53387832 1.76892283 0.00000000 -0.00000000 -0.00032756 0.00000000 +Au 0.00000000 3.09638614 0.00000000 0.00000000 0.00032756 -0.00000000 +3 +Lattice="-2.475543296 -0.0 -2.475543296 2.475543296 -2.475543296 -0.0 -3.027141825 -3.027141825 3.027141825" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9539.082227782217 REF_stress="-0.00012119680520632764 -0.00012119680520632764 -0.00012119680520632764 2.2953940379986292e-05 2.2953940379986292e-05 -2.2953940379986292e-05" REF_cohesion_energy=-13.305501421516965 pbc="T T T" +Ge -2.51392886 -0.03838627 -2.43715598 -0.00598604 -0.00598604 0.00598604 +Ge -1.15452680 -3.63007080 1.15452856 0.00598604 0.00598604 -0.00598604 +Au -1.83422783 -1.83422853 -0.64131371 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.01529292 -0.0 -2.01529292 2.01529292 -2.01529292 0.0 -3.730099406 -3.730099406 3.730099406" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.39072363517 REF_stress="0.00036909936131017954 0.00036909936131017954 0.00036909936131017954 5.2334984066368754e-05 5.2334984066368754e-05 -5.2334984066368754e-05" REF_cohesion_energy=-7.337228346670599 pbc="T T T" +Zn -1.69054814 -5.72113284 3.70584049 0.00030108 0.00030108 -0.00030108 +Zn -1.83922871 -3.85452049 1.83922814 -0.00030108 -0.00030108 0.00030108 +Au -1.91513164 -1.91513050 -0.10016185 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.146431188 0.0 2.146431188 2.146431188 -0.0 -2.146431188 -2.146431188 5.662863627 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.744935002258 REF_stress="1.3772364227991774e-05 0.00026351123556224264 1.3772364227991774e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-10.63395599335854 pbc="T T T" +Ga 2.14643058 1.81398772 0.00000000 0.00000000 0.00070654 -0.00000000 +Ga -0.00000061 3.84887590 0.00000000 -0.00000000 -0.00070654 0.00000000 +Au -0.00000061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.611724022 -0.0 2.611724022 2.611724022 0.0 -2.611724022 -2.611724022 4.577837003 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.244804228987 REF_stress="0.00012027864759112817 0.0002469843984886525 0.00012027864759112817 -0.0 0.0 0.0" REF_cohesion_energy=-14.111643462387292 pbc="T T T" +Pm 0.00000000 3.05189210 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au 2.61172402 4.60075373 0.00000000 -0.00000000 -0.00049648 -0.00000000 +Au 2.61172402 1.50303046 0.00000000 0.00000000 0.00049648 0.00000000 +2 +Lattice="2.10464897 0.0 2.10464897 2.10464897 -2.10464897 -0.0 4.243325641 2.138676671 -2.138676671" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5032.960335050918 REF_stress="-0.00014506890320151335 -0.00014506890320151335 -0.00014506890320151335 0.00027728359979023443 0.00027728359979023443 -0.00027728359979023443" REF_cohesion_energy=-5.408179678417582 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au 4.22631179 0.01701385 -0.01701385 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.033427293 -0.0 -2.033427293 0.0 -2.875700611 -0.0 -2.431563475 1.437850306 4.464990769" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.113024812084 REF_stress="0.00024055729518225634 0.00022862124618466345 0.00024055729518225634 0.0 -1.1936048997592873e-05 -0.0" REF_cohesion_energy=-12.317229314704491 pbc="T T T" +Au -2.30848599 -1.43785031 0.27505956 -0.00334218 0.00000000 0.00334218 +Au -4.32264384 -1.43785031 2.28921741 0.00334218 0.00000000 -0.00334218 +N -2.29885127 0.00000000 2.29885213 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.316504229 0.0 -3.316504229 3.316504229 -3.316504229 0.0 -1.861713706 -1.861713706 1.861713706" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.224155406948 REF_stress="0.00027820175740543384 0.00027820175740543384 0.00027820175740543384 -3.488998937757916e-05 -3.488998937757916e-05 3.488998937757916e-05" REF_cohesion_energy=-12.8278874467469 pbc="T T T" +Dy -0.13564181 -3.45214511 0.13564181 -0.00000000 -0.00000000 -0.00000000 +Au -1.41578842 -1.41578748 -1.90071581 0.00000489 0.00000489 -0.00000489 +Au -0.31028573 -0.31028479 0.31028573 -0.00000489 -0.00000489 0.00000489 +2 +Lattice="2.032745826 -0.0 2.032745826 2.032745826 -2.032745826 0.0 3.860432175 1.827686349 -1.827686349" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10013.873073998284 REF_stress="-2.8462886071183002e-05 -2.8462886071183002e-05 -2.8462886071183002e-05 2.754472845598355e-05 2.754472845598355e-05 -2.754472845598355e-05" REF_cohesion_energy=-5.787941027983834 pbc="T T T" +Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 3.96296191 -0.10252974 0.10252974 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.03780839 -0.0 2.03780839 2.03780839 0.0 -2.03780839 0.0 4.532577032 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5033.17504865222 REF_stress="-0.00017904073496389307 -8.722497344394792e-05 -0.00017904073496389307 -0.0 0.0 -0.0" REF_cohesion_energy=-5.622893279719392 pbc="T T T" +Na 2.03780781 2.26628888 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000058 0.00000037 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.942308733 -9.25e-07 2.942309196 2.942309196 -2.942308733 -9.25e-07 3.92309479 0.980786519 -0.980785132" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12933.948434698512 REF_stress="-2.8462886071183002e-05 -2.8462886071183002e-05 -2.8462886071183002e-05 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-8.355850115513022 pbc="T T T" +Gd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 4.90385636 -0.98076157 0.98076157 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-2.793686483 -0.0 -2.793686483 2.793686483 -2.793686483 0.0 -3.741198717 -3.741198717 3.741198717" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-26087.067127746683 REF_stress="-0.00033604568716299934 -0.00033604568716299934 -0.00033604568716299934 -2.0199467534387938e-05 -2.0199467534387938e-05 2.0199467534387938e-05" REF_cohesion_energy=-10.316163446583232 pbc="T T T" +Ho -0.23772411 -0.23772411 0.23772411 0.00568317 0.00568317 -0.00568317 +Ho -1.32518009 -4.11886658 1.32518009 -0.00568317 -0.00568317 0.00568317 +Au -2.17829534 -2.17829534 -0.61539114 0.00000000 -0.00000000 0.00000000 +2 +Lattice="1.900356674 0.0 1.900356674 1.900356674 -0.0 -1.900356674 0.0 4.100276943 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.571432545326 REF_stress="-5.7843929757565454e-05 -3.672630460797807e-06 -5.7843929757565454e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.644003548626642 pbc="T T T" +V 1.90035614 2.05013820 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.90035614 4.10027667 1.90035667 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.49151086 -0.0 2.49151086 2.49151086 0.0 -2.49151086 -2.49151086 4.328884579 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9012.139465860555 REF_stress="-4.866235360557094e-05 2.2035782764786838e-05 -4.866235360557094e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-17.37603032775405 pbc="T T T" +Hf 0.00000000 2.88592247 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.01017716 0.00000000 0.00000000 -0.00092174 -0.00000000 +Au 2.49151086 1.43278320 0.00000000 -0.00000000 0.00092174 0.00000000 +2 +Lattice="2.500903631 0.0 2.500903631 2.500903631 -0.0 -2.500903631 0.0 3.536814491 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13543.559591691983 REF_stress="-0.00017444994688789583 -0.0001762862621182947 -0.00017444994688789583 0.0 -0.0 0.0" REF_cohesion_energy=-8.527005168283722 pbc="T T T" +Tb 2.50090292 1.76840725 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.711856906 0.0 -2.711856906 -0.0 -3.835144478 0.0 -3.578103384 1.917572239 6.289960291" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.879899306515 REF_stress="-4.6826038375172033e-05 3.1217358916781356e-05 -4.6826038375172033e-05 0.0 7.804339729195339e-05 -0.0" REF_cohesion_energy=-8.978571102295064 pbc="T T T" +Sr -0.38889739 0.00000000 0.38889739 0.05456215 -0.00000000 -0.05456215 +Sr -2.90045691 0.00000000 2.90045691 -0.05456215 0.00000000 0.05456215 +Au -3.00060560 -1.91757224 0.28874870 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.214452785 -0.0 2.214452785 2.214452785 0.0 -2.214452785 -2.214452785 5.386819346 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.218565001464 REF_stress="-0.00018179520780949143 -0.0003039101706310185 -0.00018179520780949143 -0.0 -0.0 0.0" REF_cohesion_energy=-15.22325273554452 pbc="T T T" +P 2.21445216 3.05698344 0.00000000 0.00000000 0.00580504 0.00000000 +P -0.00000063 2.32983591 0.00000000 -0.00000000 -0.00580504 -0.00000000 +Au -0.00000063 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.105261268 -0.0 -3.105261268 3.105261268 -3.105261268 -0.0 -3.754752788 -3.754752788 3.754752788" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10627.58404774755 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-5.476440908551012 pbc="T T T" +Au -1.66087911 -1.66087911 -1.44438128 0.00000000 0.00000000 -0.00000000 +Au -0.62579192 -0.62579192 0.62579280 -0.00000000 -0.00000000 0.00000000 +Xe -1.46808128 -4.57334254 1.46808216 -0.00000000 0.00000000 0.00000000 +3 +Lattice="2.616124173 -0.0 2.616124173 2.616124173 0.0 -2.616124173 -2.616124173 4.306781774 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.531301878253 REF_stress="-0.00014231443035591501 0.00014598706081671281 -0.00014231443035591501 -0.0 0.0 -0.0" REF_cohesion_energy=-12.059296316452674 pbc="T T T" +Sb 0.00000000 2.87118708 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.01555053 0.00000000 -0.00000000 -0.00385845 -0.00000000 +Au 2.61612417 1.42004186 0.00000000 0.00000000 0.00385845 0.00000000 +3 +Lattice="-1.960859995 -0.0 -1.960859995 0.0 -3.672041528 -0.0 -2.091325035 1.836020764 4.052185029" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.578202997294 REF_stress="0.00012670575089752432 0.00028646517594222896 0.00012670575089752432 -0.0 0.00014047811512551611 0.0" REF_cohesion_energy=-15.149999929293699 pbc="T T T" +Fe -2.04783728 0.00000000 2.04783728 -0.00000000 -0.00000000 0.00000000 +Au -2.05766699 -1.83602076 0.09680700 0.01001213 0.00000000 -0.01001213 +Au -3.99886756 -1.83602076 2.03800757 -0.01001213 -0.00000000 0.01001213 +3 +Lattice="-1.995251953 0.0 -1.995251953 -0.0 -4.32893014 0.0 -2.528016272 2.16446507 4.523268225" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.441458117824 REF_stress="0.00025800228987104596 0.00019924020249828103 0.00025800228987104596 0.0 6.335287544876216e-05 0.0" REF_cohesion_energy=-12.93438694620454 pbc="T T T" +As -0.29470560 0.00000000 0.29470560 -0.00130098 0.00000000 0.00130098 +As -2.05572198 0.00000000 2.05572198 0.00130098 -0.00000000 -0.00130098 +Au -2.17283977 -2.16446507 0.17758782 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.450853106 0.0 2.450853106 2.450853106 -2.450853106 -0.0 3.77843209 1.327578984 -1.327578984" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4189.285959110958 REF_stress="-2.7544728455983548e-06 -2.7544728455983548e-06 -2.7544728455983548e-06 2.1117625149587388e-05 2.1117625149587388e-05 -2.1117625149587388e-05" REF_cohesion_energy=-5.349250787437995 pbc="T T T" +Au 4.34006851 -0.56163597 0.56163597 0.00000000 0.00000000 -0.00000000 +Cl -0.00000064 0.00000109 -0.00000109 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.495372769 0.0 2.495372769 2.495372769 0.0 -2.495372769 0.0 3.528989556 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5706.773610584864 REF_stress="-0.00020015836011348046 -0.00020015836011348046 -0.00020015836011348046 0.0 -0.0 0.0" REF_cohesion_energy=-6.2255313872638 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.49537277 1.76449478 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.68214872 -0.0 -2.68214872 -0.0 -3.79310266 0.0 -2.403285475 1.89655133 5.085434194" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.339587531194 REF_stress="-7.161629398555724e-05 -6.886182113995888e-05 -7.161629398555724e-05 0.0 1.8363152303989035e-06 -0.0" REF_cohesion_energy=-11.46728930759491 pbc="T T T" +Ba -2.49623962 0.00000000 2.49623962 0.00000000 -0.00000000 -0.00000000 +Au -2.38290268 -1.89655133 -0.29924604 -0.00124364 0.00000000 0.00124364 +Au -0.20629108 0.00000000 0.20629108 0.00124364 -0.00000000 -0.00124364 +2 +Lattice="1.97991486 -0.0 1.97991486 1.97991486 -1.97991486 0.0 4.021489172 2.041574312 -2.041574312" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6602.739531188104 REF_stress="0.00026351123556224264 0.00026351123556224264 0.00026351123556224264 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-10.742942046103963 pbc="T T T" +Pt 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 3.99065945 0.03082973 -0.03082973 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.880859734 -0.0 1.880859734 1.880859734 -0.0 -1.880859734 -1.880859734 4.086498299 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3766.940468680959 REF_stress="7.069813637035779e-05 4.866235360557094e-05 7.069813637035779e-05 0.0 -0.0 0.0" REF_cohesion_energy=-8.249911401668669 pbc="T T T" +H 1.88085920 1.05061206 0.00000000 0.00000000 0.00008330 -0.00000000 +H -0.00000053 3.03588624 0.00000000 -0.00000000 -0.00008330 0.00000000 +Au -0.00000053 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.421102823 -0.0 -2.421102823 2.421102823 -2.421102823 0.0 -2.692706367 -2.692706367 2.692706367" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.022575553401 REF_stress="-5.6925772142366004e-05 -5.6925772142366004e-05 -5.6925772142366004e-05 -0.0001028336529023386 -0.0001028336529023386 0.0001028336529023386" REF_cohesion_energy=-15.027263287481219 pbc="T T T" +P -2.63184837 -2.63184837 2.63184837 0.00123567 0.00123567 -0.00123567 +P -1.04896220 -3.47006503 1.04896220 -0.00123567 -0.00123567 0.00123567 +Au -1.70460351 -1.70460351 -0.71649931 0.00000000 -0.00000000 0.00000000 +3 +Lattice="-1.917565692 -0.0 -1.917565692 1.917565692 -1.917565692 -0.0 -5.896989552 -5.896989552 5.896989552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5389.351876551284 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -1.9281309919188485e-05 0.00025708413225584645 0.00025708413225584645 -0.00025708413225584645" REF_cohesion_energy=-3.4178677761838117 pbc="T T T" +Au -2.60485198 -2.60485171 0.68728683 0.00000000 -0.00000000 0.00000000 +Ne -5.74069365 -5.74069338 5.74069419 -0.00208594 -0.00208594 0.00208594 +Ne -3.44843417 -5.36599959 3.44843471 0.00208594 0.00208594 -0.00208594 +3 +Lattice="-2.586251603 0.0 -2.586251603 0.0 -3.657514483 -0.0 -1.897404304 1.828757241 4.483655907" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.17601081433 REF_stress="0.00021852151241746952 8.35523429831501e-05 0.00021852151241746952 -0.0 -0.00011936048997592872 0.0" REF_cohesion_energy=-12.508517475129338 pbc="T T T" +Er -2.12701982 0.00000000 2.12701982 -0.00000000 -0.00000000 0.00000000 +Au -2.34929518 -1.82875724 -0.23695643 0.00114028 0.00000000 -0.00114028 +Au -4.49099607 -1.82875724 1.90474447 -0.00114028 -0.00000000 0.00114028 +2 +Lattice="2.034920351 -0.0 2.034920351 2.034920351 0.0 -2.034920351 -0.0 4.094694893 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5666.871579202781 REF_stress="0.00023229387664546128 0.00011201522905433311 0.00023229387664546128 -0.0 0.0 -0.0" REF_cohesion_energy=-14.34586202958053 pbc="T T T" +Ta 2.03491978 2.04734803 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000058 0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.667238372 0.0 -2.667238372 -0.0 -3.772044683 -0.0 -2.861401708 1.886022341 5.52864008" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698345917842 REF_stress="-1.4690521843191228e-05 -6.427103306396162e-06 -1.4690521843191228e-05 -0.0 8.263418536795066e-06 0.0" REF_cohesion_energy=-8.939218492621876 pbc="T T T" +Rb -2.79667996 0.00000000 2.79667996 -0.00000000 -0.00000000 0.00000000 +Au -2.16060609 -1.88602234 -0.50663228 -0.00029619 -0.00000000 0.00029619 +Au -0.57135213 0.00000000 0.57135213 0.00029619 0.00000000 -0.00029619 +3 +Lattice="-2.308236116 0.0 -2.308236116 -0.0 -3.264343074 0.0 -2.921410793 1.632171537 5.229646909" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.84220299974 REF_stress="0.00015516863696870734 4.6826038375172033e-05 0.00015516863696870734 0.0 -0.0001083425985935353 -0.0" REF_cohesion_energy=-20.528014290439387 pbc="T T T" +Zr -0.05651641 0.00000000 0.05651641 0.00486118 -0.00000000 -0.00486118 +Zr -2.66050347 0.00000000 2.66050347 -0.00486118 0.00000000 0.00486118 +Au -2.51262800 -1.63217154 0.20439188 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.022745365 0.0 2.022745365 2.022745365 -0.0 -2.022745365 -2.022745365 5.889378728 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.1957160095 REF_stress="9.824286482634133e-05 -0.00035991778515818507 9.824286482634133e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.49313033260114 pbc="T T T" +Pd 0.00000000 3.92625315 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.02274537 5.85057417 0.00000000 -0.00000000 -0.02915168 0.00000000 +Au 2.02274537 2.00193214 0.00000000 0.00000000 0.02915168 -0.00000000 +3 +Lattice="1.787947423 0.0 1.787947423 1.787947423 -0.0 -1.787947423 -1.787947423 4.711610502 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4224.978883023541 REF_stress="0.00011844233236072926 -0.00028462886071183003 0.00011844233236072926 -0.0 0.0 0.0" REF_cohesion_energy=-16.920651803980945 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.78794742 2.55132716 0.00000000 -0.00000000 -0.00134006 0.00000000 +C 0.00000000 2.16028335 0.00000000 0.00000000 0.00134006 -0.00000000 +3 +Lattice="-1.949587419 -0.0 -1.949587419 0.0 -4.001199803 -0.0 -2.08765974 2.000599902 4.037247159" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.517050215505 REF_stress="-0.00015516863696870734 -0.00014139627274071558 -0.00015516863696870734 0.0 0.0001028336529023386 -0.0" REF_cohesion_energy=-16.298297270604962 pbc="T T T" +Ir -2.04163554 0.00000000 2.04163554 -0.00000000 -0.00000000 0.00000000 +Au -2.01748736 -2.00059990 0.06789994 0.03221181 0.00000000 -0.03221181 +Au -4.01537115 -2.00059990 2.06578373 -0.03221181 -0.00000000 0.03221181 +3 +Lattice="2.836131551 -0.0 2.836131551 2.836131551 -0.0 -2.836131551 -2.836131551 7.756010875 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.989302172694 REF_stress="0.0016334023974398247 0.0009236665608906485 0.0016334023974398247 0.0 0.0 -0.0" REF_cohesion_energy=-6.336204509993877 pbc="T T T" +K 2.83613075 1.85691851 0.00000000 -0.00000000 -0.01070633 -0.00000000 +K -0.00000080 5.89909236 0.00000000 0.00000000 0.01070633 0.00000000 +Au -0.00000080 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.58298197 0.0 -2.58298197 0.0 -3.652921521 -0.0 -1.890068242 1.826460761 4.473050212" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-20238.20607597692 REF_stress="-6.059840260316382e-05 0.00018454968065508977 -6.059840260316382e-05 0.0 0.0002469843984886525 -0.0" REF_cohesion_energy=-12.401980002719938 pbc="T T T" +Tm -2.12104010 0.00000000 2.12104010 -0.00000000 -0.00000000 0.00000000 +Au -2.34591204 -1.82646076 -0.23706993 -0.00319537 -0.00000000 0.00319537 +Au -4.47915012 -1.82646076 1.89616815 0.00319537 0.00000000 -0.00319537 +3 +Lattice="-1.93129989 -0.0 -1.93129989 -0.0 -3.348226566 0.0 -1.942711862 1.674113283 3.874011752" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.597959702693 REF_stress="-3.397183176237971e-05 0.00011660601713033036 -3.397183176237971e-05 -0.0 0.00028371070309663056 0.0" REF_cohesion_energy=-15.848678204991302 pbc="T T T" +Ni -3.80049800 -1.67411512 1.86919893 -0.00484319 0.00000000 0.00484319 +Ni -2.01242062 -0.00000184 2.01242144 0.00484319 -0.00000000 -0.00484319 +Au -1.93510338 -1.67411512 0.00380431 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.349875598 0.0 2.349875598 2.349875598 0.0 -2.349875598 0.0 3.323226007 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4561.396535147674 REF_stress="0.0001101789138239342 0.0001101789138239342 0.0001101789138239342 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.3711454340736964 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ne 2.34987560 1.66161300 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.012463812 0.0 2.012463812 2.012463812 -0.0 -2.012463812 0.0 3.997381596 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5359.9133298975485 REF_stress="-6.335287544876216e-05 -3.856261983837697e-05 -6.335287544876216e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.783429803848776 pbc="T T T" +Ti 2.01246324 1.99869110 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000057 0.00000030 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.331058807 0.0 -3.331058807 3.331058807 -3.331058807 -0.0 -2.203549599 -2.203549599 2.203549599" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8431.25768644838 REF_stress="8.17160277527512e-05 8.17160277527512e-05 8.17160277527512e-05 5.968024498796436e-05 5.968024498796436e-05 -5.968024498796436e-05" REF_cohesion_energy=-11.631866368119518 pbc="T T T" +Sr -0.35867951 -3.68973738 0.35867951 -0.00000000 0.00000000 0.00000000 +Au -1.47761053 -1.47760959 -1.85344828 -0.00000000 -0.00000000 0.00000000 +Au -0.36725770 -0.36725676 0.36725770 0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.912339222 0.0 -1.912339222 -0.0 -4.639710489 0.0 -4.370679706 2.319855244 6.283018927" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8301.063062896359 REF_stress="3.2135516531980806e-05 0.00012211496282152709 3.2135516531980806e-05 0.0 4.1317092683975326e-05 -0.0" REF_cohesion_energy=-6.9209025306590775 pbc="T T T" +Au -1.84476968 -2.31985553 -0.06756811 0.00025994 -0.00000000 -0.00025994 +Au -0.88701494 -0.00000029 0.88701637 -0.00025994 -0.00000000 0.00025994 +Ne -3.55123216 -0.00000029 3.55123359 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.118492327 0.0 -2.118492327 -0.0 -4.00567236 0.0 -2.068026358 2.00283618 4.186518685" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.218944694678 REF_stress="1.0099733767193969e-05 -0.000180877050194292 1.0099733767193969e-05 0.0 -0.00022586677333906514 0.0" REF_cohesion_energy=-9.464122405977832 pbc="T T T" +Cd -2.08484725 -0.00000101 2.08484925 -0.00000000 0.00000000 0.00000000 +Au -2.10284081 -2.00283719 -0.01564952 -0.00526562 0.00000000 0.00526562 +Au -4.18534602 -2.00283719 2.06685569 0.00526562 -0.00000000 -0.00526562 +3 +Lattice="-2.989539312 0.0 -2.989539312 2.989539312 -2.989539312 0.0 -3.298106044 -3.298106044 3.298106044" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13885.555139813447 REF_stress="-2.4790255610385195e-05 -2.4790255610385195e-05 -2.4790255610385195e-05 8.263418536795066e-06 8.263418536795066e-06 -8.263418536795066e-06" REF_cohesion_energy=-7.193895932547093 pbc="T T T" +Au -2.09588173 -2.09588173 -0.89365673 0.00000000 -0.00000000 -0.00000000 +I -0.19359984 -0.19359984 0.19360069 0.00003908 0.00003908 -0.00003908 +I -1.00862431 -3.99816362 1.00862515 -0.00003908 -0.00003908 0.00003908 +3 +Lattice="-2.560833834 0.0 -2.560833834 0.0 -3.621562003 -0.0 -3.28860861 1.810781002 5.849442445" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.274358771766 REF_stress="4.866235360557094e-05 0.00023596650710625908 4.866235360557094e-05 0.0 0.00018730415350068813 -0.0" REF_cohesion_energy=-9.75341459086576 pbc="T T T" +Ca -0.31602870 0.00000000 0.31602870 -0.01105677 -0.00000000 0.01105677 +Ca -2.72998881 0.00000000 2.72998881 0.01105677 0.00000000 -0.01105677 +Au -2.80342567 -1.81078100 0.24259184 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="2.920723557 -9.18e-07 2.920724016 2.920724016 -2.920723557 -9.18e-07 3.894315357 0.973592259 -0.973590882" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16499.302087532076 REF_stress="-4.958051122077039e-05 -4.958051122077039e-05 -4.958051122077039e-05 -6.427103306396162e-06 -6.427103306396162e-06 6.427103306396162e-06" REF_cohesion_energy=-7.6147622099779255 pbc="T T T" +Tm 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 4.86788146 -0.97356611 0.97356611 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.935005058 -9.22e-07 2.93500552 2.93500552 -2.935005058 -9.22e-07 3.913343497 0.9783389 -0.978337517" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14202.272365812527 REF_stress="0.0002130125667262728 0.0002130125667262728 0.0002130125667262728 -6.427103306396162e-06 -6.427103306396162e-06 6.427103306396162e-06" REF_cohesion_energy=-7.992868504426951 pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Au 4.89167704 -0.97833354 0.97833354 0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.841756567 -0.0 2.841756567 2.841756567 0.0 -2.841756567 0.0 4.018850718 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4403.695820415465 REF_stress="-0.00018363152303989033 -0.00018363152303989033 -0.00018363152303989033 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.053463642345378 pbc="T T T" +Rb 2.84175576 2.00942536 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000080 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="1.958123426 0.0 1.958123426 1.958123426 -1.958123426 -0.0 3.921517704 1.963394278 -1.963394278" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6302.067942455423 REF_stress="-3.488998937757916e-05 -3.488998937757916e-05 -3.488998937757916e-05 7.345260921595614e-06 7.345260921595614e-06 -7.345260921595614e-06" REF_cohesion_energy=-12.642043956023372 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 3.91888228 0.00263543 -0.00263543 -0.00000000 0.00000000 -0.00000000 +2 +Lattice="2.628385247 0.0 2.628385247 2.628385247 -0.0 -2.628385247 0.0 3.717095827 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9884.415975821546 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -1.9281309919188485e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.434463186546054 pbc="T T T" +La 2.62838450 1.85854791 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000074 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.247055738 0.0 2.247055738 2.247055738 -2.247055738 -0.0 3.921803555 1.674747817 -1.674747817" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4183.895958807674 REF_stress="0.00019097678396148596 0.00019097678396148596 0.00019097678396148596 -0.00025892044748624537 -0.00025892044748624537 0.00025892044748624537" REF_cohesion_energy=-6.330760041293615 pbc="T T T" +Mg 4.49411020 -2.24705510 2.24705510 0.00000000 0.00000000 -0.00000000 +Au 4.20795624 -0.28615333 0.28615333 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-1.911860043 -0.0 -1.911860043 0.0 -4.036556731 -0.0 -2.130959866 2.018278365 4.042819909" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10175.66396081945 REF_stress="-0.00017444994688789583 1.1017891382393419e-05 -0.00017444994688789583 -0.0 0.00023045756141506238 0.0" REF_cohesion_energy=-17.508189795247745 pbc="T T T" +Os -2.05792596 0.00000000 2.05792596 -0.00000000 -0.00000000 0.00000000 +Au -2.00955935 -2.01827837 0.09769931 0.01521810 0.00000000 -0.01521810 +Au -4.01815262 -2.01827837 2.10629257 -0.01521810 -0.00000000 0.01521810 +3 +Lattice="-2.640785318 0.0 -2.640785318 2.640785318 -2.640785318 0.0 -2.782430607 -2.782430607 2.782430607" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.811332619512 REF_stress="0.00012486943566712542 0.00012486943566712542 0.00012486943566712542 1.3772364227991774e-05 1.3772364227991774e-05 -1.3772364227991774e-05" REF_cohesion_energy=-11.146647831781593 pbc="T T T" +Au -1.81697457 -1.81697457 -0.82381000 -0.00160231 -0.00160231 0.00160231 +Au -0.13240629 -5.41397692 2.77319235 0.00160231 0.00160231 -0.00160231 +Se -0.97469043 -3.61547575 0.97469117 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.198223378 -0.0 2.198223378 2.198223378 -0.0 -2.198223378 0.0 3.503343961 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7479.949466540547 REF_stress="-0.00013772364227991775 -4.0398935068775876e-05 -0.00013772364227991775 0.0 0.0 -0.0" REF_cohesion_energy=-7.335591710047083 pbc="T T T" +Ga 2.19822276 1.75167198 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000062 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.956276704 -0.0 1.956276704 1.956276704 -0.0 -1.956276704 -1.956276704 6.061039913 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.636042818235 REF_stress="-0.00020107651772867995 2.2953940379986292e-05 -0.00020107651772867995 -0.0 -0.0 0.0" REF_cohesion_energy=-10.810006373924807 pbc="T T T" +Li 0.00000000 4.04069374 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.95627670 5.93572482 0.00000000 0.00000000 0.01070402 -0.00000000 +Au 1.95627670 2.14566266 0.00000000 -0.00000000 -0.01070402 0.00000000 +3 +Lattice="1.938760963 -0.0 1.938760963 1.938760963 -0.0 -1.938760963 -1.938760963 6.312488369 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9669.095783656687 REF_stress="-9.824286482634133e-05 7.896155490715285e-05 -9.824286482634133e-05 0.0 0.0 0.0" REF_cohesion_energy=-17.972541384786382 pbc="T T T" +Tc 0.00000000 4.20832522 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.93876096 6.23621167 0.00000000 -0.00000000 -0.00646787 -0.00000000 +Au 1.93876096 2.18043877 0.00000000 0.00000000 0.00646787 0.00000000 +2 +Lattice="2.135290158 -0.0 2.135290158 2.135290158 -2.135290158 0.0 4.171108095 2.035817937 -2.035817937" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7958.0702488493125 REF_stress="-3.580814699277862e-05 -3.580814699277862e-05 -3.580814699277862e-05 1.3772364227991774e-05 1.3772364227991774e-05 -1.3772364227991774e-05" REF_cohesion_energy=-4.380098930812892 pbc="T T T" +Hg 4.22084414 -0.04973648 0.04973648 0.00000000 0.00000000 -0.00000000 +Au -0.00000007 -0.00000037 0.00000037 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.432242496 -0.0 -2.432242496 0.0 -3.439710325 -0.0 -1.920787998 1.719855163 4.353030494" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12718.712490882897 REF_stress="1.8363152303989035e-06 -3.764446222317752e-05 1.8363152303989035e-06 0.0 -3.9480777453576426e-05 -0.0" REF_cohesion_energy=-24.42325888059895 pbc="T T T" +Nb -4.34886701 -1.71985516 1.91662520 0.00044172 0.00000000 -0.00044172 +Nb -2.09543494 0.00000000 2.09543563 -0.00044172 -0.00000000 0.00044172 +Au -2.26175698 -1.71985516 -0.17048483 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.219010209 -0.0 -2.219010209 2.219010209 -2.219010209 -0.0 -2.872001732 -2.872001732 2.872001732" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8033.4151679895085 REF_stress="-7.161629398555724e-05 -7.161629398555724e-05 -7.161629398555724e-05 -0.00014047811512551611 -0.00014047811512551611 0.00014047811512551611" REF_cohesion_energy=-12.222230948837932 pbc="T T T" +Au -1.78620587 -1.78620587 -0.43280371 0.00211448 0.00211448 -0.00211448 +Au -2.78280157 -2.78280157 2.78280220 -0.00211448 -0.00211448 0.00211448 +O -1.17499862 -3.39400883 1.17499924 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.88306721 -9.06e-07 2.883067663 2.883067663 -2.88306721 -9.06e-07 3.844092507 0.96102575 -0.961024391" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5706.810046627859 REF_stress="-6.151656021836326e-05 -6.151656021836326e-05 -6.151656021836326e-05 0.0 0.0 -0.0" REF_cohesion_energy=-6.2619674302586645 pbc="T T T" +Tl 4.80511287 -0.96102037 0.96102037 -0.00000000 -0.00000000 0.00000000 +Au -0.00000082 0.00000082 -0.00000082 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.521636549 -0.0 -2.521636549 0.0 -3.566124201 -0.0 -1.83580373 1.7830621 4.357440279" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4389.626196428996 REF_stress="-8.722497344394792e-05 8.35523429831501e-05 -8.722497344394792e-05 -0.0 0.000170777316427098 0.0" REF_cohesion_energy=-10.665989278495545 pbc="T T T" +Au -2.29302537 -1.78306210 -0.22861011 -0.00000000 -0.00000000 0.00000000 +S -0.29016634 0.00000000 0.29016741 0.00220241 0.00000000 -0.00220241 +S -1.77424785 0.00000000 1.77424892 -0.00220241 -0.00000000 0.00220241 +3 +Lattice="-2.003379761 -0.0 -2.003379761 2.003379761 -2.003379761 -0.0 -5.969814787 -5.969814787 5.969814787" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.471751862035 REF_stress="0.00019740388726788213 0.00019740388726788213 0.00019740388726788213 -0.00012027864759112817 -0.00012027864759112817 0.00012027864759112817" REF_cohesion_energy=-6.512621363944163 pbc="T T T" +Ar -3.31208381 -5.31546272 3.31208381 0.00000000 -0.00000000 0.00000000 +Au -2.40005885 -2.40005800 0.39667909 0.00399009 0.00399009 -0.00399009 +Au -0.25767375 -2.26105266 -1.74570602 -0.00399009 -0.00399009 0.00399009 +3 +Lattice="-2.563073482 -0.0 -2.563073482 2.563073482 -2.563073482 -0.0 -3.317565871 -3.317565871 3.317565871" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.500641608003 REF_stress="0.0003342093719326004 0.0003342093719326004 0.0003342093719326004 2.1117625149587388e-05 2.1117625149587388e-05 -2.1117625149587388e-05" REF_cohesion_energy=-15.555675255302049 pbc="T T T" +Nd -2.40678276 0.15628963 -2.71936239 -0.00214970 -0.00214970 0.00214970 +Nd -1.51364106 -4.07671562 1.51364287 0.00214970 0.00214970 -0.00214970 +Au -1.96021191 -1.96021300 -0.60285976 -0.00000000 0.00000000 0.00000000 +2 +Lattice="2.670382586 -0.0 2.670382586 2.670382586 -2.670382586 0.0 3.559751314 0.889368728 -0.889368728" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3984.9236754443236 REF_stress="-0.00017353178927269637 -0.00017353178927269637 -0.00017353178927269637 9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-8.611754532463692 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au 4.45025824 -0.89050693 0.89050693 0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.006432958 -0.0 2.006432958 2.006432958 -0.0 -2.006432958 -2.006432958 6.043222084 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.724548341874 REF_stress="-0.00020107651772867995 4.6826038375172033e-05 -0.00020107651772867995 -0.0 -0.0 0.0" REF_cohesion_energy=-14.611188547773054 pbc="T T T" +Pt 0.00000000 4.02881444 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.00643296 6.01395484 0.00000000 -0.00000000 -0.00109683 0.00000000 +Au 2.00643296 2.04367403 0.00000000 0.00000000 0.00109683 -0.00000000 +3 +Lattice="-1.868382559 1e-09 -1.868382817 1.29e-07 -2.642292135 -1.28e-07 -2.822512745 1.321146438 4.69089596" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410788548354 REF_stress="-5.417129929676765e-05 -0.00010007918005674023 -5.417129929676765e-05 -0.0 -4.5907880759972583e-05 0.0" REF_cohesion_energy=-18.216791114453372 pbc="T T T" +Co -4.55808150 -1.32114601 2.68970198 -0.00168253 0.00000334 0.00168716 +Co -2.63727902 0.00000055 2.63728288 0.00162545 -0.00000334 -0.00163008 +Au -2.18642521 -1.32114594 0.31804578 0.00005708 -0.00000000 -0.00005708 +3 +Lattice="-2.057079947 0.0 -2.057079947 0.0 -4.11348154 0.0 -1.942266833 2.05674077 3.99934678" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9405.074583351276 REF_stress="0.00023504834949105964 6.427103306396161e-05 0.00023504834949105964 0.0 -0.0001615957402751035 -0.0" REF_cohesion_energy=-18.432095525975456 pbc="T T T" +Ta -1.98053690 0.00000000 1.98053884 -0.00000000 -0.00000000 0.00000000 +Au -2.02685656 -2.05674077 -0.03022145 0.00818614 0.00000000 -0.00818614 +Au -3.99129719 -2.05674077 1.93421918 -0.00818614 -0.00000000 0.00818614 +2 +Lattice="1.981650094 -0.0 1.981650094 1.981650094 -0.0 -1.981650094 0.0 4.050537154 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6602.628296357082 REF_stress="-9.273391913514463e-05 3.029920130158191e-05 -9.273391913514463e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-10.631707215082315 pbc="T T T" +Pt 1.98164953 2.02526858 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.601770224 0.0 2.601770224 2.601770224 0.0 -2.601770224 -2.601770224 4.461882921 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.346613652011 REF_stress="-0.0001900586263462865 -0.00023504834949105964 -0.0001900586263462865 0.0 -0.0 0.0" REF_cohesion_energy=-15.286508277411485 pbc="T T T" +Y 0.00000000 2.97458763 0.00000000 0.00000000 0.00000000 0.00000000 +Au 2.60177022 4.45979612 0.00000000 0.00000000 -0.01270948 -0.00000000 +Au 2.60177022 1.48937915 0.00000000 -0.00000000 0.01270948 0.00000000 +3 +Lattice="-2.308558343 0.0 -2.308558343 2.308558343 -2.308558343 0.0 -3.446835465 -3.446835465 3.446835465" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.348389114345 REF_stress="-7.253445160075668e-05 -7.253445160075668e-05 -7.253445160075668e-05 0.00016618652835110077 0.00016618652835110077 -0.00016618652835110077" REF_cohesion_energy=-9.294910138724845 pbc="T T T" +Au -1.91173254 -1.91173254 -0.39682483 0.03635386 0.03635386 -0.03635386 +Au -0.00673028 -0.00673028 0.00673126 -0.03635386 -0.03635386 0.03635386 +Cl -1.52836997 -3.83692831 1.52837095 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.591434249 0.0 -2.591434249 -0.0 -3.664844316 0.0 -2.083143471 1.832422158 4.67457772" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.207809291467 REF_stress="0.00013588732704951885 0.0001597594250447046 0.00013588732704951885 -0.0 2.4790255610385195e-05 0.0" REF_cohesion_energy=-8.579876514977514 pbc="T T T" +Au -2.12653959 -1.83242216 -0.46489393 0.00108681 -0.00000000 -0.00108681 +Au -0.29546305 0.00000000 0.29546378 -0.00108681 0.00000000 0.00108681 +Br -2.25257305 0.00000000 2.25257379 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="1.917439363 -0.0 1.917439363 1.917439363 0.0 -1.917439363 -0.0 3.661228226 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8184.865536693333 REF_stress="4.6826038375172033e-05 5.7843929757565454e-05 4.6826038375172033e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.554104277432998 pbc="T T T" +Fe 1.91743882 1.83061464 0.00000000 0.00000000 0.00000000 0.00000000 +Au 3.83487818 0.00000052 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-3.267773775 -0.0 -3.267773775 3.267773775 -3.267773775 -0.0 -2.973875668 -2.973875668 2.973875668" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.122967612235 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-9.05189757075459 pbc="T T T" +Cs -0.89332461 -4.16109746 0.89332461 0.00000000 -0.00000000 -0.00000000 +Au -1.58490231 -1.58490139 -1.68287146 -0.00000103 -0.00000103 0.00000103 +Au -0.49564501 -0.49564409 0.49564501 0.00000103 0.00000103 -0.00000103 +3 +Lattice="-2.618033714 0.0 -2.618033714 -0.0 -3.70246036 0.0 -1.678118371 1.85123018 4.296152086" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.628563970226 REF_stress="-0.0002681020236382399 -0.00020015836011348046 -0.0002681020236382399 -0.0 6.794366352475943e-05 0.0" REF_cohesion_energy=-12.240539544025523 pbc="T T T" +Sn -1.99142298 0.00000000 1.99142298 -0.00000000 0.00000000 0.00000000 +Au -2.29604540 -1.85123018 -0.32198831 -0.00118014 0.00000000 0.00118014 +Au -0.00868220 0.00000000 0.00868220 0.00118014 -0.00000000 -0.00118014 +3 +Lattice="2.33548742 -0.0 2.33548742 2.33548742 -0.0 -2.33548742 -2.33548742 5.725365282 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.522844285632 REF_stress="-1.0099733767193969e-05 2.7544728455983548e-06 -1.0099733767193969e-05 0.0 0.0 0.0" REF_cohesion_energy=-15.017138814932878 pbc="T T T" +Sc 2.33548676 1.70239174 0.00000000 -0.00000000 -0.00040083 0.00000000 +Sc -0.00000066 4.02297354 0.00000000 0.00000000 0.00040083 -0.00000000 +Au -0.00000066 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.93976119 0.0 1.93976119 1.93976119 0.0 -1.93976119 -1.93976119 5.821272083 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8867.282573021272 REF_stress="0.00026351123556224264 3.856261983837697e-05 0.00026351123556224264 -0.0 -0.0 0.0" REF_cohesion_energy=-22.547546674572004 pbc="T T T" +Ru 1.93976064 2.09415984 0.00000000 0.00000000 -0.00578010 0.00000000 +Ru -0.00000055 3.72711224 0.00000000 -0.00000000 0.00578010 -0.00000000 +Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.316386348 -0.0 -2.316386348 2.316386348 -2.316386348 -0.0 -2.60362552 -2.60362552 2.60362552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7718.529001180906 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 -2.2035782764786838e-05 -9.824286482634133e-05 -9.824286482634133e-05 9.824286482634133e-05" REF_cohesion_energy=-13.324729592975928 pbc="T T T" +Au -1.77510463 -1.77510463 -0.54128107 -0.01178722 -0.01178722 0.01178722 +Au -2.46852549 -2.46852549 2.46852614 0.01178722 0.01178722 -0.01178722 +C -0.96362188 -3.28000823 0.96362254 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.113129655 -0.0 2.113129655 2.113129655 -0.0 -2.113129655 -2.113129655 5.560813397 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6981.266396299376 REF_stress="0.0002653475507926415 0.00026259307794704317 0.0002653475507926415 -0.0 -0.0 0.0" REF_cohesion_energy=-19.1233667640754 pbc="T T T" +Ti 2.11312906 1.86996625 0.00000000 -0.00000000 -0.00628300 -0.00000000 +Ti -0.00000060 3.69084715 0.00000000 0.00000000 0.00628300 0.00000000 +Au -0.00000060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.618204343 -0.0 2.618204343 2.618204343 -0.0 -2.618204343 -2.618204343 4.224777981 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.628572541811 REF_stress="-0.00011752417474552982 -0.00021760335480227008 -0.00011752417474552982 -0.0 0.0 0.0" REF_cohesion_energy=-12.240548115611091 pbc="T T T" +Sn 0.00000000 2.81651828 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.01189439 0.00000000 0.00000000 0.00228725 0.00000000 +Au 2.61820434 1.39636418 0.00000000 -0.00000000 -0.00228725 -0.00000000 +2 +Lattice="1.965875247 0.0 1.965875247 1.965875247 -0.0 -1.965875247 -0.0 3.939687221 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6438.1448296327835 REF_stress="-2.66265708407841e-05 2.9381043686382456e-05 -2.66265708407841e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-14.105829260683095 pbc="T T T" +Os 1.96587469 1.96984333 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000056 -0.00000028 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="2.017808071 0.0 2.017808071 2.017808071 -0.0 -2.017808071 -0.0 2.853611624 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4008.216377035589 REF_stress="-4.498972314477313e-05 -4.498972314477313e-05 -4.498972314477313e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.53735219030932 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 2.01780807 1.42680581 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="1.99524832 0.0 1.99524832 1.99524832 -0.0 -1.99524832 -0.0 3.859688496 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6208.72885408969 REF_stress="0.00019740388726788213 -0.001180750693146495 0.00019740388726788213 -0.0 0.0 -0.0" REF_cohesion_energy=-12.626871796889645 pbc="T T T" +Ir 1.99524776 1.92984481 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000056 0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.104824462 -0.0 -2.104824462 2.104824462 -2.104824462 -0.0 -5.640966592 -5.640966592 5.640966592" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7980.068126807914 REF_stress="0.0002019946753438794 0.0002019946753438794 0.0002019946753438794 -5.32531416815682e-05 -5.32531416815682e-05 5.32531416815682e-05" REF_cohesion_energy=-5.918058537244178 pbc="T T T" +Au -2.30911218 -2.30911218 0.20428831 0.00200495 0.00200495 -0.00200495 +Au -0.27281825 -0.27281825 0.27281884 -0.00200495 -0.00200495 0.00200495 +Kr -3.05903628 -5.16386074 3.05903687 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="1.909822491 0.0 1.909822491 1.909822491 -1.909822491 -0.0 3.800764734 1.890942243 -1.890942243" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6608.791630175962 REF_stress="8.35523429831501e-05 8.35523429831501e-05 8.35523429831501e-05 2.570841322558465e-05 2.570841322558465e-05 -2.570841322558465e-05" REF_cohesion_energy=-12.10117978836297 pbc="T T T" +Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 3.81020486 -0.00944012 0.00944012 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.662934193 -0.0 -2.662934193 0.0 -3.765958042 -0.0 -2.113425719 1.882979021 4.776359912" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.969806228069 REF_stress="0.00010375181051753804 0.00012395127805192599 0.00010375181051753804 -0.0 2.0199467534387938e-05 0.0" REF_cohesion_energy=-6.982266135169084 pbc="T T T" +Na -0.09531084 0.00000000 0.09531084 -0.03423732 -0.00000000 0.03423732 +Na -2.20128385 0.00000000 2.20128385 0.03423732 0.00000000 -0.03423732 +Au -2.47976444 -1.88297902 -0.18316975 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.695118362 0.0 -2.695118362 2.695118362 -2.695118362 -0.0 -3.694049709 -3.694049709 3.694049709" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.400773466055 REF_stress="4.866235360557094e-05 4.866235360557094e-05 4.866235360557094e-05 -3.672630460797807e-05 -3.672630460797807e-05 3.672630460797807e-05" REF_cohesion_energy=-11.771380829955888 pbc="T T T" +Pb -2.28258665 -2.28258665 -0.41253095 0.01536028 0.01536028 -0.01536028 +Pb -3.54118475 -6.23630312 0.84606715 -0.01536028 -0.01536028 0.01536028 +Au -1.56432652 -4.25944488 1.56432728 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.6323758 -0.0 -2.6323758 2.6323758 -2.6323758 -0.0 -2.740002854 -2.740002854 2.740002854" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4232.152188987643 REF_stress="0.00015241416412310898 0.00015241416412310898 0.00015241416412310898 1.2854206612792324e-05 1.2854206612792324e-05 -1.2854206612792324e-05" REF_cohesion_energy=-13.64511781602323 pbc="T T T" +As -2.74355720 -2.74355720 2.74355720 -0.00074742 -0.00074742 0.00074742 +As -0.94565415 -3.57802996 0.94565415 0.00074742 0.00074742 -0.00074742 +Au -1.79079215 -1.79079215 -0.84158365 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.981142203 -0.0 -1.981142203 1.981142203 -1.981142203 -0.0 -4.028431083 -4.028431083 4.028431083" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9669.13878485421 REF_stress="-1.744499468878958e-05 -1.744499468878958e-05 -1.744499468878958e-05 0.0002056673058046772 0.0002056673058046772 -0.0002056673058046772" REF_cohesion_energy=-18.015542582310445 pbc="T T T" +Tc -2.02523952 -4.00638117 2.02523952 0.00000000 -0.00000000 0.00000000 +Au -2.03936959 -2.03936903 0.05822739 -0.00381012 -0.00381012 0.00381012 +Au -3.99225166 -3.99225110 3.99225166 0.00381012 0.00381012 -0.00381012 +3 +Lattice="-1.937285584 0.0 -1.937285584 1.937285584 -1.937285584 0.0 -5.933600119 -5.933600119 5.933600119" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8301.27418105751 REF_stress="-1.744499468878958e-05 -1.744499468878958e-05 -1.744499468878958e-05 3.580814699277862e-05 3.580814699277862e-05 -3.580814699277862e-05" REF_cohesion_energy=-7.132020691809885 pbc="T T T" +Au -2.39389522 -2.39389522 0.45661046 -0.00014681 -0.00014681 0.00014681 +Au 1.70755365 -2.16701752 0.22973276 0.00014681 0.00014681 -0.00014681 +Ne -3.30997085 -5.24725643 3.30997167 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.698649683 0.0 -2.698649683 2.698649683 -2.698649683 -0.0 -3.851879286 -3.851879286 3.851879286" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.024072268323 REF_stress="-2.1117625149587388e-05 -2.1117625149587388e-05 -2.1117625149587388e-05 0.0002607567627166443 0.0002607567627166443 -0.0002607567627166443" REF_cohesion_energy=-10.58184830422033 pbc="T T T" +Dy -0.20406252 -0.20406252 0.20406252 0.00044789 0.00044789 -0.00044789 +Dy -1.46430623 -4.16295592 1.46430623 -0.00044789 -0.00044789 0.00044789 +Au -2.18350922 -2.18350922 -0.51514046 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.594828962 -0.0 -2.594828962 0.0 -3.669672617 -0.0 -1.904202078 1.834836308 4.49903104" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.178780152237 REF_stress="7.345260921595614e-05 2.4790255610385195e-05 7.345260921595614e-05 -0.0 -4.2235250299174776e-05 0.0" REF_cohesion_energy=-12.782512192035938 pbc="T T T" +Dy -2.13441191 0.00000000 2.13441191 -0.00000000 -0.00000000 0.00000000 +Au -2.35520121 -1.83483631 -0.23962775 0.00478379 0.00000000 -0.00478379 +Au -4.50845157 -1.83483631 1.91362261 -0.00478379 -0.00000000 0.00478379 +3 +Lattice="1.965914127 -0.0 1.965914127 1.965914127 0.0 -1.965914127 -1.965914127 5.828671242 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9140.427533734191 REF_stress="0.0001762862621182947 0.00016802284358149967 0.0001762862621182947 -0.0 -0.0 -0.0" REF_cohesion_energy=-26.46630364209159 pbc="T T T" +Os 1.96591357 2.09696755 0.00000000 -0.00000000 -0.00746803 -0.00000000 +Os -0.00000056 3.73170370 0.00000000 0.00000000 0.00746803 0.00000000 +Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.852313065 0.0 -1.852313065 1.852313065 -1.852313065 -0.0 -3.669354225 -3.669354225 3.669354225" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12632.679994057205 REF_stress="-4.2235250299174776e-05 -4.2235250299174776e-05 -4.2235250299174776e-05 0.0003094191163222152 0.0003094191163222152 -0.0003094191163222152" REF_cohesion_energy=-20.17389987750721 pbc="T T T" +Fe -5.41148619 -3.55917365 1.70686111 -0.02635406 -0.02635406 0.02635406 +Fe -1.93897813 -3.79129172 1.93897918 0.02635406 0.02635406 -0.02635406 +Au -1.84055505 -1.84055557 -0.01175697 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.021662571 -0.0 -2.021662571 2.021662571 -2.021662571 -0.0 -5.994559509 -5.994559509 5.994559509" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4839.048259270272 REF_stress="-0.0002699383388686388 -0.0002699383388686388 -0.0002699383388686388 -0.0002699383388686388 -0.0002699383388686388 0.0002699383388686388" REF_cohesion_energy=-6.1427056735919905 pbc="T T T" +Au -2.67207384 -2.67207384 0.65041184 -0.00000000 0.00000000 0.00000000 +Br 1.95029777 -2.09302737 0.07136537 -0.00932565 -0.00932565 0.00932565 +Br -3.25112030 -5.27278287 3.25112087 0.00932565 0.00932565 -0.00932565 +2 +Lattice="2.200738581 0.0 2.200738581 2.200738581 0.0 -2.200738581 0.0 3.302912996 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4262.637205191266 REF_stress="-0.0002965649097094229 0.0002965649097094229 -0.0002965649097094229 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.485519030806245 pbc="T T T" +Al 2.20073796 1.65145650 0.00000000 0.00000000 0.00000000 0.00000000 +Au -0.00000062 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.954799707 0.0 -1.954799707 0.0 -4.440836636 -0.0 -2.137943783 2.220418318 4.09274349" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.34211527027 REF_stress="6.059840260316382e-05 5.417129929676765e-05 6.059840260316382e-05 -0.0 8.997944628954627e-05 0.0" REF_cohesion_energy=-9.673189245670073 pbc="T T T" +Na -2.07689502 0.00000000 2.07689687 0.00000000 0.00000000 -0.00000000 +Au -1.99104906 -2.22041832 0.03625119 0.00404357 0.00000000 -0.00404357 +Au -0.02479721 0.00000000 0.02479905 -0.00404357 -0.00000000 0.00404357 +2 +Lattice="3.068552647 -9.64e-07 3.068553129 3.068553129 -3.068552647 -9.64e-07 4.091384922 1.022832758 -1.022831311" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9884.19417433503 REF_stress="5.049866883596985e-05 5.049866883596985e-05 5.049866883596985e-05 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-10.212661700030367 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 5.11424535 -1.02286043 1.02286043 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.256536749 0.0 -2.256536749 -0.0 -3.191226535 0.0 -3.365983729 1.595613268 5.622520478" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4640.638066225058 REF_stress="-0.0001597594250447046 -0.00011385154428473201 -0.0001597594250447046 -0.0 4.5907880759972583e-05 0.0" REF_cohesion_energy=-6.881420230117328 pbc="T T T" +Au -2.62635156 -1.59561327 0.36981651 -0.00000000 0.00000000 0.00000000 +Cl -0.35987454 0.00000000 0.35987624 0.00279325 -0.00000000 -0.00279325 +Cl -2.63629183 0.00000000 2.63629353 -0.00279325 0.00000000 0.00279325 +3 +Lattice="2.648692697 -0.0 2.648692697 2.648692697 -0.0 -2.648692697 -2.648692697 4.597901516 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13944.898131333148 REF_stress="-0.00022678493095426458 -0.00022678493095426458 -0.00022678493095426458 -0.0 -0.0 -0.0" REF_cohesion_energy=7.21771253955194 pbc="T T T" +Ce 0.00000000 3.06526843 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 0.00000000 0.01917214 0.00000000 0.00000000 0.00090991 -0.00000000 +Au 2.64869270 1.51346321 0.00000000 -0.00000000 -0.00090991 0.00000000 +2 +Lattice="1.969462342 0.0 1.969462342 1.969462342 -1.969462342 -0.0 4.050237787 2.080775445 -2.080775445" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5603.4013384509235 REF_stress="-0.0001101789138239342 -0.0001101789138239342 -0.0001101789138239342 -5.32531416815682e-05 -5.32531416815682e-05 5.32531416815682e-05" REF_cohesion_energy=-14.774505749923264 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au 3.99458124 0.05565655 -0.05565655 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="-2.579359666 -0.0 -2.579359666 0.0 -3.647774258 -0.0 -1.884130699 1.823887129 4.463490366" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.3091085294 REF_stress="-0.0003204370077046086 -2.2035782764786838e-05 -0.0003204370077046086 0.0 0.0002993193825550213 -0.0" REF_cohesion_energy=-12.154233163197205 pbc="T T T" +Yb -2.11587283 0.00000000 2.11587283 -0.00000000 -0.00000000 0.00000000 +Au -2.34493598 -1.82388713 -0.23442368 0.00791668 0.00000000 -0.00791668 +Au -4.46616934 -1.82388713 1.88680968 -0.00791668 -0.00000000 0.00791668 diff --git a/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible_100.xyz b/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible_100.xyz new file mode 100644 index 0000000000..66bdb72299 --- /dev/null +++ b/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible_100.xyz @@ -0,0 +1,476 @@ +2 +Lattice="-1.400545955 1.400545955 -1.980671676 1.400546388 -1.400546388 -1.980671063 -2.823160586 -2.823160586 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.088604233521 REF_stress="6.151656021836326e-05 6.151656021836326e-05 2.1117625149587388e-05 -0.0 0.0 3.9480777453576426e-05" REF_cohesion_energy=-8.50278920872097 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.41158008 -1.41158051 -1.98067137 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.508088888 -0.0 -0.0 -0.0 3.508088888 -0.0 -1.754044444 -1.754044444 6.186502042" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.564677314964 REF_stress="-0.0009273391913514462 -0.0009273391913514462 0.00046642406852132143 0.0 0.0 0.0" REF_cohesion_energy=-12.043686200664524 pbc="T T T" +Bi 0.00000000 0.00000000 0.25866983 -0.00000000 -0.00000000 -0.04044577 +Bi 0.00000000 0.00000000 3.86566512 0.00000000 0.00000000 0.04044577 +Au 1.75404444 1.75404444 2.06216748 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="2.948627215 -2.948627215 2.948627215 2.772193717 2.772193717 0.0 -2.772193717 0.0 2.772193717" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.069394066632 REF_stress="0.00020383099057427826 0.00020383099057427826 0.00020383099057427826 -5.2334984066368754e-05 5.2334984066368754e-05 -5.2334984066368754e-05" REF_cohesion_energy=-4.805864881731395 pbc="T T T" +Hg 0.04385892 -0.04385892 0.04385892 -0.00848490 0.00848490 -0.00848490 +Hg 0.99782901 -0.99782901 3.77002272 0.00848490 -0.00848490 0.00848490 +Au 1.90694082 0.86525290 1.90694082 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.981534389 1.981534389 -1.398758262 1.981534389 -1.981534389 -1.398758262 -3.410003999 -3.410003999 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.574182538087 REF_stress="-8.263418536795065e-05 -8.263418536795065e-05 3.2135516531980806e-05 -0.0 0.0 1.3772364227991774e-05" REF_cohesion_energy=-7.02626840245739 pbc="T T T" +Au -1.70500262 -1.70500262 -1.39875764 0.00000000 0.00000000 0.00000000 +Se -0.00000062 -0.00000062 0.00000062 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.676833813 1.676833813 -2.371400107 1.676833294 -1.676833294 -2.371400841 -2.371399132 -2.371399132 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675502942869 REF_stress="0.0003544088394669884 0.0003544088394669884 0.0003544088394669884 0.0 -0.0 -0.0" REF_cohesion_energy=-10.364264881468443 pbc="T T T" +Sc 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Au -1.18569983 -1.18569931 -2.37140047 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.771150531 1.771150531 -2.504235872 1.771149983 -1.771149983 -2.504236647 -3.53357772 -3.533578268 2.504236259" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17384.26760797273 REF_stress="-0.00032227332293500755 -0.00032227332293500755 -0.00026718386602304044 -0.0 0.0 1.1936048997592873e-05" REF_cohesion_energy=-15.714478795831383 pbc="T T T" +Pr -1.03621011 -1.03620957 -2.50423555 0.00487584 0.00487584 -0.00000000 +Pr -3.67522693 -3.67522638 -2.50423555 -0.00487584 -0.00487584 0.00000000 +Au -2.35571825 -2.35571825 0.00000071 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.08662667 2.08662667 -1.651669784 2.08662667 -2.08662667 -1.651669784 -4.490080859 -4.490080859 1.651669784" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.404967740583 REF_stress="0.00011201522905433311 0.00011201522905433311 6.059840260316382e-05 0.0 -0.0 -5.14168264511693e-05" REF_cohesion_energy=-8.777034964093218 pbc="T T T" +Au -2.97119439 -2.97119439 0.00000000 -0.00418216 -0.00418216 0.00000000 +Au -1.51888647 -1.51888647 -1.65166978 0.00418216 0.00418216 -0.00000000 +Br 0.00000000 0.00000000 -3.30333957 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.631825262 -0.0 -0.0 -0.0 2.631825262 -0.0 -1.315912631 -1.315912631 10.193870165" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5388.990005962947 REF_stress="-0.0003020738554006196 -0.0003020738554006196 -0.00011109707143913366 0.0 0.0 0.0" REF_cohesion_energy=-3.0559971878474244 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ne 0.00000000 0.00000000 6.51835238 0.00000000 0.00000000 0.00177586 +Ne 1.31591263 1.31591263 3.67551778 -0.00000000 -0.00000000 -0.00177586 +3 +Lattice="-1.414507471 1.414507471 -2.009679444 1.414507031 -1.414507031 -2.009680063 -4.6246324 -4.62463284 2.009679753" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740601621338 REF_stress="8.630681582874845e-05 8.630681582874845e-05 -0.00018914046873108706 0.0 -0.0 -8.5388658213549e-05" REF_cohesion_energy=-12.311910057377645 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -3.07460066 -3.07460066 0.00000000 0.00110146 0.00110146 -0.00000000 +Au -1.55003218 -1.55003174 -2.00967975 -0.00110146 -0.00110146 -0.00000000 +3 +Lattice="2.742880597 0.0 0.0 -0.0 2.742880597 0.0 -1.371440299 -1.371440299 6.318625358" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.091231519882 REF_stress="-0.0001726136316574969 -0.0001726136316574969 -0.0002075036210350761 0.0 0.0 -0.0" REF_cohesion_energy=-17.935460495680672 pbc="T T T" +Os 1.37144030 1.37144030 2.10620827 0.00000000 0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.06850941 0.00000000 0.00000000 -0.00551167 +Au 0.00000000 0.00000000 4.14390714 -0.00000000 -0.00000000 0.00551167 +2 +Lattice="-1.39544386 1.39544386 -1.973395002 1.395444292 -1.395444292 -1.973394391 -2.572325757 -2.572325757 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.084108827186 REF_stress="-0.00011752417474552982 -0.00011752417474552982 -0.00014139627274071558 -0.0 0.0 2.2953940379986292e-05" REF_cohesion_energy=-8.461308114886378 pbc="T T T" +Cu -3.96777081 -1.17688309 -1.97339444 0.00000000 -0.00000000 -0.00000000 +Au -1.28616386 -1.28616429 -1.97339414 -0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.396714105 2.396714105 -1.549723055 2.396714105 -2.396714105 -1.549723055 -2.753650717 -2.753650717 1.549723055" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3909.0263736471857 REF_stress="-3.1217358916781356e-05 -3.1217358916781356e-05 0.0002607567627166443 0.0 0.0 -0.00010742444097833584" REF_cohesion_energy=-15.898412559005465 pbc="T T T" +B -0.62442648 -0.62442648 -1.54972305 -0.00420787 -0.00420787 0.00000000 +B -0.29345560 -0.29345560 0.00000000 0.00420787 0.00420787 -0.00000000 +Au -1.83576640 -1.83576640 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="4.213917086 -4.213917086 4.213917086 1.803492677 1.803492677 -0.0 -1.803492677 -0.0 1.803492677" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4230.184723755784 REF_stress="6.427103306396162e-06 6.427103306396162e-06 6.427103306396162e-06 -8.263418536795066e-06 8.263418536795066e-06 -8.263418536795066e-06" REF_cohesion_energy=-22.12649253622385 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +C 1.50579097 -1.50579097 3.30928364 0.00011056 -0.00011056 0.00011056 +C 2.70812612 -0.90463344 2.70812612 -0.00011056 0.00011056 -0.00011056 +3 +Lattice="2.973303571 -2.973303571 2.973303571 3.267706303 3.267706303 0.0 -3.267706303 -0.0 3.267706303" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.122967748292 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -1.5608679458390678e-05 -1.8363152303989035e-06 1.8363152303989035e-06 -1.8363152303989035e-06" REF_cohesion_energy=-9.05189770681136 pbc="T T T" +Cs 2.08033714 1.18736916 2.08033714 0.00000000 0.00000000 0.00000000 +Au 2.47774289 -2.47774289 2.47774289 0.00003162 -0.00003162 0.00003162 +Au 1.38852866 -1.38852866 4.65623496 -0.00003162 0.00003162 -0.00003162 +3 +Lattice="2.87547466 0.0 -0.0 0.0 2.87547466 -0.0 -1.43773733 -1.43773733 4.877103388" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.113025628427 REF_stress="0.00012578759328232489 0.00012578759328232489 0.00023688466472145852 0.0 0.0 0.0" REF_cohesion_energy=-12.317230131046927 pbc="T T T" +Au 0.00000000 0.00000000 0.20144225 0.00000000 0.00000000 0.00329924 +Au 0.00000000 0.00000000 3.04996059 -0.00000000 -0.00000000 -0.00329924 +N 1.43773733 1.43773733 1.62570142 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.381437415 0.0 0.0 0.0 3.381437415 0.0 0.0 0.0 3.381437415" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.784707977331 REF_stress="3.305367414718026e-05 3.305367414718026e-05 3.305367414718026e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.569228296631081 pbc="T T T" +Zr 1.69071871 1.69071871 1.69071871 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="4.153574898 -0.0 -0.0 0.0 4.153574898 -0.0 -2.076787449 -2.076787449 8.256367093" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226914255837 REF_stress="6.794366352475943e-05 6.794366352475943e-05 0.00014690521843191228 0.0 0.0 0.0" REF_cohesion_energy=-6.058971361697331 pbc="T T T" +Rb 0.00000000 0.00000000 6.33550869 -0.00000000 -0.00000000 -0.00720423 +Rb 2.07678745 2.07678745 1.92085840 0.00000000 0.00000000 0.00720423 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.393672175 1.393672175 -1.972912733 1.393671743 -1.393671743 -1.972913343 -4.256641731 -4.256642162 1.972913038" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.394310602522 REF_stress="3.1217358916781356e-05 3.1217358916781356e-05 1.652683707359013e-05 0.0 -0.0 -1.652683707359013e-05" REF_cohesion_energy=-17.517902970621435 pbc="T T T" +Pt -1.39051010 -1.39050967 -1.97291248 0.00400012 0.00400012 -0.00000000 +Pt -0.02837133 -0.02837133 0.00000056 -0.00400012 -0.00400012 -0.00000000 +Au -2.83776158 -2.83776158 0.00000056 0.00000000 -0.00000000 0.00000000 +3 +Lattice="1.525484773 -1.525484773 1.525484773 3.234405675 3.234405675 -0.0 -3.234405675 -0.0 3.234405675" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10039.429163532492 REF_stress="-0.00019464941442228376 -0.00019464941442228376 -0.00019464941442228376 -0.00015608679458390678 0.00015608679458390678 -0.00015608679458390678" REF_cohesion_energy=-15.8864943809931 pbc="T T T" +Ru 1.58662996 1.64777462 1.58662996 0.00000000 0.00000000 0.00000000 +Au 1.40874600 1.82565858 4.64315168 -0.00004834 0.00004834 -0.00004834 +Au 0.05559302 -0.05559411 3.28999869 0.00004834 -0.00004834 0.00004834 +3 +Lattice="2.642182334 -0.0 -0.0 -0.0 2.642182334 0.0 -1.321091167 -1.321091167 5.312702668" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410785010874 REF_stress="-0.0002791199150206333 -0.0002791199150206333 -0.00015149600650790954 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.21678757697373 pbc="T T T" +Co 0.00000000 0.00000000 3.35394350 -0.00000000 -0.00000000 0.00300819 +Co 1.32109117 1.32109117 1.95875917 0.00000000 0.00000000 -0.00300819 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.772530417 1.772530417 -1.349786244 1.772530417 -1.772530417 -1.349786244 -3.427363525 -3.427363525 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3891.7882068708054 REF_stress="0.00025708413225584645 0.00025708413225584645 -0.00017904073496389307 0.0 -0.0 -0.0002644293931774421" REF_cohesion_energy=-9.014492336755211 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.71368176 -1.71368176 -1.34978624 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.531383758 -1.531383758 1.531383758 3.37748714 3.37748714 -0.0 -3.37748714 0.0 3.37748714" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7594.82072513234 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 -4.6826038375172033e-05 4.6826038375172033e-05 -4.6826038375172033e-05" REF_cohesion_energy=-23.886061438040088 pbc="T T T" +Ta -0.02886252 0.02886252 3.34862382 -0.00098190 0.00098190 -0.00098190 +Ta 1.56024681 1.81724033 1.56024602 0.00098190 -0.00098190 0.00098190 +Au 0.00000027 -0.00000027 -0.00000053 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.301894148 0.0 0.0 -0.0 3.301894148 -0.0 -1.650947074 -1.650947074 4.109383306" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.684549300955 REF_stress="0.0002451480832582536 0.0002451480832582536 9.640654959594242e-05 0.0 0.0 -0.0" REF_cohesion_energy=-7.631054012455934 pbc="T T T" +Zn 0.00000000 0.00000000 2.72165649 -0.00000000 0.00000000 0.00135549 +Zn 1.65094707 1.65094707 1.38772682 0.00000000 -0.00000000 -0.00135549 +Au 0.00000000 3.30189415 0.00000000 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-2.197198806 2.197198806 -1.404699097 2.197198806 -2.197198806 -1.404699097 -2.377651596 -2.377651596 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.60590738672 REF_stress="0.00024973887133425085 0.00024973887133425085 -2.2953940379986292e-05 0.0 -0.0 -0.00014323258797111448" REF_cohesion_energy=-8.983541516579862 pbc="T T T" +B -2.19719812 2.19719812 -1.40470010 0.00000000 0.00000000 0.00000000 +Au -1.18882511 -1.18882648 -1.40470010 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.827627061 -1.827627061 1.827627061 3.35106492 3.35106492 -0.0 -3.35106492 0.0 3.35106492" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.39441503897 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 2.2953940379986292e-05 -2.2953940379986292e-05 2.2953940379986292e-05" REF_cohesion_energy=-14.942694472369112 pbc="T T T" +Pr 1.72623075 1.62483381 1.72623075 -0.00000000 -0.00000000 -0.00000000 +Au 1.52302285 -1.52302321 1.52302285 -0.00000077 0.00000077 -0.00000077 +Au 0.40600079 -0.40600115 3.75706571 0.00000077 -0.00000077 0.00000077 +2 +Lattice="-1.75436255 1.75436255 -2.481019294 1.754362007 -1.754362007 -2.481020062 -2.481192768 -2.481192768 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.769413982685 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -0.0 -0.0 0.0 -8.263418536795066e-06" REF_cohesion_energy=-7.731309268583573 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -1.24059666 -1.24059611 -2.48101968 0.00000000 -0.00000000 0.00000000 +2 +Lattice="3.137442371 -0.0 -0.0 -0.0 3.137442371 -0.0 -0.0 -0.0 3.137442371" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5930.719257547388 REF_stress="0.00027269281171423716 0.00027269281171423716 0.00027269281171423716 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.712785927588811 pbc="T T T" +Tc 1.56872119 1.56872119 1.56872119 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.756661736 1.756661736 -1.431277854 1.756661736 -1.756661736 -1.431277854 -5.230229094 -5.230229094 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4310.6165989969095 REF_stress="0.0002745291269446361 0.0002745291269446361 -2.7544728455983548e-06 -0.0 0.0 -0.0002855470183270295" REF_cohesion_energy=-2.7742391509191293 pbc="T T T" +Ar -5.23023011 -5.23023011 -2.86255428 0.00000000 0.00000000 0.00000000 +Au -2.61511557 -2.61511557 -1.43127642 0.00000000 0.00000000 -0.00000000 +2 +Lattice="-1.678847591 1.678847591 -2.374248389 1.678847072 -1.678847072 -2.374249124 -2.374248691 -2.374248691 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5273.1615953792125 REF_stress="-5.14168264511693e-05 -5.14168264511693e-05 -5.14168264511693e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-12.514930498512513 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.18712461 -1.18712409 -2.37424876 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.643950659 1.643950659 -1.372018049 1.643950659 -1.643950659 -1.372018049 -5.110567242 -5.110567242 1.372018049" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9139.373912488398 REF_stress="0.0001083425985935353 0.0001083425985935353 8.814313105914735e-05 0.0 0.0 6.427103306396161e-05" REF_cohesion_energy=-25.412682396297896 pbc="T T T" +Os -1.61550125 -1.61550125 -1.37201887 -0.00412713 -0.00412713 0.00000000 +Os -0.08802080 -0.08802080 -0.00000082 0.00412713 0.00412713 0.00000000 +Au -3.40704465 -3.40704465 -0.00000082 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.849246148 0.0 -0.0 0.0 2.849246148 -0.0 -1.424623074 -1.424623074 5.046413938" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.323028738447 REF_stress="-0.00015516863696870734 -0.00015516863696870734 -9.089760390474572e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-12.58389221620655 pbc="T T T" +B 1.42462307 1.42462307 1.68213817 -0.00000000 -0.00000000 -0.00000000 +Au 0.00000000 0.00000000 0.28319293 0.00000000 0.00000000 0.00026945 +Au 0.00000000 0.00000000 3.08108340 -0.00000000 -0.00000000 -0.00026945 +3 +Lattice="2.844032348 0.0 0.0 0.0 2.844032348 0.0 -1.422016174 -1.422016174 6.079709535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.00011660601713033036 -0.00011660601713033036 -7.528892444635504e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.578773373358672 pbc="T T T" +P 1.42201617 1.42201617 2.02657003 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.07374765 0.00000000 0.00000000 -0.00134674 +Au 0.00000000 0.00000000 3.97939241 -0.00000000 -0.00000000 0.00134674 +3 +Lattice="2.878520733 0.0 0.0 0.0 2.878520733 0.0 -1.439260367 -1.439260367 4.948191542" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7717.868416265615 REF_stress="-6.059840260316382e-05 -6.059840260316382e-05 0.00023045756141506238 -0.0 -0.0 0.0" REF_cohesion_energy=-12.664144677685726 pbc="T T T" +Au 0.00000000 0.00000000 0.22815833 0.00000000 0.00000000 -0.00438579 +Au 0.00000000 0.00000000 3.07063545 -0.00000000 -0.00000000 0.00438579 +C 1.43926037 1.43926037 1.64939689 -0.00000000 -0.00000000 0.00000000 +2 +Lattice="-1.695001672 1.695001672 -2.397087386 1.695002196 -1.695002196 -2.397086644 -2.461618684 -2.461618684 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5702.952599219128 REF_stress="0.0002166851971870706 0.0002166851971870706 0.00012762390851272379 -0.0 0.0 8.079787013755175e-05" REF_cohesion_energy=-6.949878203227854 pbc="T T T" +In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -1.23080908 -1.23080960 -2.39708701 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.344580111 1.344580111 -1.900187901 1.344580527 -1.344580527 -1.900187312 -2.897353497 -2.897353497 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.571425198252 REF_stress="-0.00025616597464064704 -0.00025616597464064704 -0.0002644293931774421 0.0 -0.0 1.652683707359013e-05" REF_cohesion_energy=-12.643996201552 pbc="T T T" +V -1.34458011 1.34458011 -1.90018736 0.00000000 0.00000000 0.00000000 +Au -1.44867654 -1.44867696 -1.90018707 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.568814082 -1.568814082 1.568814082 3.133711513 3.133711513 -0.0 -3.133711513 -0.0 3.133711513" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.790396998873 REF_stress="9.640654959594242e-05 9.640654959594242e-05 9.640654959594242e-05 0.00031217358916781356 -0.00031217358916781356 0.00031217358916781356" REF_cohesion_energy=-12.735537601372926 pbc="T T T" +Pd -0.01726455 0.01726455 3.11644697 0.01042325 -0.01042325 0.01042325 +Pd 1.58607863 1.54763288 1.58607863 -0.01042325 0.01042325 -0.01042325 +Au -3.13371151 0.00000000 3.13371151 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.411126494 1.411126494 -1.99563322 1.411126931 -1.411126931 -1.995632603 -2.5770752 -2.5770752 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.5560175258693 REF_stress="-0.00011109707143913366 -0.00011109707143913366 -0.0001615957402751035 0.0 -0.0 4.958051122077039e-05" REF_cohesion_energy=-6.846751733659403 pbc="T T T" +Li -3.98820103 -1.16594805 -1.99563266 0.00000000 0.00000000 0.00000000 +Au -1.28853672 -1.28853716 -1.99563235 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.420996263 -0.0 -0.0 -0.0 3.420996263 -0.0 -1.710498132 -1.710498132 4.161006423" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.015265518718 REF_stress="9.365207675034407e-05 9.365207675034407e-05 0.0001918949415766854 -0.0 -0.0 0.0" REF_cohesion_energy=-5.729703713413073 pbc="T T T" +Au 0.00000000 0.00000000 -0.04193952 -0.00000000 -0.00000000 -0.00019206 +Au 0.00000000 0.00000000 2.81594488 0.00000000 0.00000000 0.00019206 +He 1.71049813 1.71049813 1.38700268 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.748267038 1.748267038 -2.471375556 1.748266498 -1.748266498 -2.471376321 -2.846904451 -2.846904992 2.471375939" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.135817347267 REF_stress="-0.0003140099043982125 -0.0003140099043982125 3.856261983837697e-05 -0.0 0.0 0.00020291283295907883" REF_cohesion_energy=-13.245332161117403 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Au -1.89439078 -1.89439078 0.00000000 0.00111869 0.00111869 -0.00000000 +Au -0.95251421 -0.95251367 -2.47137594 -0.00111869 -0.00111869 0.00000000 +2 +Lattice="-2.077835352 2.077835352 -1.689452609 2.077835352 -2.077835352 -1.689452609 -4.621539625 -4.621539625 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.465361881558 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -7.345260921595614e-06 -0.0 0.0 3.2135516531980806e-05" REF_cohesion_energy=-1.4745256946580412 pbc="T T T" +Au -2.31077013 -2.31077013 -1.68945160 0.00000000 0.00000000 0.00000000 +Xe -0.00000032 -0.00000032 0.00000100 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.717160746 -0.0 0.0 -0.0 3.717160746 0.0 -1.858580373 -1.858580373 4.59662956" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.203299966097 REF_stress="7.804339729195339e-05 7.804339729195339e-05 3.9480777453576426e-05 0.0 -0.0 0.0" REF_cohesion_energy=-14.751579399495313 pbc="T T T" +Pr 1.85858037 1.85858037 1.53221011 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.02363124 -0.00000000 -0.00000000 0.00067363 +Au 0.00000000 0.00000000 3.08805145 0.00000000 0.00000000 -0.00067363 +3 +Lattice="3.407358018 -0.0 -0.0 -0.0 3.407358018 -0.0 -1.703679009 -1.703679009 6.521719587" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488026224193 REF_stress="-1.1936048997592873e-05 -1.1936048997592873e-05 -1.0099733767193969e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.858633588093653 pbc="T T T" +Pb 0.00000000 0.00000000 0.30071838 -0.00000000 -0.00000000 -0.00019952 +Pb 0.00000000 0.00000000 4.04709418 0.00000000 0.00000000 0.00019952 +Au 1.70367901 1.70367901 2.17390628 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.772141471 0.0 0.0 -0.0 3.772141471 0.0 -1.886070735 -1.886070735 5.932722977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698345917842 REF_stress="2.4790255610385195e-05 2.4790255610385195e-05 -1.1936048997592873e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.939218492621876 pbc="T T T" +Rb 1.88607074 1.88607074 1.97757420 -0.00000000 -0.00000000 0.00000000 +Au 1.88607074 1.88607074 5.12471432 -0.00000000 -0.00000000 0.00015118 +Au 0.00000000 0.00000000 4.76315705 0.00000000 0.00000000 -0.00015118 +3 +Lattice="-1.517908291 1.517908291 -1.634319494 1.517908291 -1.517908291 -1.634319494 -4.776884523 -4.776884523 1.634319494" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.406448107323 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 0.00017444994688789583 0.0 0.0 0.0001726136316574969" REF_cohesion_energy=-26.26955335742332 pbc="T T T" +Mo -1.55025734 -1.55025734 -1.63432058 -0.00561349 -0.00561349 0.00000000 +Mo -0.04203930 -0.04203930 -0.00000109 0.00561349 0.00561349 -0.00000000 +Au -3.18459058 -3.18459058 -0.00000109 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.914595546 -1.914595546 1.914595546 3.293500406 3.293500406 -0.0 -3.293500406 -0.0 3.293500406" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.021477071323 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-14.96137169672329 pbc="T T T" +Y 1.73603220 1.55746820 1.73603220 0.00000000 0.00000000 0.00000000 +Au 1.59549645 -1.59549645 1.59549645 0.00000000 -0.00000000 0.00000000 +Au 0.49766310 -0.49766310 3.79116351 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="-1.813131844 1.813131844 -2.558842847 1.813131285 -1.813131285 -2.55884364 -3.014368997 -3.014369557 2.558843244" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267675220814 REF_stress="-6.518919067916107e-05 -6.518919067916107e-05 0.00019464941442228376 -0.0 0.0 0.00013405101181911995" REF_cohesion_energy=-11.148183552813862 pbc="T T T" +In -1.20123734 -4.82750047 -0.00000040 0.00000000 0.00000000 0.00000000 +Au -2.00599538 -2.00599538 0.00000000 -0.00306861 -0.00306861 0.00000000 +Au -1.00837344 -1.00837288 -2.55884324 0.00306861 0.00306861 -0.00000000 +3 +Lattice="3.072822869 -0.0 0.0 -0.0 3.072822869 0.0 -1.536411434 -1.536411434 5.750572588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.061035540156 REF_stress="-0.00016435021312070184 -0.00016435021312070184 -0.0001579231098143057 0.0 0.0 -0.0" REF_cohesion_energy=-9.007556564535662 pbc="T T T" +Au 1.53641143 1.53641143 5.68504080 -0.00000000 -0.00000000 0.00215561 +Au 0.00000000 0.00000000 3.89924684 0.00000000 0.00000000 -0.00215561 +Cl 1.53641143 1.53641143 1.91685753 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="3.495597348 -0.0 -0.0 -0.0 3.495597348 -0.0 -1.747798674 -1.747798674 4.026468205" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.135810000193 REF_stress="-0.00024239361041265527 -0.00024239361041265527 -0.00011752417474552982 0.0 -0.0 0.0" REF_cohesion_energy=-13.24532481404276 pbc="T T T" +Si 1.74779867 1.74779867 1.34215618 -0.00000000 -0.00000000 -0.00000000 +Au 1.74779867 1.74779867 4.02156881 -0.00000000 -0.00000000 -0.00202654 +Au 0.00000000 0.00000000 2.68921177 0.00000000 0.00000000 0.00202654 +3 +Lattice="3.669240652 -0.0 -0.0 0.0 3.669240652 -0.0 -1.834620326 -1.834620326 4.52834092" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.178781648865 REF_stress="3.856261983837697e-05 3.856261983837697e-05 0.00019924020249828103 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.78251368866404 pbc="T T T" +Dy 1.83462033 1.83462033 1.50944660 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.01350841 -0.00000000 -0.00000000 -0.00638713 +Au 0.00000000 0.00000000 3.03240160 0.00000000 0.00000000 0.00638713 +2 +Lattice="3.882824229 0.0 0.0 0.0 3.882824229 0.0 0.0 0.0 3.882824229" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.049373837218 REF_stress="-0.0003094191163222152 -0.0003094191163222152 -0.0003094191163222152 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.058537650317703 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Xe 1.94141211 1.94141211 1.94141211 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.801693395 -1.801693395 1.801693395 3.354877146 3.354877146 -0.0 -3.354877146 0.0 3.354877146" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.38251841092 REF_stress="8.447050059834955e-05 8.447050059834955e-05 8.447050059834955e-05 0.0001652683707359013 -0.0001652683707359013 0.0001652683707359013" REF_cohesion_energy=-14.734879256418935 pbc="T T T" +Nd 1.71885705 1.63602009 1.71885705 0.00000000 0.00000000 0.00000000 +Au 1.50141169 -1.50141169 1.50141169 0.00000360 -0.00000360 0.00000360 +Au 0.38311867 -0.38311867 3.73799581 -0.00000360 0.00000360 -0.00000360 +3 +Lattice="3.246545395 -3.246545395 3.246545395 2.535568553 2.535568553 0.0 -2.535568553 0.0 2.535568553" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19975.291275709274 REF_stress="1.1017891382393419e-05 1.1017891382393419e-05 1.1017891382393419e-05 -3.029920130158191e-05 3.029920130158191e-05 -3.029920130158191e-05" REF_cohesion_energy=-13.9519623939741 pbc="T T T" +Sm 1.14728457 -1.14728457 3.68285312 0.00213941 -0.00213941 0.00213941 +Sm 2.09926083 0.43630772 2.09926083 -0.00213941 0.00213941 -0.00213941 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.987883047 1.987883047 -2.810893467 1.987882432 -1.987882432 -2.810894337 -5.453846209 -5.453846824 2.810893902" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.990833221207 REF_stress="-8.263418536795066e-06 -8.263418536795066e-06 9.457023436554353e-05 -0.0 0.0 -9.640654959594242e-05" REF_cohesion_energy=-6.33773555850712 pbc="T T T" +K -2.32306024 -2.32305962 -2.81089311 -0.01684741 -0.01684741 0.00000000 +K -4.94873840 -4.94873779 -2.81089311 0.01684741 0.01684741 -0.00000000 +Au -3.63589901 -3.63589901 0.00000080 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.046868868 -0.0 0.0 -0.0 3.046868868 -0.0 0.0 -0.0 3.046868868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.06769750552 REF_stress="-0.00014047811512551611 -0.00014047811512551611 -0.00014047811512551611 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.444896793220323 pbc="T T T" +Cu 1.52343443 1.52343443 1.52343443 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.579087007 -0.0 0.0 -0.0 3.579087007 0.0 0.0 0.0 3.579087007" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.173533389867 REF_stress="-0.0002203578276478684 -0.0002203578276478684 -0.0002203578276478684 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.8004517457684415 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 1.78954350 1.78954350 1.78954350 0.00000000 0.00000000 0.00000000 +3 +Lattice="2.741914096 0.0 0.0 -0.0 2.741914096 -0.0 -1.370957048 -1.370957048 5.009192954" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.577776475051 REF_stress="0.0003195188500894092 0.0003195188500894092 0.00027636544217503496 0.0 0.0 0.0" REF_cohesion_energy=-15.828494977349692 pbc="T T T" +Ni 0.00000000 0.00000000 3.20104100 0.00000000 -0.00000000 -0.00071965 +Ni 1.37095705 1.37095705 1.80815195 -0.00000000 0.00000000 0.00071965 +Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.158855598 -0.0 0.0 0.0 3.158855598 -0.0 0.0 -0.0 3.158855598" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.048577920539 REF_stress="1.8363152303989035e-05 1.8363152303989035e-05 1.8363152303989035e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.462762895738706 pbc="T T T" +Pd 1.57942780 1.57942780 1.57942780 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.629064668 -1.629064668 1.629064668 3.623479867 3.623479867 -0.0 -3.623479867 -0.0 3.623479867" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.504700815396 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -1.3772364227991774e-05 -2.4790255610385195e-05 2.4790255610385195e-05 -2.4790255610385195e-05" REF_cohesion_energy=-9.00299600589642 pbc="T T T" +K 1.75084875 1.87263226 1.75084875 0.00000000 0.00000000 0.00000000 +Au 1.35755446 -1.35755332 1.35755446 0.00000000 -0.00000000 0.00000000 +Au 0.14972784 -0.14972670 3.77320770 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="2.683689899 -2.683689899 2.683689899 2.296153121 2.296153121 0.0 -2.296153121 -0.0 2.296153121" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7561.011991725686 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 2.4790255610385195e-05 -2.4790255610385195e-05 2.4790255610385195e-05" REF_cohesion_energy=-13.272855203445943 pbc="T T T" +B 1.65994798 0.63620514 1.65994798 0.00000000 0.00000000 0.00000000 +Au 0.16265063 -0.16265063 0.16265063 -0.00022523 0.00022523 -0.00022523 +Au 0.86109222 -0.86109222 3.15724534 0.00022523 -0.00022523 0.00022523 +2 +Lattice="3.054120877 0.0 0.0 0.0 3.054120877 0.0 0.0 0.0 3.054120877" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.5386844185746 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -1.8363152303989035e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.829418626364713 pbc="T T T" +Li 1.52706044 1.52706044 1.52706044 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.582466761 -1.582466761 1.582466761 3.073680043 3.073680043 0.0 -3.073680043 0.0 3.073680043" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.47312269877 REF_stress="0.00012486943566712542 0.00012486943566712542 0.00012486943566712542 -6.702550590955998e-05 6.702550590955998e-05 -6.702550590955998e-05" REF_cohesion_energy=-7.41962741027055 pbc="T T T" +Zn 0.00545965 -0.00545965 3.07913970 0.00514503 -0.00514503 0.00514503 +Zn 1.57700711 1.49667294 1.57700711 -0.00514503 0.00514503 -0.00514503 +Au 4.65614680 1.49121328 1.58246676 -0.00000000 0.00000000 0.00000000 +3 +Lattice="1.632700307 -1.632700307 1.632700307 2.390975767 2.390975767 -0.0 -2.390975767 0.0 2.390975767" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3767.7196203985973 REF_stress="3.580814699277862e-05 3.580814699277862e-05 3.580814699277862e-05 4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-9.029063119307011 pbc="T T T" +H -0.79699212 0.79699212 1.59398423 0.00000000 -0.00000000 0.00000000 +H 0.79699173 1.59398404 0.79699231 -0.00000000 0.00000000 -0.00000000 +Au -0.00000019 0.00000019 0.00000039 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.654540394 -0.0 0.0 -0.0 3.654540394 0.0 -1.827270197 -1.827270197 6.145488362" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13884.42609514231 REF_stress="0.00012946022374312269 0.00012946022374312269 0.00026902018125343936 0.0 0.0 -0.0" REF_cohesion_energy=-6.064851261409785 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +I 0.00000000 0.00000000 4.38512653 0.00000000 0.00000000 -0.00363194 +I 1.82727020 1.82727020 1.76036183 -0.00000000 -0.00000000 0.00363194 +3 +Lattice="3.65662209 0.0 0.0 0.0 3.65662209 0.0 -1.828311045 -1.828311045 4.511445648" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.17600673262 REF_stress="-0.00030850095870701576 -0.00030850095870701576 -2.570841322558465e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-12.50851339341898 pbc="T T T" +Er 1.82831104 1.82831104 1.50381534 -0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.01000497 0.00000000 0.00000000 -0.00449403 +Au 0.00000000 0.00000000 3.01763565 -0.00000000 -0.00000000 0.00449403 +3 +Lattice="-1.709758278 1.709758278 -2.415634945 1.709757749 -1.709757749 -2.415635693 -3.116920704 -3.116921232 2.415635319" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614341804589 REF_stress="0.00025249334417984924 0.00025249334417984924 9.273391913514463e-05 0.0 -0.0 -0.00013955995751031665" REF_cohesion_energy=-10.932372386108 pbc="T T T" +Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.10964065 -2.10964065 0.00000000 0.00380780 0.00380780 -0.00000000 +Au -1.00728058 -1.00728005 -2.41563532 -0.00380780 -0.00380780 -0.00000000 +3 +Lattice="2.835846341 -0.0 0.0 -0.0 2.835846341 0.0 -1.41792317 -1.41792317 6.536930528" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740547742797 REF_stress="-0.00021852151241746952 -0.00021852151241746952 -0.00026351123556224264 0.0 0.0 -0.0" REF_cohesion_energy=-12.311856178836933 pbc="T T T" +As 1.41792317 1.41792317 2.17897628 0.00000000 0.00000000 0.00000000 +Au 1.41792317 1.41792317 6.52513133 0.00000000 0.00000000 -0.00165142 +Au 0.00000000 0.00000000 4.36975176 -0.00000000 -0.00000000 0.00165142 +3 +Lattice="2.932362517 0.0 0.0 0.0 2.932362517 0.0 -1.466181259 -1.466181259 4.526950053" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5054.678887473854 REF_stress="2.9381043686382456e-05 2.9381043686382456e-05 0.00012486943566712542 -0.0 -0.0 0.0" REF_cohesion_energy=-8.591030558694001 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +F 0.00000000 0.00000000 3.28817882 -0.00000000 -0.00000000 0.00043657 +F 1.46618126 1.46618126 1.23877123 0.00000000 0.00000000 -0.00043657 +3 +Lattice="3.266204011 -0.0 0.0 -0.0 3.266204011 0.0 -1.633102005 -1.633102005 6.427046586" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758100235016 REF_stress="4.0398935068775876e-05 4.0398935068775876e-05 2.2953940379986292e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-12.332363338916366 pbc="T T T" +Sn 0.00000000 0.00000000 4.55176542 0.00000000 0.00000000 -0.05505606 +Sn 1.63310201 1.63310201 1.87528116 -0.00000000 -0.00000000 0.05505606 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +2 +Lattice="3.525633558 -0.0 -0.0 0.0 3.525633558 -0.0 -0.0 -0.0 3.525633558" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.650811600153 REF_stress="5.6007614527166554e-05 5.6007614527166554e-05 5.6007614527166554e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.216944124054862 pbc="T T T" +Ho 1.76281678 1.76281678 1.76281678 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.14377228 -3.14377228 3.14377228 2.928177964 2.928177848 -1.16e-07 -2.928177964 -1.16e-07 2.928177848" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.783259910554 REF_stress="-0.00022311230049346675 -0.00022311230049346675 -0.00022311230049346675 -3.856261983837697e-05 3.856261983837697e-05 -3.856261983837697e-05" REF_cohesion_energy=-8.803872167453846 pbc="T T T" +Tl 0.12356813 2.80460861 3.05174537 -0.01453959 0.01453959 -0.01453959 +Tl 0.99622149 -0.99622260 3.92439885 0.01453959 -0.01453959 0.01453959 +Au 2.02398379 0.90419306 2.02398318 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.254605172 2.254605172 -1.603622742 2.254605172 -2.254605172 -1.603622742 -3.389146764 -3.389146764 1.603622742" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.3490212530505 REF_stress="3.488998937757916e-05 3.488998937757916e-05 -2.0199467534387938e-05 -0.0 -0.0 1.9281309919188485e-05" REF_cohesion_energy=-12.55322575567061 pbc="T T T" +Au -2.41299147 -2.41299147 0.00000000 -0.00518360 -0.00518360 0.00000000 +Au -0.97615529 -0.97615529 -1.60362274 0.00518360 0.00518360 -0.00000000 +N 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.384441816 1.384441816 -1.953934302 1.384441389 -1.384441389 -1.953934908 -4.292639561 -4.292639988 1.953934605" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.6348267414905 REF_stress="4.958051122077039e-05 4.958051122077039e-05 0.00017169547404229747 -0.0 0.0 4.590788075997259e-06" REF_cohesion_energy=-10.808790297180167 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Au -2.94983708 -2.94983708 0.00000000 -0.00040083 -0.00040083 0.00000000 +Au -1.34280291 -1.34280248 -1.95393460 0.00040083 0.00040083 -0.00000000 +2 +Lattice="-1.652750245 1.652750245 -1.350517115 1.652750245 -1.652750245 -1.350517115 -5.315278291 -5.315278291 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4563.462235788256 REF_stress="-0.0003277822686262043 -0.0003277822686262043 -0.00017353178927269637 0.0 -0.0 0.00022678493095426458" REF_cohesion_energy=-3.436846074656387 pbc="T T T" +Au -2.65763949 -2.65763949 -1.35051685 0.00000000 0.00000000 0.00000000 +Ne -0.00000035 -0.00000035 0.00000027 0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.663145846 0.0 0.0 0.0 3.663145846 0.0 -1.831572923 -1.831572923 4.776082002" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.207801944394 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -0.0001689410011966991 -0.0 0.0 0.0" REF_cohesion_energy=-8.57986916790469 pbc="T T T" +Au 1.83157292 1.83157292 4.36130523 0.00000000 0.00000000 -0.00138737 +Au 0.00000000 0.00000000 3.59883226 -0.00000000 -0.00000000 0.00138737 +Br 1.83157292 1.83157292 1.59202775 -0.00000000 -0.00000000 0.00000000 +3 +Lattice="1.749107769 -1.749107769 1.749107769 3.25713197 3.25713197 0.0 -3.25713197 -0.0 3.25713197" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9440.968946879997 REF_stress="0.00026626570840784103 0.00026626570840784103 0.00026626570840784103 8.630681582874845e-05 -8.630681582874845e-05 8.630681582874845e-05" REF_cohesion_energy=-10.849455211997338 pbc="T T T" +In 1.66874688 1.58838509 1.66874688 0.00000000 0.00000000 0.00000000 +Au 1.75894569 -1.75894569 1.75894569 0.00288606 -0.00288606 0.00288606 +Au 0.07052388 -0.07052388 3.32765585 -0.00288606 0.00288606 -0.00288606 +3 +Lattice="-3.212010464 3.212010464 -1.499170736 3.212010464 -3.212010464 -1.499170736 -3.69689544 -3.69689544 1.499170736" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4853.456285795233 REF_stress="0.00013221469658872105 0.00013221469658872105 -0.00023229387664546128 -0.0 0.0 -0.000313091746783013" REF_cohesion_energy=-13.420723670193183 pbc="T T T" +Au -2.46459696 -2.46459696 0.00000000 0.00000000 0.00000000 0.00000000 +O -1.59125882 -1.59125882 -1.49917074 0.00154575 0.00154575 0.00000000 +O -3.33793510 -3.33793510 -1.49917074 -0.00154575 -0.00154575 0.00000000 +3 +Lattice="1.595510298 -1.595510298 1.595510298 3.436094401 3.436094401 0.0 -3.436094401 0.0 3.436094401" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.92616928324 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 0.00019648572965268266 -0.00019648572965268266 0.00019648572965268266" REF_cohesion_energy=-15.981202930539439 pbc="T T T" +Nd -0.34770357 0.34770357 3.08839200 0.00068880 -0.00068880 0.00068880 +Nd 1.94321309 1.49288131 1.94321425 -0.00068880 0.00068880 -0.00068880 +Au -0.00000039 0.00000039 0.00000078 -0.00000000 0.00000000 0.00000000 +3 +Lattice="3.884073346 0.0 0.0 -0.0 3.884073346 -0.0 -1.942036673 -1.942036673 4.427205108" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.79404516738 REF_stress="-0.000170777316427098 -0.000170777316427098 -0.00015516863696870734 0.0 0.0 0.0" REF_cohesion_energy=-11.845642772077554 pbc="T T T" +Tb 0.00000000 0.00000000 3.14482845 -0.00000000 0.00000000 0.00982650 +Tb 1.94203667 1.94203667 1.28237665 0.00000000 -0.00000000 -0.00982650 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.79373014 -6.45e-07 -2.58e-06 -6.45e-07 3.79373014 -2.58e-06 -1.896862717 -1.896862717 4.79826881" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.968317085087 REF_stress="0.0009631473383442247 0.0009631473383442247 -0.0018693689045460838 -0.0 -0.0 0.0" REF_cohesion_energy=-6.980776992187202 pbc="T T T" +Na 0.00000141 0.00000141 3.33238367 -0.00000000 -0.00000000 -0.13719792 +Na 1.89686537 1.89686537 1.46587998 0.00000000 0.00000000 0.13719792 +Au 3.79372949 3.79372949 -0.00000516 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.937897881 -1.937897881 1.937897881 2.611080853 2.611080853 -0.0 -2.611080853 -0.0 2.611080853" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5055.611942560871 REF_stress="0.00013313285420392051 0.00013313285420392051 0.00013313285420392051 0.00020658546341987663 -0.00020658546341987663 0.00020658546341987663" REF_cohesion_energy=-9.524085645711239 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +F 0.64859770 -0.64859770 3.25967855 -0.00724820 0.00724820 -0.00724820 +F 1.28930018 1.32178067 1.28930018 0.00724820 -0.00724820 0.00724820 +3 +Lattice="3.676183135 -0.0 -0.0 -0.0 3.676183135 0.0 -1.838091568 -1.838091568 4.532814037" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.10704964651 REF_stress="3.9480777453576426e-05 3.9480777453576426e-05 0.00012119680520632764 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.957692470710754 pbc="T T T" +Tb 1.83809157 1.83809157 1.51093764 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 -0.01169315 -0.00000000 0.00000000 -0.02389352 +Au 0.00000000 0.00000000 3.03356843 0.00000000 -0.00000000 0.02389352 +3 +Lattice="2.933620642 -2.933620642 2.933620642 2.941602227 2.941602227 -0.0 -2.941602227 0.0 2.941602227" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4457.614101879078 REF_stress="-0.00023504834949105964 -0.00023504834949105964 -0.00023504834949105964 -8.35523429831501e-05 8.35523429831501e-05 -8.35523429831501e-05" REF_cohesion_energy=-11.012806468777853 pbc="T T T" +Te 1.10272351 -1.10272351 4.04432574 -0.01503375 0.01503375 -0.01503375 +Te 1.83089713 1.11070509 1.83089713 0.01503375 -0.01503375 0.01503375 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.278905609 2.278905609 -2.005706514 2.278905609 -2.278905609 -2.005706514 -4.389052722 -4.389052722 2.005706514" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4456.840650538189 REF_stress="0.0002901378064030267 0.0002901378064030267 7.620708206155449e-05 0.0 0.0 0.0001726136316574969" REF_cohesion_energy=-10.239355127889212 pbc="T T T" +Te -1.64866697 -1.64866697 -2.00570490 -0.06679315 -0.06679315 0.00000000 +Te -4.20340637 -4.20340637 -2.00570490 0.06679315 0.06679315 -0.00000000 +Au -2.92603667 -2.92603667 0.00000161 0.00000000 0.00000000 0.00000000 +3 +Lattice="-2.400576054 2.400576054 -1.872152845 2.400576054 -2.400576054 -1.872152845 -4.249622891 -4.249622891 1.872152845" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.775168533482 REF_stress="4.866235360557094e-05 4.866235360557094e-05 7.620708206155449e-05 0.0 0.0 7.896155490715285e-05" REF_cohesion_energy=-8.419390614881195 pbc="T T T" +Au -2.77183512 -2.77183512 0.00000000 0.00010259 0.00010259 -0.00000000 +Au -1.47778777 -1.47778777 -1.87215284 -0.00010259 -0.00010259 0.00000000 +I 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.508088044 1.508088044 -1.82218026 1.508088044 -1.508088044 -1.82218026 -4.69401477 -4.69401477 1.82218026" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7595.755862026279 REF_stress="-0.00010558812574793694 -0.00010558812574793694 -0.0001882223111158876 0.0 -0.0 -3.580814699277862e-05" REF_cohesion_energy=-24.82119833197885 pbc="T T T" +Ta -1.56723829 -1.56723829 -1.82217970 0.00387182 0.00387182 -0.00000000 +Ta 0.00256764 0.00256764 0.00000056 -0.00387182 -0.00387182 0.00000000 +Au -3.12934271 -3.12934271 0.00000056 0.00000000 0.00000000 0.00000000 +3 +Lattice="3.21116655 0.0 -0.0 0.0 3.21116655 -0.0 -1.605583275 -1.605583275 5.771196059" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.832969772945 REF_stress="-5.6925772142366004e-05 -5.6925772142366004e-05 -0.00023872097995185744 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.656410663645147 pbc="T T T" +Hf 0.00000000 0.00000000 3.90266057 -0.00000000 -0.00000000 -0.00161182 +Hf 1.60558327 1.60558327 1.86853549 0.00000000 0.00000000 0.00161182 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.632083984 1.632083984 -2.308322473 1.632083479 -1.632083479 -2.308323188 -4.075545517 -4.075546022 2.308322831" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.842202591569 REF_stress="0.00017353178927269637 0.00017353178927269637 -1.8363152303989035e-05 0.0 -0.0 8.079787013755175e-05" REF_cohesion_energy=-20.52801388226817 pbc="T T T" +Zr -1.41506142 -1.41506092 -2.30832218 0.00555024 0.00555024 -0.00000000 +Zr -4.01899946 -4.01899896 -2.30832218 -0.00555024 -0.00555024 0.00000000 +Au -2.71703019 -2.71703019 0.00000065 0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.237372593 -0.0 0.0 -0.0 3.237372593 0.0 -1.618686296 -1.618686296 4.279318234" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.277371825062 REF_stress="2.3872097995185745e-05 2.3872097995185745e-05 -0.00015884126742950514 -0.0 -0.0 0.0" REF_cohesion_energy=-8.975610892742225 pbc="T T T" +Li 0.00000000 0.00000000 2.93799037 0.00000000 0.00000000 -0.00923617 +Li 1.61868630 1.61868630 1.34132786 -0.00000000 -0.00000000 0.00923617 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.382685691 -0.0 0.0 0.0 3.382685691 0.0 -1.691342845 -1.691342845 4.41402973" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.696229220332 REF_stress="0.00021209440911107333 0.00021209440911107333 -0.00025616597464064704 -0.0 -0.0 0.0" REF_cohesion_energy=-10.461742277631856 pbc="T T T" +Ag 0.00000000 0.00000000 2.94273154 0.00000000 0.00000000 -0.00630229 +Ag 1.69134285 1.69134285 1.47129819 -0.00000000 -0.00000000 0.00630229 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.521136801 1.521136801 -2.118313857 1.521136338 -1.521136338 -2.118314523 -4.615188607 -4.61518907 2.11831419" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.103324893573 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 1.0099733767193969e-05 0.0 -0.0 -2.754472845598355e-05" REF_cohesion_energy=-4.839795708672682 pbc="T T T" +Hg -3.13820470 -3.13820470 0.00000000 0.00137503 0.00137503 0.00000000 +Hg -1.47698437 -1.47698391 -2.11831419 -0.00137503 -0.00137503 -0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="-1.462952455 1.462952455 -2.068926579 1.462952002 -1.462952002 -2.06892722 -2.068926854 -2.068926854 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.703309546045 REF_stress="-0.00024239361041265527 -0.00024239361041265527 -0.00024239361041265527 -0.0 0.0 -0.0" REF_cohesion_energy=-8.247567092364989 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Au -1.03446365 -1.03446320 -2.06892690 0.00000000 0.00000000 0.00000000 +3 +Lattice="-1.735120652 1.735120652 -2.435925055 1.735120119 -1.735120119 -2.435925814 -2.972486965 -2.972487498 2.435925435" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.208421920204 REF_stress="0.00011109707143913366 0.00011109707143913366 -5.6925772142366004e-05 0.0 -0.0 0.00012119680520632764" REF_cohesion_energy=-11.477776437604916 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Au -1.99673459 -1.99673459 0.00000000 -0.00228160 -0.00228160 0.00000000 +Au -0.97575291 -0.97575237 -2.43592543 0.00228160 0.00228160 -0.00000000 +3 +Lattice="2.176433186 -2.176433186 2.176433186 2.340230798 2.340230798 -0.0 -2.340230798 -0.0 2.340230798" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4853.640490809286 REF_stress="0.00010191549528713913 0.00010191549528713913 0.00010191549528713913 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-13.60492868424626 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 0.90196023 -0.90196023 3.24219103 0.00075153 -0.00075153 0.00075153 +O 1.27447295 1.06575784 1.27447295 -0.00075153 0.00075153 -0.00075153 +3 +Lattice="3.403504808 0.0 -0.0 0.0 3.403504808 0.0 -1.701752404 -1.701752404 5.095186858" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717510759077 REF_stress="0.00015333232173830844 0.00015333232173830844 -0.00024973887133425085 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.772544406376255 pbc="T T T" +Nd 0.00000000 0.00000000 3.11559388 -0.00000000 0.00000000 -0.00253999 +Nd 1.70175240 1.70175240 1.97959298 0.00000000 -0.00000000 0.00253999 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.407208484 -0.0 0.0 0.0 3.407208484 -0.0 -1.703604242 -1.703604242 4.37310745" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9404.80536711683 REF_stress="-0.00020658546341987663 -0.00020658546341987663 -6.610734829436053e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.16287929153077 pbc="T T T" +Ta 1.70360424 1.70360424 1.45770181 -0.00000000 0.00000000 0.00000000 +Au 1.70360424 1.70360424 4.35386499 -0.00000000 0.00000000 0.00657585 +Au 0.00000000 0.00000000 2.93464608 0.00000000 -0.00000000 -0.00657585 +3 +Lattice="2.788604232 0.0 -0.0 -0.0 2.788604232 -0.0 -1.394302116 -1.394302116 4.377302707" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4851.115490036779 REF_stress="-8.906128867434682e-05 -8.906128867434682e-05 -7.712523967675394e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.079927911739105 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +O 0.00000000 0.00000000 3.19304392 -0.00000000 -0.00000000 -0.00136886 +O 1.39430212 1.39430212 1.18425879 0.00000000 0.00000000 0.00136886 +2 +Lattice="3.353636842 0.0 0.0 0.0 3.353636842 0.0 0.0 0.0 3.353636842" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675503214983 REF_stress="0.00031860069247420975 0.00031860069247420975 0.00031860069247420975 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.364265153582892 pbc="T T T" +Sc 1.67681842 1.67681842 1.67681842 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="1.527132911 -1.527132911 1.527132911 3.242435418 3.242435418 -0.0 -3.242435418 0.0 3.242435418" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.674040031243 REF_stress="1.652683707359013e-05 1.652683707359013e-05 1.652683707359013e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-26.7433085071425 pbc="T T T" +W -0.09003813 0.09003813 3.15239781 0.00358155 -0.00358155 0.00358155 +W 1.61717069 1.62526473 1.61717122 -0.00358155 0.00358155 -0.00358155 +Au -0.00000018 0.00000018 0.00000035 0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.146533778 2.146533778 -1.572535744 2.146533778 -2.146533778 -1.572535744 -3.582206726 -3.582206726 1.572535744" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.9210375390585 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 2.2035782764786838e-05 0.0 -0.0 5.417129929676765e-05" REF_cohesion_energy=-13.181901016818301 pbc="T T T" +B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Au -2.58860719 -2.58860719 0.00000000 0.00017072 0.00017072 -0.00000000 +Au -0.99359954 -0.99359954 -1.57253574 -0.00017072 -0.00017072 0.00000000 +3 +Lattice="1.618032394 -1.618032394 1.618032394 3.40490336 3.40490336 -0.0 -3.40490336 -0.0 3.40490336" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.717232796909 REF_stress="-6.886182113995888e-05 -6.886182113995888e-05 -6.886182113995888e-05 0.0001772044197334942 -0.0001772044197334942 0.0001772044197334942" REF_cohesion_energy=-11.05254800917919 pbc="T T T" +Au 0.53934441 -0.53934441 0.53934441 -0.00000026 0.00000026 -0.00000026 +Au -0.59562338 0.59562338 2.80927998 0.00000026 -0.00000026 0.00000026 +Se 1.67431220 1.73059116 1.67431220 -0.00000000 0.00000000 0.00000000 diff --git a/examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz b/examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz new file mode 120000 index 0000000000..d6499c2137 --- /dev/null +++ b/examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz @@ -0,0 +1 @@ +../../tests/resources/pbesol_alloys_MAD_compatible_reduced.xyz \ No newline at end of file diff --git a/examples/fine-tuning/pet-mad-eval.xyz b/examples/fine-tuning/pet-mad-eval.xyz new file mode 100644 index 0000000000..6c04c26bfe --- /dev/null +++ b/examples/fine-tuning/pet-mad-eval.xyz @@ -0,0 +1,503 @@ +3 +Lattice="3.319520950317383 -0.0 0.0 -0.0 3.319520950317383 0.0 -1.6597604751586914 -1.6597604751586914 5.175168991088867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.36761474609375 pbc="T T T" +Ba 0.00000000 0.00000000 0.00000000 0.00254869 0.00081349 -0.02583824 +Ni 0.00000000 0.00000000 2.83045268 0.00004233 -0.00195145 0.33801544 +Ni 1.65976048 1.65976048 2.34471631 -0.00259107 0.00113796 -0.31217721 +3 +Lattice="1.6763279438018799 -1.6763279438018799 1.6763279438018799 3.0653350353240967 3.0653350353240967 0.0 -3.0653350353240967 0.0 3.0653350353240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.851686477661133 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 -0.00167041 -0.00600262 0.00518023 +V -0.00640725 0.00640725 3.05892777 0.09002664 -0.07164083 0.07603315 +V 1.68273520 1.38259983 1.68273520 -0.08835620 0.07764348 -0.08121338 +3 +Lattice="2.3467421531677246 -2.3467421531677246 2.3467421531677246 2.943209648132324 2.943209648132324 -0.0 -2.943209648132324 -0.0 2.943209648132324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.41228675842285 pbc="T T T" +Sm 1.76331818 1.17989302 1.76331818 0.00238018 0.00125511 0.00584184 +Os 1.95562232 0.98758882 4.89883184 -0.00562768 0.00094488 -0.00038040 +Os 0.97454631 -0.97454494 3.91775608 0.00324748 -0.00220000 -0.00546145 +3 +Lattice="2.615643262863159 0.0 0.0 0.0 2.615643262863159 0.0 -1.3078216314315796 -1.3078216314315796 8.185998916625977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.904197692871094 pbc="T T T" +Nd 0.00000000 0.00000000 0.00851967 0.00183624 0.00016571 -0.12442283 +Nd 0.00000000 0.00000000 5.44881248 -0.00445487 0.00013012 0.12025230 +Nb 1.30782163 1.30782163 2.72866607 0.00261867 -0.00029582 0.00417043 +3 +Lattice="-1.3624414205551147 1.3624414205551147 -1.926816701889038 1.3624409437179565 -1.3624409437179565 -1.9268172979354858 -4.678328037261963 -4.678328514099121 1.9268170595169067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.325990676879883 pbc="T T T" +Pm 0.00000000 0.00000000 0.00000000 -0.01573535 -0.01252676 -0.00496128 +Os -2.94064498 -2.94064498 0.00000000 -0.47692978 -0.46784067 0.00427315 +Os -1.73768353 -1.73768306 -1.92681706 0.49266517 0.48036736 0.00068809 +3 +Lattice="3.761378526687622 0.0 0.0 0.0 3.761378526687622 -0.0 -1.880689263343811 -1.880689263343811 4.919428825378418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.595087051391602 pbc="T T T" +Er 0.00000000 0.00000000 0.12345934 -0.00362628 -0.00170778 -0.15157741 +Er 0.00000000 0.00000000 3.15616059 -0.00134597 0.00796000 0.13676029 +Al 1.88068926 1.88068926 1.63980997 0.00497225 -0.00625223 0.01481714 +3 +Lattice="2.9061434268951416 0.0 -0.0 0.0 2.9061434268951416 0.0 -1.4530717134475708 -1.4530717134475708 5.716741561889648" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.757186889648438 pbc="T T T" +Tc 0.00000000 0.00000000 3.57362080 0.00235311 -0.00576541 0.92804492 +Tc 1.45307171 1.45307171 2.14312077 -0.00474287 0.00464450 -0.91774070 +Hg 0.00000000 0.00000000 0.00000000 0.00238967 0.00112095 -0.01030417 +3 +Lattice="3.4914979934692383 -0.0 0.0 -0.0 3.4914979934692383 0.0 -1.7457489967346191 -1.7457489967346191 11.585183143615723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.1195812225341797 pbc="T T T" +Ti 1.74574900 1.74574900 3.86172724 -0.00000000 -0.00000000 -0.00000000 +Xe 1.74574900 1.74574900 11.48392296 -0.00139644 0.00029709 0.06403714 +Xe 0.00000000 0.00000000 7.82471466 0.00139643 -0.00029710 -0.06403714 +3 +Lattice="3.211198568344116 0.0 0.0 -0.0 3.211198568344116 0.0 -1.605599284172058 -1.605599284172058 4.179919242858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.994468688964844 pbc="T T T" +Ga 0.00000000 0.00000000 2.81231427 -0.00125027 -0.00053038 -0.03754452 +Ga 1.60559928 1.60559928 1.36760509 -0.00060181 0.00464401 0.04169902 +Re 0.00000000 0.00000000 0.00000000 0.00185215 -0.00411358 -0.00415446 +3 +Lattice="1.36557137966156 -1.36557137966156 1.36557137966156 3.0807220935821533 3.0807220935821533 0.0 -3.0807220935821533 -0.0 3.0807220935821533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579692840576172 pbc="T T T" +Li -0.34412110 0.34412110 2.73660088 -0.00000700 -0.01349324 0.00288467 +Li 1.70969307 1.37102890 1.70969307 -0.00349648 -0.01117134 0.00318454 +Ru 0.00000032 -0.00000032 0.00000032 0.00350346 0.02466454 -0.00606922 +3 +Lattice="3.1958072185516357 -0.0 0.0 -0.0 3.1958072185516357 0.0 -1.5979036092758179 -1.5979036092758179 6.452485084533691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.807910919189453 pbc="T T T" +La 0.00000000 0.00000000 0.68816441 0.01522785 -0.01391263 -1.58324087 +La 0.00000000 0.00000000 3.61349249 0.00996241 -0.03412381 1.63759792 +N 1.59790361 1.59790361 2.15082836 -0.02519029 0.04803637 -0.05435707 +2 +Lattice="-2.094250440597534 2.094250440597534 -1.6390308141708374 2.094250440597534 -2.094250440597534 -1.6390308141708374 -3.895812511444092 -3.895812511444092 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.463149070739746 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00467514 0.00325522 -0.00069749 +Xe -1.94790626 -1.94790626 -1.63903081 -0.00467514 -0.00325522 0.00069755 +2 +Lattice="3.8298025131225586 0.0 0.0 0.0 3.8298025131225586 0.0 0.0 0.0 3.8298025131225586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.852752685546875 pbc="T T T" +Gd 1.91490126 1.91490126 1.91490126 -0.00128347 -0.00026886 0.00389313 +Bi 0.00000000 0.00000000 0.00000000 0.00128344 0.00026885 -0.00389312 +2 +Lattice="3.1887214183807373 -0.0 -0.0 0.0 3.1887214183807373 0.0 0.0 0.0 3.1887214183807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.489465713500977 pbc="T T T" +Sc 1.59436071 1.59436071 1.59436071 0.00708140 0.00201560 0.00271508 +Ir 0.00000000 0.00000000 0.00000000 -0.00708148 -0.00201562 -0.00271511 +3 +Lattice="3.5827956199645996 -0.0 -0.0 -0.0 3.5827956199645996 -0.0 -1.7913978099822998 -1.7913978099822998 11.410103797912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2916769981384277 pbc="T T T" +Ca 3.58279562 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +He 0.00000000 0.00000000 6.51818323 0.00091272 -0.00037105 0.00520520 +He 1.79139781 1.79139781 4.89192104 -0.00091272 0.00037105 -0.00520520 +2 +Lattice="-2.0449814796447754 2.0449814796447754 -2.8920793533325195 2.0449821949005127 -2.0449821949005127 -2.892078399658203 -3.3924431800842285 -3.3924431800842285 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.1862001419067383 pbc="T T T" +Rb 0.00000000 0.00000000 0.00000000 -0.00303620 -0.00449856 0.00629166 +Tl -1.69622135 -1.69622195 -2.89207888 0.00303619 0.00449856 -0.00629166 +3 +Lattice="1.5118452310562134 -1.5118452310562134 1.5118452310562134 2.938154458999634 2.938154458999634 0.0 -2.938154458999634 0.0 2.938154458999634" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.104015350341797 pbc="T T T" +Cu 1.48333347 1.45482075 1.48333323 0.00618835 0.00814831 0.00435158 +Rh 0.10055076 2.83760357 3.03870511 -0.07540940 0.07013245 -0.07574922 +Rh -0.07203829 0.07203803 2.86611605 0.06922109 -0.07828074 0.07139766 +3 +Lattice="-1.7052899599075317 1.7052899599075317 -1.7040033340454102 1.7052899599075317 -1.7052899599075317 -1.7040033340454102 -4.672766208648682 -4.672766208648682 1.7040033340454102" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.707721710205078 pbc="T T T" +Sb 0.00000000 0.00000000 -3.40800595 0.00483587 0.01071272 0.00402948 +W -3.01101923 -3.01101923 0.00000089 -0.39269876 -0.40375197 0.02148262 +W -1.66174710 -1.66174710 -1.70400250 0.38786292 0.39303926 -0.02551186 +3 +Lattice="3.3517515659332275 0.0 -0.0 0.0 3.3517515659332275 -0.0 -1.6758757829666138 -1.6758757829666138 7.028389930725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.061310768127441 pbc="T T T" +Ni 1.67587578 1.67587578 2.34279656 0.00083450 0.00533068 -0.00134326 +I 0.00000000 0.00000000 0.67538095 -0.00251518 -0.00231466 0.10822685 +I 0.00000000 0.00000000 4.01021242 0.00168058 -0.00301597 -0.10688359 +3 +Lattice="1.8006020784378052 -1.8006020784378052 1.8006020784378052 2.34724497795105 2.34724497795105 -0.0 -2.34724497795105 0.0 2.34724497795105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.936214447021484 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 -0.00216116 -0.00005418 -0.00451989 +O 0.67670715 -0.67670715 3.02395225 -0.54881322 0.55340952 -0.55922985 +O 1.12389493 1.22335017 1.12389493 0.55097437 -0.55335528 0.56374979 +3 +Lattice="-1.6204107999801636 1.6204107999801636 -1.3408786058425903 1.6204107999801636 -1.6204107999801636 -1.3408786058425903 -4.775290489196777 -4.775290489196777 1.3408786058425903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.893325805664062 pbc="T T T" +Li -3.15488005 -6.39570093 0.00000000 -0.00791633 -0.00361417 0.00041236 +Ir -3.20120883 -3.20120835 0.00000000 -0.25614151 -0.26188663 -0.00406233 +Ir -1.57408226 -1.57408178 -1.34087861 0.26405782 0.26550078 0.00364995 +3 +Lattice="3.231633424758911 -0.0 -0.0 -0.0 3.231633424758911 -0.0 -1.6158167123794556 -1.6158167123794556 6.766179084777832" Properties=species:S:1:pos:R:3:forces:R:3 energy=29.997577667236328 pbc="T T T" +Ce 0.00000000 0.00000000 4.53303337 -0.00127657 -0.00631766 0.13999920 +Ce 1.61581671 1.61581671 2.23314571 -0.00188581 -0.00398822 -0.12236759 +Pr 0.00000000 0.00000000 0.00000000 0.00316238 0.01030588 -0.01763160 +3 +Lattice="2.4588935375213623 -2.4588935375213623 2.4588935375213623 1.9361118078231812 1.9361118078231812 -0.0 -1.9361118078231812 -0.0 1.9361118078231812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.496251106262207 pbc="T T T" +Zn 1.93611264 1.93611264 0.00000000 0.01025406 0.00265358 -0.00585596 +H 1.24440885 -1.24440718 3.18051982 0.11467421 -0.12368505 0.11946861 +H 1.21448624 0.72162718 1.21448541 -0.12492825 0.12103148 -0.11361261 +3 +Lattice="1.831897497177124 -1.831897497177124 1.831897497177124 4.696647644042969 4.696647644042969 0.0 -4.696647644042969 0.0 4.696647644042969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0916061401367188 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 0.00491355 -0.00488781 -0.01385092 +Kr 0.18029770 -0.18029770 4.87694550 -0.00071574 0.00119320 0.00815650 +Kr 1.65159976 3.04504800 1.65159976 -0.00419782 0.00369462 0.00569442 +3 +Lattice="1.779396653175354 -1.779396653175354 1.779396653175354 4.457633972167969 4.457633972167969 0.0 -4.457633972167969 -0.0 4.457633972167969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.09858512878417969 pbc="T T T" +Ar -1.48587751 1.48587751 2.97175622 0.00101507 0.00409086 -0.00136352 +Ar 1.48587763 2.97175622 1.48587739 -0.00120168 0.00423700 0.00081045 +Cd 0.00000011 -0.00000011 -0.00000022 0.00018665 -0.00832786 0.00055306 +3 +Lattice="3.5499796867370605 -0.0 0.0 -0.0 3.5499796867370605 0.0 -1.7749898433685303 -1.7749898433685303 6.062854766845703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.492650032043457 pbc="T T T" +Sn 0.00000000 0.00000000 0.00000000 -0.00440975 0.00017945 0.00538148 +Cl 0.00000000 0.00000000 4.46172476 0.00202215 0.00046213 0.03853246 +Cl 1.77498984 1.77498984 1.60112989 0.00238761 -0.00064157 -0.04391387 +3 +Lattice="3.544924020767212 -0.0 0.0 0.0 3.544924020767212 0.0 -1.772462010383606 -1.772462010383606 9.5029296875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.346993446350098 pbc="T T T" +Sn 0.00000000 0.00000000 5.71283197 -0.00654400 0.00143660 -0.07241095 +Sn 1.77246201 1.77246201 3.79009795 0.00654399 -0.00143660 0.07241095 +Xe 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-1.5163036584854126 1.5163036584854126 -2.144376516342163 1.5163031816482544 -1.5163031816482544 -2.1443772315979004 -2.1443769931793213 -2.1443769931793213 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.710783004760742 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 0.00783104 0.00960289 0.00059205 +Rh -1.07218874 -1.07218826 -2.14437675 -0.00783108 -0.00960287 -0.00059202 +3 +Lattice="-1.541791319847107 1.541791319847107 -2.1804919242858887 1.5417908430099487 -1.5417908430099487 -2.180492639541626 -2.9804394245147705 -2.9804399013519287 2.180492401123047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.280710220336914 pbc="T T T" +Hf -1.98695898 -1.98695898 0.00000000 0.00637313 0.00747368 -0.00563099 +Co -0.97011364 -0.97011316 -2.18049240 0.36737552 0.37415472 0.00425964 +Co -0.02336485 -0.02336485 0.00000000 -0.37374857 -0.38162839 0.00137129 +3 +Lattice="2.4522387981414795 -0.0 0.0 -0.0 2.4522387981414795 0.0 -1.2261193990707397 -1.2261193990707397 5.001511573791504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.404237747192383 pbc="T T T" +V 0.00000000 0.00000000 0.00000000 -0.05511855 -0.01022915 0.00630159 +O 0.00000000 0.00000000 3.91500711 0.02836061 0.00307447 -0.06836307 +O 1.22611940 1.22611940 1.08650458 0.02675778 0.00715488 0.06206131 +3 +Lattice="-1.0523167848587036 1.0523167848587036 -1.4892747402191162 1.0523167848587036 -1.0523167848587036 -1.4892747402191162 -7.2107672691345215 -7.2107672691345215 1.4892747402191162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.686189651489258 pbc="T T T" +F -2.44751000 -2.44751000 -1.48927498 -0.08827544 -0.09016284 -0.00031869 +F -7.16684675 -7.16684675 -1.48927498 0.09455037 0.09255528 -0.00011072 +Ne -4.80717850 -4.80717850 -0.00000021 -0.00627495 -0.00239249 0.00042945 +2 +Lattice="3.502943515777588 0.0 -0.0 0.0 3.502943515777588 -0.0 0.0 -0.0 3.502943515777588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.424879550933838 pbc="T T T" +Se 1.75147176 1.75147176 1.75147176 0.01028316 -0.00265668 0.00096094 +Br 0.00000000 0.00000000 0.00000000 -0.01028318 0.00265666 -0.00096094 +2 +Lattice="-1.6472975015640259 1.6472975015640259 -2.32962965965271 1.6472969055175781 -1.6472969055175781 -2.3296303749084473 -2.3296306133270264 -2.3296306133270264 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.416555404663086 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 0.00204182 0.01060142 0.00505977 +Pb -1.16481555 -1.16481507 -2.32963014 -0.00204185 -0.01060143 -0.00505966 +3 +Lattice="-1.2893285751342773 1.2893285751342773 -1.8234102725982666 1.2893280982971191 -1.2893280982971191 -1.8234108686447144 -7.7400383949279785 -7.740038871765137 1.8234105110168457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.511717319488525 pbc="T T T" +As -5.16002607 -5.16002607 0.00000000 0.01499058 0.02650312 0.00633297 +Ne -2.31597376 -2.31597328 -1.82341051 0.29048634 0.28660220 -0.00292189 +Ne -0.26403975 -0.26403975 0.00000000 -0.30547684 -0.31310540 -0.00341108 +3 +Lattice="-1.6919066905975342 1.6919066905975342 -2.3899364471435547 1.6919060945510864 -1.6919060945510864 -2.389937162399292 -5.13467264175415 -5.134673595428467 2.389936923980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.33371639251709 pbc="T T T" +Mg -3.44276810 -6.82658100 -0.00000037 -0.00353814 -0.00426297 0.00424855 +Bi -3.65093756 -3.65093756 0.00000000 0.12071706 0.12032883 -0.00007546 +Bi -1.48373866 -1.48373818 -2.38993692 -0.11717892 -0.11606586 -0.00417309 +3 +Lattice="-1.6918838024139404 1.6918838024139404 -2.3926753997802734 1.6918833255767822 -1.6918833255767822 -2.3926761150360107 -5.0172343254089355 -5.017234802246094 2.3926758766174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5082950592041 pbc="T T T" +Nb 1.69188333 -1.69188333 -2.39267540 0.01666074 0.00753666 0.02378131 +Te -3.88299084 -3.88299084 0.00000068 0.04558152 0.05072585 -0.01093630 +Te -1.13424385 -1.13424337 -2.39267516 -0.06224225 -0.05826250 -0.01284498 +3 +Lattice="2.994807243347168 -0.0 0.0 -0.0 2.994807243347168 0.0 -1.497403621673584 -1.497403621673584 4.545950412750244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.26468276977539 pbc="T T T" +V 1.49740362 1.49740362 1.51531649 -0.00144688 -0.01621220 0.00213383 +Tc 0.00000000 0.00000000 0.06118242 0.00248056 0.00637490 -0.38136509 +Tc 0.00000000 0.00000000 2.96945047 -0.00103366 0.00983734 0.37923104 +3 +Lattice="4.664098739624023 -0.0 -0.0 -0.0 4.664098739624023 -0.0 -2.3320493698120117 -2.3320493698120117 5.072357177734375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.347098350524902 pbc="T T T" +K 0.00000000 0.00000000 3.53053212 -0.00090005 -0.00250732 -0.21268629 +K 2.33204937 2.33204937 1.54182518 -0.00183971 -0.00147031 0.21423030 +Te 0.00000000 0.00000000 0.00000000 0.00273975 0.00397764 -0.00154402 +3 +Lattice="3.832948923110962 0.0 0.0 -0.0 3.832948923110962 0.0 -1.916474461555481 -1.916474461555481 6.864635944366455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.857112884521484 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 -0.00013397 -0.00300350 0.01191947 +I 0.00000000 0.00000000 5.04812002 -0.00143567 0.00142604 -0.12242866 +I 1.91647446 1.91647446 1.81651592 0.00156964 0.00157747 0.11050920 +3 +Lattice="3.2456064224243164 -0.0 -0.0 -0.0 3.2456064224243164 -0.0 -1.6228032112121582 -1.6228032112121582 5.833318710327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.999387741088867 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 0.00758208 0.00149181 0.01612894 +V 0.00000000 0.00000000 3.34327698 -0.00875122 0.00676442 -0.55640894 +V 1.62280321 1.62280321 2.49004149 0.00116910 -0.00825620 0.54028004 +3 +Lattice="2.698544979095459 -2.698544979095459 2.698544979095459 2.872373104095459 2.872373104095459 0.0 -2.872373104095459 -0.0 2.872373104095459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.66934585571289 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00287651 0.01271751 0.00328168 +Tc 0.29670736 -0.29670736 3.16908050 0.41463870 -0.41103059 0.39731017 +Tc 2.40183759 0.47053567 2.40183759 -0.41751522 0.39831308 -0.40059185 +3 +Lattice="3.9756240844726562 -0.0 -0.0 -0.0 3.9756240844726562 -0.0 -1.9878120422363281 -1.9878120422363281 4.913969039916992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.291234970092773 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 0.00202868 -0.00512633 0.02143761 +Sb 0.00000000 0.00000000 3.39982867 0.00056156 -0.00134045 -0.24360952 +Sb 1.98781204 1.98781204 1.51414049 -0.00259025 0.00646680 0.22217184 +3 +Lattice="1.824049472808838 -1.824049472808838 1.824049472808838 3.2168986797332764 3.2168986797332764 -0.0 -3.2168986797332764 -0.0 3.2168986797332764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.344010353088379 pbc="T T T" +Sc 0.22184891 -0.22184891 3.43874884 0.16337927 -0.16348107 0.17111263 +Sc 1.60219967 1.61469901 1.60220098 -0.16310614 0.17951222 -0.15982524 +Pd -0.00000043 0.00000043 0.00000086 -0.00027309 -0.01603113 -0.01128742 +3 +Lattice="3.4234249591827393 -0.0 0.0 0.0 3.4234249591827393 -0.0 -1.7117124795913696 -1.7117124795913696 5.037437915802002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.661357879638672 pbc="T T T" +Nd 0.00000000 0.00000000 -0.31341210 0.00424801 0.00718443 1.15326238 +Nd 0.00000000 0.00000000 3.67170477 -0.00487361 -0.00062257 -1.17102313 +Al 1.71171248 1.71171248 1.67914641 0.00062563 -0.00656187 0.01776090 +3 +Lattice="3.7550618648529053 0.0 0.0 0.0 3.7550618648529053 -0.0 -1.8775309324264526 -1.8775309324264526 4.336762428283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.539572715759277 pbc="T T T" +Ho 0.00000000 0.00000000 0.14304203 -0.00503162 -0.00397173 -0.21072030 +Ho 0.00000000 0.00000000 2.74813342 -0.00408299 -0.00378595 0.21004891 +Si 1.87753093 1.87753093 1.44558775 0.00911462 0.00775768 0.00067137 +3 +Lattice="3.0262091159820557 -0.0 -0.0 0.0 3.0262091159820557 0.0 -1.5131045579910278 -1.5131045579910278 5.362575054168701" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.472454071044922 pbc="T T T" +Ce 0.00000000 0.00000000 0.00000000 -0.00642048 -0.00766408 -0.02480159 +Cu 0.00000000 0.00000000 3.27544045 0.00258707 0.00408557 -0.14451595 +Cu 1.51310456 1.51310456 2.08713484 0.00383333 0.00357851 0.16931757 +3 +Lattice="2.998012065887451 0.0 -0.0 -0.0 2.998012065887451 -0.0 -1.4990060329437256 -1.4990060329437256 4.317602634429932" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.007837295532227 pbc="T T T" +Mn 0.00000000 0.00000000 0.00000000 0.00264433 -0.02062914 0.00017549 +Al 0.00000000 0.00000000 3.00534272 -0.00040940 0.01299266 0.06857830 +Al 1.49900603 1.49900603 1.31225967 -0.00223496 0.00763648 -0.06875381 +3 +Lattice="3.288438558578491 -0.0 0.0 -0.0 3.288438558578491 0.0 -1.6442192792892456 -1.6442192792892456 9.656332969665527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.284745216369629 pbc="T T T" +Hf 1.64421928 1.64421928 8.95796680 -0.00401384 0.00310725 -0.87354636 +Hf 0.00000000 0.00000000 7.13592100 0.00401385 -0.00310725 0.87354636 +Xe 1.64421928 1.64421928 3.21877718 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.6341562271118164 0.0 0.0 0.0 3.6341562271118164 0.0 -1.8170781135559082 -1.8170781135559082 7.187903881072998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.3961782455444336 pbc="T T T" +Cl 1.81707811 1.81707811 5.99258709 -0.00357109 0.00422227 -0.00190720 +Cl 0.00000000 0.00000000 5.98725128 -0.00609840 0.00424557 0.01675490 +Ne 1.81707811 1.81707811 2.39596725 0.00966949 -0.00846784 -0.01484770 +2 +Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.498525619506836 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 -0.00152618 -0.00155668 -0.00135977 +Au -1.41158009 -1.41158056 -1.98067141 0.00152618 0.00155668 0.00135978 +3 +Lattice="-1.5648798942565918 1.5648798942565918 -1.320430874824524 1.5648798942565918 -1.5648798942565918 -1.320430874824524 -9.73727035522461 -9.73727035522461 1.320430874824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.600839614868164 pbc="T T T" +He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ru -5.63100338 -5.63100338 0.00000000 -0.19033962 -0.18689984 -0.00359033 +Ru -4.10626745 -4.10626745 -1.32043087 0.19033968 0.18689990 0.00359033 +3 +Lattice="1.9846553802490234 -1.9846553802490234 1.9846553802490234 3.7738304138183594 3.7738304138183594 0.0 -3.7738304138183594 0.0 3.7738304138183594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.485517501831055 pbc="T T T" +Gd 1.91949606 1.85433578 1.91949606 0.01392574 0.00154869 0.00595470 +Pb 1.82629752 -1.82629609 1.82629752 0.02618467 -0.03730732 0.03089785 +Pb 0.22351953 -0.22351815 3.99734998 -0.04011041 0.03575864 -0.03685255 +3 +Lattice="1.7186259031295776 -1.7186259031295776 1.7186259031295776 3.496443748474121 3.496443748474121 0.0 -3.496443748474121 0.0 3.496443748474121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.305524826049805 pbc="T T T" +Hf 0.09785058 -0.09785058 0.09785058 -0.00241587 -0.01111990 -0.00383171 +Hf -0.11758081 0.11758081 3.37886310 -0.00481746 0.00092894 0.00084092 +Cd 1.73835683 1.75808704 1.73835683 0.00723333 0.01019104 0.00299081 +3 +Lattice="2.3836023807525635 -0.0 -0.0 0.0 2.3836023807525635 0.0 -1.1918011903762817 -1.1918011903762817 12.338167190551758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.091876983642578 pbc="T T T" +Ne 0.00000000 0.00000000 7.69374990 -0.00015377 -0.00015452 -0.06020092 +Ne 1.19180107 1.19180107 4.64441681 0.00015377 0.00015452 0.06020092 +P 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.832535743713379 1.832535743713379 -1.6349656581878662 1.832535743713379 -1.832535743713379 -1.6349656581878662 -5.548013687133789 -5.548013687133789 1.6349656581878662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.760159492492676 pbc="T T T" +Cs -3.69867659 -3.69867659 0.00000000 0.00407352 0.00909331 -0.00058893 +V -1.46460617 -1.46460617 -1.63496566 -0.11697619 -0.12084397 0.00801110 +V -0.38473320 -0.38473320 0.00000000 0.11290269 0.11175064 -0.00742209 +2 +Lattice="-1.3891373872756958 1.3891373872756958 -1.963841199874878 1.389137864112854 -1.389137864112854 -1.9638406038284302 -2.767516613006592 -2.767516613006592 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.373800277709961 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00173522 -0.00194418 -0.00000506 +Ga -1.38375807 -1.38375843 -1.96384084 -0.00173522 0.00194417 0.00000503 +2 +Lattice="3.512155532836914 0.0 -0.0 0.0 3.512155532836914 -0.0 0.0 -0.0 3.512155532836914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.027116775512695 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.02130923 -0.00678014 -0.00337775 +Ti 1.75607777 1.75607777 1.75607777 -0.02130926 0.00678015 0.00337778 +3 +Lattice="1.4707332849502563 -1.4707332849502563 1.4707332849502563 3.178264856338501 3.178264856338501 -0.0 -3.178264856338501 0.0 3.178264856338501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.124044418334961 pbc="T T T" +Zn 0.00000000 3.17826557 3.17826557 0.00972121 0.00081931 -0.00136396 +Si -0.32405499 0.32405579 2.85421062 -0.00691869 0.00058320 0.00128255 +Si 1.79478824 1.38347733 1.79478908 -0.00280250 -0.00140249 0.00008141 +3 +Lattice="2.8695056438446045 0.0 0.0 0.0 2.8695056438446045 -0.0 -1.4347528219223022 -1.4347528219223022 5.139025688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.014594078063965 pbc="T T T" +Ge 0.00000000 0.00000000 0.44840553 -0.00423057 0.00775569 -0.20388395 +Ge 0.00000000 0.00000000 2.97761106 -0.00012958 0.01525348 0.21161973 +C 1.43475282 1.43475282 1.71300828 0.00436002 -0.02300912 -0.00773604 +3 +Lattice="1.8781200647354126 -1.8781200647354126 1.8781200647354126 3.9781250953674316 3.9781250953674316 0.0 -3.9781250953674316 0.0 3.9781250953674316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.160430908203125 pbc="T T T" +Sn 1.95208180 2.02604270 1.95208180 0.00141133 0.00023234 0.00056960 +Bi 1.56509924 -1.56509984 1.56509924 -0.00151226 0.00154094 -0.00023588 +Bi 0.23905946 -0.23906010 4.21718454 0.00010093 -0.00177330 -0.00033372 +3 +Lattice="3.5547101497650146 -0.0 -0.0 -0.0 3.5547101497650146 0.0 -1.7773550748825073 -1.7773550748825073 4.539237976074219" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.174127578735352 pbc="T T T" +Li 1.77735507 1.77735507 1.51307952 0.00173605 -0.00346305 0.00845027 +As 1.77735507 1.77735507 4.20385027 -0.00158035 -0.00004728 0.09213465 +As 0.00000000 0.00000000 3.36154628 -0.00015568 0.00351034 -0.10058492 +3 +Lattice="-1.6216062307357788 1.6216062307357788 -1.6003013849258423 1.6216062307357788 -1.6216062307357788 -1.6003013849258423 -4.568068981170654 -4.568068981170654 1.6003013849258423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.861534118652344 pbc="T T T" +V -1.39272594 -1.39272594 -1.60030055 -0.18890956 -0.19089523 0.00491076 +V -0.12996447 -0.12996447 0.00000084 0.17842630 0.18332428 -0.00448408 +In -3.04537964 -3.04537964 0.00000084 0.01048324 0.00757098 -0.00042659 +3 +Lattice="3.4747087955474854 -0.0 0.0 0.0 3.4747087955474854 0.0 -1.7373543977737427 -1.7373543977737427 6.178772926330566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.52016830444336 pbc="T T T" +Ho 0.00000000 0.00000000 0.00000000 -0.01786585 -0.00066714 0.01401213 +In 0.00000000 0.00000000 4.05932665 0.00663091 0.00059621 -0.18947615 +In 1.73735440 1.73735440 2.11944652 0.01123494 0.00007093 0.17546399 +3 +Lattice="-1.7977718114852905 1.7977718114852905 -1.6884350776672363 1.7977718114852905 -1.7977718114852905 -1.6884350776672363 -4.997257709503174 -4.997257709503174 1.6884350776672363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.837087631225586 pbc="T T T" +Lu -3.33150578 -3.33150578 0.00000000 0.02016711 0.00411694 -0.00382999 +Nb -1.53068924 -1.53068924 -1.68843508 -0.63039529 -0.62139487 0.00640990 +Nb -0.13506442 -0.13506442 0.00000000 0.61022818 0.61727798 -0.00257990 +3 +Lattice="1.9307361841201782 -1.9307361841201782 1.9307361841201782 3.913054943084717 3.913054943084717 -0.0 -3.913054943084717 -0.0 3.913054943084717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.196754455566406 pbc="T T T" +Tl 1.94793010 1.96512306 1.94793010 -0.00204771 -0.00127845 0.00030858 +Pb 5.78804302 2.03806520 1.87498808 -0.04067577 0.04179056 -0.04316558 +Pb 0.03855361 -0.03855526 3.95160842 0.04272347 -0.04051211 0.04285701 +3 +Lattice="0.8944175839424133 -0.8944175839424133 0.8944175839424133 5.1408467292785645 5.1408467292785645 -0.0 -5.1408467292785645 -0.0 5.1408467292785645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.793091773986816 pbc="T T T" +He 2.01175475 3.12909126 2.01175475 -0.00215976 0.00212706 0.00875686 +O 0.74534792 -0.74534857 0.74534792 0.00055038 -0.00154909 -0.00232343 +O -0.96826756 0.96826696 4.17257881 0.00160933 -0.00057802 -0.00643352 +3 +Lattice="-1.771997332572937 1.771997332572937 -2.5064380168914795 1.7719967365264893 -1.7719967365264893 -2.506438732147217 -4.615710258483887 -4.615710735321045 2.5064382553100586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.019689559936523 pbc="T T T" +Ca -1.90036452 -1.90036392 -2.50643754 0.08640489 0.07953874 -0.00106664 +Ca -4.25391626 -4.25391579 -2.50643754 -0.08154330 -0.08847570 -0.00059691 +Pd -3.07714009 -3.07714009 0.00000071 -0.00486162 0.00893697 0.00166354 +2 +Lattice="-1.5981327295303345 1.5981327295303345 -2.2620983123779297 1.5981327295303345 -1.5981327295303345 -2.2620983123779297 -2.2623536586761475 -2.2623536586761475 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.259025573730469 pbc="T T T" +Hf -1.13117683 -1.13117683 -2.26209831 -0.00145602 -0.00088404 0.00427119 +P -1.59813273 1.59813273 -2.26209831 0.00145604 0.00088407 -0.00427127 +3 +Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261228561401367 pbc="T T T" +Bi 0.00000000 0.00000000 0.25866982 -0.00193991 -0.00278906 0.14289632 +Bi 0.00000000 0.00000000 3.86566520 -0.00193968 0.00026749 -0.14259431 +Au 1.75404441 1.75404441 2.06216741 0.00387958 0.00252157 -0.00030204 +3 +Lattice="3.6994423866271973 -3.6994423866271973 3.6994423866271973 2.700652837753296 2.700652837753296 0.0 -2.700652837753296 0.0 2.700652837753296" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.326770782470703 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 0.00236498 -0.00061559 -0.00055488 +Cl 1.97299540 -1.97299540 4.67364788 -0.00152141 0.00220430 -0.00248682 +Cl 1.72644711 0.97420573 1.72644711 -0.00084367 -0.00158873 0.00304177 +3 +Lattice="2.6872103214263916 -2.6872103214263916 2.6872103214263916 2.523963212966919 2.523963212966919 -0.0 -2.523963212966919 0.0 2.523963212966919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.194740295410156 pbc="T T T" +Ga 2.68721151 -2.68721151 2.68721151 0.00288216 -0.00292841 0.00114027 +S 1.08497572 -1.08497572 3.60893893 -0.11224365 0.11194515 -0.11547023 +S 1.60223734 0.92172587 1.60223734 0.10936141 -0.10901678 0.11432958 +3 +Lattice="1.4832998514175415 -1.4832998514175415 1.4832998514175415 3.5452218055725098 3.5452218055725098 -0.0 -3.5452218055725098 -0.0 3.5452218055725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.05108642578125 pbc="T T T" +Na 1.67617440 1.86904824 1.67617440 0.00714337 0.00130904 0.00556833 +Ta 0.09747847 -0.09747770 0.09747847 -0.11858447 0.11397313 -0.10756154 +Ta -0.29035148 0.29035223 3.25487041 0.11144111 -0.11528219 0.10199320 +2 +Lattice="-1.66298508644104 1.66298508644104 -2.351849317550659 1.6629844903945923 -1.6629844903945923 -2.3518500328063965 -2.351883888244629 -2.351883888244629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.74138355255127 pbc="T T T" +Ni 0.00000000 0.00000000 0.00000000 0.00171392 0.00170611 0.00003794 +Bi -1.17594218 -1.17594171 -2.35184956 -0.00171389 -0.00170608 -0.00003794 +3 +Lattice="-1.9777395725250244 1.9777395725250244 -2.7956724166870117 1.9777389764785767 -1.9777389764785767 -2.795673370361328 -4.191810131072998 -4.191810607910156 2.79567289352417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.595157623291016 pbc="T T T" +Sr -2.79454064 -2.79454064 0.00000000 -0.00160231 0.00000605 0.00319904 +Li -1.13589263 -1.13589203 -2.79567289 0.00092538 -0.00083316 -0.00125126 +Li -0.26137862 -0.26137862 0.00000000 0.00067693 0.00082711 -0.00194779 +3 +Lattice="1.5258982181549072 -1.5258982181549072 1.5258982181549072 3.032743215560913 3.032743215560913 0.0 -3.032743215560913 0.0 3.032743215560913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.612092971801758 pbc="T T T" +Pd 1.52589893 1.50684321 4.55864096 -0.00844901 0.00250738 0.02243318 +Ru -0.24796452 0.24796346 2.78477740 0.00660546 0.00734589 -0.00871039 +Ru 1.77386427 1.25887787 1.77386296 0.00184355 -0.00985327 -0.01372279 +3 +Lattice="3.524728536605835 -3.524728536605835 3.524728536605835 3.111316204071045 3.111316204071045 -0.0 -3.111316204071045 -0.0 3.111316204071045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.35693073272705 pbc="T T T" +As 2.21201587 0.89930159 2.21201587 0.00141657 -0.00751986 0.01524279 +I 0.29759526 -0.29759386 0.29759526 -0.05169895 0.05634868 -0.05486199 +I 1.01512051 -1.01511908 4.12643671 0.05028239 -0.04882893 0.03961915 +3 +Lattice="1.9888055324554443 -1.9888055324554443 1.9888055324554443 3.100116729736328 3.100116729736328 -0.0 -3.100116729736328 -0.0 3.100116729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.494869232177734 pbc="T T T" +Lu 1.69630790 1.40380919 1.69630790 0.00619006 0.01249655 0.00008518 +Pt 1.65733850 -1.65733814 1.65733850 -0.00804843 -0.01153315 -0.00123629 +Pt 0.62396616 -0.62396580 3.72408295 0.00185837 -0.00096329 0.00115117 +3 +Lattice="4.091007232666016 -4.091007232666016 4.091007232666016 2.8698737621307373 2.8698737621307373 0.0 -2.8698737621307373 -0.0 2.8698737621307373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.200593948364258 pbc="T T T" +Tb 0.00000000 0.00000000 0.00000000 -0.01736707 -0.01610018 0.02917856 +Se 2.30594158 -2.30594158 5.17581511 0.08910832 -0.07156408 0.06538883 +Se 1.78506541 1.08480835 1.78506541 -0.07174122 0.08766431 -0.09456733 +3 +Lattice="1.8568005561828613 -1.8568005561828613 1.8568005561828613 3.7291626930236816 3.7291626930236816 -0.0 -3.7291626930236816 -0.0 3.7291626930236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.316295623779297 pbc="T T T" +Lu 0.08217839 -0.08217839 0.08217839 0.05190186 -0.05093481 0.04293494 +Lu -0.08736494 0.08736494 3.64179778 -0.03872852 0.04402251 -0.05677090 +Mg 1.86198807 1.86717463 1.86198807 -0.01317332 0.00691232 0.01383597 +3 +Lattice="-1.6336628198623657 1.6336628198623657 -2.3144278526306152 1.6336623430252075 -1.6336623430252075 -2.3144285678863525 -3.000896453857422 -3.00089693069458 2.3144280910491943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.673052787780762 pbc="T T T" +Al -1.05979466 -1.05979419 -2.31442761 0.26482952 0.26346397 -0.00625790 +Al -2.94140100 -2.94140053 -2.31442761 -0.27115968 -0.27695727 -0.00460245 +P -2.00059772 -2.00059772 0.00000065 0.00633015 0.01349328 0.01086041 +3 +Lattice="2.4689223766326904 -2.4689223766326904 2.4689223766326904 2.3800463676452637 2.3800463676452637 -4.5000000170603016e-08 -2.3800466060638428 8.600000001024455e-08 2.3800466060638428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.145681381225586 pbc="T T T" +Al -2.12669802 -0.25334716 2.63339233 0.22778311 -0.23629364 0.24076851 +Al 0.59925413 -0.59925294 2.97929835 -0.22922410 0.23026842 -0.22659555 +B 1.61632442 0.76372337 1.61632168 0.00144105 0.00602528 -0.01417306 +2 +Lattice="5.383665084838867 0.0 0.0 0.0 5.383665084838867 0.0 0.0 0.0 5.383665084838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8188667297363281 pbc="T T T" +K 2.69183254 2.69183254 2.69183254 -0.00000000 -0.00000000 -0.00000000 +Rb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.813907265663147 -1.813907265663147 1.813907265663147 3.5155320167541504 3.5155320167541504 0.0 -3.5155320167541504 0.0 3.5155320167541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.720525741577148 pbc="T T T" +Pm 1.77648020 1.73905230 1.77648020 -0.00615302 -0.01398329 0.00276921 +Hg 1.51159048 -1.51159012 1.51159048 0.00519486 0.00855240 -0.00190925 +Hg 0.33974493 -0.33974460 3.85527706 0.00095816 0.00543090 -0.00085997 +2 +Lattice="3.509397268295288 0.0 -0.0 -0.0 3.509397268295288 0.0 0.0 0.0 3.509397268295288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.486671209335327 pbc="T T T" +Br 0.00000000 0.00000000 0.00000000 -0.00250792 -0.00296256 0.00071901 +Cl 1.75469863 1.75469863 1.75469863 0.00250793 0.00296255 -0.00071901 +3 +Lattice="2.001478433609009 -2.001478433609009 2.001478433609009 1.8236584663391113 1.8236584663391113 -0.0 -1.8236584663391113 -0.0 1.8236584663391113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.676311492919922 pbc="T T T" +Li 1.27504563 0.54861212 1.27504563 -0.00625813 0.00215170 -0.00360921 +C 1.66789854 -1.66789925 1.66789854 0.00613516 -0.00039081 -0.00032667 +C 1.06001258 -1.06001329 2.88367105 0.00012298 -0.00176080 0.00393596 +3 +Lattice="2.5233328342437744 0.0 -0.0 -0.0 2.5233328342437744 -0.0 -1.2616664171218872 -1.2616664171218872 3.637596607208252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.914710998535156 pbc="T T T" +B 0.00000000 0.00000000 1.54309750 -0.00084407 0.01168664 -0.50720447 +B 1.26166642 1.26166642 2.09449911 -0.00017420 -0.00770933 0.49534887 +F 0.00000000 0.00000000 0.00000000 0.00101828 -0.00397740 0.01185554 +3 +Lattice="1.5963488817214966 -1.5963488817214966 1.5963488817214966 3.4465866088867188 3.4465866088867188 -0.0 -3.4465866088867188 0.0 3.4465866088867188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.198060989379883 pbc="T T T" +Sr 1.68097889 1.76560807 1.68097889 0.00910213 0.01262163 0.00542935 +Mo -1.91162586 -1.53496051 4.98154736 0.02391353 -0.03392187 0.01910169 +Mo -0.02324081 0.02324109 3.42334580 -0.03301567 0.02130021 -0.02453105 +2 +Lattice="3.4020192623138428 0.0 0.0 0.0 3.4020192623138428 0.0 0.0 0.0 3.4020192623138428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.195505142211914 pbc="T T T" +Er 1.70100963 1.70100963 1.70100963 -0.00316647 -0.00259551 0.00010344 +Pt 0.00000000 0.00000000 0.00000000 0.00316644 0.00259550 -0.00010344 +3 +Lattice="-1.460927128791809 1.460927128791809 -2.065171241760254 1.4609267711639404 -1.4609267711639404 -2.065171957015991 -5.135054111480713 -5.135054588317871 2.065171480178833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.026884078979492 pbc="T T T" +Si -1.43226576 -1.43226528 -2.06517100 -0.01015767 -0.00617238 0.00092900 +Si -0.27941820 -0.27941820 0.00000058 0.00529978 0.00343813 0.00060881 +Te -3.42336893 -3.42336893 0.00000058 0.00485787 0.00273427 -0.00153786 +3 +Lattice="-1.4508538246154785 1.4508538246154785 -1.1840050220489502 1.4508538246154785 -1.4508538246154785 -1.1840050220489502 -8.31051254272461 -8.31051254272461 1.1840050220489502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.650357723236084 pbc="T T T" +Fe -5.54034281 -5.54034281 0.00000000 -0.00512755 -0.00503772 -0.00253139 +Ne -2.49544740 -2.49544740 -1.18400502 0.03924863 0.03919765 0.00123771 +Ne -0.27472520 -0.27472520 0.00000000 -0.03412109 -0.03415995 0.00129373 +3 +Lattice="1.710610032081604 -1.710610032081604 1.710610032081604 3.378950834274292 3.378950834274292 -0.0 -3.378950834274292 -0.0 3.378950834274292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.492767333984375 pbc="T T T" +Li 1.69652021 1.68242943 1.69652021 -0.00159269 -0.00748625 -0.00320497 +Hf 0.11903237 -0.11903356 0.11903237 0.01685571 -0.01543202 0.02303510 +Hf -0.10494282 0.10494163 3.27400804 -0.01526303 0.02291828 -0.01983014 +2 +Lattice="3.2805988788604736 0.0 0.0 0.0 3.2805988788604736 0.0 0.0 0.0 3.2805988788604736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.680837631225586 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 -0.00902608 -0.00827089 0.01846387 +Si 1.64029944 1.64029944 1.64029944 0.00902598 0.00827092 -0.01846384 +3 +Lattice="3.6123695373535156 0.0 -0.0 0.0 3.6123695373535156 -0.0 -1.8061847686767578 -1.8061847686767578 4.270427703857422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.886398315429688 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 -0.00095440 0.00465234 -0.00417414 +Pt 0.00000000 0.00000000 2.80596328 -0.00359040 -0.00517601 0.10232064 +Pt 1.80618477 1.80618477 1.46446419 0.00454484 0.00052368 -0.09814653 +3 +Lattice="2.761338710784912 -0.0 -0.0 -0.0 2.761338710784912 -0.0 -1.380669355392456 -1.380669355392456 3.2590973377227783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.309803009033203 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 -0.01069727 0.00976816 -0.00863660 +N 0.00000000 0.00000000 2.22282100 0.02660002 0.00486601 -0.76333243 +N 1.38066936 1.38066936 1.03627646 -0.01590215 -0.01463420 0.77196896 +3 +Lattice="-1.3835934400558472 1.3835934400558472 -1.9567283391952515 1.3835930824279785 -1.3835930824279785 -1.9567289352416992 -5.114073276519775 -5.114073276519775 1.9567286968231201" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.759963989257812 pbc="T T T" +Gd -3.58710718 -3.58710718 0.00000000 -0.16026188 -0.15407334 0.00010980 +Gd -1.52696633 -1.52696586 -1.95672870 0.16538812 0.15909864 -0.00210211 +Si 0.00000000 0.00000000 0.00000000 -0.00512628 -0.00502530 0.00199229 +3 +Lattice="3.9922072887420654 0.0 0.0 -0.0 3.9922072887420654 0.0 -1.9961036443710327 -1.9961036443710327 5.854898452758789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.067351341247559 pbc="T T T" +Tl 0.00000000 0.00000000 0.16345280 -0.00039942 0.00023249 0.00241107 +Tl 0.00000000 0.00000000 3.73981357 0.00115242 0.00141521 -0.00766307 +Te 1.99610364 1.99610364 1.95163321 -0.00075296 -0.00164770 0.00525201 +3 +Lattice="3.0798346996307373 0.0 0.0 -0.0 3.0798346996307373 0.0 -1.5399173498153687 -1.5399173498153687 3.3695383071899414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.382471084594727 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 0.00716753 0.00294897 -0.02136038 +O 0.00000000 0.00000000 2.38066912 -0.01263476 -0.00212006 -0.28111702 +O 1.53991735 1.53991735 0.98886937 0.00546714 -0.00082894 0.30247745 +3 +Lattice="1.8019949197769165 -1.8019949197769165 1.8019949197769165 3.1842873096466064 3.1842873096466064 0.0 -3.1842873096466064 0.0 3.1842873096466064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.85909652709961 pbc="T T T" +Hf 3.26971221 3.09886050 0.08542586 0.09948203 -0.10073139 0.09529494 +Hf 0.05447470 -0.05447657 3.23876286 -0.09607852 0.08573821 -0.09685372 +Tc 1.66209340 1.52219200 1.66209435 -0.00340347 0.01499318 0.00155881 +3 +Lattice="-1.8007580041885376 1.8007580041885376 -2.5463955402374268 1.8007574081420898 -1.8007574081420898 -2.546396255493164 -3.1833889484405518 -3.18338942527771 2.546395778656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.133218765258789 pbc="T T T" +Lu -2.12226057 -2.12226057 0.00000000 -0.00565581 0.00539114 -0.00675478 +Ag -1.04356563 -1.04356515 -2.54639578 0.04010399 0.03431640 0.00506582 +Ag -0.01756626 -0.01756626 0.00000000 -0.03444818 -0.03970752 0.00168895 +2 +Lattice="-1.7075783014297485 1.7075783014297485 -2.4150736331939697 1.7075777053833008 -1.7075777053833008 -2.415074348449707 -2.415231466293335 -2.415231466293335 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.90623664855957 pbc="T T T" +La -1.20761561 -1.20761514 -2.41507339 0.01568033 0.00491472 0.01059270 +Fe 0.00000034 0.00000034 0.00000068 -0.01568031 -0.00491476 -0.01059276 +3 +Lattice="-2.184462070465088 2.184462070465088 -1.9227327108383179 2.184462070465088 -2.184462070465088 -1.9227327108383179 -5.695706367492676 -5.695706367492676 1.9227327108383179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.810066223144531 pbc="T T T" +Pb -3.82855916 -3.82855916 0.00000000 0.13024889 0.12862943 0.00014177 +Pb -1.86714745 -1.86714745 -1.92273271 -0.13285588 -0.13267323 -0.00029408 +I 0.00000000 0.00000000 0.00000000 0.00260696 0.00404380 0.00015232 +3 +Lattice="-1.3983224630355835 1.3983224630355835 -1.9778587818145752 1.3983224630355835 -1.3983224630355835 -1.9778587818145752 -3.090723991394043 -3.090723991394043 1.9778587818145752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.814735412597656 pbc="T T T" +Fe -1.09884024 -1.09884024 -1.97785842 -0.26474869 -0.24672064 0.00647167 +Fe 0.06859991 0.06859991 0.00000034 0.24895635 0.26188564 -0.00610077 +As -2.06048226 -2.06048226 0.00000034 0.01579234 -0.01516500 -0.00037104 +3 +Lattice="1.9051605463027954 -1.9051605463027954 1.9051605463027954 3.683896780014038 3.683896780014038 0.0 -3.683896780014038 0.0 3.683896780014038" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.769885063171387 pbc="T T T" +Yb 0.00962954 -0.00962954 0.00962954 -0.05362539 0.04256682 -0.03535042 +Yb 0.03251255 -0.03251255 3.71640921 0.03957999 -0.04483762 0.04456646 +In 1.86301947 1.82087731 1.86301947 0.01404544 0.00227081 -0.00921604 +3 +Lattice="1.7313029766082764 -1.7313029766082764 1.7313029766082764 3.1687521934509277 3.1687521934509277 0.0 -3.1687521934509277 0.0 3.1687521934509277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.369062423706055 pbc="T T T" +Dy -0.12931752 0.12931752 -0.12931752 0.02273688 -0.04687336 0.03567736 +Dy 0.22726919 -0.22726919 3.39602137 -0.03091871 0.03450131 -0.02785137 +Be 1.63335192 1.53540027 1.63335192 0.00818182 0.01237206 -0.00782597 diff --git a/examples/fine-tuning/petmad-eval.xyz b/examples/fine-tuning/petmad-eval.xyz new file mode 100644 index 0000000000..6c04c26bfe --- /dev/null +++ b/examples/fine-tuning/petmad-eval.xyz @@ -0,0 +1,503 @@ +3 +Lattice="3.319520950317383 -0.0 0.0 -0.0 3.319520950317383 0.0 -1.6597604751586914 -1.6597604751586914 5.175168991088867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.36761474609375 pbc="T T T" +Ba 0.00000000 0.00000000 0.00000000 0.00254869 0.00081349 -0.02583824 +Ni 0.00000000 0.00000000 2.83045268 0.00004233 -0.00195145 0.33801544 +Ni 1.65976048 1.65976048 2.34471631 -0.00259107 0.00113796 -0.31217721 +3 +Lattice="1.6763279438018799 -1.6763279438018799 1.6763279438018799 3.0653350353240967 3.0653350353240967 0.0 -3.0653350353240967 0.0 3.0653350353240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.851686477661133 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 -0.00167041 -0.00600262 0.00518023 +V -0.00640725 0.00640725 3.05892777 0.09002664 -0.07164083 0.07603315 +V 1.68273520 1.38259983 1.68273520 -0.08835620 0.07764348 -0.08121338 +3 +Lattice="2.3467421531677246 -2.3467421531677246 2.3467421531677246 2.943209648132324 2.943209648132324 -0.0 -2.943209648132324 -0.0 2.943209648132324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.41228675842285 pbc="T T T" +Sm 1.76331818 1.17989302 1.76331818 0.00238018 0.00125511 0.00584184 +Os 1.95562232 0.98758882 4.89883184 -0.00562768 0.00094488 -0.00038040 +Os 0.97454631 -0.97454494 3.91775608 0.00324748 -0.00220000 -0.00546145 +3 +Lattice="2.615643262863159 0.0 0.0 0.0 2.615643262863159 0.0 -1.3078216314315796 -1.3078216314315796 8.185998916625977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.904197692871094 pbc="T T T" +Nd 0.00000000 0.00000000 0.00851967 0.00183624 0.00016571 -0.12442283 +Nd 0.00000000 0.00000000 5.44881248 -0.00445487 0.00013012 0.12025230 +Nb 1.30782163 1.30782163 2.72866607 0.00261867 -0.00029582 0.00417043 +3 +Lattice="-1.3624414205551147 1.3624414205551147 -1.926816701889038 1.3624409437179565 -1.3624409437179565 -1.9268172979354858 -4.678328037261963 -4.678328514099121 1.9268170595169067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.325990676879883 pbc="T T T" +Pm 0.00000000 0.00000000 0.00000000 -0.01573535 -0.01252676 -0.00496128 +Os -2.94064498 -2.94064498 0.00000000 -0.47692978 -0.46784067 0.00427315 +Os -1.73768353 -1.73768306 -1.92681706 0.49266517 0.48036736 0.00068809 +3 +Lattice="3.761378526687622 0.0 0.0 0.0 3.761378526687622 -0.0 -1.880689263343811 -1.880689263343811 4.919428825378418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.595087051391602 pbc="T T T" +Er 0.00000000 0.00000000 0.12345934 -0.00362628 -0.00170778 -0.15157741 +Er 0.00000000 0.00000000 3.15616059 -0.00134597 0.00796000 0.13676029 +Al 1.88068926 1.88068926 1.63980997 0.00497225 -0.00625223 0.01481714 +3 +Lattice="2.9061434268951416 0.0 -0.0 0.0 2.9061434268951416 0.0 -1.4530717134475708 -1.4530717134475708 5.716741561889648" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.757186889648438 pbc="T T T" +Tc 0.00000000 0.00000000 3.57362080 0.00235311 -0.00576541 0.92804492 +Tc 1.45307171 1.45307171 2.14312077 -0.00474287 0.00464450 -0.91774070 +Hg 0.00000000 0.00000000 0.00000000 0.00238967 0.00112095 -0.01030417 +3 +Lattice="3.4914979934692383 -0.0 0.0 -0.0 3.4914979934692383 0.0 -1.7457489967346191 -1.7457489967346191 11.585183143615723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.1195812225341797 pbc="T T T" +Ti 1.74574900 1.74574900 3.86172724 -0.00000000 -0.00000000 -0.00000000 +Xe 1.74574900 1.74574900 11.48392296 -0.00139644 0.00029709 0.06403714 +Xe 0.00000000 0.00000000 7.82471466 0.00139643 -0.00029710 -0.06403714 +3 +Lattice="3.211198568344116 0.0 0.0 -0.0 3.211198568344116 0.0 -1.605599284172058 -1.605599284172058 4.179919242858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.994468688964844 pbc="T T T" +Ga 0.00000000 0.00000000 2.81231427 -0.00125027 -0.00053038 -0.03754452 +Ga 1.60559928 1.60559928 1.36760509 -0.00060181 0.00464401 0.04169902 +Re 0.00000000 0.00000000 0.00000000 0.00185215 -0.00411358 -0.00415446 +3 +Lattice="1.36557137966156 -1.36557137966156 1.36557137966156 3.0807220935821533 3.0807220935821533 0.0 -3.0807220935821533 -0.0 3.0807220935821533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579692840576172 pbc="T T T" +Li -0.34412110 0.34412110 2.73660088 -0.00000700 -0.01349324 0.00288467 +Li 1.70969307 1.37102890 1.70969307 -0.00349648 -0.01117134 0.00318454 +Ru 0.00000032 -0.00000032 0.00000032 0.00350346 0.02466454 -0.00606922 +3 +Lattice="3.1958072185516357 -0.0 0.0 -0.0 3.1958072185516357 0.0 -1.5979036092758179 -1.5979036092758179 6.452485084533691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.807910919189453 pbc="T T T" +La 0.00000000 0.00000000 0.68816441 0.01522785 -0.01391263 -1.58324087 +La 0.00000000 0.00000000 3.61349249 0.00996241 -0.03412381 1.63759792 +N 1.59790361 1.59790361 2.15082836 -0.02519029 0.04803637 -0.05435707 +2 +Lattice="-2.094250440597534 2.094250440597534 -1.6390308141708374 2.094250440597534 -2.094250440597534 -1.6390308141708374 -3.895812511444092 -3.895812511444092 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.463149070739746 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00467514 0.00325522 -0.00069749 +Xe -1.94790626 -1.94790626 -1.63903081 -0.00467514 -0.00325522 0.00069755 +2 +Lattice="3.8298025131225586 0.0 0.0 0.0 3.8298025131225586 0.0 0.0 0.0 3.8298025131225586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.852752685546875 pbc="T T T" +Gd 1.91490126 1.91490126 1.91490126 -0.00128347 -0.00026886 0.00389313 +Bi 0.00000000 0.00000000 0.00000000 0.00128344 0.00026885 -0.00389312 +2 +Lattice="3.1887214183807373 -0.0 -0.0 0.0 3.1887214183807373 0.0 0.0 0.0 3.1887214183807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.489465713500977 pbc="T T T" +Sc 1.59436071 1.59436071 1.59436071 0.00708140 0.00201560 0.00271508 +Ir 0.00000000 0.00000000 0.00000000 -0.00708148 -0.00201562 -0.00271511 +3 +Lattice="3.5827956199645996 -0.0 -0.0 -0.0 3.5827956199645996 -0.0 -1.7913978099822998 -1.7913978099822998 11.410103797912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2916769981384277 pbc="T T T" +Ca 3.58279562 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +He 0.00000000 0.00000000 6.51818323 0.00091272 -0.00037105 0.00520520 +He 1.79139781 1.79139781 4.89192104 -0.00091272 0.00037105 -0.00520520 +2 +Lattice="-2.0449814796447754 2.0449814796447754 -2.8920793533325195 2.0449821949005127 -2.0449821949005127 -2.892078399658203 -3.3924431800842285 -3.3924431800842285 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.1862001419067383 pbc="T T T" +Rb 0.00000000 0.00000000 0.00000000 -0.00303620 -0.00449856 0.00629166 +Tl -1.69622135 -1.69622195 -2.89207888 0.00303619 0.00449856 -0.00629166 +3 +Lattice="1.5118452310562134 -1.5118452310562134 1.5118452310562134 2.938154458999634 2.938154458999634 0.0 -2.938154458999634 0.0 2.938154458999634" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.104015350341797 pbc="T T T" +Cu 1.48333347 1.45482075 1.48333323 0.00618835 0.00814831 0.00435158 +Rh 0.10055076 2.83760357 3.03870511 -0.07540940 0.07013245 -0.07574922 +Rh -0.07203829 0.07203803 2.86611605 0.06922109 -0.07828074 0.07139766 +3 +Lattice="-1.7052899599075317 1.7052899599075317 -1.7040033340454102 1.7052899599075317 -1.7052899599075317 -1.7040033340454102 -4.672766208648682 -4.672766208648682 1.7040033340454102" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.707721710205078 pbc="T T T" +Sb 0.00000000 0.00000000 -3.40800595 0.00483587 0.01071272 0.00402948 +W -3.01101923 -3.01101923 0.00000089 -0.39269876 -0.40375197 0.02148262 +W -1.66174710 -1.66174710 -1.70400250 0.38786292 0.39303926 -0.02551186 +3 +Lattice="3.3517515659332275 0.0 -0.0 0.0 3.3517515659332275 -0.0 -1.6758757829666138 -1.6758757829666138 7.028389930725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.061310768127441 pbc="T T T" +Ni 1.67587578 1.67587578 2.34279656 0.00083450 0.00533068 -0.00134326 +I 0.00000000 0.00000000 0.67538095 -0.00251518 -0.00231466 0.10822685 +I 0.00000000 0.00000000 4.01021242 0.00168058 -0.00301597 -0.10688359 +3 +Lattice="1.8006020784378052 -1.8006020784378052 1.8006020784378052 2.34724497795105 2.34724497795105 -0.0 -2.34724497795105 0.0 2.34724497795105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.936214447021484 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 -0.00216116 -0.00005418 -0.00451989 +O 0.67670715 -0.67670715 3.02395225 -0.54881322 0.55340952 -0.55922985 +O 1.12389493 1.22335017 1.12389493 0.55097437 -0.55335528 0.56374979 +3 +Lattice="-1.6204107999801636 1.6204107999801636 -1.3408786058425903 1.6204107999801636 -1.6204107999801636 -1.3408786058425903 -4.775290489196777 -4.775290489196777 1.3408786058425903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.893325805664062 pbc="T T T" +Li -3.15488005 -6.39570093 0.00000000 -0.00791633 -0.00361417 0.00041236 +Ir -3.20120883 -3.20120835 0.00000000 -0.25614151 -0.26188663 -0.00406233 +Ir -1.57408226 -1.57408178 -1.34087861 0.26405782 0.26550078 0.00364995 +3 +Lattice="3.231633424758911 -0.0 -0.0 -0.0 3.231633424758911 -0.0 -1.6158167123794556 -1.6158167123794556 6.766179084777832" Properties=species:S:1:pos:R:3:forces:R:3 energy=29.997577667236328 pbc="T T T" +Ce 0.00000000 0.00000000 4.53303337 -0.00127657 -0.00631766 0.13999920 +Ce 1.61581671 1.61581671 2.23314571 -0.00188581 -0.00398822 -0.12236759 +Pr 0.00000000 0.00000000 0.00000000 0.00316238 0.01030588 -0.01763160 +3 +Lattice="2.4588935375213623 -2.4588935375213623 2.4588935375213623 1.9361118078231812 1.9361118078231812 -0.0 -1.9361118078231812 -0.0 1.9361118078231812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.496251106262207 pbc="T T T" +Zn 1.93611264 1.93611264 0.00000000 0.01025406 0.00265358 -0.00585596 +H 1.24440885 -1.24440718 3.18051982 0.11467421 -0.12368505 0.11946861 +H 1.21448624 0.72162718 1.21448541 -0.12492825 0.12103148 -0.11361261 +3 +Lattice="1.831897497177124 -1.831897497177124 1.831897497177124 4.696647644042969 4.696647644042969 0.0 -4.696647644042969 0.0 4.696647644042969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0916061401367188 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 0.00491355 -0.00488781 -0.01385092 +Kr 0.18029770 -0.18029770 4.87694550 -0.00071574 0.00119320 0.00815650 +Kr 1.65159976 3.04504800 1.65159976 -0.00419782 0.00369462 0.00569442 +3 +Lattice="1.779396653175354 -1.779396653175354 1.779396653175354 4.457633972167969 4.457633972167969 0.0 -4.457633972167969 -0.0 4.457633972167969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.09858512878417969 pbc="T T T" +Ar -1.48587751 1.48587751 2.97175622 0.00101507 0.00409086 -0.00136352 +Ar 1.48587763 2.97175622 1.48587739 -0.00120168 0.00423700 0.00081045 +Cd 0.00000011 -0.00000011 -0.00000022 0.00018665 -0.00832786 0.00055306 +3 +Lattice="3.5499796867370605 -0.0 0.0 -0.0 3.5499796867370605 0.0 -1.7749898433685303 -1.7749898433685303 6.062854766845703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.492650032043457 pbc="T T T" +Sn 0.00000000 0.00000000 0.00000000 -0.00440975 0.00017945 0.00538148 +Cl 0.00000000 0.00000000 4.46172476 0.00202215 0.00046213 0.03853246 +Cl 1.77498984 1.77498984 1.60112989 0.00238761 -0.00064157 -0.04391387 +3 +Lattice="3.544924020767212 -0.0 0.0 0.0 3.544924020767212 0.0 -1.772462010383606 -1.772462010383606 9.5029296875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.346993446350098 pbc="T T T" +Sn 0.00000000 0.00000000 5.71283197 -0.00654400 0.00143660 -0.07241095 +Sn 1.77246201 1.77246201 3.79009795 0.00654399 -0.00143660 0.07241095 +Xe 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="-1.5163036584854126 1.5163036584854126 -2.144376516342163 1.5163031816482544 -1.5163031816482544 -2.1443772315979004 -2.1443769931793213 -2.1443769931793213 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.710783004760742 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 0.00783104 0.00960289 0.00059205 +Rh -1.07218874 -1.07218826 -2.14437675 -0.00783108 -0.00960287 -0.00059202 +3 +Lattice="-1.541791319847107 1.541791319847107 -2.1804919242858887 1.5417908430099487 -1.5417908430099487 -2.180492639541626 -2.9804394245147705 -2.9804399013519287 2.180492401123047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.280710220336914 pbc="T T T" +Hf -1.98695898 -1.98695898 0.00000000 0.00637313 0.00747368 -0.00563099 +Co -0.97011364 -0.97011316 -2.18049240 0.36737552 0.37415472 0.00425964 +Co -0.02336485 -0.02336485 0.00000000 -0.37374857 -0.38162839 0.00137129 +3 +Lattice="2.4522387981414795 -0.0 0.0 -0.0 2.4522387981414795 0.0 -1.2261193990707397 -1.2261193990707397 5.001511573791504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.404237747192383 pbc="T T T" +V 0.00000000 0.00000000 0.00000000 -0.05511855 -0.01022915 0.00630159 +O 0.00000000 0.00000000 3.91500711 0.02836061 0.00307447 -0.06836307 +O 1.22611940 1.22611940 1.08650458 0.02675778 0.00715488 0.06206131 +3 +Lattice="-1.0523167848587036 1.0523167848587036 -1.4892747402191162 1.0523167848587036 -1.0523167848587036 -1.4892747402191162 -7.2107672691345215 -7.2107672691345215 1.4892747402191162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.686189651489258 pbc="T T T" +F -2.44751000 -2.44751000 -1.48927498 -0.08827544 -0.09016284 -0.00031869 +F -7.16684675 -7.16684675 -1.48927498 0.09455037 0.09255528 -0.00011072 +Ne -4.80717850 -4.80717850 -0.00000021 -0.00627495 -0.00239249 0.00042945 +2 +Lattice="3.502943515777588 0.0 -0.0 0.0 3.502943515777588 -0.0 0.0 -0.0 3.502943515777588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.424879550933838 pbc="T T T" +Se 1.75147176 1.75147176 1.75147176 0.01028316 -0.00265668 0.00096094 +Br 0.00000000 0.00000000 0.00000000 -0.01028318 0.00265666 -0.00096094 +2 +Lattice="-1.6472975015640259 1.6472975015640259 -2.32962965965271 1.6472969055175781 -1.6472969055175781 -2.3296303749084473 -2.3296306133270264 -2.3296306133270264 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.416555404663086 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 0.00204182 0.01060142 0.00505977 +Pb -1.16481555 -1.16481507 -2.32963014 -0.00204185 -0.01060143 -0.00505966 +3 +Lattice="-1.2893285751342773 1.2893285751342773 -1.8234102725982666 1.2893280982971191 -1.2893280982971191 -1.8234108686447144 -7.7400383949279785 -7.740038871765137 1.8234105110168457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.511717319488525 pbc="T T T" +As -5.16002607 -5.16002607 0.00000000 0.01499058 0.02650312 0.00633297 +Ne -2.31597376 -2.31597328 -1.82341051 0.29048634 0.28660220 -0.00292189 +Ne -0.26403975 -0.26403975 0.00000000 -0.30547684 -0.31310540 -0.00341108 +3 +Lattice="-1.6919066905975342 1.6919066905975342 -2.3899364471435547 1.6919060945510864 -1.6919060945510864 -2.389937162399292 -5.13467264175415 -5.134673595428467 2.389936923980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.33371639251709 pbc="T T T" +Mg -3.44276810 -6.82658100 -0.00000037 -0.00353814 -0.00426297 0.00424855 +Bi -3.65093756 -3.65093756 0.00000000 0.12071706 0.12032883 -0.00007546 +Bi -1.48373866 -1.48373818 -2.38993692 -0.11717892 -0.11606586 -0.00417309 +3 +Lattice="-1.6918838024139404 1.6918838024139404 -2.3926753997802734 1.6918833255767822 -1.6918833255767822 -2.3926761150360107 -5.0172343254089355 -5.017234802246094 2.3926758766174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5082950592041 pbc="T T T" +Nb 1.69188333 -1.69188333 -2.39267540 0.01666074 0.00753666 0.02378131 +Te -3.88299084 -3.88299084 0.00000068 0.04558152 0.05072585 -0.01093630 +Te -1.13424385 -1.13424337 -2.39267516 -0.06224225 -0.05826250 -0.01284498 +3 +Lattice="2.994807243347168 -0.0 0.0 -0.0 2.994807243347168 0.0 -1.497403621673584 -1.497403621673584 4.545950412750244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.26468276977539 pbc="T T T" +V 1.49740362 1.49740362 1.51531649 -0.00144688 -0.01621220 0.00213383 +Tc 0.00000000 0.00000000 0.06118242 0.00248056 0.00637490 -0.38136509 +Tc 0.00000000 0.00000000 2.96945047 -0.00103366 0.00983734 0.37923104 +3 +Lattice="4.664098739624023 -0.0 -0.0 -0.0 4.664098739624023 -0.0 -2.3320493698120117 -2.3320493698120117 5.072357177734375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.347098350524902 pbc="T T T" +K 0.00000000 0.00000000 3.53053212 -0.00090005 -0.00250732 -0.21268629 +K 2.33204937 2.33204937 1.54182518 -0.00183971 -0.00147031 0.21423030 +Te 0.00000000 0.00000000 0.00000000 0.00273975 0.00397764 -0.00154402 +3 +Lattice="3.832948923110962 0.0 0.0 -0.0 3.832948923110962 0.0 -1.916474461555481 -1.916474461555481 6.864635944366455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.857112884521484 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 -0.00013397 -0.00300350 0.01191947 +I 0.00000000 0.00000000 5.04812002 -0.00143567 0.00142604 -0.12242866 +I 1.91647446 1.91647446 1.81651592 0.00156964 0.00157747 0.11050920 +3 +Lattice="3.2456064224243164 -0.0 -0.0 -0.0 3.2456064224243164 -0.0 -1.6228032112121582 -1.6228032112121582 5.833318710327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.999387741088867 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 0.00758208 0.00149181 0.01612894 +V 0.00000000 0.00000000 3.34327698 -0.00875122 0.00676442 -0.55640894 +V 1.62280321 1.62280321 2.49004149 0.00116910 -0.00825620 0.54028004 +3 +Lattice="2.698544979095459 -2.698544979095459 2.698544979095459 2.872373104095459 2.872373104095459 0.0 -2.872373104095459 -0.0 2.872373104095459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.66934585571289 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00287651 0.01271751 0.00328168 +Tc 0.29670736 -0.29670736 3.16908050 0.41463870 -0.41103059 0.39731017 +Tc 2.40183759 0.47053567 2.40183759 -0.41751522 0.39831308 -0.40059185 +3 +Lattice="3.9756240844726562 -0.0 -0.0 -0.0 3.9756240844726562 -0.0 -1.9878120422363281 -1.9878120422363281 4.913969039916992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.291234970092773 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 0.00202868 -0.00512633 0.02143761 +Sb 0.00000000 0.00000000 3.39982867 0.00056156 -0.00134045 -0.24360952 +Sb 1.98781204 1.98781204 1.51414049 -0.00259025 0.00646680 0.22217184 +3 +Lattice="1.824049472808838 -1.824049472808838 1.824049472808838 3.2168986797332764 3.2168986797332764 -0.0 -3.2168986797332764 -0.0 3.2168986797332764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.344010353088379 pbc="T T T" +Sc 0.22184891 -0.22184891 3.43874884 0.16337927 -0.16348107 0.17111263 +Sc 1.60219967 1.61469901 1.60220098 -0.16310614 0.17951222 -0.15982524 +Pd -0.00000043 0.00000043 0.00000086 -0.00027309 -0.01603113 -0.01128742 +3 +Lattice="3.4234249591827393 -0.0 0.0 0.0 3.4234249591827393 -0.0 -1.7117124795913696 -1.7117124795913696 5.037437915802002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.661357879638672 pbc="T T T" +Nd 0.00000000 0.00000000 -0.31341210 0.00424801 0.00718443 1.15326238 +Nd 0.00000000 0.00000000 3.67170477 -0.00487361 -0.00062257 -1.17102313 +Al 1.71171248 1.71171248 1.67914641 0.00062563 -0.00656187 0.01776090 +3 +Lattice="3.7550618648529053 0.0 0.0 0.0 3.7550618648529053 -0.0 -1.8775309324264526 -1.8775309324264526 4.336762428283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.539572715759277 pbc="T T T" +Ho 0.00000000 0.00000000 0.14304203 -0.00503162 -0.00397173 -0.21072030 +Ho 0.00000000 0.00000000 2.74813342 -0.00408299 -0.00378595 0.21004891 +Si 1.87753093 1.87753093 1.44558775 0.00911462 0.00775768 0.00067137 +3 +Lattice="3.0262091159820557 -0.0 -0.0 0.0 3.0262091159820557 0.0 -1.5131045579910278 -1.5131045579910278 5.362575054168701" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.472454071044922 pbc="T T T" +Ce 0.00000000 0.00000000 0.00000000 -0.00642048 -0.00766408 -0.02480159 +Cu 0.00000000 0.00000000 3.27544045 0.00258707 0.00408557 -0.14451595 +Cu 1.51310456 1.51310456 2.08713484 0.00383333 0.00357851 0.16931757 +3 +Lattice="2.998012065887451 0.0 -0.0 -0.0 2.998012065887451 -0.0 -1.4990060329437256 -1.4990060329437256 4.317602634429932" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.007837295532227 pbc="T T T" +Mn 0.00000000 0.00000000 0.00000000 0.00264433 -0.02062914 0.00017549 +Al 0.00000000 0.00000000 3.00534272 -0.00040940 0.01299266 0.06857830 +Al 1.49900603 1.49900603 1.31225967 -0.00223496 0.00763648 -0.06875381 +3 +Lattice="3.288438558578491 -0.0 0.0 -0.0 3.288438558578491 0.0 -1.6442192792892456 -1.6442192792892456 9.656332969665527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.284745216369629 pbc="T T T" +Hf 1.64421928 1.64421928 8.95796680 -0.00401384 0.00310725 -0.87354636 +Hf 0.00000000 0.00000000 7.13592100 0.00401385 -0.00310725 0.87354636 +Xe 1.64421928 1.64421928 3.21877718 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.6341562271118164 0.0 0.0 0.0 3.6341562271118164 0.0 -1.8170781135559082 -1.8170781135559082 7.187903881072998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.3961782455444336 pbc="T T T" +Cl 1.81707811 1.81707811 5.99258709 -0.00357109 0.00422227 -0.00190720 +Cl 0.00000000 0.00000000 5.98725128 -0.00609840 0.00424557 0.01675490 +Ne 1.81707811 1.81707811 2.39596725 0.00966949 -0.00846784 -0.01484770 +2 +Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.498525619506836 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 -0.00152618 -0.00155668 -0.00135977 +Au -1.41158009 -1.41158056 -1.98067141 0.00152618 0.00155668 0.00135978 +3 +Lattice="-1.5648798942565918 1.5648798942565918 -1.320430874824524 1.5648798942565918 -1.5648798942565918 -1.320430874824524 -9.73727035522461 -9.73727035522461 1.320430874824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.600839614868164 pbc="T T T" +He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ru -5.63100338 -5.63100338 0.00000000 -0.19033962 -0.18689984 -0.00359033 +Ru -4.10626745 -4.10626745 -1.32043087 0.19033968 0.18689990 0.00359033 +3 +Lattice="1.9846553802490234 -1.9846553802490234 1.9846553802490234 3.7738304138183594 3.7738304138183594 0.0 -3.7738304138183594 0.0 3.7738304138183594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.485517501831055 pbc="T T T" +Gd 1.91949606 1.85433578 1.91949606 0.01392574 0.00154869 0.00595470 +Pb 1.82629752 -1.82629609 1.82629752 0.02618467 -0.03730732 0.03089785 +Pb 0.22351953 -0.22351815 3.99734998 -0.04011041 0.03575864 -0.03685255 +3 +Lattice="1.7186259031295776 -1.7186259031295776 1.7186259031295776 3.496443748474121 3.496443748474121 0.0 -3.496443748474121 0.0 3.496443748474121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.305524826049805 pbc="T T T" +Hf 0.09785058 -0.09785058 0.09785058 -0.00241587 -0.01111990 -0.00383171 +Hf -0.11758081 0.11758081 3.37886310 -0.00481746 0.00092894 0.00084092 +Cd 1.73835683 1.75808704 1.73835683 0.00723333 0.01019104 0.00299081 +3 +Lattice="2.3836023807525635 -0.0 -0.0 0.0 2.3836023807525635 0.0 -1.1918011903762817 -1.1918011903762817 12.338167190551758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.091876983642578 pbc="T T T" +Ne 0.00000000 0.00000000 7.69374990 -0.00015377 -0.00015452 -0.06020092 +Ne 1.19180107 1.19180107 4.64441681 0.00015377 0.00015452 0.06020092 +P 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-1.832535743713379 1.832535743713379 -1.6349656581878662 1.832535743713379 -1.832535743713379 -1.6349656581878662 -5.548013687133789 -5.548013687133789 1.6349656581878662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.760159492492676 pbc="T T T" +Cs -3.69867659 -3.69867659 0.00000000 0.00407352 0.00909331 -0.00058893 +V -1.46460617 -1.46460617 -1.63496566 -0.11697619 -0.12084397 0.00801110 +V -0.38473320 -0.38473320 0.00000000 0.11290269 0.11175064 -0.00742209 +2 +Lattice="-1.3891373872756958 1.3891373872756958 -1.963841199874878 1.389137864112854 -1.389137864112854 -1.9638406038284302 -2.767516613006592 -2.767516613006592 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.373800277709961 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00173522 -0.00194418 -0.00000506 +Ga -1.38375807 -1.38375843 -1.96384084 -0.00173522 0.00194417 0.00000503 +2 +Lattice="3.512155532836914 0.0 -0.0 0.0 3.512155532836914 -0.0 0.0 -0.0 3.512155532836914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.027116775512695 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.02130923 -0.00678014 -0.00337775 +Ti 1.75607777 1.75607777 1.75607777 -0.02130926 0.00678015 0.00337778 +3 +Lattice="1.4707332849502563 -1.4707332849502563 1.4707332849502563 3.178264856338501 3.178264856338501 -0.0 -3.178264856338501 0.0 3.178264856338501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.124044418334961 pbc="T T T" +Zn 0.00000000 3.17826557 3.17826557 0.00972121 0.00081931 -0.00136396 +Si -0.32405499 0.32405579 2.85421062 -0.00691869 0.00058320 0.00128255 +Si 1.79478824 1.38347733 1.79478908 -0.00280250 -0.00140249 0.00008141 +3 +Lattice="2.8695056438446045 0.0 0.0 0.0 2.8695056438446045 -0.0 -1.4347528219223022 -1.4347528219223022 5.139025688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.014594078063965 pbc="T T T" +Ge 0.00000000 0.00000000 0.44840553 -0.00423057 0.00775569 -0.20388395 +Ge 0.00000000 0.00000000 2.97761106 -0.00012958 0.01525348 0.21161973 +C 1.43475282 1.43475282 1.71300828 0.00436002 -0.02300912 -0.00773604 +3 +Lattice="1.8781200647354126 -1.8781200647354126 1.8781200647354126 3.9781250953674316 3.9781250953674316 0.0 -3.9781250953674316 0.0 3.9781250953674316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.160430908203125 pbc="T T T" +Sn 1.95208180 2.02604270 1.95208180 0.00141133 0.00023234 0.00056960 +Bi 1.56509924 -1.56509984 1.56509924 -0.00151226 0.00154094 -0.00023588 +Bi 0.23905946 -0.23906010 4.21718454 0.00010093 -0.00177330 -0.00033372 +3 +Lattice="3.5547101497650146 -0.0 -0.0 -0.0 3.5547101497650146 0.0 -1.7773550748825073 -1.7773550748825073 4.539237976074219" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.174127578735352 pbc="T T T" +Li 1.77735507 1.77735507 1.51307952 0.00173605 -0.00346305 0.00845027 +As 1.77735507 1.77735507 4.20385027 -0.00158035 -0.00004728 0.09213465 +As 0.00000000 0.00000000 3.36154628 -0.00015568 0.00351034 -0.10058492 +3 +Lattice="-1.6216062307357788 1.6216062307357788 -1.6003013849258423 1.6216062307357788 -1.6216062307357788 -1.6003013849258423 -4.568068981170654 -4.568068981170654 1.6003013849258423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.861534118652344 pbc="T T T" +V -1.39272594 -1.39272594 -1.60030055 -0.18890956 -0.19089523 0.00491076 +V -0.12996447 -0.12996447 0.00000084 0.17842630 0.18332428 -0.00448408 +In -3.04537964 -3.04537964 0.00000084 0.01048324 0.00757098 -0.00042659 +3 +Lattice="3.4747087955474854 -0.0 0.0 0.0 3.4747087955474854 0.0 -1.7373543977737427 -1.7373543977737427 6.178772926330566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.52016830444336 pbc="T T T" +Ho 0.00000000 0.00000000 0.00000000 -0.01786585 -0.00066714 0.01401213 +In 0.00000000 0.00000000 4.05932665 0.00663091 0.00059621 -0.18947615 +In 1.73735440 1.73735440 2.11944652 0.01123494 0.00007093 0.17546399 +3 +Lattice="-1.7977718114852905 1.7977718114852905 -1.6884350776672363 1.7977718114852905 -1.7977718114852905 -1.6884350776672363 -4.997257709503174 -4.997257709503174 1.6884350776672363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.837087631225586 pbc="T T T" +Lu -3.33150578 -3.33150578 0.00000000 0.02016711 0.00411694 -0.00382999 +Nb -1.53068924 -1.53068924 -1.68843508 -0.63039529 -0.62139487 0.00640990 +Nb -0.13506442 -0.13506442 0.00000000 0.61022818 0.61727798 -0.00257990 +3 +Lattice="1.9307361841201782 -1.9307361841201782 1.9307361841201782 3.913054943084717 3.913054943084717 -0.0 -3.913054943084717 -0.0 3.913054943084717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.196754455566406 pbc="T T T" +Tl 1.94793010 1.96512306 1.94793010 -0.00204771 -0.00127845 0.00030858 +Pb 5.78804302 2.03806520 1.87498808 -0.04067577 0.04179056 -0.04316558 +Pb 0.03855361 -0.03855526 3.95160842 0.04272347 -0.04051211 0.04285701 +3 +Lattice="0.8944175839424133 -0.8944175839424133 0.8944175839424133 5.1408467292785645 5.1408467292785645 -0.0 -5.1408467292785645 -0.0 5.1408467292785645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.793091773986816 pbc="T T T" +He 2.01175475 3.12909126 2.01175475 -0.00215976 0.00212706 0.00875686 +O 0.74534792 -0.74534857 0.74534792 0.00055038 -0.00154909 -0.00232343 +O -0.96826756 0.96826696 4.17257881 0.00160933 -0.00057802 -0.00643352 +3 +Lattice="-1.771997332572937 1.771997332572937 -2.5064380168914795 1.7719967365264893 -1.7719967365264893 -2.506438732147217 -4.615710258483887 -4.615710735321045 2.5064382553100586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.019689559936523 pbc="T T T" +Ca -1.90036452 -1.90036392 -2.50643754 0.08640489 0.07953874 -0.00106664 +Ca -4.25391626 -4.25391579 -2.50643754 -0.08154330 -0.08847570 -0.00059691 +Pd -3.07714009 -3.07714009 0.00000071 -0.00486162 0.00893697 0.00166354 +2 +Lattice="-1.5981327295303345 1.5981327295303345 -2.2620983123779297 1.5981327295303345 -1.5981327295303345 -2.2620983123779297 -2.2623536586761475 -2.2623536586761475 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.259025573730469 pbc="T T T" +Hf -1.13117683 -1.13117683 -2.26209831 -0.00145602 -0.00088404 0.00427119 +P -1.59813273 1.59813273 -2.26209831 0.00145604 0.00088407 -0.00427127 +3 +Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261228561401367 pbc="T T T" +Bi 0.00000000 0.00000000 0.25866982 -0.00193991 -0.00278906 0.14289632 +Bi 0.00000000 0.00000000 3.86566520 -0.00193968 0.00026749 -0.14259431 +Au 1.75404441 1.75404441 2.06216741 0.00387958 0.00252157 -0.00030204 +3 +Lattice="3.6994423866271973 -3.6994423866271973 3.6994423866271973 2.700652837753296 2.700652837753296 0.0 -2.700652837753296 0.0 2.700652837753296" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.326770782470703 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 0.00236498 -0.00061559 -0.00055488 +Cl 1.97299540 -1.97299540 4.67364788 -0.00152141 0.00220430 -0.00248682 +Cl 1.72644711 0.97420573 1.72644711 -0.00084367 -0.00158873 0.00304177 +3 +Lattice="2.6872103214263916 -2.6872103214263916 2.6872103214263916 2.523963212966919 2.523963212966919 -0.0 -2.523963212966919 0.0 2.523963212966919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.194740295410156 pbc="T T T" +Ga 2.68721151 -2.68721151 2.68721151 0.00288216 -0.00292841 0.00114027 +S 1.08497572 -1.08497572 3.60893893 -0.11224365 0.11194515 -0.11547023 +S 1.60223734 0.92172587 1.60223734 0.10936141 -0.10901678 0.11432958 +3 +Lattice="1.4832998514175415 -1.4832998514175415 1.4832998514175415 3.5452218055725098 3.5452218055725098 -0.0 -3.5452218055725098 -0.0 3.5452218055725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.05108642578125 pbc="T T T" +Na 1.67617440 1.86904824 1.67617440 0.00714337 0.00130904 0.00556833 +Ta 0.09747847 -0.09747770 0.09747847 -0.11858447 0.11397313 -0.10756154 +Ta -0.29035148 0.29035223 3.25487041 0.11144111 -0.11528219 0.10199320 +2 +Lattice="-1.66298508644104 1.66298508644104 -2.351849317550659 1.6629844903945923 -1.6629844903945923 -2.3518500328063965 -2.351883888244629 -2.351883888244629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.74138355255127 pbc="T T T" +Ni 0.00000000 0.00000000 0.00000000 0.00171392 0.00170611 0.00003794 +Bi -1.17594218 -1.17594171 -2.35184956 -0.00171389 -0.00170608 -0.00003794 +3 +Lattice="-1.9777395725250244 1.9777395725250244 -2.7956724166870117 1.9777389764785767 -1.9777389764785767 -2.795673370361328 -4.191810131072998 -4.191810607910156 2.79567289352417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.595157623291016 pbc="T T T" +Sr -2.79454064 -2.79454064 0.00000000 -0.00160231 0.00000605 0.00319904 +Li -1.13589263 -1.13589203 -2.79567289 0.00092538 -0.00083316 -0.00125126 +Li -0.26137862 -0.26137862 0.00000000 0.00067693 0.00082711 -0.00194779 +3 +Lattice="1.5258982181549072 -1.5258982181549072 1.5258982181549072 3.032743215560913 3.032743215560913 0.0 -3.032743215560913 0.0 3.032743215560913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.612092971801758 pbc="T T T" +Pd 1.52589893 1.50684321 4.55864096 -0.00844901 0.00250738 0.02243318 +Ru -0.24796452 0.24796346 2.78477740 0.00660546 0.00734589 -0.00871039 +Ru 1.77386427 1.25887787 1.77386296 0.00184355 -0.00985327 -0.01372279 +3 +Lattice="3.524728536605835 -3.524728536605835 3.524728536605835 3.111316204071045 3.111316204071045 -0.0 -3.111316204071045 -0.0 3.111316204071045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.35693073272705 pbc="T T T" +As 2.21201587 0.89930159 2.21201587 0.00141657 -0.00751986 0.01524279 +I 0.29759526 -0.29759386 0.29759526 -0.05169895 0.05634868 -0.05486199 +I 1.01512051 -1.01511908 4.12643671 0.05028239 -0.04882893 0.03961915 +3 +Lattice="1.9888055324554443 -1.9888055324554443 1.9888055324554443 3.100116729736328 3.100116729736328 -0.0 -3.100116729736328 -0.0 3.100116729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.494869232177734 pbc="T T T" +Lu 1.69630790 1.40380919 1.69630790 0.00619006 0.01249655 0.00008518 +Pt 1.65733850 -1.65733814 1.65733850 -0.00804843 -0.01153315 -0.00123629 +Pt 0.62396616 -0.62396580 3.72408295 0.00185837 -0.00096329 0.00115117 +3 +Lattice="4.091007232666016 -4.091007232666016 4.091007232666016 2.8698737621307373 2.8698737621307373 0.0 -2.8698737621307373 -0.0 2.8698737621307373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.200593948364258 pbc="T T T" +Tb 0.00000000 0.00000000 0.00000000 -0.01736707 -0.01610018 0.02917856 +Se 2.30594158 -2.30594158 5.17581511 0.08910832 -0.07156408 0.06538883 +Se 1.78506541 1.08480835 1.78506541 -0.07174122 0.08766431 -0.09456733 +3 +Lattice="1.8568005561828613 -1.8568005561828613 1.8568005561828613 3.7291626930236816 3.7291626930236816 -0.0 -3.7291626930236816 -0.0 3.7291626930236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.316295623779297 pbc="T T T" +Lu 0.08217839 -0.08217839 0.08217839 0.05190186 -0.05093481 0.04293494 +Lu -0.08736494 0.08736494 3.64179778 -0.03872852 0.04402251 -0.05677090 +Mg 1.86198807 1.86717463 1.86198807 -0.01317332 0.00691232 0.01383597 +3 +Lattice="-1.6336628198623657 1.6336628198623657 -2.3144278526306152 1.6336623430252075 -1.6336623430252075 -2.3144285678863525 -3.000896453857422 -3.00089693069458 2.3144280910491943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.673052787780762 pbc="T T T" +Al -1.05979466 -1.05979419 -2.31442761 0.26482952 0.26346397 -0.00625790 +Al -2.94140100 -2.94140053 -2.31442761 -0.27115968 -0.27695727 -0.00460245 +P -2.00059772 -2.00059772 0.00000065 0.00633015 0.01349328 0.01086041 +3 +Lattice="2.4689223766326904 -2.4689223766326904 2.4689223766326904 2.3800463676452637 2.3800463676452637 -4.5000000170603016e-08 -2.3800466060638428 8.600000001024455e-08 2.3800466060638428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.145681381225586 pbc="T T T" +Al -2.12669802 -0.25334716 2.63339233 0.22778311 -0.23629364 0.24076851 +Al 0.59925413 -0.59925294 2.97929835 -0.22922410 0.23026842 -0.22659555 +B 1.61632442 0.76372337 1.61632168 0.00144105 0.00602528 -0.01417306 +2 +Lattice="5.383665084838867 0.0 0.0 0.0 5.383665084838867 0.0 0.0 0.0 5.383665084838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8188667297363281 pbc="T T T" +K 2.69183254 2.69183254 2.69183254 -0.00000000 -0.00000000 -0.00000000 +Rb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="1.813907265663147 -1.813907265663147 1.813907265663147 3.5155320167541504 3.5155320167541504 0.0 -3.5155320167541504 0.0 3.5155320167541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.720525741577148 pbc="T T T" +Pm 1.77648020 1.73905230 1.77648020 -0.00615302 -0.01398329 0.00276921 +Hg 1.51159048 -1.51159012 1.51159048 0.00519486 0.00855240 -0.00190925 +Hg 0.33974493 -0.33974460 3.85527706 0.00095816 0.00543090 -0.00085997 +2 +Lattice="3.509397268295288 0.0 -0.0 -0.0 3.509397268295288 0.0 0.0 0.0 3.509397268295288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.486671209335327 pbc="T T T" +Br 0.00000000 0.00000000 0.00000000 -0.00250792 -0.00296256 0.00071901 +Cl 1.75469863 1.75469863 1.75469863 0.00250793 0.00296255 -0.00071901 +3 +Lattice="2.001478433609009 -2.001478433609009 2.001478433609009 1.8236584663391113 1.8236584663391113 -0.0 -1.8236584663391113 -0.0 1.8236584663391113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.676311492919922 pbc="T T T" +Li 1.27504563 0.54861212 1.27504563 -0.00625813 0.00215170 -0.00360921 +C 1.66789854 -1.66789925 1.66789854 0.00613516 -0.00039081 -0.00032667 +C 1.06001258 -1.06001329 2.88367105 0.00012298 -0.00176080 0.00393596 +3 +Lattice="2.5233328342437744 0.0 -0.0 -0.0 2.5233328342437744 -0.0 -1.2616664171218872 -1.2616664171218872 3.637596607208252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.914710998535156 pbc="T T T" +B 0.00000000 0.00000000 1.54309750 -0.00084407 0.01168664 -0.50720447 +B 1.26166642 1.26166642 2.09449911 -0.00017420 -0.00770933 0.49534887 +F 0.00000000 0.00000000 0.00000000 0.00101828 -0.00397740 0.01185554 +3 +Lattice="1.5963488817214966 -1.5963488817214966 1.5963488817214966 3.4465866088867188 3.4465866088867188 -0.0 -3.4465866088867188 0.0 3.4465866088867188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.198060989379883 pbc="T T T" +Sr 1.68097889 1.76560807 1.68097889 0.00910213 0.01262163 0.00542935 +Mo -1.91162586 -1.53496051 4.98154736 0.02391353 -0.03392187 0.01910169 +Mo -0.02324081 0.02324109 3.42334580 -0.03301567 0.02130021 -0.02453105 +2 +Lattice="3.4020192623138428 0.0 0.0 0.0 3.4020192623138428 0.0 0.0 0.0 3.4020192623138428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.195505142211914 pbc="T T T" +Er 1.70100963 1.70100963 1.70100963 -0.00316647 -0.00259551 0.00010344 +Pt 0.00000000 0.00000000 0.00000000 0.00316644 0.00259550 -0.00010344 +3 +Lattice="-1.460927128791809 1.460927128791809 -2.065171241760254 1.4609267711639404 -1.4609267711639404 -2.065171957015991 -5.135054111480713 -5.135054588317871 2.065171480178833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.026884078979492 pbc="T T T" +Si -1.43226576 -1.43226528 -2.06517100 -0.01015767 -0.00617238 0.00092900 +Si -0.27941820 -0.27941820 0.00000058 0.00529978 0.00343813 0.00060881 +Te -3.42336893 -3.42336893 0.00000058 0.00485787 0.00273427 -0.00153786 +3 +Lattice="-1.4508538246154785 1.4508538246154785 -1.1840050220489502 1.4508538246154785 -1.4508538246154785 -1.1840050220489502 -8.31051254272461 -8.31051254272461 1.1840050220489502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.650357723236084 pbc="T T T" +Fe -5.54034281 -5.54034281 0.00000000 -0.00512755 -0.00503772 -0.00253139 +Ne -2.49544740 -2.49544740 -1.18400502 0.03924863 0.03919765 0.00123771 +Ne -0.27472520 -0.27472520 0.00000000 -0.03412109 -0.03415995 0.00129373 +3 +Lattice="1.710610032081604 -1.710610032081604 1.710610032081604 3.378950834274292 3.378950834274292 -0.0 -3.378950834274292 -0.0 3.378950834274292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.492767333984375 pbc="T T T" +Li 1.69652021 1.68242943 1.69652021 -0.00159269 -0.00748625 -0.00320497 +Hf 0.11903237 -0.11903356 0.11903237 0.01685571 -0.01543202 0.02303510 +Hf -0.10494282 0.10494163 3.27400804 -0.01526303 0.02291828 -0.01983014 +2 +Lattice="3.2805988788604736 0.0 0.0 0.0 3.2805988788604736 0.0 0.0 0.0 3.2805988788604736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.680837631225586 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 -0.00902608 -0.00827089 0.01846387 +Si 1.64029944 1.64029944 1.64029944 0.00902598 0.00827092 -0.01846384 +3 +Lattice="3.6123695373535156 0.0 -0.0 0.0 3.6123695373535156 -0.0 -1.8061847686767578 -1.8061847686767578 4.270427703857422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.886398315429688 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 -0.00095440 0.00465234 -0.00417414 +Pt 0.00000000 0.00000000 2.80596328 -0.00359040 -0.00517601 0.10232064 +Pt 1.80618477 1.80618477 1.46446419 0.00454484 0.00052368 -0.09814653 +3 +Lattice="2.761338710784912 -0.0 -0.0 -0.0 2.761338710784912 -0.0 -1.380669355392456 -1.380669355392456 3.2590973377227783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.309803009033203 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 -0.01069727 0.00976816 -0.00863660 +N 0.00000000 0.00000000 2.22282100 0.02660002 0.00486601 -0.76333243 +N 1.38066936 1.38066936 1.03627646 -0.01590215 -0.01463420 0.77196896 +3 +Lattice="-1.3835934400558472 1.3835934400558472 -1.9567283391952515 1.3835930824279785 -1.3835930824279785 -1.9567289352416992 -5.114073276519775 -5.114073276519775 1.9567286968231201" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.759963989257812 pbc="T T T" +Gd -3.58710718 -3.58710718 0.00000000 -0.16026188 -0.15407334 0.00010980 +Gd -1.52696633 -1.52696586 -1.95672870 0.16538812 0.15909864 -0.00210211 +Si 0.00000000 0.00000000 0.00000000 -0.00512628 -0.00502530 0.00199229 +3 +Lattice="3.9922072887420654 0.0 0.0 -0.0 3.9922072887420654 0.0 -1.9961036443710327 -1.9961036443710327 5.854898452758789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.067351341247559 pbc="T T T" +Tl 0.00000000 0.00000000 0.16345280 -0.00039942 0.00023249 0.00241107 +Tl 0.00000000 0.00000000 3.73981357 0.00115242 0.00141521 -0.00766307 +Te 1.99610364 1.99610364 1.95163321 -0.00075296 -0.00164770 0.00525201 +3 +Lattice="3.0798346996307373 0.0 0.0 -0.0 3.0798346996307373 0.0 -1.5399173498153687 -1.5399173498153687 3.3695383071899414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.382471084594727 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 0.00716753 0.00294897 -0.02136038 +O 0.00000000 0.00000000 2.38066912 -0.01263476 -0.00212006 -0.28111702 +O 1.53991735 1.53991735 0.98886937 0.00546714 -0.00082894 0.30247745 +3 +Lattice="1.8019949197769165 -1.8019949197769165 1.8019949197769165 3.1842873096466064 3.1842873096466064 0.0 -3.1842873096466064 0.0 3.1842873096466064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.85909652709961 pbc="T T T" +Hf 3.26971221 3.09886050 0.08542586 0.09948203 -0.10073139 0.09529494 +Hf 0.05447470 -0.05447657 3.23876286 -0.09607852 0.08573821 -0.09685372 +Tc 1.66209340 1.52219200 1.66209435 -0.00340347 0.01499318 0.00155881 +3 +Lattice="-1.8007580041885376 1.8007580041885376 -2.5463955402374268 1.8007574081420898 -1.8007574081420898 -2.546396255493164 -3.1833889484405518 -3.18338942527771 2.546395778656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.133218765258789 pbc="T T T" +Lu -2.12226057 -2.12226057 0.00000000 -0.00565581 0.00539114 -0.00675478 +Ag -1.04356563 -1.04356515 -2.54639578 0.04010399 0.03431640 0.00506582 +Ag -0.01756626 -0.01756626 0.00000000 -0.03444818 -0.03970752 0.00168895 +2 +Lattice="-1.7075783014297485 1.7075783014297485 -2.4150736331939697 1.7075777053833008 -1.7075777053833008 -2.415074348449707 -2.415231466293335 -2.415231466293335 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.90623664855957 pbc="T T T" +La -1.20761561 -1.20761514 -2.41507339 0.01568033 0.00491472 0.01059270 +Fe 0.00000034 0.00000034 0.00000068 -0.01568031 -0.00491476 -0.01059276 +3 +Lattice="-2.184462070465088 2.184462070465088 -1.9227327108383179 2.184462070465088 -2.184462070465088 -1.9227327108383179 -5.695706367492676 -5.695706367492676 1.9227327108383179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.810066223144531 pbc="T T T" +Pb -3.82855916 -3.82855916 0.00000000 0.13024889 0.12862943 0.00014177 +Pb -1.86714745 -1.86714745 -1.92273271 -0.13285588 -0.13267323 -0.00029408 +I 0.00000000 0.00000000 0.00000000 0.00260696 0.00404380 0.00015232 +3 +Lattice="-1.3983224630355835 1.3983224630355835 -1.9778587818145752 1.3983224630355835 -1.3983224630355835 -1.9778587818145752 -3.090723991394043 -3.090723991394043 1.9778587818145752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.814735412597656 pbc="T T T" +Fe -1.09884024 -1.09884024 -1.97785842 -0.26474869 -0.24672064 0.00647167 +Fe 0.06859991 0.06859991 0.00000034 0.24895635 0.26188564 -0.00610077 +As -2.06048226 -2.06048226 0.00000034 0.01579234 -0.01516500 -0.00037104 +3 +Lattice="1.9051605463027954 -1.9051605463027954 1.9051605463027954 3.683896780014038 3.683896780014038 0.0 -3.683896780014038 0.0 3.683896780014038" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.769885063171387 pbc="T T T" +Yb 0.00962954 -0.00962954 0.00962954 -0.05362539 0.04256682 -0.03535042 +Yb 0.03251255 -0.03251255 3.71640921 0.03957999 -0.04483762 0.04456646 +In 1.86301947 1.82087731 1.86301947 0.01404544 0.00227081 -0.00921604 +3 +Lattice="1.7313029766082764 -1.7313029766082764 1.7313029766082764 3.1687521934509277 3.1687521934509277 0.0 -3.1687521934509277 0.0 3.1687521934509277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.369062423706055 pbc="T T T" +Dy -0.12931752 0.12931752 -0.12931752 0.02273688 -0.04687336 0.03567736 +Dy 0.22726919 -0.22726919 3.39602137 -0.03091871 0.03450131 -0.02785137 +Be 1.63335192 1.53540027 1.63335192 0.00818182 0.01237206 -0.00782597 diff --git a/examples/fine-tuning/petmad-output.xyz b/examples/fine-tuning/petmad-output.xyz new file mode 100644 index 0000000000..ea576189ef --- /dev/null +++ b/examples/fine-tuning/petmad-output.xyz @@ -0,0 +1,5763 @@ +2 +Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.498525619506836 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 -0.00152618 -0.00155668 -0.00135977 +Au -1.41158009 -1.41158056 -1.98067141 0.00152618 0.00155668 0.00135978 +3 +Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261228561401367 pbc="T T T" +Bi 0.00000000 0.00000000 0.25866982 -0.00193991 -0.00278906 0.14289632 +Bi 0.00000000 0.00000000 3.86566520 -0.00193968 0.00026749 -0.14259431 +Au 1.75404441 1.75404441 2.06216741 0.00387958 0.00252157 -0.00030204 +3 +Lattice="2.948627233505249 -2.948627233505249 2.948627233505249 2.772193670272827 2.772193670272827 0.0 -2.772193670272827 0.0 2.772193670272827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.872697353363037 pbc="T T T" +Hg 0.04385892 -0.04385892 0.04385892 0.05951872 -0.06027785 0.06085528 +Hg 0.99782902 -0.99782902 3.77002263 -0.06369504 0.06329927 -0.05966160 +Au 1.90694082 0.86525291 1.90694082 0.00417634 -0.00302146 -0.00119368 +2 +Lattice="-1.9815343618392944 1.9815343618392944 -1.3987582921981812 1.9815343618392944 -1.9815343618392944 -1.3987582921981812 -3.410003900527954 -3.410003900527954 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.15024471282959 pbc="T T T" +Au -1.70500267 -1.70500267 -1.39875770 -0.00141714 0.00513254 -0.00293303 +Se -0.00000062 -0.00000062 0.00000062 0.00141713 -0.00513254 0.00293303 +2 +Lattice="-1.6768338680267334 1.6768338680267334 -2.3714001178741455 1.6768332719802856 -1.6768332719802856 -2.371400833129883 -2.371399164199829 -2.371399164199829 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.361172676086426 pbc="T T T" +Sc 0.00000000 0.00000000 0.00000000 -0.00011104 0.00459521 -0.00299597 +Au -1.18569982 -1.18569934 -2.37140036 0.00011104 -0.00459522 0.00299597 +3 +Lattice="-1.7711505889892578 1.7711505889892578 -2.5042359828948975 1.77114999294281 -1.77114999294281 -2.5042366981506348 -3.5335776805877686 -3.5335781574249268 2.5042362213134766" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.50606632232666 pbc="T T T" +Pr -1.03621006 -1.03620958 -2.50423551 -0.46949366 -0.47639880 0.00510805 +Pr -3.67522693 -3.67522645 -2.50423551 0.46433252 0.46580237 0.00670081 +Au -2.35571814 -2.35571814 0.00000071 0.00516111 0.01059641 -0.01180886 +3 +Lattice="-2.0866267681121826 2.0866267681121826 -1.6516697406768799 2.0866267681121826 -2.0866267681121826 -1.6516697406768799 -4.490080833435059 -4.490080833435059 1.6516697406768799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.963766098022461 pbc="T T T" +Au -2.97119451 -2.97119451 0.00000000 0.28080136 0.28102490 -0.00166591 +Au -1.51888645 -1.51888645 -1.65166974 -0.29996550 -0.29794225 0.00891067 +Br 0.00000000 0.00000000 -3.30333948 0.01916417 0.01691736 -0.00724474 +3 +Lattice="2.6318252086639404 -0.0 -0.0 -0.0 2.6318252086639404 -0.0 -1.3159126043319702 -1.3159126043319702 10.193870544433594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.2199363708496094 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00353768 -0.00241502 -0.01909112 +Ne 0.00000000 0.00000000 6.51835251 -0.00152941 0.00127960 0.01822541 +Ne 1.31591260 1.31591260 3.67551780 -0.00200827 0.00113541 0.00086571 +3 +Lattice="-1.414507508277893 1.414507508277893 -2.0096795558929443 1.4145070314407349 -1.4145070314407349 -2.0096800327301025 -4.624632358551025 -4.624632835388184 2.0096797943115234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.401582717895508 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 0.00894550 0.00292163 0.00208359 +Au -3.07460070 -3.07460070 0.00000000 -0.07506691 -0.07135847 -0.00042673 +Au -1.55003214 -1.55003178 -2.00967979 0.06612141 0.06843683 -0.00165686 +3 +Lattice="2.7428805828094482 0.0 0.0 -0.0 2.7428805828094482 0.0 -1.3714402914047241 -1.3714402914047241 6.318625450134277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20730209350586 pbc="T T T" +Os 1.37144029 1.37144029 2.10620832 0.00483179 -0.00151224 -0.01565779 +Au 0.00000000 0.00000000 0.06850941 -0.00473734 -0.00121887 0.05922860 +Au 0.00000000 0.00000000 4.14390707 -0.00009453 0.00273108 -0.04357079 +2 +Lattice="-1.3954439163208008 1.3954439163208008 -1.9733949899673462 1.3954442739486694 -1.3954442739486694 -1.9733943939208984 -2.5723257064819336 -2.5723257064819336 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.444169044494629 pbc="T T T" +Cu -3.96777081 -1.17688310 -1.97339439 0.00291892 -0.00047454 -0.00073313 +Au -1.28616381 -1.28616428 -1.97339416 -0.00291892 0.00047453 0.00073312 +3 +Lattice="-2.396714210510254 2.396714210510254 -1.5497230291366577 2.396714210510254 -2.396714210510254 -1.5497230291366577 -2.753650665283203 -2.753650665283203 1.5497230291366577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.879068374633789 pbc="T T T" +B -0.62442648 -0.62442648 -1.54972303 -0.02416559 -0.02355988 -0.01710949 +B -0.29345560 -0.29345560 0.00000000 0.02833635 0.02379239 -0.01678471 +Au -1.83576643 -1.83576643 0.00000000 -0.00417075 -0.00023255 0.03389423 +3 +Lattice="4.213917255401611 -4.213917255401611 4.213917255401611 1.8034926652908325 1.8034926652908325 -0.0 -1.8034926652908325 -0.0 1.8034926652908325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.12317657470703 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00136931 -0.00043397 0.00039107 +C 1.50579095 -1.50579095 3.30928373 0.01225448 0.00281148 -0.00763868 +C 2.70812607 -0.90463346 2.70812607 -0.01362382 -0.00237736 0.00724761 +3 +Lattice="2.9733035564422607 -2.9733035564422607 2.9733035564422607 3.2677063941955566 3.2677063941955566 0.0 -3.2677063941955566 -0.0 3.2677063941955566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.031961441040039 pbc="T T T" +Cs 2.08033705 1.18736911 2.08033705 0.00528558 -0.00302135 0.00310991 +Au 2.47774291 -2.47774291 2.47774291 -0.00168427 0.00138176 0.00057034 +Au 1.38852870 -1.38852870 4.65623474 -0.00360132 0.00163959 -0.00368026 +3 +Lattice="2.875474691390991 0.0 -0.0 0.0 2.875474691390991 -0.0 -1.4377373456954956 -1.4377373456954956 4.877103328704834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.139278411865234 pbc="T T T" +Au 0.00000000 0.00000000 0.20144226 -0.00126976 -0.00051908 0.06664109 +Au 0.00000000 0.00000000 3.04996061 -0.00212521 -0.00065489 -0.04661095 +N 1.43773735 1.43773735 1.62570143 0.00339496 0.00117400 -0.02003012 +2 +Lattice="3.381437301635742 0.0 0.0 0.0 3.381437301635742 0.0 0.0 0.0 3.381437301635742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.570541381835938 pbc="T T T" +Zr 1.69071865 1.69071865 1.69071865 -0.00633352 0.00486450 -0.00134613 +Au 0.00000000 0.00000000 0.00000000 0.00633354 -0.00486448 0.00134612 +3 +Lattice="4.1535749435424805 -0.0 -0.0 0.0 4.1535749435424805 -0.0 -2.0767874717712402 -2.0767874717712402 8.256366729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.209209442138672 pbc="T T T" +Rb 0.00000000 0.00000000 6.33550882 0.00198649 0.00184949 0.10138303 +Rb 2.07678747 2.07678747 1.92085838 -0.00197515 0.00056739 -0.09882307 +Au 0.00000000 0.00000000 0.00000000 -0.00001134 -0.00241688 -0.00255995 +3 +Lattice="-1.393672227859497 1.393672227859497 -1.9729127883911133 1.3936717510223389 -1.3936717510223389 -1.972913384437561 -4.256641864776611 -4.2566423416137695 1.9729130268096924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.553483963012695 pbc="T T T" +Pt -1.39051008 -1.39050972 -1.97291243 0.09563006 0.09679657 0.00091379 +Pt -0.02837133 -0.02837133 0.00000056 -0.09521688 -0.09673411 -0.00290851 +Au -2.83776164 -2.83776164 0.00000056 -0.00041318 -0.00006244 0.00199468 +3 +Lattice="1.5254848003387451 -1.5254848003387451 1.5254848003387451 3.234405755996704 3.234405755996704 -0.0 -3.234405755996704 -0.0 3.234405755996704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.823751449584961 pbc="T T T" +Ru 1.58662999 1.64777458 1.58662999 -0.00427791 -0.01178763 -0.00320152 +Au 1.40874600 1.82565856 4.64315176 0.06237076 -0.06653710 0.07240868 +Au 0.05559302 -0.05559411 3.28999877 -0.05809280 0.07832466 -0.06920710 +3 +Lattice="2.6421823501586914 -0.0 -0.0 -0.0 2.6421823501586914 0.0 -1.3210911750793457 -1.3210911750793457 5.312702655792236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.141555786132812 pbc="T T T" +Co 0.00000000 0.00000000 3.35394359 -0.00294322 -0.00028133 0.17545579 +Co 1.32109118 1.32109118 1.95875919 -0.00080863 -0.00205105 -0.17535323 +Au 0.00000000 0.00000000 0.00000000 0.00375179 0.00233230 -0.00010258 +2 +Lattice="-1.772530436515808 1.772530436515808 -1.3497862815856934 1.772530436515808 -1.772530436515808 -1.3497862815856934 -3.427363634109497 -3.427363634109497 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.134223937988281 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 0.00272554 -0.00018122 0.00258487 +Au -1.71368182 -1.71368182 -1.34978628 -0.00272555 0.00018123 -0.00258482 +3 +Lattice="1.531383752822876 -1.531383752822876 1.531383752822876 3.3774871826171875 3.3774871826171875 -0.0 -3.3774871826171875 0.0 3.3774871826171875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.97222328186035 pbc="T T T" +Ta -0.02886252 0.02886252 3.34862375 -0.23771897 0.23426357 -0.24467486 +Ta 1.56024683 1.81724036 1.56024599 0.24780571 -0.24950023 0.24718729 +Au 0.00000027 -0.00000027 -0.00000053 -0.01008677 0.01523668 -0.00251245 +3 +Lattice="3.301894187927246 0.0 0.0 -0.0 3.301894187927246 -0.0 -1.650947093963623 -1.650947093963623 4.1093831062316895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.720645904541016 pbc="T T T" +Zn 0.00000000 0.00000000 2.72165656 0.00371033 0.00372942 0.02412936 +Zn 1.65094709 1.65094709 1.38772678 0.00309795 0.00019021 -0.02260744 +Au 0.00000000 3.30189419 0.00000000 -0.00680830 -0.00391964 -0.00152191 +2 +Lattice="-2.1971988677978516 2.1971988677978516 -1.4046990871429443 2.1971988677978516 -2.1971988677978516 -1.4046990871429443 -2.3776516914367676 -2.3776516914367676 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.514581680297852 pbc="T T T" +B -2.19719815 2.19719815 -1.40470004 0.02319651 0.01424547 -0.00625870 +Au -1.18882513 -1.18882644 -1.40470004 -0.02319644 -0.01424547 0.00625867 +3 +Lattice="1.8276270627975464 -1.8276270627975464 1.8276270627975464 3.351064920425415 3.351064920425415 -0.0 -3.351064920425415 0.0 3.351064920425415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.761748313903809 pbc="T T T" +Pr 1.72623074 1.62483382 1.72623074 0.00791677 -0.00277119 0.00686142 +Au 1.52302289 -1.52302325 1.52302289 -0.00337579 0.00414372 -0.00008058 +Au 0.40600079 -0.40600115 3.75706577 -0.00454101 -0.00137255 -0.00678081 +2 +Lattice="-1.7543625831604004 1.7543625831604004 -2.4810192584991455 1.7543619871139526 -1.7543619871139526 -2.481019973754883 -2.4811928272247314 -2.4811928272247314 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.227468967437744 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 -0.00773198 0.00226711 -0.00964122 +Au -1.24059665 -1.24059606 -2.48101974 0.00773197 -0.00226712 0.00964121 +2 +Lattice="3.1374423503875732 -0.0 -0.0 -0.0 3.1374423503875732 -0.0 -0.0 -0.0 3.1374423503875732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.7752046585083 pbc="T T T" +Tc 1.56872118 1.56872118 1.56872118 0.00892712 0.00392218 0.01408092 +Au 0.00000000 0.00000000 0.00000000 -0.00892714 -0.00392215 -0.01408090 +2 +Lattice="-1.7566617727279663 1.7566617727279663 -1.431277871131897 1.7566617727279663 -1.7566617727279663 -1.431277871131897 -5.230228900909424 -5.230228900909424 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.764645576477051 pbc="T T T" +Ar -5.23023033 -5.23023033 -2.86255431 0.00574701 0.00998681 -0.00033384 +Au -2.61511564 -2.61511564 -1.43127644 -0.00574702 -0.00998682 0.00033379 +2 +Lattice="-1.6788475513458252 1.6788475513458252 -2.374248504638672 1.678847074508667 -1.678847074508667 -2.374249219894409 -2.374248743057251 -2.374248743057251 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.546116828918457 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 -0.00148476 0.00706255 -0.00421281 +Au -1.18712461 -1.18712413 -2.37424874 0.00148478 -0.00706256 0.00421283 +3 +Lattice="-1.6439507007598877 1.6439507007598877 -1.3720180988311768 1.6439507007598877 -1.6439507007598877 -1.3720180988311768 -5.110567092895508 -5.110567092895508 1.3720180988311768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.543170928955078 pbc="T T T" +Os -1.61550128 -1.61550128 -1.37201881 0.28305143 0.27785161 -0.01007988 +Os -0.08802080 -0.08802080 -0.00000082 -0.28102243 -0.28002316 -0.00745186 +Au -3.40704465 -3.40704465 -0.00000082 -0.00202902 0.00217150 0.01753187 +3 +Lattice="2.8492462635040283 0.0 -0.0 0.0 2.8492462635040283 -0.0 -1.4246231317520142 -1.4246231317520142 5.046413898468018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.661234855651855 pbc="T T T" +B 1.42462301 1.42462301 1.68213820 -0.00231546 -0.00342040 -0.00142590 +Au 0.00000000 0.00000000 0.28319293 0.00386077 0.00219384 -0.03889906 +Au 0.00000000 0.00000000 3.08108330 -0.00154525 0.00122660 0.04032469 +3 +Lattice="2.8440322875976562 0.0 0.0 0.0 2.8440322875976562 0.0 -1.4220161437988281 -1.4220161437988281 6.079709529876709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.64588451385498 pbc="T T T" +P 1.42201614 1.42201614 2.02657008 0.00540881 0.00472662 -0.00240552 +Au 0.00000000 0.00000000 0.07374765 -0.00094844 -0.00207078 0.11588725 +Au 0.00000000 0.00000000 3.97939253 -0.00446038 -0.00265583 -0.11348173 +3 +Lattice="2.8785207271575928 0.0 0.0 0.0 2.8785207271575928 0.0 -1.4392603635787964 -1.4392603635787964 4.9481916427612305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.554071426391602 pbc="T T T" +Au 0.00000000 0.00000000 0.22815832 0.00383199 0.00764811 -0.13017046 +Au 0.00000000 0.00000000 3.07063556 -0.00080176 0.00307512 0.14379138 +C 1.43926036 1.43926036 1.64939690 -0.00303023 -0.01072326 -0.01362078 +2 +Lattice="-1.6950017213821411 1.6950017213821411 -2.397087335586548 1.6950021982192993 -1.6950021982192993 -2.3970866203308105 -2.461618661880493 -2.461618661880493 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.088961601257324 pbc="T T T" +In 0.00000000 0.00000000 0.00000000 0.00377883 -0.00626864 0.00016406 +Au -1.23080909 -1.23080957 -2.39708710 -0.00377883 0.00626864 -0.00016409 +2 +Lattice="-1.344580054283142 1.344580054283142 -1.9001878499984741 1.3445805311203003 -1.3445805311203003 -1.9001872539520264 -2.897353410720825 -2.897353410720825 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.704949378967285 pbc="T T T" +V -1.34458005 1.34458005 -1.90018737 0.00504959 0.00147770 0.00068696 +Au -1.44867659 -1.44867694 -1.90018702 -0.00504957 -0.00147770 -0.00068706 +3 +Lattice="1.5688140392303467 -1.5688140392303467 1.5688140392303467 3.133711576461792 3.133711576461792 -0.0 -3.133711576461792 -0.0 3.133711576461792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.793371200561523 pbc="T T T" +Pd -0.01726455 0.01726455 3.11644697 -0.01993418 0.01986858 -0.01942067 +Pd 1.58607864 1.54763293 1.58607864 0.01503308 -0.02051282 0.01767802 +Au -3.13371158 0.00000000 3.13371158 0.00490114 0.00064422 0.00174266 +2 +Lattice="-1.4111264944076538 1.4111264944076538 -1.9956332445144653 1.411126971244812 -1.411126971244812 -1.9956326484680176 -2.577075242996216 -2.577075242996216 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.870180606842041 pbc="T T T" +Li -3.98820114 -1.16594803 -1.99563265 -0.00014527 0.00058274 0.00149758 +Au -1.28853667 -1.28853714 -1.99563229 0.00014526 -0.00058275 -0.00149757 +3 +Lattice="3.4209961891174316 -0.0 -0.0 -0.0 3.4209961891174316 -0.0 -1.7104980945587158 -1.7104980945587158 4.161006450653076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.8133344650268555 pbc="T T T" +Au 0.00000000 0.00000000 -0.04193952 -0.00038974 0.00359498 0.20578086 +Au 0.00000000 0.00000000 2.81594491 -0.00009439 0.00268381 -0.18100519 +He 1.71049809 1.71049809 1.38700271 0.00048411 -0.00627878 -0.02477571 +3 +Lattice="-1.7482670545578003 1.7482670545578003 -2.4713754653930664 1.7482664585113525 -1.7482664585113525 -2.471376419067383 -2.8469045162200928 -2.846904993057251 2.4713759422302246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.192229270935059 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 0.00635390 -0.01280729 -0.00563112 +Au -1.89439082 -1.89439082 0.00000000 -0.01192642 -0.00230406 0.00478142 +Au -0.95251423 -0.95251369 -2.47137594 0.00557256 0.01511134 0.00084972 +2 +Lattice="-2.0778353214263916 2.0778353214263916 -1.6894526481628418 2.0778353214263916 -2.0778353214263916 -1.6894526481628418 -4.62153959274292 -4.62153959274292 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.4492008686065674 pbc="T T T" +Au -2.31077003 -2.31077003 -1.68945158 0.00808017 0.00096435 0.00058473 +Xe -0.00000032 -0.00000032 0.00000100 -0.00808018 -0.00096436 -0.00058472 +3 +Lattice="3.717160701751709 -0.0 0.0 -0.0 3.717160701751709 0.0 -1.8585803508758545 -1.8585803508758545 4.596629619598389" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.89669418334961 pbc="T T T" +Pr 1.85858035 1.85858035 1.53221011 0.00442742 0.00373117 0.01993261 +Au 0.00000000 0.00000000 -0.02363124 -0.00161079 -0.00158968 0.00965732 +Au 0.00000000 0.00000000 3.08805156 -0.00281662 -0.00214150 -0.02958991 +3 +Lattice="3.407357931137085 -0.0 -0.0 -0.0 3.407357931137085 -0.0 -1.7036789655685425 -1.7036789655685425 6.521719455718994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.77907943725586 pbc="T T T" +Pb 0.00000000 0.00000000 0.30071837 0.00149557 -0.00158019 0.05689242 +Pb 0.00000000 0.00000000 4.04709435 -0.00120909 0.00010391 -0.05642680 +Au 1.70367897 1.70367897 2.17390633 -0.00028648 0.00147628 -0.00046562 +3 +Lattice="3.772141456604004 0.0 0.0 -0.0 3.772141456604004 0.0 -1.886070728302002 -1.886070728302002 5.932723045349121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.029805183410645 pbc="T T T" +Rb 1.88607073 1.88607073 1.97757423 0.00067500 0.00112909 -0.01506692 +Au 1.88607073 1.88607073 5.12471437 -0.00237370 -0.00359296 0.25129452 +Au 0.00000000 0.00000000 4.76315689 0.00169872 0.00246386 -0.23622765 +3 +Lattice="-1.5179083347320557 1.5179083347320557 -1.634319543838501 1.5179083347320557 -1.5179083347320557 -1.634319543838501 -4.77688455581665 -4.77688455581665 1.634319543838501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.46013641357422 pbc="T T T" +Mo -1.55025733 -1.55025733 -1.63432062 -0.23588464 -0.23189102 -0.00710932 +Mo -0.04203930 -0.04203930 -0.00000109 0.23713866 0.23436105 0.00017404 +Au -3.18459058 -3.18459058 -0.00000109 -0.00125401 -0.00247002 0.00693518 +3 +Lattice="1.914595603942871 -1.914595603942871 1.914595603942871 3.2935004234313965 3.2935004234313965 -0.0 -3.2935004234313965 -0.0 3.2935004234313965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.057424545288086 pbc="T T T" +Y 1.73603225 1.55746818 1.73603225 -0.00508210 0.00448629 -0.00188779 +Au 1.59549642 -1.59549642 1.59549642 0.00038783 -0.00474340 0.00345247 +Au 0.49766311 -0.49766311 3.79116344 0.00469428 0.00025712 -0.00156472 +3 +Lattice="-1.8131318092346191 1.8131318092346191 -2.558842897415161 1.813131332397461 -1.813131332397461 -2.5588436126708984 -3.014369010925293 -3.014369487762451 2.5588431358337402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.167781829833984 pbc="T T T" +In -1.20123732 -4.82750034 -0.00000040 0.00937309 -0.00343107 0.00016531 +Au -2.00599527 -2.00599527 0.00000000 -0.01686560 -0.01127069 -0.00007785 +Au -1.00837350 -1.00837290 -2.55884314 0.00749251 0.01470177 -0.00008747 +3 +Lattice="3.0728228092193604 -0.0 0.0 -0.0 3.0728228092193604 0.0 -1.5364114046096802 -1.5364114046096802 5.750572681427002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.122657775878906 pbc="T T T" +Au 1.53641140 1.53641140 5.68504095 -0.00264189 -0.00283424 -0.08563213 +Au 0.00000000 0.00000000 3.89924693 -0.00550960 -0.00407359 0.09368488 +Cl 1.53641140 1.53641140 1.91685748 0.00815147 0.00690785 -0.00805286 +3 +Lattice="3.4955973625183105 -0.0 -0.0 -0.0 3.4955973625183105 -0.0 -1.7477986812591553 -1.7477986812591553 4.026468276977539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.19559383392334 pbc="T T T" +Si 1.74779868 1.74779868 1.34215617 0.00228251 -0.00552774 -0.00034711 +Au 1.74779868 1.74779868 4.02156878 -0.00309683 0.00149855 0.01429845 +Au 0.00000000 0.00000000 2.68921185 0.00081433 0.00402924 -0.01395135 +3 +Lattice="3.669240713119507 -0.0 -0.0 0.0 3.669240713119507 -0.0 -1.8346203565597534 -1.8346203565597534 4.528340816497803" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.768095016479492 pbc="T T T" +Dy 1.83462036 1.83462036 1.50944662 -0.00089779 0.00545358 -0.00343881 +Au 0.00000000 0.00000000 -0.01350841 0.00067962 -0.00517893 0.02542953 +Au 0.00000000 0.00000000 3.03240156 0.00021816 -0.00027464 -0.02199074 +2 +Lattice="3.882824182510376 0.0 0.0 0.0 3.882824182510376 0.0 0.0 0.0 3.882824182510376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.4760029315948486 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00167353 -0.01648364 0.00244082 +Xe 1.94141209 1.94141209 1.94141209 0.00167352 0.01648364 -0.00244082 +3 +Lattice="1.8016934394836426 -1.8016934394836426 1.8016934394836426 3.354877233505249 3.354877233505249 -0.0 -3.354877233505249 0.0 3.354877233505249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.414971351623535 pbc="T T T" +Nd 1.71885705 1.63602006 1.71885705 0.00172680 -0.01825149 -0.00308891 +Au 1.50141168 -1.50141168 1.50141168 -0.00314303 0.01001408 0.00569962 +Au 0.38311866 -0.38311866 3.73799586 0.00141626 0.00823739 -0.00261070 +3 +Lattice="3.2465453147888184 -3.2465453147888184 3.2465453147888184 2.5355684757232666 2.5355684757232666 0.0 -2.5355684757232666 0.0 2.5355684757232666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.085344314575195 pbc="T T T" +Sm 1.14728463 -1.14728463 3.68285322 0.90481126 -0.89843345 0.90324765 +Sm 2.09926081 0.43630773 2.09926081 -0.90453082 0.91612017 -0.90583813 +Au 0.00000000 0.00000000 0.00000000 -0.00028040 -0.01768675 0.00259035 +3 +Lattice="-1.9878830909729004 1.9878830909729004 -2.8108935356140137 1.987882375717163 -1.987882375717163 -2.810894250869751 -5.453845977783203 -5.4538469314575195 2.810894012451172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.167457580566406 pbc="T T T" +K -2.32306027 -2.32305956 -2.81089306 -0.11139748 -0.10962148 -0.00030129 +K -4.94873857 -4.94873762 -2.81089306 0.11107583 0.10944498 0.00693473 +Au -3.63589907 -3.63589907 0.00000080 0.00032159 0.00017650 -0.00663344 +2 +Lattice="3.0468688011169434 -0.0 0.0 -0.0 3.0468688011169434 -0.0 0.0 -0.0 3.0468688011169434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.418558120727539 pbc="T T T" +Cu 1.52343440 1.52343440 1.52343440 0.00025464 -0.00112095 -0.00011875 +Au 0.00000000 0.00000000 0.00000000 -0.00025464 0.00112096 0.00011874 +2 +Lattice="3.579087018966675 -0.0 0.0 -0.0 3.579087018966675 0.0 0.0 0.0 3.579087018966675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.767876625061035 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00336371 -0.00047313 0.00391047 +Au 1.78954351 1.78954351 1.78954351 -0.00336371 0.00047313 -0.00391047 +3 +Lattice="2.7419140338897705 0.0 0.0 -0.0 2.7419140338897705 -0.0 -1.3709570169448853 -1.3709570169448853 5.009192943572998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.837048530578613 pbc="T T T" +Ni 0.00000000 0.00000000 3.20104098 0.00031180 0.00179489 0.11244433 +Ni 1.37095702 1.37095702 1.80815196 0.00117304 -0.00188912 -0.10860465 +Au 0.00000000 0.00000000 0.00000000 -0.00148492 0.00009416 -0.00383969 +2 +Lattice="3.158855676651001 -0.0 0.0 0.0 3.158855676651001 -0.0 0.0 -0.0 3.158855676651001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.45605182647705 pbc="T T T" +Pd 1.57942784 1.57942784 1.57942784 0.00268331 -0.00394333 0.00023943 +Au 0.00000000 0.00000000 0.00000000 -0.00268332 0.00394333 -0.00023941 +3 +Lattice="1.629064679145813 -1.629064679145813 1.629064679145813 3.6234798431396484 3.6234798431396484 -0.0 -3.6234798431396484 -0.0 3.6234798431396484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.033260345458984 pbc="T T T" +K 1.75084877 1.87263227 1.75084877 0.00092564 -0.00450531 0.00140862 +Au 1.35755444 -1.35755336 1.35755444 -0.00112857 0.00184128 0.00016241 +Au 0.14972784 -0.14972670 3.77320766 0.00020295 0.00266403 -0.00157101 +3 +Lattice="2.683689832687378 -2.683689832687378 2.683689832687378 2.2961530685424805 2.2961530685424805 0.0 -2.2961530685424805 -0.0 2.2961530685424805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.066787719726562 pbc="T T T" +B 1.65994799 0.63620514 1.65994799 0.02927891 -0.00832839 -0.00118605 +Au 0.16265063 -0.16265063 0.16265063 0.19246674 -0.20769088 0.20691197 +Au 0.86109221 -0.86109221 3.15724540 -0.22174567 0.21601927 -0.20572585 +2 +Lattice="3.0541207790374756 0.0 0.0 0.0 3.0541207790374756 0.0 0.0 0.0 3.0541207790374756" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.824103355407715 pbc="T T T" +Li 1.52706039 1.52706039 1.52706039 0.00070171 0.00381835 0.00249654 +Au 0.00000000 0.00000000 0.00000000 -0.00070171 -0.00381833 -0.00249656 +3 +Lattice="1.582466721534729 -1.582466721534729 1.582466721534729 3.0736799240112305 3.0736799240112305 0.0 -3.0736799240112305 0.0 3.0736799240112305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.547956466674805 pbc="T T T" +Zn 0.00545965 -0.00545965 3.07913971 0.00065767 0.00381885 -0.00330043 +Zn 1.57700706 1.49667299 1.57700706 0.00274887 -0.00393474 0.00508280 +Au 4.65614700 1.49121332 1.58246672 -0.00340651 0.00011586 -0.00178237 +3 +Lattice="1.6327003240585327 -1.6327003240585327 1.6327003240585327 2.3909757137298584 2.3909757137298584 -0.0 -2.3909757137298584 0.0 2.3909757137298584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.368788719177246 pbc="T T T" +H -0.79699212 0.79699212 1.59398425 0.00287573 -0.00111839 -0.00145201 +H 0.79699171 1.59398401 0.79699230 -0.00492277 -0.00086159 0.00360189 +Au -0.00000019 0.00000019 0.00000039 0.00204705 0.00198004 -0.00214982 +3 +Lattice="3.6545403003692627 -0.0 0.0 -0.0 3.6545403003692627 0.0 -1.8272701501846313 -1.8272701501846313 6.145488262176514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.130764007568359 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00530061 -0.00207263 0.01114060 +I 0.00000000 0.00000000 4.38512659 0.00471185 -0.00036237 -0.01006896 +I 1.82727015 1.82727015 1.76036179 0.00058880 0.00243501 -0.00107154 +3 +Lattice="3.6566221714019775 0.0 0.0 0.0 3.6566221714019775 0.0 -1.8283110857009888 -1.8283110857009888 4.51144552230835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.369112968444824 pbc="T T T" +Er 1.82831109 1.82831109 1.50381529 -0.00309833 -0.00576350 0.00032047 +Au 0.00000000 0.00000000 -0.01000497 0.00081759 0.00602037 -0.11207927 +Au 0.00000000 0.00000000 3.01763558 0.00228075 -0.00025688 0.11175880 +3 +Lattice="-1.7097582817077637 1.7097582817077637 -2.415634870529175 1.7097578048706055 -1.7097578048706055 -2.415635585784912 -3.1169207096099854 -3.1169211864471436 2.415635347366333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.024069786071777 pbc="T T T" +Mg 0.00000000 0.00000000 0.00000000 0.00142510 -0.00212015 0.00009657 +Au -2.10964060 -2.10964060 0.00000000 0.02900108 0.03340745 0.00209194 +Au -1.00728059 -1.00727999 -2.41563535 -0.03042619 -0.03128727 -0.00218852 +3 +Lattice="2.835846424102783 -0.0 0.0 -0.0 2.835846424102783 0.0 -1.4179232120513916 -1.4179232120513916 6.536930561065674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.39995288848877 pbc="T T T" +As 1.41792321 1.41792321 2.17897630 0.00594502 0.00138808 -0.00151613 +Au 1.41792321 1.41792321 6.52513123 -0.00218672 -0.00112843 0.10143910 +Au 0.00000000 0.00000000 4.36975193 -0.00375829 -0.00025965 -0.09992300 +3 +Lattice="2.9323625564575195 0.0 0.0 0.0 2.9323625564575195 0.0 -1.4661812782287598 -1.4661812782287598 4.526949882507324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.784174919128418 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00135805 -0.01950120 -0.00181565 +F 0.00000000 0.00000000 3.28817892 -0.00079411 0.01319531 -0.27062893 +F 1.46618128 1.46618128 1.23877120 0.00215215 0.00630591 0.27244437 +3 +Lattice="3.2662041187286377 -0.0 0.0 -0.0 3.2662041187286377 0.0 -1.6331020593643188 -1.6331020593643188 6.427046775817871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.322526931762695 pbc="T T T" +Sn 0.00000000 0.00000000 4.55176544 -0.00112992 -0.00357750 -0.02487157 +Sn 1.63310206 1.63310206 1.87528121 -0.00251690 -0.00297241 0.02339556 +Au 0.00000000 0.00000000 0.00000000 0.00364683 0.00654991 0.00147601 +2 +Lattice="3.5256335735321045 -0.0 -0.0 0.0 3.5256335735321045 -0.0 -0.0 -0.0 3.5256335735321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.081693649291992 pbc="T T T" +Ho 1.76281679 1.76281679 1.76281679 -0.00908053 0.00686818 -0.00378016 +Au 0.00000000 0.00000000 0.00000000 0.00908050 -0.00686818 0.00378016 +3 +Lattice="3.1437723636627197 -3.1437723636627197 3.1437723636627197 2.928178071975708 2.928177833557129 -1.1600000249245568e-07 -2.928178071975708 -1.1600000249245568e-07 2.928177833557129" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.686644554138184 pbc="T T T" +Tl 0.12356813 2.80460858 3.05174541 0.10844461 -0.10961561 0.10725280 +Tl 0.99622148 -0.99622262 3.92439890 -0.10996148 0.11105505 -0.11277047 +Au 2.02398372 0.90419304 2.02398324 0.00151687 -0.00143945 0.00551768 +3 +Lattice="-2.2546050548553467 2.2546050548553467 -1.6036227941513062 2.2546050548553467 -2.2546050548553467 -1.6036227941513062 -3.3891468048095703 -3.3891468048095703 1.6036227941513062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.442927360534668 pbc="T T T" +Au -2.41299152 -2.41299152 0.00000000 0.33683923 0.34652942 0.00455863 +Au -0.97615528 -0.97615528 -1.60362279 -0.36294010 -0.35703990 0.02804409 +N 0.00000000 0.00000000 0.00000000 0.02610088 0.01051053 -0.03260271 +3 +Lattice="-1.38444185256958 1.38444185256958 -1.9539343118667603 1.3844413757324219 -1.3844413757324219 -1.953934907913208 -4.29263973236084 -4.292640209197998 1.9539345502853394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.772216796875 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 -0.00002577 -0.00037585 0.00127205 +Au -2.94983697 -2.94983697 0.00000000 0.03779165 0.03881729 0.00082775 +Au -1.34280288 -1.34280252 -1.95393455 -0.03776590 -0.03844145 -0.00209983 +2 +Lattice="-1.6527502536773682 1.6527502536773682 -1.3505171537399292 1.6527502536773682 -1.6527502536773682 -1.3505171537399292 -5.315278053283691 -5.315278053283691 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4133028984069824 pbc="T T T" +Au -2.65763950 -2.65763950 -1.35051680 -0.00229806 0.00797625 -0.00174071 +Ne -0.00000035 -0.00000035 0.00000027 0.00229806 -0.00797625 0.00174070 +3 +Lattice="3.6631457805633545 0.0 0.0 0.0 3.6631457805633545 0.0 -1.8315728902816772 -1.8315728902816772 4.7760820388793945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.4253511428833 pbc="T T T" +Au 1.83157289 1.83157289 4.36130524 -0.00494437 -0.00382479 0.25810888 +Au 0.00000000 0.00000000 3.59883237 0.00082370 0.00137060 -0.26443642 +Br 1.83157289 1.83157289 1.59202778 0.00412068 0.00245421 0.00632755 +3 +Lattice="1.7491077184677124 -1.7491077184677124 1.7491077184677124 3.257132053375244 3.257132053375244 0.0 -3.257132053375244 -0.0 3.257132053375244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.018431663513184 pbc="T T T" +In 1.66874683 1.58838511 1.66874683 0.00712129 -0.00293382 -0.00292843 +Au 1.75894570 -1.75894570 1.75894570 -0.05654716 0.05169148 -0.04831250 +Au 0.07052388 -0.07052388 3.32765579 0.04942588 -0.04875764 0.05124092 +3 +Lattice="-3.212010383605957 3.212010383605957 -1.4991707801818848 3.212010383605957 -3.212010383605957 -1.4991707801818848 -3.6968953609466553 -3.6968953609466553 1.4991707801818848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.403606414794922 pbc="T T T" +Au -2.46459699 -2.46459699 0.00000000 -0.02720225 0.00491886 -0.01792359 +O -1.59125876 -1.59125876 -1.49917078 0.03259832 0.02378392 0.00338103 +O -3.33793521 -3.33793521 -1.49917078 -0.00539613 -0.02870286 0.01454259 +3 +Lattice="1.5955102443695068 -1.5955102443695068 1.5955102443695068 3.436094284057617 3.436094284057617 0.0 -3.436094284057617 0.0 3.436094284057617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.558221817016602 pbc="T T T" +Nd -0.34770358 0.34770358 3.08839202 0.00503127 -0.00947678 -0.01566200 +Nd 1.94321311 1.49288130 1.94321430 -0.00962718 -0.00189209 0.01109057 +Au -0.00000039 0.00000039 0.00000078 0.00459590 0.01136889 0.00457140 +3 +Lattice="3.884073257446289 0.0 0.0 -0.0 3.884073257446289 -0.0 -1.9420366287231445 -1.9420366287231445 4.4272050857543945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.458602905273438 pbc="T T T" +Tb 0.00000000 0.00000000 3.14482856 -0.00163272 -0.00057532 0.03305289 +Tb 1.94203663 1.94203663 1.28237665 -0.00845360 0.00394645 -0.03776467 +Au 0.00000000 0.00000000 0.00000000 0.01008633 -0.00337114 0.00471177 +3 +Lattice="3.7937302589416504 -6.450000000768341e-07 -2.5800000003073364e-06 -6.450000000768341e-07 3.7937302589416504 -2.5800000003073364e-06 -1.8968627452850342 -1.8968627452850342 4.798268795013428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.015809535980225 pbc="T T T" +Na 0.00000141 0.00000141 3.33238363 0.00134106 0.00192612 0.01626408 +Na 1.89686537 1.89686537 1.46588004 0.00005889 0.00195814 -0.01335956 +Au 3.79372954 3.79372954 -0.00000516 -0.00139994 -0.00388427 -0.00290450 +3 +Lattice="1.9378979206085205 -1.9378979206085205 1.9378979206085205 2.6110808849334717 2.6110808849334717 -0.0 -2.6110808849334717 -0.0 2.6110808849334717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.475872039794922 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00876439 -0.00571627 -0.01301636 +F 0.64859772 -0.64859772 3.25967860 -0.16849354 0.17670296 -0.15592608 +F 1.28930020 1.32178068 1.28930020 0.17725794 -0.17098670 0.16894244 +3 +Lattice="3.6761832237243652 -0.0 -0.0 -0.0 3.6761832237243652 0.0 -1.8380916118621826 -1.8380916118621826 4.532814025878906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.790003776550293 pbc="T T T" +Tb 1.83809161 1.83809161 1.51093769 -0.01055021 0.01554073 0.02100487 +Au 0.00000000 0.00000000 -0.01169315 0.00657457 -0.00777489 -0.05511932 +Au 0.00000000 0.00000000 3.03356838 0.00397566 -0.00776585 0.03411449 +3 +Lattice="2.9336206912994385 -2.9336206912994385 2.9336206912994385 2.9416022300720215 2.9416022300720215 -0.0 -2.9416022300720215 0.0 2.9416022300720215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.973316192626953 pbc="T T T" +Te 1.10272348 -1.10272348 4.04432583 -0.02614263 0.02802868 -0.02913516 +Te 1.83089709 1.11070514 1.83089709 0.02166276 -0.01506457 0.01693250 +Au 0.00000000 0.00000000 0.00000000 0.00447985 -0.01296412 0.01220265 +3 +Lattice="-2.2789056301116943 2.2789056301116943 -2.005706548690796 2.2789056301116943 -2.2789056301116943 -2.005706548690796 -4.389052867889404 -4.389052867889404 2.005706548690796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.4459228515625 pbc="T T T" +Te -1.64866698 -1.64866698 -2.00570488 0.00464185 0.00349826 -0.00217377 +Te -4.20340633 -4.20340633 -2.00570488 -0.00193773 -0.00204857 -0.00134111 +Au -2.92603660 -2.92603660 0.00000161 -0.00270411 -0.00144971 0.00351490 +3 +Lattice="-2.400576114654541 2.400576114654541 -1.8721528053283691 2.400576114654541 -2.400576114654541 -1.8721528053283691 -4.249622821807861 -4.249622821807861 1.8721528053283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.545125961303711 pbc="T T T" +Au -2.77183509 -2.77183509 0.00000000 0.16383645 0.16720574 -0.00070547 +Au -1.47778773 -1.47778773 -1.87215281 -0.17997009 -0.17842481 0.00975532 +I 0.00000000 0.00000000 0.00000000 0.01613365 0.01121906 -0.00904985 +3 +Lattice="-1.5080879926681519 1.5080879926681519 -1.8221802711486816 1.5080879926681519 -1.5080879926681519 -1.8221802711486816 -4.694014549255371 -4.694014549255371 1.8221802711486816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.616527557373047 pbc="T T T" +Ta -1.56723833 -1.56723833 -1.82217968 -0.24544977 -0.24294136 -0.00118108 +Ta 0.00256764 0.00256764 0.00000056 0.24887022 0.24913137 -0.00061162 +Au -3.12934279 -3.12934279 0.00000056 -0.00342041 -0.00619007 0.00179270 +3 +Lattice="3.2111666202545166 0.0 -0.0 0.0 3.2111666202545166 -0.0 -1.6055833101272583 -1.6055833101272583 5.771195888519287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.635835647583008 pbc="T T T" +Hf 0.00000000 0.00000000 3.90266061 -0.00641934 0.00147413 -0.00395095 +Hf 1.60558331 1.60558331 1.86853552 0.00676225 0.00783820 0.02753240 +Au 0.00000000 0.00000000 0.00000000 -0.00034291 -0.00931234 -0.02358141 +3 +Lattice="-1.6320840120315552 1.6320840120315552 -2.3083224296569824 1.632083535194397 -1.632083535194397 -2.3083231449127197 -4.075545310974121 -4.075545787811279 2.3083229064941406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.457590103149414 pbc="T T T" +Zr -1.41506147 -1.41506088 -2.30832219 0.15972197 0.15436018 0.00667498 +Zr -4.01899958 -4.01899910 -2.30832219 -0.15184134 -0.15672529 -0.01296208 +Au -2.71703029 -2.71703029 0.00000065 -0.00788063 0.00236511 0.00628710 +3 +Lattice="3.237372636795044 -0.0 0.0 -0.0 3.237372636795044 0.0 -1.618686318397522 -1.618686318397522 4.279318332672119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.938159942626953 pbc="T T T" +Li 0.00000000 0.00000000 2.93799043 0.00058226 0.00172572 -0.06800190 +Li 1.61868632 1.61868632 1.34132791 0.00085171 0.00260641 0.06916283 +Au 0.00000000 0.00000000 0.00000000 -0.00143398 -0.00433210 -0.00116099 +3 +Lattice="3.382685661315918 -0.0 0.0 0.0 3.382685661315918 0.0 -1.691342830657959 -1.691342830657959 4.414029598236084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.38082218170166 pbc="T T T" +Ag 0.00000000 0.00000000 2.94273162 0.00002797 -0.00019628 -0.06274124 +Ag 1.69134283 1.69134283 1.47129822 -0.00097821 0.00013933 0.06452119 +Au 0.00000000 0.00000000 0.00000000 0.00095024 0.00005697 -0.00177990 +3 +Lattice="-1.52113676071167 1.52113676071167 -2.118313789367676 1.5211362838745117 -1.5211362838745117 -2.118314504623413 -4.6151885986328125 -4.615189075469971 2.118314266204834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.973773956298828 pbc="T T T" +Hg -3.13820481 -3.13820481 0.00000000 -0.06130625 -0.06308714 -0.00012124 +Hg -1.47698438 -1.47698390 -2.11831427 0.06415411 0.06165379 0.00189303 +Au 0.00000000 0.00000000 0.00000000 -0.00284789 0.00143337 -0.00177179 +2 +Lattice="-1.4629524946212769 1.4629524946212769 -2.0689265727996826 1.4629520177841187 -1.4629520177841187 -2.06892728805542 -2.0689268112182617 -2.0689268112182617 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.241896629333496 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 -0.00761685 -0.00715703 0.00390964 +Au -1.03446364 -1.03446317 -2.06892681 0.00761684 0.00715703 -0.00390965 +3 +Lattice="-1.7351206541061401 1.7351206541061401 -2.435925006866455 1.735120177268982 -1.735120177268982 -2.4359257221221924 -2.972486972808838 -2.972487449645996 2.4359254837036133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.501459121704102 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 0.00437032 0.00257816 0.00099258 +Au -1.99673462 -1.99673462 0.00000000 -0.03950996 -0.03947135 0.00081911 +Au -0.97575289 -0.97575235 -2.43592548 0.03513966 0.03689322 -0.00181169 +3 +Lattice="2.1764330863952637 -2.1764330863952637 2.1764330863952637 2.340230703353882 2.340230703353882 -0.0 -2.340230703353882 -0.0 2.340230703353882" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.074847221374512 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00360186 0.02097305 0.00105713 +O 0.90196025 -0.90196025 3.24219108 0.04954261 -0.06818464 0.05619341 +O 1.27447295 1.06575787 1.27447295 -0.05314447 0.04721162 -0.05725059 +3 +Lattice="3.4035048484802246 0.0 -0.0 0.0 3.4035048484802246 0.0 -1.7017524242401123 -1.7017524242401123 5.095186710357666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.59480094909668 pbc="T T T" +Nd 0.00000000 0.00000000 3.11559391 0.00004438 0.00304471 1.03796864 +Nd 1.70175242 1.70175242 1.97959304 -0.00417034 -0.00137812 -1.04142749 +Au 0.00000000 0.00000000 0.00000000 0.00412597 -0.00166658 0.00345894 +3 +Lattice="3.4072084426879883 -0.0 0.0 0.0 3.4072084426879883 -0.0 -1.7036042213439941 -1.7036042213439941 4.373107433319092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45240020751953 pbc="T T T" +Ta 1.70360422 1.70360422 1.45770180 0.00468562 -0.00973852 -0.00388234 +Au 1.70360422 1.70360422 4.35386515 -0.00808121 -0.00036333 0.28872472 +Au 0.00000000 0.00000000 2.93464613 0.00339570 0.01010185 -0.28484240 +3 +Lattice="2.788604259490967 0.0 -0.0 -0.0 2.788604259490967 -0.0 -1.3943021297454834 -1.3943021297454834 4.377302646636963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.686931610107422 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.01404400 -0.00735167 -0.00964508 +O 0.00000000 0.00000000 3.19304395 0.00301007 0.00843653 -0.44363737 +O 1.39430213 1.39430213 1.18425882 -0.01705396 -0.00108501 0.45328242 +2 +Lattice="3.3536367416381836 0.0 0.0 0.0 3.3536367416381836 0.0 0.0 0.0 3.3536367416381836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.363463401794434 pbc="T T T" +Sc 1.67681837 1.67681837 1.67681837 0.00141699 0.00545385 -0.00068902 +Au 0.00000000 0.00000000 0.00000000 -0.00141698 -0.00545385 0.00068902 +3 +Lattice="1.5271328687667847 -1.5271328687667847 1.5271328687667847 3.2424354553222656 3.2424354553222656 -0.0 -3.2424354553222656 0.0 3.2424354553222656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.768524169921875 pbc="T T T" +W -0.09003813 0.09003813 3.15239787 0.25629789 -0.24224339 0.25983435 +W 1.61717069 1.62526476 1.61717117 -0.25250319 0.23467246 -0.25027144 +Au -0.00000018 0.00000018 0.00000035 -0.00379470 0.00757104 -0.00956285 +3 +Lattice="-2.146533727645874 2.146533727645874 -1.572535753250122 2.146533727645874 -2.146533727645874 -1.572535753250122 -3.5822067260742188 -3.5822067260742188 1.572535753250122" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.728167533874512 pbc="T T T" +B 0.00000000 0.00000000 0.00000000 0.00241539 0.01612923 -0.02511254 +Au -2.58860707 -2.58860707 0.00000000 0.16147590 0.15923256 0.01744880 +Au -0.99359953 -0.99359953 -1.57253575 -0.16389120 -0.17536193 0.00766372 +3 +Lattice="1.6180323362350464 -1.6180323362350464 1.6180323362350464 3.4049034118652344 3.4049034118652344 -0.0 -3.4049034118652344 -0.0 3.4049034118652344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.079230308532715 pbc="T T T" +Au 0.53934443 -0.53934443 0.53934443 -0.00509374 -0.00514419 -0.00012408 +Au -0.59562337 0.59562337 2.80927992 -0.00381580 -0.00154477 0.00289442 +Se 1.67431223 1.73059118 1.67431223 0.00890955 0.00668896 -0.00277032 +3 +Lattice="3.263282537460327 -0.0 -0.0 -0.0 3.263282537460327 0.0 -1.6316412687301636 -1.6316412687301636 5.76658821105957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.45572280883789 pbc="T T T" +Zr 0.00000000 0.00000000 3.92367363 -0.00718142 -0.00712161 -0.21236239 +Zr 1.63164127 1.63164127 1.84291446 0.00907299 0.00970019 0.22412659 +Au 0.00000000 3.26328254 0.00000000 -0.00189156 -0.00257857 -0.01176418 +2 +Lattice="-1.6392755508422852 1.6392755508422852 -2.3182928562164307 1.6392760276794434 -1.6392760276794434 -2.3182921409606934 -2.7960240840911865 -2.7960240840911865 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.077592849731445 pbc="T T T" +Sb 0.00000000 0.00000000 0.00000000 0.00701701 0.00724601 0.00077200 +Au -1.39801180 -1.39801228 -2.31829262 -0.00701701 -0.00724601 -0.00077200 +3 +Lattice="1.5472873449325562 -1.5472873449325562 1.5472873449325562 3.086961507797241 3.086961507797241 0.0 -3.086961507797241 -0.0 3.086961507797241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.527027130126953 pbc="T T T" +Ru -0.25534290 0.25534290 2.83161783 0.00440197 0.01434804 0.00048087 +Ru 1.80263150 1.28433013 1.80263066 -0.00018850 -0.00422302 -0.01020081 +Au 0.00000063 -0.00000063 -0.00000018 -0.00421345 -0.01012504 0.00971992 +3 +Lattice="3.6229500770568848 0.0 -0.0 -0.0 3.6229500770568848 0.0 -1.8114750385284424 -1.8114750385284424 4.838950157165527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.424483299255371 pbc="T T T" +Na 1.81147504 1.81147504 1.61298418 -0.00044798 -0.00057002 -0.00159802 +Au 1.81147504 1.81147504 4.46337986 -0.00306858 -0.00197565 0.00351480 +Au 0.00000000 0.00000000 3.60153890 0.00351657 0.00254566 -0.00191672 +2 +Lattice="-2.3944711685180664 2.3944711685180664 -1.479932188987732 2.3944711685180664 -2.3944711685180664 -1.479932188987732 -2.0929739475250244 -2.0929739475250244 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.379423141479492 pbc="T T T" +Au -1.04648733 -1.04648733 -1.47993326 -0.03084645 -0.00906855 0.00608534 +N -0.00000038 -0.00000038 -0.00000113 0.03084649 0.00906852 -0.00608530 +3 +Lattice="-2.240933656692505 2.240933656692505 -1.8446965217590332 2.240933656692505 -2.240933656692505 -1.8446965217590332 -7.339686393737793 -7.339686393737793 1.8446965217590332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.100731372833252 pbc="T T T" +Au -4.89312363 -4.89312363 0.00000000 -0.00618120 -0.00386840 0.00147991 +Xe -2.64750051 -2.64750051 -1.84469652 -0.17391819 -0.17367676 0.00017661 +Xe -7.13874674 -7.13874674 -1.84469652 0.18009941 0.17754516 -0.00165650 +3 +Lattice="3.4571194648742676 -0.0 0.0 -0.0 3.4571194648742676 0.0 -1.7285597324371338 -1.7285597324371338 6.15133810043335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.895283699035645 pbc="T T T" +Tl 0.00000000 0.00000000 0.23796488 -0.00056388 -0.00016427 0.04039659 +Tl 0.00000000 0.00000000 3.86292768 -0.00156024 0.00060929 -0.04692331 +Au 1.72855973 1.72855973 2.05044627 0.00212412 -0.00044502 0.00652675 +3 +Lattice="1.6222875118255615 -1.6222875118255615 1.6222875118255615 3.505826473236084 3.505826473236084 -0.0 -3.505826473236084 -0.0 3.505826473236084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.821670532226562 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00643413 0.00270149 -0.00248893 +Se -1.16860878 1.16860878 2.33721757 0.00285615 0.00292178 -0.00007160 +Se 1.16860878 2.33721757 1.16860878 -0.00929028 -0.00562326 0.00256055 +2 +Lattice="-1.6208233833312988 1.6208233833312988 -1.4168319702148438 1.6208233833312988 -1.6208233833312988 -1.4168319702148438 -3.44655179977417 -3.44655179977417 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.891765594482422 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 0.00519675 0.00179987 -0.00859523 +Au -1.72327590 -1.72327590 -1.41683209 -0.00519678 -0.00179988 0.00859505 +3 +Lattice="-1.7704379558563232 1.7704379558563232 -2.5034584999084473 1.770437479019165 -1.770437479019165 -2.5034594535827637 -3.0814387798309326 -3.081439256668091 2.5034589767456055" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.399517059326172 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 0.00323972 0.00996944 0.00365823 +Au -2.04437995 -2.04437995 0.00000000 -0.01427284 -0.02081101 0.00118028 +Au -1.03705931 -1.03705871 -2.50345898 0.01103316 0.01084157 -0.00483849 +3 +Lattice="-1.4511010646820068 1.4511010646820068 -2.0590322017669678 1.4511005878448486 -1.4511005878448486 -2.059032678604126 -4.0989580154418945 -4.098958492279053 2.059032440185547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.539908409118652 pbc="T T T" +Al -1.40495837 -1.40495789 -2.05903172 0.08667469 0.08019850 -0.00156673 +Al -4.06031799 -4.06031752 -2.05903172 -0.08357780 -0.09002553 0.00206470 +Au -2.73263812 -2.73263812 0.00000058 -0.00309687 0.00982707 -0.00049797 +2 +Lattice="2.9845082759857178 -0.0 -0.0 -0.0 2.9845082759857178 -0.0 -0.0 -0.0 2.9845082759857178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.194133281707764 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00947862 -0.00728320 -0.00369577 +F 1.49225414 1.49225414 1.49225414 -0.00947865 0.00728315 0.00369580 +3 +Lattice="3.621090888977051 -0.0 -0.0 0.0 3.621090888977051 -0.0 -1.8105454444885254 -1.8105454444885254 4.264191627502441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.171045303344727 pbc="T T T" +In 1.81054544 1.81054544 1.42139745 0.00509974 -0.00292526 0.00049454 +Au 1.81054544 1.81054544 4.26141119 -0.00359536 0.00096746 0.00558244 +Au 0.00000000 0.00000000 2.84557533 -0.00150438 0.00195780 -0.00607700 +2 +Lattice="-2.009446859359741 2.009446859359741 -2.8417861461639404 2.009446382522583 -2.009446382522583 -2.8417868614196777 -2.8417866230010986 -2.8417866230010986 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.069277286529541 pbc="T T T" +Rb 0.00000000 0.00000000 0.00000000 0.00162318 -0.00062074 -0.00001934 +Au -1.42089367 -1.42089295 -2.84178638 -0.00162318 0.00062075 0.00001934 +3 +Lattice="3.540925979614258 0.0 0.0 -0.0 3.540925979614258 0.0 -1.770462989807129 -1.770462989807129 4.357800006866455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.40156364440918 pbc="T T T" +Zr 1.77046299 1.77046299 1.45260012 -0.00450187 0.00314647 0.00605147 +Au 1.77046299 1.77046299 4.34388399 0.00069079 -0.00030510 0.01831473 +Au 0.00000000 0.00000000 2.91911650 0.00381109 -0.00284136 -0.02436619 +3 +Lattice="1.6116102933883667 -1.6116102933883667 1.6116102933883667 3.2274796962738037 3.2274796962738037 -0.0 -3.2274796962738037 -0.0 3.2274796962738037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.372125625610352 pbc="T T T" +Ag -0.00509163 0.00509163 3.22238803 -0.00847479 0.00530485 -0.00692561 +Ag 1.61670196 1.61077774 1.61670196 0.00507927 -0.00709616 0.00962406 +Au 0.00000000 0.00000000 0.00000000 0.00339552 0.00179132 -0.00269845 +3 +Lattice="-2.445629835128784 2.445629835128784 -1.851623296737671 2.445629835128784 -2.445629835128784 -1.851623296737671 -3.94928240776062 -3.94928240776062 1.851623296737671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.07406234741211 pbc="T T T" +Au -2.63285351 -2.63285351 0.00000000 0.00549243 0.02195554 0.00321958 +Se -1.48364854 -1.48364854 -1.85162330 0.11343133 0.10487315 0.00066568 +Se -3.78205872 -3.78205872 -1.85162330 -0.11892375 -0.12682864 -0.00388527 +3 +Lattice="-1.7400156259536743 1.7400156259536743 -2.4604413509368896 1.7400150299072266 -1.7400150299072266 -2.460442066192627 -3.468883514404297 -3.468883991241455 2.460441827774048" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.439955711364746 pbc="T T T" +Gd -1.03867185 -1.03867126 -2.46044111 -0.13404423 -0.13661325 -0.00996766 +Gd -3.58650661 -3.58650613 -2.46044111 0.15208299 0.15085980 -0.00691376 +Au -2.31258893 -2.31258893 0.00000070 -0.01803877 -0.01424654 0.01688142 +3 +Lattice="1.8742765188217163 -1.8742765188217163 1.8742765188217163 3.2663018703460693 3.2663018703460693 -0.0 -3.2663018703460693 -0.0 3.2663018703460693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.357292175292969 pbc="T T T" +Dy -0.14746341 0.14746341 3.11883807 -0.00343841 -0.00668756 -0.02755643 +Dy 2.02174020 1.24456155 2.02173972 0.00959514 -0.00746005 0.01402410 +Au 0.00000013 3.26630163 3.26630163 -0.00615672 0.01414762 0.01353232 +3 +Lattice="-1.6707473993301392 1.6707473993301392 -2.363056182861328 1.670746922492981 -1.670746922492981 -2.3630568981170654 -3.613409996032715 -3.613410472869873 2.3630564212799072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.213205337524414 pbc="T T T" +Pm -0.98578584 -0.98578531 -2.36305594 -0.44559312 -0.45561293 -0.01167198 +Pm -3.83209610 -3.83209562 -2.36305594 0.46345830 0.47975835 0.01220982 +Au -2.40894079 -2.40894079 0.00000067 -0.01786521 -0.02414540 -0.00053784 +3 +Lattice="2.862265110015869 -2.862265110015869 2.862265110015869 2.898284912109375 2.898284912109375 0.0 -2.898284912109375 0.0 2.898284912109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.86450481414795 pbc="T T T" +Sb 1.03456891 -1.03456891 3.93285179 -0.02070349 0.02267043 -0.02092913 +Sb 1.82769752 1.07058728 1.82769561 0.01517567 -0.01868817 0.01954373 +Au 0.00000066 2.89828420 2.89828348 0.00552782 -0.00398230 0.00138542 +3 +Lattice="-1.5199874639511108 1.5199874639511108 -2.1503140926361084 1.5199869871139526 -1.5199869871139526 -2.1503148078918457 -3.0375494956970215 -3.0375499725341797 2.1503143310546875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.822440147399902 pbc="T T T" +Cu -0.94435775 -0.94435728 -2.15031385 0.02003458 0.01687028 -0.00162722 +Cu -0.06815972 -0.06815972 0.00000061 -0.01207098 -0.01388884 -0.00013885 +Au -2.02503347 -2.02503347 0.00000061 -0.00796363 -0.00298146 0.00176609 +3 +Lattice="3.506337881088257 -0.0 0.0 -0.0 3.506337881088257 0.0 -1.7531689405441284 -1.7531689405441284 5.114893913269043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.573749542236328 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00376196 0.00223106 0.00915527 +Au 0.00000000 0.00000000 3.22513938 -0.00534256 -0.00351591 0.01187728 +Au 1.75316894 1.75316894 1.88975441 0.00158060 0.00128485 -0.02103254 +3 +Lattice="3.417802333831787 0.0 0.0 0.0 3.417802333831787 0.0 -1.7089011669158936 -1.7089011669158936 4.407567501068115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.026971817016602 pbc="T T T" +Mg 1.70890117 1.70890117 1.46918964 -0.00273797 -0.00101313 -0.00078059 +Au 0.00000000 0.00000000 0.04483810 -0.00097035 -0.00109852 -0.04586887 +Au 0.00000000 0.00000000 2.89354134 0.00370832 0.00211164 0.04664946 +2 +Lattice="-1.875527024269104 1.875527024269104 -2.652395486831665 1.8755264282226562 -1.8755264282226562 -2.6523962020874023 -2.652395248413086 -2.652395248413086 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.025412559509277 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 0.00579453 -0.00441727 -0.00086756 +Au -1.32619798 -1.32619739 -2.65239573 -0.00579451 0.00441727 0.00086756 +3 +Lattice="-1.8456439971923828 1.845646858215332 -2.5776073932647705 1.8456463813781738 -1.845643401145935 -2.577608346939087 -3.1029796600341797 -3.102980136871338 2.5776054859161377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.056041717529297 pbc="T T T" +Sb 0.00000000 0.00000000 0.00000000 0.01430931 0.00741733 -0.00022481 +Au -2.02818871 -2.02818871 -0.00000165 -0.05465388 -0.04987947 0.00015208 +Au -1.07478845 -1.07478797 -2.57760882 0.04034456 0.04246215 0.00007273 +3 +Lattice="1.5447598695755005 -1.5447598695755005 1.5447598695755005 3.246417760848999 3.246417760848999 -0.0 -3.246417760848999 -0.0 3.246417760848999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40728187561035 pbc="T T T" +Mo 1.59705913 1.64935756 1.59705913 -0.00263187 0.00156799 -0.00225851 +Au 1.28729975 -1.28730083 1.28729975 -0.00613651 -0.00428182 0.00673860 +Au 0.20516053 -0.20516160 3.45157838 0.00876836 0.00271386 -0.00448011 +3 +Lattice="3.1117541790008545 -3.1117541790008545 3.1117541790008545 2.5882654190063477 2.5882654190063477 -0.0 -2.5882654190063477 -0.0 2.5882654190063477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.250215530395508 pbc="T T T" +Eu 1.04492450 -1.04492450 3.63318992 0.39593250 -0.38562915 0.36575010 +Eu 2.06682968 0.52143586 2.06682968 -0.38553515 0.38373512 -0.36904463 +Au 0.00000000 0.00000000 0.00000000 -0.01039733 0.00189401 0.00329445 +3 +Lattice="-1.7534464597702026 1.7534464597702026 -2.472783088684082 1.7534459829330444 -1.7534459829330444 -2.4727838039398193 -3.6230945587158203 -3.6230952739715576 2.472783327102661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.572281837463379 pbc="T T T" +Pb -2.41539717 -2.41539717 0.00000000 0.01048220 0.00712593 0.00351642 +Au -1.08065259 -1.08065212 -2.47278333 0.00199075 0.00446365 0.00108739 +Au -0.12704688 -0.12704688 0.00000000 -0.01247295 -0.01158958 -0.00460382 +3 +Lattice="3.014859199523926 0.0 0.0 -0.0 3.014859199523926 0.0 -1.507429599761963 -1.507429599761963 5.955181121826172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.169831275939941 pbc="T T T" +Ge 0.00000000 0.00000000 4.09550667 -0.00011818 0.00283932 0.01070669 +Ge 1.50742960 1.50742960 1.85967445 -0.00069483 0.00129919 -0.01048800 +Au 0.00000000 0.00000000 0.00000000 0.00081302 -0.00413851 -0.00021870 +3 +Lattice="5.105100154876709 -5.105100154876709 5.105100154876709 3.895634174346924 3.895634174346924 0.0 -3.895634174346924 0.0 3.895634174346924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.230536937713623 pbc="T T T" +Cs 2.96777439 -2.96777439 6.86340857 0.10996395 -0.10688895 0.09105241 +Cs 2.13732576 1.75830853 2.13732576 -0.10222648 0.10883550 -0.10478188 +Au 0.00000000 0.00000000 0.00000000 -0.00773748 -0.00194655 0.01372944 +3 +Lattice="1.660510540008545 -1.660510540008545 1.660510540008545 3.1036927700042725 3.1036927700042725 -0.0 -3.1036927700042725 -0.0 3.1036927700042725" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.882064819335938 pbc="T T T" +Zn 1.58806837 1.51562536 1.58806837 0.00240495 0.00820264 -0.00012504 +Au 3.21072912 2.99665737 0.10703635 -0.02753045 0.01989481 -0.02462399 +Au -0.03459248 0.03459334 3.06910038 0.02512550 -0.02809745 0.02474904 +3 +Lattice="3.700404644012451 -0.0 0.0 0.0 3.700404644012451 -0.0 -1.8502023220062256 -1.8502023220062256 4.588793754577637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.394708633422852 pbc="T T T" +Nd 1.85020232 1.85020232 1.52959764 -0.00407657 -0.00389116 0.00231834 +Au 1.85020232 1.85020232 4.56434488 0.00264998 0.00205204 -0.11737006 +Au 0.00000000 0.00000000 3.08364439 0.00142657 0.00183913 0.11505172 +2 +Lattice="3.55195951461792 -0.0 -0.0 0.0 3.55195951461792 0.0 -0.0 0.0 3.55195951461792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.964555740356445 pbc="T T T" +Eu 1.77597976 1.77597976 1.77597976 0.00255297 0.00773610 -0.00153462 +Au 0.00000000 0.00000000 0.00000000 -0.00255296 -0.00773610 0.00153461 +3 +Lattice="-1.6739188432693481 1.6739188432693481 -1.3940507173538208 1.6739188432693481 -1.6739188432693481 -1.3940507173538208 -5.124526023864746 -5.124526023864746 1.3940507173538208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.14809799194336 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 -0.00845634 0.00080657 -0.01365233 +Au -3.45041490 -3.45041490 0.00000000 0.05415601 0.04578803 0.00951985 +Au -1.67411089 -1.67411089 -1.39405072 -0.04569969 -0.04659457 0.00413245 +3 +Lattice="3.471797227859497 -3.471797227859497 3.471797227859497 3.639784097671509 3.639784097671509 0.0 -3.639784097671509 -0.0 3.639784097671509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2394251823425293 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.01126817 -0.01386420 -0.00077692 +Xe 1.37372971 -1.37372971 5.01351404 0.01502267 -0.00284912 0.01318218 +Xe 2.09806752 1.54171669 2.09806752 -0.00375448 0.01671334 -0.01240525 +3 +Lattice="3.5887837409973145 0.0 -0.0 0.0 3.5887837409973145 0.0 -1.7943918704986572 -1.7943918704986572 4.4307379722595215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.834054470062256 pbc="T T T" +Cd 0.00000000 0.00000000 2.98029041 0.00344531 0.00032175 0.09627963 +Cd 1.79439187 1.79439187 1.45044780 0.00246555 -0.00044312 -0.09719955 +Au 1.79439187 1.79439187 4.43073797 -0.00591086 0.00012136 0.00091990 +3 +Lattice="-1.9442739486694336 1.9442739486694336 -1.440260887145996 1.9442739486694336 -1.9442739486694336 -1.440260887145996 -4.634726524353027 -4.634726524353027 1.440260887145996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.167908668518066 pbc="T T T" +Au -3.13873386 -3.13873386 0.00000000 0.09964740 0.09887150 0.00206824 +Au -1.49599254 -1.49599254 -1.44026089 -0.10135707 -0.09663066 0.00386758 +S 0.00000000 0.00000000 0.00000000 0.00170974 -0.00224090 -0.00593580 +3 +Lattice="1.5208401679992676 -1.5208401679992676 1.5208401679992676 3.251274347305298 3.251274347305298 0.0 -3.251274347305298 0.0 3.251274347305298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.48334312438965 pbc="T T T" +Tc 1.59070468 1.66056848 1.59070468 0.00056026 0.00087934 0.00536094 +Au 1.26736665 -1.26736772 1.26736665 -0.00446339 -0.00296195 0.00059975 +Au 0.18360862 -0.18360966 3.43488288 0.00390306 0.00208268 -0.00596070 +3 +Lattice="-2.4787497520446777 2.4787497520446777 -1.8231356143951416 2.4787497520446777 -2.4787497520446777 -1.8231356143951416 -4.112565517425537 -4.112565517425537 1.8231356143951416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.383119583129883 pbc="T T T" +Au -2.74171090 -2.74171090 0.00000000 0.00493128 0.00657813 0.00437836 +Cl -1.62177479 -1.62177479 -1.82313561 -0.06337101 -0.06264193 -0.00191115 +Cl -3.86164713 -3.86164713 -1.82313561 0.05843975 0.05606379 -0.00246721 +3 +Lattice="3.6130435466766357 -0.0 0.0 -0.0 3.6130435466766357 0.0 -1.8065217733383179 -1.8065217733383179 3.8326992988586426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.421256065368652 pbc="T T T" +Al 0.00000000 0.00000000 2.57349443 -0.00007086 -0.00049420 -0.40260577 +Al 1.80652177 1.80652177 1.25920498 -0.00430172 -0.00825175 0.41203439 +Au 1.80652177 1.80652177 3.83269930 0.00437262 0.00874595 -0.00942861 +3 +Lattice="4.740320682525635 -9.999999717180685e-10 -3.999999886872274e-09 -9.999999717180685e-10 4.740320682525635 -3.999999886872274e-09 -2.3701603412628174 -2.3701603412628174 3.3586583137512207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.3541202545166 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.01454829 -0.00531302 0.00023854 +N 0.00000000 0.00000000 2.80538034 -0.00857538 0.00275913 -0.74495679 +N 2.37016034 2.37016034 0.55327809 -0.00597291 0.00255388 0.74471831 +3 +Lattice="1.5857747793197632 -1.5857747793197632 1.5857747793197632 3.1421918869018555 3.1421918869018555 -0.0 -3.1421918869018555 -0.0 3.1421918869018555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.846827507019043 pbc="T T T" +Li 1.57598913 1.56620276 1.57598913 -0.00203014 -0.00005064 0.00340617 +Au 0.08856985 -0.08856985 0.08856985 -0.00948089 0.00740880 -0.00877901 +Au -0.07878345 0.07878345 3.06340861 0.01151102 -0.00735816 0.00537284 +3 +Lattice="-1.4485273361206055 1.4485273361206055 -2.0542612075805664 1.4485268592834473 -1.4485268592834473 -2.0542619228363037 -3.517291307449341 -3.517291784286499 2.0542614459991455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.32142448425293 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 -0.00474885 -0.00866109 0.00750947 +Au -2.51456356 -2.51456356 0.00000000 0.02706304 0.02999621 -0.00223622 +Au -1.00272810 -1.00272763 -2.05426145 -0.02231420 -0.02133516 -0.00527323 +2 +Lattice="3.50929594039917 0.0 0.0 0.0 3.50929594039917 0.0 0.0 0.0 3.50929594039917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.229541301727295 pbc="T T T" +Yb 1.75464797 1.75464797 1.75464797 -0.00847519 0.00544297 -0.01180897 +Au 0.00000000 0.00000000 0.00000000 0.00847518 -0.00544298 0.01180896 +3 +Lattice="-2.1667227745056152 2.1667227745056152 -3.0643389225006104 2.166722059249878 -2.166722059249878 -3.0643398761749268 -6.114018440246582 -6.114019393920898 3.0643393993377686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.37909460067749 pbc="T T T" +Cs -2.69020438 -2.69020367 -3.06433845 -0.08182697 -0.08313067 -0.00502999 +Cs -5.46181965 -5.46181917 -3.06433845 0.08738078 0.08178872 -0.00167006 +Au -4.07601166 -4.07601166 0.00000087 -0.00555383 0.00134202 0.00670005 +2 +Lattice="-2.0760960578918457 2.0760960578918457 -2.936042070388794 2.0760953426361084 -2.0760953426361084 -2.9360430240631104 -2.936042308807373 -2.936042308807373 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.134871959686279 pbc="T T T" +Cs 0.00000000 0.00000000 0.00000000 0.00393120 -0.00001964 0.00012582 +Au -1.46802151 -1.46802080 -2.93604255 -0.00393120 0.00001964 -0.00012582 +2 +Lattice="-1.7174081802368164 1.7174081802368164 -2.428744316101074 1.7174086570739746 -1.7174086570739746 -2.428743600845337 -2.5274643898010254 -2.5274643898010254 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.092077255249023 pbc="T T T" +Sn -0.81005442 -4.24487162 -2.42874289 0.00341369 -0.00695096 -0.00465651 +Au -1.26373065 -1.26373112 -2.42874312 -0.00341369 0.00695096 0.00465651 +3 +Lattice="3.7849626541137695 0.0 0.0 0.0 3.7849626541137695 0.0 -1.8924813270568848 -1.8924813270568848 5.091202735900879" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.922347068786621 pbc="T T T" +Te 0.00000000 0.00000000 3.63916445 -0.00299519 -0.00508479 -0.28224400 +Te 1.89248133 1.89248133 1.45203805 -0.00202226 0.00289828 0.27245629 +Au 0.00000000 0.00000000 0.00000000 0.00501744 0.00218651 0.00978766 +3 +Lattice="3.7541773319244385 -3.7541773319244385 3.7541773319244385 3.105257034301758 3.105257034301758 0.0 -3.105257034301758 0.0 3.105257034301758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.048260688781738 pbc="T T T" +Au 3.12848234 -3.12848234 3.12848234 -0.00253916 0.00131147 0.00047136 +Au 2.09339666 -2.09339666 5.19865370 -0.00487231 -0.00027015 -0.00126284 +Xe 2.28647947 0.81877756 2.28647947 0.00741148 -0.00104130 0.00079148 +3 +Lattice="1.5762746334075928 -1.5762746334075928 1.5762746334075928 3.2638096809387207 3.2638096809387207 0.0 -3.2638096809387207 0.0 3.2638096809387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.719270706176758 pbc="T T T" +Nb 1.61336207 1.65044868 1.61336207 -0.00853865 -0.00176071 -0.00309534 +Au 1.31356287 -1.31356180 1.31356287 0.00095923 -0.00195299 0.00567655 +Au 0.22562627 -0.22562519 3.48943591 0.00757942 0.00371364 -0.00258121 +3 +Lattice="3.420269012451172 0.0 0.0 0.0 3.420269012451172 0.0 -1.710134506225586 -1.710134506225586 4.264812469482422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.978208541870117 pbc="T T T" +Au 0.00000000 0.00000000 0.01245127 -0.01138046 -0.00378545 -0.05091910 +Au 0.00000000 0.00000000 2.83075643 -0.00477983 -0.00188518 0.05449195 +S 1.71013451 1.71013451 1.42160392 0.01616026 0.00567067 -0.00357283 +3 +Lattice="3.6128835678100586 0.0 -0.0 0.0 3.6128835678100586 -0.0 -1.8064417839050293 -1.8064417839050293 4.418182373046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.009443283081055 pbc="T T T" +Lu 1.80644178 1.80644178 1.47272706 -0.00414930 0.01123412 -0.00404508 +Au 0.00000000 0.00000000 0.01123037 -0.00051572 -0.00437603 -0.08661041 +Au 0.00000000 0.00000000 2.93422365 0.00466500 -0.00685809 0.09065551 +3 +Lattice="2.7706716060638428 0.0 0.0 0.0 2.7706716060638428 0.0 -1.3853358030319214 -1.3853358030319214 6.322854995727539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6888370513916 pbc="T T T" +Mo 1.38533580 1.38533580 2.10761833 0.00520679 -0.00639610 0.00567942 +Au 0.00000000 0.00000000 0.07054108 -0.00567213 0.00102822 -0.18185903 +Au 0.00000000 0.00000000 4.14469576 0.00046535 0.00536795 0.17617966 +3 +Lattice="2.989790201187134 0.0 -0.0 0.0 2.989790201187134 -0.0 -1.494895100593567 -1.494895100593567 9.149494171142578" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.558116912841797 pbc="T T T" +Au 1.49489510 1.49489510 8.54774380 0.00050902 0.00021245 0.04577266 +Au 0.00000000 0.00000000 6.70141315 0.00056513 0.00118783 -0.04208803 +Kr 1.49489510 1.49489510 3.04983163 -0.00107408 -0.00140032 -0.00368466 +3 +Lattice="3.058720111846924 -3.058720111846924 3.058720111846924 2.829378366470337 2.829378366470337 -0.0 -2.829378366470337 0.0 2.829378366470337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.388754367828369 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00611829 0.00077040 0.00325410 +Br 1.27978301 -1.27978301 4.10916138 0.01073923 -0.01179272 0.01058097 +Br 1.77893710 1.05044138 1.77893710 -0.00462095 0.01102229 -0.01383508 +3 +Lattice="3.3984591960906982 -0.0 0.0 -0.0 3.3984591960906982 0.0 -1.6992295980453491 -1.6992295980453491 5.004237651824951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.528539657592773 pbc="T T T" +Eu 0.00000000 0.00000000 3.08909249 -0.00259721 -0.01154593 -0.67507130 +Eu 1.69922960 1.69922960 1.91514528 0.00342634 0.00621715 0.69146240 +Au 0.00000000 0.00000000 0.00000000 -0.00082913 0.00532879 -0.01639095 +2 +Lattice="3.0646698474884033 0.0 -0.0 0.0 3.0646698474884033 0.0 0.0 0.0 3.0646698474884033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.377911567687988 pbc="T T T" +Cr 1.53233492 1.53233492 1.53233492 0.00952839 -0.00237862 0.00430475 +Au 0.00000000 0.00000000 0.00000000 -0.00952837 0.00237856 -0.00430475 +3 +Lattice="1.7110096216201782 -1.7110096216201782 1.7110096216201782 3.096687078475952 3.096687078475952 0.0 -3.096687078475952 -0.0 3.096687078475952" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.695500373840332 pbc="T T T" +Al 1.60256541 1.49412060 1.60256541 0.00094946 -0.00387886 -0.00070750 +Au 0.11597727 2.98070884 3.21266437 -0.05718638 0.05923126 -0.05465191 +Au -0.00753340 0.00753247 3.08915353 0.05623692 -0.05535242 0.05535941 +3 +Lattice="-1.88260817527771 1.88260817527771 -2.6622257232666016 1.8826075792312622 -1.8826075792312622 -2.662226676940918 -3.444734573364258 -3.444735288619995 2.6622262001037598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.009711742401123 pbc="T T T" +Na -1.24374747 -1.24374688 -2.66222548 -0.03819509 -0.03813685 0.00148618 +Na -3.34923339 -3.34923291 -2.66222548 0.04273602 0.04011939 0.00239137 +Au -2.29649019 -2.29649019 0.00000075 -0.00454094 -0.00198254 -0.00387755 +3 +Lattice="2.7729227542877197 0.0 0.0 0.0 2.7729227542877197 0.0 -1.3864613771438599 -1.3864613771438599 6.209893703460693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.6627254486084 pbc="T T T" +Ir 1.38646138 1.38646138 2.06996465 -0.00265187 -0.00757552 -0.01601801 +Au 0.00000000 0.00000000 0.04778547 0.00373070 0.00641366 -0.16005470 +Au 0.00000000 0.00000000 4.09214354 -0.00107878 0.00116186 0.17607264 +3 +Lattice="3.304645299911499 -0.0 -0.0 -0.0 3.304645299911499 -0.0 -1.6523226499557495 -1.6523226499557495 4.47273063659668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.93659210205078 pbc="T T T" +W 0.00000000 0.00000000 2.87138224 -0.00488755 -0.01164859 -0.18364027 +W 1.65232265 1.65232265 1.60134852 0.00213080 -0.00075650 0.18317069 +Au 3.30464530 3.30464530 0.00000000 0.00275683 0.01240512 0.00046955 +3 +Lattice="3.304769515991211 0.0 0.0 -0.0 3.304769515991211 0.0 -1.6523847579956055 -1.6523847579956055 4.1690216064453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.276371002197266 pbc="T T T" +Cr 1.65238476 1.65238476 1.38967395 -0.00444092 -0.00166726 -0.00283637 +Au 0.00000000 0.00000000 0.03584953 -0.00056422 -0.00341566 0.01629013 +Au 0.00000000 0.00000000 2.74349833 0.00500512 0.00508293 -0.01345381 +3 +Lattice="-1.3770333528518677 1.3770333528518677 -1.947313666343689 1.3770328760147095 -1.3770328760147095 -1.9473142623901367 -4.115238666534424 -4.115239143371582 1.947313904762268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.343515396118164 pbc="T T T" +Fe 0.00000000 0.00000000 0.00000000 -0.00134400 0.00866827 -0.00230707 +Au -2.84310389 -2.84310389 0.00000000 0.03582573 0.03333777 0.00388936 +Au -1.27213526 -1.27213478 -1.94731390 -0.03448167 -0.04200602 -0.00158241 +2 +Lattice="-1.6895438432693481 1.6895438432693481 -1.3645890951156616 1.6895438432693481 -1.6895438432693481 -1.3645890951156616 -3.384427547454834 -3.384427547454834 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.849851608276367 pbc="T T T" +Ir 0.00000000 0.00000000 0.00000000 -0.01761900 -0.01962286 -0.00338495 +Au -1.69221377 -1.69221377 -1.36458910 0.01761900 0.01962285 0.00338492 +3 +Lattice="2.054300308227539 -2.054300308227539 2.054300308227539 3.3691515922546387 3.3691515922546387 0.0 -3.3691515922546387 0.0 3.3691515922546387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.605120658874512 pbc="T T T" +Lu 0.38305005 -0.38305005 3.75220227 -0.06116670 0.06570621 -0.07749768 +Lu 1.67124975 1.69790173 1.67125046 0.07268838 -0.07068384 0.06285871 +Au -0.00000024 0.00000024 0.00000049 -0.01152168 0.00497762 0.01463900 +3 +Lattice="1.5831490755081177 -1.5831490755081177 1.5831490755081177 3.388214349746704 3.388214349746704 -0.0 -3.388214349746704 -0.0 3.388214349746704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.229530334472656 pbc="T T T" +Ge -1.12940526 1.12940526 2.25881028 0.00110042 -0.00112393 -0.00070722 +Ge 2.71255350 0.67566109 2.71255445 0.00204207 0.00251816 -0.00074538 +Au -1.80506587 -1.58314860 4.97136402 -0.00314249 -0.00139425 0.00145260 +3 +Lattice="3.7935047149658203 0.0 0.0 -0.0 3.7935047149658203 0.0 -1.8967523574829102 -1.8967523574829102 5.295150279998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.446541786193848 pbc="T T T" +Ba 1.89675236 1.89675236 1.76505005 -0.00517948 0.00299904 -0.00760366 +Au 1.89675236 1.89675236 5.00353336 -0.00227967 -0.00375200 0.15533558 +Au 0.00000000 0.00000000 3.82171702 0.00745914 0.00075296 -0.14773196 +3 +Lattice="3.8333048820495605 -0.0 -0.0 -0.0 3.8333048820495605 -0.0 -1.9166524410247803 -1.9166524410247803 4.66554069519043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.111771583557129 pbc="T T T" +La 1.91665244 1.91665244 1.55517983 -0.01413098 0.01581159 0.01659520 +Au 0.00000000 0.00000000 -0.02256250 0.00862395 -0.00743051 -0.01207915 +Au 0.00000000 0.00000000 3.13292217 0.00550702 -0.00838106 -0.00451605 +3 +Lattice="1.5612473487854004 -1.5612473487854004 1.5612473487854004 3.1429388523101807 3.1429388523101807 -0.0 -3.1429388523101807 0.0 3.1429388523101807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.751808166503906 pbc="T T T" +Re -0.11919060 0.11919060 3.02374935 0.14729001 -0.13916489 0.15172233 +Re 1.68043721 1.46250165 1.68043828 -0.14717203 0.14337248 -0.15305535 +Au -0.00000037 0.00000037 0.00000075 -0.00011799 -0.00420743 0.00133297 +3 +Lattice="-1.8728886842727661 1.8728886842727661 -2.6490840911865234 1.8728880882263184 -1.8728880882263184 -2.64908504486084 -3.2512459754943848 -3.251246690750122 2.6490845680236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.366655349731445 pbc="T T T" +Ce -5.12413454 -1.37835801 0.00000041 0.00118490 0.00368504 0.00880152 +Au -2.15392232 -2.15392232 0.00000000 0.10923804 0.10881865 -0.00269388 +Au -1.09732425 -1.09732366 -2.64908457 -0.11042298 -0.11250369 -0.00610765 +3 +Lattice="-1.7713981866836548 1.7713981866836548 -2.5050032138824463 1.7713977098464966 -1.7713977098464966 -2.5050039291381836 -4.352736473083496 -4.352736949920654 2.5050036907196045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.253032684326172 pbc="T T T" +Y -1.67216325 -1.67216277 -2.50500298 0.19698462 0.19972029 0.00394348 +Y -4.13148737 -4.13148689 -2.50500298 -0.21905443 -0.20849201 -0.00189528 +Au -2.90182519 -2.90182519 0.00000071 0.02206982 0.00877176 -0.00204818 +3 +Lattice="1.991763710975647 -1.991763710975647 1.991763710975647 3.299309253692627 3.299309253692627 -0.0 -3.299309253692627 -0.0 3.299309253692627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.887885093688965 pbc="T T T" +Ca 1.76369154 1.53561819 1.76369154 0.00306553 -0.00298943 0.00059320 +Au 1.65980363 -1.65980327 1.65980363 -0.00457258 0.00175522 0.00048184 +Au 0.56003380 -0.56003344 3.85934305 0.00150704 0.00123421 -0.00107503 +2 +Lattice="3.1892013549804688 0.0 0.0 0.0 3.1892013549804688 -0.0 0.0 -0.0 3.1892013549804688" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.375871658325195 pbc="T T T" +Mo 1.59460068 1.59460068 1.59460068 0.01092038 0.01198266 0.00258340 +Au 0.00000000 0.00000000 0.00000000 -0.01092039 -0.01198263 -0.00258339 +2 +Lattice="3.1846892833709717 0.0 0.0 0.0 3.1846892833709717 0.0 0.0 0.0 3.1846892833709717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.574790000915527 pbc="T T T" +P 1.59234464 1.59234464 1.59234464 -0.00246714 -0.00202873 0.00024097 +Au 0.00000000 0.00000000 0.00000000 0.00246714 0.00202873 -0.00024099 +2 +Lattice="-1.7784327268600464 1.7784327268600464 -2.5151069164276123 1.7784322500228882 -1.7784322500228882 -2.5151078701019287 -2.5151100158691406 -2.5151100158691406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.964624404907227 pbc="T T T" +Sm 0.00000000 0.00000000 0.00000000 0.00567542 0.00563087 0.00346940 +Au -1.25755525 -1.25755465 -2.51510739 -0.00567542 -0.00563088 -0.00346939 +2 +Lattice="3.5675158500671387 0.0 -0.0 0.0 3.5675158500671387 -0.0 -0.0 0.0 3.5675158500671387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.491349220275879 pbc="T T T" +Ca 1.78375793 1.78375793 1.78375793 0.00050133 -0.00235024 -0.00107668 +Au 0.00000000 0.00000000 0.00000000 -0.00050133 0.00235022 0.00107668 +3 +Lattice="3.3052594661712646 -3.3052594661712646 3.3052594661712646 2.9882450103759766 2.9882450103759766 -0.0 -2.9882450103759766 0.0 2.9882450103759766" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.161935329437256 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00434195 -0.00470333 0.00190822 +I 1.40161002 -1.40161002 4.38985491 0.06054287 -0.05967782 0.05684520 +I 1.90364945 1.08459544 1.90364945 -0.05620092 0.06438116 -0.05875344 +3 +Lattice="3.1920647621154785 0.0 0.0 0.0 3.1920647621154785 0.0 -1.5960323810577393 -1.5960323810577393 6.335271835327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.744060516357422 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.01102234 -0.01246952 -0.00134764 +Cl 0.00000000 0.00000000 4.72479057 0.00750234 0.00787794 -0.08167869 +Cl 1.59603238 1.59603238 1.61048126 0.00351997 0.00459155 0.08302647 +3 +Lattice="-1.4059443473815918 1.4059443473815918 -1.988762378692627 1.4059438705444336 -1.4059438705444336 -1.9887629747390747 -4.053532123565674 -4.053532600402832 1.988762617111206" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.432637214660645 pbc="T T T" +Cu 0.00000000 0.00000000 0.00000000 0.00112295 -0.00168179 -0.00021166 +Au -2.79336643 -2.79336643 0.00000000 0.04145313 0.04166628 -0.00067900 +Au -1.26016605 -1.26016569 -1.98876262 -0.04257608 -0.03998449 0.00089067 +3 +Lattice="2.7597239017486572 -0.0 -0.0 -0.0 2.7597239017486572 -0.0 -1.3798619508743286 -1.3798619508743286 5.93099308013916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.766164779663086 pbc="T T T" +Ir 0.00000000 0.00000000 3.83779764 -0.00090581 -0.00478339 0.05308095 +Ir 1.37986195 1.37986195 2.09319544 -0.00896335 0.00602421 -0.06383042 +Au 0.00000000 0.00000000 0.00000000 0.00986917 -0.00124079 0.01074944 +3 +Lattice="3.7116851806640625 -0.0 0.0 -0.0 3.7116851806640625 -0.0 -1.8558425903320312 -1.8558425903320312 4.312160491943359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.977632522583008 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00156018 0.00437389 -0.00056019 +Au 0.00000000 0.00000000 2.84083390 -0.00286298 -0.00173875 -0.04240347 +Au 1.85584259 1.85584259 1.47132647 0.00130279 -0.00263514 0.04296367 +3 +Lattice="-1.6522860527038574 1.6522860527038574 -2.33681058883667 1.6522854566574097 -1.6522854566574097 -2.3368113040924072 -2.948082685470581 -2.9480831623077393 2.336810827255249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.27470588684082 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 -0.00197538 0.00995745 0.00501959 +Au -1.99077129 -1.99077129 0.00000000 -0.00561657 -0.01213662 0.00479672 +Au -0.95731193 -0.95731139 -2.33681083 0.00759190 0.00217921 -0.00981630 +3 +Lattice="2.7407705783843994 -0.0 -0.0 0.0 2.7407705783843994 -0.0 -1.3703852891921997 -1.3703852891921997 5.075950622558594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.902244567871094 pbc="T T T" +H 1.37038529 1.37038529 1.69198346 0.00073193 0.00361055 -0.00574930 +Au 0.00000000 0.00000000 0.29665294 0.00041986 -0.00213518 0.22905426 +Au 0.00000000 0.00000000 3.08731389 -0.00115179 -0.00147534 -0.22330490 +3 +Lattice="-1.39479398727417 1.39479398727417 -1.9727976322174072 1.3947936296463013 -1.3947936296463013 -1.972798228263855 -3.992682695388794 -3.992683172225952 1.9727979898452759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.716087341308594 pbc="T T T" +Co 0.00000000 0.00000000 0.00000000 0.00555833 -0.00035205 0.00059554 +Au -2.75866723 -2.75866723 0.00000000 -0.10495883 -0.10187691 0.00075025 +Au -1.23401594 -1.23401558 -1.97279799 0.09940062 0.10222898 -0.00134581 +3 +Lattice="1.567413568496704 -1.567413568496704 1.567413568496704 3.185293197631836 3.185293197631836 -0.0 -3.185293197631836 -0.0 3.185293197631836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.245770454406738 pbc="T T T" +Rh 1.58423567 1.60105681 1.58423567 -0.00574128 -0.01416607 -0.00447160 +Au 1.53548038 -1.53548121 1.53548038 0.01894253 -0.01348626 0.02334371 +Au 0.01511123 -0.01511204 3.20040441 -0.01320124 0.02765235 -0.01887210 +3 +Lattice="3.8453805446624756 -0.0 -0.0 -0.0 3.8453805446624756 0.0 -1.9226902723312378 -1.9226902723312378 5.4816389083862305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.319244384765625 pbc="T T T" +La 0.00000000 0.00000000 3.80463409 0.00178005 -0.00805038 0.67398238 +La 1.92269027 1.92269027 1.67700469 0.00164418 0.00933801 -0.66468525 +Au 0.00000000 0.00000000 0.00000000 -0.00342420 -0.00128765 -0.00929711 +3 +Lattice="2.7887587547302246 -0.0 0.0 -0.0 2.7887587547302246 0.0 -1.3943793773651123 -1.3943793773651123 6.019484519958496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55349349975586 pbc="T T T" +Pt 0.00000000 0.00000000 3.97288918 -0.00235677 -0.00129484 -0.13986138 +Pt 1.39437938 1.39437938 2.04659534 0.00038082 0.00090303 0.13531528 +Au 1.39437938 1.39437938 6.01948452 0.00197595 0.00039182 0.00454609 +3 +Lattice="1.5817316770553589 -1.5817316770553589 1.5817316770553589 3.06941556930542 3.06941556930542 0.0 -3.06941556930542 0.0 3.06941556930542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.58344841003418 pbc="T T T" +Ni 1.55038321 1.51903379 1.55038321 -0.00090875 0.00059506 -0.00152053 +Au 0.06975964 -0.06975827 0.06975964 -0.02899698 0.02719247 -0.02409619 +Au -0.03840892 0.03841030 3.03100681 0.02990573 -0.02778757 0.02561677 +2 +Lattice="-1.7760480642318726 1.7760480642318726 -2.511698007583618 1.7760474681854248 -1.7760474681854248 -2.5116989612579346 -2.5117194652557373 -2.5117194652557373 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.964761734008789 pbc="T T T" +Eu 0.00000000 0.00000000 0.00000000 0.00183185 0.00311532 0.00161283 +Au -1.25586009 -1.25585949 -2.51169848 -0.00183184 -0.00311533 -0.00161283 +3 +Lattice="2.706267833709717 -2.706267833709717 2.706267833709717 2.838702440261841 2.838702440261841 0.0 -2.838702440261841 0.0 2.838702440261841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.92060661315918 pbc="T T T" +Te 1.84832358 0.99037802 1.84832358 0.00501893 0.00382721 0.00118085 +Au 2.68124247 -2.68124342 2.68124247 -0.03409855 0.03063520 -0.03445630 +Au 0.88296992 -0.88297081 3.72167253 0.02907963 -0.03446241 0.03327544 +3 +Lattice="1.8100162744522095 -1.8100162744522095 1.8100162744522095 3.3442208766937256 3.3442208766937256 -0.0 -3.3442208766937256 -0.0 3.3442208766937256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.55490779876709 pbc="T T T" +Eu 1.71807957 1.62614202 1.71807957 -0.00193626 0.01533603 0.00767568 +Au 1.50834978 -1.50834906 1.50834978 -0.00283120 -0.00302415 0.00411798 +Au 0.39360484 -0.39360410 3.73782563 0.00476749 -0.01231187 -0.01179368 +3 +Lattice="1.5623080730438232 -1.5623080730438232 1.5623080730438232 3.3081185817718506 3.3081185817718506 -0.0 -3.3081185817718506 -0.0 3.3081185817718506" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.87018871307373 pbc="T T T" +P 1.62347567 1.68464267 1.62347567 0.00807429 -0.00081843 -0.01020817 +Au 3.82888818 2.78734899 0.52076948 -0.00492644 -0.00153267 0.00445735 +Au -0.58193684 0.58193654 2.72618175 -0.00314783 0.00235108 0.00575076 +2 +Lattice="3.2701213359832764 -0.0 -0.0 0.0 3.2701213359832764 0.0 0.0 0.0 3.2701213359832764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.245713233947754 pbc="T T T" +Nb 1.63506067 1.63506067 1.63506067 0.00331294 0.00493514 0.01130660 +Au 0.00000000 0.00000000 0.00000000 -0.00331293 -0.00493513 -0.01130660 +3 +Lattice="-1.4898446798324585 1.4898446798324585 -2.107670783996582 1.4898443222045898 -1.4898443222045898 -2.1076714992523193 -3.9547574520111084 -3.9547579288482666 2.107671022415161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.014623641967773 pbc="T T T" +Ti 1.48984432 -1.48984432 -2.10767078 -0.00383701 0.00379154 0.00510432 +Au -2.69260573 -2.69260573 0.00000060 0.12324166 0.11890358 -0.00006456 +Au -1.26215219 -1.26215172 -2.10767055 -0.11940467 -0.12269512 -0.00503976 +3 +Lattice="1.5148262977600098 -1.5148262977600098 1.5148262977600098 3.2278618812561035 3.2278618812561035 0.0 -3.2278618812561035 0.0 3.2278618812561035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.045217514038086 pbc="T T T" +Mo -0.11657721 0.11657695 3.11128497 0.12088594 -0.09124257 0.10104510 +Mo 1.63140309 1.59645844 1.63140345 -0.10773280 0.08960086 -0.10819466 +Au -0.00000017 -0.00000009 0.00000009 -0.01315305 0.00164154 0.00714967 +3 +Lattice="1.5256081819534302 -1.5256081819534302 1.5256081819534302 2.7169079780578613 2.7169079780578613 0.0 -2.7169079780578613 0.0 2.7169079780578613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.044565200805664 pbc="T T T" +Be -0.14283167 0.14283167 2.57407641 0.00060729 -0.00070220 0.00069064 +Be 1.66844034 1.04846752 1.66844058 -0.00151416 -0.00667010 0.00089795 +Au 2.71690822 2.71690750 0.00000053 0.00090694 0.00737236 -0.00158864 +3 +Lattice="2.9499950408935547 -2.9499950408935547 2.9499950408935547 3.0354089736938477 3.0354089736938477 0.0 -3.0354089736938477 -0.0 3.0354089736938477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.316336631774902 pbc="T T T" +Bi 0.13791591 -0.13791591 0.13791591 0.01874103 -0.01967502 0.02199066 +Bi 0.81694543 -0.81694543 3.85235429 -0.02566074 0.02659196 -0.02462643 +Au 1.99513507 1.04027379 1.99513507 0.00691971 -0.00691695 0.00263576 +3 +Lattice="1.5983860492706299 -1.5983860492706299 1.5983860492706299 3.092376947402954 3.092376947402954 -0.0 -3.092376947402954 0.0 3.092376947402954" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.22743034362793 pbc="T T T" +Cu 1.56358778 1.52878881 1.56358778 -0.00090152 0.00234836 -0.00088756 +Au 0.08033975 -0.08034003 0.08033975 0.00010610 -0.00074150 0.00211978 +Au -0.04554099 0.04554071 3.04683590 0.00079540 -0.00160685 -0.00123221 +3 +Lattice="-1.5051823854446411 1.5051823854446411 -1.776846170425415 1.5051823854446411 -1.5051823854446411 -1.776846170425415 -4.803074836730957 -4.803074836730957 1.776846170425415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.786121368408203 pbc="T T T" +Nb -1.60444129 -1.60444129 -1.77684569 0.12148963 0.12625788 0.00080481 +Nb 0.00341521 0.00341521 0.00000055 -0.11479177 -0.11741760 0.00060545 +Au -3.20205045 -3.20205045 0.00000055 -0.00669788 -0.00884030 -0.00141022 +3 +Lattice="-1.467935562133789 1.467935562133789 -2.683195114135742 1.4679349660873413 -1.4679349660873413 -2.6831958293914795 -4.477015018463135 -4.477015972137451 2.6831955909729004" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.495051383972168 pbc="T T T" +Sb -1.64724314 -1.64724255 -2.68319488 -0.03514896 -0.02978289 0.00065012 +Sb -4.32210922 -4.32210827 -2.68319488 0.03606273 0.04272579 -0.00383843 +Au -2.98467565 -2.98467565 0.00000076 -0.00091375 -0.01294290 0.00318830 +2 +Lattice="3.5826640129089355 -0.0 0.0 -0.0 3.5826640129089355 0.0 -0.0 0.0 3.5826640129089355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.265702247619629 pbc="T T T" +Pr 1.79133201 1.79133201 1.79133201 0.00488261 0.00071080 0.00864065 +Au 0.00000000 0.00000000 0.00000000 -0.00488258 -0.00071079 -0.00864066 +3 +Lattice="-1.8399831056594849 1.8399831056594849 -2.6022486686706543 1.839982509613037 -1.839982509613037 -2.6022493839263916 -3.154536247253418 -3.1545369625091553 2.6022489070892334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.257495880126953 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 0.00117166 0.00389838 0.00186842 +Au -2.10490489 -2.10490489 0.00000000 0.01462826 0.01241557 0.00034184 +Au -1.04963195 -1.04963148 -2.60224891 -0.01579991 -0.01631395 -0.00221027 +3 +Lattice="2.833951711654663 -0.0 -0.0 -0.0 2.833951711654663 -0.0 -1.4169758558273315 -1.4169758558273315 5.494637489318848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.891176223754883 pbc="T T T" +Ni 1.41697586 1.41697586 1.83154535 0.00147400 -0.00435108 0.00151347 +Au 0.00000000 0.00000000 0.13513838 -0.00051783 0.00175121 0.04354768 +Au 0.00000000 0.00000000 3.52795243 -0.00095617 0.00259984 -0.04506116 +2 +Lattice="2.879390001296997 -0.0 -0.0 -0.0 2.879390001296997 0.0 -0.0 0.0 2.879390001296997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.760290145874023 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00894790 -0.00565840 -0.00509235 +O 1.43969500 1.43969500 1.43969500 -0.00894788 0.00565834 0.00509235 +3 +Lattice="2.621084213256836 0.0 0.0 0.0 2.621084213256836 -0.0 -1.310542106628418 -1.310542106628418 11.252283096313477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.458494186401367 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00122011 0.00010567 0.00313150 +Se 0.00000000 0.00000000 8.13047695 -0.00079410 -0.00017387 -0.00802671 +Se 1.31054211 1.31054211 3.12180567 -0.00042602 0.00006821 0.00489520 +3 +Lattice="1.649620771408081 -1.649620771408081 1.649620771408081 3.2846522331237793 3.2846522331237793 -0.0 -3.2846522331237793 0.0 3.2846522331237793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.067626953125 pbc="T T T" +Hf 1.64475822 1.63989449 1.64475799 -0.00924133 -0.00544938 -0.00113027 +Au 4.65933657 1.90996814 1.37468433 0.00266809 0.00255781 0.00487223 +Au 0.27980053 -0.27979994 3.56445241 0.00657316 0.00289159 -0.00374196 +3 +Lattice="1.5445634126663208 -1.5445634126663208 1.5445634126663208 2.9397964477539062 2.9397964477539062 -0.0 -2.9397964477539062 -0.0 2.9397964477539062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.721563339233398 pbc="T T T" +Cu -0.07571847 0.07571847 2.86407900 0.01197806 -0.01023989 0.00751288 +Cu 1.62028122 1.31951523 1.62028229 -0.00917456 0.00944206 -0.01077187 +Au -0.00000036 0.00000036 0.00000072 -0.00280347 0.00079787 0.00325900 +2 +Lattice="2.748654842376709 0.0 -0.0 -0.0 2.748654842376709 0.0 -0.0 0.0 2.748654842376709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.005618095397949 pbc="T T T" +H 1.37432742 1.37432742 1.37432742 -0.00209505 0.00597846 -0.00375266 +Au 0.00000000 0.00000000 0.00000000 0.00209503 -0.00597846 0.00375265 +3 +Lattice="2.8243331909179688 -0.0 0.0 -0.0 2.8243331909179688 0.0 -1.4121665954589844 -1.4121665954589844 5.814219951629639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.722257614135742 pbc="T T T" +Re 0.00000000 0.00000000 3.72900295 0.01173107 0.00084350 0.78581023 +Re 1.41216660 1.41216660 2.08521676 -0.01490009 -0.00767909 -0.80204833 +Au 0.00000000 0.00000000 0.00000000 0.00316902 0.00683559 0.01623803 +3 +Lattice="2.8373584747314453 -2.8373584747314453 2.8373584747314453 2.501795530319214 2.501795530319214 -0.0 -2.501795530319214 0.0 2.501795530319214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.520604133605957 pbc="T T T" +Au 0.03613402 -0.03613402 0.03613402 -0.18053082 0.17325491 -0.17192540 +Au 1.02150738 -1.02150738 3.52330303 0.17452316 -0.17478138 0.18918225 +S 1.77971852 0.72207707 1.77971852 0.00600768 0.00152652 -0.01725694 +2 +Lattice="-2.1504669189453125 2.1504669189453125 -1.9361026287078857 2.1504669189453125 -2.1504669189453125 -1.9361026287078857 -2.8537864685058594 -2.8537864685058594 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.9902472496032715 pbc="T T T" +Te 0.00000000 0.00000000 0.00000000 -0.00045500 -0.00254169 0.00131789 +Au -1.42689323 -1.42689323 -1.93610263 0.00045500 0.00254169 -0.00131788 +3 +Lattice="-1.828826904296875 1.828826904296875 -2.5863544940948486 1.8288263082504272 -1.8288263082504272 -2.586355209350586 -3.1907448768615723 -3.1907453536987305 2.586354970932007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.366630554199219 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 -0.00900015 -0.01132829 0.01571574 +Au -2.11983991 -2.11983991 0.00000000 0.08118235 0.08373473 -0.00679303 +Au -1.07090569 -1.07090509 -2.58635497 -0.07218220 -0.07240646 -0.00892272 +3 +Lattice="2.789337396621704 -0.0 0.0 -0.0 2.789337396621704 0.0 -1.394668698310852 -1.394668698310852 5.6465678215026855" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.715657234191895 pbc="T T T" +Co 1.39466870 1.39466870 1.88218927 0.00505722 -0.00619382 0.00343839 +Au 0.00000000 0.00000000 0.13520683 -0.00239313 0.00252741 0.17147234 +Au 0.00000000 0.00000000 3.62917185 -0.00266410 0.00366646 -0.17491066 +3 +Lattice="2.7902536392211914 -0.0 0.0 -0.0 2.7902536392211914 -0.0 -1.3951268196105957 -1.3951268196105957 6.069863796234131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.566106796264648 pbc="T T T" +Rh 1.39512682 1.39512682 2.02328777 0.00277823 -0.00602078 -0.00934793 +Au 0.00000000 0.00000000 0.05462386 -0.00222344 0.00262099 0.08049209 +Au 0.00000000 0.00000000 3.99195170 -0.00055479 0.00339979 -0.07114412 +3 +Lattice="-1.9406644105911255 1.9406644105911255 -1.3794646263122559 1.9406644105911255 -1.9406644105911255 -1.3794646263122559 -3.696047782897949 -3.696047782897949 1.3794646263122559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.574888229370117 pbc="T T T" +H 0.00000000 0.00000000 0.00000000 0.00147450 0.00441446 -0.00847837 +Au -2.70115852 -2.70115852 0.00000000 -0.11379194 -0.11484535 0.00554806 +Au -0.99488926 -0.99488926 -1.37946463 0.11231738 0.11043087 0.00293029 +3 +Lattice="-1.4484062194824219 1.4484062194824219 -2.051772356033325 1.4484057426452637 -1.4484057426452637 -2.0517728328704834 -3.9387452602386475 -3.9387457370758057 2.0517725944519043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.577136993408203 pbc="T T T" +Si -1.29497302 -1.29497254 -2.05177212 -0.06584144 -0.06003079 0.00002167 +Si -0.01794220 -0.01794220 0.00000058 0.06198800 0.05724117 -0.00095036 +Au -2.62583017 -2.62583017 0.00000058 0.00385339 0.00278956 0.00092869 +3 +Lattice="-1.8476247787475586 1.8476247787475586 -2.6128482818603516 1.8476243019104004 -1.8476243019104004 -2.612849235534668 -3.2349302768707275 -3.234930992126465 2.6128487586975098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.175682067871094 pbc="T T T" +Pm -1.84762478 1.84762478 -2.61284757 -0.00126102 -0.00223221 -0.00607407 +Au -2.14132905 -2.14132905 0.00000074 0.05976710 0.05805587 0.00293839 +Au -1.09360194 -1.09360135 -2.61284804 -0.05850610 -0.05582367 0.00313568 +2 +Lattice="3.844012975692749 -0.0 -0.0 -0.0 3.844012975692749 0.0 -0.0 0.0 3.844012975692749" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2801952362060547 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00597625 -0.00606462 -0.00040295 +Kr 1.92200649 1.92200649 1.92200649 -0.00597630 0.00606463 0.00040295 +3 +Lattice="2.19814133644104 -2.19814133644104 2.19814133644104 2.268737316131592 2.268737316131592 -0.0 -2.268737316131592 0.0 2.268737316131592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.342278480529785 pbc="T T T" +Au 2.19814253 0.07059515 4.46688032 -0.00188131 -0.00289767 -0.00852884 +N 0.90302914 -0.90302873 3.17176676 0.07805908 -0.08149439 0.08968121 +N 1.29511452 0.97362316 1.29511487 -0.07617763 0.08439201 -0.08115214 +3 +Lattice="2.8582069873809814 -2.8582069873809814 2.8582069873809814 2.079451560974121 2.079451560974121 -0.0 -2.079451560974121 -0.0 2.079451560974121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.365581512451172 pbc="T T T" +H 1.64588618 0.43356442 1.64588618 -0.00032768 -0.00244970 -0.00417969 +Au 0.20099260 -0.20099358 0.20099260 0.13465740 -0.13326961 0.13304986 +Au 1.01132822 -1.01132917 3.09077978 -0.13432974 0.13571933 -0.12887016 +3 +Lattice="-1.7511922121047974 1.7511922121047974 -1.4453620910644531 1.7511922121047974 -1.7511922121047974 -1.4453620910644531 -4.360404014587402 -4.360404014587402 1.4453620910644531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.599902153015137 pbc="T T T" +Au -2.99715519 -2.99715519 0.00000000 0.00637077 0.00455858 0.00570719 +Au -1.36324883 -1.36324883 -1.44536209 -0.01330534 -0.01089549 -0.00089168 +F 0.00000000 0.00000000 0.00000000 0.00693461 0.00633691 -0.00481552 +3 +Lattice="1.5502808094024658 -1.5502808094024658 1.5502808094024658 3.244381904602051 3.244381904602051 -0.0 -3.244381904602051 0.0 3.244381904602051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.650291442871094 pbc="T T T" +W 1.59822118 1.64616096 1.59822118 -0.00874321 -0.00958318 -0.00183942 +Au 1.29190099 -1.29190063 1.29190099 -0.00202289 0.00160307 0.00525947 +Au 0.21044031 -0.21044004 3.45482206 0.01076621 0.00798014 -0.00342005 +2 +Lattice="-1.7814195156097412 1.7814195156097412 -2.5193257331848145 1.781419038772583 -1.781419038772583 -2.5193264484405518 -2.519345283508301 -2.519345283508301 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.482427597045898 pbc="T T T" +Pm 0.00000000 0.00000000 0.00000000 -0.00133743 -0.00140895 -0.00258353 +Au -1.25967288 -1.25967228 -2.51932621 0.00133743 0.00140895 0.00258351 +3 +Lattice="2.2651689052581787 -2.2651689052581787 2.2651689052581787 3.451251268386841 3.451251268386841 0.0 -3.451251268386841 0.0 3.451251268386841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.9969482421875 pbc="T T T" +La 0.38557196 -0.38557196 3.83682466 0.25957322 -0.25444850 0.26180536 +La 1.87959588 1.57165527 1.87959743 -0.25740680 0.25735486 -0.25374800 +Au -0.00000052 0.00000052 0.00000104 -0.00216642 -0.00290632 -0.00805732 +3 +Lattice="-1.838118314743042 1.838118314743042 -2.5995094776153564 1.8381177186965942 -1.8381177186965942 -2.599510431289673 -3.2052292823791504 -3.2052297592163086 2.5995099544525146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.787290573120117 pbc="T T T" +Tb -3.20523047 -3.20523000 -2.59950924 0.00215136 0.01787033 0.01376435 +Au -2.12998796 -2.12998796 0.00000074 0.04811458 0.03923852 -0.00671476 +Au -1.07524347 -1.07524288 -2.59950924 -0.05026595 -0.05710881 -0.00704961 +3 +Lattice="1.6780626773834229 -1.6780626773834229 1.6780626773834229 3.672314405441284 3.672314405441284 0.0 -3.672314405441284 0.0 3.672314405441284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.869852066040039 pbc="T T T" +Au 1.39934647 -1.39934647 1.39934647 0.00132918 0.00227769 -0.00425743 +Au 0.17332031 -0.17332031 3.84563470 0.00276423 -0.00145418 0.00053060 +Kr 1.78345919 1.88885510 1.78345919 -0.00409344 -0.00082350 0.00372690 +3 +Lattice="-1.8585033416748047 1.8585033416748047 -2.6284775733947754 1.858502745628357 -1.858502745628357 -2.628478527069092 -3.2503371238708496 -3.250337839126587 2.6284780502319336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.893627166748047 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 0.01026668 0.00604571 0.00658441 +Au -2.15017653 -2.15017653 0.00000000 -0.01919282 -0.01478933 -0.00330248 +Au -1.10016119 -1.10016072 -2.62847805 0.00892614 0.00874362 -0.00328193 +2 +Lattice="2.8837296962738037 0.0 0.0 0.0 2.8837296962738037 0.0 0.0 0.0 2.8837296962738037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.663057327270508 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00901455 0.00692654 0.01998932 +C 1.44186485 1.44186485 1.44186485 -0.00901457 -0.00692648 -0.01998930 +2 +Lattice="3.610501766204834 -0.0 0.0 -0.0 3.610501766204834 0.0 -0.0 0.0 3.610501766204834" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.673791885375977 pbc="T T T" +Ce 1.80525088 1.80525088 1.80525088 -0.00520633 -0.00014222 -0.00514006 +Au 0.00000000 0.00000000 0.00000000 0.00520637 0.00014227 0.00514006 +3 +Lattice="-1.6491161584854126 1.6491161584854126 -1.3452024459838867 1.6491161584854126 -1.6491161584854126 -1.3452024459838867 -8.088129997253418 -8.088129997253418 1.3452024459838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.470182418823242 pbc="T T T" +Au -5.39208746 -5.39208746 0.00000000 -0.00027287 -0.00084785 -0.00054965 +He -2.50040412 -2.50040412 -1.34520245 -0.00171380 -0.00124746 0.00031676 +He -0.19564098 -0.19564098 0.00000000 0.00198667 0.00209531 0.00023290 +2 +Lattice="3.5625076293945312 -0.0 0.0 -0.0 3.5625076293945312 -0.0 0.0 -0.0 3.5625076293945312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.48570442199707 pbc="T T T" +Pm 1.78125381 1.78125381 1.78125381 0.00037604 0.00227338 -0.00166109 +Au 0.00000000 0.00000000 0.00000000 -0.00037603 -0.00227339 0.00166108 +3 +Lattice="3.8736412525177 0.0 0.0 0.0 3.8736412525177 -0.0 -1.93682062625885 -1.93682062625885 6.9785966873168945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.888065338134766 pbc="T T T" +Sr 0.00000000 0.00000000 5.21221590 -0.00178668 0.00054129 0.16759683 +Sr 1.93682063 1.93682063 1.76638114 0.00551103 0.00393139 -0.17277580 +Au 0.00000000 0.00000000 0.00000000 -0.00372435 -0.00447269 0.00517899 +3 +Lattice="2.7540407180786133 -0.0 0.0 0.0 2.7540407180786133 0.0 -1.3770203590393066 -1.3770203590393066 6.305694103240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.746925354003906 pbc="T T T" +Re 1.37702036 1.37702036 2.10189795 -0.00501182 -0.00628760 -0.00004238 +Au 0.00000000 0.00000000 0.07675861 -0.00373704 -0.00006954 -0.14972651 +Au 0.00000000 0.00000000 4.12703705 0.00874873 0.00635713 0.14976883 +3 +Lattice="-1.452926516532898 1.452926516532898 -1.6426246166229248 1.452926516532898 -1.452926516532898 -1.6426246166229248 -4.485830783843994 -4.485830783843994 1.6426246166229248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.573766708374023 pbc="T T T" +V -1.43056965 -1.43056965 -1.64262331 -0.07236993 -0.07168180 0.00270710 +V -0.06470657 -0.06470657 0.00000132 0.08004103 0.07565539 -0.00190140 +Au -2.99055338 -2.99055338 0.00000132 -0.00767112 -0.00397360 -0.00080568 +3 +Lattice="-1.8065769672393799 1.8065769672393799 -2.5547468662261963 1.8065763711929321 -1.8065763711929321 -2.5547475814819336 -3.1237051486968994 -3.1237058639526367 2.5547471046447754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.008440017700195 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 0.00707604 0.01481717 -0.00518181 +Au -2.09027815 -2.09027815 0.00000000 0.05318174 0.05072068 0.00394716 +Au -1.03342772 -1.03342712 -2.55474710 -0.06025782 -0.06553783 0.00123466 +3 +Lattice="1.452082872390747 -1.452082872390747 1.452082872390747 5.163588047027588 5.163588047027588 -0.0 -5.163588047027588 -0.0 5.163588047027588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.573453903198242 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.03274290 -0.00287353 -0.03362389 +He -0.99515462 0.99515462 4.16843367 -0.01480845 0.00097562 0.01310338 +He 2.44723749 2.71635056 2.44723749 -0.01793445 0.00189787 0.02052049 +3 +Lattice="-1.8505889177322388 1.8505889177322388 -2.6193830966949463 1.850588321685791 -1.850588321685791 -2.6193838119506836 -2.9880716800689697 -2.988072156906128 2.6193833351135254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.12736701965332 pbc="T T T" +Sn 0.00000000 0.00000000 0.00000000 0.00763480 -0.00659467 0.00017354 +Au -1.98351204 -1.98351204 0.00000000 0.00853834 0.01357180 -0.00082834 +Au -1.00456011 -1.00455964 -2.61938334 -0.01617314 -0.00697711 0.00065480 +3 +Lattice="3.5391063690185547 -0.0 0.0 0.0 3.5391063690185547 -0.0 -1.7695531845092773 -1.7695531845092773 6.161986827850342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.261220932006836 pbc="T T T" +Y 0.00000000 0.00000000 4.41094780 -0.00333969 0.00212733 -0.22864349 +Y 1.76955318 1.76955318 1.75103927 -0.00440896 0.00818989 0.24225721 +Au 0.00000000 0.00000000 0.00000000 0.00774867 -0.01031721 -0.01361374 +3 +Lattice="3.158799886703491 0.0 0.0 -0.0 3.158799886703491 0.0 -1.5793999433517456 -1.5793999433517456 4.7512898445129395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.952290534973145 pbc="T T T" +Zn 1.57939982 1.57939982 1.58376324 0.00438520 0.00419209 0.00191296 +Au 0.00000000 0.00000000 0.12075121 -0.00373108 -0.00232542 -0.14345166 +Au 0.00000000 0.00000000 3.04677534 -0.00065412 -0.00186666 0.14153866 +2 +Lattice="-1.3549245595932007 1.3549245595932007 -1.9177111387252808 1.3549250364303589 -1.3549250364303589 -1.917710542678833 -2.5904006958007812 -2.5904006958007812 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.516839981079102 pbc="T T T" +Fe 0.00000000 0.00000000 0.00000000 0.00730971 0.00893592 -0.00108819 +Au -1.29520011 -1.29520047 -1.91771090 -0.00730969 -0.00893593 0.00108820 +3 +Lattice="1.6147440671920776 -1.6147440671920776 1.6147440671920776 3.2353527545928955 3.2353527545928955 -0.0 -3.2353527545928955 0.0 3.2353527545928955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.03626823425293 pbc="T T T" +Ag 1.61669922 1.61865354 1.61669922 -0.00195866 -0.00074445 0.00249442 +Au 4.82635880 1.64434671 1.59100592 0.00117187 -0.00045455 0.00171377 +Au 0.02178386 -0.02178386 3.25713658 0.00078680 0.00119897 -0.00420820 +2 +Lattice="-1.6753804683685303 1.6753804683685303 -2.3693485260009766 1.675381064414978 -1.675381064414978 -2.3693478107452393 -2.298556327819824 -2.298556327819824 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.4912638664245605 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 0.00161255 -0.00263417 0.00121192 +Au -1.14927793 -1.14927840 -2.36934805 -0.00161255 0.00263417 -0.00121192 +2 +Lattice="3.357696056365967 -0.0 0.0 -0.0 3.357696056365967 -0.0 0.0 -0.0 3.357696056365967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.546504020690918 pbc="T T T" +Hf 1.67884803 1.67884803 1.67884803 -0.00189634 0.00817725 -0.00019860 +Au 0.00000000 0.00000000 0.00000000 0.00189637 -0.00817727 0.00019860 +3 +Lattice="-1.5410417318344116 1.5410417318344116 -1.6290842294692993 1.5410417318344116 -1.5410417318344116 -1.6290842294692993 -4.796670436859131 -4.796670436859131 1.6290842294692993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.319820404052734 pbc="T T T" +W -1.56461990 -1.56461990 -1.62908316 0.12390587 0.12192768 -0.00547400 +W -0.03426834 -0.03426834 0.00000110 -0.12877747 -0.12854719 0.00160562 +Au -3.19777918 -3.19777918 0.00000110 0.00487162 0.00661947 0.00386846 +3 +Lattice="-1.6989036798477173 1.6989036798477173 -2.4030089378356934 1.698903203010559 -1.698903203010559 -2.4030096530914307 -3.537882089614868 -3.5378825664520264 2.4030094146728516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.528966903686523 pbc="T T T" +Eu -1.00445020 -1.00444973 -2.40300870 0.47968021 0.47649115 0.00080560 +Eu -3.71272516 -3.71272469 -2.40300870 -0.47382137 -0.47457418 -0.00483939 +Au -2.35858750 -2.35858750 0.00000068 -0.00585887 -0.00191695 0.00403379 +3 +Lattice="3.4631857872009277 -3.4631857872009277 3.4631857872009277 2.2312381267547607 2.2312381267547607 -0.0 -2.2312381267547607 0.0 2.2312381267547607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.80394172668457 pbc="T T T" +Ga 1.59231973 -1.59231973 3.82355928 -0.08242451 0.08439353 -0.08461413 +Ga 1.87086511 0.36037302 1.87086654 0.08703271 -0.09014308 0.08688103 +Au -0.00000046 0.00000046 0.00000092 -0.00460818 0.00574954 -0.00226692 +2 +Lattice="3.1447641849517822 0.0 0.0 0.0 3.1447641849517822 0.0 0.0 0.0 3.1447641849517822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.712767601013184 pbc="T T T" +Re 1.57238209 1.57238209 1.57238209 0.00940023 0.00029714 -0.00261945 +Au 0.00000000 0.00000000 0.00000000 -0.00940022 -0.00029713 0.00261943 +3 +Lattice="1.6441609859466553 -1.6441609859466553 1.6441609859466553 3.302891254425049 3.302891254425049 -0.0 -3.302891254425049 -0.0 3.302891254425049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.252281188964844 pbc="T T T" +Zr 1.64901817 1.65387416 1.64901781 -0.01227134 -0.00327741 -0.00404271 +Au 4.67302608 1.93275750 1.37013447 0.00524641 0.00140010 0.00469465 +Au 0.26917139 -0.26917025 3.57206225 0.00702491 0.00187737 -0.00065195 +3 +Lattice="2.8177831172943115 -0.0 0.0 -0.0 2.8177831172943115 0.0 -1.4088915586471558 -1.4088915586471558 5.5406975746154785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.254718780517578 pbc="T T T" +Au 0.00000000 0.00000000 0.09133926 0.00099097 -0.00314917 0.05426943 +Au 0.00000000 0.00000000 3.60245991 0.00046370 -0.00034883 -0.05269060 +F 1.40889156 1.40889156 1.84689963 -0.00145469 0.00349801 -0.00157883 +3 +Lattice="-1.6058130264282227 1.6058130264282227 -2.2710914611816406 1.6058125495910645 -1.6058125495910645 -2.271092176437378 -4.079813480377197 -4.0798139572143555 2.2710916996002197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.635913848876953 pbc="T T T" +Hf -1.39904368 -1.39904320 -2.27109122 0.00339157 0.00166023 0.00377458 +Hf -4.04070759 -4.04070711 -2.27109122 -0.00226885 -0.00300694 -0.00707366 +Au -2.71987557 -2.71987557 0.00000064 -0.00112275 0.00134672 0.00329909 +2 +Lattice="3.6544582843780518 -0.0 -0.0 -0.0 3.6544582843780518 0.0 -0.0 0.0 3.6544582843780518" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.550622940063477 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00532170 -0.00613254 -0.00046878 +I 1.82722914 1.82722914 1.82722914 0.00532173 0.00613251 0.00046878 +3 +Lattice="-1.4243149757385254 1.4243149757385254 -2.0091495513916016 1.4243144989013672 -1.4243144989013672 -2.0091500282287598 -4.369226932525635 -4.369227409362793 2.0091497898101807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.503727912902832 pbc="T T T" +Ag -1.45176423 -1.45176387 -2.00914931 0.08603215 0.08576175 0.00055055 +Ag -0.00464445 -0.00464445 0.00000057 -0.08681216 -0.08861079 0.00009938 +Au -2.91281772 -2.91281772 0.00000057 0.00078001 0.00284904 -0.00064991 +2 +Lattice="-1.5323001146316528 1.5323001146316528 -2.167024850845337 1.5322996377944946 -1.5322996377944946 -2.167025566101074 -2.167085886001587 -2.167085886001587 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.375997543334961 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 0.00808145 0.00760037 0.00650055 +Au -1.08354318 -1.08354270 -2.16702533 -0.00808144 -0.00760039 -0.00650056 +3 +Lattice="-1.6898010969161987 1.6898010969161987 -1.3771897554397583 1.6898010969161987 -1.6898010969161987 -1.3771897554397583 -5.176647186279297 -5.176647186279297 1.3771897554397583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.11030387878418 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 -0.00484466 0.00281500 -0.01303450 +Au -3.47318697 -3.47318697 0.00000000 0.02350214 0.01796485 0.00942925 +Au -1.70346034 -1.70346034 -1.37718976 -0.01865742 -0.02077991 0.00360531 +3 +Lattice="2.365544557571411 -2.365544557571411 2.365544557571411 2.1167681217193604 2.1167681217193604 -0.0 -2.1167681217193604 -0.0 2.1167681217193604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.952902793884277 pbc="T T T" +B 0.47718310 -0.47718310 2.59395242 -0.01761699 -0.00180580 -0.00369277 +B 1.88836181 0.22840627 1.88836300 0.00117227 0.00232237 -0.01755308 +Au 0.00000013 -0.00000013 0.00000138 0.01644472 -0.00051652 0.02124576 +3 +Lattice="-1.7825311422348022 1.7825311422348022 -2.520826816558838 1.7825305461883545 -1.7825305461883545 -2.520827531814575 -4.200436115264893 -4.200436592102051 2.520827054977417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.310338973999023 pbc="T T T" +Yb -1.62676096 -1.62676036 -2.52082634 0.24044120 0.24915287 -0.00010982 +Yb -3.97382092 -3.97382045 -2.52082634 -0.24778900 -0.23956844 -0.01218872 +Au -2.80029058 -2.80029058 0.00000071 0.00734778 -0.00958445 0.01229853 +3 +Lattice="-1.810742974281311 1.810742974281311 -2.560533046722412 1.8107423782348633 -1.8107423782348633 -2.5605337619781494 -4.570852756500244 -4.570853233337402 2.5605335235595703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.70548152923584 pbc="T T T" +Ca -1.83990335 -1.83990288 -2.56053281 0.01177685 0.01152863 0.00060363 +Ca -4.25457001 -4.25456905 -2.56053281 -0.01600558 -0.01799574 0.00105296 +Au -3.04723644 -3.04723644 0.00000072 0.00422874 0.00646712 -0.00165658 +3 +Lattice="3.4795687198638916 -0.0 0.0 0.0 3.4795687198638916 -0.0 -1.7397843599319458 -1.7397843599319458 4.9050188064575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.433554649353027 pbc="T T T" +Gd 0.00000000 0.00000000 3.10432816 0.00433549 -0.00205032 0.20178227 +Gd 1.73978436 1.73978436 1.80069065 0.00142348 0.00395732 -0.21834542 +Au 0.00000000 0.00000000 0.00000000 -0.00575899 -0.00190700 0.01656314 +3 +Lattice="-1.696162462234497 1.696162462234497 -1.3848161697387695 1.696162462234497 -1.696162462234497 -1.3848161697387695 -5.130928993225098 -5.130928993225098 1.3848161697387695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.706504821777344 pbc="T T T" +Ir 0.00000000 0.00000000 0.00000000 -0.01382342 -0.01632442 -0.00508632 +Au -3.44025946 -3.44025946 0.00000000 0.03631635 0.03514034 0.00108096 +Au -1.69066978 -1.69066978 -1.38481617 -0.02249295 -0.01881593 0.00400543 +3 +Lattice="3.750371217727661 0.0 0.0 0.0 3.750371217727661 0.0 -1.8751856088638306 -1.8751856088638306 5.701221942901611" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.150321960449219 pbc="T T T" +K 1.87518561 1.87518561 1.90040779 0.00150630 -0.00056080 -0.00949561 +Au 1.87518561 1.87518561 4.95411110 -0.00226925 -0.00221136 0.25992742 +Au 0.00000000 0.00000000 4.54792643 0.00076296 0.00277218 -0.25043184 +3 +Lattice="3.6188509464263916 -0.0 -0.0 0.0 3.6188509464263916 -0.0 -1.8094254732131958 -1.8094254732131958 5.62257719039917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.50821304321289 pbc="T T T" +Er 0.00000000 0.00000000 4.02841234 -0.00246723 0.00104053 -0.21779521 +Er 1.80942547 1.80942547 1.59416509 -0.00010283 0.00074907 0.19920680 +Au 0.00000000 0.00000000 0.00000000 0.00257006 -0.00178959 0.01858845 +2 +Lattice="3.3368587493896484 0.0 -0.0 -0.0 3.3368587493896484 -0.0 -0.0 -0.0 3.3368587493896484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.9974870681762695 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00206150 -0.00586835 0.00011382 +Se 1.66842937 1.66842937 1.66842937 0.00206147 0.00586836 -0.00011383 +3 +Lattice="1.6988457441329956 -1.6988457441329956 1.6988457441329956 3.33650541305542 3.33650541305542 0.0 -3.33650541305542 -0.0 3.33650541305542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.706954002380371 pbc="T T T" +Cd 0.08766381 -0.08766381 3.42416835 0.00420038 0.00367738 -0.00700907 +Cd 1.61118257 1.72532284 1.61118162 0.00378335 -0.00657886 0.00533030 +Au 0.00000030 -0.00000030 -0.00000060 -0.00798371 0.00290147 0.00167879 +3 +Lattice="1.8710426092147827 -1.8710426092147827 1.8710426092147827 3.3103747367858887 3.3103747367858887 -0.0 -3.3103747367858887 -0.0 3.3103747367858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.088621139526367 pbc="T T T" +Ho 1.72713959 1.58323514 1.72713923 -0.00769116 0.00191073 0.00217007 +Au 1.55920291 -1.55920291 1.55920255 0.00530618 0.00500609 0.00743009 +Au 0.45574403 -0.45574403 3.76611853 0.00238500 -0.00691683 -0.00960017 +3 +Lattice="2.182584524154663 -2.182584524154663 2.182584524154663 3.4072842597961426 3.4072842597961426 0.0 -3.4072842597961426 -0.0 3.4072842597961426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.688405990600586 pbc="T T T" +Y 0.46036604 -0.46036604 3.86764908 0.12752114 -0.13690315 0.13274275 +Y 1.72221923 1.68506491 1.72221816 -0.13164213 0.14600854 -0.12854108 +Au 0.00000038 -0.00000038 -0.00000075 0.00412101 -0.00910540 -0.00420167 +3 +Lattice="-1.7745084762573242 1.7745084762573242 -2.5106005668640137 1.7745078802108765 -1.7745078802108765 -2.51060152053833 -2.926567554473877 -2.926568031311035 2.510601043701172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.500101089477539 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 0.01195902 -0.00028614 -0.00364894 +Au -1.94770408 -1.94770408 0.00000000 0.01349029 0.02136649 0.00259693 +Au -0.97886384 -0.97886330 -2.51060104 -0.02544932 -0.02108035 0.00105201 +2 +Lattice="-2.0478906631469727 2.0478906631469727 -1.3973697423934937 2.0478906631469727 -2.0478906631469727 -1.3973697423934937 -3.1206037998199463 -3.1206037998199463 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.329041481018066 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 0.00150352 -0.00570021 0.00177888 +Au -1.56030190 -1.56030190 -1.39736974 -0.00150352 0.00570020 -0.00177889 +3 +Lattice="2.052380323410034 -2.052380323410034 2.052380323410034 3.411673069000244 3.411673069000244 0.0 -3.411673069000244 0.0 3.411673069000244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.889080047607422 pbc="T T T" +Yb 0.32497543 -0.32497543 3.73664713 0.10630563 -0.12633038 0.12285104 +Yb 1.72740591 1.68426728 1.72740436 -0.11316173 0.12315534 -0.11754122 +Au 0.00000052 -0.00000052 -0.00000104 0.00685606 0.00317512 -0.00530984 +2 +Lattice="3.029667854309082 -0.0 -0.0 -0.0 3.029667854309082 0.0 0.0 -0.0 3.029667854309082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.052849292755127 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00780945 -0.00479782 0.00009726 +He 1.51483393 1.51483393 1.51483393 0.00780944 0.00479780 -0.00009727 +2 +Lattice="3.543505907058716 -0.0 -0.0 -0.0 3.543505907058716 0.0 0.0 0.0 3.543505907058716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.690995216369629 pbc="T T T" +Gd 1.77175295 1.77175295 1.77175295 -0.00051322 0.00501902 -0.01045292 +Au 0.00000000 0.00000000 0.00000000 0.00051321 -0.00501902 0.01045293 +3 +Lattice="-2.1497271060943604 2.1497271060943604 -1.705487608909607 2.1497271060943604 -2.1497271060943604 -1.705487608909607 -3.334416151046753 -3.334416151046753 1.705487608909607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.692462921142578 pbc="T T T" +Au -2.22294331 -2.22294331 0.00000000 -0.01416376 0.00643811 0.00201306 +F -1.37152970 -1.37152970 -1.70548761 0.13122225 0.12453371 -0.00442696 +F -3.07435679 -3.07435679 -1.70548761 -0.11705850 -0.13097176 0.00241392 +3 +Lattice="1.5752041339874268 -1.5752041339874268 1.5752041339874268 3.043574810028076 3.043574810028076 -0.0 -3.043574810028076 -0.0 3.043574810028076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.047008514404297 pbc="T T T" +Li -0.08438208 0.08438208 2.95919371 -0.00244477 0.00418360 -0.00326938 +Li 1.65958548 1.38398933 1.65958655 0.00374298 -0.00146921 0.00566247 +Au -0.00000037 0.00000037 0.00000074 -0.00129823 -0.00271440 -0.00239308 +3 +Lattice="-1.418214201927185 1.418214201927185 -2.0064444541931152 1.4182137250900269 -1.4182137250900269 -2.0064449310302734 -3.876620054244995 -3.8766205310821533 2.0064446926116943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.890767097473145 pbc="T T T" +Ni 1.41821373 -1.41821373 -2.00644445 0.00098027 -0.00148921 -0.00173246 +Au -2.67999959 -2.67999959 0.00000057 -0.02762763 -0.02651421 0.00219614 +Au -1.19662082 -1.19662046 -2.00644398 0.02664734 0.02800341 -0.00046369 +3 +Lattice="-1.6320316791534424 1.6320316791534424 -2.3079607486724854 1.6320312023162842 -1.6320312023162842 -2.3079614639282227 -2.9683661460876465 -2.9683666229248047 2.3079612255096436" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.710017204284668 pbc="T T T" +Mn -1.33633471 -4.60039759 -0.00000036 0.00401617 0.00739038 0.00871549 +Au -2.01332951 -2.01332951 0.00000000 -0.00187197 -0.00065265 0.00106633 +Au -0.95503646 -0.95503598 -2.30796123 -0.00214428 -0.00673762 -0.00978192 +3 +Lattice="3.4117424488067627 -0.0 0.0 -0.0 3.4117424488067627 -0.0 -1.7058712244033813 -1.7058712244033813 4.220223903656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.36263084411621 pbc="T T T" +Ti 1.70587122 1.70587122 1.40674090 -0.00473406 -0.00062057 0.00567665 +Au 0.00000000 0.00000000 0.01228715 -0.00059185 -0.00200617 0.06225825 +Au 0.00000000 0.00000000 2.80119467 0.00532593 0.00262675 -0.06793490 +2 +Lattice="-1.673998475074768 1.673998475074768 -1.35629141330719 1.673998475074768 -1.673998475074768 -1.35629141330719 -3.4389519691467285 -3.4389519691467285 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.266156196594238 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 -0.00899884 -0.00166027 -0.01459698 +Au -1.71947598 -1.71947598 -1.35629141 0.00899886 0.00166024 0.01459700 +3 +Lattice="1.808781385421753 -1.808781385421753 1.808781385421753 3.3714895248413086 3.3714895248413086 0.0 -3.3714895248413086 0.0 3.3714895248413086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.921919822692871 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00375087 0.00369436 -0.00345729 +Au -0.21943910 0.21943910 3.15205050 -0.00660006 -0.00298732 0.00282171 +Au 2.02822065 1.34326899 2.02822065 0.00284919 -0.00070702 0.00063557 +3 +Lattice="-1.761574625968933 1.761574625968933 -2.490960121154785 1.7615740299224854 -1.7615740299224854 -2.4909610748291016 -3.0618350505828857 -3.061835527420044 2.4909605979919434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.36096954345703 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 -0.00214510 -0.00392808 0.00798275 +Au -2.03460979 -2.03460979 0.00000000 -0.00041000 -0.00124979 -0.00184426 +Au -1.02722573 -1.02722526 -2.49096060 0.00255512 0.00517786 -0.00613849 +2 +Lattice="3.9225802421569824 0.0 0.0 0.0 3.9225802421569824 0.0 0.0 0.0 3.9225802421569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3054890632629395 pbc="T T T" +Ba 1.96129012 1.96129012 1.96129012 0.00158338 -0.00238279 -0.00907299 +Au 0.00000000 0.00000000 0.00000000 -0.00158338 0.00238280 0.00907301 +3 +Lattice="3.318849802017212 -3.318849802017212 3.318849802017212 2.5203328132629395 2.5203328132629395 -0.0 -2.5203328132629395 0.0 2.5203328132629395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.543676376342773 pbc="T T T" +Pm 1.20223975 -1.20223975 3.72257352 1.28366661 -1.24816394 1.26833069 +Pm 2.11660910 0.40372354 2.11661029 -1.28180623 1.27000344 -1.27236652 +Au -0.00000038 0.00000038 0.00000076 -0.00186036 -0.02183939 0.00403596 +3 +Lattice="-2.5255038738250732 2.5255038738250732 -2.1412856578826904 2.5255038738250732 -2.5255038738250732 -2.1412856578826904 -5.061509132385254 -5.061509132385254 2.1412856578826904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.60948944091797 pbc="T T T" +Au -3.37434006 -3.37434006 0.00000000 0.00113661 -0.01376385 0.03343971 +N -2.95175290 -2.95175290 -2.14128566 -0.82724309 -0.81458771 -0.02231287 +N -3.79692721 -3.79692721 -2.14128566 0.82610643 0.82835162 -0.01112688 +3 +Lattice="-1.8225162029266357 1.8225162029266357 -2.5773961544036865 1.822515606880188 -1.822515606880188 -2.577396869659424 -3.1779537200927734 -3.1779541969299316 2.5773963928222656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.67412281036377 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 -0.01474622 0.01395217 0.00067884 +Au -2.11467576 -2.11467576 0.00000000 -0.00655700 -0.02215341 0.00612069 +Au -1.06327856 -1.06327796 -2.57739639 0.02130323 0.00820120 -0.00679951 +2 +Lattice="3.474151849746704 0.0 0.0 0.0 3.474151849746704 0.0 0.0 0.0 3.474151849746704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.639043807983398 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00990498 -0.00908470 -0.00247326 +Br 1.73707592 1.73707592 1.73707592 0.00990501 0.00908470 0.00247328 +3 +Lattice="2.6027541160583496 -2.602754592895508 2.6027541160583496 2.3167614936828613 2.3167617321014404 -3.010000000358559e-07 -2.3167617321014404 -8.300000331473711e-08 2.3167617321014404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.106391906738281 pbc="T T T" +Au -2.18149996 -0.13526314 2.45202613 -0.04014096 0.03778130 -0.03568536 +Au 0.82765114 -0.82765311 3.14441562 0.02691814 -0.03165960 0.04245654 +C 1.63983762 0.67692232 1.63984048 0.01322291 -0.00612166 -0.00677121 +3 +Lattice="-1.3797614574432373 1.3797614574432373 -1.951758861541748 1.3797610998153687 -1.3797610998153687 -1.9517594575881958 -4.19345760345459 -4.193458080291748 1.9517590999603271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.765289306640625 pbc="T T T" +Ir -1.31540918 -1.31540871 -1.95175862 -0.05940904 -0.05177516 0.00143532 +Ir -0.08241141 -0.08241141 0.00000055 0.04151002 0.04341203 -0.00145666 +Au -2.79563904 -2.79563904 0.00000055 0.01789902 0.00836313 0.00002135 +3 +Lattice="1.6120423078536987 -1.6120423078536987 1.6120423078536987 3.0207574367523193 3.0207574367523193 -0.0 -3.0207574367523193 0.0 3.0207574367523193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.235344886779785 pbc="T T T" +Au 0.11171414 -0.11171414 0.11171414 -0.09924998 0.09858583 -0.10066428 +Au -0.04393806 0.04393806 2.97681952 0.09918971 -0.10151612 0.10077231 +F 1.54426682 1.47649074 1.54426682 0.00006029 0.00293028 -0.00010800 +2 +Lattice="-1.7914718389511108 1.7914718389511108 -2.5335123538970947 1.791471242904663 -1.791471242904663 -2.533513069152832 -2.5335161685943604 -2.5335161685943604 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.261366844177246 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 0.00384197 -0.00391401 0.01267045 +Au -1.26675832 -1.26675773 -2.53351283 -0.00384195 0.00391401 -0.01267046 +3 +Lattice="-1.671749234199524 1.671749234199524 -1.3636226654052734 1.671749234199524 -1.671749234199524 -1.3636226654052734 -8.166679382324219 -8.166679382324219 1.3636226654052734" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.188966274261475 pbc="T T T" +Au -5.03584194 -5.03584194 0.00000000 0.03043987 0.02920786 0.00004080 +Au -3.13083792 -3.13083792 -1.36362267 -0.03043985 -0.02920784 -0.00004080 +He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="3.549760103225708 0.0 -0.0 0.0 3.549760103225708 -0.0 -1.774880051612854 -1.774880051612854 4.138229846954346" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.502260208129883 pbc="T T T" +Ge 1.77488005 1.77488005 1.37941027 0.00667544 0.00250404 -0.00360970 +Au 1.77488005 1.77488005 4.13361311 -0.00608374 -0.00118736 -0.02293823 +Au 0.00000000 0.00000000 2.76343703 -0.00059169 -0.00131668 0.02654796 +2 +Lattice="2.9969537258148193 -0.0 0.0 -0.0 2.9969537258148193 -0.0 -0.0 -0.0 2.9969537258148193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.783123970031738 pbc="T T T" +Co 1.49847686 1.49847686 1.49847686 0.00677818 -0.00976740 0.00676366 +Au 0.00000000 0.00000000 0.00000000 -0.00677817 0.00976740 -0.00676362 +3 +Lattice="1.5013304948806763 -1.5013304948806763 1.5013304948806763 3.280851364135742 3.280851364135742 0.0 -3.280851364135742 0.0 3.280851364135742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.510967254638672 pbc="T T T" +P -1.09361696 1.09361696 2.18723369 -0.00587622 0.00071019 0.00076523 +P 2.59494781 0.68590349 2.59494710 -0.00136815 -0.00067236 -0.00219169 +Au 1.50133073 1.77952063 4.78218126 0.00724435 -0.00003788 0.00142646 +3 +Lattice="1.9405277967453003 -1.9405277967453003 1.9405277967453003 3.377570390701294 3.377570390701294 -0.0 -3.377570390701294 -0.0 3.377570390701294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.184621810913086 pbc="T T T" +Er 0.16160107 -0.16160145 3.53917146 0.05542649 -0.06739148 0.05523521 +Er 1.77892649 1.59864342 1.77892649 -0.05941303 0.05848350 -0.06390536 +Au -0.00000013 -0.00000026 -0.00000013 0.00398657 0.00890797 0.00867016 +2 +Lattice="3.5139923095703125 -0.0 0.0 -0.0 3.5139923095703125 0.0 -0.0 0.0 3.5139923095703125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.872353553771973 pbc="T T T" +Tm 1.75699615 1.75699615 1.75699615 0.00758780 0.00869862 -0.00992807 +Au 0.00000000 0.00000000 0.00000000 -0.00758780 -0.00869863 0.00992808 +3 +Lattice="-1.8424972295761108 1.8424972295761108 -2.6056675910949707 1.842496633529663 -1.842496633529663 -2.605668306350708 -3.2242746353149414 -3.2242753505706787 2.60566782951355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.560420989990234 pbc="T T T" +Eu 0.00000000 0.00000000 0.00000000 0.01512543 0.02066952 0.00314670 +Au -2.13476014 -2.13476014 0.00000000 -0.00849667 -0.00776064 -0.00067955 +Au -1.08951509 -1.08951449 -2.60566783 -0.00662877 -0.01290886 -0.00246715 +3 +Lattice="1.8889254331588745 -1.8889254331588745 1.8889254331588745 3.3372833728790283 3.3372833728790283 -0.0 -3.3372833728790283 -0.0 3.3372833728790283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.658018112182617 pbc="T T T" +Ho 0.05130431 -0.05130473 3.38858771 0.09117062 -0.09646991 0.10176641 +Ho 1.83762074 1.49966228 1.83762074 -0.10668295 0.08648432 -0.10096189 +Au -0.00000014 -0.00000028 -0.00000014 0.01551230 0.00998557 -0.00080452 +3 +Lattice="2.8716189861297607 -2.8716189861297607 2.8716189861297607 2.2192182540893555 2.2192182540893555 -0.0 -2.2192182540893555 0.0 2.2192182540893555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23712158203125 pbc="T T T" +Au 0.08919228 -0.08919228 0.08919228 -0.26501459 0.26352304 -0.25485036 +Au 1.08548224 -1.08548224 3.30470061 0.25186425 -0.26274163 0.26006374 +O 1.69694638 0.52227187 1.69694638 0.01315037 -0.00078144 -0.00521332 +3 +Lattice="-1.7234985828399658 1.7234985828399658 -2.4353322982788086 1.7234981060028076 -1.7234981060028076 -2.435333013534546 -3.275218963623047 -3.275219440460205 2.4353325366973877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.70182991027832 pbc="T T T" +Mg -1.16961563 -1.16961503 -2.43533182 0.03840927 0.03539769 -0.00026829 +Mg -3.19734406 -3.19734359 -2.43533182 -0.03461041 -0.03646824 -0.00136199 +Au -2.18347955 -2.18347955 0.00000069 -0.00379886 0.00107057 0.00163024 +3 +Lattice="1.5705392360687256 -1.5705392360687256 1.5705392360687256 3.2426278591156006 3.2426278591156006 0.0 -3.2426278591156006 0.0 3.2426278591156006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.07890510559082 pbc="T T T" +Ti 1.60438943 1.63823867 1.60438943 -0.00912180 -0.00350181 -0.00273548 +Au 1.30878305 -1.30878282 1.30878305 0.00104117 -0.00140419 0.00576013 +Au 0.22790711 -0.22790682 3.47053480 0.00808059 0.00490601 -0.00302462 +2 +Lattice="-1.4238096475601196 1.4238096475601196 -2.012455940246582 1.4238100051879883 -1.4238100051879883 -2.012455463409424 -2.8252854347229004 -2.8252854347229004 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.765023231506348 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00374125 0.00499135 0.00298094 +Au -1.41264248 -1.41264296 -2.01245570 -0.00374126 -0.00499134 -0.00298096 +3 +Lattice="1.5981547832489014 -1.5981547832489014 1.5981547832489014 2.8121109008789062 2.8121109008789062 0.0 -2.8121109008789062 -0.0 2.8121109008789062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.382266998291016 pbc="T T T" +Mn -0.13663924 0.13663924 2.67547297 -0.01013657 0.00506993 -0.00594238 +Mn 1.73479319 1.07731783 1.73479450 0.01161963 -0.00837679 -0.00451129 +Au -0.00000043 0.00000043 0.00000086 -0.00148305 0.00330690 0.01045379 +3 +Lattice="-1.3379888534545898 1.3379888534545898 -1.8913196325302124 1.3379884958267212 -1.3379884958267212 -1.8913202285766602 -3.771385431289673 -3.771385908126831 1.891319990158081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.907421112060547 pbc="T T T" +Mn -1.06678915 -1.06678867 -1.89131939 -0.31646091 -0.31044123 -0.00123374 +Mn -0.19034092 -0.19034092 0.00000053 0.32703048 0.32404947 -0.00238557 +Au -2.51425767 -2.51425767 0.00000053 -0.01056953 -0.01360828 0.00361925 +3 +Lattice="2.904222249984741 -0.0 0.0 -0.0 2.904222249984741 -0.0 -1.4521111249923706 -1.4521111249923706 4.833225727081299" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.763069152832031 pbc="T T T" +Au 0.00000000 0.00000000 0.16100661 -0.00043483 -0.00215929 0.09776932 +Au 0.00000000 0.00000000 3.06114411 -0.00365570 -0.00106931 -0.08920169 +O 1.45211112 1.45211112 1.61107540 0.00409052 0.00322860 -0.00856778 +3 +Lattice="3.3375258445739746 0.0 -0.0 0.0 3.3375258445739746 -0.0 -1.6687629222869873 -1.6687629222869873 4.205473899841309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.56007957458496 pbc="T T T" +V 1.66876292 1.66876292 1.40182459 -0.00518831 -0.00161865 -0.00113967 +Au 0.00000000 0.00000000 0.02290308 0.00038518 -0.00175211 0.00285214 +Au 0.00000000 0.00000000 2.78074598 0.00480314 0.00337075 -0.00171251 +2 +Lattice="3.1929590702056885 -0.0 0.0 0.0 3.1929590702056885 -0.0 0.0 -0.0 3.1929590702056885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.643235206604004 pbc="T T T" +W 1.59647954 1.59647954 1.59647954 0.02122457 -0.00484950 0.01529780 +Au 0.00000000 0.00000000 0.00000000 -0.02122457 0.00484954 -0.01529767 +3 +Lattice="1.7186297178268433 -1.7186297178268433 1.7186297178268433 3.261981725692749 3.261981725692749 -0.0 -3.261981725692749 -0.0 3.261981725692749" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.703811645507812 pbc="T T T" +Sc 1.66020417 1.60177743 1.66020417 -0.00470211 0.00629051 -0.00092361 +Au 4.69417334 1.82978976 1.43219185 -0.00122572 -0.00581117 0.00393191 +Au 0.34486461 -0.34486461 3.60684633 0.00592784 -0.00047941 -0.00300834 +3 +Lattice="3.665600061416626 -3.665600061416626 3.665600061416626 2.47835111618042 2.47835111618042 -0.0 -2.47835111618042 0.0 2.47835111618042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.961061477661133 pbc="T T T" +In 1.71092272 -1.71092272 4.18927622 -0.06002900 0.06321013 -0.06251245 +In 1.95467567 0.52367538 1.95467830 0.06555697 -0.06299499 0.06478637 +Au -0.00000088 0.00000088 0.00000175 -0.00552798 -0.00021514 -0.00227392 +2 +Lattice="3.292210578918457 0.0 0.0 0.0 3.292210578918457 0.0 0.0 0.0 3.292210578918457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.30756950378418 pbc="T T T" +As 1.64610529 1.64610529 1.64610529 0.00336425 0.00034494 0.00848902 +Au 0.00000000 0.00000000 0.00000000 -0.00336425 -0.00034494 -0.00848902 +2 +Lattice="-1.4024732112884521 1.4024732112884521 -1.9832805395126343 1.4024735689163208 -1.4024735689163208 -1.9832799434661865 -2.441856622695923 -2.441856622695923 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.90054702758789 pbc="T T T" +Ni 0.00000000 0.00000000 0.00000000 0.00708027 0.00419614 -0.00106593 +Au -1.22092807 -1.22092843 -1.98328030 -0.00708028 -0.00419614 0.00106592 +3 +Lattice="-1.651246428489685 1.651246428489685 -2.335137367248535 1.6512459516525269 -1.6512459516525269 -2.3351380825042725 -4.049095630645752 -4.04909610748291 2.3351376056671143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.233552932739258 pbc="T T T" +Sc -1.49537802 -1.49537754 -2.33513689 0.23400480 0.24387823 0.00389039 +Sc -3.90341640 -3.90341568 -2.33513689 -0.24583749 -0.23557423 -0.00042328 +Au -2.69939685 -2.69939685 0.00000066 0.01183274 -0.00830400 -0.00346711 +2 +Lattice="-1.7627934217453003 1.7627934217453003 -2.4929730892181396 1.7627928256988525 -1.7627928256988525 -2.492973804473877 -2.4929723739624023 -2.4929723739624023 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.08031940460205 pbc="T T T" +Ho 0.00000000 0.00000000 0.00000000 -0.00913524 0.00354875 0.00039695 +Au -1.24648643 -1.24648583 -2.49297357 0.00913524 -0.00354877 -0.00039694 +2 +Lattice="3.481081962585449 0.0 -0.0 0.0 3.481081962585449 -0.0 -0.0 -0.0 3.481081962585449" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.094827651977539 pbc="T T T" +Sn 1.74054098 1.74054098 1.74054098 -0.00005350 -0.00753986 -0.00139138 +Au 0.00000000 0.00000000 0.00000000 0.00005350 0.00753986 0.00139138 +3 +Lattice="1.5527136325836182 -1.5527136325836182 1.5527136325836182 3.0981104373931885 3.0981104373931885 -0.0 -3.0981104373931885 0.0 3.0981104373931885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.383272171020508 pbc="T T T" +Rh -0.25634614 0.25634614 2.84176373 -0.00101336 0.00250508 -0.00653867 +Rh 1.80906081 1.28904963 1.80906034 -0.00402712 -0.00487468 -0.00594966 +Au -1.54539633 -1.55271423 4.65082407 0.00504047 0.00236963 0.01248834 +2 +Lattice="-1.7850315570831299 1.7850315570831299 -2.5244216918945312 1.7850310802459717 -1.7850310802459717 -2.5244226455688477 -2.524343967437744 -2.524343967437744 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.121492385864258 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 -0.00139937 -0.00309525 0.00402965 +Au -1.26217234 -1.26217175 -2.52442217 0.00139937 0.00309525 -0.00402967 +3 +Lattice="2.7423207759857178 -0.0 -0.0 0.0 2.7423207759857178 0.0 -1.3711603879928589 -1.3711603879928589 5.850072860717773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.869272232055664 pbc="T T T" +Rh 0.00000000 0.00000000 3.79377604 0.00152578 -0.00148637 0.13483806 +Rh 1.37116039 1.37116039 2.05629683 -0.00485379 0.00122849 -0.13909502 +Au 0.00000000 0.00000000 0.00000000 0.00332803 0.00025786 0.00425699 +3 +Lattice="1.47584068775177 -1.47584068775177 1.47584068775177 4.673266410827637 4.673266410827637 -0.0 -4.673266410827637 -0.0 4.673266410827637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.2885026931762695 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.02032388 -0.01776550 -0.03461896 +Ne -0.46952659 0.46952659 4.20373964 -0.02227026 0.02740920 0.00634530 +Ne 1.94536734 2.72789884 1.94536734 0.00194637 -0.00964370 0.02827368 +2 +Lattice="-2.0535876750946045 2.0535876750946045 -1.3482540845870972 2.0535876750946045 -2.0535876750946045 -1.3482540845870972 -2.056630849838257 -2.056630849838257 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.708225250244141 pbc="T T T" +H 0.00000000 0.00000000 0.00000000 0.00176744 0.00362967 -0.00001377 +Au -1.02831542 -1.02831542 -1.34825408 -0.00176744 -0.00362967 0.00001375 +2 +Lattice="-2.552730083465576 2.552730083465576 -1.4754992723464966 2.552730083465576 -2.552730083465576 -1.4754992723464966 -2.0974955558776855 -2.0974955558776855 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.678054809570312 pbc="T T T" +Au -1.04874778 -1.04874778 -1.47550023 -0.00996166 -0.00614652 0.01231089 +C 0.00000000 0.00000000 -0.00000095 0.00996169 0.00614648 -0.01231080 +3 +Lattice="2.755668878555298 -0.0 0.0 0.0 2.755668878555298 0.0 -1.377834439277649 -1.377834439277649 5.8129472732543945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.341890335083008 pbc="T T T" +Fe 1.37783444 1.37783444 1.93764913 0.00076951 -0.00106138 -0.00528509 +Au 0.00000000 0.00000000 0.13959698 -0.00166631 -0.00021817 -0.02861589 +Au 0.00000000 0.00000000 3.73570132 0.00089680 0.00127959 0.03390098 +2 +Lattice="3.005443811416626 0.0 0.0 0.0 3.005443811416626 0.0 0.0 0.0 3.005443811416626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.90395736694336 pbc="T T T" +Ni 1.50272191 1.50272191 1.50272191 0.00522653 -0.00023172 0.00135860 +Au 0.00000000 0.00000000 0.00000000 -0.00522652 0.00023169 -0.00135862 +3 +Lattice="1.8446979522705078 -1.8446979522705078 1.8446979522705078 3.324553966522217 3.324553966522217 0.0 -3.324553966522217 0.0 3.324553966522217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.780942916870117 pbc="T T T" +Tb 1.72308457 1.60147023 1.72308457 -0.00281371 0.01216259 0.01349211 +Au 1.53725123 -1.53725064 1.53725123 0.00191271 -0.00297956 -0.00390550 +Au 0.42906171 -0.42906103 3.75361586 0.00090098 -0.00918304 -0.00958661 +3 +Lattice="-1.3847805261611938 1.3847805261611938 -1.9588686227798462 1.3847800493240356 -1.3847800493240356 -1.958869218826294 -4.474362850189209 -4.474363327026367 1.9588688611984253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.688722610473633 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.00000773 0.00440533 0.00345974 +Au -3.03401399 -3.03401399 0.00000000 0.14500847 0.14467365 0.00245075 +Au -1.44034958 -1.44034910 -1.95886886 -0.14500071 -0.14907902 -0.00591052 +3 +Lattice="3.3190412521362305 -3.3190412521362305 3.3190412521362305 2.244253635406494 2.244253635406494 0.0 -2.244253635406494 -0.0 2.244253635406494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.47481632232666 pbc="T T T" +Si 1.85443234 0.38982230 1.85443234 0.00900383 -0.00459159 -0.00084021 +Au 0.09005021 -0.09004933 0.09005021 -0.22140294 0.21415879 -0.22052717 +Au 1.37456071 -1.37455988 3.61881447 0.21239917 -0.20956723 0.22136743 +2 +Lattice="-1.7793668508529663 1.7793668508529663 -1.4124536514282227 1.7793668508529663 -1.7793668508529663 -1.4124536514282227 -2.724550724029541 -2.724550724029541 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.514805793762207 pbc="T T T" +Au -1.36227596 -1.36227596 -1.41245484 0.00064853 0.00430293 0.00361860 +F -0.00000060 -0.00000060 -0.00000119 -0.00064852 -0.00430293 -0.00361858 +2 +Lattice="3.556926727294922 -0.0 0.0 -0.0 3.556926727294922 0.0 0.0 0.0 3.556926727294922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.965571403503418 pbc="T T T" +Sm 1.77846336 1.77846336 1.77846336 0.00664635 0.00438641 0.00056331 +Au 0.00000000 0.00000000 0.00000000 -0.00664636 -0.00438639 -0.00056329 +3 +Lattice="3.4720423221588135 -0.0 -0.0 0.0 3.4720423221588135 0.0 -1.7360211610794067 -1.7360211610794067 4.44114875793457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.480340003967285 pbc="T T T" +Cd 1.73602116 1.73602116 1.48038268 0.00280343 0.00333983 0.00146331 +Au 0.00000000 0.00000000 -0.00095035 -0.00442141 -0.00311037 -0.05802273 +Au 0.00000000 0.00000000 2.96171570 0.00161799 -0.00022946 0.05655942 +3 +Lattice="1.6689788103103638 -1.6689788103103638 1.6689788103103638 3.2005720138549805 3.2005720138549805 0.0 -3.2005720138549805 0.0 3.2005720138549805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.752853393554688 pbc="T T T" +Mg 1.62318408 1.57738841 1.62318408 -0.00171581 -0.00003336 0.00064791 +Au 0.01715146 -0.01715117 0.01715146 -0.00334587 -0.00118821 0.00304228 +Au 0.02864450 -0.02864421 3.22921658 0.00506167 0.00122157 -0.00369017 +3 +Lattice="-1.9177387952804565 1.9177387952804565 -2.7086894512176514 1.9177381992340088 -1.9177381992340088 -2.7086904048919678 -3.2994232177734375 -3.2994236946105957 2.7086899280548096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.108574867248535 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 -0.00352788 0.02161142 0.00975052 +Au -2.18385267 -2.18385267 0.00000000 0.00565833 -0.00528279 -0.00525647 +Au -1.11557102 -1.11557043 -2.70868993 -0.00213040 -0.01632860 -0.00449404 +2 +Lattice="-1.5173778533935547 1.5173778533935547 -2.1456291675567627 1.517378330230713 -1.517378330230713 -2.1456284523010254 -2.890428066253662 -2.890428066253662 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.562948226928711 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 -0.00194434 -0.00040647 -0.00327757 +Au -1.44521379 -1.44521427 -2.14562893 0.00194433 0.00040647 0.00327761 +3 +Lattice="-1.8446052074432373 1.8446052074432373 -2.664025068283081 1.8446046113967896 -1.8446046113967896 -2.6640260219573975 -3.0309858322143555 -3.0309863090515137 2.6640255451202393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.972257614135742 pbc="T T T" +Tl -2.02065825 -2.02065825 0.00000000 0.00623429 0.00394545 -0.00158868 +Au -0.99077523 -0.99077463 -2.66402555 0.03347953 0.03769807 0.00202296 +Au -0.01955563 -0.01955563 0.00000000 -0.03971383 -0.04164352 -0.00043430 +3 +Lattice="2.7727861404418945 -0.0 -0.0 -0.0 2.7727861404418945 0.0 -1.3863930702209473 -1.3863930702209473 7.241692543029785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.969219207763672 pbc="T T T" +As 0.00000000 0.00000000 4.99693489 0.00002325 0.00027065 0.05853474 +As 1.38639307 1.38639307 2.24475813 0.00132701 -0.00027249 -0.05752692 +Au 0.00000000 0.00000000 0.00000000 -0.00135026 0.00000185 -0.00100784 +2 +Lattice="-2.4988725185394287 2.4988725185394287 -1.7368841171264648 2.4988725185394287 -2.4988725185394287 -1.7368841171264648 -2.4192380905151367 -2.4192380905151367 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.90674352645874 pbc="T T T" +Au -1.20961952 -1.20961952 -1.73688495 -0.00193021 0.00364713 0.01405016 +S -0.00000042 -0.00000042 -0.00000085 0.00193020 -0.00364711 -0.01405016 +3 +Lattice="1.8221242427825928 -1.8221242427825928 1.8221242427825928 3.3359453678131104 3.3359453678131104 0.0 -3.3359453678131104 -0.0 3.3359453678131104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.111383438110352 pbc="T T T" +Gd 1.71935749 1.61658943 1.71935713 0.00275896 0.00201182 0.00045353 +Au 1.51843834 -1.51843703 1.51843810 -0.00279237 -0.00315621 0.00124393 +Au 0.40645534 -0.40645397 3.74240041 0.00003345 0.00114443 -0.00169744 +2 +Lattice="-1.78956937789917 1.78956937789917 -2.5308351516723633 1.7895689010620117 -1.7895689010620117 -2.5308358669281006 -2.5308375358581543 -2.5308375358581543 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.7646942138671875 pbc="T T T" +Pb -1.26541877 -1.26541817 -2.53083467 0.00470834 -0.00041663 0.00399886 +Au 0.00000036 0.00000036 0.00000072 -0.00470834 0.00041662 -0.00399885 +3 +Lattice="-1.418533444404602 1.418533444404602 -2.0066633224487305 1.4185329675674438 -1.4185329675674438 -2.0066637992858887 -4.273374557495117 -4.273375034332275 2.0066635608673096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.600846290588379 pbc="T T T" +Pt 0.00000000 0.00000000 0.00000000 0.00416155 0.00275666 -0.00346990 +Au -2.86962867 -2.86962867 0.00000000 0.02348161 0.02318083 0.00110273 +Au -1.40374637 -1.40374589 -2.00666356 -0.02764316 -0.02593752 0.00236716 +3 +Lattice="3.7203145027160645 0.0 0.0 0.0 3.7203145027160645 0.0 -1.8601572513580322 -1.8601572513580322 4.871598243713379" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.84739112854004 pbc="T T T" +Ce 0.00000000 0.00000000 3.15804482 -0.00630830 -0.00278003 0.42909461 +Ce 1.86015725 1.86015725 1.71355331 -0.00183254 0.00450656 -0.41836667 +Au 0.00000000 0.00000000 0.00000000 0.00814084 -0.00172654 -0.01072797 +3 +Lattice="1.915424108505249 -1.915424108505249 1.915424108505249 3.242128372192383 3.242128372192383 -0.0 -3.242128372192383 0.0 3.242128372192383" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.831364631652832 pbc="T T T" +Sc 0.28762987 -0.28762987 3.52975655 0.10495595 -0.10680932 0.10803318 +Sc 1.62779546 1.61433291 1.62779379 -0.10836017 0.11968070 -0.10130978 +Au 0.00000056 -0.00000056 -0.00000113 0.00340419 -0.01287139 -0.00672336 +2 +Lattice="-1.3685698509216309 1.3685698509216309 -1.9354355335235596 1.3685702085494995 -1.3685702085494995 -1.9354349374771118 -3.020265817642212 -3.020265817642212 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.087312698364258 pbc="T T T" +W 0.00000000 0.00000000 0.00000000 0.00212608 -0.00019131 0.00067602 +Au -1.51013267 -1.51013315 -1.93543530 -0.00212607 0.00019130 -0.00067610 +2 +Lattice="-2.341174840927124 2.341174840927124 -1.867737889289856 2.341174840927124 -2.341174840927124 -1.867737889289856 -2.700000762939453 -2.700000762939453 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.126935005187988 pbc="T T T" +Au -1.35000038 -1.35000038 -1.86773908 0.00118968 0.00267343 0.01298128 +Br 0.00000000 0.00000000 -0.00000114 -0.00118969 -0.00267343 -0.01298128 +3 +Lattice="3.534705877304077 0.0 0.0 0.0 3.534705877304077 -0.0 -1.7673529386520386 -1.7673529386520386 4.3702239990234375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.269174575805664 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00330007 0.00401032 0.00269127 +Au 0.00000000 0.00000000 2.89727020 -0.00332309 -0.00300205 -0.04628785 +Au 1.76735294 1.76735294 1.47295403 0.00002303 -0.00100828 0.04359657 +3 +Lattice="1.5726641416549683 -1.5726641416549683 1.5726641416549683 3.123490810394287 3.123490810394287 -0.0 -3.123490810394287 -0.0 3.123490810394287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.264820098876953 pbc="T T T" +Ir -0.25483131 0.25483131 2.86865997 -0.00411027 0.00785922 -0.00050887 +Ir 1.82749593 1.29599500 1.82749641 -0.00331553 -0.00673945 -0.00632982 +Au 0.00000018 -0.00000018 0.00000073 0.00742577 -0.00111973 0.00683865 +3 +Lattice="1.6721440553665161 -1.6721440553665161 1.6721440553665161 4.604726791381836 4.604726791381836 -0.0 -4.604726791381836 -0.0 4.604726791381836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.9426727294921875 pbc="T T T" +Ar -0.69883651 0.69883651 3.90589046 0.00333336 0.00351600 0.00236320 +Ar 2.37098122 2.23374534 2.37098169 0.00407322 0.00100751 -0.00305107 +Au 0.00000035 -0.00000035 0.00000075 -0.00740656 -0.00452346 0.00068784 +3 +Lattice="-1.6176897287368774 1.6176897287368774 -2.286954879760742 1.6176892518997192 -1.6176892518997192 -2.2869555950164795 -3.028404474258423 -3.028404951095581 2.2869551181793213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.93795108795166 pbc="T T T" +Li -1.06884325 -1.06884277 -2.28695440 0.04226026 0.04180732 -0.00036473 +Li -2.96903205 -2.96903133 -2.28695440 -0.04224493 -0.04481516 0.00054250 +Au -2.01893735 -2.01893735 0.00000065 -0.00001530 0.00300786 -0.00017776 +3 +Lattice="-1.449436068534851 1.449436068534851 -2.045647382736206 1.4494357109069824 -1.4494357109069824 -2.0456480979919434 -4.289841651916504 -4.289842128753662 2.0456478595733643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45290756225586 pbc="T T T" +Nb 0.00000000 0.00000000 0.00000000 -0.00023368 -0.00318165 0.01160433 +Au -2.89269686 -2.89269686 0.00000000 0.19375420 0.19677961 -0.00384651 +Au -1.39714539 -1.39714491 -2.04564786 -0.19352055 -0.19359794 -0.00775781 +3 +Lattice="-1.3209401369094849 1.3209401369094849 -1.8686186075210571 1.3209397792816162 -1.3209397792816162 -1.8686192035675049 -3.756469964981079 -3.7564704418182373 1.8686188459396362" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.140380859375 pbc="T T T" +Co -1.11931181 -1.11931133 -1.86861837 -0.12985867 -0.12951119 0.00042083 +Co -0.13284393 -0.13284393 0.00000053 0.12641391 0.12797302 0.00021190 +Au -2.50431275 -2.50431275 0.00000053 0.00344481 0.00153819 -0.00063276 +3 +Lattice="1.481228232383728 -1.481228232383728 1.481228232383728 3.104381799697876 3.104381799697876 0.0 -3.104381799697876 0.0 3.104381799697876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.06841278076172 pbc="T T T" +V -0.10875270 0.10875270 2.99562788 0.07585675 -0.06988309 0.07315642 +V 1.58998322 1.51439857 1.58998191 -0.07292941 0.06678996 -0.07211342 +Au 1.48122942 1.62315249 4.58560991 -0.00292724 0.00309312 -0.00104296 +3 +Lattice="-1.8448495864868164 1.8448495864868164 -2.608947277069092 1.8448491096496582 -1.8448491096496582 -2.608947992324829 -3.2289535999298096 -3.228954315185547 2.608947515487671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.497079849243164 pbc="T T T" +Sm 0.00000000 0.00000000 0.00000000 0.00613173 0.01377284 0.00186091 +Au -2.13733268 -2.13733268 0.00000000 -0.00615677 -0.01046561 0.00039558 +Au -1.09162164 -1.09162104 -2.60894752 0.00002503 -0.00330724 -0.00225652 +3 +Lattice="-1.9229696989059448 1.9229696989059448 -2.719480514526367 1.922969102859497 -1.922969102859497 -2.7194814682006836 -3.8710713386535645 -3.8710718154907227 2.7194809913635254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.312067031860352 pbc="T T T" +La -1.39501250 -1.39501190 -2.71948028 -0.47731644 -0.48673511 0.00987421 +La -3.76641655 -3.76641607 -2.71948028 0.48585752 0.49744716 0.00271794 +Au -2.58071423 -2.58071423 0.00000077 -0.00854107 -0.01071204 -0.01259215 +3 +Lattice="-1.7913509607315063 1.7913509607315063 -2.53330135345459 1.7913504838943481 -1.7913504838943481 -2.533302068710327 -3.44046688079834 -3.440467357635498 2.533301591873169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.916918754577637 pbc="T T T" +Bi -2.29364371 -2.29364371 0.00000000 0.01044449 -0.00069033 -0.00440673 +Au -1.04358649 -1.04358590 -2.53330159 -0.00816687 -0.00206301 0.00398324 +Au -0.10323401 -0.10323401 0.00000000 -0.00227762 0.00275334 0.00042349 +3 +Lattice="-1.9418286085128784 1.9418286085128784 -2.7461190223693848 1.9418280124664307 -1.9418280124664307 -2.746119976043701 -3.1323206424713135 -3.132321357727051 2.746119499206543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.455806732177734 pbc="T T T" +Tb -1.18024850 -1.18024790 -2.74611878 -0.03441508 -0.03799823 0.00007542 +Tb -2.99617887 -2.99617815 -2.74611878 0.02992288 0.03249731 -0.00233135 +Au -2.08821344 -2.08821344 0.00000078 0.00449220 0.00550092 0.00225592 +2 +Lattice="2.9259090423583984 0.0 -0.0 -0.0 2.9259090423583984 0.0 -0.0 0.0 2.9259090423583984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.242297172546387 pbc="T T T" +Be 1.46295452 1.46295452 1.46295452 -0.00300123 -0.00855764 0.00155538 +Au 0.00000000 0.00000000 0.00000000 0.00300123 0.00855765 -0.00155539 +3 +Lattice="1.5305083990097046 -1.5305083990097046 1.5305083990097046 3.2112720012664795 3.2112720012664795 -0.0 -3.2112720012664795 0.0 3.2112720012664795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.18442153930664 pbc="T T T" +V 1.58059406 1.63067925 1.58059406 0.00172119 0.00761466 0.00207172 +Au 1.30625248 -1.30625105 1.30625248 0.00409842 -0.01525997 0.01149000 +Au 0.17417216 -0.17417084 3.38544416 -0.00581953 0.00764534 -0.01356179 +3 +Lattice="1.8188151121139526 -1.8188151121139526 1.8188151121139526 3.4352147579193115 3.4352147579193115 0.0 -3.4352147579193115 -0.0 3.4352147579193115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.527649879455566 pbc="T T T" +Pr -0.07601745 0.07601745 3.35919809 0.04533544 -0.04843298 0.06036746 +Pr 1.89483202 1.54038286 1.89483273 -0.06310353 0.04611532 -0.04425144 +Au -0.00000026 0.00000026 0.00000053 0.01776810 0.00231764 -0.01611597 +3 +Lattice="-1.8390449285507202 1.8390449285507202 -2.5993926525115967 1.8390443325042725 -1.8390443325042725 -2.599393606185913 -3.209265947341919 -3.209266424179077 2.599393129348755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.888689994812012 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 -0.00035357 -0.00319173 0.00106313 +Au -2.11472344 -2.11472344 0.00000000 -0.03198144 -0.02929062 0.00100134 +Au -1.09454298 -1.09454238 -2.59939313 0.03233500 0.03248233 -0.00206447 +3 +Lattice="3.8035244941711426 -0.0 -0.0 -0.0 3.8035244941711426 -0.0 -1.9017622470855713 -1.9017622470855713 6.0666823387146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.975107192993164 pbc="T T T" +Cs 1.90176225 1.90176225 2.02222800 -0.00207875 0.00011605 -0.01316685 +Au 1.90176225 1.90176225 5.20061874 -0.00088463 -0.00180521 0.54240513 +Au 0.00000000 0.00000000 4.91051960 0.00296335 0.00168916 -0.52923816 +3 +Lattice="2.6694905757904053 -2.6694905757904053 2.6694905757904053 2.83223557472229 2.83223557472229 0.0 -2.83223557472229 0.0 2.83223557472229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.188652038574219 pbc="T T T" +Sb 1.83390951 0.99832743 1.83390951 0.01189488 -0.00101740 0.00118318 +Au 2.65238428 -2.65238285 2.65238428 -0.02879553 0.01808822 -0.02420881 +Au 0.85268980 -0.85268843 3.68492532 0.01690065 -0.01707083 0.02302562 +3 +Lattice="2.8959803581237793 -0.0 -0.0 -0.0 2.8959803581237793 -0.0 -1.4479901790618896 -1.4479901790618896 6.06656551361084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4555721282959 pbc="T T T" +Nb 1.44799018 1.44799018 2.02218866 0.01100812 -0.00632027 0.01363132 +Au 0.00000000 0.00000000 0.04637355 -0.00601981 0.00146756 -0.27623200 +Au 0.00000000 0.00000000 3.99800396 -0.00498830 0.00485272 0.26260069 +3 +Lattice="1.5275959968566895 -1.5275959968566895 1.5275959968566895 3.1742472648620605 3.1742472648620605 -0.0 -3.1742472648620605 -0.0 3.1742472648620605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.957364082336426 pbc="T T T" +Cr 1.56728125 1.60696578 1.56728125 -0.00365356 -0.01083704 -0.00430190 +Au -3.27537513 0.10112745 3.07311964 0.07741331 -0.07724178 0.08189254 +Au 0.06144291 -0.06144320 3.23569036 -0.07375968 0.08807877 -0.07759064 +2 +Lattice="-1.7684136629104614 1.7684136629104614 -2.500885009765625 1.7684130668640137 -1.7684130668640137 -2.5008857250213623 -2.5008955001831055 -2.5008955001831055 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.366453170776367 pbc="T T T" +Tb 0.00000000 0.00000000 0.00000000 0.00228176 -0.00166946 -0.00195365 +Au -1.25044799 -1.25044751 -2.50088525 -0.00228175 0.00166944 0.00195366 +2 +Lattice="-1.773103952407837 1.773103952407837 -1.3574583530426025 1.773103952407837 -1.773103952407837 -1.3574583530426025 -3.391801118850708 -3.391801118850708 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.836405754089355 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 -0.00413019 -0.00587066 -0.00219860 +Au -1.69590068 -1.69590068 -1.35745835 0.00413019 0.00587066 0.00219864 +3 +Lattice="1.7529476881027222 -1.7529476881027222 1.7529476881027222 3.246156930923462 3.246156930923462 -0.0 -3.246156930923462 0.0 3.246156930923462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.45966625213623 pbc="T T T" +Mg 0.17354541 -0.17354541 3.41970181 -0.04186524 0.03799245 -0.04699798 +Mg 1.57940280 1.66675425 1.57940209 0.04411200 -0.04092877 0.04157108 +Au 0.00000021 -0.00000021 -0.00000041 -0.00224675 0.00293630 0.00542688 +3 +Lattice="-1.4917176961898804 1.4917176961898804 -2.1191229820251465 1.4917172193527222 -1.4917172193527222 -2.119123697280884 -3.750620126724243 -3.7506206035614014 2.1191234588623047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.942071914672852 pbc="T T T" +Zn 1.49171722 -1.49171722 -2.11912322 0.00399471 0.00042815 0.00093992 +Au -2.58659983 -2.58659983 0.00000060 0.07233056 0.07406715 0.00060349 +Au -1.16402090 -1.16402042 -2.11912274 -0.07632529 -0.07449533 -0.00154341 +2 +Lattice="3.2545833587646484 0.0 -0.0 0.0 3.2545833587646484 -0.0 -0.0 -0.0 3.2545833587646484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.831253528594971 pbc="T T T" +Mg 1.62729168 1.62729168 1.62729168 -0.00135172 -0.00142166 -0.00468684 +Au 0.00000000 0.00000000 0.00000000 0.00135173 0.00142167 0.00468684 +2 +Lattice="3.5706210136413574 -0.0 0.0 0.0 3.5706210136413574 -0.0 -0.0 -0.0 3.5706210136413574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.123785018920898 pbc="T T T" +Nd 1.78531051 1.78531051 1.78531051 0.00054753 -0.00201572 -0.00217535 +Au 0.00000000 0.00000000 0.00000000 -0.00054753 0.00201570 0.00217534 +3 +Lattice="3.6205101013183594 -0.0 -0.0 0.0 3.6205101013183594 -0.0 -1.8102550506591797 -1.8102550506591797 6.465970993041992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.705583572387695 pbc="T T T" +Ca 0.00000000 0.00000000 4.75878811 -0.00125156 -0.00090606 -0.01933503 +Ca 1.81025505 1.81025505 1.70718312 -0.00296109 0.00221848 0.02023154 +Au 1.81025505 -1.81025505 6.46597099 0.00421267 -0.00131241 -0.00089654 +3 +Lattice="3.462786912918091 0.0 -0.0 0.0 3.462786912918091 -0.0 -1.7313934564590454 -1.7313934564590454 4.192018985748291" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.503173828125 pbc="T T T" +Ga 1.73139346 1.73139346 1.39734042 -0.00097987 0.00146358 0.00181742 +Au 1.73139346 1.73139346 4.21099567 -0.00120240 -0.00337570 0.05059209 +Au 0.00000000 0.00000000 2.77570415 0.00218226 0.00191213 -0.05240948 +3 +Lattice="3.164182186126709 -0.0 0.0 0.0 3.164182186126709 -0.0 -1.5820910930633545 -1.5820910930633545 10.27684211730957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0763893127441406 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00127875 -0.00372973 -0.00417614 +Kr 0.00000000 0.00000000 6.92974997 0.00061045 0.00236991 0.05693170 +Kr 1.58209109 1.58209109 3.34709191 0.00066829 0.00135987 -0.05275556 +2 +Lattice="-1.7387815713882446 1.7387815713882446 -2.4590063095092773 1.7387809753417969 -1.7387809753417969 -2.4590072631835938 -2.4590096473693848 -2.4590096473693848 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.41942024230957 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 0.00564965 0.00315508 -0.01938241 +Au -1.22950518 -1.22950459 -2.45900679 -0.00564965 -0.00315506 0.01938240 +2 +Lattice="3.5478434562683105 0.0 -0.0 0.0 3.5478434562683105 -0.0 0.0 -0.0 3.5478434562683105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.464542388916016 pbc="T T T" +Y 1.77392173 1.77392173 1.77392173 -0.00089622 0.00236033 0.00065255 +Au 0.00000000 0.00000000 0.00000000 0.00089621 -0.00236035 -0.00065256 +3 +Lattice="-1.8502037525177002 1.8502037525177002 -2.6165781021118164 1.850203275680542 -1.850203275680542 -2.6165788173675537 -3.2444846630096436 -3.2444851398468018 2.6165783405303955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.394278526306152 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 -0.00232005 0.00019667 0.00613641 +Au -2.14582467 -2.14582467 0.00000000 0.09084329 0.08891378 -0.00275303 +Au -1.09866035 -1.09865975 -2.61657834 -0.08852325 -0.08911045 -0.00338339 +3 +Lattice="2.799785614013672 0.0 -0.0 0.0 2.799785614013672 -0.0 -1.399892807006836 -1.399892807006836 6.948530673980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.885943412780762 pbc="T T T" +Au 1.39989281 1.39989281 6.87040091 0.00272475 -0.00268170 0.30381945 +Au 0.00000000 0.00000000 4.71048403 -0.00627934 -0.00271931 -0.29197812 +Se 1.39989281 1.39989281 2.31617689 0.00355458 0.00540101 -0.01184129 +3 +Lattice="-1.4900168180465698 1.4900168180465698 -2.1047818660736084 1.4900163412094116 -1.4900163412094116 -2.1047825813293457 -4.322227954864502 -4.32222843170166 2.1047821044921875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.326507568359375 pbc="T T T" +Hg -2.88148475 -2.88148475 0.00000000 -0.00036972 -0.00268281 0.00218816 +Au -1.41439104 -1.41439056 -2.10478210 0.03179015 0.03285313 0.00031578 +Au -0.02635051 -0.02635051 0.00000000 -0.03142045 -0.03017032 -0.00250393 +2 +Lattice="-1.371961236000061 1.371961236000061 -1.9410487413406372 1.3719615936279297 -1.3719615936279297 -1.9410481452941895 -2.5215327739715576 -2.5215327739715576 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.789175033569336 pbc="T T T" +Co 0.00000000 0.00000000 0.00000000 0.00523581 -0.00131393 -0.00184787 +Au -1.26076627 -1.26076663 -1.94104838 -0.00523581 0.00131391 0.00184789 +3 +Lattice="2.089003324508667 -2.089003324508667 2.089003324508667 3.3353166580200195 3.3353166580200195 0.0 -3.3353166580200195 0.0 3.3353166580200195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.144432067871094 pbc="T T T" +La 1.80810714 1.52720940 1.80810666 -0.00237889 0.01856019 0.01298544 +Au 1.74083686 -1.74083686 1.74083650 0.00174041 -0.00622780 -0.00194136 +Au 0.62906402 -0.62906402 3.96438026 0.00063851 -0.01233238 -0.01104411 +1 +Lattice="1.6196575164794922 1.6196575164794922 1.6196575164794922 1.6196575164794922 -1.6196575164794922 -1.6196575164794922 -1.6196575164794922 1.6196575164794922 -1.6196575164794922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.8989951610565186 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="3.3268826007843018 0.0 0.0 0.0 3.3268826007843018 0.0 0.0 0.0 3.3268826007843018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.0010175704956055 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00717918 -0.00711984 0.00024519 +Cl 1.66344130 1.66344130 1.66344130 0.00717919 0.00711984 -0.00024518 +2 +Lattice="3.317502737045288 0.0 0.0 0.0 3.317502737045288 0.0 0.0 0.0 3.317502737045288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.493785381317139 pbc="T T T" +Cd 1.65875137 1.65875137 1.65875137 0.00199149 -0.00126486 0.00105307 +Au 0.00000000 0.00000000 0.00000000 -0.00199149 0.00126486 -0.00105307 +3 +Lattice="3.245447874069214 0.0 -0.0 0.0 3.245447874069214 0.0 -1.622723937034607 -1.622723937034607 6.278832912445068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.002695083618164 pbc="T T T" +In 0.00000000 0.00000000 4.40197659 0.00089247 -0.00085055 0.06510212 +In 1.62272406 1.62272406 1.87685621 -0.00143824 -0.00165300 -0.06707152 +Au 0.00000000 0.00000000 0.00000000 0.00054578 0.00250355 0.00196939 +2 +Lattice="-1.4227426052093506 1.4227426052093506 -2.012091875076294 1.4227430820465088 -1.4227430820465088 -2.0120911598205566 -2.95613694190979 -2.95613694190979 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.484053611755371 pbc="T T T" +Nb 0.00000000 0.00000000 0.00000000 0.01065647 0.00868386 0.00302009 +Au -1.47806823 -1.47806871 -2.01209164 -0.01065647 -0.00868386 -0.00302006 +2 +Lattice="-1.7888498306274414 1.7888498306274414 -2.529815912246704 1.7888493537902832 -1.7888493537902832 -2.5298166275024414 -2.5298149585723877 -2.5298149585723877 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.059394836425781 pbc="T T T" +Bi -1.26490736 -1.26490688 -2.52981567 0.00611468 -0.00639682 -0.00065609 +Au 0.00000036 0.00000036 0.00000072 -0.00611468 0.00639682 0.00065609 +2 +Lattice="3.5202019214630127 0.0 0.0 0.0 3.5202019214630127 -0.0 0.0 -0.0 3.5202019214630127" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.911109447479248 pbc="T T T" +Er 1.76010096 1.76010096 1.76010096 0.00250654 -0.00225172 -0.00084295 +Au 0.00000000 0.00000000 0.00000000 -0.00250653 0.00225172 0.00084294 +3 +Lattice="1.5348697900772095 -1.5348697900772095 1.5348697900772095 3.1397902965545654 3.1397902965545654 -0.0 -3.1397902965545654 -0.0 3.1397902965545654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.41247844696045 pbc="T T T" +Mn 1.55822039 1.58157051 1.55822039 -0.01328980 -0.00396850 -0.00384985 +Au -0.02084806 0.02084861 -0.02084806 0.09275587 -0.09300943 0.09696531 +Au -0.00250147 0.00250202 3.13728881 -0.07946610 0.09697798 -0.09311555 +3 +Lattice="1.5868760347366333 -1.5868760347366333 1.5868760347366333 3.3909828662872314 3.3909828662872314 -0.0 -3.3909828662872314 -0.0 3.3909828662872314" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.421550750732422 pbc="T T T" +As 1.65928638 1.73169589 1.65928638 0.01101108 0.00677906 -0.00371925 +Au 0.52895880 2.86202335 3.91994166 -0.00340566 -0.00204313 0.00168815 +Au -0.60136884 0.60136825 2.78961396 -0.00760543 -0.00473593 0.00203109 +2 +Lattice="-1.3872536420822144 1.3872536420822144 -1.9618735313415527 1.3872541189193726 -1.3872541189193726 -1.961872935295105 -2.779468297958374 -2.779468297958374 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.656373977661133 pbc="T T T" +Rh -4.16672087 -1.39221358 -1.96187294 -0.00123334 -0.00591609 -0.00512121 +Au -1.38973284 -1.38973331 -1.96187270 0.00123334 0.00591607 0.00512117 +3 +Lattice="1.80565345287323 -1.80565345287323 1.80565345287323 4.408823013305664 4.408823013305664 -0.0 -4.408823013305664 -0.0 4.408823013305664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0544281005859375 pbc="T T T" +Au 0.00000000 4.40882349 4.40882349 0.00736351 0.00073172 -0.00447233 +Kr -0.11830592 0.11830627 4.29051733 -0.00244466 -0.00362667 0.00381047 +Kr 1.92395937 2.48486376 1.92395973 -0.00491884 0.00289491 0.00066185 +3 +Lattice="3.28767728805542 -3.28767728805542 3.28767728805542 2.6966240406036377 2.6966240406036377 -0.0 -2.6966240406036377 0.0 2.6966240406036377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.387828826904297 pbc="T T T" +Sn 1.40494525 -1.40494525 4.10157061 0.06142221 -0.05817238 0.05446948 +Sn 1.88273120 0.81389278 1.88273239 -0.05731170 0.05524359 -0.05867598 +Au -0.00000041 0.00000041 0.00000082 -0.00411052 0.00292879 0.00420648 +3 +Lattice="3.8224639892578125 -0.0 0.0 0.0 3.8224639892578125 -0.0 -1.9112319946289062 -1.9112319946289062 4.600022792816162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.20169448852539 pbc="T T T" +Dy 0.00000000 0.00000000 3.21786427 0.00995740 -0.00746097 -0.01760868 +Dy 1.91123199 1.91123199 1.38215828 -0.00114982 -0.00491657 0.00384861 +Au 0.00000000 0.00000000 0.00000000 -0.00880758 0.01237753 0.01376005 +3 +Lattice="1.5143078565597534 -1.5143078565597534 1.5143078565597534 2.9453036785125732 2.9453036785125732 -0.0 -2.9453036785125732 -0.0 2.9453036785125732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.96270751953125 pbc="T T T" +Cr -0.22354653 0.22354653 2.72175646 0.00888052 -0.00156033 0.00292615 +Cr 1.73785472 1.20744884 1.73785424 -0.00027371 -0.00831899 -0.00329986 +Au 0.00000017 -0.00000017 -0.00000035 -0.00860682 0.00987932 0.00037372 +2 +Lattice="3.5780110359191895 0.0 0.0 0.0 3.5780110359191895 0.0 0.0 0.0 3.5780110359191895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.062318801879883 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00412547 -0.00341300 0.00177670 +Au 1.78900552 1.78900552 1.78900552 -0.00412547 0.00341300 -0.00177670 +3 +Lattice="-1.5731465816497803 1.5731465816497803 -2.2281787395477295 1.573146104812622 -1.573146104812622 -2.228179454803467 -4.3591742515563965 -4.359174728393555 2.2281789779663086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.552972793579102 pbc="T T T" +Te 0.00000000 0.00000000 0.00000000 0.00879894 0.00670268 -0.00424958 +Au -2.80790281 -2.80790281 0.00000000 -0.07572197 -0.06977607 0.00443854 +Au -1.55127192 -1.55127144 -2.22817898 0.06692302 0.06307339 -0.00018902 +3 +Lattice="2.586582899093628 -2.586582899093628 2.586582899093628 3.2346391677856445 3.2346391677856445 -0.0 -3.2346391677856445 -0.0 3.2346391677856445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.611766815185547 pbc="T T T" +Pb 0.16701728 -0.16701728 0.16701728 -0.04040036 0.03702455 -0.04269356 +Pb 0.47915947 -0.47915947 3.71379876 0.03854635 -0.03890157 0.03387502 +Au 1.94040799 1.29423130 1.94040799 0.00185401 0.00187702 0.00881854 +3 +Lattice="1.5769175291061401 -1.5769175291061401 1.5769175291061401 2.811662435531616 2.811662435531616 0.0 -2.811662435531616 0.0 2.811662435531616" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.9468994140625 pbc="T T T" +Fe -0.14788996 0.14788996 2.66377234 -0.00291494 0.01031661 -0.00393771 +Fe 1.72480750 1.08685493 1.72480750 0.00295869 -0.00596129 0.00142105 +Au 0.00000000 0.00000000 0.00000000 -0.00004371 -0.00435528 0.00251666 +3 +Lattice="3.5041184425354004 0.0 -0.0 0.0 3.5041184425354004 -0.0 -1.7520592212677002 -1.7520592212677002 4.344610214233398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.133907318115234 pbc="T T T" +Sc 1.75205922 1.75205922 1.44820356 0.00031196 0.00390009 0.00496631 +Au 0.00000000 0.00000000 0.02701759 -0.00070162 -0.00159473 -0.05593432 +Au 0.00000000 0.00000000 2.86938953 0.00038966 -0.00230536 0.05096799 +3 +Lattice="-1.391880989074707 1.391880989074707 -1.9684062004089355 1.3918805122375488 -1.3918805122375488 -1.9684067964553833 -4.187186241149902 -4.1871867179870605 1.9684065580368042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.903044700622559 pbc="T T T" +Pd -1.37093735 -1.37093687 -1.96840596 -0.02704856 -0.02511065 -0.00034129 +Pd -0.02479258 -0.02479258 0.00000056 0.02365068 0.02309782 -0.00014542 +Au -2.79145789 -2.79145789 0.00000056 0.00339790 0.00201282 0.00048672 +3 +Lattice="1.792266607284546 -1.792266607284546 1.792266607284546 3.3523778915405273 3.3523778915405273 -0.0 -3.3523778915405273 -0.0 3.3523778915405273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.522218704223633 pbc="T T T" +Sm 1.71488154 1.63749552 1.71488154 0.00639570 0.01281525 0.00406788 +Au 1.49355567 -1.49355638 1.49355567 -0.00154929 -0.00330221 -0.00133118 +Au 0.37609622 -0.37609696 3.72847414 -0.00484640 -0.00951303 -0.00273669 +2 +Lattice="3.8635053634643555 0.0 -0.0 0.0 3.8635053634643555 0.0 -0.0 0.0 3.8635053634643555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.204537391662598 pbc="T T T" +K 1.93175268 1.93175268 1.93175268 -0.00015405 -0.00173311 -0.00191218 +Au 0.00000000 0.00000000 0.00000000 0.00015406 0.00173310 0.00191218 +3 +Lattice="2.7887446880340576 -0.0 0.0 0.0 2.7887446880340576 0.0 -1.3943723440170288 -1.3943723440170288 5.8163909912109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.479412078857422 pbc="T T T" +Tc 0.00000000 0.00000000 3.71350336 -0.00055645 -0.00552285 0.07740240 +Tc 1.39437234 1.39437234 2.10288763 -0.00666183 0.00601135 -0.08778044 +Au 0.00000000 0.00000000 0.00000000 0.00721827 -0.00048849 0.01037802 +2 +Lattice="-1.8532265424728394 1.8532265424728394 -1.5126646757125854 1.8532265424728394 -1.8532265424728394 -1.5126646757125854 -5.004558563232422 -5.004558563232422 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.919351577758789 pbc="T T T" +Au -2.50228000 -2.50228000 -1.51266468 -0.00380244 -0.00073933 -0.00178326 +Kr -5.00455952 -5.00455952 0.00000000 0.00380245 0.00073931 0.00178313 +3 +Lattice="-1.4270894527435303 1.4270894527435303 -2.010748863220215 1.427088975906372 -1.427088975906372 -2.010749578475952 -4.387397289276123 -4.387397766113281 2.010749340057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.168066024780273 pbc="T T T" +Ag 0.00000000 0.00000000 0.00000000 -0.00015425 -0.00159875 0.00122073 +Au -2.93499708 -2.93499708 0.00000000 0.02893257 0.02872083 -0.00006286 +Au -1.45240068 -1.45240021 -2.01074934 -0.02877831 -0.02712209 -0.00115787 +3 +Lattice="3.007441997528076 -3.007441997528076 3.007441997528076 2.7743468284606934 2.7743468284606934 0.0 -2.7743468284606934 0.0 2.7743468284606934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.628660202026367 pbc="T T T" +Au 5.71307278 -0.16437811 2.93872547 -0.20276408 0.19792846 -0.20513953 +Au 1.14889657 -1.14889550 3.92324305 0.19515000 -0.20450622 0.20431535 +I 1.92726386 0.84708416 1.92726326 0.00761408 0.00657778 0.00082418 +3 +Lattice="-1.515769600868225 1.515769600868225 -2.145465612411499 1.515769600868225 -1.515769600868225 -2.145465612411499 -4.007218837738037 -4.007218837738037 2.145465612411499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.718371391296387 pbc="T T T" +Ga -1.38587546 -1.38587546 -2.14546442 0.02084821 0.02217060 -0.00146902 +Ga -3.95708370 -3.95708370 -2.14546442 -0.02004719 -0.02080067 0.00025526 +Au -2.67147970 -2.67147970 0.00000132 -0.00080100 -0.00136992 0.00121376 +3 +Lattice="2.611950397491455 -0.0 -0.0 -0.0 2.611950397491455 -0.0 -1.3059751987457275 -1.3059751987457275 11.28141975402832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.209573745727539 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00192067 -0.00064235 -0.03271009 +He 0.00000000 0.00000000 7.30895901 0.00037433 0.00047418 0.01709722 +He 1.30597520 1.30597520 3.97246051 0.00154634 0.00016818 0.01561290 +3 +Lattice="1.9526395797729492 -1.9526395797729492 1.9526395797729492 3.0190775394439697 3.0190775394439697 -0.0 -3.0190775394439697 -0.0 3.0190775394439697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.401323318481445 pbc="T T T" +Al 0.48603711 -0.48603711 3.50511599 -0.07571429 0.07066823 -0.07878208 +Al 1.46660161 1.55247605 1.46660292 0.07092183 -0.07040572 0.07862322 +Au -0.00000045 0.00000045 0.00000091 0.00479244 -0.00026250 0.00015886 +2 +Lattice="3.3480780124664307 -0.0 0.0 -0.0 3.3480780124664307 -0.0 -0.0 -0.0 3.3480780124664307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.398665904998779 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00123062 0.00214615 0.00428450 +Au 1.67403901 1.67403901 1.67403901 -0.00123062 -0.00214614 -0.00428450 +3 +Lattice="2.8993842601776123 -0.0 -0.0 -0.0 2.8993842601776123 -0.0 -1.4496921300888062 -1.4496921300888062 5.570943355560303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.581154823303223 pbc="T T T" +Si 0.00000000 0.00000000 3.68917346 -0.00058944 -0.00286253 0.08461982 +Si 1.44969213 1.44969213 1.88177013 -0.00425530 -0.00093618 -0.07785809 +Au 0.00000000 0.00000000 0.00000000 0.00484474 0.00379872 -0.00676161 +3 +Lattice="2.619133949279785 -0.0 -0.0 -0.0 2.619133949279785 -0.0 -1.3095669746398926 -1.3095669746398926 5.4159111976623535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.462589263916016 pbc="T T T" +Fe 0.00000000 0.00000000 3.39212656 0.00132089 -0.00278975 -0.01441802 +Fe 1.30956697 1.30956697 2.02378488 -0.00524066 0.00121914 0.01313430 +Au 0.00000000 0.00000000 0.00000000 0.00391966 0.00157058 0.00128373 +2 +Lattice="-1.9318159818649292 1.9318159818649292 -2.731999397277832 1.9318153858184814 -1.9318153858184814 -2.7320003509521484 -2.7319998741149902 -2.7319998741149902 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.202656269073486 pbc="T T T" +K 0.00000000 0.00000000 0.00000000 0.00323198 -0.00413099 0.00277431 +Au -1.36600029 -1.36599970 -2.73199987 -0.00323198 0.00413098 -0.00277430 +2 +Lattice="2.879589796066284 0.0 -0.0 0.0 2.879589796066284 -0.0 -0.0 -0.0 2.879589796066284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.539722442626953 pbc="T T T" +B 1.43979490 1.43979490 1.43979490 -0.01521296 -0.00476015 0.00195542 +Au 0.00000000 0.00000000 0.00000000 0.01521298 0.00476012 -0.00195548 +3 +Lattice="3.6781704425811768 0.0 -0.0 0.0 3.6781704425811768 -0.0 -1.8390852212905884 -1.8390852212905884 4.547675609588623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.195340156555176 pbc="T T T" +Gd 1.83908522 1.83908522 1.51589179 -0.00051422 0.00958343 -0.00163033 +Au 0.00000000 0.00000000 -0.01764230 0.00316824 -0.00420201 -0.05932868 +Au 0.00000000 0.00000000 3.04942584 -0.00265400 -0.00538142 0.06095901 +3 +Lattice="-1.412419319152832 1.412419319152832 -1.9961915016174316 1.412419319152832 -1.412419319152832 -1.9961915016174316 -4.111898899078369 -4.111898899078369 1.9961915016174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.71933364868164 pbc="T T T" +Re -1.26670718 -1.26670718 -1.99618995 -0.56064713 -0.57919198 -0.01601422 +Re -0.10392437 -0.10392437 0.00000151 0.55859005 0.56719762 0.00499287 +Au -2.74126506 -2.74126506 0.00000151 0.00205703 0.01199441 0.01102135 +3 +Lattice="3.3408687114715576 -0.0 -0.0 0.0 3.3408687114715576 -0.0 -1.6704343557357788 -1.6704343557357788 5.113042831420898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.209321975708008 pbc="T T T" +Pm 0.00000000 0.00000000 3.09897399 0.00874875 0.01194159 0.67062962 +Pm 1.67043436 1.67043436 2.01406860 -0.00702114 0.00066283 -0.65315568 +Au 0.00000000 0.00000000 0.00000000 -0.00172763 -0.01260442 -0.01747393 +2 +Lattice="-1.4241300821304321 1.4241300821304321 -2.0140247344970703 1.4241305589675903 -1.4241305589675903 -2.014024019241333 -2.9112651348114014 -2.9112651348114014 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.2247314453125 pbc="T T T" +Ag -1.42413008 1.42413008 -2.01402402 -0.00323477 -0.00424123 0.00157878 +Au -1.45563233 -1.45563269 -2.01402378 0.00323477 0.00424122 -0.00157880 +2 +Lattice="3.2895896434783936 0.0 0.0 0.0 3.2895896434783936 0.0 0.0 0.0 3.2895896434783936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.45981216430664 pbc="T T T" +Ge 1.64479482 1.64479482 1.64479482 0.00406487 0.00234146 -0.00006147 +Au 0.00000000 0.00000000 0.00000000 -0.00406487 -0.00234146 0.00006147 +3 +Lattice="3.509993553161621 0.0 -0.0 -0.0 3.509993553161621 0.0 -1.7549967765808105 -1.7549967765808105 5.474954605102539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.231518745422363 pbc="T T T" +Au 1.75499678 1.75499678 5.18580055 -0.00343490 -0.00360772 -0.01019749 +Au 0.00000000 0.00000000 3.93912292 -0.00374635 -0.00170408 0.00895718 +I 1.75499678 1.75499678 1.82498443 0.00718127 0.00531180 0.00124030 +3 +Lattice="3.6453189849853516 -0.0 0.0 0.0 3.6453189849853516 0.0 -1.8226594924926758 -1.8226594924926758 4.493191242218018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.676278114318848 pbc="T T T" +Yb 1.82265949 1.82265949 1.49772978 -0.01922267 0.01256928 0.00010983 +Au 0.00000000 0.00000000 -0.00573466 0.00316365 -0.00888972 0.03109885 +Au 0.00000000 0.00000000 3.00119424 0.01605901 -0.00367957 -0.03120868 +3 +Lattice="4.82974100112915 -4.82974100112915 4.82974100112915 3.3839304447174072 3.3839304447174072 0.0 -3.3839304447174072 0.0 3.3839304447174072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.23379373550415 pbc="T T T" +Rb 2.57719374 -2.57719374 5.96112204 0.23038499 -0.22178778 0.21628077 +Rb 2.25254869 1.13138187 2.25254607 -0.22244428 0.23161680 -0.22102812 +Au 0.00000084 -0.00000084 -0.00000168 -0.00794071 -0.00982903 0.00474735 +3 +Lattice="3.689352035522461 -0.0 -0.0 -0.0 3.689352035522461 -0.0 -1.8446760177612305 -1.8446760177612305 4.567283630371094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.500394821166992 pbc="T T T" +Sm 1.84467614 1.84467614 1.52242744 0.00124259 0.00831701 0.00082516 +Au 1.84467614 1.84467614 4.54783297 0.00038187 -0.00503791 -0.01240548 +Au 0.00000000 0.00000000 3.06430531 -0.00162446 -0.00327908 0.01158033 +3 +Lattice="-1.7520498037338257 1.7520498037338257 -2.477774143218994 1.752049207687378 -1.752049207687378 -2.4777748584747314 -3.0720999240875244 -3.0721004009246826 2.4777743816375732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.132216453552246 pbc="T T T" +Sc -3.07210159 -3.07210207 2.47777367 0.00286937 0.00705403 0.00212969 +Au -2.06713772 -2.06713772 -0.00000070 0.03888510 0.03776958 0.00134779 +Au -1.00496602 -1.00496554 -2.47777510 -0.04175447 -0.04482360 -0.00347748 +3 +Lattice="1.5946403741836548 -1.5946403741836548 1.5946403741836548 3.1838905811309814 3.1838905811309814 0.0 -3.1838905811309814 0.0 3.1838905811309814" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.394137382507324 pbc="T T T" +Pd 1.59284353 1.59104598 1.59284353 -0.00129772 -0.00234739 0.00159366 +Au 4.77126837 1.59651172 1.58737779 0.00226219 -0.00172635 0.00406468 +Au 0.00905903 -0.00906013 3.19294953 -0.00096447 0.00407373 -0.00565834 +3 +Lattice="3.225050926208496 -0.0 0.0 -0.0 3.225050926208496 0.0 -1.612525463104248 -1.612525463104248 6.744848251342773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.417098999023438 pbc="T T T" +Sb 0.00000000 0.00000000 4.75725508 -0.00332543 0.00217681 0.04508948 +Sb 1.61252546 1.61252546 1.98759282 -0.00086046 0.00269460 -0.03584558 +Au 0.00000000 0.00000000 0.00000000 0.00418589 -0.00487140 -0.00924387 +2 +Lattice="3.491966724395752 -0.0 0.0 -0.0 3.491966724395752 0.0 -0.0 0.0 3.491966724395752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.051633834838867 pbc="T T T" +Sb 1.74598336 1.74598336 1.74598336 0.00193831 0.00447570 0.00419038 +Au 0.00000000 0.00000000 0.00000000 -0.00193832 -0.00447569 -0.00419039 +3 +Lattice="1.544776201248169 -1.544776201248169 1.544776201248169 3.2180137634277344 3.2180137634277344 -0.0 -3.2180137634277344 -0.0 3.2180137634277344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.513952255249023 pbc="T T T" +Ti -0.11717913 0.11717913 3.10083365 0.35322475 -0.35610130 0.35274822 +Ti 1.66195607 1.55605769 1.66195500 -0.35153991 0.35916874 -0.34464729 +Au 0.00000037 -0.00000037 -0.00000075 -0.00168490 -0.00306731 -0.00810099 +2 +Lattice="-1.4388601779937744 1.4388601779937744 -2.0348093509674072 1.4388606548309326 -1.4388606548309326 -2.034808874130249 -2.895388603210449 -2.895388603210449 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.282976150512695 pbc="T T T" +Ta 0.00000000 0.00000000 0.00000000 0.00093793 0.00590390 0.00130190 +Au -1.44769406 -1.44769454 -2.03480911 -0.00093793 -0.00590391 -0.00130190 +3 +Lattice="-2.0766756534576416 2.0766756534576416 -2.9370968341827393 2.0766751766204834 -2.0766751766204834 -2.9370977878570557 -5.838226795196533 -5.83822774887085 2.9370973110198975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.205423355102539 pbc="T T T" +Rb -2.53388429 -2.53388357 -2.93709636 -0.06948075 -0.06913313 -0.00264259 +Rb -5.25041914 -5.25041866 -2.93709636 0.07192261 0.07484253 0.00356311 +Au -3.89215136 -3.89215136 0.00000083 -0.00244184 -0.00570940 -0.00092052 +3 +Lattice="1.597625494003296 -1.597625494003296 1.597625494003296 3.194737434387207 3.194737434387207 -0.0 -3.194737434387207 -0.0 3.194737434387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.459066390991211 pbc="T T T" +Pt 1.59745479 1.59728324 1.59745479 -0.00179774 -0.00136262 -0.00346099 +Au 1.58811808 -1.58811760 1.58811808 -0.02728352 0.02893656 -0.02325820 +Au 0.00967955 -0.00967899 3.20441699 0.02908123 -0.02757393 0.02671918 +2 +Lattice="3.1252076625823975 0.0 0.0 0.0 3.1252076625823975 0.0 0.0 0.0 3.1252076625823975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.478861808776855 pbc="T T T" +Rh 1.56260383 1.56260383 1.56260383 0.00733285 -0.01153062 -0.00361780 +Au 0.00000000 0.00000000 0.00000000 -0.00733288 0.01153064 0.00361782 +3 +Lattice="1.6450119018554688 -1.6450119018554688 1.6450119018554688 3.0383148193359375 3.0383148193359375 0.0 -3.0383148193359375 -0.0 3.0383148193359375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.69545555114746 pbc="T T T" +Tc -0.19026546 0.19026546 2.84805012 0.00282834 0.00961006 0.00211348 +Tc 1.83527768 1.20303702 1.83527863 -0.01245238 0.00425331 -0.00766929 +Au 0.00000019 -0.00000019 0.00000105 0.00962406 -0.01386338 0.00555579 +2 +Lattice="3.0227222442626953 -0.0 -0.0 0.0 3.0227222442626953 0.0 0.0 0.0 3.0227222442626953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.037182807922363 pbc="T T T" +Mn 1.51136112 1.51136112 1.51136112 0.01058420 -0.00010525 0.00128216 +Au 0.00000000 0.00000000 0.00000000 -0.01058422 0.00010524 -0.00128217 +2 +Lattice="-1.7537950277328491 1.7537950277328491 -1.4247534275054932 1.7537950277328491 -1.7537950277328491 -1.4247534275054932 -3.5537960529327393 -3.5537960529327393 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.50217342376709 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 0.00603158 0.00513780 0.00056407 +Au -1.77689803 -1.77689803 -1.42475343 -0.00603158 -0.00513781 -0.00056408 +2 +Lattice="3.227968454360962 -0.0 0.0 -0.0 3.227968454360962 0.0 0.0 0.0 3.227968454360962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.091571807861328 pbc="T T T" +Ag 1.61398423 1.61398423 1.61398423 -0.00021466 -0.00067690 0.00192780 +Au 0.00000000 0.00000000 0.00000000 0.00021465 0.00067690 -0.00192780 +3 +Lattice="2.9014546871185303 -0.0 0.0 -0.0 2.9014546871185303 0.0 -1.4507273435592651 -1.4507273435592651 4.973557949066162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.322640419006348 pbc="T T T" +Be 1.45072734 1.45072734 1.65785241 0.00340918 -0.00621010 0.00793350 +Au 0.00000000 0.00000000 0.24066947 -0.00225419 0.00255363 -0.05443752 +Au 0.00000000 0.00000000 3.07503533 -0.00115500 0.00365648 0.04650405 +3 +Lattice="-1.421948790550232 1.421948790550232 -2.0110666751861572 1.4219483137130737 -1.4219483137130737 -2.0110673904418945 -4.299038410186768 -4.299038887023926 2.0110669136047363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.644888877868652 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 0.00465630 0.00629262 -0.00218351 +Au -2.91815424 -2.91815424 0.00000000 -0.08053549 -0.07979979 0.00113907 +Au -1.38088441 -1.38088393 -2.01106691 0.07587919 0.07350720 0.00104444 +3 +Lattice="-1.6371397972106934 1.6371397972106934 -2.3120055198669434 1.6371393203735352 -1.6371393203735352 -2.3120062351226807 -4.5373430252075195 -4.537343502044678 2.3120059967041016" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.322408676147461 pbc="T T T" +Sn -1.70187557 -1.70187509 -2.31200528 0.01331975 0.01049764 -0.00054108 +Sn -4.34791565 -4.34791517 -2.31200528 -0.01388617 -0.01540225 -0.00134513 +Au -3.02489519 -3.02489519 0.00000065 0.00056641 0.00490464 0.00188621 +3 +Lattice="-1.7305166721343994 1.7305166721343994 -2.4438672065734863 1.7305161952972412 -1.7305161952972412 -2.4438679218292236 -4.347581386566162 -4.34758186340332 2.4438676834106445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.893123626708984 pbc="T T T" +Tl -3.06853652 -3.06853652 0.00000000 -0.02168132 -0.02215705 -0.00006214 +Tl -1.27904296 -1.27904236 -2.44386768 0.02538519 0.02502056 -0.00012393 +Au -4.34758043 -4.34758091 2.44386768 -0.00370389 -0.00286350 0.00018606 +3 +Lattice="-1.8962395191192627 1.8962395191192627 -2.683234691619873 1.896238923072815 -1.896238923072815 -2.6832354068756104 -3.7443687915802 -3.7443692684173584 2.683234930038452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.444025039672852 pbc="T T T" +Ba -1.89623952 1.89623952 -2.68323398 -0.00721477 -0.00014371 0.00045626 +Au -2.29007506 -2.29007506 0.00000076 -0.10578495 -0.10720049 0.00104213 +Au -1.45429420 -1.45429361 -2.68323421 0.11299973 0.10734420 -0.00149841 +3 +Lattice="3.2762861251831055 -0.0 0.0 -0.0 3.2762861251831055 0.0 -1.6381430625915527 -1.6381430625915527 4.4912261962890625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.20742416381836 pbc="T T T" +Mo 0.00000000 0.00000000 2.85954857 0.00384188 0.00671407 -0.32289562 +Mo 1.63814306 1.63814306 1.63167751 0.00745001 -0.00132170 0.31775531 +Au 1.63814306 -1.63814306 4.49122620 -0.01129193 -0.00539242 0.00514022 +3 +Lattice="2.9702882766723633 0.0 -0.0 0.0 2.9702882766723633 -0.0 -1.4851441383361816 -1.4851441383361816 4.519068241119385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.683135986328125 pbc="T T T" +Cr 0.00000000 0.00000000 2.76951575 -0.00987139 -0.00539720 -0.25965691 +Cr 1.48514414 1.48514414 1.74955237 0.00913482 -0.00175761 0.27103347 +Au 0.00000000 0.00000000 0.00000000 0.00073656 0.00715470 -0.01137657 +3 +Lattice="3.120845317840576 -0.0 -0.0 -0.0 3.120845317840576 -0.0 -1.560422658920288 -1.560422658920288 4.436794757843018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.42364501953125 pbc="T T T" +V 0.00000000 0.00000000 2.79673624 -0.00549963 -0.00394361 0.28280979 +V 1.56042266 1.56042266 1.64005864 0.00458078 0.00824626 -0.27305171 +Au 0.00000000 0.00000000 0.00000000 0.00091886 -0.00430266 -0.00975802 +3 +Lattice="1.9454386234283447 -1.9454386234283447 1.9454386234283447 3.331512451171875 3.331512451171875 -0.0 -3.331512451171875 -0.0 3.331512451171875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.55398941040039 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00633452 0.00572221 0.00452878 +Au -0.13778573 0.13778573 3.19372678 -0.00863815 -0.00221712 0.00215146 +Au 2.08322430 1.24828815 2.08322430 0.00230363 -0.00350509 -0.00668024 +3 +Lattice="3.14894700050354 0.0 -0.0 0.0 3.14894700050354 -0.0 -1.57447350025177 -1.57447350025177 6.163589954376221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.55704116821289 pbc="T T T" +Te 1.57447350 1.57447350 2.05452943 0.00575960 0.00571837 -0.00818792 +Au 1.57447350 1.57447350 6.02479601 -0.00348273 -0.00393005 0.10995691 +Au 0.00000000 0.00000000 4.24785280 -0.00227684 -0.00178830 -0.10176899 +3 +Lattice="3.3234519958496094 -0.0 -0.0 0.0 3.3234519958496094 -0.0 -1.6617259979248047 -1.6617259979248047 4.371518611907959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.884597778320312 pbc="T T T" +Al 1.66172600 1.66172600 1.45717287 -0.00119402 -0.00753068 -0.00061524 +Au 0.00000000 0.00000000 0.08691674 -0.00188277 0.00322211 -0.00307932 +Au 0.00000000 0.00000000 2.82742906 0.00307680 0.00430858 0.00369458 +3 +Lattice="3.0155038833618164 0.0 -0.0 -0.0 3.0155038833618164 -0.0 -1.5077519416809082 -1.5077519416809082 6.544049263000488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.973280429840088 pbc="T T T" +Hg 0.00000000 0.00000000 0.08606203 -0.00080467 0.00020951 0.09540939 +Hg 0.00000000 0.00000000 4.27663755 0.00120343 -0.00197619 -0.09469059 +Au 1.50775194 1.50775194 2.18134999 -0.00039876 0.00176671 -0.00071880 +2 +Lattice="3.213449716567993 -0.0 -0.0 -0.0 3.213449716567993 0.0 -0.0 0.0 3.213449716567993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.177112579345703 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00664954 -0.00380357 0.00168911 +S 1.60672486 1.60672486 1.60672486 0.00664954 0.00380361 -0.00168911 +3 +Lattice="-1.4933289289474487 1.4933289289474487 -2.1140642166137695 1.4933284521102905 -1.4933284521102905 -2.114064931869507 -3.9319348335266113 -3.9319353103637695 2.1140644550323486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.99917221069336 pbc="T T T" +Ti -1.29933703 -1.29933655 -2.11406398 -0.03041843 -0.03142131 0.00399635 +Ti -0.01130830 -0.01130830 0.00000060 0.03659742 0.04002969 -0.00796894 +Au -2.62129021 -2.62129021 0.00000060 -0.00617900 -0.00860839 0.00397260 +3 +Lattice="-1.8600190877914429 1.8600190877914429 -2.631023406982422 1.8600184917449951 -1.8600184917449951 -2.6310243606567383 -3.4447240829467773 -3.4447247982025146 2.63102388381958" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.848125457763672 pbc="T T T" +Ce -1.08485293 -1.08485234 -2.63102317 -0.30205774 -0.29388413 0.00804163 +Ce -0.06338814 -0.06338814 0.00000074 0.29718235 0.29586279 -0.00003254 +Au -2.29648256 -2.29648256 0.00000074 0.00487540 -0.00197867 -0.00800906 +3 +Lattice="-1.726657509803772 1.726657509803772 -2.4419991970062256 1.7266569137573242 -1.7266569137573242 -2.441999912261963 -4.243965148925781 -4.2439656257629395 2.4419994354248047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.148112297058105 pbc="T T T" +Lu -1.60714388 -1.60714328 -2.44199872 0.13552403 0.12899268 -0.01152446 +Lu -4.05147696 -4.05147648 -2.44199872 -0.12347093 -0.13395318 -0.01742267 +Au -2.82931018 -2.82931018 0.00000069 -0.01205311 0.00496049 0.02894716 +3 +Lattice="4.332637786865234 0.0 -0.0 -0.0 4.332637786865234 -0.0 -2.166318893432617 -2.166318893432617 8.642129898071289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.380582332611084 pbc="T T T" +Cs 0.00000000 0.00000000 6.68105459 0.00231258 -0.00018056 0.11814441 +Cs 2.16631889 2.16631889 1.96107531 -0.00035846 -0.00353977 -0.12099037 +Au 2.16631889 2.16631889 8.64212990 -0.00195413 0.00372033 0.00284597 +3 +Lattice="1.8537540435791016 -1.8537540435791016 1.8537540435791016 3.272172212600708 3.272172212600708 0.0 -3.272172212600708 -0.0 3.272172212600708" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.775064468383789 pbc="T T T" +Lu 1.70864213 1.56352973 1.70864213 0.00537196 0.01189333 -0.00123655 +Au 1.54479539 1.72737646 4.81696749 -0.00825195 -0.00924129 0.00395521 +Au 0.45407078 -0.45407110 3.72624302 0.00287995 -0.00265203 -0.00271867 +2 +Lattice="3.117017984390259 -0.0 0.0 -0.0 3.117017984390259 0.0 0.0 0.0 3.117017984390259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.24528694152832 pbc="T T T" +Ru 1.55850899 1.55850899 1.55850899 0.01133660 -0.00483029 0.01081278 +Au 0.00000000 0.00000000 0.00000000 -0.01133658 0.00483027 -0.01081283 +2 +Lattice="3.2067668437957764 0.0 0.0 -0.0 3.2067668437957764 0.0 0.0 0.0 3.2067668437957764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.093306541442871 pbc="T T T" +Si 1.60338342 1.60338342 1.60338342 -0.00130841 -0.00582264 0.00033158 +Au 0.00000000 0.00000000 0.00000000 0.00130838 0.00582264 -0.00033158 +3 +Lattice="3.276190996170044 0.0 0.0 0.0 3.276190996170044 0.0 -1.638095498085022 -1.638095498085022 4.305335521697998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.837862014770508 pbc="T T T" +Pd 0.00000000 0.00000000 2.85680199 0.00124074 0.00149161 0.03736439 +Pd 1.63809550 1.63809550 1.44853354 -0.00078600 0.00115490 -0.04133151 +Au 0.00000000 0.00000000 0.00000000 -0.00045471 -0.00264653 0.00396714 +3 +Lattice="-1.75119149684906 1.75119149684906 -2.477234363555908 1.7511909008026123 -1.7511909008026123 -2.4772353172302246 -4.499306678771973 -4.499307632446289 2.4772348403930664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.27438735961914 pbc="T T T" +Bi -3.24449968 -3.24449968 0.00000000 0.02402686 0.01876585 0.00265393 +Bi -1.25480771 -1.25480723 -2.47723484 -0.02746259 -0.02420322 -0.00212027 +Au 0.00000000 0.00000000 0.00000000 0.00343572 0.00543735 -0.00053367 +3 +Lattice="-1.5481401681900024 1.5481401681900024 -1.4806019067764282 1.5481401681900024 -1.5481401681900024 -1.4806019067764282 -4.424015045166016 -4.424015045166016 1.4806019067764282" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.47332763671875 pbc="T T T" +Cr -1.32225406 -1.32225406 -1.48060298 0.17299905 0.17500159 0.00336578 +Cr -0.15241712 -0.15241712 -0.00000106 -0.16050130 -0.16572569 -0.01189018 +Au -2.94934320 -2.94934320 -0.00000106 -0.01249784 -0.00927585 0.00852442 +3 +Lattice="3.71614933013916 -0.0 0.0 -0.0 3.71614933013916 -0.0 -1.85807466506958 -1.85807466506958 4.99467658996582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.284812927246094 pbc="T T T" +Sr 1.85807467 1.85807467 1.66489267 -0.00483906 0.00555601 0.00222347 +Au 1.85807467 1.85807467 4.79705954 -0.00088202 -0.00247421 0.10680959 +Au 0.00000000 0.00000000 3.52740264 0.00572107 -0.00308181 -0.10903309 +2 +Lattice="-1.3439205884933472 1.3439205884933472 -1.900591254234314 1.3439209461212158 -1.3439209461212158 -1.9005906581878662 -2.987947940826416 -2.987947940826416 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.981225967407227 pbc="T T T" +Tc 0.00000000 0.00000000 0.00000000 0.00962754 0.00591668 -0.00538173 +Au -1.49397373 -1.49397421 -1.90059102 -0.00962755 -0.00591668 0.00538176 +3 +Lattice="-1.8861467838287354 1.8861467838287354 -2.6671533584594727 1.8861461877822876 -1.8861461877822876 -2.66715407371521 -4.195152759552002 -4.19515323638916 2.667153835296631" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.031975746154785 pbc="T T T" +Rb -2.30900693 -6.08129978 -0.00000041 -0.00303230 -0.00193708 -0.00249607 +Au -2.22535682 -2.22535682 0.00000000 -0.16826579 -0.16810328 0.00247978 +Au -1.96979725 -1.96979678 -2.66715384 0.17129812 0.17004040 0.00001632 +3 +Lattice="2.8199362754821777 0.0 -0.0 0.0 2.8199362754821777 0.0 -1.4099681377410889 -1.4099681377410889 9.82046127319336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.132899761199951 pbc="T T T" +Ar 1.40996814 1.40996814 3.27348661 0.00054907 0.00381182 0.04920893 +Au 1.40996814 1.40996814 9.22104073 0.00015911 -0.00217120 0.04522382 +Au 0.00000000 0.00000000 7.14639378 -0.00070821 -0.00164059 -0.09443276 +2 +Lattice="3.525059461593628 -0.0 0.0 0.0 3.525059461593628 0.0 -0.0 0.0 3.525059461593628" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.73892068862915 pbc="T T T" +Te 1.76252973 1.76252973 1.76252973 0.00012002 0.00253401 0.00052788 +Au 0.00000000 0.00000000 0.00000000 -0.00012001 -0.00253399 -0.00052788 +2 +Lattice="4.1520490646362305 -0.0 0.0 -0.0 4.1520490646362305 0.0 0.0 0.0 4.1520490646362305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.135202884674072 pbc="T T T" +Cs 2.07602453 2.07602453 2.07602453 0.00102988 0.00027289 -0.00567300 +Au 0.00000000 0.00000000 0.00000000 -0.00102988 -0.00027288 0.00567300 +3 +Lattice="-1.5031366348266602 1.5031366348266602 -2.128006935119629 1.503136157989502 -1.503136157989502 -2.128007411956787 -4.150665760040283 -4.150666236877441 2.128007173538208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.431266784667969 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 0.00531802 0.00474212 -0.00016738 +Au -2.76640606 -2.76640606 0.00000000 0.08708382 0.08722875 0.00200961 +Au -1.38426018 -1.38425982 -2.12800717 -0.09240180 -0.09197085 -0.00184226 +3 +Lattice="1.5218420028686523 -1.5218420028686523 1.5218420028686523 3.2555530071258545 3.2555530071258545 -0.0 -3.2555530071258545 0.0 3.2555530071258545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.149824142456055 pbc="T T T" +Re 1.59246552 1.66308784 1.59246516 -0.01035695 -0.00605696 0.01190161 +Au 1.26820207 -1.26820183 1.26820183 0.00044082 0.00069430 -0.00226408 +Au 0.18301778 -0.18301751 3.43857074 0.00991622 0.00536251 -0.00963750 +3 +Lattice="3.4465830326080322 -3.4465813636779785 3.446582794189453 2.308454990386963 2.3084545135498047 6.739999776073091e-07 -2.3084542751312256 7.500000265281415e-08 2.3084542751312256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.384197235107422 pbc="T T T" +Au 5.74836159 -1.13144600 3.43990445 -0.09549451 0.09047209 -0.09887826 +Au 1.53492033 -1.53491330 3.84337163 0.09590527 -0.10968132 0.10761012 +Cl 1.91834939 0.39011103 1.91834652 -0.00041077 0.01920922 -0.00873189 +3 +Lattice="1.535907506942749 -1.535907506942749 1.535907506942749 3.2008934020996094 3.2008934020996094 -0.0 -3.2008934020996094 -0.0 3.2008934020996094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.407562732696533 pbc="T T T" +Au 3.30284977 3.09893513 0.10195721 -0.06292273 0.06134357 -0.04591850 +Au -0.14498378 0.14498191 3.05591035 0.05564365 -0.06844813 0.06321555 +He 1.57893300 1.62195849 1.57893384 0.00727908 0.00710456 -0.01729705 +3 +Lattice="3.6850316524505615 0.0 0.0 -0.0 3.6850316524505615 -0.0 -1.8425158262252808 -1.8425158262252808 4.559751987457275" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.559338569641113 pbc="T T T" +Eu 1.84251583 1.84251583 1.51991713 -0.00013485 0.01036796 0.00778350 +Au 1.84251583 1.84251583 4.53899336 0.00238254 -0.00640057 0.00155483 +Au 0.00000000 0.00000000 3.06059313 -0.00224770 -0.00396740 -0.00933833 +3 +Lattice="-1.5878690481185913 1.5878690481185913 -2.2516138553619385 1.5878684520721436 -1.5878684520721436 -2.251614570617676 -3.9904325008392334 -3.9904329776763916 2.2516143321990967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.7966766357421875 pbc="T T T" +Cd -1.38995016 -1.38994968 -2.25161362 -0.07784797 -0.07903139 -0.00176715 +Cd -3.93062568 -3.93062520 -2.25161362 0.07892460 0.07657316 0.00105007 +Au -2.66028762 -2.66028762 0.00000064 -0.00107662 0.00245824 0.00071709 +2 +Lattice="-1.78374445438385 1.78374445438385 -2.522594928741455 1.7837438583374023 -1.7837438583374023 -2.5225956439971924 -2.522595167160034 -2.522595167160034 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.489832401275635 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 0.00230609 -0.00546406 0.00020689 +Au -1.26129782 -1.26129735 -2.52259517 -0.00230609 0.00546407 -0.00020688 +3 +Lattice="3.677117109298706 0.0 0.0 0.0 3.677117109298706 0.0 -1.838558554649353 -1.838558554649353 4.5374226570129395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.890439987182617 pbc="T T T" +Ca 1.83855855 1.83855855 1.51247394 -0.00280494 -0.00055933 0.00063035 +Au 1.83855855 1.83855855 4.50199318 -0.00134533 0.00000929 0.04878820 +Au 0.00000000 0.00000000 3.06037736 0.00415030 0.00055004 -0.04941858 +3 +Lattice="1.5730667114257812 -1.5730667114257812 1.5730667114257812 3.0722737312316895 3.0722737312316895 0.0 -3.0722737312316895 -0.0 3.0722737312316895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.269433975219727 pbc="T T T" +Co 1.54844761 1.52382731 1.54844725 -0.00735991 -0.00310964 0.00020809 +Au 0.05860618 -0.05860509 0.05860590 0.01297362 -0.01137834 0.01600783 +Au -0.03398485 0.03398594 3.03828859 -0.00561369 0.01448797 -0.01621591 +2 +Lattice="3.4200439453125 0.0 -0.0 0.0 3.4200439453125 0.0 0.0 -0.0 3.4200439453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.092162132263184 pbc="T T T" +In 1.71002197 1.71002197 1.71002197 0.00019673 -0.00527769 0.00104454 +Au 0.00000000 0.00000000 0.00000000 -0.00019673 0.00527769 -0.00104454 +2 +Lattice="-1.556861400604248 1.556861400604248 -2.2017362117767334 1.5568618774414062 -1.5568618774414062 -2.201735496520996 -2.333343267440796 -2.333343267440796 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.549560546875 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 0.00303085 -0.01366167 0.00461881 +Au -1.16667140 -1.16667187 -2.20173573 -0.00303084 0.01366168 -0.00461883 +3 +Lattice="1.5715789794921875 -1.5715789794921875 1.5715789794921875 3.183562755584717 3.183562755584717 0.0 -3.183562755584717 -0.0 3.183562755584717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.215742111206055 pbc="T T T" +Pt -0.27747443 0.27747443 2.90608788 0.00053843 0.00032973 -0.00533747 +Pt 1.84490073 1.33866203 1.84490037 0.00236549 -0.00634260 -0.00171130 +Au -0.00207615 0.00207615 -0.00207643 -0.00290393 0.00601287 0.00704874 +2 +Lattice="-1.7739794254302979 1.7739794254302979 -2.508784294128418 1.7739789485931396 -1.7739789485931396 -2.5087850093841553 -2.508784532546997 -2.508784532546997 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.463367462158203 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 -0.00053484 0.00145930 -0.00077921 +Au -1.25439250 -1.25439203 -2.50878477 0.00053483 -0.00145929 0.00077920 +3 +Lattice="3.264044761657715 -0.0 -0.0 0.0 3.264044761657715 -0.0 -1.6320223808288574 -1.6320223808288574 4.197898864746094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.711257934570312 pbc="T T T" +Mn 1.63202238 1.63202238 1.39929998 0.00251278 -0.01097788 0.00375362 +Au 0.00000000 0.00000000 0.04863056 -0.00479266 0.00187662 0.00130753 +Au 0.00000000 0.00000000 2.74996948 0.00227981 0.00910123 -0.00506115 +3 +Lattice="4.367403030395508 -4.367403030395508 4.367403030395508 3.3208982944488525 3.3208982944488525 0.0 -3.3208982944488525 -0.0 3.3208982944488525" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.166862964630127 pbc="T T T" +K 2.24267936 -2.24267936 5.56357527 0.10771823 -0.10907295 0.10465808 +K 2.12472510 1.19617307 2.12472272 -0.10668406 0.10077461 -0.10534998 +Au 0.00000079 -0.00000079 -0.00000158 -0.00103415 0.00829837 0.00069190 +3 +Lattice="3.4455373287200928 0.0 -0.0 0.0 3.4455373287200928 -0.0 -1.7227686643600464 -1.7227686643600464 4.6319074630737305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.704126358032227 pbc="T T T" +Mg 0.00000000 0.00000000 3.19807172 -0.00160952 0.00031576 -0.04553545 +Mg 1.72276866 1.72276866 1.43383551 0.00223757 0.00133324 0.04341944 +Au 0.00000000 0.00000000 0.00000000 -0.00062806 -0.00164900 0.00211600 +3 +Lattice="2.6073265075683594 -2.6073265075683594 2.6073265075683594 2.952901601791382 2.952901601791382 0.0 -2.952901601791382 -0.0 2.952901601791382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.8740234375 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00206971 -0.00005555 -0.00515275 +Au 0.68960065 -0.68960065 3.64250207 -0.03421170 0.02847213 -0.03072785 +Au 1.91772580 1.03517568 1.91772580 0.03214199 -0.02841658 0.03588060 +3 +Lattice="-1.8380589485168457 1.8380589485168457 -2.5994222164154053 1.8380584716796875 -1.8380584716796875 -2.5994229316711426 -3.2189624309539795 -3.2189629077911377 2.5994226932525635" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.19576358795166 pbc="T T T" +Gd 0.00000000 0.00000000 0.00000000 0.00489807 0.01349856 -0.00184759 +Au -2.12814188 -2.12814188 0.00000000 0.00638841 0.00041747 -0.00056416 +Au -1.09082127 -1.09082067 -2.59942269 -0.01128648 -0.01391600 0.00241173 +3 +Lattice="1.9931042194366455 -1.9931042194366455 1.9931042194366455 3.138685941696167 3.138685941696167 -0.0 -3.138685941696167 -0.0 3.138685941696167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.198785781860352 pbc="T T T" +Tb -0.04960479 0.04960479 3.08908129 -0.00902646 -0.00169535 0.00142488 +Tb 2.04270911 1.09597695 2.04270911 -0.00438034 -0.00841643 -0.01119652 +Au 0.00000000 0.00000000 0.00000000 0.01340679 0.01011178 0.00977164 +3 +Lattice="1.8494240045547485 -1.8494240045547485 1.8494240045547485 2.8089163303375244 2.8089163303375244 -0.0 -2.8089163303375244 -0.0 2.8089163303375244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.954218864440918 pbc="T T T" +Be 1.55278027 1.25613582 1.55278027 0.00125592 0.00329904 0.00587735 +Au 2.96163988 2.65619254 0.15272354 -0.04527419 0.04013125 -0.04678777 +Au 0.14392054 -0.14392088 2.95283699 0.04401828 -0.04343028 0.04091040 +3 +Lattice="1.6833107471466064 -1.6833107471466064 1.6833107471466064 3.2771472930908203 3.2771472930908203 0.0 -3.2771472930908203 0.0 3.2771472930908203" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.245368003845215 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00469753 0.00283847 0.00424337 +Au 0.03801759 -0.03801759 3.31516480 -0.02457009 0.02026197 -0.02020218 +Au 1.64529324 1.63185406 1.64529324 0.01987256 -0.02310043 0.01595879 +3 +Lattice="1.5471957921981812 -1.5471957921981812 1.5471957921981812 3.234865427017212 3.234865427017212 0.0 -3.234865427017212 0.0 3.234865427017212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.696999549865723 pbc="T T T" +Si -1.07828844 1.07828844 2.15657687 -0.00869071 -0.00435285 -0.00333597 +Si 2.62548423 0.60938108 2.62548423 -0.00967579 -0.00079011 0.00064459 +Au 1.54719579 -1.54719579 1.54719579 0.01836655 0.00514302 0.00269127 +3 +Lattice="2.921203136444092 0.0 0.0 -0.0 2.921203136444092 -0.0 -1.460601568222046 -1.460601568222046 10.711684226989746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0856552124023438 pbc="T T T" +Ar 0.00000000 0.00000000 7.11610365 -0.00032547 0.00204165 0.00300157 +Ar 1.46060157 1.46060157 3.59558105 0.00139740 0.00061812 0.01370289 +Au 0.00000000 0.00000000 0.00000000 -0.00107193 -0.00265968 -0.01670447 +3 +Lattice="1.7898770570755005 -1.7898770570755005 1.7898770570755005 3.3553991317749023 3.3553991317749023 -0.0 -3.3553991317749023 0.0 3.3553991317749023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.209638595581055 pbc="T T T" +Pm 1.71509290 1.64030778 1.71509290 -0.00866674 -0.00228917 0.00474036 +Au 1.49156499 -1.49156356 1.49156499 0.00144131 0.00453746 0.00095135 +Au 0.37309861 -0.37309715 3.72849774 0.00722545 -0.00224828 -0.00569173 +2 +Lattice="-1.9612752199172974 1.9612752199172974 -2.7736616134643555 1.9612746238708496 -1.9612746238708496 -2.773662567138672 -2.773662805557251 -2.773662805557251 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.302425384521484 pbc="T T T" +Ba 0.00000000 0.00000000 0.00000000 0.00248949 -0.00039936 -0.00460895 +Au -1.38683176 -1.38683116 -2.77366209 -0.00248953 0.00039936 0.00460895 +3 +Lattice="2.67521595954895 0.0 -0.0 -0.0 2.67521595954895 0.0 -1.337607979774475 -1.337607979774475 5.3340229988098145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.907482147216797 pbc="T T T" +Mn 0.00000000 0.00000000 3.28689384 -0.00342931 -0.00461710 0.45094389 +Mn 1.33760798 1.33760798 2.04712915 0.00301455 0.00515027 -0.45412201 +Au 0.00000000 0.00000000 0.00000000 0.00041476 -0.00053313 0.00317814 +2 +Lattice="3.751002311706543 -0.0 -0.0 -0.0 3.751002311706543 0.0 -0.0 0.0 3.751002311706543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.028893947601318 pbc="T T T" +Sr 1.87550116 1.87550116 1.87550116 0.00392053 -0.00036971 -0.00298933 +Au 0.00000000 0.00000000 0.00000000 -0.00392054 0.00036969 0.00298930 +3 +Lattice="3.058457136154175 0.0 0.0 -0.0 3.058457136154175 -0.0 -1.5292285680770874 -1.5292285680770874 4.248298168182373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.823330879211426 pbc="T T T" +Cu 0.00000000 0.00000000 2.73821545 0.00032994 0.00107701 -0.00601722 +Cu 1.52922857 1.52922857 1.51008296 0.00286534 -0.00225492 0.00447571 +Au 0.00000000 0.00000000 0.00000000 -0.00319528 0.00117789 0.00154153 +3 +Lattice="-2.1563823223114014 2.1563823223114014 -1.3219881057739258 2.1563823223114014 -2.1563823223114014 -1.3219881057739258 -3.383408546447754 -3.383408546447754 1.3219881057739258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.755498886108398 pbc="T T T" +H -1.41704583 -1.41704583 -1.32198930 -0.06812846 -0.05870094 0.01275814 +H -3.09416604 -3.09416604 -1.32198930 0.06642756 0.06982727 0.01144081 +Au -2.25560594 -2.25560594 -0.00000126 0.00170089 -0.01112635 -0.02419889 +3 +Lattice="-1.663033127784729 1.663033127784729 -2.348158597946167 1.6630325317382812 -1.6630325317382812 -2.3481593132019043 -3.0910587310791016 -3.091059446334839 2.348158836364746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.882058143615723 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 0.00542001 -0.00764020 0.00135381 +Au -2.12219977 -2.12219977 0.00000000 0.00081633 0.00629305 0.00068278 +Au -0.96885961 -0.96885908 -2.34815884 -0.00623637 0.00134715 -0.00203659 +2 +Lattice="3.1247642040252686 -0.0 0.0 -0.0 3.1247642040252686 -0.0 0.0 -0.0 3.1247642040252686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.986426830291748 pbc="T T T" +Zn 1.56238210 1.56238210 1.56238210 0.00286865 0.00102592 0.00074372 +Au 0.00000000 0.00000000 0.00000000 -0.00286865 -0.00102592 -0.00074372 +3 +Lattice="-1.875635027885437 1.875635027885437 -2.6526520252227783 1.8756344318389893 -1.8756344318389893 -2.6526529788970947 -4.028477191925049 -4.028477668762207 2.6526525020599365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.15023136138916 pbc="T T T" +K 0.00000000 0.00000000 0.00000000 -0.00196295 -0.00256348 -0.00236590 +Au -2.15682197 -2.15682197 0.00000000 -0.18118489 -0.17977682 0.00162422 +Au -1.87165582 -1.87165523 -2.65265250 0.18314786 0.18234028 0.00074168 +3 +Lattice="-1.4081910848617554 1.4081910848617554 -1.9922816753387451 1.4081906080245972 -1.4081906080245972 -1.9922823905944824 -4.814531326293945 -4.8145318031311035 1.9922820329666138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.551579475402832 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 -0.00454873 -0.00686051 0.00021305 +Au -3.18324852 -3.18324852 0.00000000 -0.06024595 -0.05881027 0.00117057 +Au -1.63128340 -1.63128304 -1.99228203 0.06479467 0.06567077 -0.00138365 +2 +Lattice="3.532421827316284 -0.0 0.0 -0.0 3.532421827316284 -0.0 0.0 -0.0 3.532421827316284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.307257652282715 pbc="T T T" +Dy 1.76621091 1.76621091 1.76621091 0.00809177 0.00489100 -0.00896630 +Au 0.00000000 0.00000000 0.00000000 -0.00809179 -0.00489100 0.00896629 +3 +Lattice="3.409468650817871 -0.0 -0.0 -0.0 3.409468650817871 -0.0 -1.7047343254089355 -1.7047343254089355 4.370385646820068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.046134948730469 pbc="T T T" +Ag 1.70473433 1.70473433 1.45679522 -0.00092074 0.00170263 0.00160214 +Au 1.70473433 1.70473433 4.37232208 -0.00068787 -0.00134260 -0.01419515 +Au 0.00000000 0.00000000 2.91165376 0.00160861 -0.00036002 0.01259301 +3 +Lattice="3.318845748901367 0.0 0.0 -0.0 3.318845748901367 0.0 -1.6594228744506836 -1.6594228744506836 6.632301330566406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.294718265533447 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00948509 -0.01267273 0.01145254 +Br 0.00000000 0.00000000 4.89702845 0.00699776 0.00442560 0.09996107 +Br 1.65942287 1.65942287 1.73527288 0.00248735 0.00824717 -0.11141363 +2 +Lattice="-1.8052446842193604 1.8052446842193604 -2.5529909133911133 1.8052440881729126 -1.8052440881729126 -2.5529916286468506 -2.5529630184173584 -2.5529630184173584 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.6740140914917 pbc="T T T" +Ce 0.00000000 0.00000000 0.00000000 -0.00510483 0.00118357 -0.00052687 +Au -1.27648175 -1.27648115 -2.55299139 0.00510483 -0.00118357 0.00052689 +3 +Lattice="1.6582400798797607 -1.6582400798797607 1.6582400798797607 3.1761929988861084 3.1761929988861084 -0.0 -3.1761929988861084 0.0 3.1761929988861084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.470230102539062 pbc="T T T" +Ga 1.61147845 1.56471610 1.61147845 -0.00394865 0.00204430 -0.00147309 +Au 0.13833795 -0.13833655 0.13833795 -0.00906550 0.01147727 -0.01174332 +Au -0.09157413 0.09157554 3.08461905 0.01301416 -0.01352157 0.01321643 +3 +Lattice="-1.371456265449524 1.371456265449524 -1.9394760131835938 1.3714557886123657 -1.3714557886123657 -1.9394766092300415 -3.539398193359375 -3.539398670196533 1.9394763708114624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.835999488830566 pbc="T T T" +Ni -1.08189571 -1.08189523 -1.93947577 -0.07930963 -0.07885990 -0.00248903 +Ni -0.09790326 -0.09790326 0.00000055 0.08195966 0.08208817 0.00130873 +Au -2.35959864 -2.35959864 0.00000055 -0.00265000 -0.00322829 0.00118038 +2 +Lattice="3.456244468688965 -0.0 0.0 -0.0 3.456244468688965 -0.0 0.0 -0.0 3.456244468688965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.43362045288086 pbc="T T T" +Lu 1.72812223 1.72812223 1.72812223 0.00124297 0.00964322 -0.01976809 +Au 0.00000000 0.00000000 0.00000000 -0.00124295 -0.00964321 0.01976810 +3 +Lattice="2.812776565551758 0.0 0.0 0.0 2.812776565551758 -0.0 -1.406388282775879 -1.406388282775879 5.729293346405029" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.43245792388916 pbc="T T T" +Cu 1.40638828 1.40638828 1.90976465 0.00195842 -0.00320360 0.00403472 +Au 0.00000000 0.00000000 0.12879333 0.00107033 0.00195239 -0.06233869 +Au 0.00000000 0.00000000 3.69073582 -0.00302875 0.00125123 0.05830397 +3 +Lattice="1.8697421550750732 -1.8697421550750732 1.8697421550750732 3.35001540184021 3.35001540184021 -0.0 -3.35001540184021 -0.0 3.35001540184021" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.471712112426758 pbc="T T T" +Ce 1.73991919 1.61009526 1.73991919 -0.00105047 -0.00441782 0.00437624 +Au 1.55811393 -1.55811489 1.55811393 -0.00306886 -0.00165541 0.00033519 +Au 0.44145119 -0.44145221 3.79146671 0.00411933 0.00607324 -0.00471146 +3 +Lattice="1.615989089012146 -1.615989089012146 1.615989089012146 3.29252028465271 3.29252028465271 0.0 -3.29252028465271 0.0 3.29252028465271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.48789119720459 pbc="T T T" +Ge 1.63617051 1.65635097 1.63617051 0.00690137 0.00099220 -0.00756732 +Au 0.20420133 -0.20420021 0.20420133 -0.03328791 0.03660576 -0.03369222 +Au -0.22438073 0.22438183 3.06813955 0.02638653 -0.03759795 0.04125954 +3 +Lattice="1.5809558629989624 -1.5809558629989624 1.5809558629989624 3.1031415462493896 3.1031415462493896 0.0 -3.1031415462493896 -0.0 3.1031415462493896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.557600021362305 pbc="T T T" +Os -0.24390224 0.24390224 2.85923934 -0.00574956 0.00466677 -0.00661616 +Os 1.82485890 1.27828264 1.82485890 -0.00112022 0.00188552 -0.01676170 +Au -3.10314131 -0.00000037 3.10314202 0.00686978 -0.00655229 0.02337781 +3 +Lattice="-1.644559621810913 1.644559621810913 -2.286360740661621 1.6445591449737549 -1.6445591449737549 -2.2863614559173584 -4.3987016677856445 -4.398702144622803 2.2863612174987793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.006851196289062 pbc="T T T" +In -1.61455905 -1.61455858 -2.28636050 -0.07080372 -0.07289328 -0.00298657 +In -4.25037718 -4.25037670 -2.28636050 0.07268704 0.06802443 0.00054158 +Au -2.93246794 -2.93246794 0.00000065 -0.00188333 0.00486886 0.00244499 +3 +Lattice="2.203718900680542 -2.203718900680542 2.203718900680542 3.3311634063720703 3.3311634063720703 -0.0 -3.3311634063720703 -0.0 3.3311634063720703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.558670997619629 pbc="T T T" +Sr 1.84496081 1.48620152 1.84496081 0.00168921 -0.00109415 0.00260334 +Au 1.83643246 -1.83643365 1.83643246 -0.00039760 0.00084538 0.00057217 +Au 0.72604471 -0.72604585 4.05720806 -0.00129158 0.00024877 -0.00317552 +3 +Lattice="-1.9189358949661255 1.9189358949661255 -2.7125654220581055 1.9189352989196777 -1.9189352989196777 -2.712566375732422 -4.938676834106445 -4.938677787780762 2.7125658988952637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.870196342468262 pbc="T T T" +Sr -2.03721142 -2.03721094 -2.71256518 -0.03315992 -0.03320289 0.00213495 +Sr -4.54769230 -4.54769182 -2.71256518 0.03796937 0.03082480 -0.00214157 +Au -3.29245162 -3.29245162 0.00000077 -0.00480944 0.00237811 0.00000658 +2 +Lattice="-2.6065902709960938 2.6065902709960938 -1.9826902151107788 2.6065902709960938 -2.6065902709960938 -1.9826902151107788 -2.7967848777770996 -2.7967848777770996 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.109243392944336 pbc="T T T" +Au -1.39839196 -1.39839196 -1.98268902 -0.00114928 -0.00125076 0.00563448 +I 0.00000041 0.00000041 0.00000122 0.00114928 0.00125077 -0.00563450 +2 +Lattice="-1.7596837282180786 1.7596837282180786 -2.4886457920074463 1.7596831321716309 -1.7596831321716309 -2.4886467456817627 -2.4886953830718994 -2.4886953830718994 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.909219264984131 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 0.00447481 -0.00227971 0.00751743 +Au -1.24434793 -1.24434745 -2.48864627 -0.00447480 0.00227972 -0.00751743 +3 +Lattice="-1.4305009841918945 1.4305009841918945 -2.021714925765991 1.4305005073547363 -1.4305005073547363 -2.0217156410217285 -4.166284561157227 -4.166285037994385 2.0217154026031494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.493780136108398 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 0.00022098 -0.00119024 0.00003257 +Au -2.80654860 -2.80654860 0.00000000 0.02315604 0.02246795 0.00043359 +Au -1.35973644 -1.35973597 -2.02171540 -0.02337702 -0.02127770 -0.00046616 +3 +Lattice="-1.394763469696045 1.394763469696045 -1.973764419555664 1.3947629928588867 -1.3947629928588867 -1.9737650156021118 -4.293253421783447 -4.2932538986206055 1.9737647771835327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.567560195922852 pbc="T T T" +Rh 0.00000000 0.00000000 0.00000000 -0.00166897 -0.00488093 -0.00617843 +Au -2.90197206 -2.90197206 0.00000000 -0.03581621 -0.03397550 0.00423518 +Au -1.39128160 -1.39128125 -1.97376478 0.03748515 0.03885645 0.00194325 +3 +Lattice="3.5836284160614014 0.0 -0.0 0.0 3.5836284160614014 0.0 -1.7918142080307007 -1.7918142080307007 4.865486145019531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.919876098632812 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00591219 -0.00168230 0.00216374 +Au 0.00000000 0.00000000 3.09608030 -0.00575826 -0.00147651 0.01089959 +Au 1.79181421 1.79181421 1.76940572 -0.00015394 0.00315882 -0.01306336 +3 +Lattice="-1.50826895236969 1.50826895236969 -2.1313347816467285 1.5082684755325317 -1.5082684755325317 -2.1313352584838867 -4.210520267486572 -4.2105207443237305 2.1313350200653076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.168688774108887 pbc="T T T" +Ge -1.49234307 -1.49234259 -2.13133430 -0.00446436 -0.00210007 0.00004541 +Ge -4.12168312 -4.12168264 -2.13133430 0.01085230 0.01140963 -0.00002026 +Au -2.80701280 -2.80701280 0.00000060 -0.00638798 -0.00930960 -0.00002514 +3 +Lattice="-1.6532713174819946 1.6532713174819946 -2.331610679626465 1.6532708406448364 -1.6532708406448364 -2.331611394882202 -2.9051005840301514 -2.9051010608673096 2.331610918045044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.720116138458252 pbc="T T T" +Zn -0.95587981 -0.95587927 -2.33161020 -0.01030915 -0.01166979 -0.00190313 +Zn -0.01248841 -0.01248841 0.00000066 0.02040375 0.01727566 0.00111023 +Au -1.93673444 -1.93673444 0.00000066 -0.01009461 -0.00560586 0.00079287 +3 +Lattice="3.0356030464172363 -0.0 0.0 0.0 3.0356030464172363 0.0 -1.5178015232086182 -1.5178015232086182 5.662608623504639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.717533111572266 pbc="T T T" +Ga 0.00000000 0.00000000 3.84865975 0.00148203 0.00037137 -0.04121193 +Ga 1.51780152 1.51780152 1.81394923 -0.00127218 -0.00088726 0.04315787 +Au 0.00000000 0.00000000 0.00000000 -0.00020985 0.00051589 -0.00194595 +3 +Lattice="3.6957221031188965 0.0 -0.0 0.0 3.6957221031188965 -0.0 -1.8478610515594482 -1.8478610515594482 4.5738043785095215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.177497863769531 pbc="T T T" +Pm 1.84786105 1.84786105 1.52460146 -0.00210074 -0.00142017 -0.00362200 +Au 0.00000000 0.00000000 -0.02104736 0.00091150 0.00283991 -0.07430989 +Au 0.00000000 0.00000000 3.07025027 0.00118925 -0.00141974 0.07793190 +2 +Lattice="-1.4408495426177979 1.4408495426177979 -2.0376641750335693 1.440850019454956 -1.440850019454956 -2.037663698196411 -3.204693555831909 -3.204693555831909 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.663806438446045 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 -0.00261644 -0.00522842 0.00191464 +Au -1.60234654 -1.60234702 -2.03766394 0.00261644 0.00522842 -0.00191465 +3 +Lattice="2.654188394546509 -2.654188394546509 2.654188394546509 2.294151544570923 2.294151544570923 0.0 -2.294151544570923 0.0 2.294151544570923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.765442848205566 pbc="T T T" +Au 0.10821074 -0.10821074 0.10821074 -0.23410682 0.22538859 -0.21985352 +Au 0.89653188 -0.89653188 3.19068336 0.23631960 -0.24257717 0.24280523 +N 1.64944708 0.64470440 1.64944708 -0.00221272 0.01718876 -0.02295186 +3 +Lattice="-1.8352423906326294 1.8352423906326294 -2.5954201221466064 1.8352417945861816 -1.8352417945861816 -2.595421075820923 -3.199897289276123 -3.1998980045318604 2.5954205989837646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.767763137817383 pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 0.01497480 0.01964665 0.00162954 +Au -2.12375402 -2.12375402 0.00000000 -0.01930717 -0.02072426 0.00354850 +Au -1.07614398 -1.07614338 -2.59542060 0.00433235 0.00107762 -0.00517804 +2 +Lattice="-1.543617844581604 1.543617844581604 -2.1830027103424072 1.5436183214187622 -1.5436183214187622 -2.18300199508667 -2.2643091678619385 -2.2643091678619385 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.985596656799316 pbc="T T T" +Zn 0.00000000 0.00000000 0.00000000 0.00210515 -0.00106750 0.00093858 +Au -1.13215435 -1.13215482 -2.18300223 -0.00210515 0.00106750 -0.00093858 +2 +Lattice="3.4295706748962402 -0.0 0.0 -0.0 3.4295706748962402 -0.0 0.0 -0.0 3.4295706748962402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.5758891105651855 pbc="T T T" +Na 1.71478534 1.71478534 1.71478534 0.00014848 0.00178288 0.00306834 +Au 0.00000000 0.00000000 0.00000000 -0.00014848 -0.00178289 -0.00306834 +2 +Lattice="-1.7714112997055054 1.7714112997055054 -2.505157232284546 1.7714108228683472 -1.7714108228683472 -2.5051581859588623 -2.5052363872528076 -2.5052363872528076 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.690439224243164 pbc="T T T" +Gd 0.00000000 0.00000000 0.00000000 0.00175390 0.00074444 -0.01146823 +Au -1.25261855 -1.25261796 -2.50515771 -0.00175390 -0.00074444 0.01146822 +3 +Lattice="-1.8887522220611572 1.8887522220611572 -2.6705660820007324 1.888751745223999 -1.888751745223999 -2.6705667972564697 -3.3754513263702393 -3.3754518032073975 2.6705663204193115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.851912498474121 pbc="T T T" +Ho -1.22235942 -1.22235882 -2.67056561 -0.09079875 -0.08291367 -0.00108244 +Ho -3.27824259 -3.27824187 -2.67056561 0.07540296 0.08943546 0.00239588 +Au -2.25030065 -2.25030065 0.00000076 0.01539581 -0.00652179 -0.00131342 +2 +Lattice="3.1251378059387207 0.0 -0.0 -0.0 3.1251378059387207 -0.0 0.0 -0.0 3.1251378059387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261216163635254 pbc="T T T" +V 1.56256890 1.56256890 1.56256890 0.00657074 0.00689382 0.00860487 +Au 0.00000000 0.00000000 0.00000000 -0.00657073 -0.00689380 -0.00860485 +3 +Lattice="3.5235908031463623 -0.0 -0.0 -0.0 3.5235908031463623 -0.0 -1.7617954015731812 -1.7617954015731812 4.3288164138793945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.3652286529541 pbc="T T T" +Hf 1.76179540 1.76179540 1.44293821 -0.00187718 -0.00536670 0.00985564 +Au 1.76179540 1.76179540 4.31869125 0.00035783 0.00349777 0.00936823 +Au 0.00000000 0.00000000 2.89600158 0.00151934 0.00186893 -0.01922385 +2 +Lattice="3.537169933319092 -0.0 0.0 -0.0 3.537169933319092 -0.0 0.0 -0.0 3.537169933319092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.372583389282227 pbc="T T T" +Tb 1.76858497 1.76858497 1.76858497 -0.00287994 0.00198601 -0.00160939 +Au 0.00000000 0.00000000 0.00000000 0.00287995 -0.00198602 0.00160939 +3 +Lattice="4.089264392852783 -4.089264392852783 4.089264392852783 3.157363176345825 3.157363176345825 -0.0 -3.157363176345825 0.0 3.157363176345825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.52212905883789 pbc="T T T" +Sr 2.07394791 -2.07394791 5.23131323 0.28691992 -0.28666431 0.27123651 +Sr 2.01531529 1.14204776 2.01531744 -0.28030625 0.27783009 -0.28522822 +Au -0.00000069 0.00000069 0.00000138 -0.00661366 0.00883430 0.01399179 +3 +Lattice="3.1318514347076416 -0.0 -0.0 -0.0 3.1318514347076416 -0.0 -1.5659257173538208 -1.5659257173538208 5.387979030609131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.890328407287598 pbc="T T T" +P 0.00000000 0.00000000 2.32996559 0.00248257 0.00014757 0.20670636 +P 1.56592572 1.56592572 3.05801368 -0.00424629 0.00028695 -0.19904359 +Au 0.00000000 0.00000000 0.00000000 0.00176370 -0.00043452 -0.00766283 +3 +Lattice="3.699723482131958 0.0 -0.0 -0.0 3.699723482131958 0.0 -1.849861741065979 -1.849861741065979 4.307130336761475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.065738677978516 pbc="T T T" +Sb 1.84986174 1.84986174 1.43571031 0.00780001 0.00769308 0.00722027 +Au 1.84986174 1.84986174 4.29209757 -0.00537134 -0.00195437 -0.05937238 +Au 0.00000000 0.00000000 2.88645315 -0.00242868 -0.00573871 0.05215210 +3 +Lattice="1.5497301816940308 -1.5497301816940308 1.5497301816940308 3.107241153717041 3.107241153717041 0.0 -3.107241153717041 0.0 3.107241153717041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.885872840881348 pbc="T T T" +Fe 1.55232453 1.55491769 1.55232418 -0.00801495 -0.00424280 0.00035287 +Au 3.13377786 3.08070517 0.02653663 0.02368310 -0.02220645 0.02826026 +Au -0.02912899 0.02913008 3.07811189 -0.01566811 0.02644923 -0.02861312 +3 +Lattice="1.5779930353164673 -1.5779930353164673 1.5779930353164673 3.4523088932037354 3.4523088932037354 -0.0 -3.4523088932037354 0.0 3.4523088932037354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.492130279541016 pbc="T T T" +As -1.15076983 1.15076983 2.30153942 0.00123007 0.00254694 0.00045458 +As 2.72876239 0.72354650 2.72876287 0.00148699 0.00030567 0.00088984 +Au -0.00000027 3.45230913 3.45230913 -0.00271706 -0.00285260 -0.00134440 +3 +Lattice="-1.45160973072052 1.45160973072052 -2.0515599250793457 1.4516092538833618 -1.4516092538833618 -2.051560640335083 -4.2698564529418945 -4.269856929779053 2.051560401916504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.079153060913086 pbc="T T T" +Ta 0.00000000 0.00000000 0.00000000 -0.00993506 -0.00356214 0.00702718 +Au -2.88571978 -2.88571978 0.00000000 0.29970366 0.29918158 0.00096604 +Au -1.38413739 -1.38413692 -2.05156040 -0.28976861 -0.29561949 -0.00799325 +2 +Lattice="-2.1218366622924805 2.1218366622924805 -1.5859992504119873 2.1218366622924805 -2.1218366622924805 -1.5859992504119873 -2.909364938735962 -2.909364938735962 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.361241817474365 pbc="T T T" +Au -1.45468175 -1.45468175 -1.58600080 0.00350230 0.00395374 0.00781066 +Cl 2.12183738 -2.12183595 -1.58600080 -0.00350231 -0.00395374 -0.00781068 +2 +Lattice="3.5295536518096924 0.0 -0.0 -0.0 3.5295536518096924 -0.0 -0.0 -0.0 3.5295536518096924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.19918155670166 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00088606 -0.00106224 0.00032465 +Au 1.76477683 1.76477683 1.76477683 -0.00088607 0.00106226 -0.00032465 +3 +Lattice="2.3849809169769287 -2.3849809169769287 2.3849809169769287 3.379443645477295 3.379443645477295 -0.0 -3.379443645477295 -0.0 3.379443645477295" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.896977424621582 pbc="T T T" +Ba 1.92147589 1.45796943 1.92147589 0.00024159 -0.00464679 -0.00071031 +Au -1.39195848 -1.98748350 5.36692905 -0.00087082 0.00259756 0.00175743 +Au 0.86100382 -0.86100221 4.24044752 0.00062924 0.00204924 -0.00104713 +3 +Lattice="2.6590778827667236 0.0 -0.0 0.0 2.6590778827667236 0.0 -1.3295389413833618 -1.3295389413833618 4.101801872253418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.421415328979492 pbc="T T T" +H 0.00000000 0.00000000 3.05039763 0.00166824 0.00334911 0.54445857 +H 1.32953894 1.32953894 1.05140448 -0.00101358 0.00060485 -0.53798866 +Au 0.00000000 0.00000000 0.00000000 -0.00065461 -0.00395387 -0.00647014 +2 +Lattice="-1.6963862180709839 1.6963862180709839 -1.3849881887435913 1.6963862180709839 -1.6963862180709839 -1.3849881887435913 -3.416120767593384 -3.416120767593384 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.640202522277832 pbc="T T T" +Pt -5.11250639 -1.71973634 -1.38498867 0.00270799 -0.00014769 -0.00581081 +Au -1.70805991 -1.70806205 -1.38498867 -0.00270799 0.00014769 0.00581087 +3 +Lattice="-2.365751266479492 2.365751266479492 -1.5858019590377808 2.365751266479492 -2.365751266479492 -1.5858019590377808 -3.767660140991211 -3.767660140991211 1.5858019590377808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.095142364501953 pbc="T T T" +P -1.16135967 -1.16135967 -1.58580232 -0.10154358 -0.09397252 0.00581038 +P -0.09452473 -0.09452473 -0.00000031 0.08540872 0.08735353 0.00318738 +Au -2.51177239 -2.51177239 -0.00000031 0.01613487 0.00661897 -0.00899775 +3 +Lattice="-1.6617180109024048 1.6617180109024048 -1.3545937538146973 1.6617180109024048 -1.6617180109024048 -1.3545937538146973 -7.543322563171387 -7.543322563171387 1.3545937538146973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4599008560180664 pbc="T T T" +Au -5.02888203 -5.02888203 0.00000000 -0.00363898 0.00456966 -0.00213241 +Ne -2.37116790 -2.37116790 -1.35459375 0.05217698 0.04776548 0.00119268 +Ne -0.14327410 -0.14327410 0.00000000 -0.04853800 -0.05233516 0.00093974 +3 +Lattice="1.873469352722168 -1.873469352722168 1.873469352722168 3.306659698486328 3.306659698486328 -0.0 -3.306659698486328 0.0 3.306659698486328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.338385581970215 pbc="T T T" +Er 1.72671044 1.57995057 1.72671044 -0.00185826 -0.01557253 0.00182113 +Au 1.56122541 -1.56122410 1.56122541 -0.00469122 0.00353615 0.00175069 +Au 0.45900515 -0.45900378 3.76566482 0.00654946 0.01203637 -0.00357181 +2 +Lattice="3.263524293899536 -0.0 0.0 -0.0 3.263524293899536 -0.0 0.0 -0.0 3.263524293899536" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.974313735961914 pbc="T T T" +Ta 1.63176215 1.63176215 1.63176215 0.00835950 0.00005896 -0.00230230 +Au 0.00000000 0.00000000 0.00000000 -0.00835948 -0.00005898 0.00230227 +3 +Lattice="2.7939016819000244 -2.7939016819000244 2.7939016819000244 3.2550482749938965 3.2550482749938965 -0.0 -3.2550482749938965 -0.0 3.2550482749938965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.985313415527344 pbc="T T T" +Rb 2.01631713 1.23873162 2.01631713 0.00186443 0.00047016 -0.00328038 +Au 2.32825208 -2.32825160 2.32825208 -0.00006034 0.00034600 0.00394324 +Au 1.24323583 -1.24323535 4.49828386 -0.00180409 -0.00081616 -0.00066285 +3 +Lattice="1.6873244047164917 -1.6873244047164917 1.6873244047164917 3.4248673915863037 3.4248673915863037 -0.0 -3.4248673915863037 -0.0 3.4248673915863037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.798789978027344 pbc="T T T" +Zr 0.04816817 -0.04816817 3.47303629 -0.01288496 -0.00469810 -0.00356705 +Zr 1.63915586 1.78571165 1.63915646 -0.00197622 -0.00217291 0.00624706 +Au -0.00000020 0.00000020 0.00000040 0.01486117 0.00687093 -0.00267997 +3 +Lattice="3.3680882453918457 -0.0 0.0 0.0 3.3680882453918457 -0.0 -1.6840441226959229 -1.6840441226959229 4.286349296569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.479283332824707 pbc="T T T" +Pd 1.68404412 1.68404412 1.42878342 0.00140559 -0.00029340 -0.00183917 +Au 0.00000000 0.00000000 0.01020593 -0.00079598 -0.00053093 0.06224377 +Au 0.00000000 0.00000000 2.84736085 -0.00060959 0.00082434 -0.06040459 +3 +Lattice="3.9489753246307373 -0.0 0.0 -0.0 3.9489753246307373 0.0 -1.9744876623153687 -1.9744876623153687 2.6168665885925293" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.607961654663086 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.01438194 -0.02298893 -0.00318607 +C 0.00000000 0.00000000 1.98383331 0.01099485 0.01594594 0.48505461 +C 1.97448766 1.97448766 0.63303339 0.00338710 0.00704298 -0.48186839 +3 +Lattice="1.5456199645996094 -1.5456199645996094 1.5456199645996094 3.225846767425537 3.225846767425537 -0.0 -3.225846767425537 0.0 3.225846767425537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.314332962036133 pbc="T T T" +Ir 1.59048939 1.63535774 1.59048903 -0.01019191 -0.01199124 -0.00254489 +Au 1.50004303 -1.50004280 1.50004280 -0.09582809 0.10560919 -0.09697492 +Au 0.00070880 -0.00070853 3.22655535 0.10601997 -0.09361789 0.09951980 +3 +Lattice="3.9816715717315674 0.0 0.0 0.0 3.9816715717315674 -0.0 -1.9908357858657837 -1.9908357858657837 7.735901832580566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.179632186889648 pbc="T T T" +K 0.00000000 0.00000000 5.89008141 0.00017054 0.00021276 0.14065963 +K 1.99083579 1.99083579 1.84582019 -0.00224582 -0.00132089 -0.14131659 +Au 0.00000000 0.00000000 0.00000000 0.00207528 0.00110812 0.00065703 +3 +Lattice="1.8852109909057617 -1.8852109909057617 1.8852109909057617 3.299490213394165 3.299490213394165 -0.0 -3.299490213394165 0.0 3.299490213394165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.05868148803711 pbc="T T T" +Tm 1.72823441 1.57125723 1.72823441 -0.00915362 -0.00042082 0.00212675 +Au 1.57101107 -1.57100976 1.57101107 0.00364088 -0.00043771 0.00050740 +Au 0.47117838 -0.47117701 3.77066875 0.00551275 0.00085850 -0.00263415 +3 +Lattice="1.5109025239944458 -1.5109025239944458 1.5109025239944458 2.895796537399292 2.895796537399292 0.0 -2.895796537399292 0.0 2.895796537399292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.721036911010742 pbc="T T T" +Ni -0.20981412 0.20981412 2.68598318 0.00211887 0.00402157 -0.00297918 +Ni 1.72071695 1.17507958 1.72071779 -0.00086357 -0.00136039 -0.00307556 +Au 0.00000017 -0.00000017 0.00000096 -0.00125524 -0.00266117 0.00605479 +2 +Lattice="3.323178291320801 -0.0 -0.0 -0.0 3.323178291320801 0.0 0.0 0.0 3.323178291320801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.534867763519287 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.01858153 -0.01172076 0.00503369 +Ne 1.66158915 1.66158915 1.66158915 -0.01858155 0.01172076 -0.00503373 +2 +Lattice="3.214613437652588 -0.0 -0.0 -0.0 3.214613437652588 -0.0 0.0 -0.0 3.214613437652588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.678574562072754 pbc="T T T" +Ti 1.60730672 1.60730672 1.60730672 0.00156916 0.00336441 0.00628706 +Au 0.00000000 0.00000000 0.00000000 -0.00156918 -0.00336440 -0.00628706 +3 +Lattice="-1.8560982942581177 1.8560982942581177 -2.626894235610962 1.85609769821167 -1.85609769821167 -2.6268951892852783 -3.5346744060516357 -3.534675121307373 2.62689471244812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.28122615814209 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 -0.00293176 0.00167519 0.00131696 +Au -2.21620226 -2.21620226 0.00000000 -0.07654127 -0.07640427 -0.00062491 +Au -1.31847286 -1.31847227 -2.62689471 0.07947302 0.07472906 -0.00069205 +3 +Lattice="1.6517592668533325 -1.6517592668533325 1.6517592668533325 3.2879810333251953 3.2879810333251953 0.0 -3.2879810333251953 0.0 3.2879810333251953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.382225036621094 pbc="T T T" +Cd 1.64658046 1.64140093 1.64658046 0.00545570 0.00471686 -0.00004811 +Au 1.56118393 -1.56118369 1.56118393 0.00150015 -0.01573416 0.01370767 +Au 0.09575518 -0.09575489 3.38373637 -0.00695587 0.01101730 -0.01365958 +3 +Lattice="-4.089682102203369 4.089682102203369 -1.975509524345398 4.089682102203369 -4.089682102203369 -1.975509524345398 -4.909608840942383 -4.909608840942383 1.975509524345398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.5389275550842285 pbc="T T T" +Au -3.27307415 -3.27307415 0.00000000 0.00462998 0.01270808 -0.01012918 +I -1.94492173 -1.94492173 -1.97550952 -0.22625539 -0.23032902 0.00646870 +I -4.60122681 -4.60122681 -1.97550952 0.22162542 0.21762095 0.00366050 +3 +Lattice="3.8147060871124268 -3.8147060871124268 3.8147060871124268 2.943011999130249 2.943011999130249 -0.0 -2.943011999130249 0.0 2.943011999130249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.557491302490234 pbc="T T T" +Ca 1.88626528 -1.88626528 4.82927990 -0.07162863 0.07198467 -0.07813401 +Ca 1.92843914 1.01457286 1.92844164 0.07102814 -0.07232238 0.07887595 +Au -0.00000083 0.00000083 0.00000167 0.00060049 0.00033773 -0.00074194 +2 +Lattice="-1.7569847106933594 1.7569847106933594 -2.484795331954956 1.7569842338562012 -1.7569842338562012 -2.4847960472106934 -2.484795331954956 -2.484795331954956 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.8708600997924805 pbc="T T T" +Tm 0.00000000 0.00000000 0.00000000 0.00834873 0.00398553 -0.00798101 +Au -1.24239790 -1.24239731 -2.48479557 -0.00834871 -0.00398554 0.00798098 +2 +Lattice="-1.7660675048828125 1.7660675048828125 -2.49756121635437 1.7660669088363647 -1.7660669088363647 -2.4975621700286865 -2.4975101947784424 -2.4975101947784424 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.306495666503906 pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 0.01017598 0.00663844 -0.00337111 +Au -1.24875534 -1.24875474 -2.49756169 -0.01017599 -0.00663844 0.00337109 +2 +Lattice="4.018932342529297 -0.0 0.0 -0.0 4.018932342529297 -0.0 0.0 -0.0 4.018932342529297" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.071043968200684 pbc="T T T" +Rb 2.00946617 2.00946617 2.00946617 -0.00103327 0.00197286 -0.00512901 +Au 0.00000000 0.00000000 0.00000000 0.00103327 -0.00197286 0.00512901 +2 +Lattice="-1.6453821659088135 1.6453821659088135 -1.3796995878219604 1.6453821659088135 -1.6453821659088135 -1.3796995878219604 -3.3832664489746094 -3.3832664489746094 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.243997573852539 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 -0.01246930 0.00189162 -0.00979444 +Au -1.69163322 -1.69163322 -1.37969959 0.01246932 -0.00189161 0.00979441 +2 +Lattice="3.7173426151275635 -0.0 -0.0 0.0 3.7173426151275635 0.0 -0.0 0.0 3.7173426151275635" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.682519912719727 pbc="T T T" +La 1.85867131 1.85867131 1.85867131 0.00036829 0.01833680 0.00317513 +Au 0.00000000 0.00000000 0.00000000 -0.00036829 -0.01833680 -0.00317516 +2 +Lattice="-1.6272536516189575 1.6272536516189575 -2.301283359527588 1.6272531747817993 -1.6272531747817993 -2.301284074783325 -2.301283359527588 -2.301283359527588 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.829455375671387 pbc="T T T" +Mg 0.00000000 0.00000000 0.00000000 -0.00043782 -0.00346574 -0.00288146 +Au -1.15064192 -1.15064144 -2.30128384 0.00043783 0.00346573 0.00288145 +3 +Lattice="1.5137163400650024 -1.5137163400650024 1.5137163400650024 3.264770030975342 3.264770030975342 -0.0 -3.264770030975342 -0.0 3.264770030975342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.553730010986328 pbc="T T T" +Os 1.59282875 1.67194057 1.59282875 -0.00492218 -0.00645198 -0.00933710 +Au 1.26143026 -1.26143098 1.26143026 -0.00444773 0.00199989 0.00929565 +Au 0.17317355 -0.17317434 3.43794346 0.00936988 0.00445217 0.00004146 +3 +Lattice="-1.5789716243743896 1.5789716243743896 -1.7194405794143677 1.578971266746521 -1.578971266746521 -1.7194411754608154 -4.9709343910217285 -4.9709343910217285 1.7194408178329468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.978246688842773 pbc="T T T" +Au -3.27164435 -3.27164435 -0.00000000 -0.22810146 -0.23025811 0.00143350 +Au -1.69929028 -1.69928992 -1.71944082 0.22527912 0.22656418 -0.00364916 +Se 0.00000000 0.00000000 0.00000000 0.00282232 0.00369395 0.00221567 +2 +Lattice="3.2368123531341553 0.0 -0.0 0.0 3.2368123531341553 0.0 -0.0 0.0 3.2368123531341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.403032302856445 pbc="T T T" +Ga 1.61840618 1.61840618 1.61840618 -0.00113381 -0.00610547 0.00575281 +Au 0.00000000 0.00000000 0.00000000 0.00113381 0.00610547 -0.00575281 +3 +Lattice="3.187702178955078 0.0 0.0 0.0 3.187702178955078 0.0 -1.593851089477539 -1.593851089477539 4.532077789306641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.75141429901123 pbc="T T T" +Li 1.59385109 1.59385109 1.51069236 -0.00253141 0.00205833 -0.00245140 +Au 0.00000000 0.00000000 0.10853488 -0.00009113 -0.00341696 -0.04825121 +Au 0.00000000 0.00000000 2.91284966 0.00262254 0.00135861 0.05070261 +3 +Lattice="2.741833448410034 0.0 0.0 0.0 2.741833448410034 0.0 -1.370916724205017 -1.370916724205017 6.312537670135498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.883251190185547 pbc="T T T" +Tc 1.37091672 1.37091672 2.10417891 0.00167222 -0.00129206 0.00941900 +Au 0.00000000 0.00000000 0.07623817 -0.00331939 -0.00115447 0.03427313 +Au 0.00000000 0.00000000 4.13211966 0.00164716 0.00244653 -0.04369220 +2 +Lattice="-1.5057117938995361 1.5057117938995361 -2.1293985843658447 1.5057122707366943 -1.5057122707366943 -2.1293978691101074 -2.9186367988586426 -2.9186367988586426 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.433515548706055 pbc="T T T" +Hg -1.45931888 -1.45931935 -2.12939763 -0.00009476 -0.00296970 0.00217707 +Au -0.00000065 -0.00000065 0.00000060 0.00009474 0.00296971 -0.00217706 +3 +Lattice="-1.8670353889465332 1.8670353889465332 -1.593514323234558 1.8670353889465332 -1.8670353889465332 -1.593514323234558 -3.6170051097869873 -3.6170051097869873 1.593514323234558" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.179093360900879 pbc="T T T" +Au -2.52994108 -2.52994108 0.00000000 0.18148820 0.18136115 0.01467866 +Au -1.08706379 -1.08706379 -1.59351432 -0.18725425 -0.18751347 0.02740382 +O 0.00000000 0.00000000 0.00000000 0.00576595 0.00615245 -0.04208246 +3 +Lattice="3.4394359588623047 -0.0 -0.0 -0.0 3.4394359588623047 -0.0 -1.7197179794311523 -1.7197179794311523 4.436094284057617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.32058334350586 pbc="T T T" +Nb 0.00000000 0.00000000 2.95150423 -0.00729978 -0.00598444 -0.32715419 +Nb 1.71971798 1.71971798 1.48459017 0.00205699 -0.00098674 0.33716205 +Au 0.00000000 0.00000000 0.00000000 0.00524276 0.00697118 -0.01000783 +2 +Lattice="-1.7648810148239136 1.7648810148239136 -2.495918035507202 1.7648805379867554 -1.7648805379867554 -2.4959187507629395 -2.4959182739257812 -2.4959182739257812 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.196218490600586 pbc="T T T" +Tl -1.24795902 -1.24795842 -2.49591756 0.00255086 -0.00331188 -0.00008725 +Au 0.00000035 0.00000035 0.00000071 -0.00255085 0.00331188 0.00008725 +3 +Lattice="1.5773276090621948 -1.5773276090621948 1.5773276090621948 3.3054633140563965 3.3054633140563965 -0.0 -3.3054633140563965 0.0 3.3054633140563965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.21366024017334 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00011442 0.00013740 -0.00165030 +S -1.10182106 1.10182106 2.20364213 0.00237751 0.00280426 0.00131563 +S 1.10182106 2.20364213 1.10182106 -0.00249192 -0.00294165 0.00033469 +3 +Lattice="-1.7305196523666382 1.7305196523666382 -1.4169166088104248 1.7305196523666382 -1.7305196523666382 -1.4169166088104248 -7.294341564178467 -7.294341564178467 1.4169166088104248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.486568927764893 pbc="T T T" +Ar 0.00000000 0.00000000 0.00000000 0.00378551 0.00225556 0.00033298 +Au -4.56560373 -4.56560373 0.00000000 -0.01005717 -0.01041450 0.00120055 +Au -2.72873783 -2.72873783 -1.41691661 0.00627166 0.00815898 -0.00153351 +3 +Lattice="-1.9757198095321655 1.9757198095321655 -1.6148569583892822 1.9757198095321655 -1.9757198095321655 -1.6148569583892822 -7.763866424560547 -7.763866424560547 1.6148569583892822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.1380805969238281 pbc="T T T" +Au -5.17591238 -5.17591238 0.00000000 -0.00063239 0.00249384 -0.00283405 +Kr -2.71671867 -2.71671867 -1.61485696 -0.12583011 -0.12664463 0.00006715 +Kr -7.63510609 -7.63510609 -1.61485696 0.12646249 0.12415078 0.00276694 +3 +Lattice="-1.7012735605239868 1.7012735605239868 -2.4061036109924316 1.701272964477539 -1.701272964477539 -2.406104326248169 -3.6033425331115723 -3.6033432483673096 2.4061038494110107" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.580066680908203 pbc="T T T" +Nd -1.00229120 -1.00229061 -2.40610337 -0.74785757 -0.74140668 -0.01175073 +Nd -3.80216789 -3.80216742 -2.40610337 0.73685884 0.73589563 0.00951180 +Au -2.40222931 -2.40222931 0.00000068 0.01099890 0.00551110 0.00223893 +2 +Lattice="-1.818916916847229 1.818916916847229 -1.401631474494934 1.818916916847229 -1.818916916847229 -1.401631474494934 -3.52260160446167 -3.52260160446167 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.508233070373535 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 0.00428227 0.00225146 0.00209144 +Au -1.76130080 -1.76130080 -1.40163147 -0.00428227 -0.00225146 -0.00209146 +3 +Lattice="2.837602138519287 -0.0 0.0 0.0 2.837602138519287 0.0 -1.4188010692596436 -1.4188010692596436 6.043032646179199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.601009368896484 pbc="T T T" +Pt 1.41880107 1.41880107 2.01434445 -0.00069166 -0.00075545 -0.00568817 +Au 0.00000000 0.00000000 0.02925635 0.00196003 -0.00040961 -0.02925779 +Au 0.00000000 0.00000000 3.99943280 -0.00126838 0.00116505 0.03494594 +3 +Lattice="1.5242879390716553 -1.5242879390716553 1.5242879390716553 2.854313611984253 2.854313611984253 0.0 -2.854313611984253 0.0 2.854313611984253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.885787963867188 pbc="T T T" +Co -0.18929403 0.18929403 2.66502070 0.00459876 0.00124436 -0.00428875 +Co 1.71358180 1.14073181 1.71358287 -0.00275639 -0.00620298 -0.00474537 +Au -0.00000009 0.00000009 0.00000098 -0.00184238 0.00495869 0.00903410 +3 +Lattice="1.5799745321273804 -1.5799745321273804 1.5799745321273804 3.2563843727111816 3.2563843727111816 0.0 -3.2563843727111816 0.0 3.2563843727111816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37164878845215 pbc="T T T" +Ta 1.61212015 1.64426494 1.61212015 -0.01224277 -0.00820202 -0.00324919 +Au 1.31664598 -1.31664515 1.31664598 -0.00037006 -0.00224763 0.00644350 +Au 0.23118451 -0.23118369 3.48756886 0.01261277 0.01044968 -0.00319438 +2 +Lattice="3.172471284866333 0.0 -0.0 0.0 3.172471284866333 -0.0 0.0 -0.0 3.172471284866333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.532910346984863 pbc="T T T" +Pt 1.58623564 1.58623564 1.58623564 0.01017183 -0.00115696 -0.00008766 +Au 0.00000000 0.00000000 0.00000000 -0.01017183 0.00115698 0.00008767 +3 +Lattice="3.680372476577759 -0.0 -0.0 -0.0 3.680372476577759 -0.0 -1.8401862382888794 -1.8401862382888794 4.460858345031738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.259052276611328 pbc="T T T" +Y 1.84018624 1.84018624 1.48695254 -0.00284883 0.00164242 0.00324863 +Au 0.00000000 0.00000000 0.00311413 0.00048053 0.00051241 -0.02194537 +Au 0.00000000 0.00000000 2.97079110 0.00236832 -0.00215482 0.01869674 +3 +Lattice="-1.9324796199798584 1.9324796199798584 -1.5712755918502808 1.9324796199798584 -1.9324796199798584 -1.5712755918502808 -4.49411678314209 -4.49411678314209 1.5712755918502808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.489631652832031 pbc="T T T" +Au -3.00976133 -3.00976133 0.00000000 0.26973066 0.27016759 0.00262417 +Au -1.48435557 -1.48435557 -1.57127559 -0.28381535 -0.27977693 0.00170155 +Cl 0.00000000 0.00000000 0.00000000 0.01408470 0.00960936 -0.00432575 +3 +Lattice="3.2204747200012207 -3.2204747200012207 3.2204747200012207 2.534014940261841 2.534014940261841 0.0 -2.534014940261841 -0.0 2.534014940261841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.944062232971191 pbc="T T T" +Au 3.18012190 -3.18012190 3.18012190 -0.18590151 0.18328905 -0.19055729 +Au 1.34266555 -1.34266555 3.87668061 0.17821836 -0.19408238 0.19233075 +Br 1.91816378 0.61585116 1.91816378 0.00768314 0.01079338 -0.00177344 +3 +Lattice="-1.371052861213684 1.371052861213684 -1.9394934177398682 1.3710525035858154 -1.3710525035858154 -1.939494013786316 -4.1364312171936035 -4.136431694030762 1.9394936561584473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.86994171142578 pbc="T T T" +Rh -1.30370605 -1.30370569 -1.93949318 -0.09826777 -0.09934463 -0.00158288 +Rh -0.07510640 -0.07510640 0.00000055 0.08991268 0.09400126 -0.00044550 +Au -2.75762177 -2.75762177 0.00000055 0.00835508 0.00534338 0.00202835 +2 +Lattice="3.003422498703003 -0.0 -0.0 0.0 3.003422498703003 0.0 -0.0 0.0 3.003422498703003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.447332382202148 pbc="T T T" +Fe 1.50171125 1.50171125 1.50171125 0.00449711 0.00140086 0.00009540 +Au 0.00000000 0.00000000 0.00000000 -0.00449713 -0.00140085 -0.00009540 +3 +Lattice="-1.9017692804336548 1.9017692804336548 -2.689547061920166 1.901768684387207 -1.901768684387207 -2.6895477771759033 -4.290057182312012 -4.290058135986328 2.689547300338745" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.9807767868042 pbc="T T T" +Cs 1.90176868 -1.90176868 -2.68954706 -0.00320619 -0.00005479 -0.00254943 +Au -2.24758720 -2.24758720 0.00000076 -0.37155098 -0.37334883 0.00237723 +Au -2.04247093 -2.04247022 -2.68954659 0.37475717 0.37340358 0.00017224 +3 +Lattice="2.724719762802124 -2.724719762802124 2.724719762802124 2.798938035964966 2.798938035964966 0.0 -2.798938035964966 0.0 2.798938035964966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.135055541992188 pbc="T T T" +Sn 1.84121895 0.95771712 1.84121895 0.00867672 -0.00186119 -0.00080877 +Au 2.71107340 -2.71107531 2.71107340 -0.04517203 0.03909975 -0.04094602 +Au 0.89714622 -0.89714813 3.69608426 0.03649531 -0.03723855 0.04175479 +3 +Lattice="3.3028783798217773 0.0 -0.0 0.0 3.3028783798217773 -0.0 -1.6514391899108887 -1.6514391899108887 5.7253875732421875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.235167503356934 pbc="T T T" +Sc 0.00000000 0.00000000 4.02299213 -0.00158968 0.00565018 -0.34385186 +Sc 1.65143931 1.65143931 1.70239544 -0.00062775 0.00833705 0.34222990 +Au 0.00000000 0.00000000 0.00000000 0.00221743 -0.01398723 0.00162197 +3 +Lattice="2.7432398796081543 -0.0 0.0 0.0 2.7432398796081543 0.0 -1.3716199398040771 -1.3716199398040771 5.821269512176514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.431285858154297 pbc="T T T" +Ru 0.00000000 0.00000000 3.72711015 0.00134860 -0.00452722 -0.16007715 +Ru 1.37161994 1.37161994 2.09415936 -0.00330801 0.00419958 0.15650293 +Au 1.37161994 1.37161994 5.82126951 0.00195947 0.00032762 0.00357417 +3 +Lattice="-2.3632805347442627 2.3632805347442627 -1.5876655578613281 2.3632805347442627 -2.3632805347442627 -1.5876655578613281 -3.4243435859680176 -3.4243435859680176 1.5876655578613281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.016952514648438 pbc="T T T" +Au -2.46575093 -2.46575093 0.00000000 0.12140387 0.11807770 0.02101661 +Au -0.95859271 -0.95859271 -1.58766556 -0.11514115 -0.12081820 0.02394796 +C 0.00000000 0.00000000 0.00000000 -0.00626276 0.00274049 -0.04496457 +3 +Lattice="2.98836350440979 0.0 -0.0 0.0 2.98836350440979 -0.0 -1.494181752204895 -1.494181752204895 5.559423446655273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.995651245117188 pbc="T T T" +Ti 0.00000000 0.00000000 3.69031835 -0.00560307 -0.00299346 0.05012582 +Ti 1.49418175 1.49418175 1.86910510 0.00401027 0.00327811 -0.04677479 +Au 0.00000000 0.00000000 0.00000000 0.00159281 -0.00028465 -0.00335104 +3 +Lattice="3.7027199268341064 0.0 -0.0 0.0 3.7027199268341064 0.0 -1.8513599634170532 -1.8513599634170532 4.224729061126709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.129990577697754 pbc="T T T" +Sn 1.85135996 1.85135996 1.40824330 0.00387050 -0.00317173 0.00047716 +Au 1.85135996 1.85135996 4.21260738 -0.00319876 0.00253898 -0.01312373 +Au 0.00000000 0.00000000 2.82860827 -0.00067174 0.00063276 0.01264655 +2 +Lattice="3.1274406909942627 -0.0 0.0 0.0 3.1274406909942627 -0.0 -0.0 -0.0 3.1274406909942627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.098072052001953 pbc="T T T" +Os 1.56372035 1.56372035 1.56372035 0.00067646 -0.00565265 -0.00157094 +Au 0.00000000 0.00000000 0.00000000 -0.00067648 0.00565261 0.00157097 +2 +Lattice="2.8536112308502197 0.0 -0.0 0.0 2.8536112308502197 -0.0 0.0 -0.0 2.8536112308502197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.3371000289917 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00924341 -0.00761721 0.02142142 +N 1.42680562 1.42680562 1.42680562 -0.00924338 0.00761728 -0.02142142 +2 +Lattice="3.139237403869629 0.0 0.0 0.0 3.139237403869629 -0.0 0.0 -0.0 3.139237403869629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.257904052734375 pbc="T T T" +Ir 1.56961870 1.56961870 1.56961870 0.00123975 -0.03299424 0.00653795 +Au 0.00000000 0.00000000 0.00000000 -0.00123969 0.03299430 -0.00653790 +3 +Lattice="-1.8037400245666504 1.8037400245666504 -1.4942052364349365 1.8037400245666504 -1.8037400245666504 -1.4942052364349365 -6.867584228515625 -6.867584228515625 1.4942052364349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.585859298706055 pbc="T T T" +Au -4.27613592 -4.27613592 0.00000000 -0.06945376 -0.07163990 0.00156433 +Au -2.59144831 -2.59144831 -1.49420524 0.06455673 0.06654643 -0.00208314 +Kr 0.00000000 0.00000000 0.00000000 0.00489706 0.00509349 0.00051904 +2 +Lattice="-1.511378288269043 1.511378288269043 -2.137458086013794 1.5113778114318848 -1.5113778114318848 -2.1374588012695312 -2.1375768184661865 -2.1375768184661865 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.036408424377441 pbc="T T T" +Mn 0.00000000 0.00000000 0.00000000 0.00823620 0.00960087 0.00086393 +Au -1.06878865 -1.06878817 -2.13745832 -0.00823621 -0.00960087 -0.00086387 +3 +Lattice="1.6749417781829834 -1.6749417781829834 1.6749417781829834 3.5421457290649414 3.5421457290649414 -0.0 -3.5421457290649414 -0.0 3.5421457290649414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.941908359527588 pbc="T T T" +Na -0.10395203 0.10395203 3.43819332 -0.00845959 0.00495788 -0.00576863 +Na 1.77889407 1.76325166 1.77889383 0.00792669 -0.00748770 0.00668328 +Au 0.00000010 -0.00000010 -0.00000021 0.00053287 0.00252980 -0.00091466 +3 +Lattice="-1.702439546585083 1.702439546585083 -2.4105238914489746 1.7024390697479248 -1.7024390697479248 -2.410524606704712 -4.6125922203063965 -4.612592697143555 2.410524368286133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.77645492553711 pbc="T T T" +Pb -3.28829741 -3.28829741 0.00000000 -0.03559755 -0.03792315 0.00006715 +Pb -1.32429540 -1.32429492 -2.41052437 0.03771647 0.03811753 0.00023550 +Au 0.00000000 0.00000000 0.00000000 -0.00211891 -0.00019438 -0.00030264 +3 +Lattice="-1.384839415550232 1.384839415550232 -1.9638136625289917 1.384839415550232 -1.384839415550232 -1.9638136625289917 -5.11946964263916 -5.11946964263916 1.9638136625289917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.968974113464355 pbc="T T T" +As -1.82593870 -1.82593870 -1.96381450 -0.03502604 -0.03608140 0.00196693 +As -5.00002003 -5.00002003 -1.96381450 0.03748132 0.03825642 -0.00018724 +Au -3.41297936 -3.41297936 -0.00000083 -0.00245531 -0.00217508 -0.00177969 +3 +Lattice="-1.3706836700439453 1.3706836700439453 -1.938915729522705 1.370683193206787 -1.370683193206787 -1.9389163255691528 -4.464005947113037 -4.464006423950195 1.9389159679412842" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.887033462524414 pbc="T T T" +Tc 0.00000000 0.00000000 0.00000000 0.00173753 -0.00038752 0.00097715 +Au -3.02978063 -3.02978063 0.00000000 -0.02873215 -0.02346139 0.00268057 +Au -1.43422556 -1.43422508 -1.93891597 0.02699459 0.02384892 -0.00365788 +3 +Lattice="-1.675161361694336 1.675161361694336 -1.3673532009124756 1.675161361694336 -1.675161361694336 -1.3673532009124756 -7.340758800506592 -7.340758800506592 1.3673532009124756" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.1392927169799805 pbc="T T T" +Au -4.61820602 -4.61820602 0.00000000 -0.03437182 -0.03676032 -0.00133058 +Au -2.72255301 -2.72255301 -1.36735320 0.03967176 0.04013835 -0.00106796 +Ne 1.67516136 -1.67516136 -1.36735320 -0.00529994 -0.00337802 0.00239853 +3 +Lattice="-1.9119677543640137 1.9119677543640137 -2.70395827293396 1.911967158317566 -1.911967158317566 -2.7039589881896973 -3.2504425048828125 -3.2504429817199707 2.703958749771118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.205928802490234 pbc="T T T" +Dy -1.19145453 -1.19145393 -2.70395803 0.01679789 0.00721322 -0.00763435 +Dy -3.14246917 -3.14246845 -2.70395803 0.00112655 -0.01377276 0.00111914 +Au -2.16696167 -2.16696167 0.00000076 -0.01792446 0.00655954 0.00651521 +3 +Lattice="1.8607304096221924 -1.8607304096221924 1.8607304096221924 3.3167402744293213 3.3167402744293213 -0.0 -3.3167402744293213 0.0 3.3167402744293213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.61619758605957 pbc="T T T" +Dy 1.72582400 1.59091699 1.72582400 0.01409914 0.01089925 -0.00566065 +Au 1.55060971 -1.55060899 1.55060971 -0.01212839 -0.00791974 0.00486817 +Au 0.44502848 -0.44502780 3.76176882 -0.00197072 -0.00297952 0.00079249 +3 +Lattice="2.7802274227142334 0.0 0.0 0.0 2.7802274227142334 0.0 -1.3901137113571167 -1.3901137113571167 5.828713893890381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.651670455932617 pbc="T T T" +Os 0.00000000 0.00000000 3.73185921 0.01344053 -0.00657214 0.45065692 +Os 1.39011371 1.39011371 2.09685493 -0.01902413 0.00705931 -0.46790817 +Au 0.00000000 0.00000000 0.00000000 0.00558357 -0.00048724 0.01725131 +3 +Lattice="-1.3096355199813843 1.3096355199813843 -1.8519076108932495 1.3096351623535156 -1.3096351623535156 -1.8519082069396973 -3.829636812210083 -3.829637050628662 1.8519078493118286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.462806701660156 pbc="T T T" +Fe -1.12205541 -1.12205493 -1.85190737 0.00874470 0.00255539 0.00434577 +Fe -0.15449288 -0.15449288 0.00000052 -0.00846030 -0.00566833 -0.00172280 +Au -2.55309248 -2.55309248 0.00000052 -0.00028440 0.00311291 -0.00262302 +3 +Lattice="-2.586193323135376 2.586193323135376 -1.9022756814956665 2.586193323135376 -2.586193323135376 -1.9022756814956665 -4.292916774749756 -4.292916774749756 1.9022756814956665" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.866126537322998 pbc="T T T" +Au -2.86194491 -2.86194491 0.00000000 -0.00047328 -0.00025460 0.00054722 +Br -1.65947878 -1.65947878 -1.90227568 -0.16536832 -0.16498700 0.00006453 +Br -4.06441069 -4.06441069 -1.90227568 0.16584156 0.16524157 -0.00061175 +2 +Lattice="3.175201892852783 0.0 0.0 0.0 3.175201892852783 0.0 0.0 0.0 3.175201892852783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.548483848571777 pbc="T T T" +Al 1.58760095 1.58760095 1.58760095 0.00198387 -0.01335296 0.00528332 +Au 0.00000000 0.00000000 0.00000000 -0.00198387 0.01335294 -0.00528332 +3 +Lattice="1.598497748374939 -1.598497748374939 1.598497748374939 3.4064102172851562 3.4064102172851562 -0.0 -3.4064102172851562 -0.0 3.4064102172851562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.719053268432617 pbc="T T T" +Na 1.66830337 1.73810816 1.66830337 -0.00032851 -0.00456679 0.00110713 +Au 1.33208215 -1.33208084 1.33208215 -0.00095766 0.00097397 -0.00040787 +Au 0.19661213 -0.19661076 3.60302234 0.00128618 0.00359281 -0.00069925 +2 +Lattice="-1.8585485219955444 1.8585485219955444 -2.628364086151123 1.8585479259490967 -1.8585479259490967 -2.6283650398254395 -2.6283531188964844 -2.6283531188964844 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.679283142089844 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00242791 0.01861300 0.00549365 +Au -1.31417692 -1.31417632 -2.62836456 -0.00242792 -0.01861300 -0.00549364 +3 +Lattice="2.4835867881774902 0.0 -0.0 0.0 2.4835867881774902 -0.0 -1.2417933940887451 -1.2417933940887451 10.00866985321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.796697616577148 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00028236 0.00162561 0.00737228 +S 0.00000000 0.00000000 6.78318024 -0.00015013 -0.00136387 0.03170862 +S 1.24179339 1.24179339 3.22548985 0.00043246 -0.00026181 -0.03908091 +3 +Lattice="2.930936098098755 -2.930936098098755 2.930936098098755 2.752868413925171 2.752868413925171 -0.0 -2.752868413925171 -0.0 2.752868413925171" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.89889669418335 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00067390 0.00014330 0.01652314 +Cl 1.27728665 -1.27728665 4.03015518 -0.15475111 0.15270889 -0.15650396 +Cl 1.65364945 1.09921896 1.65364945 0.15542501 -0.15285219 0.13998079 +2 +Lattice="1.9914922714233398 0.0 1.9914922714233398 1.9914922714233398 -1.9914922714233398 -0.0 3.9665050506591797 1.9750126600265503 -1.9750126600265503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.437821388244629 pbc="T T T" +Pd 0.00000000 0.00000000 0.00000000 0.00045915 -0.00007440 -0.00159504 +Au 3.97474480 -0.00823981 0.00823981 -0.00045915 0.00007440 0.00159504 +3 +Lattice="2.4665398597717285 -0.0 2.4665398597717285 2.4665398597717285 0.0 -2.4665398597717285 -2.4665398597717285 6.263272762298584 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261256217956543 pbc="T T T" +Bi 2.46653914 5.99375916 0.00000000 0.00027402 -0.12455106 0.00301345 +Bi 2.46653914 2.35727382 0.00000000 -0.00136043 0.12094262 0.00029881 +Au -0.00000070 4.17551661 0.00000000 0.00108640 0.00360842 -0.00331226 +3 +Lattice="-2.0024940967559814 -0.0 -2.0024940967559814 0.0 -3.774373769760132 0.0 -3.0983190536499023 1.887186884880066 5.100813388824463" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.987422943115234 pbc="T T T" +Hg -2.45011353 -1.88718629 0.44761994 -0.03285628 0.00207653 0.03711319 +Hg -5.01846933 -1.88718629 3.01597595 0.03563285 0.00003175 -0.03615274 +Au -2.73304439 0.00000055 2.73304486 -0.00277658 -0.00210828 -0.00096050 +2 +Lattice="2.021496534347534 0.0 2.021496534347534 2.021496534347534 -2.021496534347534 -0.0 4.361557483673096 2.3400611877441406 -2.3400611877441406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.028285980224609 pbc="T T T" +Au 4.20227528 0.15928233 -0.15928233 -0.00430042 -0.00573427 0.00392851 +Se 0.00000000 0.00000000 0.00000000 0.00430039 0.00573425 -0.00392850 +2 +Lattice="2.7671077251434326 -8.700000080352766e-07 2.767108201980591 2.767108201980591 -2.7671077251434326 -8.700000080352766e-07 3.6894772052764893 0.9223700165748596 -0.9223687052726746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.913605690002441 pbc="T T T" +Sc 0.00000000 0.00000000 0.00000000 0.00458740 0.00614381 0.00180230 +Au 4.61184645 -0.92236930 0.92236930 -0.00458740 -0.00614382 -0.00180231 +3 +Lattice="-2.6400034427642822 -0.0 -2.6400034427642822 2.6400034427642822 -2.6400034427642822 0.0 -3.2860352993011475 -3.2860352993011475 3.2860352993011475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.877257347106934 pbc="T T T" +Pr 0.12811783 0.12811783 -0.12811783 -0.85275608 -0.84142053 0.85701436 +Pr -1.43880641 -4.07880974 1.43880641 0.85325402 0.84218884 -0.84991765 +Au -1.97534597 -1.97534597 -0.66465741 -0.00049790 -0.00076826 -0.00709664 +3 +Lattice="-2.5341291427612305 -0.0 -2.5341291427612305 2.5341291427612305 -2.5341291427612305 0.0 -3.220097541809082 -3.220097541809082 3.220097541809082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.946382522583008 pbc="T T T" +Au -1.87769115 -1.87769115 -0.65643728 0.18964410 0.18237343 -0.18471295 +Au 2.49374604 -2.57451224 0.04038388 -0.19047070 -0.18393336 0.18706274 +Br -1.30202138 -3.83615041 1.30202210 0.00082659 0.00155991 -0.00234981 +3 +Lattice="1.8619494438171387 -0.0 1.8619494438171387 1.8619494438171387 -0.0 -1.8619494438171387 -1.8619494438171387 10.301955223083496 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.2183122634887695 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00393515 -0.00435091 -0.00347841 +Ne 1.86194944 3.68876529 0.00000000 -0.00198847 0.00159911 0.00167326 +Ne 0.00000000 6.61318970 0.00000000 -0.00194668 0.00275180 0.00180514 +3 +Lattice="-2.3308093547821045 -0.0 -2.3308093547821045 2.3308093547821045 -2.3308093547821045 -0.0 -3.3450753688812256 -3.3450753688812256 3.3450753688812256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.393755912780762 pbc="T T T" +As -1.45311499 -3.78392339 1.45311499 -0.00113503 0.00061929 0.00224203 +Au -1.92039025 -1.92038929 -0.41041902 0.15941134 0.15257137 -0.15637976 +Au -3.31664920 -3.31664801 3.31664920 -0.15827629 -0.15319067 0.15413767 +3 +Lattice="1.93966543674469 -0.0 1.93966543674469 1.93966543674469 -0.0 -1.93966543674469 -1.93966543674469 6.318491458892822 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.206378936767578 pbc="T T T" +Os 0.00000000 4.21232748 0.00000000 -0.00202643 -0.00062857 -0.00629497 +Au 1.93966544 6.24974585 0.00000000 0.00277758 -0.04119378 0.00351455 +Au 1.93966544 2.17490864 0.00000000 -0.00075114 0.04182234 0.00278041 +2 +Lattice="1.987207293510437 -0.0 1.987207293510437 1.987207293510437 -1.987207293510437 0.0 3.766042470932007 1.7788351774215698 -1.7788351774215698" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.323177337646484 pbc="T T T" +Cu 0.00000000 0.00000000 0.00000000 0.00335917 0.00003775 -0.00280301 +Au 3.87022853 -0.10418607 0.10418607 -0.00335918 -0.00003774 0.00280301 +3 +Lattice="-2.1168582439422607 0.0 -2.1168582439422607 2.1168582439422607 -2.1168582439422607 -0.0 -2.365609884262085 -2.365609884262085 2.365609884262085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.950788497924805 pbc="T T T" +B -1.97134054 -1.97134054 1.97134054 0.00412960 -0.01945594 -0.00674104 +B -1.26572108 -3.38257933 1.26572108 -0.01085322 0.00541464 -0.00784434 +Au -1.49415493 -1.49415493 -0.62270325 0.00672364 0.01404133 0.01458533 +3 +Lattice="-1.7879478931427002 0.0 -1.7879478931427002 -0.0 -2.5285403728485107 0.0 -2.437640905380249 1.2642701864242554 4.225588798522949" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.63595962524414 pbc="T T T" +Au -2.00451231 -1.26427019 0.21656477 -0.02145905 -0.01314714 0.01209481 +C -3.53206468 -1.26427019 1.74411714 1.31198883 -0.01216186 -1.32039523 +C -2.91460085 0.00000000 2.91460133 -1.29052973 0.02530861 1.30830026 +3 +Lattice="-3.245195150375366 0.0 -3.245195150375366 -0.0 -4.589395523071289 -0.0 -1.546961784362793 2.2946977615356445 4.79215669631958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.971569061279297 pbc="T T T" +Cs -2.11303973 0.00000000 2.11304021 0.00092837 -0.00231900 -0.00378640 +Au -2.80280256 -2.29469776 -0.44239205 0.25367406 0.00493379 -0.25389963 +Au -4.66847229 -2.29469776 1.42327750 -0.25460243 -0.00261479 0.25768605 +3 +Lattice="2.033280611038208 -0.0 2.033280611038208 2.033280611038208 0.0 -2.033280611038208 -2.033280611038208 4.877089977264404 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.137699127197266 pbc="T T T" +Au 2.03327990 4.67565250 0.00000000 -0.00561371 -0.04947275 0.00482209 +Au 2.03327990 1.82713485 0.00000000 -0.00200082 0.04649931 0.00736326 +N -0.00000058 3.25139380 0.00000000 0.00761453 0.00297329 -0.01218535 +2 +Lattice="2.1453640460968018 -0.0 2.1453640460968018 2.1453640460968018 -0.0 -2.1453640460968018 -0.0 4.088609218597412 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.562552452087402 pbc="T T T" +Zr 2.14536333 2.04430461 0.00000000 -0.00065342 0.00361823 -0.00332552 +Au -0.00000061 0.00000000 0.00000000 0.00065336 -0.00361824 0.00332552 +3 +Lattice="2.9364633560180664 0.0 2.9364633560180664 2.9364633560180664 0.0 -2.9364633560180664 -2.9364633560180664 8.258028984069824 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.203697204589844 pbc="T T T" +Rb 2.93646264 1.92131114 0.00000000 0.00165075 -0.09654129 -0.00261581 +Rb -0.00000083 6.33671761 0.00000000 -0.00080861 0.10334978 0.00151373 +Au -0.00000083 0.00000000 0.00000000 -0.00084214 -0.00680849 0.00110208 +3 +Lattice="-1.968990445137024 0.0 -1.968990445137024 1.968990445137024 -1.968990445137024 0.0 -4.019896507263184 -4.019896507263184 4.019896507263184" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55729866027832 pbc="T T T" +Pt -4.00624275 -4.00624275 4.00624275 0.10688867 0.10858859 -0.10899783 +Pt -2.03725529 -4.00624561 2.03725529 -0.10493496 -0.10574710 0.10331328 +Au -1.99629581 -1.99629581 0.02730537 -0.00195371 -0.00284149 0.00568451 +3 +Lattice="-1.9274684190750122 -0.0 -1.9274684190750122 -0.0 -4.005782604217529 0.0 -2.0911855697631836 2.0028913021087646 4.018653869628906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.166746139526367 pbc="T T T" +Ru -2.03661275 0.00000000 2.03661275 0.00453557 -0.01326027 -0.01149824 +Au -2.00459003 -2.00289130 0.07712146 0.05863686 0.00454835 -0.05448141 +Au -3.99610400 -2.00289130 2.06863570 -0.06317243 0.00871189 0.06597970 +3 +Lattice="1.8683198690414429 -0.0 1.8683198690414429 1.8683198690414429 0.0 -1.8683198690414429 -1.8683198690414429 5.312691688537598 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.138452529907227 pbc="T T T" +Co 1.86831939 1.95876753 0.00000000 -0.00342011 -0.18331434 0.00082466 +Co -0.00000053 3.35392427 0.00000000 0.00019671 0.17439061 0.00098906 +Au -0.00000053 0.00000000 0.00000000 0.00322354 0.00892380 -0.00181371 +2 +Lattice="2.585653305053711 -8.12999985555507e-07 2.585653781890869 2.585653781890869 -2.585653305053711 -8.12999985555507e-07 3.447538375854492 0.8618855476379395 -0.8618842959403992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.314075469970703 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 -0.00060689 0.00025582 0.00751711 +Au 4.30942297 -0.86188430 0.86188430 0.00060692 -0.00025581 -0.00751713 +2 +Lattice="2.318692684173584 -7.2900002123788e-07 2.318693161010742 2.318693161010742 -2.318692684173584 -7.2900002123788e-07 3.091590642929077 0.7728981375694275 -0.7728970646858215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.821624755859375 pbc="T T T" +B 0.00000000 0.00000000 0.00000000 0.02055348 -0.01972649 0.00962872 +Au 3.86448836 -0.77289766 0.77289766 -0.02055347 0.01972651 -0.00962873 +3 +Lattice="-2.628417491912842 -0.0 -2.628417491912842 -0.0 -3.717114210128784 0.0 -1.9361052513122559 1.858557105064392 4.564522743225098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.894368171691895 pbc="T T T" +Pr -2.16687536 0.00000000 2.16687536 0.00204580 0.00635941 0.00712660 +Au -2.38094902 -1.85855711 -0.24746855 -0.01587785 -0.00400373 0.01348475 +Au -4.58121920 -1.85855711 1.95280170 0.01383205 -0.00235566 -0.02061135 +2 +Lattice="2.915529489517212 -9.159999763141968e-07 2.91552996635437 2.91552996635437 -2.915529489517212 -9.159999763141968e-07 3.8873281478881836 0.9717991352081299 -0.9717977643013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.811045169830322 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 -0.00197668 -0.00125755 -0.01094241 +Au 4.85919380 -0.97186565 0.97186565 0.00197667 0.00125755 0.01094242 +2 +Lattice="1.9005756378173828 0.0 1.9005756378173828 1.9005756378173828 -0.0 -1.9005756378173828 0.0 4.225358963012695 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.979558944702148 pbc="T T T" +Tc 1.90057504 2.11267972 0.00000000 -0.00251212 0.00265864 -0.00654150 +Au -0.00000054 0.00000027 0.00000000 0.00251210 -0.00265865 0.00654149 +2 +Lattice="2.025005578994751 0.0 2.025005578994751 2.025005578994751 -2.025005578994751 -0.0 5.604693412780762 3.57968807220459 -3.57968807220459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.7503223419189453 pbc="T T T" +Ar 0.00000000 0.00000000 0.00000000 -0.00189205 -0.00318760 0.00179491 +Au 4.82735252 0.77734125 -0.77734125 0.00189206 0.00318763 -0.00179492 +2 +Lattice="2.4065356254577637 -0.0 2.4065356254577637 2.4065356254577637 -2.4065356254577637 0.0 3.953731060028076 1.5471954345703125 -1.5471954345703125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.105890274047852 pbc="T T T" +Hf 0.00000000 0.00000000 0.00000000 -0.00283067 0.01573766 -0.00177511 +Au 4.38340139 -0.42967016 0.42967016 0.00283067 -0.01573768 0.00177511 +3 +Lattice="2.014719247817993 -0.0 2.014719247817993 2.014719247817993 -0.0 -2.014719247817993 -2.014719247817993 5.046418190002441 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.660988807678223 pbc="T T T" +B 0.00000000 3.36427832 0.00000000 -0.00086318 0.00037769 -0.00544077 +Au 2.01471925 4.76322556 0.00000000 0.00286862 0.04077142 0.00180407 +Au 2.01471925 1.96533096 0.00000000 -0.00200547 -0.04114908 0.00363669 +3 +Lattice="-1.942931890487671 -0.0 -1.942931890487671 1.942931890487671 -1.942931890487671 0.0 -3.963940382003784 -3.963940382003784 3.963940382003784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.769775390625 pbc="T T T" +Os -3.88758206 -3.88758206 3.88758206 -0.02649818 -0.02872121 0.02837064 +Os -2.07134080 -4.01427269 2.07134080 0.02643607 0.03108719 -0.03751925 +Au -1.96895730 -1.96895730 0.02602539 0.00006214 -0.00236607 0.00914866 +3 +Lattice="2.0110323429107666 0.0 2.0110323429107666 2.0110323429107666 0.0 -2.0110323429107666 -2.0110323429107666 6.079605579376221 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.64461898803711 pbc="T T T" +P 0.00000000 4.05307102 0.00000000 0.00280400 0.00291645 -0.00244823 +Au 2.01103210 6.00586319 0.00000000 0.00085254 -0.10986248 0.00129140 +Au 2.01103210 2.10027885 0.00000000 -0.00365654 0.10694602 0.00115684 +3 +Lattice="-1.930506944656372 -0.0 -1.930506944656372 1.930506944656372 -1.930506944656372 -0.0 -3.9188342094421387 -3.9188342094421387 3.9188342094421387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.479320526123047 pbc="T T T" +Ru -3.83937573 -5.76988220 1.90886950 -0.02079894 -0.02409430 0.01939511 +Ru -2.04851127 -3.97901773 2.04851198 0.02466893 0.02666098 -0.02496757 +Au -1.94977999 -1.94977939 0.01927358 -0.00386992 -0.00256667 0.00557244 +3 +Lattice="2.0354080200195312 0.0 2.0354080200195312 2.0354080200195312 0.0 -2.0354080200195312 -2.0354080200195312 4.948277473449707 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.552456855773926 pbc="T T T" +Au 2.03540754 4.72010803 0.00000000 0.00332563 0.15220857 0.00512747 +Au 2.03540754 1.87759471 0.00000000 -0.00007381 -0.13917053 0.00517670 +C -0.00000058 3.29885125 0.00000000 -0.00325187 -0.01303813 -0.01030415 +2 +Lattice="2.8127353191375732 -8.83999973666505e-07 2.8127357959747314 2.8127357959747314 -2.8127353191375732 -8.83999973666505e-07 3.7503139972686768 0.9375790953636169 -0.9375777840614319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.033527851104736 pbc="T T T" +In 0.00000000 0.00000000 0.00000000 0.00080914 0.00500888 0.00072416 +Au 4.68789244 -0.93757856 0.93757856 -0.00080913 -0.00500888 -0.00072416 +2 +Lattice="1.9506374597549438 -0.0 1.9506374597549438 1.9506374597549438 -1.9506374597549438 0.0 3.9340922832489014 1.9834548234939575 -1.9834548234939575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.430811882019043 pbc="T T T" +V 0.00000000 0.00000000 0.00000000 0.01291107 0.01505990 -0.01475245 +Au 3.91768360 0.01640868 -0.01640868 -0.01291102 -0.01505989 0.01475243 +3 +Lattice="-2.6057276725769043 -0.0 -2.6057276725769043 2.6057276725769043 -2.6057276725769043 -0.0 -2.5300514698028564 -2.5300514698028564 2.5300514698028564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.149170875549316 pbc="T T T" +Au -1.71192634 -1.71192598 -0.89380062 0.01096591 0.00327214 0.01523197 +S -2.69523144 -0.08950344 -2.51622319 -0.26129472 -0.26736060 0.24684611 +S -0.72862124 -3.33434868 0.72862202 0.25032884 0.26408839 -0.26207805 +3 +Lattice="-1.9729324579238892 0.0 -1.9729324579238892 -0.0 -3.9229962825775146 0.0 -1.9769724607467651 1.9614981412887573 3.9499049186706543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.939430236816406 pbc="T T T" +Pd -3.94340444 -1.96149981 1.97047567 0.01930221 -0.00345759 -0.01963558 +Pd -1.98212278 -0.00000170 1.98212647 -0.01874506 -0.00009132 0.01676824 +Au -1.97427738 -1.96149981 0.00134855 -0.00055715 0.00354890 0.00286735 +2 +Lattice="2.0161447525024414 0.0 2.0161447525024414 2.0161447525024414 -2.0161447525024414 -0.0 3.8453402519226074 1.8291953802108765 -1.8291953802108765" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.654909610748291 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 0.00229366 0.00427324 -0.00241440 +Au 3.93881488 -0.09347474 0.09347474 -0.00229367 -0.00427325 0.00241440 +3 +Lattice="2.418949604034424 0.0 2.418949604034424 2.418949604034424 0.0 -2.418949604034424 -2.418949604034424 4.160419464111328 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.808914661407471 pbc="T T T" +Au 2.41894889 4.20229673 0.00000000 0.00143468 -0.19333775 0.00704364 +Au 2.41894889 1.34492958 0.00000000 -0.00570685 0.21087730 0.00418210 +He -0.00000068 2.77361321 0.00000000 0.00427216 -0.01753956 -0.01122571 +3 +Lattice="-2.244002342224121 -0.0 -2.244002342224121 2.244002342224121 -2.244002342224121 0.0 -3.3191261291503906 -3.3191261291503906 3.3191261291503906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.471412658691406 pbc="T T T" +Si -1.46474898 -3.70875072 1.46474922 0.00424554 -0.00096065 -0.00420526 +Au -1.94434679 -1.94434619 -0.29965532 0.21801248 0.22067425 -0.21325418 +Au -3.22915339 -3.22915292 3.22915387 -0.22225799 -0.21971364 0.21745934 +2 +Lattice="2.393453598022461 -9.999999717180685e-10 2.393453598022461 2.393453598022461 -2.393453598022461 9.999999717180685e-10 5.400846004486084 3.007392406463623 -3.007392406463623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3933002948760986 pbc="T T T" +Au 5.09387541 0.30696943 -0.30696943 -0.00250836 -0.00327055 0.00345390 +Xe -0.00000133 0.00000002 -0.00000002 0.00250840 0.00327069 -0.00345388 +3 +Lattice="2.628481388092041 -0.0 2.628481388092041 2.628481388092041 0.0 -2.628481388092041 -2.628481388092041 4.596843719482422 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.89337158203125 pbc="T T T" +Pr 0.00000000 3.06456184 0.00000000 0.00621877 0.00093713 0.00265173 +Au 2.62848139 4.62040710 0.00000000 -0.00519653 -0.01971684 0.00117635 +Au 2.62848139 1.50871634 0.00000000 -0.00102223 0.01877970 -0.00382808 +3 +Lattice="2.4093339443206787 0.0 2.4093339443206787 2.4093339443206787 -0.0 -2.4093339443206787 -2.4093339443206787 6.51939582824707 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.77718734741211 pbc="T T T" +Pb 2.40933323 6.21939325 0.00000000 0.00254776 -0.05568674 0.00209639 +Pb 2.40933323 2.47313380 0.00000000 -0.00001016 0.05671068 0.00141506 +Au -0.00000068 4.34626389 0.00000000 -0.00253760 -0.00102394 -0.00351145 +3 +Lattice="2.6673574447631836 0.0 2.6673574447631836 2.6673574447631836 0.0 -2.6673574447631836 -2.6673574447631836 5.932740688323975 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.031966209411621 pbc="T T T" +Rb 0.00000000 3.95516038 0.00000000 0.00037230 -0.00594661 -0.00265260 +Au 0.00000000 0.80799103 0.00000000 0.00186996 -0.24255857 0.00185692 +Au 2.66735744 1.16958892 0.00000000 -0.00224227 0.24850519 0.00079567 +3 +Lattice="-1.9481195211410522 -0.0 -1.9481195211410522 1.9481195211410522 -1.9481195211410522 -0.0 -4.174371242523193 -4.174371242523193 4.174371242523193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.953693389892578 pbc="T T T" +Mo -4.17054272 -4.17054272 4.17054272 0.40455073 0.41537464 -0.41040400 +Mo -2.13736963 -4.08548927 2.13736963 -0.40036863 -0.41009375 0.40144631 +Au -2.04083037 -2.04083037 0.09271074 -0.00418204 -0.00528082 0.00895771 +3 +Lattice="-2.6022701263427734 -0.0 -2.6022701263427734 -0.0 -3.6801657676696777 -0.0 -1.8533046245574951 1.8400828838348389 4.4555745124816895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.258522987365723 pbc="T T T" +Y -2.10295939 0.00000000 2.10295939 0.00079468 0.00306470 -0.00402734 +Au -2.35464382 -1.84008288 -0.24762625 0.01553467 -0.00109838 -0.01387027 +Au -4.45354509 -1.84008288 1.85127497 -0.01632940 -0.00196631 0.01789761 +3 +Lattice="-3.2559874057769775 0.0 -3.2559874057769775 3.2559874057769775 -3.2559874057769775 0.0 -1.7493137121200562 -1.7493137121200562 1.7493137121200562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.019048690795898 pbc="T T T" +In -0.08087976 -3.33686566 0.08087976 0.00768403 -0.00389937 -0.00033040 +Au -1.68075788 -1.68075645 -1.57522953 0.05205877 0.05763463 -0.05167083 +Au 0.01232466 0.01232605 -0.01232466 -0.05974279 -0.05373526 0.05200123 +3 +Lattice="2.172762632369995 0.0 2.172762632369995 2.172762632369995 0.0 -2.172762632369995 -2.172762632369995 5.750576496124268 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.12248420715332 pbc="T T T" +Au 0.00000000 0.06553729 0.00000000 -0.00026608 0.09535709 -0.00765734 +Au 2.17276263 1.85132360 0.00000000 -0.00287865 -0.09603292 0.00460592 +Cl 0.00000000 3.83371878 0.00000000 0.00314474 0.00067580 0.00305140 +3 +Lattice="2.5045993328094482 0.0 2.5045993328094482 2.5045993328094482 0.0 -2.5045993328094482 -2.5045993328094482 4.998898029327393 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.512038230895996 pbc="T T T" +Pr 2.50459862 1.86724055 0.00000000 0.00140286 -0.65907443 0.00415500 +Pr -0.00000071 3.13165450 0.00000000 -0.00821572 0.66387802 0.00349142 +Au -2.50460005 4.99889660 0.00000000 0.00681286 -0.00480360 -0.00764641 +3 +Lattice="2.595857620239258 -0.0 2.595857620239258 2.595857620239258 -0.0 -2.595857620239258 -2.595857620239258 4.524715900421143 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.766743659973145 pbc="T T T" +Dy 0.00000000 3.01647687 0.00000000 0.00022531 0.01466555 -0.00089638 +Au 2.59585762 4.53826284 0.00000000 -0.00237328 -0.02759217 0.00548565 +Au 2.59585762 1.49469078 0.00000000 0.00214796 0.01292663 -0.00458928 +2 +Lattice="2.7423946857452393 -0.0 2.7423946857452393 2.7423946857452393 -0.0 -2.7423946857452393 0.0 3.901195526123047 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.4745055437088013 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00188900 -0.01628181 0.00551288 +Xe 2.74239469 1.95059776 0.00000000 -0.00188897 0.01628182 -0.00551284 +3 +Lattice="-2.6166179180145264 -0.0 -2.6166179180145264 0.0 -3.7002978324890137 -0.0 -1.936332106590271 1.8501489162445068 4.552949905395508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.393755912780762 pbc="T T T" +Nd -2.16309428 0.00000000 2.16309428 -0.00779357 -0.00114198 0.00424511 +Au -2.37257981 -1.85014892 -0.24403808 0.09036887 0.00020389 -0.08772901 +Au -4.57022667 -1.85014892 1.95360899 -0.08257526 0.00093808 0.08348392 +3 +Lattice="-2.5283541679382324 -0.0 -2.5283541679382324 -0.0 -3.5749316215515137 0.0 -2.7993428707122803 1.7874658107757568 5.327696800231934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.701700210571289 pbc="T T T" +Sm -0.08535763 0.00000000 0.08535763 -0.00968371 0.00305977 0.00957010 +Sm -2.62365484 0.00000000 2.62365484 0.00603815 -0.00114969 -0.01080853 +Au -2.61868334 -1.78746581 0.09032920 0.00364556 -0.00191008 0.00123841 +3 +Lattice="-3.317523241043091 -0.0 -3.317523241043091 3.317523241043091 -3.317523241043091 -0.0 -4.8147873878479 -4.8147873878479 4.8147873878479" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.165235996246338 pbc="T T T" +K -0.59251922 -0.59251922 0.59251922 -0.10341902 -0.09888635 0.10086913 +K -1.51149940 -4.82902241 1.51149940 0.09068061 0.08293317 -0.08902960 +Au -2.71077085 -2.71077085 -0.60675228 0.01273839 0.01595316 -0.01183952 +2 +Lattice="1.9749835729599 0.0 1.9749835729599 1.9749835729599 -0.0 -1.9749835729599 0.0 3.6325504779815674 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.443851470947266 pbc="T T T" +Cu 1.97498298 1.81627584 0.00000000 0.00206034 0.00052977 -0.00066390 +Au 1.97498298 0.00000060 1.97498357 -0.00206032 -0.00052977 0.00066391 +2 +Lattice="2.530862808227539 0.0 2.530862808227539 2.530862808227539 -0.0 -2.530862808227539 0.0 3.5791821479797363 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.766717433929443 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00366423 -0.00088789 0.00632277 +Au 2.53086281 1.78959107 0.00000000 -0.00366424 0.00088789 -0.00632277 +3 +Lattice="1.938874363899231 -0.0 1.938874363899231 1.938874363899231 -0.0 -1.938874363899231 -1.938874363899231 5.008918762207031 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.834996223449707 pbc="T T T" +Ni 1.93887389 1.80807567 0.00000000 -0.00138846 -0.11641286 -0.00044002 +Ni -0.00000055 3.20084333 0.00000000 0.00229204 0.11021370 -0.00049829 +Au -0.00000055 0.00000000 0.00000000 -0.00090361 0.00619920 0.00093831 +2 +Lattice="1.9807499647140503 0.0 1.9807499647140503 1.9807499647140503 0.0 -1.9807499647140503 -0.0 3.9913341999053955 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.49913215637207 pbc="T T T" +Pd 1.98074937 1.99566770 0.00000000 -0.00048913 -0.00439797 -0.00076558 +Au 3.96149945 3.99133492 0.00000000 0.00048915 0.00439797 0.00076558 +3 +Lattice="-2.4605464935302734 0.0 -2.4605464935302734 0.0 -3.479728937149048 -0.0 -2.2382538318634033 1.739864468574524 4.698800086975098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.437230110168457 pbc="T T T" +Gd 0.11715075 0.00000000 -0.11715075 -0.13179320 0.00587403 0.12628844 +Gd -2.42950201 0.00000000 2.42950201 0.14851758 -0.00130141 -0.15670455 +Au -2.38644886 -1.73986447 -0.07409754 -0.01672439 -0.00457262 0.03041609 +3 +Lattice="-2.652510643005371 0.0 -2.652510643005371 0.0 -3.7512171268463135 -0.0 -2.7020838260650635 1.8756085634231567 5.3545942306518555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.15101432800293 pbc="T T T" +K -2.68555880 0.00000000 2.68555880 0.00026281 -0.00283223 -0.00464565 +Au -2.14013839 -1.87560856 -0.51237208 -0.18151891 -0.00034514 0.18357094 +Au -0.52889520 0.00000000 0.52889520 0.18125615 0.00317738 -0.17892526 +3 +Lattice="-2.014716863632202 0.0 -2.014716863632202 -0.0 -2.8492400646209717 0.0 -2.56101393699646 1.4246200323104858 4.575730800628662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.659645080566406 pbc="T T T" +B -2.37891459 0.00000000 2.37891459 0.00205496 -0.00157663 -0.00574526 +Au -2.39707136 -1.42462003 0.38235447 0.03028107 0.00449798 -0.02439624 +Au -4.37547493 -1.42462003 2.36075783 -0.03233588 -0.00292130 0.03014159 +2 +Lattice="1.995524525642395 -0.0 1.995524525642395 1.995524525642395 0.0 -1.995524525642395 0.0 3.6441140174865723 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.871801853179932 pbc="T T T" +Li 1.99552405 1.82205665 0.00000000 0.00119969 0.00684499 0.00109852 +Au 1.99552405 -0.00000033 1.99552453 -0.00119969 -0.00684500 -0.00109851 +3 +Lattice="-2.2831552028656006 3.000000026176508e-09 -2.2831552028656006 -1.899999979571021e-08 -3.384873151779175 2.3000000126671694e-08 -1.7587292194366455 1.6924365758895874 4.041884422302246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.723520278930664 pbc="T T T" +Zn -4.02950001 -1.69243431 1.74634552 -0.00917693 0.00359976 0.01606266 +Zn -1.94592237 0.00000238 1.94592309 0.01911828 0.00354158 -0.01449682 +Au -2.10834670 -1.69243431 -0.17480803 -0.00994134 -0.00714135 -0.00156585 +3 +Lattice="-1.8965507745742798 0.0 -1.8965507745742798 0.0 -3.6307661533355713 -0.0 -1.1498682498931885 1.8153830766677856 3.0464189052581787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.413707733154297 pbc="T T T" +H -2.83066416 -1.81538308 0.93411392 0.14062193 0.00911415 -0.14280933 +H -1.61451697 0.00000000 1.61451745 -0.14011762 0.00338040 0.14086241 +Au -1.64765644 -1.81538308 -0.24889381 -0.00050431 -0.01249456 0.00194683 +3 +Lattice="2.584144115447998 -0.0 2.584144115447998 2.584144115447998 -0.0 -2.584144115447998 -2.584144115447998 6.143977165222168 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.131502151489258 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00030810 -0.00377497 -0.00791709 +I 2.58414412 1.76034284 0.00000000 -0.00349883 0.01080421 0.00352959 +I 0.00000000 4.38363409 0.00000000 0.00319077 -0.00702924 0.00438748 +3 +Lattice="2.5858912467956543 -0.0 2.5858912467956543 2.5858912467956543 -0.0 -2.5858912467956543 -2.5858912467956543 4.5124831199646 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.368711471557617 pbc="T T T" +Er 0.00000000 3.00832152 0.00000000 -0.00267982 -0.01030170 0.01038098 +Au 2.58589125 4.52287531 0.00000000 0.00427513 0.12878402 -0.00667770 +Au 2.58589125 1.49376798 0.00000000 -0.00159531 -0.11848232 -0.00370329 +3 +Lattice="-2.1156184673309326 0.0 -2.1156184673309326 2.1156184673309326 -2.1156184673309326 0.0 -3.8579061031341553 -3.8579061031341553 3.8579061031341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.451629638671875 pbc="T T T" +Mg -1.86673045 -3.98234844 1.86673045 -0.00359831 -0.00515757 0.00280459 +Au -2.03412318 -2.03412247 -0.08149536 -0.02136249 -0.01878702 0.02087002 +Au -3.81495619 -3.81495571 3.81495619 0.02496079 0.02394465 -0.02367461 +3 +Lattice="2.005255937576294 -0.0 2.005255937576294 2.005255937576294 -0.0 -2.005255937576294 -2.005255937576294 6.536711692810059 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.400476455688477 pbc="T T T" +As 0.00000000 4.35780859 0.00000000 0.00433813 0.00214883 0.00117278 +Au 0.00000000 0.01180867 0.00000000 -0.00024474 -0.09868530 0.00071160 +Au 2.00525594 2.16709661 0.00000000 -0.00409338 0.09653646 -0.00188437 +3 +Lattice="2.073629140853882 -0.0 2.073629140853882 2.073629140853882 -0.0 -2.073629140853882 -2.073629140853882 4.523104190826416 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.78384780883789 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.01695748 -0.01402791 0.01061244 +F 2.07362914 1.23869348 0.00000000 0.00421765 0.28141156 -0.00127540 +F 0.00000000 3.28441072 0.00000000 0.01273984 -0.26738352 -0.00933704 +3 +Lattice="2.3058152198791504 0.0 2.3058152198791504 2.3058152198791504 -0.0 -2.3058152198791504 -2.3058152198791504 6.440980434417725 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.32218074798584 pbc="T T T" +Sn 2.30581450 1.88414645 0.00000000 0.00000856 0.00929185 0.00079766 +Sn -0.00000065 4.55683422 0.00000000 -0.00255950 -0.01404794 0.00178081 +Au -0.00000065 0.00000000 0.00000000 0.00255094 0.00475607 -0.00257847 +2 +Lattice="2.4930007457733154 -0.0 2.4930007457733154 2.4930007457733154 0.0 -2.4930007457733154 -0.0 3.5255725383758545 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.08228588104248 pbc="T T T" +Ho 2.49300003 1.76278627 0.00000000 -0.01036765 0.00504114 0.00024771 +Au -0.00000071 0.00000000 0.00000000 0.01036761 -0.00504114 -0.00024770 +3 +Lattice="-2.4428632259368896 0.0 -2.4428632259368896 0.0 -3.4547340869903564 -0.0 -3.1264796257019043 1.7273670434951782 5.569342613220215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.89552116394043 pbc="T T T" +Tl -2.83590579 -1.72736704 0.39304328 -0.04199976 -0.00131728 0.04407451 +Tl -5.40417004 -1.72736704 2.96130729 0.04637169 0.00199422 -0.04839662 +Au -2.89860630 0.00000000 2.89860702 -0.00437194 -0.00067694 0.00432212 +3 +Lattice="-2.294262647628784 -0.0 -2.294262647628784 2.294262647628784 -2.294262647628784 -0.0 -2.6540377140045166 -2.6540377140045166 2.6540377140045166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.765371322631836 pbc="T T T" +Au -1.75766242 -1.75766242 -0.53659964 0.22221962 0.23888279 -0.21758875 +Au -2.54581046 -2.54581046 2.54581118 -0.24146469 -0.23927037 0.24158707 +N -1.00460505 -3.29886770 1.00460577 0.01924511 0.00038755 -0.02399828 +3 +Lattice="-1.9936085939407349 0.0 -1.9936085939407349 1.9936085939407349 -1.9936085939407349 -0.0 -3.94667387008667 -3.94667387008667 3.94667387008667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.666646957397461 pbc="T T T" +Li -1.96657979 -3.96018791 1.96657979 -0.00096057 0.00037190 0.00071281 +Au -2.06435013 -2.06434941 0.07074138 0.01885138 0.01969363 -0.01852518 +Au -3.86241817 -3.86241770 3.86241817 -0.01789082 -0.02006554 0.01781237 +2 +Lattice="1.9093161821365356 -0.0 1.9093161821365356 1.9093161821365356 -1.9093161821365356 0.0 5.571769714355469 3.6624536514282227 -3.6624536514282227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.418534755706787 pbc="T T T" +Au 4.69520044 0.87656933 -0.87656933 0.01155073 0.00738403 -0.01015768 +Ne -0.00000049 0.00000059 -0.00000059 -0.01155073 -0.00738403 0.01015768 +3 +Lattice="2.591641902923584 0.0 2.591641902923584 2.591641902923584 0.0 -2.591641902923584 -2.591641902923584 4.778741836547852 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.424905776977539 pbc="T T T" +Au 0.00000000 0.41843489 0.00000000 0.00195804 -0.27044377 -0.00024940 +Au 2.59164190 1.17447972 0.00000000 -0.00412438 0.26268849 0.00140825 +Br 0.00000000 3.18582821 0.00000000 0.00216633 0.00775527 -0.00115885 +3 +Lattice="-2.5607340335845947 0.0 -2.5607340335845947 0.0 -3.621424674987793 -0.0 -1.7346488237380981 1.8107123374938965 4.295382976531982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.170463562011719 pbc="T T T" +In -2.01001143 0.00000000 2.01001143 0.00957970 -0.00110319 0.00136228 +Au -2.28349781 -1.81071234 -0.27723622 -0.00988254 0.00346802 0.00318095 +Au -0.00187650 0.00000000 0.00187650 0.00030284 -0.00236482 -0.00454323 +3 +Lattice="-1.985884666442871 -0.0 -1.985884666442871 1.985884666442871 -1.985884666442871 0.0 -3.9872519969940186 -3.9872519969940186 3.9872519969940186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.836820602416992 pbc="T T T" +Au -1.99104512 -1.99104512 0.00516095 0.00080819 0.00205037 0.00089394 +O -3.43908215 -3.43908215 3.43908262 0.40887612 0.41865790 -0.40041751 +O -2.54437542 -4.53026009 2.54437590 -0.40968427 -0.42070818 0.39952362 +3 +Lattice="-2.406141519546509 -0.0 -2.406141519546509 -0.0 -3.4027493000030518 0.0 -2.4009037017822266 1.7013746500015259 4.8070454597473145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.586416244506836 pbc="T T T" +Nd 0.19912528 0.00000000 -0.19912528 -0.74059433 0.00775648 0.76975751 +Nd -2.60177588 0.00000000 2.60177588 0.73492807 -0.00952649 -0.77249962 +Au -2.40439606 -1.70137465 -0.00174544 0.00566640 0.00177002 0.00274210 +3 +Lattice="2.682386636734009 -2.854000058505335e-06 2.682387590408325 2.682386636734009 -2.854000058505335e-06 -2.682387590408325 -2.6823832988739014 4.798438549041748 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.015710353851318 pbc="T T T" +Na 2.68238664 1.46553409 0.00000000 -0.00065566 -0.01291786 0.00201103 +Na 0.00000145 3.33290124 0.00000000 0.00289622 0.01585268 0.00076241 +Au 2.68238902 4.79843426 0.00000000 -0.00224056 -0.00293481 -0.00277344 +3 +Lattice="2.7466530799865723 -0.0 2.7466530799865723 2.7466530799865723 0.0 -2.7466530799865723 -2.7466530799865723 4.428336143493652 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.453144073486328 pbc="T T T" +Tb 2.74665236 1.28121054 0.00000000 -0.00549605 -0.03020351 0.00016271 +Tb -0.00000078 3.14712572 0.00000000 -0.00253788 0.02635242 -0.00183541 +Au -0.00000078 0.00000000 0.00000000 0.00803395 0.00385110 0.00167270 +3 +Lattice="2.599689245223999 -0.0 2.599689245223999 2.599689245223999 -0.0 -2.599689245223999 -2.599689245223999 4.531321048736572 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.787689208984375 pbc="T T T" +Tb 0.00000000 3.02088189 0.00000000 -0.00761288 0.01554660 0.01429922 +Au 2.59968925 4.54360437 0.00000000 0.00282162 0.04168878 -0.00620821 +Au 2.59968925 1.49815965 0.00000000 0.00479127 -0.05723533 -0.00809100 +3 +Lattice="-2.1373140811920166 -0.0 -2.1373140811920166 0.0 -3.99231219291687 -0.0 -3.222073793411255 1.996156096458435 5.3593878746032715" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.02719497680664 pbc="T T T" +Te -0.15934214 -0.00000006 0.15934226 -0.02933651 0.00255766 0.01976866 +Te -2.70114493 -0.00000006 2.70114517 0.01824913 0.00459713 -0.02807795 +Au -2.49890065 -1.99615610 0.36158663 0.01108724 -0.00715480 0.00830932 +3 +Lattice="-2.942390203475952 -0.0 -2.942390203475952 2.942390203475952 -2.942390203475952 0.0 -2.9322898387908936 -2.9322898387908936 2.9322898387908936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.972756385803223 pbc="T T T" +Te -0.12759317 -0.12759317 0.12759317 0.02053923 0.02928638 -0.01655867 +Te -0.84646934 -3.78885961 0.84646934 -0.02197432 -0.02099016 0.01949804 +Au -1.95822644 -1.95822644 -0.98416388 0.00143510 -0.00829622 -0.00293935 +3 +Lattice="-2.7744226455688477 0.0 -2.7744226455688477 2.7744226455688477 -2.7744226455688477 -0.0 -3.0072882175445557 -3.0072882175445557 3.0072882175445557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.629230499267578 pbc="T T T" +Au -1.85851419 -1.85851419 -0.91590720 0.20349722 0.19883637 -0.20377123 +Au -2.84314346 -0.06872085 -2.70570064 -0.20852418 -0.19816822 0.19803101 +I -1.08005035 -3.85447288 1.08005154 0.00502699 -0.00066817 0.00574021 +3 +Lattice="-2.024902582168579 0.0 -2.024902582168579 2.024902582168579 -2.024902582168579 0.0 -4.250955104827881 -4.250955104827881 4.250955104827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.226131439208984 pbc="T T T" +Ta -0.03008109 -0.03008109 0.03008109 0.15812749 0.16101494 -0.16525848 +Ta -2.12892127 -4.15382385 2.12892127 -0.14872235 -0.14963317 0.14669177 +Au -2.09195232 -2.09195232 0.06704988 -0.00940514 -0.01138178 0.01856672 +3 +Lattice="2.2710392475128174 0.0 2.2710392475128174 2.2710392475128174 -0.0 -2.2710392475128174 -2.2710392475128174 5.769856929779053 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.635963439941406 pbc="T T T" +Hf 2.27103853 1.86804545 0.00000000 0.00886317 0.01001452 -0.00687171 +Hf -0.00000064 3.90181136 0.00000000 -0.00998633 -0.00383562 0.00311779 +Au -0.00000064 0.00000000 0.00000000 0.00112316 -0.00617890 0.00375391 +3 +Lattice="-2.3017899990081787 0.0 -2.3017899990081787 2.3017899990081787 -2.3017899990081787 -0.0 -3.961815595626831 -3.961815595626831 3.961815595626831" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.954402923583984 pbc="T T T" +Zr -2.33325958 -0.03147023 -2.27031898 0.02201604 0.02061778 -0.02305423 +Zr -1.84247541 -4.14426613 1.84247673 -0.02179466 -0.01022724 0.01508821 +Au -2.08786750 -2.08786821 -0.21392117 -0.00022136 -0.01039053 0.00796601 +3 +Lattice="2.2891595363616943 -0.0 2.2891595363616943 2.2891595363616943 0.0 -2.2891595363616943 -2.2891595363616943 4.279506683349609 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.93925666809082 pbc="T T T" +Li 2.28915882 1.34136248 0.00000000 -0.00025973 0.06538729 0.00056982 +Li -0.00000065 2.93814683 0.00000000 -0.00229871 -0.06887737 0.00106464 +Au -0.00000065 4.27950811 2.28915954 0.00255845 0.00349009 -0.00163446 +3 +Lattice="2.0116827487945557 0.0 2.0116827487945557 2.0116827487945557 0.0 -2.0116827487945557 -2.0116827487945557 6.178964614868164 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.503353118896484 pbc="T T T" +Ag 2.01168203 2.06646442 0.00000000 0.00008731 0.11887616 0.00073197 +Ag -0.00000057 4.11250019 0.00000000 -0.00057805 -0.12345269 0.00022655 +Au -0.00000057 0.00000000 0.00000000 0.00049074 0.00457655 -0.00095851 +2 +Lattice="2.0050289630889893 0.0 2.0050289630889893 2.0050289630889893 -2.0050289630889893 -0.0 3.5199804306030273 1.5149513483047485 -1.5149513483047485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9125189781188965 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 -0.00357411 -0.00641067 -0.00225441 +Au 3.76501918 -0.24503879 0.24503879 0.00357410 0.00641066 0.00225441 +3 +Lattice="-2.25699520111084 -0.0 -2.25699520111084 2.25699520111084 -2.25699520111084 0.0 -3.968517780303955 -3.968517780303955 3.968517780303955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.9459075927734375 pbc="T T T" +Hg -2.11228514 -2.11228514 -0.14470957 -0.00522375 -0.00040795 0.00373587 +Hg -3.93140435 -3.93140435 3.93140507 0.00910085 0.00726330 -0.00624540 +Au -1.89334714 -4.15034246 1.89334774 -0.00387710 -0.00685537 0.00250953 +3 +Lattice="-2.3493921756744385 -0.0 -2.3493921756744385 -0.0 -3.322777032852173 0.0 -0.9603971242904663 1.6613885164260864 3.3097894191741943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.812346458435059 pbc="T T T" +Au -1.88639379 -1.66138911 -0.46299747 -0.00339864 -0.00572962 0.00863281 +O -3.24263859 -1.66138911 0.89324737 -1.14162278 -0.00914219 1.13088357 +O -1.49054599 -0.00000052 1.49054706 1.14502144 0.01487182 -1.13951635 +3 +Lattice="-2.1404623985290527 -0.0 -2.1404623985290527 2.1404623985290527 -2.1404623985290527 -0.0 -3.6659231185913086 -3.6659231185913086 3.6659231185913086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.488550186157227 pbc="T T T" +Ga -1.73046148 -3.87092328 1.73046148 0.00456217 0.00180789 -0.00268355 +Au -1.98921812 -1.98921752 -0.15124436 -0.04083334 -0.03768124 0.03898855 +Au -3.61216736 -3.61216664 3.61216736 0.03627115 0.03587334 -0.03630499 +3 +Lattice="2.0522379875183105 -0.0 2.0522379875183105 2.0522379875183105 -0.0 -2.0522379875183105 -2.0522379875183105 6.038397312164307 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.080549240112305 pbc="T T T" +Ta 0.00000000 4.02559900 0.00000000 0.01074867 -0.01504852 0.00164435 +Au 2.05223799 5.98303747 0.00000000 -0.00432126 0.42822605 -0.00064365 +Au 2.05223799 2.06815982 0.00000000 -0.00642742 -0.41317749 -0.00100069 +3 +Lattice="2.4059646129608154 -0.0 2.4059646129608154 2.4059646129608154 -0.0 -2.4059646129608154 -2.4059646129608154 5.095867156982422 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.579484939575195 pbc="T T T" +Nd 2.40596414 1.97975910 0.00000000 0.00600278 -1.04930401 -0.00789145 +Nd -0.00000068 3.11610818 0.00000000 -0.01418056 1.04903734 0.00454681 +Au -0.00000068 0.00000000 0.00000000 0.00817777 0.00026672 0.00334467 +2 +Lattice="2.3713886737823486 0.0 2.3713886737823486 2.3713886737823486 0.0 -2.3713886737823486 -0.0 3.353651285171509 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.361120223999023 pbc="T T T" +Sc 2.37138796 1.67682564 0.00000000 0.00032023 0.00461690 -0.00357223 +Au -0.00000067 0.00000000 0.00000000 -0.00032023 -0.00461689 0.00357222 +3 +Lattice="1.9718506336212158 -0.0 1.9718506336212158 1.9718506336212158 0.0 -1.9718506336212158 -1.9718506336212158 4.377096652984619 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.688596725463867 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00678586 0.00265314 0.01149910 +O 1.97185063 1.18426073 0.00000000 0.01146146 0.44627035 -0.00043133 +O 0.00000000 3.19283605 0.00000000 -0.00467570 -0.44892347 -0.01106781 +3 +Lattice="-1.8700802326202393 9.999999717180685e-10 -1.8700799942016602 -3.000000026176508e-09 -4.251168251037598 9.999999717180685e-10 -2.077577590942383 2.125584125518799 3.947657585144043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.765077590942383 pbc="T T T" +W -3.93727422 -2.12558413 2.06719685 0.02111597 -0.01429280 -0.01919085 +W -2.01879191 -0.00000001 2.01879525 -0.02340226 -0.00169308 0.01347534 +Au -1.93924439 -2.12558413 0.06916735 0.00228623 0.01598588 0.00571543 +3 +Lattice="-2.2961390018463135 0.0 -2.2961390018463135 2.2961390018463135 -2.2961390018463135 -0.0 -2.683826208114624 -2.683826208114624 2.683826208114624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.064678192138672 pbc="T T T" +B -1.02383900 -3.31997752 1.02383900 0.00557667 -0.02154330 0.00510340 +Au -1.82264876 -1.82264805 -0.47349033 -0.20635524 -0.19598396 0.20660250 +Au -4.81730747 -2.52116776 0.22502930 0.20077860 0.21752715 -0.21170591 +3 +Lattice="-1.9807329177856445 0.0 -1.9807329177856445 0.0 -2.7996184825897217 -0.0 -3.920069456100464 1.3998092412948608 5.9008026123046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.887057304382324 pbc="T T T" +Au -2.57241416 -1.39980924 0.59168208 -0.21207877 -0.00357678 0.20771560 +Au -0.05476433 0.00000000 0.05476517 0.20592959 -0.00075810 -0.20346820 +Se -3.27362394 0.00000000 3.27362490 0.00614918 0.00433488 -0.00424738 +3 +Lattice="2.308364152908325 -0.0 2.308364152908325 2.308364152908325 0.0 -2.308364152908325 -2.308364152908325 5.76323127746582 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.45699119567871 pbc="T T T" +Zr 2.30836344 1.84107625 0.00000000 0.00542431 0.22516379 -0.00322589 +Zr -0.00000065 3.92215514 0.00000000 -0.00392125 -0.21780384 -0.00421903 +Au -0.00000065 0.00000000 0.00000000 -0.00150304 -0.00735993 0.00744491 +2 +Lattice="2.825709581375122 -8.879999882083212e-07 2.8257100582122803 2.8257100582122803 -2.825709581375122 -8.879999882083212e-07 3.767613649368286 0.9419044852256775 -0.9419031739234924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.306800842285156 pbc="T T T" +Sb 0.00000000 0.00000000 0.00000000 -0.00347901 0.00841309 0.00198124 +Au 4.70951653 -0.94190300 0.94190300 0.00347901 -0.00841308 -0.00198125 +3 +Lattice="2.565068483352661 -0.0 2.565068483352661 2.565068483352661 0.0 -2.565068483352661 -2.565068483352661 10.506144523620605 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.9841532707214355 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00410181 -0.01414504 0.00497550 +Xe 2.56506848 2.97306752 0.00000000 -0.00298136 -0.06568477 -0.00197382 +Xe 0.00000000 7.53307724 0.00000000 -0.00112039 0.07982978 -0.00300170 +3 +Lattice="-1.9604958295822144 0.0 -1.9604958295822144 0.0 -3.738452911376953 -0.0 -1.9860676527023315 1.8692264556884766 3.946563482284546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.887643814086914 pbc="T T T" +Ru -3.86997008 -1.86922801 1.90947497 -0.08014271 0.00277348 0.07609792 +Ru -2.05413699 -0.00000163 2.05413795 0.08201537 -0.00421380 -0.07583737 +Au -1.96901977 -1.86922801 0.00852470 -0.00187272 0.00144029 -0.00026058 +3 +Lattice="1.991564154624939 0.0 1.991564154624939 1.991564154624939 0.0 -1.991564154624939 -1.991564154624939 6.809742450714111 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.550248146057129 pbc="T T T" +Na 0.00000000 4.53982830 0.00000000 -0.00059121 -0.00195709 0.00007920 +Au 0.00000000 0.03776946 0.00000000 0.00059110 -0.09132899 0.00158297 +Au 1.99156415 2.23214436 0.00000000 0.00000007 0.09328607 -0.00166216 +2 +Lattice="2.287139415740967 -7.190000133050489e-07 2.287139892578125 2.287139892578125 -2.287139415740967 -7.190000133050489e-07 3.0495195388793945 0.7623804211616516 -0.7623793482780457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.259206771850586 pbc="T T T" +Au 3.81189871 -0.76237923 0.76237923 -0.00646371 -0.00994333 0.00203883 +N -0.00000065 0.00000065 -0.00000065 0.00646374 0.00994333 -0.00203879 +3 +Lattice="-2.587711811065674 -0.0 -2.587711811065674 2.587711811065674 -2.587711811065674 -0.0 -5.982369422912598 -5.982369422912598 5.982369422912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0283503532409668 pbc="T T T" +Au -2.85669398 -2.85669398 0.26898313 -0.00449348 -0.00463236 0.00547076 +Xe -0.12609522 -0.12609522 0.12609632 -0.09731632 -0.09708230 0.09627444 +Xe -2.99958062 -5.58729267 2.99958181 0.10180977 0.10171472 -0.10174513 +3 +Lattice="2.446040153503418 0.0 2.446040153503418 2.446040153503418 0.0 -2.446040153503418 -2.446040153503418 6.145007133483887 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.893238067626953 pbc="T T T" +Tl 2.44603944 5.90625286 0.00000000 -0.00091261 -0.03919160 0.00071628 +Tl 2.44603944 2.28708792 0.00000000 -0.00076168 0.03810573 0.00203896 +Au -0.00000069 4.09667063 0.00000000 0.00167430 0.00108588 -0.00275525 +3 +Lattice="-1.9180675745010376 -0.0 -1.9180675745010376 -0.0 -3.7768261432647705 0.0 -3.11311674118042 1.8884130716323853 5.031184196472168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.433050155639648 pbc="T T T" +Au -2.31641698 -1.88841379 0.39834979 0.00274246 -0.00194854 0.00624985 +Se -0.11695202 -0.00000070 0.11695257 -0.12948348 0.00453984 0.12709159 +Se -2.59781408 -0.00000070 2.59781456 0.12674101 -0.00259132 -0.13334143 +2 +Lattice="1.9573537111282349 -0.0 1.9573537111282349 1.9573537111282349 -1.9573537111282349 0.0 4.000154495239258 2.0428006649017334 -2.0428006649017334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.36009407043457 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 -0.00011735 0.00138816 -0.01249622 +Au 3.95743108 0.04272353 -0.04272353 0.00011739 -0.00138816 0.01249623 +3 +Lattice="-2.538473606109619 0.0 -2.538473606109619 2.538473606109619 -2.538473606109619 0.0 -3.212207078933716 -3.212207078933716 3.212207078933716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.31875991821289 pbc="T T T" +Zr -1.29531467 -3.83378744 1.29531467 0.00282057 0.01539170 -0.00249072 +Au -1.94594169 -1.94594097 -0.59253192 0.11155588 0.10789865 -0.11409462 +Au -3.18316126 -3.18316054 3.18316126 -0.11437647 -0.12329035 0.11658534 +3 +Lattice="-2.1590514183044434 -0.0 -2.1590514183044434 2.1590514183044434 -2.1590514183044434 -0.0 -3.5630648136138916 -3.5630648136138916 3.5630648136138916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.489541053771973 pbc="T T T" +Al -0.03061452 -2.18966532 -2.12843633 0.07751036 0.07799669 -0.07727246 +Al -1.62507796 -3.78412890 1.62507856 -0.07333577 -0.07860263 0.07483101 +Au -1.90737200 -1.90737140 -0.25167885 -0.00417461 0.00060593 0.00244140 +2 +Lattice="2.110365867614746 -0.0 2.110365867614746 2.110365867614746 0.0 -2.110365867614746 0.0 2.9845080375671387 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.191661834716797 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00732540 -0.00493747 -0.00397468 +F 2.11036587 1.49225402 0.00000000 -0.00732533 0.00493747 0.00397466 +3 +Lattice="2.560640335083008 -0.0 2.560640335083008 2.560640335083008 -0.0 -2.560640335083008 -2.560640335083008 4.264303207397461 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.170248985290527 pbc="T T T" +In 0.00000000 2.84286904 0.00000000 0.00888484 -0.00355391 0.00152546 +Au 0.00000000 0.00316290 0.00000000 -0.00297602 -0.00252130 0.00118861 +Au 2.56064034 1.41827190 0.00000000 -0.00590882 0.00607523 -0.00271407 +2 +Lattice="3.4317023754119873 -1.0779999684018549e-06 3.4317028522491455 3.4317028522491455 -3.4317023754119873 -1.0779999684018549e-06 4.575603485107422 1.1439017057418823 -1.1439000368118286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.983089447021484 pbc="T T T" +Rb 0.00000000 0.00000000 0.00000000 -0.00077514 0.00257631 -0.00345489 +Au 5.71950436 -1.14390087 1.14390087 0.00077514 -0.00257631 0.00345489 +3 +Lattice="2.5035324096679688 0.0 2.5035324096679688 2.5035324096679688 0.0 -2.5035324096679688 -2.5035324096679688 4.358071327209473 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.400543212890625 pbc="T T T" +Zr 0.00000000 2.90538073 0.00000000 -0.00230629 0.00876729 0.00069642 +Au 0.00000000 0.01440457 0.00000000 0.00318373 -0.01786843 -0.00055009 +Au 2.50353241 1.43828583 0.00000000 -0.00087744 0.00910117 -0.00014633 +3 +Lattice="-2.011655807495117 0.0 -2.011655807495117 -0.0 -4.084496021270752 0.0 -2.0383200645446777 2.042248010635376 4.049975872039795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.497422218322754 pbc="T T T" +Ag -4.04888010 -2.04224801 2.03722477 0.00611991 -0.00243130 -0.00567439 +Ag -2.03052688 0.00000000 2.03052735 -0.00846112 -0.00282795 0.00850369 +Au -2.02054334 -2.04224801 0.00888809 0.00234121 0.00525925 -0.00282930 +3 +Lattice="-3.0515034198760986 0.0 -3.0515034198760986 3.0515034198760986 -3.0515034198760986 0.0 -2.093191146850586 -2.093191146850586 2.093191146850586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.405915260314941 pbc="T T T" +Gd 0.39189544 0.39189544 -0.39189544 0.25531259 0.23413190 -0.22690007 +Gd -0.77018887 -3.82169247 0.77018887 -0.23298386 -0.23426202 0.21870819 +Au -1.71489847 -1.71489847 -1.33660507 -0.02232874 0.00013009 0.00819187 +3 +Lattice="-2.7360610961914062 0.0 -2.7360610961914062 2.7360610961914062 -2.7360610961914062 0.0 -2.6914138793945312 -2.6914138793945312 2.6914138793945312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.47360610961914 pbc="T T T" +Au -1.80915797 -1.80915797 -0.92690235 0.00165283 -0.00483998 0.00416431 +Se -0.10088265 -0.10088265 0.10088342 -0.06139508 -0.06104775 0.05391100 +Se -0.78137219 -3.51743317 0.78137290 0.05974218 0.06588770 -0.05807531 +3 +Lattice="-2.5217580795288086 0.0 -2.5217580795288086 2.5217580795288086 -2.5217580795288086 -0.0 -3.315711498260498 -3.315711498260498 3.315711498260498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.54746150970459 pbc="T T T" +Pm -2.35186291 0.16989413 -2.69165158 -1.25554538 -1.23998082 1.24677992 +Pm -1.53978121 -4.06154013 1.53978288 1.26913679 1.25903285 -1.24957180 +Au -1.94582200 -1.94582307 -0.57593429 -0.01359153 -0.01905209 0.00279191 +3 +Lattice="-2.2380146980285645 -0.0 -2.2380146980285645 0.0 -3.84340763092041 -0.0 -2.9246060848236084 1.921703815460205 5.162621021270752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.41679859161377 pbc="T T T" +Sb -0.15532047 0.00000000 0.15532047 -0.03545204 0.00597118 0.03589806 +Sb -2.54042101 0.00000000 2.54042101 0.03080601 0.00448989 -0.03255452 +Au -2.46687818 -1.92170382 0.22886339 0.00464601 -0.01046107 -0.00334357 +3 +Lattice="-1.9318126440048218 0.0 -1.9318126440048218 1.9318126440048218 -1.9318126440048218 0.0 -3.6356258392333984 -3.6356258392333984 3.6356258392333984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.659629821777344 pbc="T T T" +Cu -3.57964206 -3.57964206 3.57964206 0.05947674 0.05620944 -0.06001597 +Cu -1.83579624 -3.76760888 1.83579624 -0.04772466 -0.04734635 0.04761649 +Au -1.85581255 -1.85581255 -0.07600019 -0.01175207 -0.00886306 0.01239941 +3 +Lattice="2.477236032485962 -0.0 2.477236032485962 2.477236032485962 -0.0 -2.477236032485962 -2.477236032485962 5.118849277496338 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.574995994567871 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 0.00407188 0.00288035 0.00442754 +Au 2.47723603 1.88506162 0.00000000 -0.00015163 0.01093437 -0.00074526 +Au 0.00000000 3.23378754 0.00000000 -0.00392027 -0.01381475 -0.00368229 +3 +Lattice="2.4167640209198 0.0 2.4167640209198 2.4167640209198 0.0 -2.4167640209198 -2.4167640209198 4.407780647277832 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.025961875915527 pbc="T T T" +Mg 0.00000000 2.93852115 0.00000000 -0.00044860 -0.00079020 -0.00235556 +Au 2.41676402 4.36292076 0.00000000 0.00085350 0.04648323 0.00212586 +Au 2.41676402 1.51412165 0.00000000 -0.00040489 -0.04569304 0.00022970 +2 +Lattice="3.129842758178711 -9.840000529948156e-07 3.129843235015869 3.129843235015869 -3.129842758178711 -9.840000529948156e-07 4.173123836517334 1.0432815551757812 -1.043280005455017" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.980014324188232 pbc="T T T" +Sr 0.00000000 0.00000000 0.00000000 0.00192362 0.00133102 0.00541757 +Au 5.21640491 -1.04328108 1.04328108 -0.00192361 -0.00133103 -0.00541757 +3 +Lattice="-2.832333564758301 -0.0 -2.832333564758301 2.832333564758301 -2.832333564758301 0.0 -2.6689300537109375 -2.6689300537109375 2.6689300537109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.1861572265625 pbc="T T T" +Sb -0.83517438 -3.66750717 0.83517438 0.00136519 -0.00191821 0.00238907 +Au -1.81667221 -1.81667149 -1.01566124 0.01973285 0.02578822 -0.02025846 +Au -0.01708010 -0.01707930 0.01708010 -0.02109803 -0.02387000 0.01786939 +3 +Lattice="-1.961747646331787 0.0 -1.961747646331787 -0.0 -4.125499725341797 0.0 -2.012857437133789 2.0627498626708984 3.974605083465576" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5401611328125 pbc="T T T" +Mo -1.99582016 0.00000000 1.99582052 -0.00158883 -0.00253569 -0.00373774 +Au -1.99931872 -2.06274986 0.03757129 0.13710263 0.00155524 -0.13354328 +Au -3.95406938 -2.06274986 1.99232197 -0.13551384 0.00098044 0.13728103 +3 +Lattice="-2.404191255569458 0.0 -2.404191255569458 0.0 -3.4001433849334717 -0.0 -2.334920883178711 1.7000716924667358 4.73911190032959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.524486541748047 pbc="T T T" +Eu 0.17410503 0.00000000 -0.17410503 0.47622934 -0.01095162 -0.47841939 +Eu -2.53211594 0.00000000 2.53211594 -0.49056691 0.00240177 0.49501097 +Au -2.38110113 -1.70007169 -0.02309016 0.01433756 0.00854984 -0.01659163 +3 +Lattice="-3.3312532901763916 -0.0 -3.3312532901763916 3.3312532901763916 -3.3312532901763916 -0.0 -1.9459491968154907 -1.9459491968154907 1.9459491968154907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.548995971679688 pbc="T T T" +Pb -1.75906765 -1.75906765 -1.57218468 0.00441250 0.00439358 0.00756408 +Au -1.62162459 -1.62162459 1.62162554 -0.00501454 -0.00450086 -0.00134983 +Au -0.51120663 -3.84245992 0.51120758 0.00060203 0.00010729 -0.00621425 +3 +Lattice="2.131951332092285 -0.0 2.131951332092285 2.131951332092285 -0.0 -2.131951332092285 -2.131951332092285 5.9551262855529785 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.169093132019043 pbc="T T T" +Ge 2.13195086 1.85975158 0.00000000 -0.00044004 -0.00677067 0.00114091 +Ge -0.00000060 4.09537458 0.00000000 0.00106729 0.01536402 0.00205877 +Au 2.13195086 0.00000000 -2.13195133 -0.00062724 -0.00859333 -0.00319969 +3 +Lattice="-2.078022003173828 -0.0 -2.078022003173828 0.0 -3.421454429626465 0.0 -2.2949600219726562 1.7107272148132324 4.372982025146484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.971646308898926 pbc="T T T" +Zn -2.22264791 0.00000000 2.22264791 0.00289711 0.00508541 -0.00091588 +Au -2.22446799 -1.71072721 0.14644587 0.01618175 -0.00257636 -0.01654100 +Au -4.29885006 -1.71072721 2.22082782 -0.01907887 -0.00250905 0.01745684 +3 +Lattice="2.61649227142334 0.0 2.61649227142334 2.61649227142334 0.0 -2.61649227142334 -2.61649227142334 4.58851432800293 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.396330833435059 pbc="T T T" +Nd 0.00000000 3.05901051 0.00000000 -0.00493991 -0.00016057 0.00325346 +Au 0.00000000 0.02424565 0.00000000 0.00197428 0.13318111 -0.00015931 +Au 2.61649227 1.50526106 0.00000000 0.00296562 -0.13302052 -0.00309415 +2 +Lattice="2.5114669799804688 0.0 2.5114669799804688 2.5114669799804688 0.0 -2.5114669799804688 0.0 3.551771402359009 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.964113235473633 pbc="T T T" +Eu 2.51146650 1.77588570 0.00000000 -0.00134799 0.00528839 0.00108386 +Au -0.00000071 0.00000000 0.00000000 0.00134799 -0.00528840 -0.00108386 +3 +Lattice="-1.9808756113052368 -0.0 -1.9808756113052368 1.9808756113052368 -1.9808756113052368 -0.0 -3.9957492351531982 -3.9957492351531982 3.9957492351531982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.40152359008789 pbc="T T T" +Ru -2.00354218 -3.98441720 2.00354218 0.00578770 0.00000192 -0.01286787 +Au -2.02546906 -2.02546835 0.04459340 0.06471231 0.06836578 -0.05954540 +Au -3.96249080 -5.94336605 1.98161519 -0.07050002 -0.06836774 0.07241327 +3 +Lattice="-2.566331624984741 -0.0 -2.566331624984741 -0.0 -3.629340410232544 0.0 -5.75502872467041 1.814670205116272 8.32136058807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.985048770904541 pbc="T T T" +Au -3.62923002 -1.81467021 1.06290030 0.00476204 -0.00754697 0.00232639 +Xe -0.23774973 0.00000000 0.23775165 -0.04959328 0.00292715 0.04669982 +Xe -4.45437860 0.00000000 4.45438051 0.04483117 0.00461987 -0.04902621 +3 +Lattice="2.2509493827819824 0.0 2.2509493827819824 2.2509493827819824 -0.0 -2.2509493827819824 -2.2509493827819824 5.63466739654541 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.796690940856934 pbc="T T T" +Cd 2.25094891 1.79395747 0.00000000 0.00175016 -0.11797059 -0.00078912 +Cd -0.00000064 3.84071016 0.00000000 0.00208410 0.11148240 0.00088733 +Au 2.25094891 0.00000000 -2.25094938 -0.00383426 0.00648818 -0.00009821 +3 +Lattice="-2.5028798580169678 -0.0 -2.5028798580169678 2.5028798580169678 -2.5028798580169678 -0.0 -2.8347768783569336 -2.8347768783569336 2.8347768783569336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.52299690246582 pbc="T T T" +Au -1.81530070 -1.81530070 -0.68757838 0.18400660 0.18542695 -0.17350516 +Au -2.79869556 -2.79869556 2.79869628 -0.18824776 -0.17778444 0.18781957 +S -1.05555820 -3.55843806 1.05555892 0.00424113 -0.00764249 -0.01431442 +3 +Lattice="-1.922652244567871 0.0 -1.922652244567871 0.0 -4.079683303833008 -0.0 -2.0674514770507812 2.039841651916504 3.9901037216186523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.60098648071289 pbc="T T T" +Tc -2.01918459 0.00000000 2.01918459 -0.00021624 -0.01105151 -0.00713602 +Au -1.99242711 -2.03984165 0.06977494 0.10036264 0.00428362 -0.09553975 +Au -3.96859431 -2.03984165 2.04594207 -0.10014632 0.00676788 0.10267578 +3 +Lattice="-2.7512495517730713 0.0 -2.7512495517730713 2.7512495517730713 -2.7512495517730713 0.0 -2.9005680084228516 -2.9005680084228516 2.9005680084228516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.905730724334717 pbc="T T T" +Au -1.88393915 -1.88393915 -0.86730951 0.00523432 0.00411198 0.01566567 +Cl -0.22724445 -0.22724445 0.22724523 0.10030538 0.10922725 -0.11710498 +Cl -0.78938442 -3.54063392 0.78938526 -0.10553969 -0.11333926 0.10143933 +3 +Lattice="2.05564022064209 0.0 2.05564022064209 2.05564022064209 0.0 -2.05564022064209 -2.05564022064209 5.797544479370117 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.541282653808594 pbc="T T T" +Al 2.05563951 1.87785482 0.00000000 0.00304983 0.11311752 -0.00248244 +Al -0.00000058 3.91968966 0.00000000 0.00347816 -0.12366399 0.00006602 +Au -0.00000058 0.00000000 0.00000000 -0.00652796 0.01054651 0.00241643 +3 +Lattice="-1.9544137716293335 0.0 -1.9544137716293335 0.0 -3.998823404312134 -0.0 -2.04856276512146 1.999411702156067 4.002976417541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.887182235717773 pbc="T T T" +Li -2.01718020 0.00000000 2.01718020 -0.00103126 0.00387645 0.00081178 +Au -2.01418686 -1.99941170 0.05977311 0.00432543 -0.00125574 -0.00564840 +Au -3.97458744 -1.99941170 2.02017355 -0.00329417 -0.00262071 0.00483660 +3 +Lattice="-2.0428647994995117 0.0 -2.0428647994995117 2.0428647994995117 -2.0428647994995117 0.0 -3.4634604454040527 -3.4634604454040527 3.4634604454040527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.084867477416992 pbc="T T T" +Be -1.62801886 -3.67088270 1.62801886 0.00314569 -0.00437579 -0.00008007 +Au -1.97940671 -1.97940588 -0.06345798 0.05867776 0.06288532 -0.05757585 +Au -3.31949568 -3.31949472 3.31949568 -0.06182342 -0.05850953 0.05765599 +2 +Lattice="2.481257200241089 -0.0 2.481257200241089 2.481257200241089 -0.0 -2.481257200241089 -0.0 3.508988857269287 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.225949764251709 pbc="T T T" +Yb 2.48125648 1.75449443 0.00000000 -0.01132845 0.00509188 -0.00982790 +Au -0.00000070 0.00000000 0.00000000 0.01132844 -0.00509187 0.00982791 +2 +Lattice="3.5428121089935303 -1.1130000530101825e-06 3.5428125858306885 3.5428125858306885 -3.5428121089935303 -1.1130000530101825e-06 4.723748683929443 1.1809371709823608 -1.1809355020523071" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.074233531951904 pbc="T T T" +Cs 0.00000000 0.00000000 0.00000000 0.00296733 -0.00046003 -0.00191508 +Au 5.90468693 -1.18093801 1.18093801 -0.00296733 0.00046003 0.00191508 +2 +Lattice="2.820561170578003 -8.860000093591225e-07 2.820561647415161 2.820561647415161 -2.820561170578003 -8.860000093591225e-07 3.760749101638794 0.9401882290840149 -0.9401868581771851" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.2312650680542 pbc="T T T" +Sn 0.00000000 0.00000000 0.00000000 -0.00062265 -0.00192443 -0.00017086 +Au 4.70093584 -0.94018698 0.94018698 0.00062264 0.00192443 0.00017086 +3 +Lattice="-2.0424387454986572 -0.0 -2.0424387454986572 -0.0 -4.130427837371826 0.0 -1.966357707977295 2.065213918685913 4.008796215057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.711647033691406 pbc="T T T" +Nb -1.99171746 0.00000000 1.99171746 0.00388891 0.00519533 -0.00309917 +Au -2.02672005 -2.06521392 -0.01571878 0.02970399 -0.00068837 -0.02879751 +Au -3.99915361 -2.06521392 1.95671499 -0.03359287 -0.00450695 0.03189668 +3 +Lattice="2.4219863414764404 0.0 2.4219863414764404 2.4219863414764404 -0.0 -2.4219863414764404 -2.4219863414764404 4.254348278045654 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.977715492248535 pbc="T T T" +Au 2.42198586 4.24333477 0.00000000 -0.00415391 0.05587873 0.00069575 +Au 2.42198586 1.42912948 0.00000000 -0.00679529 -0.04657543 0.00269519 +S -0.00000069 2.83623195 0.00000000 0.01094918 -0.00930333 -0.00339094 +3 +Lattice="2.555213689804077 0.0 2.555213689804077 2.555213689804077 -0.0 -2.555213689804077 -2.555213689804077 4.418499946594238 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.007963180541992 pbc="T T T" +Lu 0.00000000 2.94566751 0.00000000 0.00253409 0.01497889 -0.00348035 +Au 2.55521369 4.40685797 0.00000000 -0.00124709 0.08169967 0.00411914 +Au 2.55521369 1.48447716 0.00000000 -0.00128700 -0.09667861 -0.00063878 +3 +Lattice="1.9591625928878784 -0.0 1.9591625928878784 1.9591625928878784 -0.0 -1.9591625928878784 -1.9591625928878784 6.322855472564697 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.687244415283203 pbc="T T T" +Mo 0.00000000 4.21523666 0.00000000 0.00035491 -0.00583308 0.00190610 +Au 1.95916259 6.25232267 0.00000000 0.00080690 0.19267549 -0.00086548 +Au 1.95916259 2.17815065 0.00000000 -0.00116177 -0.18684238 -0.00104062 +3 +Lattice="2.114292860031128 0.0 2.114292860031128 2.114292860031128 0.0 -2.114292860031128 -2.114292860031128 9.162341117858887 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.553468704223633 pbc="T T T" +Au 0.00000000 0.60388404 0.00000000 -0.00074990 -0.04550347 0.00156170 +Au 2.11429286 2.45022869 0.00000000 0.00363776 0.05234760 -0.00173711 +Kr 0.00000000 6.10822678 0.00000000 -0.00288790 -0.00684408 0.00017545 +3 +Lattice="-2.346834659576416 0.0 -2.346834659576416 0.0 -3.318964958190918 -0.0 -3.5054171085357666 1.659482479095459 5.852252006530762" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.295237064361572 pbc="T T T" +Au -2.73302889 -1.65948248 0.38619488 -0.01246300 -0.01265403 0.00701583 +Br -0.33238462 0.00000000 0.33238527 -0.06964201 0.00366494 0.06993294 +Br -2.78683829 0.00000000 2.78683901 0.08210492 0.00898910 -0.07694882 +3 +Lattice="2.4036872386932373 -0.0 2.4036872386932373 2.4036872386932373 0.0 -2.4036872386932373 -2.4036872386932373 5.002103805541992 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.52783203125 pbc="T T T" +Eu 2.40368652 1.91461372 0.00000000 0.00718246 0.69293863 0.00774190 +Eu -0.00000068 3.08749008 0.00000000 -0.00485657 -0.66030192 -0.01042967 +Au -0.00000068 0.00000000 0.00000000 -0.00232586 -0.03263681 0.00268778 +2 +Lattice="2.167046308517456 -0.0 2.167046308517456 2.167046308517456 -0.0 -2.167046308517456 0.0 3.0646743774414062 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.374643325805664 pbc="T T T" +Cr 2.16704583 1.53233719 0.00000000 0.01219730 0.00395407 0.00002155 +Au -0.00000061 0.00000000 0.00000000 -0.01219729 -0.00395411 -0.00002152 +3 +Lattice="-2.349900484085083 -0.0 -2.349900484085083 -0.0 -3.3232603073120117 0.0 -1.9164196252822876 1.6616301536560059 4.26632022857666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.883626937866211 pbc="T T T" +Al -2.06091380 0.00000000 2.06091380 0.00429100 -0.00590965 0.00048280 +Au -2.26684070 -1.66163015 -0.08305980 -0.00090300 0.00316964 -0.00245013 +Au -4.20488739 -1.66163015 1.85498691 -0.00338802 0.00274000 0.00196740 +3 +Lattice="-3.5442957878112793 0.0 -3.5442957878112793 3.5442957878112793 -3.5442957878112793 0.0 -1.6737093925476074 -1.6737093925476074 1.6737093925476074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.941133499145508 pbc="T T T" +Na -1.63357162 -1.63357162 1.63357162 0.00623913 0.00700038 -0.00756558 +Na 0.02548792 -3.51880789 -0.02548792 -0.00599626 -0.00638992 0.00808586 +Au -1.73933506 -1.73933506 -1.80496085 -0.00024289 -0.00061046 -0.00052024 +3 +Lattice="1.9607270956039429 0.0 1.9607270956039429 1.9607270956039429 -0.0 -1.9607270956039429 -1.9607270956039429 6.210046768188477 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.66097068786621 pbc="T T T" +Ir 0.00000000 4.14003038 0.00000000 -0.00586927 -0.01617567 -0.00220200 +Au 1.96072710 6.16226339 0.00000000 0.00453545 0.18317479 -0.00025536 +Au 1.96072710 2.11779737 0.00000000 0.00133374 -0.16699913 0.00245735 +3 +Lattice="1.9049168825149536 0.0 1.9049168825149536 1.9049168825149536 -0.0 -1.9049168825149536 -1.9049168825149536 6.605679035186768 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.80278205871582 pbc="T T T" +W 1.90491641 2.18906331 0.00000000 -0.00174800 1.19690394 -0.00261802 +W -0.00000054 4.41661596 0.00000000 0.00526022 -1.21601343 0.00182830 +Au -0.00000054 0.00000000 0.00000000 -0.00351220 0.01910920 0.00078967 +3 +Lattice="2.3368077278137207 0.0 2.3368077278137207 2.3368077278137207 0.0 -2.3368077278137207 -2.3368077278137207 4.169013977050781 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.27434539794922 pbc="T T T" +Cr 0.00000000 2.77934361 0.00000000 0.00406765 0.01011454 -0.00124637 +Au 2.33680773 4.13310909 0.00000000 -0.00144242 -0.00988919 0.00491838 +Au 2.33680773 1.42557776 0.00000000 -0.00262527 -0.00022542 -0.00367200 +3 +Lattice="-2.440335273742676 -0.0 -2.440335273742676 0.0 -3.4511566162109375 -0.0 -3.0185165405273438 1.7255783081054688 5.4588518142700195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.151734352111816 pbc="T T T" +Lu -0.18955345 0.00000000 0.18955345 0.12414477 0.00086090 -0.13689846 +Lu -2.63623691 0.00000000 2.63623691 -0.12084088 0.00014267 0.10461900 +Au -2.63306284 -1.72557831 0.19272749 -0.00330386 -0.00100357 0.03227946 +2 +Lattice="1.9759260416030884 -0.0 1.9759260416030884 1.9759260416030884 -1.9759260416030884 0.0 3.9370839595794678 1.9611577987670898 -1.9611577987670898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.99845027923584 pbc="T T T" +Ir 0.00000000 0.00000000 0.00000000 -0.00692290 -0.01453609 -0.00041057 +Au 3.94446802 -0.00738411 0.00738411 0.00692290 0.01453602 0.00041056 +3 +Lattice="-2.174346923828125 0.0 -2.174346923828125 0.0 -2.962695598602295 -0.0 -3.114321231842041 1.4813477993011475 5.288668155670166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.165565490722656 pbc="T T T" +Ge -0.08730863 0.00000000 0.08730863 -0.00529149 -0.00004270 0.01027578 +Ge -2.71368718 0.00000000 2.71368718 0.01320947 0.00153380 -0.01328266 +Au -2.48767138 -1.48134780 0.31332451 -0.00791798 -0.00149110 0.00300690 +3 +Lattice="2.6825904846191406 0.0 2.6825904846191406 2.6825904846191406 0.0 -2.6825904846191406 -2.6825904846191406 5.294864654541016 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.447880744934082 pbc="T T T" +Ba 0.00000000 3.52990961 0.00000000 -0.00196689 -0.00533704 -0.00144835 +Au 0.00000000 0.29145622 0.00000000 0.00439117 -0.15057933 0.00265652 +Au 2.68259048 1.47349858 0.00000000 -0.00242422 0.15591636 -0.00120816 +3 +Lattice="2.7109427452087402 -0.0 2.7109427452087402 2.7109427452087402 -0.0 -2.7109427452087402 -2.7109427452087402 4.665210723876953 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.109777450561523 pbc="T T T" +La 0.00000000 3.11014152 0.00000000 -0.01447040 0.02491722 0.00846536 +Au 2.71094275 4.68827438 0.00000000 0.01059635 -0.00627011 -0.00301435 +Au 2.71094275 1.53200829 0.00000000 0.00387409 -0.01864709 -0.00545103 +3 +Lattice="-1.9467271566390991 -0.0 -1.9467271566390991 -0.0 -3.95499849319458 0.0 -1.9687680006027222 1.97749924659729 3.9154951572418213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.594636917114258 pbc="T T T" +Re -3.87519312 -1.97749758 1.92846656 0.14867076 -0.00722245 -0.15711264 +Re -2.00172281 0.00000163 2.00172329 -0.15878733 0.00290891 0.15341441 +Au -1.95407403 -1.97749758 0.00734734 0.01011643 0.00431355 0.00369823 +3 +Lattice="-3.3500499725341797 0.0 -3.3500499725341797 3.3500499725341797 -3.3500499725341797 -0.0 -1.86990487575531 -1.86990487575531 1.86990487575531" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.472143173217773 pbc="T T T" +Ce -0.12992029 -3.47996926 0.12992029 -0.01084356 0.00098471 0.00320431 +Au -1.42833459 -1.42833364 -1.92171538 0.00580335 -0.00413960 -0.00172509 +Au -0.31165102 -0.31165007 0.31165102 0.00504022 0.00315489 -0.00147924 +3 +Lattice="-2.67673921585083 0.0 -2.67673921585083 2.67673921585083 -2.67673921585083 -0.0 -3.926764965057373 -3.926764965057373 3.926764965057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.835269927978516 pbc="T T T" +Y -0.20513700 -0.20513700 0.20513700 0.10346970 0.11009218 -0.10689376 +Y -1.52046120 -4.19720030 1.52046120 -0.10782441 -0.10419869 0.10580679 +Au -2.20116854 -2.20116854 -0.47557047 0.00435470 -0.00589347 0.00108697 +3 +Lattice="-2.6001460552215576 0.0 -2.6001460552215576 0.0 -3.677163600921631 -0.0 -1.9089899063110352 1.8385818004608154 4.509135723114014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.890148162841797 pbc="T T T" +Ca -2.13937449 0.00000000 2.13937449 -0.00395927 -0.00213512 -0.00084689 +Au -2.34483671 -1.83858180 -0.25530928 -0.03013537 0.00279108 0.03127718 +Au -0.02492241 0.00000000 0.02492241 0.03409461 -0.00065597 -0.03043028 +2 +Lattice="1.9145587682724 0.0 1.9145587682724 1.9145587682724 0.0 -1.9145587682724 0.0 4.316079139709473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.824186325073242 pbc="T T T" +Mo 1.91455829 2.15803957 0.00000000 0.00530732 0.00394231 -0.00534699 +Au -0.00000054 0.00000000 0.00000000 -0.00530729 -0.00394231 0.00534703 +2 +Lattice="1.9221020936965942 -0.0 1.9221020936965942 1.9221020936965942 -0.0 -1.9221020936965942 -0.0 4.432460784912109 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.691140174865723 pbc="T T T" +P 1.92210162 2.21623015 0.00000000 0.00234263 -0.00023328 -0.00290750 +Au -0.00000054 -0.00000038 0.00000000 -0.00234266 0.00023328 0.00290748 +2 +Lattice="2.951650857925415 -9.280000199396454e-07 2.9516513347625732 2.9516513347625732 -2.951650857925415 -9.280000199396454e-07 3.9355993270874023 0.983948826789856 -0.9839473962783813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.638044357299805 pbc="T T T" +Sm 0.00000000 0.00000000 0.00000000 0.00021669 0.00686015 0.00541507 +Au 4.91945076 -0.98385155 0.98385155 -0.00021670 -0.00686016 -0.00541507 +2 +Lattice="2.5224449634552 -0.0 2.5224449634552 2.5224449634552 0.0 -2.5224449634552 -0.0 3.5672760009765625 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.489834308624268 pbc="T T T" +Ca 2.52244425 1.78363800 0.00000000 0.00093367 -0.00339168 0.00022801 +Au -0.00000071 0.00000000 0.00000000 -0.00093365 0.00339169 -0.00022801 +3 +Lattice="-2.5924556255340576 -0.0 -2.5924556255340576 -0.0 -3.6662895679473877 -0.0 -4.217368125915527 1.8331447839736938 6.809823989868164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.799358367919922 pbc="T T T" +Au -3.13409209 -1.83314478 0.54163837 -0.00410411 0.00232169 -0.00674107 +I -4.92229223 -1.83314478 2.32983851 -0.29473042 -0.00165750 0.30413279 +I -5.56326008 0.00000000 5.56326199 0.29883453 -0.00066419 -0.29739174 +3 +Lattice="2.257122039794922 0.0 2.257122039794922 2.257122039794922 0.0 -2.257122039794922 -2.257122039794922 6.3402628898620605 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.743995666503906 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.01029054 0.00548475 0.01051478 +Cl 2.25712204 1.61062229 0.00000000 0.00030737 0.07697874 -0.00610136 +Cl 0.00000000 4.72964048 0.00000000 0.00998315 -0.08246368 -0.00441341 +3 +Lattice="-1.9988194704055786 0.0 -1.9988194704055786 1.9988194704055786 -1.9988194704055786 0.0 -3.8325371742248535 -3.8325371742248535 3.8325371742248535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.31174373626709 pbc="T T T" +Cu -1.88875175 -3.88757062 1.88875175 0.00194205 -0.00278264 -0.00123337 +Au -2.01554155 -2.01554084 0.01672194 0.03271618 0.03703013 -0.03288877 +Au -3.76078153 -3.76078081 3.76078153 -0.03465822 -0.03424749 0.03412212 +3 +Lattice="1.9514209032058716 0.0 1.9514209032058716 1.9514209032058716 -0.0 -1.9514209032058716 -1.9514209032058716 5.930995941162109 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.767189025878906 pbc="T T T" +Ir 1.95142043 2.09319758 0.00000000 -0.01228581 -0.06389640 0.00413091 +Ir -0.00000055 3.83779836 0.00000000 0.00065757 0.04559669 -0.00605272 +Au -0.00000055 0.00000000 0.00000000 0.01162827 0.01829973 0.00192180 +3 +Lattice="2.6291658878326416 1.0499999802959792e-07 2.6291656494140625 2.6291658878326416 1.0499999802959792e-07 -2.6291656494140625 -2.6291658878326416 4.300477504730225 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.9772367477417 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00097904 0.00369408 -0.00047768 +Au 2.62916565 1.46444654 0.00000000 0.00003392 0.04440460 0.00130568 +Au -0.00000008 2.83603120 0.00000000 -0.00101296 -0.04809871 -0.00082801 +3 +Lattice="1.9380216598510742 -0.0 1.9380216598510742 1.9380216598510742 0.0 -1.9380216598510742 -1.9380216598510742 5.075904846191406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.90247631072998 pbc="T T T" +H 0.00000000 3.38393593 0.00000000 -0.00074417 -0.00041566 -0.00144756 +Au 1.93802166 4.77925920 0.00000000 0.00329901 -0.22514138 0.00022980 +Au 1.93802166 1.98861253 0.00000000 -0.00255483 0.22555700 0.00121776 +3 +Lattice="-1.974348783493042 -0.0 -1.974348783493042 1.974348783493042 -1.974348783493042 0.0 -3.8031842708587646 -3.8031842708587646 3.8031842708587646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.502591133117676 pbc="T T T" +Co -1.87734020 -3.85168839 1.87734044 0.00515444 -0.00221272 -0.00335517 +Au -1.99562967 -1.99562919 0.02128125 -0.07227324 -0.06889246 0.07479618 +Au -1.75905061 -5.70774746 3.73339963 0.06711879 0.07110515 -0.07144099 +3 +Lattice="-1.9807066917419434 -0.0 -1.9807066917419434 -0.0 -3.9419426918029785 0.0 -2.0342354774475098 1.9709713459014893 4.014942169189453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.533058166503906 pbc="T T T" +Rh -2.01639271 0.00000000 2.01639271 -0.00090872 -0.01086722 -0.00613382 +Au -2.01644874 -1.97097135 0.03574210 0.03142603 0.00326861 -0.02667815 +Au -3.99704313 -1.97097135 2.01633644 -0.03051728 0.00759863 0.03281200 +3 +Lattice="2.719073534011841 -0.0 2.719073534011841 2.719073534011841 -0.0 -2.719073534011841 -2.719073534011841 5.4796953201293945 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.314840316772461 pbc="T T T" +La 2.71907282 1.67732859 0.00000000 0.01072935 -0.64986277 0.01484264 +La -0.00000077 3.80236673 0.00000000 -0.00991718 0.65857702 -0.00739298 +Au -0.00000077 0.00000000 0.00000000 -0.00081218 -0.00871415 -0.00744966 +3 +Lattice="1.9719372987747192 0.0 1.9719372987747192 1.9719372987747192 0.0 -1.9719372987747192 -1.9719372987747192 6.019543170928955 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.554332733154297 pbc="T T T" +Pt 1.97193670 2.04661202 0.00000000 -0.00053980 0.13441326 -0.00086496 +Pt -0.00000056 3.97292757 0.00000000 -0.00200553 -0.14053063 -0.00069830 +Au -1.97193789 6.01954126 0.00000000 0.00254533 0.00611740 0.00156327 +3 +Lattice="-2.0061542987823486 0.0 -2.0061542987823486 -0.0 -2.8370914459228516 0.0 -2.8732821941375732 1.4185457229614258 4.879436492919922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.890297889709473 pbc="T T T" +Ni -2.58423901 0.00000000 2.58423901 0.00032618 -0.00468637 -0.00055270 +Au -2.39080596 -1.41854572 0.38465178 -0.02690590 0.00055871 0.02644920 +Au -4.78382635 -1.41854572 2.77767229 0.02657972 0.00412767 -0.02589650 +2 +Lattice="2.9482500553131104 -9.269999736716272e-07 2.9482505321502686 2.9482505321502686 -2.9482500553131104 -9.269999736716272e-07 3.9310476779937744 0.9827980995178223 -0.9827967286109924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.391765594482422 pbc="T T T" +Eu 0.00000000 0.00000000 0.00000000 0.01431824 0.00522512 0.00608700 +Au 4.91377449 -0.98272651 0.98272651 -0.01431823 -0.00522513 -0.00608700 +3 +Lattice="-2.1516780853271484 0.0 -2.1516780853271484 0.0 -4.061481952667236 -0.0 -2.4099929332733154 2.030740976333618 4.561671257019043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.521770477294922 pbc="T T T" +Te -2.32388878 0.00000102 2.32388878 -0.00990138 0.00709106 -0.00303819 +Au -2.11328888 -2.03074002 -0.03838923 -0.05927231 -0.00227939 0.06506988 +Au -0.12449582 0.00000102 0.12449582 0.06917368 -0.00481168 -0.06203165 +3 +Lattice="-2.6050050258636475 -0.0 -2.6050050258636475 -0.0 -3.6839375495910645 0.0 -1.923399806022644 1.8419687747955322 4.528404712677002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.558782577514648 pbc="T T T" +Eu -2.15060234 0.00000000 2.15060234 -0.00256338 0.01177268 0.00391220 +Au -2.35962415 -1.84196877 -0.24538083 -0.02063608 -0.00660967 0.01880588 +Au -0.01818080 0.00000000 0.01818080 0.02319951 -0.00516299 -0.02271808 +3 +Lattice="-2.011021375656128 0.0 -2.011021375656128 0.0 -2.8440167903900146 -0.0 -3.293452262878418 1.4220083951950073 5.304473400115967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.643316268920898 pbc="T T T" +P -2.86597562 0.00000000 2.86597562 0.00757045 0.00518631 -0.00434064 +Au -2.49063826 -1.42200840 0.47961694 -0.08288649 -0.00104993 0.08095138 +Au -5.25233412 -1.42200840 3.24131298 0.07531603 -0.00413637 -0.07661074 +2 +Lattice="2.011942148208618 0.0 2.011942148208618 2.011942148208618 -0.0 -2.011942148208618 -0.0 4.180611610412598 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.484724998474121 pbc="T T T" +Nb 2.01194167 2.09030581 0.00000000 0.00590742 0.00459377 0.00063688 +Au -0.00000057 0.00000000 0.00000000 -0.00590740 -0.00459377 -0.00063687 +3 +Lattice="-2.067462921142578 0.0 -2.067462921142578 2.067462921142578 -2.067462921142578 0.0 -3.9183168411254883 -3.9183168411254883 3.9183168411254883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.520549774169922 pbc="T T T" +Ti -1.92305720 -3.99051952 1.92305720 -0.00137015 0.00177558 0.00012862 +Au -2.03984070 -2.03983998 -0.02762229 0.06416736 0.06229366 -0.06203533 +Au -3.87373662 -3.87373614 3.87373662 -0.06279720 -0.06406923 0.06190670 +3 +Lattice="-1.8439089059829712 -0.0 -1.8439089059829712 -0.0 -4.252037048339844 0.0 -2.0858237743377686 2.126018524169922 3.92973256111145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.985103607177734 pbc="T T T" +Mo -3.92616439 -2.12601662 2.08225608 0.12117651 -0.00328078 -0.12388787 +Mo -2.00875354 0.00000181 2.00875449 -0.11897345 0.00039374 0.11083892 +Au -1.92454708 -2.12601662 0.08063902 -0.00220308 0.00288706 0.01304904 +3 +Lattice="-2.5404868125915527 0.0 -2.5404868125915527 0.0 -3.592780590057373 -0.0 -2.8953540325164795 1.7963902950286865 5.435840606689453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.245988845825195 pbc="T T T" +Bi -2.83137321 -1.79639030 0.29088846 -0.10158027 -0.00459030 0.10422883 +Bi -5.26324129 -1.79639030 2.72275662 0.10229686 -0.00019966 -0.10632311 +Au -2.77706385 0.00000000 2.77706599 -0.00071661 0.00478996 0.00209425 +3 +Lattice="-1.9984285831451416 -9.99999993922529e-09 -1.9984285831451416 -3.2999999177718564e-08 -3.2870633602142334 3.099999901223782e-08 -2.457371473312378 1.6435316801071167 4.4558000564575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.359211921691895 pbc="T T T" +Cu -2.30439115 -0.00000085 2.30439115 -0.00102976 -0.00063016 0.00075805 +Au -2.23935866 -1.64353251 0.24092998 0.09693193 0.00067386 -0.09663199 +Au -4.36785221 -1.64353251 2.36942363 -0.09590220 -0.00004370 0.09587392 +3 +Lattice="-2.0081377029418945 -0.0 -2.0081377029418945 2.0081377029418945 -2.0081377029418945 -0.0 -4.312906265258789 -4.312906265258789 4.312906265258789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.177913665771484 pbc="T T T" +Nb -0.03166345 -2.03980017 -1.97647357 0.32573524 0.33777413 -0.33440828 +Nb -2.17422748 -4.18236399 2.17422795 -0.31968608 -0.32612336 0.32254982 +Au -2.10701418 -2.10701346 0.09887717 -0.00604912 -0.01165082 0.01185845 +3 +Lattice="-2.904484272003174 -0.0 -2.904484272003174 2.904484272003174 -2.904484272003174 0.0 -2.871281623840332 -2.871281623840332 2.871281623840332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.859718322753906 pbc="T T T" +Sb -0.10224622 -3.00672960 -2.80223680 0.05187815 0.06153248 -0.05489218 +Sb -0.84377956 -3.74826312 0.84378082 -0.05397455 -0.05224933 0.05554137 +Au -1.92525506 -1.92525423 -0.97922802 0.00209636 -0.00928320 -0.00064922 +2 +Lattice="2.533254623413086 0.0 2.533254623413086 2.533254623413086 0.0 -2.533254623413086 0.0 3.5825724601745605 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.264245986938477 pbc="T T T" +Pr 2.53325391 1.79128623 0.00000000 0.00146688 -0.00005023 0.01054511 +Au -0.00000072 0.00000000 0.00000000 -0.00146691 0.00005023 -0.01054511 +3 +Lattice="-3.293501377105713 -0.0 -3.293501377105713 3.293501377105713 -3.293501377105713 -0.0 -1.9145549535751343 -1.9145549535751343 1.9145549535751343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.05331802368164 pbc="T T T" +Y -0.17853624 -3.47203660 0.17853624 -0.00481230 0.00649314 -0.00120920 +Au -1.41692638 -1.41692543 -1.87657499 -0.00036033 -0.00376200 0.00159897 +Au -0.31909239 -0.31909147 0.31909239 0.00517260 -0.00273108 -0.00038978 +3 +Lattice="2.001431703567505 -0.0 2.001431703567505 2.001431703567505 -0.0 -2.001431703567505 -2.001431703567505 5.508070945739746 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.890481948852539 pbc="T T T" +Ni 0.00000000 3.67204714 0.00000000 -0.00198066 -0.00812727 -0.00129974 +Au 2.00143170 5.37262154 0.00000000 0.00153841 -0.03770218 0.00155869 +Au 2.00143170 1.97147250 0.00000000 0.00044227 0.04582942 -0.00025895 +2 +Lattice="2.036036491394043 0.0 2.036036491394043 2.036036491394043 -0.0 -2.036036491394043 0.0 2.8793885707855225 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.75838041305542 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00055352 -0.00269234 -0.00451381 +O 2.03603649 1.43969429 0.00000000 -0.00055351 0.00269234 0.00451384 +3 +Lattice="1.8534711599349976 -0.0 1.8534711599349976 1.8534711599349976 -0.0 -1.8534711599349976 -1.8534711599349976 11.251261711120605 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.455840110778809 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00057609 -0.00732158 -0.00276773 +Se 1.85347116 3.12062430 0.00000000 -0.00074027 0.01000702 0.00158735 +Se 0.00000000 8.13063717 0.00000000 0.00016418 -0.00268544 0.00118037 +3 +Lattice="-2.4912798404693604 0.0 -2.4912798404693604 0.0 -3.5232017040252686 -0.0 -1.8162033557891846 1.7616008520126343 4.307483196258545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.363168716430664 pbc="T T T" +Hf -2.04122829 0.00000000 2.04122829 -0.00196814 -0.00089800 0.00299297 +Au -2.25969815 -1.76160085 -0.23158155 -0.00323001 -0.00014791 0.00264998 +Au -0.00655513 0.00000000 0.00655513 0.00519812 0.00104592 -0.00564294 +3 +Lattice="-1.9301508665084839 0.0 -1.9301508665084839 -0.0 -3.5598559379577637 0.0 -1.9339255094528198 1.7799279689788818 3.8640763759613037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.856063842773438 pbc="T T T" +Cu -3.81451011 -1.77992797 1.88435984 0.00169079 0.00107026 -0.00029070 +Cu -1.98223281 0.00000000 1.98223329 0.00242175 0.00172314 -0.00307188 +Au -1.93140876 -1.77992797 0.00125840 -0.00411253 -0.00279339 0.00336261 +2 +Lattice="1.9435784816741943 -0.0 1.9435784816741943 1.9435784816741943 0.0 -1.9435784816741943 0.0 2.7486350536346436 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.00555419921875 pbc="T T T" +H 1.94357789 1.37431753 0.00000000 -0.00333160 0.00474712 -0.00277846 +Au -0.00000055 0.00000000 0.00000000 0.00333160 -0.00474714 0.00277846 +3 +Lattice="1.997100830078125 0.0 1.997100830078125 1.997100830078125 -0.0 -1.997100830078125 -1.997100830078125 5.814229965209961 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.72186279296875 pbc="T T T" +Re 1.99710023 2.08521533 0.00000000 -0.00678228 -0.79101330 -0.00903456 +Re -0.00000056 3.72901440 0.00000000 0.00407117 0.77164888 -0.00167140 +Au -0.00000056 0.00000000 0.00000000 0.00271118 0.01936440 0.01070598 +3 +Lattice="-2.4216747283935547 -0.0 -2.4216747283935547 0.0 -3.4247756004333496 -0.0 -1.7977608442306519 1.7123878002166748 4.219435691833496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.978068351745605 pbc="T T T" +Au -2.22040248 -1.71238780 -0.20127144 0.01775691 0.00101302 -0.01743852 +Au -4.21273422 -1.71238780 1.79106033 -0.02973660 -0.00324314 0.02177931 +S -2.00573111 0.00000000 2.00573182 0.01197968 0.00223012 -0.00434080 +2 +Lattice="2.855337381362915 -8.970000067165529e-07 2.8553378582000732 2.8553378582000732 -2.855337381362915 -8.970000067165529e-07 3.807116746902466 0.9517799019813538 -0.9517785906791687" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.278257846832275 pbc="T T T" +Te 0.00000000 0.00000000 0.00000000 -0.00488221 0.01317218 0.00495261 +Au 4.75889587 -0.95177913 0.95177913 0.00488219 -0.01317218 -0.00495262 +3 +Lattice="-3.30602765083313 0.0 -3.30602765083313 3.30602765083313 -3.30602765083313 0.0 -1.8760024309158325 -1.8760024309158325 1.8760024309158325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.334010124206543 pbc="T T T" +Er -0.14865798 -3.45468473 0.14865798 -0.01404097 -0.00540184 -0.00315030 +Au -1.41467512 -1.41467416 -1.89135265 0.00783142 0.00163769 0.00589007 +Au -0.31266537 -0.31266445 0.31266537 0.00620954 0.00376416 -0.00273973 +3 +Lattice="1.9723572731018066 -0.0 1.9723572731018066 1.9723572731018066 0.0 -1.9723572731018066 -1.9723572731018066 5.646650314331055 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.714489936828613 pbc="T T T" +Co 0.00000000 3.76443338 0.00000000 0.00293385 -0.01045658 0.00343675 +Au 1.97235727 5.51138926 0.00000000 -0.00169440 -0.16239846 0.00022399 +Au 1.97235727 2.01747775 0.00000000 -0.00123948 0.17285517 -0.00366072 +3 +Lattice="1.9729989767074585 0.0 1.9729989767074585 1.9729989767074585 0.0 -1.9729989767074585 -1.9729989767074585 6.0700883865356445 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.565640449523926 pbc="T T T" +Rh 0.00000000 4.04672575 0.00000000 0.00034920 -0.01033918 -0.00525421 +Au 1.97299898 6.01535749 0.00000000 -0.00027088 -0.06719109 0.00495669 +Au 1.97299898 2.07809353 0.00000000 -0.00007834 0.07753021 0.00029751 +3 +Lattice="-2.0813326835632324 0.0 -2.0813326835632324 2.0813326835632324 -2.0813326835632324 0.0 -2.8526175022125244 -2.8526175022125244 2.8526175022125244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.36698055267334 pbc="T T T" +H -1.20796669 -3.28929877 1.20796669 -0.00128932 -0.00827450 -0.00127401 +Au -1.84547234 -1.84547186 -0.23586018 -0.13259532 -0.12834084 0.13289520 +Au -2.65179372 -2.65179300 2.65179372 0.13388462 0.13661537 -0.13162120 +3 +Lattice="-2.4121203422546387 6.550000080096652e-07 -2.4121196269989014 2.4121203422546387 -2.4121196269989014 6.550000080096652e-07 -2.826353073120117 -2.826353073120117 2.826353073120117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.832314491271973 pbc="T T T" +Si -2.79607272 -2.79607272 2.79607272 -0.09387511 -0.08669788 0.08486754 +Si -1.11047661 -3.52259612 1.11047721 0.08501932 0.08499700 -0.07898048 +Au -1.74615824 -1.74615765 -0.66596133 0.00885578 0.00170086 -0.00588707 +3 +Lattice="-3.3554959297180176 -0.0 -3.3554959297180176 3.3554959297180176 -3.3554959297180176 0.0 -1.7895258665084839 -1.7895258665084839 1.7895258665084839" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.208362579345703 pbc="T T T" +Pm -0.07450909 -3.43000412 0.07450909 -0.01177130 -0.00077437 0.00109050 +Au -1.41675997 -1.41675901 -1.93873608 0.00552457 -0.00098230 -0.00099820 +Au -0.29826108 -0.29826015 0.29826108 0.00624671 0.00175670 -0.00009228 +2 +Lattice="2.1014668941497803 -0.0 2.1014668941497803 2.1014668941497803 -0.0 -2.1014668941497803 0.0 6.784750938415527 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.7777824401855469 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00157218 0.00193532 -0.00026881 +Kr 2.10146689 3.39237547 0.00000000 -0.00157219 -0.00193532 0.00026882 +3 +Lattice="-1.8556421995162964 0.0 -1.8556421995162964 -0.0 -2.6242713928222656 0.0 -2.285759687423706 1.3121356964111328 4.141401767730713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.220502853393555 pbc="T T T" +Au -1.99901426 -1.31213570 0.14337254 -0.01630138 -0.00503162 0.00536479 +N -3.44468999 -1.31213570 1.58904839 -0.29800981 0.00029990 0.29099679 +N -2.83909798 0.00000000 2.83909845 0.31431124 0.00473155 -0.29636157 +3 +Lattice="-1.9377464056015015 0.0 -1.9377464056015015 -0.0 -2.740387201309204 0.0 -2.621161460876465 1.370193600654602 4.558907985687256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.902626037597656 pbc="T T T" +H -2.39335608 0.00000000 2.39335608 -0.00197709 0.00202628 -0.00014834 +Au -2.37563848 -1.37019360 0.43789202 -0.15423521 0.00059022 0.15667005 +Au -4.34882021 -1.37019360 2.41107392 0.15621227 -0.00261651 -0.15652175 +3 +Lattice="-2.0359840393066406 0.0 -2.0359840393066406 2.0359840393066406 -2.0359840393066406 0.0 -3.5244498252868652 -3.5244498252868652 3.5244498252868652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.485361099243164 pbc="T T T" +Au -1.92304277 -1.92304277 -0.11294058 0.00708780 0.00479859 -0.00443333 +Au -5.49086857 -3.45488453 1.41890132 -0.00660113 -0.00160098 0.00438726 +F -1.67097175 -3.70695567 1.67097235 -0.00048668 -0.00319761 0.00004601 +3 +Lattice="-1.995790719985962 -0.0 -1.995790719985962 0.0 -4.09723424911499 -0.0 -1.9787006378173828 2.048617124557495 3.9744913578033447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.769107818603516 pbc="T T T" +W -1.98439693 -0.00000094 1.98439693 0.00589746 -0.00890248 -0.01034236 +Au -2.01017213 -2.04861808 0.01438136 0.13804081 0.00678563 -0.13602664 +Au -3.95441246 -2.04861808 1.95862186 -0.14393830 0.00211687 0.14636900 +2 +Lattice="2.9545586109161377 -9.290000093642448e-07 2.954559087753296 2.954559087753296 -2.9545586109161377 -9.290000093642448e-07 3.939513921737671 0.9849557280540466 -0.984954297542572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.097402572631836 pbc="T T T" +Pm 0.00000000 0.00000000 0.00000000 -0.01055426 -0.00427054 0.00525161 +Au 4.92431593 -0.98480195 0.98480195 0.01055427 0.00427054 -0.00525161 +3 +Lattice="-2.7194294929504395 0.0 -2.7194294929504395 0.0 -3.845724105834961 -0.0 -2.511223793029785 1.9228620529174805 5.230653285980225" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.315946578979492 pbc="T T T" +La -0.10554806 0.00000000 0.10554806 -0.47004190 0.00261819 0.46949410 +La -2.47507787 0.00000000 2.47507787 0.46316445 0.00006571 -0.46085709 +Au -2.65002775 -1.92286205 -0.06940173 0.00687741 -0.00268390 -0.00863702 +3 +Lattice="-3.3245928287506104 -0.0 -3.3245928287506104 3.3245928287506104 -3.3245928287506104 0.0 -1.8463236093521118 -1.8463236093521118 1.8463236093521118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.777929306030273 pbc="T T T" +Tb -0.12268609 -3.44727802 0.12268609 -0.00771084 0.01261360 0.00841194 +Au -1.41592062 -1.41591966 -1.90867221 0.00290737 -0.00871876 -0.00323438 +Au -0.30772084 -0.30771992 0.30772084 0.00480345 -0.00389486 -0.00517754 +3 +Lattice="-2.113450288772583 -0.0 -2.113450288772583 0.0 -2.988870143890381 -0.0 -5.393462181091309 1.4944350719451904 7.5069122314453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.558706283569336 pbc="T T T" +Au -2.78462958 -1.49443507 0.67117995 -0.04242450 -0.00074556 0.03856020 +Au -0.42215544 0.00000000 0.42215604 0.03945416 0.00020318 -0.03549512 +Kr -4.30012369 0.00000000 4.30012417 0.00297034 0.00054252 -0.00306505 +3 +Lattice="-3.3513236045837402 0.0 -3.3513236045837402 3.3513236045837402 -3.3513236045837402 0.0 -1.8272110223770142 -1.8272110223770142 1.8272110223770142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.758625030517578 pbc="T T T" +Pr -0.10103433 -3.45235705 0.10103433 0.00281879 0.00190435 0.01219393 +Au -1.42164409 -1.42164314 -1.92967951 -0.00057711 -0.00892502 -0.00805110 +Au -0.30453691 -0.30453596 0.30453691 -0.00224169 0.00702062 -0.00414283 +2 +Lattice="2.038933038711548 0.0 2.038933038711548 2.038933038711548 -0.0 -2.038933038711548 0.0 2.883486270904541 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.660867691040039 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00818952 0.00826469 0.01842510 +C 2.03893304 1.44174314 0.00000000 -0.00818952 -0.00826470 -0.01842511 +2 +Lattice="2.5530173778533936 -0.0 2.5530173778533936 2.5530173778533936 0.0 -2.5530173778533936 0.0 3.6104700565338135 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.674665451049805 pbc="T T T" +Ce 2.55301666 1.80523503 0.00000000 -0.00734527 -0.00081155 -0.00143697 +Au -0.00000072 0.00000000 0.00000000 0.00734533 0.00081154 0.00143697 +3 +Lattice="-1.9039700031280518 0.0 -1.9039700031280518 1.9039700031280518 -1.9039700031280518 0.0 -6.646167755126953 -6.646167755126953 6.646167755126953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.477999687194824 pbc="T T T" +Au -2.85004592 -2.85004592 0.94607651 0.00455176 0.00369239 -0.00355752 +He -6.52785349 -6.52785349 6.52785397 0.00099677 0.00165856 -0.00179972 +He -3.91443610 -5.81840611 3.91443658 -0.00554853 -0.00535095 0.00535723 +2 +Lattice="2.5188148021698 -0.0 2.5188148021698 2.5188148021698 0.0 -2.5188148021698 -0.0 3.5621626377105713 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.487369537353516 pbc="T T T" +Pm 2.51881409 1.78108132 0.00000000 0.00101723 0.00016696 -0.00222250 +Au -0.00000071 0.00000000 0.00000000 -0.00101720 -0.00016696 0.00222249 +3 +Lattice="2.7390129566192627 0.0 2.7390129566192627 2.7390129566192627 -0.0 -2.7390129566192627 -2.7390129566192627 6.980403423309326 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.881752014160156 pbc="T T T" +Sr 2.73901224 1.76799774 0.00000000 0.00181302 -0.14743960 -0.00312833 +Sr -0.00000077 5.21240568 0.00000000 0.00294988 0.15113026 0.00459175 +Au -0.00000077 0.00000000 0.00000000 -0.00476291 -0.00369071 -0.00146342 +3 +Lattice="1.9473938941955566 -0.0 1.9473938941955566 1.9473938941955566 0.0 -1.9473938941955566 -1.9473938941955566 6.305739402770996 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74444007873535 pbc="T T T" +Re 0.00000000 4.20382595 0.00000000 -0.01145536 -0.00479888 0.00278012 +Au 1.94739389 6.22897959 0.00000000 0.00885746 0.16180488 0.00077073 +Au 1.94739389 2.17867208 0.00000000 0.00259790 -0.15700591 -0.00355084 +3 +Lattice="-2.0328402519226074 -0.0 -2.0328402519226074 2.0328402519226074 -2.0328402519226074 0.0 -3.5819661617279053 -3.5819661617279053 3.5819661617279053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.128070831298828 pbc="T T T" +V -5.51862478 -3.48578477 1.45294499 -0.18362324 -0.18299550 0.18175380 +V -1.80654502 -3.83938599 1.80654621 0.19628091 0.20150989 -0.19821887 +Au -1.87160170 -1.87160230 -0.16123749 -0.01265766 -0.01851443 0.01646505 +3 +Lattice="-1.788251280784607 0.0 -1.788251280784607 0.0 -7.018355369567871 -0.0 -3.8543717861175537 3.5091776847839355 5.642622947692871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.569974899291992 pbc="T T T" +Au -2.47695756 -3.50917816 0.68870682 0.02464557 0.00352771 -0.02806406 +He -5.57955408 -3.50917816 3.79130340 -0.01382861 0.00367084 0.01437125 +He -3.22873282 -0.00000056 3.22873330 -0.01081700 -0.00719851 0.01369282 +3 +Lattice="-2.799088478088379 0.0 -2.799088478088379 2.799088478088379 -2.799088478088379 0.0 -2.7243309020996094 -2.7243309020996094 2.7243309020996094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.133883476257324 pbc="T T T" +Sn -0.88319224 -3.68227959 0.88319224 -0.00035904 -0.00351926 0.00374805 +Au -1.82745051 -1.82744932 -0.97163785 0.04076453 0.04470562 -0.04047900 +Au -0.01369157 -0.01369038 0.01369157 -0.04040550 -0.04118636 0.03673095 +3 +Lattice="2.505021333694458 0.0 2.505021333694458 2.505021333694458 0.0 -2.505021333694458 -2.505021333694458 6.154781818389893 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.250101089477539 pbc="T T T" +Y 2.50502062 1.73624909 0.00000000 0.00401513 0.31202495 0.00193584 +Y -0.00000071 4.41853237 0.00000000 -0.00849699 -0.30649549 -0.00160798 +Au -0.00000071 0.00000000 0.00000000 0.00448185 -0.00552949 -0.00032786 +3 +Lattice="2.114506959915161 -0.0 2.114506959915161 2.114506959915161 -0.0 -2.114506959915161 -2.114506959915161 5.304293632507324 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.942560195922852 pbc="T T T" +Zn 0.00000000 3.53619599 0.00000000 0.00799319 0.00172347 -0.00003925 +Au 2.11450696 5.18270302 0.00000000 -0.00406955 0.10331918 0.00091138 +Au 2.11450696 1.88968909 0.00000000 -0.00392363 -0.10504268 -0.00087213 +2 +Lattice="1.9205741882324219 0.0 1.9205741882324219 1.9205741882324219 -1.9205741882324219 0.0 3.7504637241363525 1.8298895359039307 -1.8298895359039307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.418845176696777 pbc="T T T" +Fe 0.00000000 0.00000000 0.00000000 0.00492443 0.00252663 -0.00515031 +Au 3.79580617 -0.04534231 0.04534231 -0.00492436 -0.00252664 0.00515027 +3 +Lattice="-2.271040916442871 0.0 -2.271040916442871 -0.0 -3.2117366790771484 0.0 -2.9442787170410156 1.6058683395385742 5.215319633483887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.634033203125 pbc="T T T" +Hf -0.03908027 0.00000000 0.03908027 0.00490988 0.01138739 0.00082364 +Hf -2.68078637 0.00000000 2.68078637 -0.00839247 -0.00574620 0.00298217 +Au -2.49545360 -1.60586834 0.22441286 0.00348258 -0.00564120 -0.00380580 +3 +Lattice="-2.0142595767974854 0.0 -2.0142595767974854 0.0 -4.102082252502441 -0.0 -2.041152238845825 2.0510411262512207 4.0554118156433105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.152260780334473 pbc="T T T" +Ag -2.03218746 0.00000000 2.03218746 -0.00021290 -0.00194703 0.00153928 +Au -2.02636075 -2.05104113 0.01210123 0.00766269 0.00128782 -0.00845475 +Au -4.05227375 -2.05104113 2.03801417 -0.00744976 0.00065921 0.00691546 +2 +Lattice="2.1199793815612793 0.0 2.1199793815612793 2.1199793815612793 -2.1199793815612793 -0.0 4.1148481369018555 1.9948686361312866 -1.9948686361312866" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.387995719909668 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 0.00294675 0.00415350 -0.00568989 +Au 4.17740345 -0.06255537 0.06255537 -0.00294676 -0.00415350 0.00568989 +2 +Lattice="2.3742496967315674 -0.0 2.3742496967315674 2.3742496967315674 -0.0 -2.3742496967315674 0.0 3.3576958179473877 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.544716835021973 pbc="T T T" +Hf 2.37424898 1.67884791 0.00000000 -0.00554560 0.00818325 -0.00354417 +Au -0.00000067 0.00000000 0.00000000 0.00554562 -0.00818324 0.00354417 +3 +Lattice="-1.962369441986084 0.0 -1.962369441986084 1.962369441986084 -1.962369441986084 -0.0 -4.176053524017334 -4.176053524017334 4.176053524017334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.984477996826172 pbc="T T T" +W -6.14142752 -4.17905855 2.21668983 0.56150806 0.55783010 -0.56667769 +W -2.12690711 -4.08927679 2.12690806 -0.56101483 -0.55679327 0.55985868 +Au -2.04614043 -2.04614091 0.08377211 -0.00049323 -0.00103676 0.00681904 +3 +Lattice="-2.5867807865142822 -0.0 -2.5867807865142822 2.5867807865142822 -2.5867807865142822 -0.0 -3.1153950691223145 -3.1153950691223145 3.1153950691223145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.248052597045898 pbc="T T T" +Eu 2.75435305 -2.41920733 -0.16757286 -0.39213923 -0.38179326 0.38239086 +Eu -1.38224196 -3.96902132 1.38224125 0.40338001 0.37956804 -0.39532200 +Au -1.90072536 -1.90072393 -0.68605626 -0.01124073 0.00222519 0.01293118 +3 +Lattice="-2.613328456878662 0.0 -2.613328456878662 -0.0 -3.695849657058716 -0.0 -1.394995927810669 1.847924828529358 4.008324146270752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.674308776855469 pbc="T T T" +Ga -0.02771456 0.00000000 0.02771456 0.18803191 -0.00094149 -0.17815006 +Ga -1.77339125 0.00000000 1.77339125 -0.18182345 -0.00235887 0.18041584 +Au -2.20721722 -1.84792483 -0.40611127 -0.00620845 0.00330037 -0.00226581 +2 +Lattice="1.9167834520339966 -0.0 1.9167834520339966 1.9167834520339966 0.0 -1.9167834520339966 -0.0 4.211985111236572 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.051356315612793 pbc="T T T" +Re 1.91678298 2.10599232 0.00000000 -0.00277607 -0.00433491 -0.00810552 +Au -0.00000054 -0.00000027 0.00000000 0.00277615 0.00433491 0.00810555 +3 +Lattice="-2.503857135772705 -0.0 -2.503857135772705 0.0 -3.5409882068634033 -0.0 -1.829403281211853 1.7704941034317017 4.333260536193848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.400760650634766 pbc="T T T" +Zr -2.05422187 0.00000000 2.05422187 0.00026719 0.00631222 -0.00408519 +Au -2.26907134 -1.77049410 -0.23478584 -0.01333620 -0.00287765 0.01484609 +Au -0.00996929 0.00000000 0.00996929 0.01306898 -0.00343458 -0.01076088 +3 +Lattice="1.9924739599227905 0.0 1.9924739599227905 1.9924739599227905 0.0 -1.9924739599227905 -1.9924739599227905 5.540746212005615 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.252362251281738 pbc="T T T" +Au 1.99247348 5.44942284 0.00000000 -0.00163086 -0.05246368 -0.00127105 +Au 1.99247348 1.93823671 0.00000000 0.00145930 0.05410698 0.00165066 +F -0.00000056 3.69382977 0.00000000 0.00017156 -0.00164338 -0.00037964 +3 +Lattice="-2.271918773651123 -0.0 -2.271918773651123 2.271918773651123 -2.271918773651123 -0.0 -3.9480459690093994 -3.9480459690093994 3.9480459690093994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.165103912353516 pbc="T T T" +Hf -0.02521844 -0.02521844 0.02521844 -0.07071428 -0.06418959 0.06235214 +Hf -1.84950602 -4.12142467 1.84950602 0.06635563 0.07187761 -0.07095866 +Au -2.07332158 -2.07332158 -0.19859719 0.00435863 -0.00768803 0.00860651 +2 +Lattice="2.5841052532196045 -0.0 2.5841052532196045 2.5841052532196045 0.0 -2.5841052532196045 0.0 3.6544768810272217 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.551528453826904 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00105410 -0.00263109 -0.00067261 +I 2.58410525 1.82723844 0.00000000 -0.00105411 0.00263113 0.00067262 +3 +Lattice="-2.020035982131958 -0.0 -2.020035982131958 2.020035982131958 -2.020035982131958 0.0 -4.086765289306641 -4.086765289306641 4.086765289306641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.475510597229004 pbc="T T T" +Ag -4.07838631 -4.07838631 4.07838631 0.06550272 0.06396563 -0.06452075 +Ag -2.05954409 -4.07957983 2.05954409 -0.06473797 -0.06393927 0.06387733 +Au -2.03560042 -2.03560042 0.01556452 -0.00076473 -0.00002635 0.00064344 +2 +Lattice="1.9163850545883179 0.0 1.9163850545883179 1.9163850545883179 -1.9163850545883179 -0.0 3.8631248474121094 1.9467397928237915 -1.9467397928237915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.583395004272461 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 0.00678539 0.00640697 -0.00884511 +Au 3.84794760 0.01517736 -0.01517736 -0.00678533 -0.00640705 0.00884511 +3 +Lattice="-1.9806920289993286 -0.0 -1.9806920289993286 1.9806920289993286 -1.9806920289993286 -0.0 -4.013360500335693 -4.013360500335693 4.013360500335693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40968894958496 pbc="T T T" +Os -2.01534295 -3.99603438 2.01534295 0.01253923 0.00571763 -0.01911571 +Au -2.02590656 -2.02590585 0.04521448 0.07817673 0.08166480 -0.07193518 +Au -3.98547125 -5.96616268 2.00477934 -0.09071594 -0.08738247 0.09105086 +3 +Lattice="-2.9369428157806396 0.0 -2.9369428157806396 2.9369428157806396 -2.9369428157806396 0.0 -3.8337860107421875 -3.8337860107421875 3.8337860107421875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.556373596191406 pbc="T T T" +Ca -3.26353168 -0.32658964 -2.61035204 0.07848926 0.08387823 -0.07706761 +Ca -1.25028503 -4.18722868 1.25028706 -0.08106197 -0.08396678 0.08460961 +Au -2.25690842 -2.25690913 -0.68003243 0.00257272 0.00008854 -0.00754201 +3 +Lattice="-1.9861741065979004 0.0 -1.9861741065979004 1.9861741065979004 -1.9861741065979004 0.0 -4.018160343170166 -4.018160343170166 4.018160343170166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.876937866210938 pbc="T T T" +Ir -2.01671529 -4.00288820 2.01671529 0.00225468 -0.00192924 -0.01209043 +Au -2.01929569 -2.01929498 0.03312169 0.02884290 0.03029890 -0.02160740 +Au -2.01413465 -5.98648214 4.00030851 -0.03109756 -0.02836969 0.03369775 +3 +Lattice="2.651975631713867 0.0 2.651975631713867 2.651975631713867 0.0 -2.651975631713867 -2.651975631713867 5.701101779937744 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.151114463806152 pbc="T T T" +K 0.00000000 3.80073476 0.00000000 0.00019594 -0.00877995 -0.00278896 +Au 0.00000000 0.74688733 0.00000000 0.00173290 -0.25203496 0.00100201 +Au 2.65197563 1.15348041 0.00000000 -0.00192886 0.26081491 0.00178695 +3 +Lattice="2.558875799179077 0.0 2.558875799179077 2.558875799179077 0.0 -2.558875799179077 -2.558875799179077 5.617224216461182 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.506811141967773 pbc="T T T" +Er 2.55887508 1.59508777 0.00000000 -0.00019170 0.19726491 0.00295708 +Er -0.00000072 4.02213955 0.00000000 -0.00366333 -0.20294118 0.00463782 +Au -0.00000072 5.61722565 2.55887604 0.00385503 0.00567627 -0.00759490 +2 +Lattice="1.9540722370147705 0.0 1.9540722370147705 1.9540722370147705 0.0 -1.9540722370147705 -0.0 4.90934419631958 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.983266353607178 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00100508 -0.00631848 0.00178356 +Se 1.95407224 2.45467210 0.00000000 0.00100507 0.00631848 -0.00178356 +3 +Lattice="-2.3316233158111572 1.8599999407342693e-07 -2.3316235542297363 -7.500000265281415e-08 -3.859466314315796 -3.1900000863060995e-07 -1.9873768091201782 1.929732322692871 4.319001197814941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.844377517700195 pbc="T T T" +Cd -0.01895150 -0.00000000 0.01895153 -0.04958460 -0.00037916 0.04971949 +Cd -2.08317447 -0.00000048 2.08317494 0.05045171 0.00045615 -0.05389315 +Au -2.21687460 -1.92973328 -0.11474863 -0.00086712 -0.00007698 0.00417366 +3 +Lattice="-2.502596378326416 0.0 -2.502596378326416 0.0 -3.5392167568206787 0.0 -3.1060290336608887 1.7696083784103394 5.608625411987305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.256302833557129 pbc="T T T" +Y -0.21665283 0.00000000 0.21665297 0.17117086 0.00624140 -0.17366233 +Y -2.68823195 0.00000000 2.68823218 -0.18929155 -0.00128988 0.18475533 +Au -2.70374060 -1.76960838 0.20114441 0.01812068 -0.00495151 -0.01109298 +3 +Lattice="-2.5905709266662598 0.0 -2.5905709266662598 -0.0 -3.663628578186035 -0.0 -1.9000580310821533 1.8318142890930176 4.490629196166992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.275076866149902 pbc="T T T" +Ho -2.13022947 0.00000000 2.13022947 -0.00925805 0.00795165 0.00265004 +Au -2.35144186 -1.83181429 -0.23912898 -0.06851924 -0.00536854 0.07667284 +Au -4.49958801 -1.83181429 1.90901709 0.07777724 -0.00258312 -0.07932289 +3 +Lattice="-2.1892964839935303 0.0 -2.1892964839935303 2.1892964839935303 -2.1892964839935303 -0.0 -3.62715744972229 -3.62715744972229 3.62715744972229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.539069175720215 pbc="T T T" +Ge -1.68833852 -3.87763453 1.68833852 0.00426413 0.00465591 -0.00300768 +Au -1.97578800 -1.97578740 -0.21350859 0.03865666 0.03978012 -0.04043060 +Au -3.59018564 -3.59018493 3.59018564 -0.04292078 -0.04443602 0.04343827 +2 +Lattice="2.6512484550476074 -8.330000014211691e-07 2.6512489318847656 2.6512489318847656 -2.6512484550476074 -8.330000014211691e-07 3.53499698638916 0.8837490081787109 -0.8837477564811707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.345778942108154 pbc="T T T" +Ga 0.00000000 0.00000000 0.00000000 0.00061082 -0.00061668 0.00446896 +Au 4.41874695 -0.88375014 0.88375014 -0.00061081 0.00061668 -0.00446896 +3 +Lattice="-2.5157721042633057 0.0 -2.5157721042633057 0.0 -3.557781219482422 -0.0 -2.9422411918640137 1.778890609741211 5.458013534545898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.312835693359375 pbc="T T T" +Yb -0.22688347 0.00000000 0.22688347 0.23863308 0.00157875 -0.25466663 +Yb -2.57320166 0.00000000 2.57320166 -0.25148198 -0.00099365 0.23692277 +Au -2.65792871 -1.77889061 0.14215650 0.01284887 -0.00058511 0.01774394 +2 +Lattice="2.5054235458374023 0.0 2.5054235458374023 2.5054235458374023 -0.0 -2.5054235458374023 -0.0 3.543229818344116 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.691936492919922 pbc="T T T" +Gd 2.50542283 1.77161491 0.00000000 -0.00275408 0.00281917 -0.00993074 +Au -0.00000071 0.00000000 0.00000000 0.00275408 -0.00281918 0.00993077 +2 +Lattice="1.8458539247512817 -0.0 1.8458539247512817 1.8458539247512817 -0.0 -1.8458539247512817 -0.0 8.489144325256348 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.160508155822754 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +He 1.84585392 4.24457216 0.00000000 -0.00000000 -0.00000000 -0.00000000 +3 +Lattice="-2.6093287467956543 0.0 -2.6093287467956543 2.6093287467956543 -2.6093287467956543 0.0 -1.940703272819519 -1.940703272819519 1.940703272819519" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.470327377319336 pbc="T T T" +Au -1.51667738 -1.51667738 -1.09265053 0.00842665 -0.01646276 -0.01073188 +F -2.83459592 -0.22526719 -2.38406086 0.16027954 0.17342143 -0.16167998 +F -0.19875892 -2.80808759 0.19875965 -0.16870621 -0.15695865 0.17241183 +3 +Lattice="-1.9541995525360107 -0.0 -1.9541995525360107 -0.0 -3.955550193786621 0.0 -1.9007351398468018 1.9777750968933105 3.8549346923828125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.035348892211914 pbc="T T T" +Li -0.03908646 0.00000000 0.03908646 -0.01606105 0.00552255 0.01464936 +Li -1.87946963 0.00000000 1.87946963 0.01675899 0.00364126 -0.01499360 +Au -1.93637776 -1.97777510 -0.01782174 -0.00069795 -0.00916382 0.00034421 +3 +Lattice="-1.9864447116851807 -0.0 -1.9864447116851807 1.9864447116851807 -1.9864447116851807 0.0 -3.7824859619140625 -3.7824859619140625 3.7824859619140625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.67285442352295 pbc="T T T" +Ni -1.85950875 -3.84595299 1.85950875 0.00032658 -0.00488799 -0.00332240 +Au -1.99319077 -1.99319029 0.00674606 -0.07675342 -0.07412027 0.08029211 +Au -3.71227145 -3.71227074 3.71227145 0.07642688 0.07900822 -0.07696974 +3 +Lattice="-1.9620509147644043 0.0 -1.9620509147644043 1.9620509147644043 -1.9620509147644043 0.0 -3.8742849826812744 -3.8742849826812744 3.8742849826812744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.845696449279785 pbc="T T T" +Mn -1.92883873 -3.89088917 1.92883897 0.00578227 -0.00252923 -0.00563816 +Au -2.01740122 -2.01740074 0.05535071 0.18667510 0.19120380 -0.18268779 +Au -3.80232716 -3.80232644 3.80232739 -0.19245741 -0.18867457 0.18832600 +3 +Lattice="2.107469320297241 -0.0 2.107469320297241 2.107469320297241 -0.0 -2.107469320297241 -2.107469320297241 5.593210220336914 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.016935348510742 pbc="T T T" +Ti 0.00000000 3.72880745 0.00000000 -0.00382922 -0.00709315 0.00374962 +Au 2.10746932 5.51390123 0.00000000 0.00170558 0.17541510 -0.00049451 +Au 2.10746932 1.94371367 0.00000000 0.00212365 -0.16832191 -0.00325511 +2 +Lattice="1.961757779121399 -0.0 1.961757779121399 1.961757779121399 -1.961757779121399 0.0 3.9466826915740967 1.9849249124526978 -1.9849249124526978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.56679916381836 pbc="T T T" +Os 0.00000000 0.00000000 0.00000000 0.00080930 -0.00095541 -0.01595350 +Au 3.93509912 0.01158358 -0.01158358 -0.00080928 0.00095540 0.01595353 +3 +Lattice="-2.6224021911621094 -0.0 -2.6224021911621094 0.0 -3.7086336612701416 -0.0 -1.7421644926071167 1.8543168306350708 4.364566802978516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.977797508239746 pbc="T T T" +Tl -2.32898903 -1.85431683 -0.29341239 0.00413982 0.00321251 0.00059409 +Au -4.34149551 -1.85431683 1.71909404 0.03245354 -0.00080331 -0.03653317 +Au -2.05864692 0.00000000 2.05864787 -0.03659336 -0.00240921 0.03593910 +3 +Lattice="-2.490443706512451 -0.0 -2.490443706512451 2.490443706512451 -2.490443706512451 -0.0 -3.264690399169922 -3.264690399169922 3.264690399169922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.4868221282959 pbc="T T T" +Hf -1.34631181 -3.83675480 1.34631181 0.00179899 0.01679069 0.00488621 +Au -1.95761049 -1.95760977 -0.53283334 0.22486265 0.21891436 -0.22975105 +Au -3.22545695 -3.22545624 3.22545695 -0.22666162 -0.23570511 0.22486484 +2 +Lattice="2.7736802101135254 0.0 2.7736802101135254 2.7736802101135254 -0.0 -2.7736802101135254 0.0 3.922588586807251 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.305484771728516 pbc="T T T" +Ba 2.77367949 1.96129429 0.00000000 0.00087694 -0.00300268 -0.00470146 +Au -0.00000078 0.00000000 0.00000000 -0.00087696 0.00300268 0.00470145 +3 +Lattice="-2.2687623500823975 -0.0 -2.2687623500823975 2.2687623500823975 -2.2687623500823975 -0.0 -2.1983609199523926 -2.1983609199523926 2.1983609199523926" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.335148811340332 pbc="T T T" +Au -1.48904121 -1.48904121 -0.77972043 0.00641955 -0.00830243 0.00621927 +N -0.19393472 -2.46269703 -2.07482696 -0.07470104 -0.06369579 0.06745774 +N -0.51538539 -2.78414750 0.51538599 0.06828144 0.07199815 -0.07367709 +3 +Lattice="-3.295316219329834 -0.0 -3.295316219329834 3.295316219329834 -3.295316219329834 -0.0 -1.8875315189361572 -1.8875315189361572 1.8875315189361572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.520134925842285 pbc="T T T" +Yb -0.15991695 -3.45523214 0.15991695 -0.01841415 0.00878204 -0.00373096 +Au -1.41302860 -1.41302776 -1.88228750 0.00853925 0.00024880 0.00918157 +Au -0.31458992 -0.31458899 0.31458992 0.00987490 -0.00903083 -0.00545064 +2 +Lattice="2.456510066986084 0.0 2.456510066986084 2.456510066986084 0.0 -2.456510066986084 -0.0 3.4740312099456787 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.638517379760742 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00381973 -0.00751882 -0.00215598 +Br 2.45651007 1.73701560 0.00000000 0.00381973 0.00751883 0.00215598 +3 +Lattice="-2.03511118888855 -0.0 -2.03511118888855 -0.0 -2.878081798553467 0.0 -2.4825663566589355 1.4390408992767334 4.5176777839660645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.552860260009766 pbc="T T T" +Au -2.34588885 -1.43904090 0.31077829 0.09914351 0.00400744 -0.09358430 +Au -4.35605145 -1.43904090 2.32094073 -0.10497260 0.00282765 0.10916549 +C -2.33341455 0.00000000 2.33341503 0.00582893 -0.00683513 -0.01558111 +3 +Lattice="-1.9493855237960815 -0.0 -1.9493855237960815 1.9493855237960815 -1.9493855237960815 -0.0 -3.9352781772613525 -3.9352781772613525 3.9352781772613525" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.83171844482422 pbc="T T T" +Ir -5.83563995 -3.88625479 1.93686986 -0.04691109 -0.04339722 0.04061869 +Ir -2.02274561 -3.97213173 2.02274656 0.03622790 0.04048710 -0.04257247 +Au -1.96155369 -1.96155417 0.01216918 0.01068317 0.00291023 0.00195372 +3 +Lattice="-2.5359954833984375 -0.0 -2.5359954833984375 2.5359954833984375 -2.5359954833984375 -0.0 -3.244601011276245 -3.244601011276245 3.244601011276245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.082929611206055 pbc="T T T" +Sm 0.17152835 0.17152835 -0.17152835 -0.90460217 -0.89675063 0.90804112 +Sm -1.48926473 -4.02526045 1.48926473 0.90727770 0.89844602 -0.89525402 +Au -1.92686594 -1.92686594 -0.60912949 -0.00267557 -0.00169551 -0.01278719 +3 +Lattice="-1.992465853691101 0.0 -1.992465853691101 -0.0 -2.817782402038574 -0.0 -2.9217772483825684 1.408891201019287 4.914243221282959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.255505561828613 pbc="T T T" +Au -2.36675286 -1.40889120 0.37428758 -0.03499192 -0.00074544 0.03685877 +Au -4.84972525 -1.40889120 2.85725999 0.04250619 -0.00251131 -0.04258573 +F -2.61200619 0.00000000 2.61200666 -0.00751443 0.00325675 0.00572689 +2 +Lattice="2.972872018814087 -9.340000133306603e-07 2.972872495651245 2.972872495651245 -2.972872018814087 -9.340000133306603e-07 3.9639317989349365 0.9910601377487183 -0.9910587668418884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.112337112426758 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 0.01396625 0.01159429 0.00110638 +Au 4.95483828 -0.99090642 0.99090642 -0.01396626 -0.01159427 -0.00110638 +3 +Lattice="-1.9332778453826904 0.0 -1.9332778453826904 1.9332778453826904 -1.9332778453826904 0.0 -6.2560038566589355 -6.2560038566589355 6.2560038566589355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.2168707847595215 pbc="T T T" +Au -2.44901228 -2.44901228 0.51573497 0.01460214 0.01400141 -0.01351026 +Au -0.28074640 -0.28074640 0.28074694 -0.00626116 -0.00690728 0.00782113 +He -3.52624226 -5.45951986 3.52624273 -0.00834104 -0.00709413 0.00568913 +3 +Lattice="-1.9939792156219482 0.0 -1.9939792156219482 -0.0 -2.8199124336242676 0.0 -5.949436187744141 1.4099562168121338 7.943415641784668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.127464771270752 pbc="T T T" +Ar -4.63095045 0.00000000 4.63095045 -0.01658536 0.00263123 0.02519132 +Au -2.88815522 -1.40995622 0.89417589 -0.05331485 -0.00328292 0.04478332 +Au -0.42430979 0.00000000 0.42430979 0.06990019 0.00065169 -0.06997465 +2 +Lattice="1.9028247594833374 -0.0 1.9028247594833374 1.9028247594833374 -1.9028247594833374 -0.0 5.601524353027344 3.6986992359161377 -3.6986992359161377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4196577072143555 pbc="T T T" +Au 4.70358706 0.89793694 -0.89793694 0.00309956 0.00247146 -0.00360375 +He -0.00000005 -0.00000032 0.00000032 -0.00309956 -0.00247146 0.00360375 +3 +Lattice="2.5100526809692383 0.0 2.5100526809692383 2.5100526809692383 0.0 -2.5100526809692383 -2.5100526809692383 4.138243198394775 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.50152587890625 pbc="T T T" +Ge 0.00000000 2.75882816 0.00000000 0.00984408 -0.00025705 -0.00261681 +Au 0.00000000 0.00462809 0.00000000 -0.00380385 0.02895034 0.00120226 +Au 2.51005268 1.37478507 0.00000000 -0.00604023 -0.02869328 0.00141455 +2 +Lattice="1.9413447380065918 0.0 1.9413447380065918 1.9413447380065918 0.0 -1.9413447380065918 -0.0 3.5635366439819336 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.788208961486816 pbc="T T T" +Co 1.94134414 1.78176808 0.00000000 0.00269038 -0.00868611 -0.00055549 +Au -0.00000055 -0.00000026 0.00000000 -0.00269037 0.00868610 0.00055552 +3 +Lattice="-2.2144603729248047 -0.0 -2.2144603729248047 0.0 -3.1317217350006104 -0.0 -2.701768636703491 1.5658608675003052 4.916229248046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.889564514160156 pbc="T T T" +P -4.02434587 -1.56586087 1.80988622 -0.13942152 -0.00139687 0.13608481 +P -3.43121433 0.00000000 3.43121505 0.12783362 0.00565168 -0.13655338 +Au -2.37689567 -1.56586087 0.16243599 0.01158789 -0.00425480 0.00046854 +3 +Lattice="-2.5569980144500732 -0.0 -2.5569980144500732 -0.0 -3.6159756183624268 0.0 -2.7060508728027344 1.8079878091812134 5.263049125671387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.512174606323242 pbc="T T T" +Er -0.19765040 0.00000000 0.19765061 0.13601023 -0.00045986 -0.13729256 +Er -2.45871592 0.00000000 2.45871615 -0.12884684 0.00159758 0.13246822 +Au -2.60668230 -1.80798781 0.04968438 -0.00716341 -0.00113773 0.00482437 +2 +Lattice="2.485311269760132 -0.0 2.485311269760132 2.485311269760132 0.0 -2.485311269760132 -0.0 3.514719009399414 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.871471405029297 pbc="T T T" +Tm 2.48531055 1.75735950 0.00000000 0.00374509 0.00620719 -0.00601282 +Au -0.00000070 0.00000000 0.00000000 -0.00374510 -0.00620718 0.00601280 +3 +Lattice="-3.34452223777771 -0.0 -3.34452223777771 3.34452223777771 -3.34452223777771 -0.0 -1.810738444328308 -1.810738444328308 1.810738444328308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.555420875549316 pbc="T T T" +Eu -0.09231892 -3.43684030 0.09231892 -0.00138865 0.02211180 0.00541226 +Au -1.41663349 -1.41663253 -1.92788875 0.00456399 -0.01602094 -0.00263989 +Au -0.30178815 -0.30178720 0.30178815 -0.00317534 -0.00609086 -0.00277234 +3 +Lattice="-2.0540807247161865 0.0 -2.0540807247161865 -0.0 -2.904909133911133 0.0 -2.387883424758911 1.4524545669555664 4.441964149475098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.764313697814941 pbc="T T T" +Au -2.27836871 -1.45245457 0.22428857 -0.09018657 0.00020756 0.08074152 +Au -4.32894421 -1.45245457 2.27486396 0.07431355 -0.00184350 -0.07832426 +O -2.27661610 0.00000000 2.27661681 0.01587305 0.00163592 -0.00241726 +3 +Lattice="-2.2623465061187744 -0.0 -2.2623465061187744 2.2623465061187744 -2.2623465061187744 -0.0 -3.9109630584716797 -3.9109630584716797 3.9109630584716797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.043363571166992 pbc="T T T" +Mg -2.37563872 -0.11329292 -2.14905286 0.17248173 0.17190322 -0.17239724 +Mg -1.73989904 -4.00224590 1.73990035 -0.16697136 -0.16656291 0.16473982 +Au -2.05776882 -2.05776954 -0.20457622 -0.00551036 -0.00534032 0.00765742 +3 +Lattice="-2.412578582763672 -0.0 -2.412578582763672 -0.0 -3.4118847846984863 -0.0 -1.7777153253555298 1.7059423923492432 4.190293788909912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.36144256591797 pbc="T T T" +Ti -1.98933649 0.00000000 1.98933649 0.00100525 0.00361437 -0.00171387 +Au -2.20965624 -1.70594239 -0.20292225 -0.04055859 -0.00185907 0.04403759 +Au -4.18159533 -1.70594239 1.76901674 0.03955332 -0.00175530 -0.04232372 +2 +Lattice="2.026901960372925 -0.0 2.026901960372925 2.026901960372925 -2.026901960372925 0.0 4.026011943817139 1.9991097450256348 -1.9991097450256348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.335952758789062 pbc="T T T" +Ti 0.00000000 0.00000000 0.00000000 0.00712545 0.01087420 -0.00586799 +Au 4.03990793 -0.01389609 0.01389609 -0.00712546 -0.01087420 0.00586800 +3 +Lattice="-1.8914246559143066 -0.0 -1.8914246559143066 -0.0 -2.6748931407928467 0.0 -2.827190399169922 1.3374465703964233 4.7186150550842285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.907411575317383 pbc="T T T" +Mn -4.52821732 -1.33744657 2.63679361 -0.31968555 -0.00382727 0.31858864 +Mn -2.70566583 0.00000000 2.70566654 0.32559502 0.00227779 -0.32768306 +Au -2.20334625 -1.33744657 0.31192249 -0.00590953 0.00154942 0.00909442 +3 +Lattice="-1.862298846244812 0.0 -1.862298846244812 1.862298846244812 -1.862298846244812 0.0 -3.6894028186798096 -3.6894028186798096 3.6894028186798096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.661663055419922 pbc="T T T" +Mn -3.57415605 -3.57415605 3.57415605 0.25278527 0.25267321 -0.25064090 +Mn -1.95408309 -3.81638193 1.95408309 -0.24907941 -0.25023562 0.24224387 +Au -1.85056746 -1.85056746 -0.01173136 -0.00370583 -0.00243765 0.00839692 +3 +Lattice="2.053586483001709 -0.0 2.053586483001709 2.053586483001709 -0.0 -2.053586483001709 -2.053586483001709 4.833202362060547 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.762939453125 pbc="T T T" +Au 2.05358601 4.67218685 0.00000000 -0.00506678 -0.09072149 -0.00726969 +Au 2.05358601 1.77208173 0.00000000 -0.00287624 0.08373433 0.00178764 +O -0.00000058 3.22213435 0.00000000 0.00794300 0.00698719 0.00548204 +3 +Lattice="1.9759562015533447 0.0 1.9759562015533447 1.9759562015533447 0.0 -1.9759562015533447 -1.9759562015533447 5.974644184112549 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.685598373413086 pbc="T T T" +V 0.00000000 3.98309612 0.00000000 0.00241881 -0.00129468 0.00179609 +Au 1.97595620 5.85147572 0.00000000 -0.00098534 0.10940711 -0.00064236 +Au 1.97595620 2.11471653 0.00000000 -0.00143349 -0.10811252 -0.00115372 +2 +Lattice="1.935280203819275 0.0 1.935280203819275 1.935280203819275 -0.0 -1.935280203819275 -0.0 4.272061347961426 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.086771965026855 pbc="T T T" +W 1.93527961 2.13603115 0.00000000 -0.00005978 -0.00017872 -0.00079429 +Au -0.00000055 0.00000054 0.00000000 0.00005978 0.00017873 0.00079431 +3 +Lattice="-2.4777400493621826 0.0 -2.4777400493621826 0.0 -3.504053831100464 -0.0 -1.8335986137390137 1.752026915550232 4.311338901519775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.132741928100586 pbc="T T T" +Sc -2.04831314 0.00000000 2.04831314 0.00254057 0.00499145 -0.00414482 +Au -2.28216076 -1.75202692 -0.19557942 0.04055344 -0.00230849 -0.04170077 +Au -4.29220533 -1.75202692 1.81446540 -0.04309401 -0.00268296 0.04584558 +3 +Lattice="-2.3391036987304688 0.0 -2.3391036987304688 -0.0 -3.284419298171997 0.0 -3.14259672164917 1.6422096490859985 5.481700420379639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.014057159423828 pbc="T T T" +In -0.14490426 -0.00000006 0.14490426 -0.08429145 -0.00343028 0.08811278 +In -2.72986150 -0.00000006 2.72986150 0.09191711 0.00192572 -0.09125449 +Au -2.60693479 -1.64220965 0.26783097 -0.00762568 0.00150456 0.00314172 +2 +Lattice="1.9799671173095703 -0.0 1.9799671173095703 1.9799671173095703 0.0 -1.9799671173095703 0.0 4.573229789733887 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.46894645690918 pbc="T T T" +As 1.97996652 2.28661513 0.00000000 0.00274614 0.00679374 -0.00061946 +Au -0.00000056 0.00000029 0.00000000 -0.00274613 -0.00679374 0.00061946 +2 +Lattice="1.9509360790252686 0.0 1.9509360790252686 1.9509360790252686 -1.9509360790252686 -0.0 3.731580972671509 1.7806448936462402 -1.7806448936462402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.69245433807373 pbc="T T T" +Ni 1.95093548 -1.95093548 0.00000000 0.00156028 -0.00250965 -0.00212550 +Au 3.81672597 -0.08514504 0.08514559 -0.00156033 0.00250959 0.00212552 +3 +Lattice="-2.38523530960083 -0.0 -2.38523530960083 2.38523530960083 -2.38523530960083 -0.0 -3.861257791519165 -3.861257791519165 3.861257791519165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.576350212097168 pbc="T T T" +Sc -0.12340773 -2.50864244 -2.26182699 0.10046081 0.10093021 -0.09889236 +Sc -1.65568686 -4.04092169 1.65568745 -0.09983185 -0.09662266 0.09978845 +Au -2.08216500 -2.08216429 -0.30306974 -0.00062898 -0.00430755 -0.00089611 +2 +Lattice="2.4305169582366943 0.0 2.4305169582366943 2.4305169582366943 -0.0 -2.4305169582366943 -0.0 3.568434476852417 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.093591690063477 pbc="T T T" +Sn 2.43051624 1.78421760 0.00000000 -0.00174091 -0.00787865 -0.00066542 +Au -0.00000069 0.00000035 0.00000000 0.00174092 0.00787865 0.00066542 +2 +Lattice="2.9288575649261475 -9.19999990856013e-07 2.9288580417633057 2.9288580417633057 -2.9288575649261475 -9.19999990856013e-07 3.9050509929656982 0.976193904876709 -0.9761925339698792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.532395362854004 pbc="T T T" +Ho 0.00000000 0.00000000 0.00000000 -0.00838475 0.00000460 0.00135632 +Au 4.88138294 -0.97633225 0.97633225 0.00838476 -0.00000459 -0.00135634 +2 +Lattice="2.96087646484375 -9.309999882134434e-07 2.960876941680908 2.960876941680908 -2.96087646484375 -9.309999882134434e-07 3.9479432106018066 0.9870671629905701 -0.9870657920837402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.571334838867188 pbc="T T T" +Nd 0.00000000 0.00000000 0.00000000 0.00838783 0.00306235 0.00666101 +Au 4.93484831 -0.98690510 0.98690510 -0.00838783 -0.00306234 -0.00666100 +3 +Lattice="1.939340591430664 -0.0 1.939340591430664 1.939340591430664 -0.0 -1.939340591430664 -1.939340591430664 5.849061012268066 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8691463470459 pbc="T T T" +Rh 1.93934000 2.05581164 0.00000000 -0.00380943 -0.13349694 0.00029347 +Rh -0.00000055 3.79325628 0.00000000 0.00100632 0.12549789 -0.00151914 +Au 3.87868071 0.00000331 0.00000000 0.00280306 0.00799907 0.00122565 +3 +Lattice="-1.861204981803894 -0.0 -1.861204981803894 0.0 -2.632141351699829 -0.0 -6.316613674163818 1.3160706758499146 8.177818298339844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.2194461822509766 pbc="T T T" +Au -3.34634089 -1.31607068 1.48513651 0.01351491 -0.00259113 -0.01162186 +Ne -4.99305916 0.00000000 4.99306011 -0.01468133 0.00147425 0.01373831 +Ne -8.01623631 -1.31607068 6.15503168 0.00116641 0.00111686 -0.00211645 +2 +Lattice="2.0164618492126465 0.0 2.0164618492126465 2.0164618492126465 -2.0164618492126465 -0.0 3.0511138439178467 1.0346519947052002 -1.0346519947052002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.34565544128418 pbc="T T T" +H 0.00000000 0.00000000 0.00000000 -0.00167645 -0.00372968 -0.00584604 +Au 3.54201889 -0.49090496 0.49090496 0.00167643 0.00372968 0.00584605 +2 +Lattice="2.2883100509643555 -7.190000133050489e-07 2.2883105278015137 2.2883105278015137 -2.2883100509643555 -7.190000133050489e-07 3.0510802268981934 0.7627705931663513 -0.7627694606781006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.563067436218262 pbc="T T T" +Au 3.81384993 -0.76276952 0.76276952 -0.01486881 0.01606555 -0.00349313 +C -0.00000065 0.00000065 -0.00000065 0.01486877 -0.01606554 0.00349317 +2 +Lattice="2.333827495574951 -7.329999789362773e-07 2.3338277339935303 2.3338277339935303 -2.333827495574951 -7.329999789362773e-07 3.111769676208496 0.7779426574707031 -0.7779415249824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.076391220092773 pbc="T T T" +Au 3.88971162 -0.77794206 0.77794206 -0.00166116 -0.00281570 0.00411065 +O -0.00000066 0.00000066 -0.00000066 0.00166114 0.00281570 -0.00411066 +3 +Lattice="1.9485619068145752 -0.0 1.9485619068145752 1.9485619068145752 -0.0 -1.9485619068145752 -1.9485619068145752 5.813119888305664 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.341670989990234 pbc="T T T" +Fe 0.00000000 3.87541413 0.00000000 -0.00128308 -0.00753118 -0.00105596 +Au 1.94856191 5.67321444 0.00000000 0.00162498 0.04712725 0.00115535 +Au 1.94856191 2.07761383 0.00000000 -0.00034189 -0.03959599 -0.00009939 +2 +Lattice="1.976603388786316 -0.0 1.976603388786316 1.976603388786316 0.0 -1.976603388786316 -0.0 3.477943181991577 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.899718284606934 pbc="T T T" +Ni 1.97660291 1.73897195 0.00000000 0.00307155 -0.00167706 -0.00098939 +Au -0.00000056 0.00000028 0.00000000 -0.00307156 0.00167707 0.00098940 +3 +Lattice="-2.5981643199920654 0.0 -2.5981643199920654 -0.0 -3.6741878986358643 0.0 -1.9075186252593994 1.8370939493179321 4.505682945251465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.78889274597168 pbc="T T T" +Tb -2.13773417 0.00000000 2.13773417 -0.01333811 0.01384584 0.01542041 +Au -2.35662794 -1.83709395 -0.24153650 0.02014436 -0.00782172 -0.02244094 +Au -4.51700497 -1.83709395 1.91884065 -0.00680629 -0.00602412 0.00702057 +3 +Lattice="-2.0010409355163574 -0.0 -2.0010409355163574 2.0010409355163574 -2.0010409355163574 0.0 -4.060580253601074 -4.060580253601074 4.060580253601074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67290496826172 pbc="T T T" +Mo -2.04003930 -4.04107952 2.04003930 0.00811105 0.01019504 -0.01273316 +Au -2.05040836 -2.05040765 0.04936746 0.17305771 0.17112818 -0.16802123 +Au -6.03175211 -4.03071070 2.02967048 -0.18116876 -0.18132330 0.18075439 +3 +Lattice="-2.47741961479187 0.0 -2.47741961479187 -0.0 -3.5197701454162598 0.0 -1.5877621173858643 1.7598850727081299 4.065181732177734" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.195062637329102 pbc="T T T" +Si -1.88431466 -0.00000133 1.88431466 0.00891635 -0.00267606 -0.00498655 +Au -2.17214537 -1.75988638 -0.30527419 -0.01254760 0.00462113 0.01129628 +Au -4.07390356 -1.75988638 1.59648407 0.00363125 -0.00194506 -0.00630973 +2 +Lattice="2.003885507583618 0.0 2.003885507583618 2.003885507583618 -2.003885507583618 -0.0 3.5651743412017822 1.561288833618164 -1.561288833618164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.472084999084473 pbc="T T T" +Au 3.78647161 -0.22129835 0.22129835 0.00862465 0.00114795 -0.00093022 +F -0.00000114 -0.00000001 0.00000001 -0.00862465 -0.00114795 0.00093022 +2 +Lattice="2.5149965286254883 -0.0 2.5149965286254883 2.5149965286254883 -0.0 -2.5149965286254883 -0.0 3.5567376613616943 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.966146469116211 pbc="T T T" +Sm 2.51499581 1.77836883 0.00000000 0.00231015 0.00454538 0.00096687 +Au -0.00000071 0.00000000 0.00000000 -0.00231013 -0.00454538 -0.00096686 +3 +Lattice="2.154526472091675 -0.0 2.154526472091675 2.154526472091675 0.0 -2.154526472091675 -2.154526472091675 5.728268623352051 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.424149513244629 pbc="T T T" +Cd 0.00000000 3.81884623 0.00000000 0.00119178 0.00116612 -0.00068749 +Au 0.00000000 0.00364225 0.00000000 -0.00031864 0.13122790 0.00146099 +Au 2.15452647 1.90578163 0.00000000 -0.00087311 -0.13239402 -0.00077350 +3 +Lattice="-2.4167110919952393 0.0 -2.4167110919952393 0.0 -3.41774582862854 -0.0 -1.908311128616333 1.70887291431427 4.325022220611572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.02590560913086 pbc="T T T" +Mg -2.07777715 0.00000000 2.07777715 -0.00239344 -0.00255916 -0.00231762 +Au -2.27897716 -1.70887291 -0.13773394 0.03375662 0.00170643 -0.03366476 +Au -4.29328823 -1.70887291 1.87657702 -0.03136316 0.00085273 0.03598237 +3 +Lattice="-3.3348546028137207 -0.0 -3.3348546028137207 3.3348546028137207 -3.3348546028137207 0.0 -2.088878631591797 -2.088878631591797 2.088878631591797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.140212059020996 pbc="T T T" +La -0.28096697 -3.61582065 0.28096697 -0.00994122 0.02328216 0.01173528 +Au -1.45976377 -1.45976293 -1.87509072 0.00683894 -0.01464306 -0.00040145 +Au 2.98670864 -3.68299961 0.34814602 0.00310225 -0.00863907 -0.01133383 +2 +Lattice="2.497502565383911 -0.0 2.497502565383911 2.497502565383911 -2.497502565383911 -0.0 3.9228169918060303 1.4253144264221191 -1.4253144264221191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.101543426513672 pbc="T T T" +Zr 0.00000000 0.00000000 0.00000000 -0.00231548 0.01831530 -0.00260964 +Au 4.45891094 -0.53609413 0.53609413 0.00231548 -0.01831530 0.00260965 +3 +Lattice="-3.1806468963623047 -0.0 -3.1806468963623047 3.1806468963623047 -3.1806468963623047 -0.0 -2.061617136001587 -2.061617136001587 2.061617136001587" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.965063095092773 pbc="T T T" +Tl -1.74742079 -1.74742079 -1.43322515 0.00057075 0.00345083 -0.00113276 +Au -1.96344972 -1.96344972 1.96345055 -0.05635889 -0.05888002 0.05892784 +Au -0.41236228 -3.59300923 0.41236317 0.05578814 0.05542921 -0.05779509 +3 +Lattice="1.9606785774230957 -0.0 1.9606785774230957 1.9606785774230957 0.0 -1.9606785774230957 -1.9606785774230957 7.241568565368652 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.968711853027344 pbc="T T T" +As 1.96067798 2.24475121 0.00000000 0.00077520 -0.05294308 0.00145422 +As -0.00000055 4.99681759 0.00000000 -0.00109600 0.05820045 0.00019021 +Au -0.00000055 0.00000000 0.00000000 0.00032081 -0.00525735 -0.00164443 +2 +Lattice="2.58488130569458 -8.119999961309077e-07 2.5848817825317383 2.5848817825317383 -2.58488130569458 -8.119999961309077e-07 3.4465086460113525 0.8616276979446411 -0.8616264462471008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.928319454193115 pbc="T T T" +Au 4.30813503 -0.86162651 0.86162651 0.00105985 -0.00473252 0.00835847 +S -0.00000073 0.00000073 -0.00000073 -0.00105986 0.00473251 -0.00835846 +3 +Lattice="-2.6000778675079346 -0.0 -2.6000778675079346 -0.0 -3.6770741939544678 0.0 -1.918241262435913 1.8385370969772339 4.518319129943848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.194365501403809 pbc="T T T" +Gd -2.14552069 0.00000000 2.14552069 -0.00141181 0.01181612 -0.00232125 +Au -2.35605621 -1.83853710 -0.24402158 0.01414949 -0.00602474 -0.00704856 +Au -4.53506279 -1.83853710 1.93498504 -0.01273768 -0.00579135 0.00936981 +2 +Lattice="2.9209604263305664 -9.180000120068144e-07 2.9209609031677246 2.9209609031677246 -2.9209604263305664 -9.180000120068144e-07 3.8946123123168945 0.9736523032188416 -0.9736509323120117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.7015581130981445 pbc="T T T" +Pb 4.86826611 -0.97365373 0.97365373 -0.00417785 0.00435912 0.00158804 +Au -0.00000083 0.00000083 -0.00000083 0.00417786 -0.00435912 -0.00158802 +3 +Lattice="-2.001110076904297 -0.0 -2.001110076904297 2.001110076904297 -2.001110076904297 -0.0 -4.043979644775391 -4.043979644775391 4.043979644775391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.605295181274414 pbc="T T T" +Pt -2.02894998 -4.03005934 2.02894998 0.00354188 0.00390855 -0.00753365 +Au -2.02533007 -2.02532935 0.02421995 -0.02360900 -0.02547402 0.02724146 +Au -4.03367996 -4.03367949 4.03367996 0.02006711 0.02156544 -0.01970781 +3 +Lattice="2.6307265758514404 0.0 2.6307265758514404 2.6307265758514404 -0.0 -2.6307265758514404 -2.6307265758514404 4.871747016906738 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.85165023803711 pbc="T T T" +Ce 2.63072586 1.71357799 0.00000000 -0.00608951 -0.43255329 0.00699071 +Ce -0.00000074 3.15816903 0.00000000 -0.00165133 0.43889582 0.00059402 +Au -0.00000074 0.00000000 0.00000000 0.00774084 -0.00634256 -0.00758473 +3 +Lattice="-2.335297107696533 -0.0 -2.335297107696533 0.0 -3.3026089668273926 -0.0 -2.8811252117156982 1.6513044834136963 5.2164225578308105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.234004020690918 pbc="T T T" +Sc -0.14566112 0.00000000 0.14566121 0.23927589 0.00757254 -0.24037939 +Sc -2.55352139 0.00000000 2.55352139 -0.24136931 0.00235249 0.23799300 +Au -2.51723981 -1.65130448 0.18194276 0.00209340 -0.00992503 0.00238639 +2 +Lattice="1.981949806213379 0.0 1.981949806213379 1.981949806213379 -1.981949806213379 -0.0 4.051026344299316 2.0690762996673584 -2.0690762996673584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.219359397888184 pbc="T T T" +W 0.00000000 0.00000000 0.00000000 0.00777530 0.00502842 -0.01465812 +Au 4.00746298 0.04356329 -0.04356329 -0.00777531 -0.00502844 0.01465811 +2 +Lattice="2.815474510192871 -8.850000199345232e-07 2.8154749870300293 2.8154749870300293 -2.815474510192871 -8.850000199345232e-07 3.7539663314819336 0.9384921789169312 -0.9384908676147461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.163658142089844 pbc="T T T" +Au 4.69245720 -0.93849081 0.93849081 0.00156858 -0.00100138 0.00403261 +Br -0.00000080 0.00000080 -0.00000080 -0.00156857 0.00100138 -0.00403263 +3 +Lattice="2.108323097229004 -0.0 2.108323097229004 2.108323097229004 -0.0 -2.108323097229004 -2.108323097229004 6.0986247062683105 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.32597541809082 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00288376 0.00223407 0.00157952 +Au 2.10832310 2.06982636 0.00000000 -0.00195329 0.04711260 -0.00093504 +Au 0.00000000 4.02879810 0.00000000 -0.00093045 -0.04934664 -0.00064447 +3 +Lattice="-1.96572744846344 0.0 -1.96572744846344 -0.0 -3.851611852645874 0.0 -1.9763225317001343 1.925805926322937 3.942049980163574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.477493286132812 pbc="T T T" +Ir -3.90330052 -1.92580569 1.93757367 0.04254410 -0.01108982 -0.04926817 +Ir -2.01153994 0.00000029 2.01154041 -0.05100045 -0.00483319 0.05058165 +Au -1.96925902 -1.92580569 0.00353212 0.00845644 0.01592303 -0.00131343 +3 +Lattice="-2.0657315254211426 6.34999992144003e-07 -2.0657312870025635 1.7300000365594315e-07 -2.9213855266571045 7.250000066960638e-07 -6.550697326660156 1.460691213607788 8.616427421569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.085601806640625 pbc="T T T" +Ar -8.60285282 -1.46059167 6.53726768 0.00621638 0.00145008 -0.00434448 +Ar -5.06927919 -0.00010253 5.06913853 -0.01114984 0.00226528 0.01328744 +Au -3.56071925 -1.46069288 1.49499118 0.00493342 -0.00371546 -0.00894296 +3 +Lattice="-2.0486550331115723 -0.0 -2.0486550331115723 2.0486550331115723 -2.0486550331115723 -0.0 -4.073609828948975 -4.073609828948975 4.073609828948975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.211105346679688 pbc="T T T" +Nb -2.03285575 -4.08151007 2.03285575 0.01028446 0.01257026 -0.00522348 +Au -2.05847716 -2.05847645 0.00982207 0.09818602 0.09677449 -0.09883605 +Au -6.10454464 -4.05588913 2.00723457 -0.10847047 -0.10934476 0.10405953 +3 +Lattice="-1.8688884973526 -0.0 -1.8688884973526 1.8688884973526 -1.8688884973526 0.0 -3.6029324531555176 -3.6029324531555176 3.6029324531555176" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.863203048706055 pbc="T T T" +Co -3.51117182 -3.51117182 3.51117182 -0.05081159 -0.05025643 0.04937132 +Co -1.87075257 -3.73964119 1.87075257 0.04676323 0.04429901 -0.04574954 +Au -1.82394028 -1.82394028 -0.04494830 0.00404838 0.00595742 -0.00362164 +3 +Lattice="-2.2065773010253906 0.0 -2.2065773010253906 0.0 -3.12056040763855 -0.0 -2.034423589706421 1.560280203819275 4.241001129150391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.41796112060547 pbc="T T T" +V -4.12721586 -1.56028020 1.92063940 -0.18731418 -0.00077013 0.19085769 +V -2.20559168 0.00000000 2.20559239 0.19149525 0.00324857 -0.19217309 +Au -2.14919209 -1.56028020 -0.05738464 -0.00418109 -0.00247845 0.00131541 +3 +Lattice="-3.3524632453918457 -0.0 -3.3524632453918457 3.3524632453918457 -3.3524632453918457 -0.0 -1.7923598289489746 -1.7923598289489746 1.7923598289489746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.519309043884277 pbc="T T T" +Sm -0.07741916 -3.42988133 0.07741963 0.00280304 0.01820893 -0.00378448 +Au -1.41621482 -1.41621387 -1.93624794 -0.00159016 -0.01104243 0.00231030 +Au -0.29872683 -0.29872587 0.29872730 -0.00121289 -0.00716652 0.00147420 +3 +Lattice="-2.7333755493164062 0.0 -2.7333755493164062 2.7333755493164062 -2.7333755493164062 0.0 -4.127660751342773 -4.127660751342773 4.127660751342773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.120149612426758 pbc="T T T" +La -0.17652105 -0.17652105 0.17652105 -0.37311316 -0.37191099 0.38159794 +La -1.66412783 -4.39750338 1.66412783 0.37207007 0.37873647 -0.37598693 +Au -2.28701234 -2.28701234 -0.44636336 0.00104311 -0.00682549 -0.00561100 +3 +Lattice="-2.9531471729278564 -0.0 -2.9531471729278564 2.9531471729278564 -2.9531471729278564 -0.0 -2.6066479682922363 -2.6066479682922363 2.6066479682922363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.869998931884766 pbc="T T T" +Bi -1.85326540 -1.85326540 -1.09988105 -0.00617889 0.00103028 -0.00238231 +Au 0.41086227 -5.49543190 2.54228568 0.03425192 0.03010632 -0.02608678 +Au -0.81774658 -3.77089381 0.81774741 -0.02807302 -0.03113660 0.02846909 +3 +Lattice="-2.541515827178955 -0.0 -2.541515827178955 2.541515827178955 -2.541515827178955 -0.0 -4.027933597564697 -4.027933597564697 4.027933597564697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.817544937133789 pbc="T T T" +Tb -0.15707926 -0.15707926 0.15707926 0.09466445 0.08710964 -0.09320251 +Tb -1.68103898 -4.22255468 1.68103898 -0.09505425 -0.09545360 0.10002512 +Au -2.18981695 -2.18981695 -0.35169876 0.00038977 0.00834391 -0.00682265 +3 +Lattice="2.515132427215576 -0.0 2.515132427215576 2.515132427215576 -0.0 -2.515132427215576 -2.515132427215576 5.941113471984863 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.305793762207031 pbc="T T T" +Yb 2.51513171 1.65974736 0.00000000 -0.00941873 0.35889786 -0.00162476 +Yb -0.00000071 4.28136587 0.00000000 -0.00694452 -0.35981989 -0.01102708 +Au -0.00000071 0.00000000 0.00000000 0.01636327 0.00092204 0.01265184 +2 +Lattice="2.0689337253570557 -0.0 2.0689337253570557 2.0689337253570557 -0.0 -2.0689337253570557 -0.0 2.9259140491485596 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.241340637207031 pbc="T T T" +Be 2.06893301 1.46295702 0.00000000 -0.00163900 -0.00789158 0.00013621 +Au -0.00000059 0.00000000 0.00000000 0.00163903 0.00789159 -0.00013621 +3 +Lattice="-2.0323266983032227 -0.0 -2.0323266983032227 0.0 -3.904689073562622 -0.0 -1.9067795276641846 1.952344536781311 3.9391062259674072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.640424728393555 pbc="T T T" +V -1.94862950 0.00000000 1.94862950 0.00305478 0.01034237 -0.00547455 +Au -2.00823760 -1.95234454 -0.02408906 -0.01176278 -0.00466665 0.01369431 +Au -3.92134809 -1.95234454 1.88902140 0.00870801 -0.00567575 -0.00821976 +3 +Lattice="2.440034866333008 0.0 2.440034866333008 2.440034866333008 0.0 -2.440034866333008 -2.440034866333008 5.982850551605225 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.154805183410645 pbc="T T T" +Lu 2.44003415 1.72432983 0.00000000 0.00861218 0.19798882 -0.01705688 +Lu -0.00000069 4.25852728 0.00000000 -0.00117610 -0.19645466 -0.01412955 +Au 4.88006926 0.00000338 0.00000000 -0.00743608 -0.00153419 0.03118643 +3 +Lattice="-2.6549010276794434 0.0 -2.6549010276794434 -0.0 -3.755277395248413 0.0 -2.025062084197998 1.8776386976242065 4.679963111877441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.34685230255127 pbc="T T T" +Pr -0.03427170 0.00000000 0.03427170 0.12403330 -0.00167253 -0.12214214 +Pr -2.20073628 0.00000000 2.20073628 -0.13769548 -0.00256723 0.13903479 +Au -2.44495440 -1.87763870 -0.20994657 0.01366217 0.00423978 -0.01689265 +3 +Lattice="-3.299345016479492 -0.0 -3.299345016479492 3.299345016479492 -3.299345016479492 -0.0 -1.9918276071548462 -1.9918276071548462 1.9918276071548462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.885916709899902 pbc="T T T" +Ca -0.22810474 -3.52744889 0.22810474 -0.00168481 0.00009984 -0.00018031 +Au -1.43175435 -1.43175340 -1.86759079 -0.00397167 -0.00078788 0.00058806 +Au -0.33197266 -0.33197173 0.33197266 0.00565648 0.00068807 -0.00040774 +3 +Lattice="2.6895334720611572 0.0 2.6895334720611572 2.6895334720611572 0.0 -2.6895334720611572 -2.6895334720611572 6.066854476928711 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.979368209838867 pbc="T T T" +Cs 0.00000000 4.04456902 0.00000000 -0.00178618 -0.00522795 -0.00278445 +Au 0.00000000 0.86608446 0.00000000 0.00271340 -0.53057301 0.00229903 +Au 2.68953347 1.15619886 0.00000000 -0.00092719 0.53580093 0.00048544 +3 +Lattice="-2.624011993408203 0.0 -2.624011993408203 -0.0 -3.710913896560669 -0.0 -1.7193536758422852 1.8554569482803345 4.343365669250488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.065415382385254 pbc="T T T" +Sb -2.02090669 0.00000000 2.02090669 0.01023977 0.00948174 0.00147868 +Au -2.31770420 -1.85545695 -0.30630767 0.05152056 -0.00083203 -0.05804752 +Au -0.00475542 0.00000000 0.00475542 -0.06176033 -0.00864971 0.05656882 +3 +Lattice="2.047764778137207 0.0 2.047764778137207 2.047764778137207 0.0 -2.047764778137207 -2.047764778137207 6.066544532775879 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.454788208007812 pbc="T T T" +Nb 0.00000000 4.04436302 0.00000000 0.01194723 -0.01619275 0.00689367 +Au 2.04776478 6.02015686 0.00000000 -0.00645669 0.28569329 -0.00295676 +Au 2.04776478 2.06856871 0.00000000 -0.00549053 -0.26950058 -0.00393691 +3 +Lattice="-2.336848258972168 0.0 -2.336848258972168 -0.0 -3.304694414138794 0.0 -1.779518961906433 1.652347207069397 4.116367340087891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.274436950683594 pbc="T T T" +Cr -1.96529520 0.00000000 1.96529520 0.00386275 0.00908418 0.00279453 +Au -2.17646670 -1.65234721 -0.16038156 -0.00200406 -0.00749257 0.00140791 +Au -4.09097195 -1.65234721 1.75412357 -0.00185866 -0.00159166 -0.00420249 +2 +Lattice="2.938476800918579 -9.230000159732299e-07 2.9384772777557373 2.9384772777557373 -2.938476800918579 -9.230000159732299e-07 3.9179794788360596 0.9795030951499939 -0.9795017242431641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.021577835083008 pbc="T T T" +Tb 0.00000000 0.00000000 0.00000000 -0.01116622 0.00077640 0.01458906 +Au 4.89746714 -0.97948736 0.97948736 0.01116620 -0.00077642 -0.01458907 +2 +Lattice="2.5638325214385986 -8.060000027398928e-07 2.563832998275757 2.563832998275757 -2.5638325214385986 -8.060000027398928e-07 3.4184439182281494 0.8546116948127747 -0.8546105027198792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.965906143188477 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 0.00286344 -0.00341812 0.00504272 +Au 4.27305460 -0.85461080 0.85461080 -0.00286347 0.00341812 -0.00504272 +3 +Lattice="-2.4363558292388916 0.0 -2.4363558292388916 0.0 -3.445539951324463 -0.0 -2.057138204574585 1.7227699756622314 4.493494033813477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.703399658203125 pbc="T T T" +Mg -0.07789443 0.00000000 0.07789443 0.03288481 0.00050105 -0.03374694 +Mg -2.10564876 0.00000000 2.10564876 -0.03079083 0.00018705 0.02991488 +Au -2.30994964 -1.72276998 -0.12640631 -0.00209401 -0.00068811 0.00383207 +3 +Lattice="-2.0611541271209717 -0.0 -2.0611541271209717 2.0611541271209717 -2.0611541271209717 -0.0 -3.7760555744171143 -3.7760555744171143 3.7760555744171143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.857833862304688 pbc="T T T" +Zn -1.83032024 -3.89147329 1.83032024 0.00520250 0.00339569 -0.00580637 +Au -2.00890422 -2.00890350 -0.05224976 -0.02053505 -0.01860978 0.02014688 +Au -3.71289015 -3.71288919 3.71289015 0.01533256 0.01521411 -0.01434051 +2 +Lattice="2.301238536834717 0.0 2.301238536834717 2.301238536834717 0.0 -2.301238536834717 0.0 3.254441738128662 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.831074237823486 pbc="T T T" +Mg 2.30123782 1.62722087 0.00000000 0.00065941 -0.00332697 -0.00441757 +Au -0.00000065 0.00000000 0.00000000 -0.00065942 0.00332698 0.00441758 +2 +Lattice="2.5246193408966064 0.0 2.5246193408966064 2.5246193408966064 0.0 -2.5246193408966064 0.0 3.5704495906829834 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.122831344604492 pbc="T T T" +Nd 2.52461863 1.78522480 0.00000000 -0.00098859 -0.00390608 0.00182772 +Au -0.00000071 0.00000000 0.00000000 0.00098861 0.00390608 -0.00182775 +3 +Lattice="2.5593886375427246 0.0 2.5593886375427246 2.5593886375427246 -0.0 -2.5593886375427246 -2.5593886375427246 6.4723286628723145 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.703248023986816 pbc="T T T" +Ca 2.55938792 1.70902145 0.00000000 0.00222871 0.01828289 -0.00106519 +Ca -0.00000072 4.76330757 0.00000000 -0.00280832 -0.01742223 0.00381725 +Au -0.00000072 0.00000000 0.00000000 0.00057961 -0.00086065 -0.00275205 +3 +Lattice="2.4493021965026855 0.0 2.4493021965026855 2.4493021965026855 0.0 -2.4493021965026855 -2.4493021965026855 4.191059112548828 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.502728462219238 pbc="T T T" +Ga 0.00000000 2.79403996 0.00000000 0.00298490 0.00172417 0.00095321 +Au 0.00000000 -0.01831390 0.00000000 -0.00039720 -0.05206852 0.00195465 +Au 2.44930220 1.41533458 0.00000000 -0.00258770 0.05034436 -0.00290785 +3 +Lattice="2.237086057662964 0.0 2.237086057662964 2.237086057662964 0.0 -2.237086057662964 -2.237086057662964 10.32711410522461 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.078887939453125 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00151168 0.00214617 -0.00031158 +Kr 2.23708606 3.35363030 0.00000000 0.00008451 -0.03290038 0.00091256 +Kr 0.00000000 6.97348404 0.00000000 -0.00159618 0.03075423 -0.00060096 +2 +Lattice="2.8698832988739014 -9.020000106829684e-07 2.8698837757110596 2.8698837757110596 -2.8698832988739014 -9.020000106829684e-07 3.8265154361724854 0.9566327333450317 -0.9566313624382019" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.981697082519531 pbc="T T T" +Lu 0.00000000 0.00000000 0.00000000 0.00051670 0.00909811 -0.01422555 +Au 4.78314114 -0.95662576 0.95662576 -0.00051671 -0.00909812 0.01422556 +2 +Lattice="2.5087242126464844 -0.0 2.5087242126464844 2.5087242126464844 0.0 -2.5087242126464844 -0.0 3.5478696823120117 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.462056159973145 pbc="T T T" +Y 2.50872350 1.77393484 0.00000000 0.00011021 0.00226591 -0.00110695 +Au -0.00000071 0.00000000 0.00000000 -0.00011019 -0.00226592 0.00110696 +3 +Lattice="-3.356102705001831 -0.0 -3.356102705001831 3.356102705001831 -3.356102705001831 0.0 -1.7989696264266968 -1.7989696264266968 1.7989696264266968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.417401313781738 pbc="T T T" +Nd -0.08061279 -3.43671441 0.08061279 -0.00388113 -0.00801618 -0.00424555 +Au -1.41852987 -1.41852891 -1.93757272 0.00667760 0.00043653 0.00398361 +Au -0.29982868 -0.29982772 0.29982868 -0.00279650 0.00757965 0.00026194 +3 +Lattice="1.9799998998641968 0.0 1.9799998998641968 1.9799998998641968 0.0 -1.9799998998641968 -1.9799998998641968 6.946481227874756 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.888372421264648 pbc="T T T" +Au 0.00000000 0.07804246 0.00000000 0.00043882 -0.29910067 0.00086725 +Au 1.97999990 2.23745060 0.00000000 -0.00081770 0.29195037 0.00051886 +Se 0.00000000 4.63098717 0.00000000 0.00037886 0.00715030 -0.00138611 +3 +Lattice="-2.1041100025177 0.0 -2.1041100025177 2.1041100025177 -2.1041100025177 0.0 -4.097904682159424 -4.097904682159424 4.097904682159424" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.30259895324707 pbc="T T T" +Hg -2.06733799 -2.06733799 -0.03677135 0.00390867 0.00327331 -0.00161868 +Au -4.07671785 -4.07671785 4.07671833 -0.04591944 -0.04563554 0.04369288 +Au -2.05175257 -4.15586281 2.05175328 0.04201075 0.04236224 -0.04207420 +2 +Lattice="1.934220314025879 0.0 1.934220314025879 1.934220314025879 -1.934220314025879 -0.0 3.726796865463257 1.7925766706466675 -1.7925766706466675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.590046882629395 pbc="T T T" +Co 0.00000000 0.00000000 0.00000000 0.00206020 -0.00428103 -0.00105838 +Au 3.79761863 -0.07082180 0.07082180 -0.00206017 0.00428101 0.00105835 +3 +Lattice="-2.7103097438812256 -0.0 -2.7103097438812256 -0.0 -3.832951307296753 0.0 -1.944149374961853 1.9164756536483765 4.654458999633789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.107708930969238 pbc="T T T" +La -2.19953609 0.00000000 2.19953609 -0.02183130 0.01660426 0.01400330 +Au -2.43905568 -1.91647565 -0.27125421 0.01153541 -0.00603468 -0.00982538 +Au -4.67032623 -1.91647565 1.96001649 0.01029591 -0.01056959 -0.00417793 +1 +Lattice="-2.0377767086029053 -2.0377767086029053 -0.0 -2.0377767086029053 -0.0 -2.0377767086029053 -0.0 -2.0377767086029053 -2.0377767086029053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.9221959114074707 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +2 +Lattice="2.3524599075317383 -0.0 2.3524599075317383 2.3524599075317383 0.0 -2.3524599075317383 -0.0 3.326880693435669 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.999587059020996 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00058394 -0.00427632 0.00061063 +Cl 2.35245991 1.66344035 0.00000000 -0.00058392 0.00427631 -0.00061064 +2 +Lattice="2.2207581996917725 0.0 2.2207581996917725 2.2207581996917725 -0.0 -2.2207581996917725 0.0 3.6923320293426514 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.49949836730957 pbc="T T T" +Cd 2.22075772 1.84616625 0.00000000 0.00227158 -0.00170445 0.00113756 +Au -0.00000063 0.00000031 0.00000000 -0.00227156 0.00170445 -0.00113755 +3 +Lattice="2.2945163249969482 6.000000052353016e-09 2.2945163249969482 2.2945163249969482 6.000000052353016e-09 -2.2945163249969482 -2.2945163249969482 6.279830455780029 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.003362655639648 pbc="T T T" +In 2.29451561 1.88006902 0.00000000 0.00140047 -0.08582730 -0.00082572 +In -0.00000066 4.39976168 0.00000000 0.00230310 0.07963587 0.00097556 +Au -0.00000065 0.00000000 0.00000000 -0.00370358 0.00619143 -0.00014984 +2 +Lattice="2.0261707305908203 0.0 2.0261707305908203 2.0261707305908203 -2.0261707305908203 0.0 4.128376483917236 2.102205991744995 -2.102205991744995" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.195967674255371 pbc="T T T" +Nb 0.00000000 0.00000000 0.00000000 0.01358318 0.01816661 -0.01044438 +Au 4.09035921 0.03801766 -0.03801766 -0.01358316 -0.01816663 0.01044440 +2 +Lattice="2.915771961212158 -9.159999763141968e-07 2.9157724380493164 2.9157724380493164 -2.915771961212158 -9.159999763141968e-07 3.887697458267212 0.9719258546829224 -0.9719244837760925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.033308982849121 pbc="T T T" +Bi 4.85962009 -0.97192276 0.97192276 -0.00358436 0.00303816 -0.00337244 +Au -0.00000082 0.00000082 -0.00000082 0.00358436 -0.00303816 0.00337243 +2 +Lattice="2.488880157470703 0.0 2.488880157470703 2.488880157470703 -0.0 -2.488880157470703 -0.0 3.5198163986206055 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9103169441223145 pbc="T T T" +Er 2.48887944 1.75990820 0.00000000 0.00169797 -0.00222820 0.00437703 +Au -0.00000070 0.00000000 0.00000000 -0.00169795 0.00222819 -0.00437702 +3 +Lattice="-1.9464031457901 -0.0 -1.9464031457901 0.0 -3.831808090209961 0.0 -2.01269793510437 1.9159040451049805 3.9591009616851807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.799830436706543 pbc="T T T" +Mn -1.99059844 -0.00000124 1.99060059 0.00158411 -0.00305531 -0.00518392 +Au -2.00681257 -1.91590536 0.06041152 0.04389041 -0.00163372 -0.04140501 +Au -3.92078757 -1.91590536 1.97438657 -0.04547458 0.00468903 0.04658902 +3 +Lattice="-2.0052480697631836 -0.0 -2.0052480697631836 -0.0 -2.835850238800049 0.0 -3.619488000869751 1.4179251194000244 5.624736309051514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.399439811706543 pbc="T T T" +As -3.08140755 0.00000000 3.08140755 0.00893741 0.00096908 -0.00166430 +Au -2.53498483 -1.41792512 0.52973676 -0.07388176 0.00060506 0.07077066 +Au -0.00834209 0.00000000 0.00834209 0.06494435 -0.00157413 -0.06910635 +2 +Lattice="1.9709633588790894 0.0 1.9709633588790894 1.9709633588790894 -1.9709633588790894 -0.0 3.916306257247925 1.945342779159546 -1.945342779159546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.662245750427246 pbc="T T T" +Rh 0.00000000 0.00000000 0.00000000 0.00015501 -0.00348855 -0.00209217 +Au 3.92911649 -0.01281032 0.01281032 -0.00015503 0.00348854 0.00209218 +3 +Lattice="-2.237741470336914 -0.0 -2.237741470336914 0.0 -3.164644479751587 -0.0 -6.154247283935547 1.5823222398757935 8.391988754272461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0815467834472656 pbc="T T T" +Au -3.54324245 -1.58232224 1.30550182 0.00714377 -0.00467020 -0.00539732 +Kr -8.45378399 -1.58232224 6.21604347 -0.03343913 0.00218385 0.03191107 +Kr -4.78694820 0.00000000 4.78694916 0.02629539 0.00248638 -0.02651374 +3 +Lattice="-2.310554027557373 0.0 -2.310554027557373 -0.0 -3.2676193714141846 0.0 -3.3833353519439697 1.6338096857070923 5.693889141082764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.323612213134766 pbc="T T T" +Sn -0.18713255 0.00000000 0.18713255 0.01216684 -0.00342419 -0.01137591 +Sn -2.83860946 0.00000000 2.83860946 -0.01079338 -0.00309856 0.00989291 +Au -2.66814804 -1.63380969 0.35759395 -0.00137345 0.00652275 0.00148301 +3 +Lattice="2.7045376300811768 -0.0 2.7045376300811768 2.7045376300811768 -0.0 -2.7045376300811768 -2.7045376300811768 4.596131324768066 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.205265998840332 pbc="T T T" +Dy 2.70453668 1.37904024 0.00000000 0.00665479 0.00754602 -0.01164717 +Dy -0.00000076 3.21709371 0.00000000 0.00320978 -0.01414040 0.00202894 +Au 2.70453668 4.59613276 0.00000000 -0.00986458 0.00659438 0.00961822 +3 +Lattice="-2.1002678871154785 -0.0 -2.1002678871154785 0.0 -2.9702446460723877 -0.0 -2.145484447479248 1.4851223230361938 4.245752334594727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.67715835571289 pbc="T T T" +Cr -4.07382822 -1.48512232 1.97356105 0.19078226 -0.00484885 -0.18755300 +Cr -2.30233622 0.00000000 2.30233693 -0.18735859 -0.00614661 0.18553260 +Au -2.11533999 -1.48512232 0.01507289 -0.00342364 0.01099549 0.00202037 +2 +Lattice="2.5300023555755615 0.0 2.5300023555755615 2.5300023555755615 0.0 -2.5300023555755615 0.0 3.5779638290405273 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.060885429382324 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00429021 -0.00469947 0.00086631 +Au 2.53000236 1.78898191 0.00000000 -0.00429020 0.00469947 -0.00086631 +3 +Lattice="-2.8380658626556396 -0.0 -2.8380658626556396 2.8380658626556396 -2.8380658626556396 0.0 -2.708745241165161 -2.708745241165161 2.708745241165161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.919754028320312 pbc="T T T" +Te -0.85980803 -3.69787288 0.85980803 -0.00026066 0.00153151 0.00119547 +Au -1.82041645 -1.82041574 -1.01764929 0.00446300 0.00507595 -0.00214969 +Au -0.02852018 -0.02851938 0.02852018 -0.00420235 -0.00660745 0.00095423 +3 +Lattice="-2.4090487957000732 -0.0 -2.4090487957000732 -0.0 -3.406973123550415 0.0 -3.407486915588379 1.7034865617752075 5.816535472869873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.777900695800781 pbc="T T T" +Pb -2.95486498 -1.70348656 0.54581738 -0.03548104 -0.00286315 0.04002955 +Pb -5.60353041 -1.70348656 3.19448256 0.03866561 0.00054404 -0.03983926 +Au -3.07467341 0.00000000 3.07467437 -0.00318455 0.00231911 -0.00019028 +3 +Lattice="-1.8519964218139648 -0.0 -1.8519964218139648 -0.0 -2.6191210746765137 0.0 -2.9036364555358887 1.3095605373382568 4.7556328773498535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.462827682495117 pbc="T T T" +Fe -4.60115814 -1.30956054 2.74916244 0.01318137 -0.00292092 -0.00770342 +Fe -2.70756316 0.00000000 2.70756364 -0.01306051 0.00067024 0.01231642 +Au -2.20254230 -1.30956054 0.35054648 -0.00012091 0.00225067 -0.00461298 +3 +Lattice="2.4777448177337646 -0.0 2.4777448177337646 2.4777448177337646 0.0 -2.4777448177337646 -2.4777448177337646 4.3446855545043945 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.132404327392578 pbc="T T T" +Sc 0.00000000 2.89645720 0.00000000 -0.00031929 0.00609882 -0.00031027 +Au 2.47774482 4.31770039 0.00000000 0.00276604 0.06175866 -0.00020687 +Au 2.47774482 1.47521436 0.00000000 -0.00244675 -0.06785746 0.00051714 +3 +Lattice="-1.9728628396987915 -0.0 -1.9728628396987915 1.9728628396987915 -1.9728628396987915 -0.0 -3.9369020462036133 -3.9369020462036133 3.9369020462036133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.841814041137695 pbc="T T T" +Pd -5.89299536 -3.92013335 1.94727099 0.01030855 0.00868963 -0.01098688 +Pd -1.98374915 -3.95661259 1.98375034 -0.01124631 -0.01022250 0.01018684 +Au -1.96992135 -1.96992195 -0.00294037 0.00093774 0.00153289 0.00080004 +3 +Lattice="-2.6087865829467773 0.0 -2.6087865829467773 -0.0 -3.689253807067871 0.0 -1.9247303009033203 1.8446269035339355 4.533516883850098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.497282028198242 pbc="T T T" +Sm -2.15274882 0.00000000 2.15274882 -0.00217297 0.01199597 -0.00360446 +Au -2.36549878 -1.84462690 -0.24328794 -0.00247966 -0.00467163 0.00711877 +Au -0.01526864 0.00000000 0.01526864 0.00465265 -0.00732432 -0.00351429 +2 +Lattice="2.732090473175049 0.0 2.732090473175049 2.732090473175049 -0.0 -2.732090473175049 0.0 3.8637595176696777 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.204744815826416 pbc="T T T" +K 2.73208976 1.93187976 0.00000000 0.00143234 -0.00195006 -0.00149815 +Au -0.00000077 0.00000000 0.00000000 -0.00143233 0.00195006 0.00149815 +3 +Lattice="1.971828818321228 0.0 1.971828818321228 1.971828818321228 0.0 -1.971828818321228 -1.971828818321228 5.817758083343506 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.480466842651367 pbc="T T T" +Tc 1.97182822 2.10375929 0.00000000 -0.00666838 -0.07145014 -0.00576445 +Tc -0.00000056 3.71399856 0.00000000 0.00069208 0.07916103 0.00153476 +Au -0.00000056 0.00000000 0.00000000 0.00597626 -0.00771090 0.00422966 +2 +Lattice="2.1399617195129395 -0.0 2.1399617195129395 2.1399617195129395 -2.1399617195129395 -0.0 5.490213871002197 3.3502519130706787 -3.3502519130706787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.9154624938964844 pbc="T T T" +Au 4.88506794 0.60514605 -0.60514605 0.00033568 -0.00285872 0.00132007 +Kr -0.00000051 0.00000101 -0.00000101 -0.00033563 0.00285870 -0.00132009 +3 +Lattice="-2.4736294746398926 0.0 -2.4736294746398926 0.0 -3.498241662979126 -0.0 -2.6329824924468994 1.749120831489563 5.106612205505371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.235458374023438 pbc="T T T" +Au -2.32760000 -1.74912083 -0.14602885 0.00799432 -0.00106043 -0.01221658 +Au -0.19914602 0.00000000 0.19914670 -0.00727142 -0.00584226 0.00441827 +I -2.57986426 0.00000000 2.57986498 -0.00072289 0.00690269 0.00779834 +3 +Lattice="-2.231518030166626 -0.0 -2.231518030166626 2.231518030166626 -2.231518030166626 -0.0 -3.462833881378174 -3.462833881378174 3.462833881378174" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.804380416870117 pbc="T T T" +Ga -0.02732516 -0.02732516 0.02732516 0.08365215 0.08722393 -0.08547909 +Ga -1.53739226 -3.76891017 1.53739226 -0.08334200 -0.08663726 0.08470212 +Au -1.89811766 -1.89811766 -0.33340028 -0.00031012 -0.00058667 0.00077697 +3 +Lattice="1.8990274667739868 -0.0 1.8990274667739868 1.8990274667739868 -0.0 -1.8990274667739868 -1.8990274667739868 7.788300037384033 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.7807979583740234 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00047147 0.02339385 0.00056119 +He 1.89902747 3.89116812 0.00000000 -0.00006517 0.00484162 -0.00028099 +He 0.00000000 3.89713192 0.00000000 -0.00040631 -0.02823545 -0.00028018 +3 +Lattice="-2.453817844390869 0.0 -2.453817844390869 0.0 -3.751452684402466 0.0 -1.4849450588226318 1.875726342201233 3.938762664794922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.434259414672852 pbc="T T T" +Al -0.01156324 0.00000001 0.01156325 0.22000450 -0.00004977 -0.21559818 +Al -1.79633927 0.00000001 1.79633927 -0.21622019 -0.00288293 0.21579233 +Au -2.13086009 -1.87572634 -0.32295763 -0.00378442 0.00293270 -0.00019420 +2 +Lattice="2.1296091079711914 -0.0 2.1296091079711914 2.1296091079711914 0.0 -2.1296091079711914 0.0 4.1258544921875 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.433806419372559 pbc="T T T" +Hg 0.00000000 0.00000000 0.00000000 0.00239696 0.00132472 0.00125918 +Au 2.12960911 2.06292725 0.00000000 -0.00239697 -0.00132472 -0.00125917 +3 +Lattice="2.050340414047241 -0.0 2.050340414047241 2.050340414047241 -0.0 -2.050340414047241 -2.050340414047241 5.570374965667725 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.58011531829834 pbc="T T T" +Si 2.05033970 1.88164854 0.00000000 -0.00296527 -0.08812523 -0.00321046 +Si -0.00000058 3.68872643 0.00000000 -0.00249476 0.08213824 0.00069074 +Au -0.00000058 0.00000000 0.00000000 0.00546003 0.00598703 0.00251971 +3 +Lattice="1.852016806602478 0.0 1.852016806602478 1.852016806602478 -0.0 -1.852016806602478 -1.852016806602478 5.415905952453613 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.460933685302734 pbc="T T T" +Fe 1.85201621 2.02380252 0.00000000 -0.00371942 0.00818513 0.00212806 +Fe -0.00000052 3.39210367 0.00000000 0.00228748 -0.00602704 -0.00069247 +Au 1.85201621 0.00000000 -1.85201681 0.00143200 -0.00215810 -0.00143558 +2 +Lattice="3.299032688140869 -1.0369999472459313e-06 3.2990334033966064 3.2990334033966064 -3.299032688140869 -1.0369999472459313e-06 4.398710250854492 1.0996778011322021 -1.099676251411438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.088365077972412 pbc="T T T" +K 0.00000000 0.00000000 0.00000000 -0.00130872 -0.00051180 -0.00079445 +Au 5.49838829 -1.09967804 1.09967804 0.00130872 0.00051180 0.00079445 +2 +Lattice="2.036177635192871 -0.0 2.036177635192871 2.036177635192871 -0.0 -2.036177635192871 0.0 2.879589796066284 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.539140701293945 pbc="T T T" +B 2.03617716 1.43979502 0.00000000 -0.01086729 -0.00185205 0.00194881 +Au -0.00000058 0.00000000 0.00000000 0.01086727 0.00185201 -0.00194883 +3 +Lattice="2.600973606109619 0.0 2.600973606109619 2.600973606109619 0.0 -2.600973606109619 -2.600973606109619 4.54725980758667 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.195244789123535 pbc="T T T" +Gd 0.00000000 3.03150630 0.00000000 0.00296905 0.01595624 -0.00413497 +Au 2.60097361 4.56482744 0.00000000 -0.00193172 0.05247352 0.00166174 +Au 2.60097361 1.49818528 0.00000000 -0.00103734 -0.06842977 0.00247324 +3 +Lattice="-1.956150770187378 0.0 -1.956150770187378 1.956150770187378 -1.956150770187378 0.0 -4.000590801239014 -4.000590801239014 4.000590801239014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.92362403869629 pbc="T T T" +Re -3.93174076 -3.93174076 3.93174076 -0.33535385 -0.33394846 0.32149225 +Re -2.08385992 -4.04001093 2.08385992 0.33521831 0.33364934 -0.33373702 +Au -1.98558044 -1.98558044 0.02942966 0.00013554 0.00029907 0.01224467 +3 +Lattice="2.362352132797241 0.0 2.362352132797241 2.362352132797241 0.0 -2.362352132797241 -2.362352132797241 5.113073348999023 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.205564498901367 pbc="T T T" +Pm 2.36235166 2.01408148 0.00000000 -0.00720795 -0.64572775 0.00033596 +Pm -0.00000067 3.09899187 0.00000000 0.00816989 0.69890642 0.00038527 +Au -0.00000067 0.00000000 0.00000000 -0.00096194 -0.05317868 -0.00072123 +2 +Lattice="2.023482084274292 -0.0 2.023482084274292 2.023482084274292 -2.023482084274292 0.0 4.072391986846924 2.0489096641540527 -2.0489096641540527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.18991756439209 pbc="T T T" +Ag 0.00000000 0.00000000 0.00000000 -0.00236620 -0.00238766 0.00292138 +Au 4.05967808 0.01271379 -0.01271379 0.00236621 0.00238767 -0.00292137 +2 +Lattice="2.186138391494751 -0.0 2.186138391494751 2.186138391494751 0.0 -2.186138391494751 -0.0 3.703739881515503 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.48901081085205 pbc="T T T" +Ge 2.18613768 1.85186958 0.00000000 0.00151867 0.00204846 -0.00139778 +Au -0.00000062 3.70373940 0.00000000 -0.00151866 -0.00204846 0.00139778 +3 +Lattice="2.5266363620758057 -0.0 2.5266363620758057 2.5266363620758057 -0.0 -2.5266363620758057 -2.5266363620758057 5.297407627105713 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.226934432983398 pbc="T T T" +Au 0.00000000 0.29817823 0.00000000 0.00027301 0.08990695 -0.00588426 +Au 2.52663636 1.46762276 0.00000000 -0.00475103 -0.08990893 0.00413091 +I 0.00000000 3.53160429 0.00000000 0.00447801 0.00000199 0.00175336 +3 +Lattice="2.5776898860931396 -0.0 2.5776898860931396 2.5776898860931396 -0.0 -2.5776898860931396 -2.5776898860931396 4.493878364562988 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.674373626708984 pbc="T T T" +Yb 0.00000000 2.99591994 0.00000000 -0.01827675 0.01148284 0.00018579 +Au 2.57768989 4.49979782 0.00000000 0.01090773 -0.01672013 0.00122864 +Au 2.57768989 1.49204230 0.00000000 0.00736902 0.00523730 -0.00141443 +3 +Lattice="-2.9373297691345215 0.0 -2.9373297691345215 0.0 -4.154011249542236 -0.0 -4.369108200073242 2.077005624771118 7.306437969207764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.2065839767456055 pbc="T T T" +Rb -0.58782780 0.00000000 0.58782780 -0.07233837 0.00111697 0.07143357 +Rb -3.30402160 0.00000000 3.30402160 0.07241593 0.00145098 -0.07499271 +Au -3.41458941 -2.07700562 0.47725978 -0.00007757 -0.00256796 0.00355912 +3 +Lattice="2.6094563007354736 -0.0 2.6094563007354736 2.6094563007354736 -0.0 -2.6094563007354736 -2.6094563007354736 4.565637111663818 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.4996919631958 pbc="T T T" +Sm 0.00000000 3.04375696 0.00000000 -0.00296317 0.01342188 0.00101361 +Au 0.00000000 0.01839019 0.00000000 0.00459667 0.01382932 0.00127587 +Au 2.60945630 1.50348651 0.00000000 -0.00163352 -0.02725118 -0.00228949 +3 +Lattice="-2.4811034202575684 -0.0 -2.4811034202575684 2.4811034202575684 -2.4811034202575684 -0.0 -3.2697577476501465 -3.2697577476501465 3.2697577476501465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.244056701660156 pbc="T T T" +Sc -1.35280490 -3.83390784 1.35280490 0.00370012 0.01053609 -0.00124907 +Au -1.94407105 -1.94407034 -0.53703243 0.00403686 0.00178529 -0.00757311 +Au -3.24264216 -3.24264169 3.24264216 -0.00773699 -0.01232135 0.00882221 +3 +Lattice="-2.0256564617156982 0.0 -2.0256564617156982 -0.0 -3.9560630321502686 0.0 -1.9907134771347046 1.9780315160751343 4.016369819641113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.535088539123535 pbc="T T T" +Pd -2.00236106 0.00000000 2.00236106 -0.00000544 -0.00436216 -0.00176614 +Au -2.02336812 -1.97803152 -0.00228838 0.00005712 0.00204602 0.00087139 +Au -4.00701046 -1.97803152 1.98135424 -0.00005169 0.00231612 0.00089475 +3 +Lattice="2.4306459426879883 -0.0 2.4306459426879883 2.4306459426879883 -0.0 -2.4306459426879883 -2.4306459426879883 5.813560485839844 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.38515567779541 pbc="T T T" +Sb 2.43064523 1.74143994 0.00000000 -0.00017425 -0.06470457 0.00339201 +Sb -0.00000069 4.07212067 0.00000000 -0.00494151 0.07103980 0.00055536 +Au -0.00000069 0.00000000 0.00000000 0.00511575 -0.00633533 -0.00394737 +2 +Lattice="2.318009614944458 0.0 2.318009614944458 2.318009614944458 -0.0 -2.318009614944458 -0.0 3.9554684162139893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.079289436340332 pbc="T T T" +Sb 2.31800914 1.97773457 0.00000000 -0.00359393 0.00688785 0.00390869 +Au -0.00000066 0.00000035 0.00000000 0.00359392 -0.00688785 -0.00390868 +3 +Lattice="-2.1129367351531982 0.0 -2.1129367351531982 0.0 -2.988168954849243 -0.0 -2.8745739459991455 1.4940844774246216 4.987510681152344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.995134353637695 pbc="T T T" +Ti -4.97616243 -1.49408448 2.86322641 -0.03273522 0.00203371 0.03706268 +Ti -2.63204193 0.00000000 2.63204265 0.03748133 -0.00499065 -0.04447527 +Au -2.36681509 -1.49408448 0.25387928 -0.00474612 0.00295695 0.00741259 +2 +Lattice="2.03828501701355 -0.0 2.03828501701355 2.03828501701355 -2.03828501701355 -0.0 4.108940601348877 2.070655345916748 -2.070655345916748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.05378532409668 pbc="T T T" +Ta 6.14722443 2.07065535 -0.03237117 0.00792515 0.01497137 -0.01389263 +Au 4.09275389 0.01618515 -0.01618602 -0.00792513 -0.01497140 0.01389263 +3 +Lattice="-3.3841428756713867 0.0 -3.3841428756713867 3.3841428756713867 -3.3841428756713867 0.0 -4.8308000564575195 -4.8308000564575195 4.8308000564575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.221884250640869 pbc="T T T" +Rb -0.48563251 -0.48563251 0.48563251 -0.23600282 -0.22185428 0.22990364 +Rb -1.60685265 -4.99099541 1.60685265 0.23171872 0.23042497 -0.22802672 +Au -2.73831391 -2.73831391 -0.64582884 0.00428410 -0.00857069 -0.00187691 +3 +Lattice="-2.0163159370422363 0.0 -2.0163159370422363 0.0 -4.005472660064697 -0.0 -2.004582405090332 2.0027363300323486 4.020898342132568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.592731475830078 pbc="T T T" +Pt -2.00849295 -0.00000094 2.00849295 0.00252785 -0.00086349 -0.00613169 +Au -2.02061725 -2.00273728 0.00430121 -0.01685739 -0.00018510 0.01895904 +Au -4.01268482 -2.00273728 1.99636877 0.01432956 0.00104859 -0.01282734 +3 +Lattice="-2.8460471630096436 0.0 -2.8460471630096436 2.8460471630096436 -2.8460471630096436 0.0 -3.666245222091675 -3.666245222091675 3.666245222091675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.570623397827148 pbc="T T T" +Tm -0.25705606 -0.25705606 0.25705606 -0.13935058 -0.14521687 0.15240474 +Tm -1.23842490 -4.08447218 1.23842490 0.15188664 0.14793003 -0.14601263 +Au -2.17076397 -2.17076397 -0.67528313 -0.01253605 -0.00271321 -0.00639210 +2 +Lattice="1.9617853164672852 -0.0 1.9617853164672852 1.9617853164672852 0.0 -1.9617853164672852 -0.0 3.9309918880462646 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.655559539794922 pbc="T T T" +Rh 1.96178472 1.96549535 0.00000000 0.00325011 -0.01385773 -0.00537819 +Au 1.96178472 -0.00000055 -1.96178532 -0.00325009 0.01385773 0.00537819 +3 +Lattice="-1.9395705461502075 -0.0 -1.9395705461502075 -0.0 -3.9011600017547607 0.0 -1.9641268253326416 1.9505800008773804 3.9036974906921387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.29396629333496 pbc="T T T" +Tc -3.86139226 -1.95058191 1.92182231 0.43041545 -0.00638487 -0.43754068 +Tc -1.99824619 -0.00000192 1.99824667 -0.43711954 0.00038242 0.43557355 +Au -1.94775581 -1.95058191 0.00818582 0.00670406 0.00600245 0.00196704 +2 +Lattice="2.1373486518859863 -0.0 2.1373486518859863 2.1373486518859863 -0.0 -2.1373486518859863 -0.0 3.022667407989502 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.034628868103027 pbc="T T T" +Mn 2.13734818 1.51133370 0.00000000 0.01218135 0.00133156 0.00009503 +Au -0.00000060 0.00000000 0.00000000 -0.01218131 -0.00133152 -0.00009502 +2 +Lattice="2.6631505489349365 -8.370000159629853e-07 2.6631507873535156 2.6631507873535156 -2.6631505489349365 -8.370000159629853e-07 3.5508675575256348 0.887717604637146 -0.8877162933349609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.52551555633545 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 0.00265429 0.00108396 -0.00012212 +Au 4.43858433 -0.88771683 0.88771683 -0.00265428 -0.00108395 0.00012213 +2 +Lattice="2.0133209228515625 -0.0 2.0133209228515625 2.0133209228515625 0.0 -2.0133209228515625 -0.0 4.120996952056885 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.224637508392334 pbc="T T T" +Ag 2.01332021 2.06049871 0.00000000 -0.00041877 -0.00482199 0.00181736 +Au -0.00000057 0.00000029 0.00000000 0.00041879 0.00482199 -0.00181736 +3 +Lattice="2.051788091659546 -0.0 2.051788091659546 2.051788091659546 -0.0 -2.051788091659546 -2.051788091659546 4.972805976867676 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.321388244628906 pbc="T T T" +Be 0.00000000 3.31520391 0.00000000 0.00105073 -0.01447119 0.00388392 +Au 2.05178809 4.73223352 0.00000000 0.00130536 0.05603690 -0.00001933 +Au 2.05178809 1.89817429 0.00000000 -0.00235607 -0.04156574 -0.00386459 +3 +Lattice="-2.5241847038269043 0.0 -2.5241847038269043 2.5241847038269043 -2.5241847038269043 -0.0 -2.7467150688171387 -2.7467150688171387 2.7467150688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.909177780151367 pbc="T T T" +P -0.98974890 -3.51393294 0.98974890 -0.00433559 -0.01500253 -0.00430747 +Au -1.82809711 -1.82809639 -0.69608766 0.20773634 0.21825062 -0.19907191 +Au -2.67558551 -2.67558479 2.67558551 -0.20340076 -0.20324804 0.20337923 +3 +Lattice="-2.7389612197875977 0.0 -2.7389612197875977 2.7389612197875977 -2.7389612197875977 -0.0 -3.2138969898223877 -3.2138969898223877 3.2138969898223877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.401199340820312 pbc="T T T" +Sn -0.12389564 -0.12389564 0.12389564 -0.00834704 -0.00786176 0.00499182 +Sn -1.10571361 -3.84467483 1.10571361 0.00987154 0.00509191 -0.00622720 +Au -1.98428524 -1.98428524 -0.75467598 -0.00152447 0.00276982 0.00123538 +3 +Lattice="-1.8035035133361816 -0.0 -1.8035035133361816 1.8035035133361816 -1.8035035133361816 -0.0 -4.212498188018799 -4.212498188018799 4.212498188018799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.12177848815918 pbc="T T T" +Au -2.00533366 -2.00533366 0.20183071 -0.00108798 -0.00076127 0.00140899 +C -3.51041484 -3.51041484 3.51041532 0.00183208 0.00210941 0.00167458 +C -2.90924692 -4.71275043 2.90924764 -0.00074392 -0.00134800 -0.00308347 +3 +Lattice="-2.8400232791900635 0.0 -2.8400232791900635 2.8400232791900635 -2.8400232791900635 -0.0 -3.3435118198394775 -3.3435118198394775 3.3435118198394775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.707138061523438 pbc="T T T" +Tl -2.20573807 -2.20573807 -0.63428456 -0.01550312 -0.00608195 0.01023122 +Tl -3.19895148 -3.19895148 3.19895244 0.01230584 0.00987870 -0.01378956 +Au -1.28233314 -4.12235641 1.28233385 0.00319727 -0.00379676 0.00355834 +3 +Lattice="-3.3787171840667725 -0.0 -3.3787171840667725 3.3787171840667725 -3.3787171840667725 -0.0 -2.384061813354492 -2.384061813354492 2.384061813354492" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.89087200164795 pbc="T T T" +Ba -0.46313614 -3.84185243 0.46313614 -0.00213202 -0.00443691 -0.00281122 +Au -1.52358329 -1.52358234 -1.85513377 -0.00350935 0.00009484 0.00429774 +Au -3.77606130 -0.39734331 -2.98137283 0.00564137 0.00434207 -0.00148652 +3 +Lattice="1.8842945098876953 0.0 1.8842945098876953 1.8842945098876953 -0.0 -1.8842945098876953 -1.8842945098876953 6.641366958618164 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.148563385009766 pbc="T T T" +Mo 1.88429403 2.21144414 0.00000000 -0.00165505 0.69471151 -0.00709733 +Mo -0.00000053 4.42992640 0.00000000 0.00358357 -0.70993656 0.00167926 +Au 1.88429403 6.64136887 0.00000000 -0.00192857 0.01522502 0.00541806 +3 +Lattice="2.100324869155884 0.0 2.100324869155884 2.100324869155884 -0.0 -2.100324869155884 -2.100324869155884 4.51909875869751 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.6805419921875 pbc="T T T" +Cr 2.10032415 1.74958134 0.00000000 -0.00043511 0.26438591 -0.00667092 +Cr -0.00000059 2.76951981 0.00000000 0.00206126 -0.25340071 0.00119366 +Au 2.10032415 4.51909971 0.00000000 -0.00162622 -0.01098516 0.00547729 +3 +Lattice="1.8428444862365723 0.0 1.8428444862365723 1.8428444862365723 0.0 -1.8428444862365723 -1.8428444862365723 6.310389041900635 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.415809631347656 pbc="T T T" +V 1.84284401 2.15197706 0.00000000 -0.00260659 -0.20213643 -0.00466008 +V -0.00000052 4.15841198 0.00000000 0.00133665 0.20635605 0.00132233 +Au 1.84284401 0.00000000 -1.84284449 0.00126994 -0.00421967 0.00333774 +3 +Lattice="2.5896339416503906 0.0 2.5896339416503906 2.5896339416503906 -0.0 -2.5896339416503906 -2.5896339416503906 4.521155834197998 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.279314994812012 pbc="T T T" +Ho 0.00000000 3.01410389 0.00000000 -0.00591279 0.01330336 0.00362272 +Au 2.58963394 4.53476238 0.00000000 0.00154337 -0.09895039 -0.00052320 +Au 2.58963394 1.49344540 0.00000000 0.00436943 0.08564705 -0.00309952 +3 +Lattice="-2.4753501415252686 -0.0 -2.4753501415252686 0.0 -3.500673294067383 -0.0 -2.3873250484466553 1.7503366470336914 4.862675189971924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.573122024536133 pbc="T T T" +Pb -2.44600773 -1.75033665 -0.02934062 0.00051143 0.00187536 0.00773797 +Au -4.73596001 -1.75033665 2.26061177 0.00694092 0.00111355 -0.01424791 +Au -2.54338026 0.00000000 2.54338217 -0.00745236 -0.00298891 0.00650996 +3 +Lattice="2.226598024368286 0.0 2.226598024368286 2.226598024368286 0.0 -2.226598024368286 -2.226598024368286 6.163722038269043 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.555755615234375 pbc="T T T" +Te 0.00000000 4.10914850 0.00000000 -0.00006794 0.00495011 -0.00181346 +Au 0.00000000 0.13878582 0.00000000 0.00292079 -0.10085925 0.00062947 +Au 2.22659802 1.91578901 0.00000000 -0.00285289 0.09590914 0.00118397 +3 +Lattice="2.350052833557129 -0.0 2.350052833557129 2.350052833557129 0.0 -2.350052833557129 -2.350052833557129 4.371498107910156 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.88382339477539 pbc="T T T" +Al 0.00000000 2.91433120 0.00000000 0.00599467 -0.00853270 -0.00015768 +Au 2.35005283 4.28457499 0.00000000 -0.00261002 0.01090132 0.00317691 +Au 2.35005283 1.54408741 0.00000000 -0.00338464 -0.00236860 -0.00301923 +3 +Lattice="2.13238525390625 0.0 2.13238525390625 2.13238525390625 0.0 -2.13238525390625 -2.13238525390625 6.543032646179199 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.97337532043457 pbc="T T T" +Hg 2.13238478 6.45659208 0.00000000 0.00050643 -0.08867891 -0.00103084 +Hg 2.13238478 2.26745152 0.00000000 0.00259511 0.09649181 0.00211007 +Au -0.00000060 4.36202192 0.00000000 -0.00310153 -0.00781288 -0.00107924 +3 +Lattice="-2.008701801300049 0.0 -2.008701801300049 2.008701801300049 -2.008701801300049 0.0 -4.0521674156188965 -4.0521674156188965 4.0521674156188965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.044368743896484 pbc="T T T" +W -2.03187680 -4.04057789 2.03187680 0.00041054 -0.00092437 -0.00745720 +Au -2.04776192 -2.04776144 0.03906027 0.13158539 0.12989658 -0.12462881 +Au -2.01599169 -6.03339481 4.02469349 -0.13199598 -0.12897223 0.13208604 +2 +Lattice="2.272260904312134 -0.0 2.272260904312134 2.272260904312134 0.0 -2.272260904312134 0.0 3.2134628295898438 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.175382614135742 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00215176 -0.00228675 0.00343252 +S 2.27226090 1.60673141 0.00000000 0.00215177 0.00228676 -0.00343248 +3 +Lattice="-2.074594259262085 0.0 -2.074594259262085 2.074594259262085 -2.074594259262085 -0.0 -3.86971378326416 -3.86971378326416 3.86971378326416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.578453063964844 pbc="T T T" +Ti -3.84332180 -3.84332180 3.84332180 -0.04799656 -0.04337363 0.04266024 +Ti -1.91466987 -3.98926401 1.91466987 0.05077272 0.05159768 -0.05797006 +Au -1.98143601 -1.98143601 -0.09315815 -0.00277614 -0.00822407 0.01530980 +3 +Lattice="-2.5075597763061523 -0.0 -2.5075597763061523 2.5075597763061523 -2.5075597763061523 0.0 -3.768501043319702 -3.768501043319702 3.768501043319702" Properties=species:S:1:pos:R:3:forces:R:3 energy=29.628143310546875 pbc="T T T" +Ce 0.00272724 0.00272724 -0.00272724 0.14716557 0.14961341 -0.14996374 +Ce -1.67920887 -4.18676901 1.67920887 -0.14877349 -0.14849025 0.15559962 +Au -2.09202075 -2.09202075 -0.41553909 0.00160792 -0.00112316 -0.00563591 +3 +Lattice="-2.5551536083221436 -0.0 -2.5551536083221436 2.5551536083221436 -2.5551536083221436 0.0 -3.927431583404541 -3.927431583404541 3.927431583404541" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.67966365814209 pbc="T T T" +Lu -0.16892780 -0.16892780 0.16892780 -0.45411727 -0.45064771 0.44803983 +Lu -1.59764123 -4.15279484 1.59764123 0.45234832 0.45501447 -0.46576971 +Au -2.16086149 -2.16086149 -0.39429229 0.00176896 -0.00436672 0.01772987 +3 +Lattice="-1.9945027828216553 0.0 -1.9945027828216553 1.9945027828216553 -1.9945027828216553 0.0 -3.953303337097168 -3.953303337097168 3.953303337097168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.366182327270508 pbc="T T T" +V -1.97070205 -3.96520448 1.97070205 0.00583115 0.00821591 -0.00726426 +Au -2.04038477 -2.04038405 0.04588186 0.10218105 0.09939420 -0.09899975 +Au -1.90101945 -5.89002466 3.89552236 -0.10801221 -0.10761007 0.10626400 +3 +Lattice="-2.5550618171691895 -0.0 -2.5550618171691895 -0.0 -3.613389015197754 0.0 -1.8465497493743896 1.806694507598877 4.401611328125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.008028030395508 pbc="T T T" +Lu -2.08272004 0.00000000 2.08272004 -0.00015481 0.01389867 -0.00504134 +Au -2.32713819 -1.80669451 -0.22792353 0.06764135 -0.00555225 -0.06419538 +Au -4.39336348 -1.80669451 1.83830166 -0.06748654 -0.00834644 0.06923674 +2 +Lattice="1.9476386308670044 -0.0 1.9476386308670044 1.9476386308670044 0.0 -1.9476386308670044 0.0 3.9537267684936523 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.406371116638184 pbc="T T T" +Ru 1.94763803 1.97686303 0.00000000 0.00481502 -0.00869366 -0.00334851 +Au 1.94763803 -0.00000026 -1.94763863 -0.00481495 0.00869366 0.00334847 +2 +Lattice="2.096222400665283 0.0 2.096222400665283 2.096222400665283 -0.0 -2.096222400665283 0.0 3.7135767936706543 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.128195762634277 pbc="T T T" +Si 2.09622192 1.85678780 0.00000000 -0.00185216 -0.00683731 -0.00275913 +Au -0.00000059 -0.00000062 0.00000000 0.00185212 0.00683734 0.00275911 +3 +Lattice="1.9682042598724365 0.0 1.9682042598724365 1.9682042598724365 0.0 -1.9682042598724365 -1.9682042598724365 5.921658992767334 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.903514862060547 pbc="T T T" +Pd 1.96820378 2.00898886 0.00000000 -0.00181233 -0.03932445 -0.00013143 +Pd -0.00000056 3.91267014 0.00000000 -0.00033193 0.03098114 0.00002110 +Au -0.00000056 0.00000000 0.00000000 0.00214426 0.00834329 0.00011032 +3 +Lattice="-3.037729024887085 -0.0 -3.037729024887085 3.037729024887085 -3.037729024887085 -0.0 -2.9448277950286865 -2.9448277950286865 2.9448277950286865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.313108444213867 pbc="T T T" +Bi -2.13220835 -2.13220835 -0.90551966 -0.02588777 -0.01638511 0.02163459 +Bi -2.80680513 -2.80680513 2.80680609 0.02666979 0.03070679 -0.02474138 +Au -0.95064235 -3.98837137 0.95064318 -0.00078203 -0.01432168 0.00310681 +3 +Lattice="-3.309671401977539 0.0 -3.309671401977539 3.309671401977539 -3.309671401977539 0.0 -1.871238112449646 -1.871238112449646 1.871238112449646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.090652465820312 pbc="T T T" +Ho -0.14426814 -3.45393872 0.14426814 -0.01121099 0.00230454 0.00040546 +Au -1.41509688 -1.41509593 -1.89457452 0.00342479 -0.00789059 -0.00532370 +Au 2.99779868 -3.62154317 0.31187272 0.00778620 0.00558606 0.00491823 +3 +Lattice="-1.9841952323913574 0.0 -1.9841952323913574 1.9841952323913574 -1.9841952323913574 0.0 -3.5065977573394775 -3.5065977573394775 3.5065977573394775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.43898582458496 pbc="T T T" +Cr -3.34940886 -3.34940886 3.34940886 -0.42232713 -0.43215454 0.41899085 +Cr -1.83352232 -3.81771755 1.83352232 0.43633759 0.44614369 -0.43842405 +Au -1.83026433 -1.83026433 -0.15393093 -0.01401047 -0.01398911 0.01943319 +3 +Lattice="2.627608060836792 -0.0 2.627608060836792 2.627608060836792 0.0 -2.627608060836792 -2.627608060836792 4.995244026184082 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.285881996154785 pbc="T T T" +Sr 0.00000000 3.33016300 0.00000000 -0.00291517 -0.00020125 -0.00012275 +Au 0.00000000 0.19774280 0.00000000 0.00577129 -0.10819891 -0.00152358 +Au 2.62760806 1.46733904 0.00000000 -0.00285615 0.10840016 0.00164633 +2 +Lattice="1.951927900314331 -0.0 1.951927900314331 1.951927900314331 -1.951927900314331 0.0 3.976694345474243 2.024766445159912 -2.024766445159912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.14041519165039 pbc="T T T" +Tc 0.00000000 0.00000000 0.00000000 0.00559325 0.00348500 -0.01871247 +Au 3.94027495 0.03641926 -0.03641926 -0.00559324 -0.00348490 0.01871248 +3 +Lattice="-3.255044937133789 0.0 -3.255044937133789 3.255044937133789 -3.255044937133789 0.0 -2.793921709060669 -2.793921709060669 2.793921709060669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.979020118713379 pbc="T T T" +Rb -0.77760100 -4.03264475 0.77760100 -0.00071440 0.00147678 -0.00439163 +Au -1.55067003 -1.55066907 -1.70437479 0.00087198 -0.00030845 0.00421711 +Au -0.46565500 -0.46565408 0.46565500 -0.00015758 -0.00116833 0.00017452 +3 +Lattice="1.9940160512924194 -0.0 1.9940160512924194 1.9940160512924194 0.0 -1.9940160512924194 -1.9940160512924194 9.820610046386719 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.123401165008545 pbc="T T T" +Ar 0.00000000 6.54707432 0.00000000 0.00035996 0.02784375 0.00571541 +Au 0.00000000 0.59943342 0.00000000 -0.00200283 -0.10231580 0.00006788 +Au 1.99401605 2.67410541 0.00000000 0.00164285 0.07447203 -0.00578326 +2 +Lattice="2.455907106399536 0.0 2.455907106399536 2.455907106399536 -0.0 -2.455907106399536 -0.0 3.627331495285034 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.739224433898926 pbc="T T T" +Te 2.45590663 1.81366539 0.00000000 -0.00805955 0.00034806 -0.00149898 +Au -0.00000069 -0.00000035 0.00000000 0.00805950 -0.00034807 0.00149899 +2 +Lattice="2.9357385635375977 -0.0 2.9357385635375977 2.9357385635375977 -0.0 -2.9357385635375977 0.0 4.151761531829834 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.1351470947265625 pbc="T T T" +Cs 2.93573761 2.07588077 0.00000000 0.00375499 0.00035672 -0.00279475 +Au -0.00000083 0.00000000 0.00000000 -0.00375497 -0.00035672 0.00279475 +3 +Lattice="-2.1100871562957764 0.0 -2.1100871562957764 2.1100871562957764 -2.1100871562957764 0.0 -3.9903273582458496 -3.9903273582458496 3.9903273582458496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.33171558380127 pbc="T T T" +Cd -1.95685601 -4.06694221 1.95685601 0.00516422 0.00415161 -0.00809565 +Au -2.03277040 -2.03276968 -0.07731667 0.04647419 0.04729806 -0.04595011 +Au -0.00070128 -2.11078763 -2.10938573 -0.05163842 -0.05144968 0.05404578 +3 +Lattice="-1.9248404502868652 -0.0 -1.9248404502868652 -0.0 -4.089560508728027 -0.0 -2.0764920711517334 2.0447802543640137 4.001332759857178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.382505416870117 pbc="T T T" +Re -2.02594137 0.00000000 2.02594137 -0.00914362 -0.00680473 -0.00468142 +Au -1.99701333 -2.04478025 0.07217299 0.00050455 0.00020779 0.01063910 +Au -3.97970986 -2.04478025 2.05486941 0.00863904 0.00659694 -0.00595772 +3 +Lattice="-2.172880172729492 0.0 -2.172880172729492 -0.0 -3.072885036468506 0.0 -2.9799399375915527 1.536442518234253 5.152820110321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.122191429138184 pbc="T T T" +Au -2.39554620 -1.53644252 0.22266811 0.06240442 0.00019028 -0.06508827 +Au -0.04635248 0.00000000 0.04635439 -0.06792837 -0.00648995 0.06572744 +Cl -2.71091938 0.00000000 2.71092129 0.00552392 0.00629970 -0.00063916 +3 +Lattice="-1.8854730129241943 -0.0 -1.8854730129241943 -0.0 -4.443741321563721 -0.0 -1.9636820554733276 2.2218706607818604 3.8491551876068115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.3783040046691895 pbc="T T T" +Au -1.86107719 -2.22187090 -0.02439535 -0.06046285 0.00770086 0.05635671 +Au -0.05046413 -0.00000027 0.05046467 0.04303377 0.00450239 -0.04797497 +He -1.93761170 -0.00000027 1.93761218 0.01742911 -0.01220325 -0.00838174 +3 +Lattice="2.6058504581451416 0.0 2.6058504581451416 2.6058504581451416 0.0 -2.6058504581451416 -2.6058504581451416 4.559891700744629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.560738563537598 pbc="T T T" +Eu 0.00000000 3.03992867 0.00000000 0.00148031 0.01864669 0.00235944 +Au 0.00000000 0.02078721 0.00000000 0.00130006 -0.00814244 -0.00262654 +Au 2.60585046 1.49917829 0.00000000 -0.00278037 -0.01050425 0.00026710 +3 +Lattice="-2.1404290199279785 0.0 -2.1404290199279785 2.1404290199279785 -2.1404290199279785 0.0 -4.138269424438477 -4.138269424438477 4.138269424438477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.666335582733154 pbc="T T T" +Cd -0.03911364 -0.03911364 0.03911364 -0.04588828 -0.04466298 0.04373762 +Cd -2.00625730 -4.14668608 2.00625730 0.04910827 0.04911064 -0.05012724 +Au -2.09289980 -2.09289980 -0.04752907 -0.00322000 -0.00444768 0.00638963 +2 +Lattice="2.9726052284240723 -9.340000133306603e-07 2.9726057052612305 2.9726057052612305 -2.9726052284240723 -9.340000133306603e-07 3.963474750518799 0.9908700585365295 -0.9908686280250549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.211373329162598 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 -0.00234460 -0.00001518 0.00566309 +Au 4.95434284 -0.99086809 0.99086809 0.00234459 0.00001519 -0.00566308 +3 +Lattice="2.600168228149414 0.0 2.600168228149414 2.600168228149414 0.0 -2.600168228149414 -2.600168228149414 4.53727388381958 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.8905029296875 pbc="T T T" +Ca 0.00000000 3.02484918 0.00000000 0.00006785 -0.00397604 -0.00072184 +Au 0.00000000 0.03538613 0.00000000 0.00310851 -0.04110936 -0.00116641 +Au 2.60016823 1.47703826 0.00000000 -0.00317637 0.04508537 0.00188825 +3 +Lattice="-1.9733246564865112 -0.0 -1.9733246564865112 0.0 -2.7930610179901123 -0.0 -3.0 1.3965305089950562 4.973324775695801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.715285301208496 pbc="T T T" +Co -2.65777516 0.00000078 2.65777516 0.01013602 -0.00714145 -0.00137911 +Au -2.41249895 -1.39652979 0.43917444 -0.10202710 0.00022815 0.09893629 +Au -4.87637615 -1.39652979 2.90305161 0.09189115 0.00691324 -0.09755725 +2 +Lattice="2.33663272857666 -0.0 2.33663272857666 2.33663272857666 0.0 -2.33663272857666 -0.0 3.661304473876953 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.084779262542725 pbc="T T T" +In 2.33663201 1.83065152 0.00000000 0.00407083 -0.00579506 0.00246012 +Au -0.00000066 -0.00000067 0.00000000 -0.00407082 0.00579505 -0.00246013 +2 +Lattice="2.1709253787994385 -0.0 2.1709253787994385 2.1709253787994385 -2.1709253787994385 0.0 3.7823266983032227 1.6114014387130737 -1.6114014387130737" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.528563499450684 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 0.00052185 -0.00294794 0.00282388 +Au 4.06208849 -0.27976194 0.27976194 -0.00052183 0.00294793 -0.00282388 +3 +Lattice="-1.9699339866638184 -0.0 -1.9699339866638184 0.0 -3.9521467685699463 -0.0 -2.0215446949005127 1.9760733842849731 3.991478681564331" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.495243072509766 pbc="T T T" +Pt -3.97664261 -1.97607315 2.00670934 0.04881289 -0.00224904 -0.05290025 +Pt -2.01917553 0.00000028 2.01917648 -0.04509150 -0.00167934 0.04468058 +Au -1.98713672 -1.97607315 0.01720360 -0.00372139 0.00392837 0.00821968 +2 +Lattice="2.926983118057251 -9.19999990856013e-07 2.926983594894409 2.926983594894409 -2.926983118057251 -9.19999990856013e-07 3.902653217315674 0.9756705164909363 -0.9756691455841064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.186249732971191 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 0.00066698 0.00049102 0.00026490 +Au 4.87831020 -0.97565681 0.97565681 -0.00066698 -0.00049102 -0.00026490 +3 +Lattice="2.3079941272735596 -0.0 2.3079941272735596 2.3079941272735596 -0.0 -2.3079941272735596 -2.3079941272735596 4.197916507720947 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.710405349731445 pbc="T T T" +Mn 0.00000000 2.79861021 0.00000000 0.00437593 0.00170603 0.00577013 +Au 2.30799413 4.14924145 0.00000000 -0.00211275 0.00157832 -0.00105356 +Au 2.30799413 1.44797921 0.00000000 -0.00226319 -0.00328431 -0.00471657 +3 +Lattice="-2.5286054611206055 0.0 -2.5286054611206055 -0.0 -3.575756311416626 0.0 -2.8645591735839844 1.787878155708313 5.39316463470459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.93312931060791 pbc="T T T" +Tm -0.21811923 0.00000000 0.21811923 0.12450951 0.00004400 -0.12012841 +Tm -2.53445601 0.00000000 2.53445601 -0.11764622 0.00558275 0.11335845 +Au -2.64059043 -1.78787816 0.11198495 -0.00686331 -0.00562676 0.00677000 +3 +Lattice="-2.8059287071228027 0.0 -2.8059287071228027 0.0 -3.968184232711792 0.0 -4.064437389373779 1.984092116355896 6.870366096496582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.162568092346191 pbc="T T T" +K -0.49970901 0.00000000 0.49970901 -0.12329304 -0.00171209 0.12410708 +K -3.14522529 0.00000000 3.14522529 0.12423617 0.00083411 -0.12500642 +Au -3.22543144 -1.98409212 0.41950279 -0.00094307 0.00087797 0.00089934 +3 +Lattice="2.436359167098999 0.0 2.436359167098999 2.436359167098999 0.0 -2.436359167098999 -2.436359167098999 4.631933212280273 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.70378589630127 pbc="T T T" +Mg 2.43635845 1.43383646 0.00000000 0.00134432 0.04414052 -0.00130277 +Mg -0.00000069 3.19809961 0.00000000 0.00111806 -0.04473200 -0.00273954 +Au 2.43635845 4.63193464 0.00000000 -0.00246238 0.00059144 0.00404231 +3 +Lattice="-2.5328893661499023 -0.0 -2.5328893661499023 0.0 -3.5820438861846924 -0.0 -2.1757967472076416 1.7910219430923462 4.708685874938965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.917202949523926 pbc="T T T" +Bi -2.41385841 -1.79102194 -0.11903021 -0.00062316 -0.00091002 0.00316554 +Au -4.60491800 -1.79102194 2.07202935 -0.00552025 0.00508924 0.00395691 +Au -2.39859581 0.00000000 2.39859653 0.00614342 -0.00417922 -0.00712245 +3 +Lattice="-3.335930824279785 -0.0 -3.335930824279785 3.335930824279785 -3.335930824279785 -0.0 -1.822853922843933 -1.822853922843933 1.822853922843933" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.109986305236816 pbc="T T T" +Gd -0.10325919 -3.43918896 0.10325919 -0.00437684 0.00360617 0.00005020 +Au -1.41578722 -1.41578627 -1.92014349 0.00361186 -0.00574163 -0.00111844 +Au -0.30380794 -0.30380699 0.30380794 0.00076495 0.00213547 0.00106822 +3 +Lattice="-2.7471566200256348 0.0 -2.7471566200256348 -0.0 -3.8840513229370117 0.0 -1.7562323808670044 1.9420256614685059 4.50338888168335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.456562042236328 pbc="T T T" +Tb -0.13689949 0.00000000 0.13689949 -0.02982610 -0.00591499 0.02116103 +Tb -1.94964147 0.00000000 1.94964147 0.01866992 0.00518433 -0.02712829 +Au -2.41684866 -1.94202566 -0.33030781 0.01115617 0.00073065 0.00596729 +3 +Lattice="-2.050340175628662 0.0 -2.050340175628662 -0.0 -2.8996188640594482 0.0 -2.4962832927703857 1.4498094320297241 4.546623229980469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.319540023803711 pbc="T T T" +Be -2.34763455 0.00000000 2.34763646 -0.00122194 -0.00513286 0.00652654 +Au -2.36987543 -1.44980943 0.31953734 0.04141336 0.00417393 -0.04122382 +Au -4.37573385 -1.44980943 2.32539535 -0.04019145 0.00095893 0.03469725 +3 +Lattice="-2.1103808879852295 -0.0 -2.1103808879852295 0.0 -4.115152359008789 -0.0 -2.05935001373291 2.0575761795043945 4.169731140136719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.319007873535156 pbc="T T T" +Hg -2.09337044 -2.05757713 -0.01700992 0.00312340 0.00582324 0.00016211 +Au -4.15887594 -2.05757713 2.04849577 0.03804925 -0.00300709 -0.03960273 +Au -2.08721495 -0.00000110 2.08721542 -0.04117266 -0.00281615 0.03944060 +3 +Lattice="-2.060776948928833 1.799999971296984e-08 -2.060776948928833 3.099999901223782e-08 -2.8840534687042236 -4.999999969612645e-09 -2.9082565307617188 1.4420268535614014 4.969033718109131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.580615043640137 pbc="T T T" +Si -4.95109224 -1.44202423 2.89031601 -0.06054273 -0.00354842 0.05870393 +Si -2.64370418 0.00000263 2.64370489 0.06033048 -0.00326317 -0.06525823 +Au -2.34327006 -1.44202423 0.28249386 0.00021227 0.00681157 0.00655438 +3 +Lattice="2.0656609535217285 0.0 2.0656609535217285 2.0656609535217285 0.0 -2.0656609535217285 -2.0656609535217285 10.71670150756836 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.084054946899414 pbc="T T T" +Ar 2.06566024 3.59709835 0.00000000 -0.00139359 0.00751716 0.00135702 +Ar -0.00000058 7.11960316 0.00000000 0.00098176 -0.00192352 0.00111141 +Au -0.00000058 0.00000000 0.00000000 0.00041181 -0.00559363 -0.00246841 +3 +Lattice="-2.6130168437957764 -0.0 -2.6130168437957764 -0.0 -3.6952884197235107 -0.0 -1.9276260137557983 1.8476442098617554 4.540642738342285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.177450180053711 pbc="T T T" +Pm -2.15608835 0.00000000 2.15609097 -0.00285442 -0.00044026 -0.00737712 +Au -2.36905956 -1.84764421 -0.24395464 0.05229831 0.00136975 -0.04798096 +Au -4.55613422 -1.84764421 1.94311976 -0.04944390 -0.00092948 0.05535809 +2 +Lattice="3.271778106689453 -1.0280000424245372e-06 3.2717785835266113 3.2717785835266113 -3.271778106689453 -1.0280000424245372e-06 4.3623528480529785 1.0905752182006836 -1.0905736684799194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.387950897216797 pbc="T T T" +Ba 0.00000000 0.00000000 0.00000000 0.00617950 -0.00424353 -0.00256449 +Au 5.45295477 -1.09060204 1.09060204 -0.00617950 0.00424353 0.00256449 +3 +Lattice="1.891717791557312 0.0 1.891717791557312 1.891717791557312 0.0 -1.891717791557312 -1.891717791557312 5.333755970001221 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.905153274536133 pbc="T T T" +Mn 1.89171731 2.04702544 0.00000000 0.00090327 -0.45209876 -0.00494424 +Mn -0.00000054 3.28673077 0.00000000 -0.00080574 0.45645112 -0.00079397 +Au -0.00000054 0.00000000 0.00000000 -0.00009751 -0.00435230 0.00573823 +2 +Lattice="2.6524436473846436 0.0 2.6524436473846436 2.6524436473846436 -0.0 -2.6524436473846436 -0.0 3.751121759414673 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.026910305023193 pbc="T T T" +Sr 2.65244293 1.87556088 0.00000000 0.00474202 -0.00209490 -0.00009447 +Au -0.00000075 0.00000000 0.00000000 -0.00474200 0.00209489 0.00009446 +3 +Lattice="2.1496264934539795 -0.0 2.1496264934539795 2.1496264934539795 0.0 -2.1496264934539795 -2.1496264934539795 4.296702861785889 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.823158264160156 pbc="T T T" +Cu 2.14962578 1.52987409 0.00000000 0.00055085 0.01074559 -0.00133467 +Cu -0.00000061 2.76682901 0.00000000 0.00294060 -0.01130817 0.00047018 +Au -0.00000061 0.00000000 0.00000000 -0.00349147 0.00056257 0.00086451 +3 +Lattice="-2.3918139934539795 -0.0 -2.3918139934539795 2.3918139934539795 -2.3918139934539795 -0.0 -1.6290481090545654 -1.6290481090545654 1.6290481090545654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.372950553894043 pbc="T T T" +H -0.54301596 -0.54301596 0.54301596 0.01140395 -0.00646778 0.00949093 +H 0.25425538 -2.13755846 -0.25425538 -0.00066204 0.00070974 0.00657171 +Au -1.34028721 -1.34028721 -1.05152667 -0.01074192 0.00575809 -0.01606262 +3 +Lattice="-2.1416664123535156 -0.0 -2.1416664123535156 2.1416664123535156 -2.1416664123535156 0.0 -3.618276357650757 -3.618276357650757 3.618276357650757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.657041549682617 pbc="T T T" +Al -1.69829500 -3.83996081 1.69829500 0.00534328 0.00097623 -0.00206830 +Au -1.99963295 -1.99963236 -0.14203355 0.01778873 0.02275168 -0.02043377 +Au -3.53862357 -3.53862309 3.53862357 -0.02313206 -0.02372791 0.02250206 +2 +Lattice="2.1832540035247803 -0.0 2.1832540035247803 2.1832540035247803 -0.0 -2.1832540035247803 0.0 3.202045202255249 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.9863128662109375 pbc="T T T" +Zn 2.18325329 1.60102236 0.00000000 0.00903181 0.00185844 0.00014307 +Au -0.00000062 -0.00000027 0.00000000 -0.00903181 -0.00185845 -0.00014307 +3 +Lattice="1.9826914072036743 0.0 1.9826914072036743 1.9826914072036743 0.0 -1.9826914072036743 -1.9826914072036743 6.564187526702881 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.56297492980957 pbc="T T T" +Ta 1.98269093 2.16521382 0.00000000 0.00302188 -0.26637962 -0.00710106 +Ta -0.00000056 4.39898109 0.00000000 -0.00180730 0.27203786 0.00005761 +Au 1.98269093 0.00000371 1.98269141 -0.00121456 -0.00565822 0.00704344 +3 +Lattice="-2.1182496547698975 -0.0 -2.1182496547698975 2.1182496547698975 -2.1182496547698975 -0.0 -4.503851890563965 -4.503851890563965 4.503851890563965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.328701972961426 pbc="T T T" +K -2.29648614 -4.41473484 2.29648614 0.00166313 -0.00342759 -0.00098048 +Au -2.14355445 -2.14355350 0.02530472 0.00434633 0.00626379 -0.00366752 +Au -0.06381540 -0.06381450 0.06381540 -0.00600946 -0.00283623 0.00464794 +3 +Lattice="-2.0313289165496826 0.0 -2.0313289165496826 2.0313289165496826 -2.0313289165496826 0.0 -4.309529781341553 -4.309529781341553 4.309529781341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.383989334106445 pbc="T T T" +Na -2.19590998 -4.22723866 2.19590998 -0.00312169 -0.00500158 0.00279077 +Au -2.11853194 -2.11853147 0.08720299 -0.01545964 -0.01421953 0.01620157 +Au -4.30461740 -6.33594561 2.27328825 0.01858133 0.01922110 -0.01899235 +2 +Lattice="2.497056245803833 -0.0 2.497056245803833 2.497056245803833 -0.0 -2.497056245803833 0.0 3.5313820838928223 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.307948112487793 pbc="T T T" +Dy 2.49705553 1.76569104 0.00000000 0.00494954 0.00475739 -0.00857284 +Au -0.00000071 0.00000000 0.00000000 -0.00494955 -0.00475740 0.00857285 +3 +Lattice="2.014261484146118 0.0 2.014261484146118 2.014261484146118 -0.0 -2.014261484146118 -2.014261484146118 6.20466423034668 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.16752815246582 pbc="T T T" +Ag 0.00000000 4.13644218 0.00000000 -0.00070147 -0.00045127 0.00149542 +Au 2.01426148 6.19076729 0.00000000 0.00137543 0.03605425 -0.00047011 +Au 2.01426148 2.08211708 0.00000000 -0.00067397 -0.03560299 -0.00102531 +3 +Lattice="2.3471271991729736 -0.0 2.3471271991729736 2.3471271991729736 0.0 -2.3471271991729736 -2.3471271991729736 6.6225199699401855 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.294692516326904 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00376350 0.00491564 0.00076342 +Br 2.34712720 1.73513341 0.00000000 -0.00133291 -0.10532922 -0.00168801 +Br 0.00000000 4.88738680 0.00000000 0.00509641 0.10041356 0.00092459 +2 +Lattice="2.988260269165039 -9.390000172970758e-07 2.9882607460021973 2.9882607460021973 -2.988260269165039 -9.390000172970758e-07 3.984389305114746 0.9961293339729309 -0.9961279034614563" Properties=species:S:1:pos:R:3:forces:R:3 energy=12.008400917053223 pbc="T T T" +Ce 0.00000000 0.00000000 0.00000000 -0.00490019 0.01026619 0.00306279 +Au 4.98045540 -0.99606597 0.99606597 0.00490017 -0.01026619 -0.00306279 +3 +Lattice="-2.4434640407562256 -0.0 -2.4434640407562256 0.0 -3.455535650253296 -0.0 -1.7529958486557007 1.727767825126648 4.196459770202637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.503650665283203 pbc="T T T" +Ga -1.98315191 0.00000000 1.98315191 0.00349071 0.00172302 0.00200050 +Au -2.23017216 -1.72776783 -0.21329176 -0.02598641 0.00169782 0.02393929 +Au 0.01686428 0.00000000 -0.01686428 0.02249569 -0.00342084 -0.02593981 +3 +Lattice="-1.8986904621124268 -0.0 -1.8986904621124268 1.8986904621124268 -1.8986904621124268 0.0 -3.566911220550537 -3.566911220550537 3.566911220550537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.543108940124512 pbc="T T T" +Ni -3.49627423 -3.49627423 3.49627423 -0.04603678 -0.04959436 0.04535131 +Ni -1.81568122 -3.71437168 1.81568122 0.04437904 0.04609458 -0.04534492 +Au -1.82186735 -1.82186735 -0.07682313 0.00165772 0.00349981 -0.00000644 +2 +Lattice="2.4589433670043945 -0.0 2.4589433670043945 2.4589433670043945 0.0 -2.4589433670043945 0.0 3.477473735809326 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.418482780456543 pbc="T T T" +Lu 2.45894289 1.73873687 0.00000000 0.00246258 0.00718173 -0.01831504 +Au -0.00000070 0.00000000 0.00000000 -0.00246261 -0.00718172 0.01831504 +3 +Lattice="1.9889037609100342 -0.0 1.9889037609100342 1.9889037609100342 -0.0 -1.9889037609100342 -1.9889037609100342 5.7294440269470215 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.432022094726562 pbc="T T T" +Cu 0.00000000 3.81962872 0.00000000 0.00098424 -0.00128742 0.00050455 +Au 1.98890376 5.60063314 0.00000000 -0.00022701 0.05999156 0.00007896 +Au 1.98890376 2.03862453 0.00000000 -0.00075723 -0.05870413 -0.00058351 +3 +Lattice="-1.9423596858978271 0.0 -1.9423596858978271 1.9423596858978271 -1.9423596858978271 0.0 -3.9719152450561523 -3.9719152450561523 3.9719152450561523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.421403884887695 pbc="T T T" +Tc -3.89284825 -5.83520746 1.95048916 0.10690660 0.11382644 -0.11269500 +Tc -2.07955766 -4.02191687 2.07955813 -0.10455984 -0.10806637 0.10106572 +Au -1.97142518 -1.97142470 0.02906610 -0.00234674 -0.00576007 0.01162928 +3 +Lattice="-2.6490559577941895 -0.0 -2.6490559577941895 -0.0 -3.7461965084075928 0.0 -1.9263986349105835 1.8730982542037964 4.5754547119140625" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.3690080642700195 pbc="T T T" +Ce -2.16728497 0.00000000 2.16728497 -0.00531923 0.00507811 0.00794524 +Au -2.39481592 -1.87309825 -0.25424004 0.11492595 -0.00219401 -0.11293404 +Au -0.01335526 0.00000000 0.01335526 -0.10960668 -0.00288409 0.10498878 +3 +Lattice="-2.5098929405212402 0.0 -2.5098929405212402 0.0 -3.5495214462280273 -0.0 -1.6714508533477783 1.7747607231140137 4.181344032287598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.502030372619629 pbc="T T T" +Ge -1.95093238 0.00000000 1.95093238 0.01304523 0.00321846 -0.00541890 +Au -2.22735691 -1.77476072 -0.28253603 0.01346609 0.00219913 -0.01689308 +Au -0.00305700 0.00000000 0.00305700 -0.02651132 -0.00541758 0.02231197 +3 +Lattice="-1.9848766326904297 -0.0 -1.9848766326904297 1.9848766326904297 -1.9848766326904297 0.0 -4.033339977264404 -4.033339977264404 4.033339977264404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.070072174072266 pbc="T T T" +Re -2.02726746 -4.01214361 2.02726746 0.00266945 -0.00045412 -0.01355323 +Au -2.03772879 -2.03772831 0.05285219 0.27721578 0.27842599 -0.26703790 +Au -2.01680613 -5.98655891 4.00168276 -0.27988523 -0.27797192 0.28059125 +3 +Lattice="-1.973357915878296 -0.0 -1.973357915878296 0.0 -3.7851879596710205 -0.0 -1.9949517250061035 1.8925939798355103 3.9683096408843994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.15315055847168 pbc="T T T" +Os -3.88739896 -1.89259458 1.91404164 -0.06306852 -0.00904618 0.03875365 +Os -2.06866407 -0.00000056 2.06866455 0.05151674 0.00115187 -0.04620346 +Au -1.98055565 -1.89259458 0.00719822 0.01155192 0.00789433 0.00744985 +3 +Lattice="-2.476595163345337 0.0 -2.476595163345337 2.476595163345337 -2.476595163345337 -0.0 -3.6679341793060303 -3.6679341793060303 3.6679341793060303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.959429740905762 pbc="T T T" +In -0.09303236 -0.09303236 0.09303236 0.05438319 0.05753622 -0.05667237 +In -1.52672529 -4.00332069 1.52672529 -0.04949047 -0.05262110 0.05621520 +Au -2.04817653 -2.04817653 -0.42841870 -0.00489272 -0.00491512 0.00045718 +3 +Lattice="-3.1272501945495605 -0.0 -3.1272501945495605 3.1272501945495605 -3.1272501945495605 0.0 -4.0568342208862305 -4.0568342208862305 4.0568342208862305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.00663948059082 pbc="T T T" +Sr -0.36690697 -0.36690697 0.36690697 0.78254217 0.80212146 -0.78907406 +Sr -1.29523087 -4.42248106 1.29523087 -0.78315371 -0.80466092 0.79085040 +Au -2.39469409 -2.39469409 -0.73255622 0.00061147 0.00253946 -0.00177625 +2 +Lattice="2.9359166622161865 -0.0 2.9359166622161865 2.9359166622161865 -2.9359166622161865 0.0 3.9255332946777344 0.9896167516708374 -0.9896167516708374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.151731014251709 pbc="T T T" +Au 4.89868212 -0.97314900 0.97314900 -0.00141841 -0.00621166 -0.00206375 +I -0.00000117 0.00000090 -0.00000090 0.00141840 0.00621165 0.00206374 +2 +Lattice="2.9249279499053955 -9.190000014314137e-07 2.9249284267425537 2.9249284267425537 -2.9249279499053955 -9.190000014314137e-07 3.899874687194824 0.9749472141265869 -0.9749458432197571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.5377678871154785 pbc="T T T" +Er 0.00000000 0.00000000 0.00000000 0.00010535 -0.00580907 0.00072020 +Au 4.87486553 -0.97499079 0.97499079 -0.00010534 0.00580907 -0.00072022 +3 +Lattice="-2.0122079849243164 0.0 -2.0122079849243164 2.0122079849243164 -2.0122079849243164 0.0 -3.97499680519104 -3.97499680519104 3.97499680519104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.40751838684082 pbc="T T T" +Pd -1.97926259 -3.99146986 1.97926259 -0.00062608 -0.00237716 -0.00125318 +Au -2.01711488 -2.01711416 0.00490696 0.00363759 0.00446266 -0.00174518 +Au -3.95361805 -3.95361757 3.95361805 -0.00301152 -0.00208550 0.00299837 +3 +Lattice="2.5338783264160156 -0.0 2.5338783264160156 2.5338783264160156 -0.0 -2.5338783264160156 -2.5338783264160156 4.86530876159668 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.919753074645996 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 0.00452867 -0.00287386 -0.00345250 +Au 2.53387833 1.76892281 0.00000000 0.00205814 -0.00481630 0.00217000 +Au 0.00000000 3.09638619 0.00000000 -0.00658682 0.00769018 0.00128250 +3 +Lattice="-2.475543260574341 -0.0 -2.475543260574341 2.475543260574341 -2.475543260574341 -0.0 -3.027141809463501 -3.027141809463501 3.027141809463501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.224915504455566 pbc="T T T" +Ge -2.51392889 -0.03838627 -2.43715596 0.04705121 0.05238062 -0.04973295 +Ge -1.15452683 -3.63007069 1.15452862 -0.04703169 -0.04889800 0.05170441 +Au -1.83422780 -1.83422852 -0.64131373 -0.00001949 -0.00348262 -0.00197148 +3 +Lattice="-2.0152928829193115 -0.0 -2.0152928829193115 2.0152928829193115 -2.0152928829193115 0.0 -3.7300994396209717 -3.7300994396209717 3.7300994396209717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.387628078460693 pbc="T T T" +Zn -1.69054818 -5.72113276 3.70584059 -0.01271285 -0.01424449 0.01319414 +Zn -1.83922875 -3.85452056 1.83922815 0.02124297 0.02020837 -0.02176106 +Au -1.91513169 -1.91513050 -0.10016185 -0.00853013 -0.00596390 0.00856692 +3 +Lattice="2.1464312076568604 0.0 2.1464312076568604 2.1464312076568604 -0.0 -2.1464312076568604 -2.1464312076568604 5.662863731384277 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.718256950378418 pbc="T T T" +Ga 2.14643049 1.81398773 0.00000000 0.00032628 0.03888395 -0.00257152 +Ga -0.00000061 3.84887600 0.00000000 0.00151048 -0.03916693 0.00209681 +Au -0.00000061 0.00000000 0.00000000 -0.00183677 0.00028295 0.00047471 +3 +Lattice="2.6117241382598877 -0.0 2.6117241382598877 2.6117241382598877 0.0 -2.6117241382598877 -2.6117241382598877 4.577836990356445 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.178826332092285 pbc="T T T" +Pm 0.00000000 3.05189204 0.00000000 -0.00136692 -0.00107424 -0.00521818 +Au 2.61172414 4.60075378 0.00000000 -0.00067894 0.08034731 0.00140093 +Au 2.61172414 1.50303042 0.00000000 0.00204584 -0.07927308 0.00381726 +2 +Lattice="2.104649066925049 0.0 2.104649066925049 2.104649066925049 -2.104649066925049 -0.0 4.243325710296631 2.138676643371582 -2.138676643371582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.461237907409668 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 -0.00157077 -0.00295478 0.00327330 +Au 4.22631168 0.01701385 -0.01701385 0.00157072 0.00295478 -0.00327330 +3 +Lattice="-2.0334272384643555 -0.0 -2.0334272384643555 0.0 -2.8757007122039795 -0.0 -2.431563377380371 1.4378503561019897 4.464990615844727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.139459609985352 pbc="T T T" +Au -2.30848598 -1.43785036 0.27505955 -0.04657137 -0.00310623 0.04970583 +Au -4.32264376 -1.43785036 2.28921747 0.03246874 0.00152397 -0.03426448 +N -2.29885125 0.00000000 2.29885221 0.01410267 0.00158221 -0.01544152 +3 +Lattice="-3.3165042400360107 0.0 -3.3165042400360107 3.3165042400360107 -3.3165042400360107 0.0 -1.8617136478424072 -1.8617136478424072 1.8617136478424072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.615083694458008 pbc="T T T" +Dy -0.13564181 -3.45214510 0.13564181 0.00042349 0.00503207 0.00067078 +Au -1.41578841 -1.41578746 -1.90071583 0.00041048 -0.00639592 0.00145051 +Au -0.31028572 -0.31028479 0.31028572 -0.00083397 0.00136385 -0.00212128 +2 +Lattice="2.032745838165283 -0.0 2.032745838165283 2.032745838165283 -2.032745838165283 0.0 3.8604321479797363 1.8276863098144531 -1.8276863098144531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.847298622131348 pbc="T T T" +Zn 0.00000000 0.00000000 0.00000000 0.00586038 0.00417992 -0.00606692 +Au 3.96296191 -0.10252974 0.10252974 -0.00586038 -0.00417992 0.00606692 +2 +Lattice="2.037808418273926 -0.0 2.037808418273926 2.037808418273926 0.0 -2.037808418273926 0.0 4.532577037811279 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.664632797241211 pbc="T T T" +Na 2.03780770 2.26628900 0.00000000 0.00089928 -0.00062282 0.00120606 +Au -0.00000058 0.00000037 0.00000000 -0.00089926 0.00062282 -0.00120604 +2 +Lattice="2.9423086643218994 -9.249999948224286e-07 2.9423091411590576 2.9423091411590576 -2.9423086643218994 -9.249999948224286e-07 3.9230947494506836 0.9807865023612976 -0.9807851314544678" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.338191986083984 pbc="T T T" +Gd 0.00000000 0.00000000 0.00000000 -0.00434788 0.00642042 -0.00227225 +Au 4.90385628 -0.98076159 0.98076159 0.00434789 -0.00642039 0.00227226 +3 +Lattice="-2.7936863899230957 -0.0 -2.7936863899230957 2.7936863899230957 -2.7936863899230957 0.0 -3.741198778152466 -3.741198778152466 3.741198778152466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.312435150146484 pbc="T T T" +Ho -0.23772411 -0.23772411 0.23772411 0.07617237 0.08036884 -0.07926702 +Ho -1.32518005 -4.11886644 1.32518005 -0.07783997 -0.07120121 0.07007749 +Au -2.17829537 -2.17829537 -0.61539114 0.00166762 -0.00916761 0.00918959 +2 +Lattice="1.900356650352478 0.0 1.900356650352478 1.900356650352478 -0.0 -1.900356650352478 0.0 4.100276947021484 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.70414924621582 pbc="T T T" +V 1.90035617 2.05013824 0.00000000 0.00513258 0.00284738 -0.00249166 +Au 1.90035617 4.10027647 1.90035665 -0.00513256 -0.00284738 0.00249165 +3 +Lattice="2.4915108680725098 -0.0 2.4915108680725098 2.4915108680725098 0.0 -2.4915108680725098 -2.4915108680725098 4.328884601593018 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.3626708984375 pbc="T T T" +Hf 0.00000000 2.88592243 0.00000000 -0.00181419 -0.00391882 0.00510639 +Au 0.00000000 0.01017716 0.00000000 0.00089167 -0.00182747 -0.00353902 +Au 2.49151087 1.43278325 0.00000000 0.00092251 0.00574628 -0.00156736 +2 +Lattice="2.500903606414795 0.0 2.500903606414795 2.500903606414795 -0.0 -2.500903606414795 0.0 3.5368144512176514 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.372522354125977 pbc="T T T" +Tb 2.50090289 1.76840723 0.00000000 -0.00604028 0.00230099 0.00269754 +Au -0.00000071 0.00000000 0.00000000 0.00604031 -0.00230098 -0.00269753 +3 +Lattice="-2.7118568420410156 0.0 -2.7118568420410156 -0.0 -3.835144519805908 0.0 -3.5781033039093018 1.917572259902954 6.2899603843688965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.868937492370605 pbc="T T T" +Sr -0.38889739 0.00000000 0.38889739 -0.00573822 -0.00235408 0.01348194 +Sr -2.90045691 0.00000000 2.90045691 0.01375283 0.00023425 -0.01620096 +Au -3.00060558 -1.91757226 0.28874871 -0.00801462 0.00211982 0.00271900 +3 +Lattice="2.2144527435302734 -0.0 2.2144527435302734 2.2144527435302734 0.0 -2.2144527435302734 -2.2144527435302734 5.386819362640381 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.892702102661133 pbc="T T T" +P 2.21445227 3.05698347 0.00000000 -0.00589682 -0.21147731 0.00233148 +P -0.00000063 2.32983589 0.00000000 -0.00061623 0.19472006 -0.00327589 +Au -0.00000063 0.00000000 0.00000000 0.00651298 0.01675727 0.00094441 +3 +Lattice="-3.1052613258361816 -0.0 -3.1052613258361816 3.1052613258361816 -3.1052613258361816 -0.0 -3.7547528743743896 -3.7547528743743896 3.7547528743743896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.046341896057129 pbc="T T T" +Au -1.66087914 -1.66087914 -1.44438124 -0.00727454 -0.00108879 0.00336478 +Au -0.62579191 -0.62579191 0.62579280 -0.00080798 -0.00143341 0.00167673 +Xe -1.46808124 -4.57334232 1.46808219 0.00808252 0.00252220 -0.00504151 +3 +Lattice="2.616124153137207 -0.0 2.616124153137207 2.616124153137207 0.0 -2.616124153137207 -2.616124153137207 4.306781768798828 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.064705848693848 pbc="T T T" +Sb 0.00000000 2.87118697 0.00000000 0.00692325 0.00319780 0.00085231 +Au 0.00000000 0.01555053 0.00000000 -0.00140691 0.05706909 0.00003673 +Au 2.61612415 1.42004192 0.00000000 -0.00551636 -0.06026690 -0.00088904 +3 +Lattice="-1.960860013961792 -0.0 -1.960860013961792 0.0 -3.672041416168213 -0.0 -2.091325044631958 1.8360207080841064 4.05218505859375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.180816650390625 pbc="T T T" +Fe -2.04783726 0.00000000 2.04783726 0.00669973 -0.00210327 -0.00504245 +Au -2.05766702 -1.83602071 0.09680700 0.08310387 -0.00130599 -0.08259951 +Au -3.99886751 -1.83602071 2.03800750 -0.08980367 0.00340926 0.08764189 +3 +Lattice="-1.9952518939971924 0.0 -1.9952518939971924 -0.0 -4.328930377960205 0.0 -2.5280163288116455 2.1644651889801025 4.523268222808838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.979290008544922 pbc="T T T" +As -0.29470560 0.00000000 0.29470560 0.04254118 0.00861852 -0.03809765 +As -2.05572200 0.00000000 2.05572200 -0.03625819 0.00721927 0.03975588 +Au -2.17283988 -2.16446519 0.17758782 -0.00628301 -0.01583779 -0.00165821 +2 +Lattice="2.450853109359741 0.0 2.450853109359741 2.450853109359741 -2.450853109359741 -0.0 3.7784321308135986 1.3275790214538574 -1.3275790214538574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.323217868804932 pbc="T T T" +Au 4.34006834 -0.56163597 0.56163597 -0.00006117 -0.00541945 0.00617799 +Cl -0.00000064 0.00000109 -0.00000109 0.00006116 0.00541944 -0.00617800 +2 +Lattice="2.495372772216797 0.0 2.495372772216797 2.495372772216797 0.0 -2.495372772216797 0.0 3.528989553451538 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.198963165283203 pbc="T T T" +Tl 0.00000000 0.00000000 0.00000000 0.00088004 -0.00123375 0.00316764 +Au 2.49537277 1.76449478 0.00000000 -0.00088004 0.00123375 -0.00316763 +3 +Lattice="-2.6821486949920654 -0.0 -2.6821486949920654 -0.0 -3.793102741241455 0.0 -2.403285503387451 1.8965513706207275 5.0854339599609375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.443978309631348 pbc="T T T" +Ba -2.49623966 0.00000000 2.49623966 -0.00428683 0.00069465 0.00059602 +Au -2.38290262 -1.89655137 -0.29924604 -0.10750648 -0.00068097 0.10803448 +Au -0.20629108 0.00000000 0.20629108 0.11179332 -0.00001369 -0.10863049 +2 +Lattice="1.979914903640747 -0.0 1.979914903640747 1.979914903640747 -1.979914903640747 0.0 4.021489143371582 2.041574239730835 -2.041574239730835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.699676513671875 pbc="T T T" +Pt 0.00000000 0.00000000 0.00000000 0.00397028 0.00459656 -0.00662053 +Au 3.99065948 0.03082973 -0.03082973 -0.00397030 -0.00459658 0.00662052 +3 +Lattice="1.8808597326278687 -0.0 1.8808597326278687 1.8808597326278687 -0.0 -1.8808597326278687 -1.8808597326278687 4.086498260498047 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.426960945129395 pbc="T T T" +H 1.88085926 1.05061209 0.00000000 -0.00064203 -0.54384726 0.00162745 +H -0.00000053 3.03588629 0.00000000 -0.00058276 0.53703231 -0.01440012 +Au -0.00000053 0.00000000 0.00000000 0.00122476 0.00681490 0.01277265 +3 +Lattice="-2.42110276222229 -0.0 -2.42110276222229 2.42110276222229 -2.42110276222229 0.0 -2.692706346511841 -2.692706346511841 2.692706346511841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.188942909240723 pbc="T T T" +P -2.63184834 -2.63184834 2.63184834 0.06385760 0.07206342 -0.07197572 +P -1.04896224 -3.47006512 1.04896224 -0.07239155 -0.07276931 0.08040871 +Au -1.70460355 -1.70460355 -0.71649933 0.00853396 0.00070593 -0.00843301 +3 +Lattice="-1.9175657033920288 -0.0 -1.9175657033920288 1.9175657033920288 -1.9175657033920288 -0.0 -5.896989345550537 -5.896989345550537 5.896989345550537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.490177631378174 pbc="T T T" +Au -2.60485196 -2.60485172 0.68728685 0.01025140 0.00546456 -0.00825396 +Ne -5.74069357 -5.74069357 5.74069405 -0.01130635 -0.00915119 0.01036661 +Ne -3.44843411 -5.36599970 3.44843459 0.00105494 0.00368663 -0.00211266 +3 +Lattice="-2.5862514972686768 0.0 -2.5862514972686768 0.0 -3.6575145721435547 -0.0 -1.8974043130874634 1.8287572860717773 4.48365592956543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.368906021118164 pbc="T T T" +Er -2.12701988 0.00000000 2.12701988 -0.00422539 -0.00390344 0.00820220 +Au -2.34929514 -1.82875729 -0.23695643 0.08414875 0.00406274 -0.09006894 +Au -4.49099588 -1.82875729 1.90474451 -0.07992336 -0.00015931 0.08186676 +2 +Lattice="2.0349204540252686 -0.0 2.0349204540252686 2.0349204540252686 0.0 -2.0349204540252686 -0.0 4.094695091247559 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.283369064331055 pbc="T T T" +Ta 2.03491974 2.04734802 0.00000000 0.00623912 -0.00063972 -0.00409318 +Au -0.00000058 0.00000058 0.00000000 -0.00623912 0.00063973 0.00409318 +3 +Lattice="-2.667238473892212 0.0 -2.667238473892212 -0.0 -3.7720446586608887 -0.0 -2.8614017963409424 1.8860223293304443 5.528640270233154" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.034106254577637 pbc="T T T" +Rb -2.79667997 0.00000000 2.79667997 0.00266538 -0.00173105 -0.00691569 +Au -2.16060615 -1.88602233 -0.50663227 -0.17042890 -0.00102942 0.17230953 +Au -0.57135212 0.00000000 0.57135212 0.16776349 0.00276050 -0.16539383 +3 +Lattice="-2.3082361221313477 0.0 -2.3082361221313477 -0.0 -3.264343023300171 0.0 -2.9214107990264893 1.6321715116500854 5.229646682739258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.453771591186523 pbc="T T T" +Zr -0.05651641 0.00000000 0.05651641 0.15913405 0.00295912 -0.15456638 +Zr -2.66050339 0.00000000 2.66050339 -0.15655828 -0.00324494 0.15017706 +Au -2.51262808 -1.63217151 0.20439188 -0.00257577 0.00028582 0.00438933 +3 +Lattice="2.022745370864868 0.0 2.022745370864868 2.022745370864868 -0.0 -2.022745370864868 -2.022745370864868 5.889378547668457 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.49406623840332 pbc="T T T" +Pd 0.00000000 3.92625308 0.00000000 -0.00212333 -0.00567869 0.00090889 +Au 2.02274537 5.85057402 0.00000000 0.00153476 0.01049519 0.00055470 +Au 2.02274537 2.00193214 0.00000000 0.00058858 -0.00481651 -0.00146359 +3 +Lattice="1.787947416305542 0.0 1.787947416305542 1.787947416305542 -0.0 -1.787947416305542 -1.787947416305542 4.711610317230225 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.64221954345703 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.01268031 -0.00179578 0.00018263 +C 1.78794742 2.55132723 0.00000000 0.00891168 1.84622121 0.01831929 +C 0.00000000 2.16028333 0.00000000 0.00376859 -1.84442532 -0.01850194 +3 +Lattice="-1.9495874643325806 -0.0 -1.9495874643325806 0.0 -4.001199722290039 -0.0 -2.0876598358154297 2.0005998611450195 4.037247180938721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.439632415771484 pbc="T T T" +Ir -2.04163551 0.00000000 2.04163551 -0.00282846 -0.02058509 -0.00650422 +Au -2.01748729 -2.00059986 0.06789994 0.22253951 0.01050103 -0.21466005 +Au -4.01537132 -2.00059986 2.06578374 -0.21971111 0.01008406 0.22116417 +3 +Lattice="2.8361315727233887 -0.0 2.8361315727233887 2.8361315727233887 -0.0 -2.8361315727233887 -2.8361315727233887 7.756011009216309 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.171382904052734 pbc="T T T" +K 2.83613086 1.85691845 0.00000000 0.00110269 -0.16930965 -0.00148007 +K -0.00000080 5.89909220 0.00000000 -0.00032892 0.17295405 0.00243926 +Au -0.00000080 0.00000000 0.00000000 -0.00077375 -0.00364444 -0.00095918 +3 +Lattice="-2.582982063293457 0.0 -2.582982063293457 0.0 -3.652921438217163 -0.0 -1.8900682926177979 1.8264607191085815 4.473050117492676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.192337036132812 pbc="T T T" +Tm -2.12104011 0.00000000 2.12104011 -0.00451661 0.00804674 -0.00211114 +Au -2.34591198 -1.82646072 -0.23706993 -0.04463580 0.00038921 0.04880479 +Au -4.47915030 -1.82646072 1.89616811 0.04915239 -0.00843598 -0.04669366 +3 +Lattice="-1.9312999248504639 -0.0 -1.9312999248504639 -0.0 -3.348226547241211 0.0 -1.9427118301391602 1.6741132736206055 3.874011754989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.899983406066895 pbc="T T T" +Ni -3.80049801 -1.67411506 1.86919892 -0.01796669 -0.00315260 0.01909207 +Ni -2.01242065 -0.00000184 2.01242137 0.02368457 0.00383667 -0.02525380 +Au -1.93510342 -1.67411506 0.00380431 -0.00571789 -0.00068405 0.00616170 +2 +Lattice="2.3498756885528564 0.0 2.3498756885528564 2.3498756885528564 0.0 -2.3498756885528564 0.0 3.323225975036621 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.534540057182312 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.01878065 -0.00940251 0.00740925 +Ne 2.34987569 1.66161299 0.00000000 -0.01878061 0.00940254 -0.00740927 +2 +Lattice="2.0124638080596924 0.0 2.0124638080596924 2.0124638080596924 -0.0 -2.0124638080596924 0.0 3.9973816871643066 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.76512336730957 pbc="T T T" +Ti 2.01246333 1.99869108 0.00000000 0.00327372 0.00115988 0.00117467 +Au -0.00000057 0.00000030 0.00000000 -0.00327373 -0.00115988 -0.00117467 +3 +Lattice="-3.3310587406158447 0.0 -3.3310587406158447 3.3310587406158447 -3.3310587406158447 -0.0 -2.20354962348938 -2.20354962348938 2.20354962348938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.553728103637695 pbc="T T T" +Sr -0.35867950 -3.68973732 0.35867950 -0.00415226 0.00316213 0.00302250 +Au -1.47761059 -1.47760963 -1.85344827 -0.00121374 -0.00284892 0.00053112 +Au -0.36725771 -0.36725676 0.36725771 0.00536600 -0.00031322 -0.00355362 +3 +Lattice="-1.912339210510254 0.0 -1.912339210510254 -0.0 -4.639710426330566 0.0 -4.37067985534668 2.319855213165283 6.283019065856934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.623965263366699 pbc="T T T" +Au -1.84476972 -2.31985545 -0.06756811 -0.03664184 0.00037573 0.03749113 +Au -0.88701493 -0.00000029 0.88701636 0.07033987 -0.00012534 -0.07022811 +Ne -3.55123210 -0.00000029 3.55123353 -0.03369803 -0.00025038 0.03273699 +3 +Lattice="-2.118492364883423 0.0 -2.118492364883423 -0.0 -4.005672454833984 0.0 -2.068026304244995 2.002836227416992 4.186518669128418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.489116668701172 pbc="T T T" +Cd -2.08484721 -0.00000101 2.08484936 0.00195333 0.00648724 -0.00405083 +Au -2.10284090 -2.00283718 -0.01564952 0.01871834 -0.00250910 -0.01736522 +Au -4.18534613 -2.00283718 2.06685567 -0.02067166 -0.00397814 0.02141608 +3 +Lattice="-2.989539384841919 0.0 -2.989539384841919 2.989539384841919 -2.989539384841919 0.0 -3.2981059551239014 -3.2981059551239014 3.2981059551239014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.159100532531738 pbc="T T T" +Au -2.09588170 -2.09588170 -0.89365673 -0.00261759 0.00219324 -0.00580190 +I -0.19359984 -0.19359984 0.19360068 -0.05562490 -0.05537017 0.05840589 +I -1.00862432 -3.99816370 1.00862515 0.05824251 0.05317691 -0.05260397 +3 +Lattice="-2.5608339309692383 0.0 -2.5608339309692383 0.0 -3.6215620040893555 -0.0 -3.2886085510253906 1.8107810020446777 5.849442481994629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.703707695007324 pbc="T T T" +Ca -0.31602871 0.00000000 0.31602871 0.01095226 0.00012376 -0.01106264 +Ca -2.72998881 0.00000000 2.72998881 -0.01385292 -0.00270608 0.01414821 +Au -2.80342579 -1.81078100 0.24259184 0.00290067 0.00258236 -0.00308553 +2 +Lattice="2.9207234382629395 -9.180000120068144e-07 2.9207239151000977 2.9207239151000977 -2.9207234382629395 -9.180000120068144e-07 3.894315242767334 0.9735922813415527 -0.9735909104347229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.429384231567383 pbc="T T T" +Tm 0.00000000 0.00000000 0.00000000 0.00669487 0.00260926 0.00187739 +Au 4.86788130 -0.97356611 0.97356611 -0.00669487 -0.00260931 -0.00187746 +2 +Lattice="2.935004949569702 -9.220000265486306e-07 2.9350054264068604 2.9350054264068604 -2.935004949569702 -9.220000265486306e-07 3.9133434295654297 0.978338897228241 -0.9783375263214111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.897115707397461 pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 -0.00015988 -0.00010460 0.00064894 +Au 4.89167690 -0.97833353 0.97833353 0.00015988 0.00010461 -0.00064895 +2 +Lattice="2.841756582260132 -0.0 2.841756582260132 2.841756582260132 0.0 -2.841756582260132 0.0 4.018850803375244 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.070969104766846 pbc="T T T" +Rb 2.84175587 2.00942540 0.00000000 0.00116958 0.00166325 -0.00282310 +Au -0.00000080 0.00000000 0.00000000 -0.00116958 -0.00166325 0.00282309 +2 +Lattice="1.9581234455108643 0.0 1.9581234455108643 1.9581234455108643 -1.9581234455108643 -0.0 3.9215176105499268 1.963394284248352 -1.963394284248352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.49471378326416 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 -0.00095485 -0.00713672 -0.00410722 +Au 3.91888237 0.00263543 -0.00263543 0.00095487 0.00713682 0.00410721 +2 +Lattice="2.628385305404663 0.0 2.628385305404663 2.628385305404663 -0.0 -2.628385305404663 0.0 3.7170958518981934 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.681503295898438 pbc="T T T" +La 2.62838459 1.85854793 0.00000000 -0.00520766 0.01575804 0.00214145 +Au -0.00000074 0.00000000 0.00000000 0.00520765 -0.01575805 -0.00214143 +2 +Lattice="2.247055768966675 0.0 2.247055768966675 2.247055768966675 -2.247055768966675 -0.0 3.9218034744262695 1.6747478246688843 -1.6747478246688843" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.411777973175049 pbc="T T T" +Mg 4.49411011 -2.24705505 2.24705505 0.00110504 0.00206190 -0.00314475 +Au 4.20795631 -0.28615332 0.28615332 -0.00110506 -0.00206186 0.00314476 +3 +Lattice="-1.9118599891662598 -0.0 -1.9118599891662598 0.0 -4.036556720733643 -0.0 -2.1309597492218018 2.0182783603668213 4.042819976806641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.798612594604492 pbc="T T T" +Os -2.05792594 0.00000000 2.05792594 0.00142214 -0.01186725 -0.01537723 +Au -2.00955939 -2.01827836 0.09769931 0.08321945 0.00471510 -0.07351878 +Au -4.01815271 -2.01827836 2.10629249 -0.08464161 0.00715214 0.08889604 +3 +Lattice="-2.6407852172851562 0.0 -2.6407852172851562 2.6407852172851562 -2.6407852172851562 0.0 -2.782430648803711 -2.782430648803711 2.782430648803711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.236199378967285 pbc="T T T" +Au -1.81697452 -1.81697452 -0.82380998 0.16173699 0.16059241 -0.15877721 +Au -0.13240629 -5.41397715 2.77319241 -0.16086708 -0.15624869 0.15770227 +Se -0.97469044 -3.61547565 0.97469115 -0.00086989 -0.00434372 0.00107493 +2 +Lattice="2.198223352432251 -0.0 2.198223352432251 2.198223352432251 -0.0 -2.198223352432251 0.0 3.5033440589904785 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.407317161560059 pbc="T T T" +Ga 2.19822288 1.75167203 0.00000000 0.00136048 -0.00676852 0.00270756 +Au -0.00000062 0.00000000 0.00000000 -0.00136047 0.00676851 -0.00270756 +3 +Lattice="1.9562766551971436 -0.0 1.9562766551971436 1.9562766551971436 -0.0 -1.9562766551971436 -1.9562766551971436 6.061039924621582 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.7720308303833 pbc="T T T" +Li 0.00000000 4.04069376 0.00000000 -0.00028449 0.00459231 0.00079368 +Au 1.95627666 5.93572474 0.00000000 0.00156531 0.05089585 0.00037711 +Au 1.95627666 2.14566255 0.00000000 -0.00128082 -0.05548818 -0.00117080 +3 +Lattice="1.9387609958648682 -0.0 1.9387609958648682 1.9387609958648682 -0.0 -1.9387609958648682 -1.9387609958648682 6.312488555908203 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88333511352539 pbc="T T T" +Tc 0.00000000 4.20832539 0.00000000 -0.00227451 -0.00115533 0.00257303 +Au 1.93876100 6.23621178 0.00000000 0.00192328 -0.03118730 -0.00000715 +Au 1.93876100 2.18043876 0.00000000 0.00035128 0.03234266 -0.00256589 +2 +Lattice="2.1352901458740234 -0.0 2.1352901458740234 2.1352901458740234 -2.1352901458740234 0.0 4.171108245849609 2.035817861557007 -2.035817861557007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.426535129547119 pbc="T T T" +Hg 4.22084427 -0.04973648 0.04973648 0.00412316 0.00598791 -0.00268587 +Au -0.00000007 -0.00000037 0.00000037 -0.00412317 -0.00598788 0.00268587 +3 +Lattice="-2.4322423934936523 -0.0 -2.4322423934936523 0.0 -3.4397103786468506 -0.0 -1.920788049697876 1.7198551893234253 4.353030681610107" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.316246032714844 pbc="T T T" +Nb -4.34886694 -1.71985519 1.91662514 0.23242900 -0.00128907 -0.23067178 +Nb -2.09543490 0.00000000 2.09543562 -0.24321142 -0.00431017 0.24095021 +Au -2.26175690 -1.71985519 -0.17048483 0.01078245 0.00559924 -0.01027842 +3 +Lattice="-2.2190101146698 -0.0 -2.2190101146698 2.2190101146698 -2.2190101146698 -0.0 -2.8720016479492188 -2.8720016479492188 2.8720016479492188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.237066268920898 pbc="T T T" +Au -1.78620589 -1.78620589 -0.43280372 0.25309771 0.26824403 -0.25499493 +Au -2.78280163 -2.78280163 2.78280210 -0.26787311 -0.25700182 0.26924801 +O -1.17499864 -3.39400887 1.17499924 0.01477542 -0.01124220 -0.01425307 +2 +Lattice="2.8830671310424805 -9.060000252247846e-07 2.8830676078796387 2.8830676078796387 -2.8830671310424805 -9.060000252247846e-07 3.844092607498169 0.9610257744789124 -0.9610244035720825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.177800178527832 pbc="T T T" +Tl 4.80511284 -0.96102035 0.96102035 -0.00212132 0.00523805 -0.00258790 +Au -0.00000082 0.00000082 -0.00000082 0.00212131 -0.00523805 0.00258791 +3 +Lattice="-2.521636486053467 -0.0 -2.521636486053467 0.0 -3.566124200820923 -0.0 -1.835803747177124 1.7830621004104614 4.35744047164917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.992396354675293 pbc="T T T" +Au -2.29302526 -1.78306210 -0.22861011 -0.01285854 -0.00510404 0.00298503 +S -0.29016635 0.00000000 0.29016742 -0.52544850 0.00195131 0.52147412 +S -1.77424788 0.00000000 1.77424896 0.53830719 0.00315274 -0.52445918 +3 +Lattice="-2.0033798217773438 -0.0 -2.0033798217773438 2.0033798217773438 -2.0033798217773438 -0.0 -5.969814777374268 -5.969814777374268 5.969814777374268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.485311031341553 pbc="T T T" +Ar -3.31208372 -5.31546259 3.31208372 -0.00190156 -0.00317948 0.00248423 +Au -2.40005875 -2.40005803 0.39667910 0.01568110 0.01623186 -0.01628749 +Au -0.25767374 -2.26105261 -1.74570596 -0.01377955 -0.01305237 0.01380329 +3 +Lattice="-2.5630733966827393 -0.0 -2.5630733966827393 2.5630733966827393 -2.5630733966827393 -0.0 -3.31756591796875 -3.31756591796875 3.31756591796875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.296289443969727 pbc="T T T" +Nd -2.40678287 0.15628964 -2.71936250 -1.00733626 -1.00835550 1.01902151 +Nd -1.51364112 -4.07671547 1.51364291 1.00608087 1.00610304 -1.01187050 +Au -1.96021187 -1.96021295 -0.60285974 0.00125535 0.00225256 -0.00715106 +2 +Lattice="2.670382499694824 -0.0 2.670382499694824 2.670382499694824 -2.670382499694824 0.0 3.559751272201538 0.8893687129020691 -0.8893687129020691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.44686222076416 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 0.00023849 0.00739243 -0.00240181 +Au 4.45025826 -0.89050692 0.89050692 -0.00023848 -0.00739242 0.00240181 +3 +Lattice="2.0064330101013184 -0.0 2.0064330101013184 2.0064330101013184 -0.0 -2.0064330101013184 -2.0064330101013184 6.043221950531006 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.601241111755371 pbc="T T T" +Pt 0.00000000 4.02881432 0.00000000 -0.00037999 0.00036981 -0.00290351 +Au 2.00643301 6.01395464 0.00000000 0.00081396 0.03467741 0.00229236 +Au 2.00643301 2.04367399 0.00000000 -0.00043402 -0.03504725 0.00061116 +3 +Lattice="-1.8683825731277466 9.999999717180685e-10 -1.8683828115463257 1.2900000001536682e-07 -2.642292022705078 -1.2799999637991277e-07 -2.822512626647949 1.3211464881896973 4.690896034240723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.139408111572266 pbc="T T T" +Co -4.55808163 -1.32114601 2.68970203 -0.12292156 -0.00287816 0.12274981 +Co -2.63727903 0.00000055 2.63728285 0.12526366 0.00046384 -0.12372494 +Au -2.18642521 -1.32114589 0.31804577 -0.00234213 0.00241429 0.00097510 +3 +Lattice="-2.057080030441284 0.0 -2.057080030441284 0.0 -4.113481521606445 0.0 -1.942266821861267 2.0567407608032227 3.9993467330932617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48159408569336 pbc="T T T" +Ta -1.98053694 0.00000000 1.98053885 0.00233308 0.00125386 -0.00624536 +Au -2.02685666 -2.05674076 -0.03022145 0.04494705 0.00247017 -0.04279740 +Au -3.99129725 -2.05674076 1.93421912 -0.04728012 -0.00372402 0.04904273 +2 +Lattice="1.9816501140594482 -0.0 1.9816501140594482 1.9816501140594482 -0.0 -1.9816501140594482 0.0 4.050537109375 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.680057525634766 pbc="T T T" +Pt 1.98164952 2.02526855 0.00000000 0.00136157 -0.00045106 -0.00262211 +Au -0.00000056 0.00000000 0.00000000 -0.00136159 0.00045105 0.00262211 +3 +Lattice="2.6017701625823975 0.0 2.6017701625823975 2.6017701625823975 0.0 -2.6017701625823975 -2.6017701625823975 4.461883068084717 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.257497787475586 pbc="T T T" +Y 0.00000000 2.97458768 0.00000000 -0.00084998 0.00199933 -0.00039115 +Au 2.60177016 4.45979595 0.00000000 0.00192081 0.02331872 -0.00044033 +Au 2.60177016 1.48937917 0.00000000 -0.00107081 -0.02531808 0.00083148 +3 +Lattice="-2.308558225631714 0.0 -2.308558225631714 2.308558225631714 -2.308558225631714 0.0 -3.446835517883301 -3.446835517883301 3.446835517883301" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.385826110839844 pbc="T T T" +Au -1.91173255 -1.91173255 -0.39682484 0.09731522 0.09008576 -0.09654491 +Au -0.00673028 -0.00673028 0.00673126 -0.10969463 -0.09794624 0.10265282 +Cl -1.52837002 -3.83692837 1.52837098 0.01237943 0.00786050 -0.00610791 +3 +Lattice="-2.5914342403411865 0.0 -2.5914342403411865 -0.0 -3.664844274520874 0.0 -2.083143472671509 1.832422137260437 4.674577713012695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.426918029785156 pbc="T T T" +Au -2.12653971 -1.83242214 -0.46489394 -0.18380758 -0.00067592 0.18348359 +Au -0.29546306 0.00000000 0.29546377 0.18884499 -0.00255054 -0.18683982 +Br -2.25257301 0.00000000 2.25257373 -0.00503737 0.00322647 0.00335625 +2 +Lattice="1.917439341545105 -0.0 1.917439341545105 1.917439341545105 0.0 -1.917439341545105 -0.0 3.6612281799316406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.515035629272461 pbc="T T T" +Fe 1.91743886 1.83061469 0.00000000 0.00349990 0.00148867 -0.00099125 +Au 3.83487821 0.00000052 0.00000000 -0.00349994 -0.00148867 0.00099124 +3 +Lattice="-3.2677738666534424 -0.0 -3.2677738666534424 3.2677738666534424 -3.2677738666534424 -0.0 -2.9738757610321045 -2.9738757610321045 2.9738757610321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.024349212646484 pbc="T T T" +Cs -0.89332461 -4.16109753 0.89332461 -0.00327396 -0.00290738 0.00216262 +Au -1.58490229 -1.58490133 -1.68287146 0.00162735 0.00138586 0.00061629 +Au -0.49564502 -0.49564409 0.49564502 0.00164660 0.00152152 -0.00277891 +3 +Lattice="-2.6180336475372314 0.0 -2.6180336475372314 -0.0 -3.702460289001465 0.0 -1.678118348121643 1.8512301445007324 4.296152114868164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.129034042358398 pbc="T T T" +Sn -1.99142301 0.00000000 1.99142301 0.00859837 -0.00257664 0.00175479 +Au -2.29604530 -1.85123014 -0.32198831 0.00250832 0.00390969 -0.00740030 +Au -0.00868220 0.00000000 0.00868220 -0.01110670 -0.00133304 0.00564551 +3 +Lattice="2.3354873657226562 -0.0 2.3354873657226562 2.3354873657226562 -0.0 -2.3354873657226562 -2.3354873657226562 5.725365161895752 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.23262882232666 pbc="T T T" +Sc 2.33548665 1.70239174 0.00000000 0.00159619 0.34201774 0.00147627 +Sc -0.00000066 4.02297354 0.00000000 -0.00682159 -0.33572209 -0.00020275 +Au -0.00000066 0.00000000 0.00000000 0.00522540 -0.00629562 -0.00127351 +3 +Lattice="1.9397611618041992 0.0 1.9397611618041992 1.9397611618041992 0.0 -1.9397611618041992 -1.9397611618041992 5.821271896362305 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.433719635009766 pbc="T T T" +Ru 1.93976068 2.09415984 0.00000000 -0.00079318 0.16069190 -0.00593263 +Ru -0.00000055 3.72711229 0.00000000 0.00439352 -0.16394645 0.00555257 +Au -0.00000055 0.00000000 0.00000000 -0.00360030 0.00325456 0.00038007 +3 +Lattice="-2.3163864612579346 -0.0 -2.3163864612579346 2.3163864612579346 -2.3163864612579346 -0.0 -2.603625535964966 -2.603625535964966 2.603625535964966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.104508399963379 pbc="T T T" +Au -1.77510464 -1.77510464 -0.54128104 0.02533707 0.05165109 -0.03019702 +Au -2.46852541 -2.46852541 2.46852612 -0.04128262 -0.02386519 0.03090087 +C -0.96362185 -3.28000832 0.96362251 0.01594563 -0.02778593 -0.00070372 +3 +Lattice="2.1131296157836914 -0.0 2.1131296157836914 2.1131296157836914 -0.0 -2.1131296157836914 -2.1131296157836914 5.5608134269714355 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.998905181884766 pbc="T T T" +Ti 2.11312914 1.86996627 0.00000000 0.00547966 -0.04912097 -0.00147667 +Ti -0.00000060 3.69084716 0.00000000 -0.00640103 0.06007054 -0.00407582 +Au -0.00000060 0.00000000 0.00000000 0.00092137 -0.01094959 0.00555249 +3 +Lattice="2.618204355239868 -0.0 2.618204355239868 2.618204355239868 -0.0 -2.618204355239868 -2.618204355239868 4.224778175354004 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.12950325012207 pbc="T T T" +Sn 0.00000000 2.81651831 0.00000000 0.00528784 -0.00700699 0.00270415 +Au 0.00000000 0.01189439 0.00000000 -0.00250482 0.02288442 -0.00087404 +Au 2.61820436 1.39636421 0.00000000 -0.00278302 -0.01587743 -0.00183011 +2 +Lattice="1.965875267982483 0.0 1.965875267982483 1.965875267982483 -0.0 -1.965875267982483 -0.0 3.9396872520446777 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.32231616973877 pbc="T T T" +Os 1.96587467 1.96984339 0.00000000 0.00034509 -0.01480507 -0.01201155 +Au -0.00000056 -0.00000028 0.00000000 -0.00034508 0.01480507 0.01201154 +2 +Lattice="2.017807960510254 0.0 2.017807960510254 2.017807960510254 -0.0 -2.017807960510254 -0.0 2.853611707687378 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.334714889526367 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 -0.00097865 -0.00703424 0.01792664 +N 2.01780796 1.42680585 0.00000000 0.00097862 0.00703424 -0.01792662 +2 +Lattice="1.9952483177185059 0.0 1.9952483177185059 1.9952483177185059 -0.0 -1.9952483177185059 -0.0 3.8596885204315186 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.710820198059082 pbc="T T T" +Ir 1.99524772 1.92984486 0.00000000 0.00197555 -0.03879813 0.00127728 +Au -0.00000056 0.00000056 0.00000000 -0.00197554 0.03879813 -0.00127725 +3 +Lattice="-2.1048245429992676 -0.0 -2.1048245429992676 2.1048245429992676 -2.1048245429992676 -0.0 -5.640966415405273 -5.640966415405273 5.640966415405273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.63871955871582 pbc="T T T" +Au -2.30911207 -2.30911207 0.20428830 -0.00630872 -0.00600713 0.00584196 +Au -0.27281824 -0.27281824 0.27281883 0.00551865 0.00420135 -0.00530061 +Kr -3.05903625 -5.16386080 3.05903697 0.00079006 0.00180578 -0.00054139 +2 +Lattice="1.9098224639892578 0.0 1.9098224639892578 1.9098224639892578 -1.9098224639892578 -0.0 3.800764799118042 1.8909422159194946 -1.8909422159194946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.03392219543457 pbc="T T T" +Mn 0.00000000 0.00000000 0.00000000 0.00539214 -0.00369649 -0.00707446 +Au 3.81020474 -0.00944012 0.00944012 -0.00539201 0.00369632 0.00707448 +3 +Lattice="-2.6629343032836914 -0.0 -2.6629343032836914 0.0 -3.765958070755005 -0.0 -2.1134257316589355 1.8829790353775024 4.776360034942627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.010873317718506 pbc="T T T" +Na -0.09531084 0.00000000 0.09531084 -0.04041740 0.00062700 0.04116592 +Na -2.20128393 0.00000000 2.20128393 0.04225401 0.00281449 -0.03965847 +Au -2.47976446 -1.88297904 -0.18316975 -0.00183660 -0.00344147 -0.00150747 +3 +Lattice="-2.6951184272766113 0.0 -2.6951184272766113 2.6951184272766113 -2.6951184272766113 -0.0 -3.694049596786499 -3.694049596786499 3.694049596786499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.646160125732422 pbc="T T T" +Pb -2.28258657 -2.28258657 -0.41253096 0.06074996 0.06535208 -0.06254917 +Pb -3.54118466 -6.23630333 0.84606713 -0.05878498 -0.06017997 0.05628071 +Au -1.56432652 -4.25944471 1.56432724 -0.00196498 -0.00517212 0.00626846 +3 +Lattice="-2.632375717163086 -0.0 -2.632375717163086 2.632375717163086 -2.632375717163086 -0.0 -2.7400028705596924 -2.7400028705596924 2.7400028705596924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.648885726928711 pbc="T T T" +As -2.74355721 -2.74355721 2.74355721 -0.00855120 -0.00029123 0.00453176 +As -0.94565415 -3.57802987 0.94565415 0.00827269 0.01152537 -0.00832392 +Au -1.79079211 -1.79079211 -0.84158367 0.00027852 -0.01123413 0.00379213 +3 +Lattice="-1.9811421632766724 -0.0 -1.9811421632766724 1.9811421632766724 -1.9811421632766724 -0.0 -4.028430938720703 -4.028430938720703 4.028430938720703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.052291870117188 pbc="T T T" +Tc -2.02523947 -4.00638103 2.02523947 0.00697175 0.00310214 -0.01547182 +Au -2.03936958 -2.03936911 0.05822739 0.11299652 0.11302132 -0.10477486 +Au -3.99225163 -3.99225116 3.99225163 -0.11996827 -0.11612339 0.12024666 +3 +Lattice="-1.9372855424880981 0.0 -1.9372855424880981 1.9372855424880981 -1.9372855424880981 0.0 -5.933599948883057 -5.933599948883057 5.933599948883057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.136882781982422 pbc="T T T" +Au -2.39389515 -2.39389515 0.45661047 -0.04546669 -0.04809338 0.04612890 +Au 1.70755363 -2.16701746 0.22973277 0.05893341 0.05748759 -0.05829573 +Ne -3.30997086 -5.24725628 3.30997157 -0.01346669 -0.00939422 0.01216685 +3 +Lattice="-2.6986496448516846 0.0 -2.6986496448516846 2.6986496448516846 -2.6986496448516846 -0.0 -3.851879358291626 -3.851879358291626 3.851879358291626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.671184539794922 pbc="T T T" +Dy -0.20406252 -0.20406252 0.20406252 -0.12784156 -0.13626939 0.12981609 +Dy -1.46430624 -4.16295576 1.46430624 0.12726985 0.13138674 -0.13019457 +Au -2.18350911 -2.18350911 -0.51514047 0.00057171 0.00488266 0.00037847 +3 +Lattice="-2.5948288440704346 -0.0 -2.5948288440704346 0.0 -3.669672727584839 -0.0 -1.9042021036148071 1.8348363637924194 4.499031066894531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.766538619995117 pbc="T T T" +Dy -2.13441181 0.00000000 2.13441181 0.00457839 0.00458190 -0.01160612 +Au -2.35520124 -1.83483636 -0.23962775 -0.01668695 -0.00795897 0.02164061 +Au -4.50845146 -1.83483636 1.91362262 0.01210857 0.00337706 -0.01003450 +3 +Lattice="1.9659141302108765 -0.0 1.9659141302108765 1.9659141302108765 0.0 -1.9659141302108765 -1.9659141302108765 5.828671455383301 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.656099319458008 pbc="T T T" +Os 1.96591353 2.09696746 0.00000000 -0.00551181 -0.43975306 -0.00798520 +Os -0.00000056 3.73170376 0.00000000 0.00256790 0.44624615 0.00053949 +Au -0.00000056 0.00000000 0.00000000 0.00294384 -0.00649303 0.00744569 +3 +Lattice="-1.8523130416870117 0.0 -1.8523130416870117 1.8523130416870117 -1.8523130416870117 -0.0 -3.669354200363159 -3.669354200363159 3.669354200363159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.243349075317383 pbc="T T T" +Fe -5.41148615 -3.55917358 1.70686114 -0.00506434 -0.01187566 0.00115214 +Fe -1.93897808 -3.79129171 1.93897915 0.00698681 0.01334195 -0.00338300 +Au -1.84055507 -1.84055555 -0.01175697 -0.00192246 -0.00146621 0.00223094 +3 +Lattice="-2.021662473678589 -0.0 -2.021662473678589 2.021662473678589 -2.021662473678589 -0.0 -5.994559288024902 -5.994559288024902 5.994559288024902" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.042350769042969 pbc="T T T" +Au -2.67207384 -2.67207384 0.65041184 -0.00352562 -0.00354047 0.00296529 +Br 1.95029771 -2.09302735 0.07136537 0.08941042 0.08970214 -0.08905942 +Br -3.25112033 -5.27278280 3.25112081 -0.08588479 -0.08616166 0.08609411 +2 +Lattice="2.2007386684417725 0.0 2.2007386684417725 2.2007386684417725 0.0 -2.2007386684417725 0.0 3.302912950515747 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.550511360168457 pbc="T T T" +Al 2.20073795 1.65145648 0.00000000 0.00765377 -0.01236557 0.00050885 +Au -0.00000062 0.00000000 0.00000000 -0.00765378 0.01236558 -0.00050889 +3 +Lattice="-1.9547996520996094 0.0 -1.9547996520996094 0.0 -4.440836429595947 -0.0 -2.137943744659424 2.2204182147979736 4.092743396759033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.652709007263184 pbc="T T T" +Na -2.07689500 0.00000000 2.07689691 -0.00166323 -0.00259893 0.00157628 +Au -1.99104905 -2.22041821 0.03625119 -0.01359281 0.00100107 0.01491669 +Au -0.02479721 0.00000000 0.02479905 0.01525603 0.00159787 -0.01649296 +2 +Lattice="3.0685527324676514 -9.640000371291535e-07 3.0685532093048096 3.0685532093048096 -3.0685527324676514 -9.640000371291535e-07 4.0913848876953125 1.0228327512741089 -1.0228313207626343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.712348937988281 pbc="T T T" +La 0.00000000 0.00000000 0.00000000 0.00097678 0.00950827 0.01566418 +Au 5.11424541 -1.02286041 1.02286041 -0.00097678 -0.00950824 -0.01566415 +3 +Lattice="-2.2565367221832275 0.0 -2.2565367221832275 -0.0 -3.1912264823913574 0.0 -3.365983724594116 1.5956132411956787 5.622520446777344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.73938512802124 pbc="T T T" +Au -2.62635159 -1.59561324 0.36981651 0.00028399 -0.01076432 -0.00208790 +Cl -0.35987455 0.00000000 0.35987625 0.06248873 0.00160257 -0.06331477 +Cl -2.63629174 0.00000000 2.63629341 -0.06277269 0.00916173 0.06540260 +3 +Lattice="2.6486926078796387 -0.0 2.6486926078796387 2.6486926078796387 -0.0 -2.6486926078796387 -2.6486926078796387 4.597901344299316 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.366766929626465 pbc="T T T" +Ce 0.00000000 3.06526852 0.00000000 -0.00465535 0.00634316 0.00713968 +Au 0.00000000 0.01917214 0.00000000 0.00368878 0.15502803 -0.00219175 +Au 2.64869261 1.51346326 0.00000000 0.00096657 -0.16137113 -0.00494792 +2 +Lattice="1.9694623947143555 0.0 1.9694623947143555 1.9694623947143555 -1.9694623947143555 -0.0 4.050237655639648 2.080775499343872 -2.080775499343872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.761157989501953 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.01158142 0.01137889 -0.01506249 +Au 3.99458122 0.05565655 -0.05565655 -0.01158142 -0.01137885 0.01506248 +3 +Lattice="-2.579359769821167 -0.0 -2.579359769821167 0.0 -3.6477742195129395 -0.0 -1.8841307163238525 1.8238871097564697 4.4634904861450195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.676569938659668 pbc="T T T" +Yb -2.11587286 0.00000000 2.11587286 -0.02311780 0.01305135 0.00042989 +Au -2.34493589 -1.82388711 -0.23442368 0.00499284 -0.00494797 0.00039383 +Au -4.46616936 -1.82388711 1.88680971 0.01812497 -0.00810337 -0.00082371 diff --git a/examples/fine-tuning/test.ipynb b/examples/fine-tuning/test.ipynb new file mode 100644 index 0000000000..fb277a4ef0 --- /dev/null +++ b/examples/fine-tuning/test.ipynb @@ -0,0 +1,7 @@ +import ase.io +import chemiscope + + +structures = ase.io.read("examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz", index=':') +chemiscope.explore(structures) + diff --git a/examples/fine-tuning/test2.ipynb b/examples/fine-tuning/test2.ipynb new file mode 100644 index 0000000000..ad0d361797 --- /dev/null +++ b/examples/fine-tuning/test2.ipynb @@ -0,0 +1,312 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "26b0fae0", + "metadata": {}, + "outputs": [], + "source": [ + "import ase.io\n", + "import chemiscope\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "\n", + "structures = ase.io.read(\"pbesol_Au_alloys_MAD_compatible.xyz\", format='extxyz', index=':')\n", + "eval_structures = ase.io.read(\"petmad-output.xyz\", format='extxyz', index=':')\n", + "ft_eval_structures = ase.io.read(\"ft-output.xyz\", format='extxyz', index=':')\n", + "#chemiscope.explore(structures)\n", + " \n" + ] + }, + { + "cell_type": "code", + "execution_count": 114, + "id": "0ea2116e", + "metadata": {}, + "outputs": [], + "source": [ + "structures = ase.io.read(\"../../../pbesol_alloys_MAD_compatible.xyz\", format='extxyz', index=':')\n" + ] + }, + { + "cell_type": "code", + "execution_count": 117, + "id": "c74603ac", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Counter({False: 44736, True: 1139})\n" + ] + } + ], + "source": [ + "c = Counter(mask)\n", + "print(c)" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "058736ac", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Counter({np.str_('Au'): 1218, np.str_('Pd'): 16, np.str_('Bi'): 16, np.str_('Hg'): 16, np.str_('Se'): 16, np.str_('Sc'): 16, np.str_('Br'): 16, np.str_('As'): 16, np.str_('Os'): 16, np.str_('Cu'): 16, np.str_('Zr'): 16, np.str_('Rb'): 16, np.str_('Pt'): 16, np.str_('Co'): 16, np.str_('P'): 16, np.str_('In'): 16, np.str_('Pb'): 16, np.str_('Y'): 16, np.str_('Cl'): 16, np.str_('Nd'): 16, np.str_('K'): 16, np.str_('Ni'): 16, np.str_('H'): 16, np.str_('I'): 16, np.str_('Mg'): 16, np.str_('Sn'): 16, np.str_('Tl'): 16, np.str_('Tb'): 16, np.str_('Na'): 16, np.str_('Ga'): 16, np.str_('Sb'): 16, np.str_('Al'): 16, np.str_('Eu'): 16, np.str_('Ge'): 16, np.str_('Cd'): 16, np.str_('Ir'): 16, np.str_('La'): 16, np.str_('Ca'): 16, np.str_('Ti'): 16, np.str_('Mn'): 16, np.str_('Pr'): 15, np.str_('C'): 15, np.str_('N'): 15, np.str_('Si'): 15, np.str_('Zn'): 15, np.str_('Tc'): 15, np.str_('Hf'): 15, np.str_('V'): 15, np.str_('Li'): 15, np.str_('He'): 15, np.str_('Mo'): 15, np.str_('Dy'): 15, np.str_('F'): 15, np.str_('O'): 15, np.str_('Te'): 15, np.str_('Ag'): 15, np.str_('Re'): 15, np.str_('Pm'): 15, np.str_('Sr'): 15, np.str_('Kr'): 15, np.str_('Cr'): 15, np.str_('Fe'): 15, np.str_('Er'): 14, np.str_('Gd'): 14, np.str_('S'): 14, np.str_('Nb'): 14, np.str_('Lu'): 14, np.str_('Ne'): 13, np.str_('B'): 13, np.str_('Cs'): 13, np.str_('Ru'): 13, np.str_('Ta'): 13, np.str_('Yb'): 13, np.str_('Sm'): 13, np.str_('W'): 13, np.str_('Ce'): 13, np.str_('Rh'): 13, np.str_('Ar'): 11, np.str_('Xe'): 11, np.str_('Ho'): 11, np.str_('Be'): 11, np.str_('Ba'): 10, np.str_('Tm'): 8})\n" + ] + } + ], + "source": [ + "from collections import Counter\n", + "\n", + "\n", + "typ = [np.unique(atom.get_chemical_symbols()) for atom in structures]\n", + "typ_flatten = [t for i in typ for t in i]\n", + "counts = Counter(typ_flatten)\n", + "print(counts)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "83f2a235", + "metadata": {}, + "outputs": [], + "source": [ + "#select only Gold\n", + "mask = ['Pd' in t for t in typ]\n", + "\n", + "#counts = Counter(typ_flatten)\n", + "structures_sel = [structures[i] for i, au in enumerate(mask) if au]" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "bff41da2", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Counter({np.str_('Au'): 16, np.str_('Pd'): 16})\n" + ] + } + ], + "source": [ + "from collections import Counter\n", + "\n", + "\n", + "typ = [np.unique(atom.get_chemical_symbols()) for atom in structures_sel]\n", + "typ_flatten = [t for i in typ for t in i]\n", + "counts = Counter(typ_flatten)\n", + "print(counts)" + ] + }, + { + "cell_type": "code", + "execution_count": 96, + "id": "b4f89f62", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "1218" + ] + }, + "execution_count": 96, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "len(structures_Au)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "cef183dc", + "metadata": {}, + "outputs": [ + { + "ename": "NameError", + "evalue": "name 'structures_Au' is not defined", + "output_type": "error", + "traceback": [ + "\u001b[31m---------------------------------------------------------------------------\u001b[39m", + "\u001b[31mNameError\u001b[39m Traceback (most recent call last)", + "\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[5]\u001b[39m\u001b[32m, line 1\u001b[39m\n\u001b[32m----> \u001b[39m\u001b[32m1\u001b[39m ase.io.write(\u001b[33m\"\u001b[39m\u001b[33m../../../pbesol_Au_alloys_MAD_compatible_100.xyz\u001b[39m\u001b[33m\"\u001b[39m, \u001b[43mstructures_Au\u001b[49m[:\u001b[32m100\u001b[39m], \u001b[38;5;28mformat\u001b[39m=\u001b[33m'\u001b[39m\u001b[33mextxyz\u001b[39m\u001b[33m'\u001b[39m)\n\u001b[32m 2\u001b[39m \u001b[38;5;66;03m#print(counts)\u001b[39;00m\n", + "\u001b[31mNameError\u001b[39m: name 'structures_Au' is not defined" + ] + } + ], + "source": [ + "\n", + "\n", + "\n", + "ase.io.write(\"../../../pbesol_Au_alloys_MAD_compatible_100.xyz\", structures_Au[:100], format='extxyz')\n", + "#print(counts)" + ] + }, + { + "cell_type": "code", + "execution_count": 126, + "id": "f7307851", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "dict_keys(['REF_energy', 'REF_stress', 'REF_cohesion_energy'])" + ] + }, + "execution_count": 126, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "structures[0]\n", + "\n", + "structures[0].info.keys()" + ] + }, + { + "cell_type": "code", + "execution_count": 127, + "id": "3b033fb1", + "metadata": {}, + "outputs": [ + { + "ename": "TypeError", + "evalue": "'numpy.float64' object is not iterable", + "output_type": "error", + "traceback": [ + "\u001b[31m---------------------------------------------------------------------------\u001b[39m", + "\u001b[31mTypeError\u001b[39m Traceback (most recent call last)", + "\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[127]\u001b[39m\u001b[32m, line 1\u001b[39m\n\u001b[32m----> \u001b[39m\u001b[32m1\u001b[39m \u001b[43m[\u001b[49m\u001b[43mj\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mi\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mref_forces\u001b[49m\u001b[43m[\u001b[49m\u001b[32;43m0\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mj\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mi\u001b[49m\u001b[43m]\u001b[49m\n", + "\u001b[31mTypeError\u001b[39m: 'numpy.float64' object is not iterable" + ] + } + ], + "source": [ + "\n", + "[j for i in ref_forces[0] for j in i]" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "6662c3c2", + "metadata": {}, + "outputs": [], + "source": [ + "ref_energies = np.array([atoms.info['REF_cohesion_energy'] for atoms in structures])\n", + "ref_forces = 1000*np.array([f for atoms in structures for f in atoms.arrays['REF_forces'].reshape(-1)])\n", + "pet_mad_energies = np.array([atoms.get_potential_energy() for atoms in eval_structures])\n", + "pet_mad_forces = 1000*np.array([f for atoms in eval_structures for f in atoms.get_forces().reshape(-1)])\n", + "ft_energies = np.array([atoms.get_potential_energy() for atoms in ft_eval_structures])\n", + "ft_forces = 1000*np.array([f for atoms in ft_eval_structures for f in atoms.get_forces().reshape(-1)])" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "52fd129f", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": "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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "plt.plot([-35,35], [-35,35], '--', color='black', alpha=0.25)\n", + "plt.scatter(ref_energies, pet_mad_energies, s=10, label=f'PET-MAD RMSE {np.round(np.sqrt(np.mean((ref_energies - pet_mad_energies)**2)),2)} eV')\n", + "plt.scatter(ref_energies, ft_energies, s=10, label=f'finetuned RMSE {np.round(np.sqrt(np.mean((ref_energies - ft_energies)**2)),2)} eV')\n", + "plt.legend()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "631387a2", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": "iVBORw0KGgoAAAANSUhEUgAAAjwAAAGgCAYAAACuQ70/AAAAOnRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjEwLjYsIGh0dHBzOi8vbWF0cGxvdGxpYi5vcmcvq6yFwwAAAAlwSFlzAAAPYQAAD2EBqD+naQAAX6hJREFUeJzt3Qd4FFXXB/CTTk2oSSgJEEpApITeOwREFPBVQJQiRRBUpAi8Sv+QpqIixQq+KlUFBRVEmgUQCB1CaIGEFloSeup8z7lxlpnNbLIbsju7s//f8yybvTPZnZ0smZNzz73XQ5IkiQAAAAAMzFPvAwAAAACwNwQ8AAAAYHgIeAAAAMDwEPAAAACA4SHgAQAAAMNDwAMAAACGh4AHAAAADA8BDwAAABgeAh4AAAAwPAQ8AAAAYHh2DXhmzZpFDRs2pKJFi1JgYCB1796dYmJiVPs8ePCARowYQSVLlqQiRYrQM888QwkJCap94uLiqGvXrlSoUCHxPOPGjaP09HTVPtu3b6d69eqRn58fValShZYtW2bPtwYAAAAuxNueT75jxw4RzHDQwwHKf//7X+rUqRMdP36cChcuLPZ544036Oeff6Y1a9ZQQEAAjRw5knr27El///232J6RkSGCneDgYNq5cyddvnyZ+vXrRz4+PvTOO++IfWJjY8U+w4YNo2+//Za2bNlCgwcPpjJlylBkZGSux5mZmUmXLl0SgZmHh4c9TwkAAADkE14O9Pbt21S2bFny9MwlhyM50NWrV3mhUmnHjh3icVJSkuTj4yOtWbPGtE90dLTYZ9euXeLxL7/8Inl6ekpXrlwx7bN48WLJ399fSklJEY/ffPNNqWbNmqrX6tWrlxQZGWnVccXHx4vXxA033HDDDTfcyOVufB3PjV0zPOaSk5PFfYkSJcR9VFQUpaWlUYcOHUz7VK9enUJDQ2nXrl3UpEkTcV+rVi0KCgoy7cNZm+HDh9OxY8coIiJC7KN8DnmfUaNGaR5HSkqKuMnkBePj4+PJ398/n981AAAA2MOtW7coJCRE9NDkxmEBD3cbcQDSvHlzevzxx0XblStXyNfXl4oVK6bal4Mb3ibvowx25O3ytpz24RNx//59KliwYLbaomnTpmU7Rg52EPAAAAC4FmvKURw2SotreY4ePUorV64kvU2cOFFkm+QbZ3YAAADAuByS4eFC5A0bNtAff/xB5cuXN7VzIXJqaiolJSWpsjw8Sou3yfvs2bNH9XzyKC7lPuYju/gxZ2vMszuMR3LxDQAAANyDXTM8XBvDwc7atWtp69atVKlSJdX2+vXri9FWPKpKxsPWeRh606ZNxWO+P3LkCF29etW0z+bNm0Uw89hjj5n2UT6HvI/8HAAAAODePLhy2V5P/sorr9Dy5cvpxx9/pPDwcFM7Dz+XMy9cfPzLL7+IeXM4iHn11VdFOw9Bl4el161bVww5mzt3rqjXefHFF8Wwc+WwdK4L4m6zl156SQRXr732mhjubs2wdK714WPi7i3U8ACAI/CvXp6ug3/HAYBlXl5e5O3trVmnY8v1264Bj6UioqVLl9KAAQNMEw+OGTOGVqxYIUZOcYCyaNEiU3cVO3/+vAiMeHJBnr+nf//+NHv2bHECZLyN5/ThOX6422zSpEmm18gNAh4AcCTuyuc5xe7du6f3oQC4BJ54mOfW44FOThnwuAoEPADgyBGrp06dEn+1li5dWvwCx4SnANo4ROE/EK5duyayoVWrVlVNMGjL9duh8/AAALg7/uXNQQ/PHcJ/tQJAzrgEhut9ubeH//8UKFCA8gKLhwIA6CDXafABIF//v+B/HAAAABgeAh4AAAAwPNTwAIChHYhLpNjrd6lSqcIUEVpc78MBAJ0gwwMAhjX712jqsWgnjV59SNzzY8g7nuqDR5TxjUeXValShaZPny7mE5KnB5G3m994DrWKFSta3M43ralEeI423lajRo1s29asWSO28fOa43UUeaHqUqVKqRaLlimPhYti+fFzzz0n5nGzxbBhw8RzfPDBB6a2c+fO0aBBg8Rku/zclStXpilTpoiC25zwNC08n1zJkiWpSJEi9Mwzz6hWEbhx4wZ17txZzEvHqwVw4TtP7ssjlRwpISFBFBFbWiqK33u9evVUbbx+5QsvvJBtXUserThv3jxyBAQ8AGBInNlZsuOsqo0fczvkHV9weQ4hHlrPc6hNnTo12wWLZ8znfZS3wMBA2rt3r+nx999/n23fDz/8UPM1ef41nm1/165dqvYvvviCQkNDNb+Hn79mzZpUvXp1WrduneY+HKzx6/Ix/O9//xNLHHXo0IFmzpxp1bngVQR2794tAhClEydOiJF4n3zyCR07dozmz59PS5Ysof/+9785Ph/PJbd+/XoRyO3YsYMuXbpEPXv2VBXuPv300/TTTz/RyZMnRTD4+++/i6DLkYKCgqhr16705ZdfZtt29+5dWr16tQh6lHgC4qeeekrVxt//5ptvaj6PXfA8PO4uOTmZ5yIS9wBgDN9HxUsVxm/IduN2Pd2/f186fvy4uHc1/fv3l55++mlVW8eOHaUmTZqIr7dt2yZ+lyYmJub6XNbuu3TpUikgIEAaOXKkNHjwYFN7fHy85OfnJ02YMEGqUKFCtu9r06aNtGTJEmnx4sXiGM3x98yfPz9b++TJkyVPT0/pxIkTOR7XhQsXpHLlyklHjx61+FxKc+fOlSpVqmRxe1JSkuTj4yOtWbPG1BYdHS3O0a5duyx+34cffiiVL1/e4vbY2FjxHKtWrZJatGghFShQQGrQoIEUExMj7dmzR6pfv75UuHBhqXPnztLVq1dV3/vZZ59J1atXF+c5PDxcWrhwoWnbTz/9JM7T+fPns/28+DWUP9e4uDjJ19dXdY3dvn27OH+pqalS2bJlpb///lvKy/8bW67fyPAAgCFxzY4t7a6KM1Y/7L+gW+aKu2xy66rJD7xsEGcO5NmpObvB2SbONpg7c+aMyAZxFxXf/vzzTzGHizVef/11MdkdZyQs4ewNL3E0btw4kUWyBk+Mx11slkRFRVFaWprIMMk4O8UZLPPMlowzQD/88AO1bt0619efMmUKvf3227R//36xSsHzzz8vsiucVePzc/r0aZo8ebJp/2+//VY85mxXdHS0WMqJVzD46quvxPYnnnhCnHv+OZivpMBZKeWC4JyRatOmjWpiQM7O9enTR3SN8T0/tjcEPABgSFygPKx1mKpteOswQxUu61mjxEEBd6ds2rSJ2rVrp9rGy/twDYp8szYoyElERASFhYXRd999J16bL7QcBGnhLpIuXbpQ8eLFRZDBSxbxhdgavD93v3EdjiVz5swRQQOv2WgNDiYWLFhAL7/8ssV9uMaJ66KUgQLjoIK3KXGAwJNWlitXTgQRn3/+ea7HMHbsWHEeuBaKgzoOsDiAad68uTi33AW1bds2VYD03nvvieCFa5H4nrvcuJuOce0NL/PEPwd5wQYONDl4Mv+5mHdncc0R/xzlmh6+52D2zp07ZE8IeADAsCZ0qUFrX2lG7z9XR9yP75K98NVV6VWjtGHDBhHE8Gy3HFT06tVL1PEo8UXv4MGDphsvEG0NZZCkVZfCF1IOXLi+hWtFOMtgjpcf4CyEskCWv+YLM2dmrMEXcEvLfXCgwFkRuZg6NxcvXhSZqGeffZaGDBlC+YFrgjhTw4EEBxmjR4/O9Xtq165t+lrOitWqVUvVxnVSjM8tPy8HQcqfyf/93/+JduXPgxfvlgMl/tlw8bcyAObghn9eyoCH187kQu46deqIx7xAeIUKFWjVqlVkTxiWDgCGxhkdI2V1ZDzU3lK7Pd9v27ZtafHixSIbwcW6ykWcZZwRMM9UWIODI5nWukh9+/YV3TAcYHGXktZrc8aJgwwOxMwDoS1btlDHjh1zPAYeCcXrNvF70MLBHAcGymJpfm4u4OaRWsrMEHc58flq1qwZffrppzm+Li+YzV2DSUlJqnPHI6KUi2nL+/KNu7w4I9WyZUuRreHFNS3x8fExfS0HauZtckAoZ1o+++wzaty4sep5OLMj43Wt+LU50OEuKy785qBOGQj++uuv9Nhjj4kRZTLuvuJibuXPj1+bM3Pmxc75CQEPAIAL0qtGiUdM8XB0e8jtefnizpkC7v7gUU9a+GLau3dveuutt1TtXIvC23ILeDh7w6OhunfvrrmdAy1lnQ3jriJuHzhwoKmNgy4OdurXry8CgtyWRuD9OADhoIyHozMePRYXF0dNmza1+H1ykKI19D6vgoKCRDB79uxZEWTmhAOU4cOHi58Lv2fzqQU4C8Ujy2RHjhyhffv2iSkMlDVNN2/eFEETj3DjQM4eEPAAALhwjZKyW8tZapQ4A8Jzyijx3DLKjEJecVfSokWLxPOZ48wMD+vmItnHH39cta1fv37Uo0cPcWGVL7S3b98W9TFcLMxdM998842oh+H5YSwFX/y65q/N74szLuHh4eIxX/j54s3dNO+++644LpmcreF92rdvL7IijRo1Eit+c/DA3VN8fJzhevXVV0Ww06RJE/E93DXIGZ+GDRuKLibOknDhNNfhaM1F9CimTZsmapT4uLhLjgMqDlQSExNVXWjcVcf7cX1Sp06dVJkcnp+JMzxcPyTjoJPfb6tWrbK9Jr8v3m6veXkQ8AAAuHCNUmTNYKebSVq+8CvxSCP5wv2oo8L4poWDB85AcSBhjtv4+ziokYuNeRQS37h7jgMRPj7OsHBm5lFs3rxZFCrzjQu4leQCXw6yOIMjjzqTa3M4E8QZHg4wOHPEwZ3yvXM3ExcP83YOLriYeMKECZTfBg8eLAqjOfjgoIrPK9f8jBo1SrUf78MZNe6yMy9W5todDszkSQi5y47P//jx4zVfk983F0rziLD8CI7NefDYdHJzXFTFUSwPG9TqNwYAyC+c+eBsAteIcOEvgFG99tprIsujDNry+/+NLddvZHgAAAAg33G3Yk71R46GgAcAAADy3dChQ8mZYB4eAAAAMDwEPAAAAGB4CHgAAADA8BDwAAAAgOEh4AEAAADDQ8ADAAAAhoeABwAAAAwPAQ8AAFiFJ+bnuVV4rSdeEZtXN+c1o8yXGzAaXgFdfr/guhDwAACAVTZu3CgW79ywYQNdvnxZzKT7ww8/0IwZM/L1dXjFbUurlbuCYcOGiQDpgw8+yHE/XvCT9zO/jRgxQjPY7NKli9i+bt06crRatWqJ96Xl66+/Jj8/P7p+/bpqHS3lQqLyempeXl7UtWtX0gMCHgAAsMqZM2eoTJky1KxZM7HYpre3t8j2FC1aVO9Dcxpr166l3bt3U9myZXPdd+/evSJwlG+86Ki8Ark5Dp442NHLoEGDaOXKlXT//v1s25YuXUpPPfUUlSpVytT2448/Urdu3VT78UrovAL8H3/8QZcuXSJHQ8ADAODKLuwjOrQy696OOOvCF6u4uDhx4eXsBDPv0uJ2Xu2aV87mQCg0NFSspK0UHx9Pzz33HBUrVkwETE8//bToNmJTp06lr776Slww5YzH9u3bxY2/TkpKMj0PdzFxm/y9nH3i59y0aRPVqFFDrNTduXNnEUwoff7552I7L0JZvXr1bItb7tmzhyIiIsT2Bg0a0IEDB6w6RxcvXhTn6Ntvv7Vqte/SpUuLwFG+ceascuXK1Lp1a9V+/D55FfEvv/zSquPgn8H//d//Ub9+/cQ5qFChAv3000907do1ca65rXbt2rRvn/oz89dff1HLli3FquycneHFP+/evSu2vfDCCyLY+f7771Xfwwt68s+GAyIlfj0OgmR37tyhVatW0fDhw0WGh39WDserpbu75ORkXjFe3AMA2NP9+/el48ePi/tH9ttkSZri//DGj+0kKSlJmj59ulS+fHnp8uXL0tWrV0V769atpddff920X4UKFaQSJUpICxculE6dOiXNmjVL8vT0lE6cOCG2p6amSjVq1JBeeukl6fDhw+JcPP/881J4eLiUkpIi3b59W3ruueekzp07i9fhG7dv27ZN/J5OTEw0vdaBAwdEW2xsrHi8dOlSycfHR+rQoYO0d+9eKSoqSrwWP7/sm2++kcqUKSN9//330tmzZ8U9H++yZcvEdn790qVLi+85evSotH79eiksLEy8Dr+eJRkZGVLbtm2lDz74wHQe5s+fb/X55fdYsmRJaebMmar2u3fvivewbt068ZiPY+3atTk+l/wzWLJkiXTy5Elp+PDhkr+/vzinq1evlmJiYqTu3buL583MzBTfc/r0aalw4cLimPl7/v77bykiIkIaMGCA6XmfffZZ8R6VJk+eLIWEhIj3L+PzVrRoUfGeZF988YXUoEED8TWf08qVK5te+1H+39hy/UbAg4AHAFwx4Infqw525Bu32wlfDPliqqQV8Lzwwgumx3xRCwwMlBYvXiwef/311yK4UV7s+MJYsGBBadOmTeJx//79paefflr1OtYGPPyYL94yDryCgoJMj/lCu3z5ctVzz5gxQ2ratKn4+pNPPhGBh/Lnw8eeW8DzzjvvSB07djS9L1sDnlWrVkleXl7SxYsXVe1Dhw6VBg0aZHpsbcCj/Blw0EhE0qRJk0xtu3btEm28jfFr8Gsp/fnnnyJYlc/Fxo0bJQ8PDxEoMn6v/Fpvv/226vs4aPvPf/6jamvWrJkpGExLS5NKlSolfqaODHjQpQUA4IpunLat3YG4u0TGXU7cXXP16lXx+NChQ3T69GnR3cVdK3zjbq0HDx6IGqFHVahQIdEtJOOaI/m1uXuGX4O7X+TX5ht3/8ivHR0dLY6fu7NkTZs2zfE1o6Ki6MMPPxTdNHmts+H6Fi5KVtb+cLfQ1q1bcy1+zu1nEBQUZCo8Nm9T/lz4+JXnJTIykjIzM0W3FevYsSOVL19e1OywLVu2iC7OgQMHql6buyOV3VkxMTGim7BPnz7iMdd+9erVS7xnR/J26KsBAED+KFnFtnYHMq9f4SCAL5xyLUf9+vVFnYtWTYslnp5Zf59nJTmypKWlWfXa8vfwa7PPPvuMGjdurNqPRw/l1Z9//ikCB65XkmVkZNCYMWNEsCLXGFly/vx5+v3338WINyUOdjgQ47okpWeeeUbU2nDtjCXK8yAHYT4abcqfy8svvyzqdszJ74t/BlzLxTVWXGvFgU/btm0pLCzMtC/XS3HNk3IkFgc26enpqmCOfyY8suvjjz+mgIAAcgQEPAAArqh8A6Lmo4j+Vvz13/yNrHYnVq9ePVG8GhgYSP7+/pr7+Pr6ioBBKxjiC2rx4sXF17bOi8NZDb7onj17lvr27au5Dxcz8zBrzjjJWR4edZWTF198kTp06KBq4+wIt5tnP7Rw4MDnw3y49oQJE2jw4MGqNs7SzJ8/P9sIqPz4uRw/fpyqVMk5YOb3wxkxDs54RBoXgCutX79ejOLjrB3jQOd///ufKLru1KmTal+eemDFihUWh7vnNwQ8AACuquM0ohrdsrqxOLPj5MEO40Bj3rx5YrTQ9OnTRRcJZzj4Avrmm2+KxzzKiEdacVdIyZIlRQaAL8Q8cogzCzNnzqSTJ0+Ki6itpk2bJrIY/Jw8gislJUWMVkpMTKTRo0fT888/T2+99RYNGTKEJk6cKLIz7777bo7PycfINyXOpnBXXnh4uKmtffv21KNHDxo5cqSpjTMsHPD0799fdPUoyaO3tDIulSpVovw0fvx4atKkiTg2DrIKFy4sAiAeKs9ZGBm/brt27cQElJyh6dmzZ46js3jkGZ9b7kY0z+RwpoqzP44KeOxaw8Nj7TkK5Yhaa7IkTo2ZT7jEH0Clmzdviv8g/JcAp/X4pMlpSdnhw4dFeo+jcf4PMXfuXHu+LQAA58FBTp3eLhHsyDU2fG3gizZfLDmjwr/XOaMiZ3w42OBAgYeEc2bn77//FgEEZwNOnDgh6lPmzJkjMg224os5ZyU4yOBsCQ8B59oVOYDg2hXOUhw5ckQMTefgh18rP3D3lHJyPsZdWVwHw8P49VS7dm0xWSAHknw95fc+efJkzfmE+OfFQQwHh8paJ66R4roeZcDDAQ1nv7S6rTjg4WCTr+GO4MGVy/Z68l9//VV8ULm/lj/YnP5Szp7JAU9CQoKpAIpxxCinKxkXcXEK85NPPhH9tZxOa9iwIS1fvlxsv3XrFlWrVk2cUI7G+UPKHxzuN+UI1Br8HPzDSE5OtphiBQDID3xh5yJQvsAqLxYAru6HH36gt99+W2SGHPX/xpbrt127tDhY4VtOOMDRStnJ1fI8lTnPRsmRPluwYAE98cQTIsXIkScXvqWmpooJmbjft2bNmqJf9/3337c64AEAAIBHw9mx/MqG2YPuw9K5ypyLtTh9yTMw3rhxQ7XuBndjycEO40wOV4r/888/pn1atWolgh1lsRj3/XLKTQv32XJUqLwBAABA3nFRcn4XUxsm4OF6Ha7e5j4/jgq5/5AzQnJ1/pUrV0QwpCSv3cLb5H3k+QRk8mN5H3OzZs0SKTD5Zr7AGQAAABiLrqO0evfubfqai8e4aIonjOKsD1ez2wvX+nA1vowzPAh6AAAAjEv3Li0lnryIV1vlWTiZcnZOGY/p55Fbct0P33Phs5L82FJtENcNcXGT8gYA4Eh2HC8CYDhSPvx/caqA58KFC6KGh6cCl6fz5pVxedpu5cyTPG+BPEsm78NDHJUzbvK8AVwTpBztBQDgDOTZbu/du6f3oQC4DPn/izWr0OvSpcXz5cjZGsZDyngEFdfg8I0ngOJx+JyJ4fkJeNIpnlyKi44Zz8/AdT48J8OSJUtEUMOTInFXmDw3AM8DwM/D8wLwxElHjx4Va5rwTJQAAM6GlzDgwRhy9prnpcnr+ksA7pDZuXfvnvj/wv9vHmUJELvOw8O1OLzOhjmeUXLx4sViTh5ec4OzOBzAcIX3jBkzVEXI3H3FQQ5PBMWjszhA+uijj8TwNxlPWjRixAgxfJ27xF599VUR/FgL8/AAgCPxr10eVMG/+wAgdxzscHLE/I8DW67fdg14XAUCHgDQA49I1VoAEwAe4m4sS5kdp5l4EAAALONf4o+SogcAFy1aBgAAALAHBDwAAABgeAh4AAAAwPAQ8AAAAIDhIeABAAAAw0PAAwAAAIaHYekAYGir9sbRofgkqhNSjHo1DNX7cABAJwh4AMCwui/8iw7GJ4uvl++JpxV74mjdiBZ6HxYA6ABdWgBg2MyOHOzI+DG3A4D7QcADAIbE3Vi2tAOAsSHgAQBD4podW9oBwNgQ8ACAIVULKmpTOwAYGwIeADCkhVtP2dQOAMaGgAcADOns9bs2tQOAsSHgAQBDKlHYz6Z2ADA2BDwAYEjNq5S0qR0AjA0BDwAYUpvwQJvaAcDYEPAAgCFFhBanHhFlVW3DW4eJdgBwPwh4AMCQZv8aTWsPXDI95uBnfJcauh4TAOgHAQ8AGM6BuERasuOs6XFdj9NEh1ZRzL6tuh4XAOgHi4cCgOHEKoaej/deQcO912c92LCYKHEUUcdp+h0cAOgCGR4AMJxKpQqbMjumYEf29wdEF/bpc2AAoBsEPABgOFyYPKx1GFXyuKy9w43Tjj4kANAZAh4AMKQJXWrQE21aaG6LScPQdAB3g4AHAAzrdqm6tDi9m6ptUXo3OuZZTbdjAgB9oGgZAAwrLSOT5qT3oU0ZDUX3VqxUhg5KVWhORqbehwYADoaABwAMy8crK4nNQQ7fzNsBwH3gfz0AGH60lrXtAGBcCHgAwPCjtZSwvASAe0KXFgAYfrRWZM1gMRkhZ3YQ7AC4JwQ8AGDoJSbkQKdnvfJ6Hw4A6AgBDwAYdvFQ5XpavHjo/F4Ruh4TAOgHNTwAYPjFQxmvnP7GqgO6HRMAGDjg+eOPP6hbt25UtmxZ8vDwoHXr1qm2S5JEkydPpjJlylDBggWpQ4cOdOrUKdU+N2/epL59+5K/vz8VK1aMBg0aRHfu3FHtc/jwYWrZsiUVKFCAQkJCaO7cufZ8WwDgQouHmgc9HAwBgPuxa8Bz9+5dqlOnDi1cuFBzOwcmH330ES1ZsoT++ecfKly4MEVGRtKDBw9M+3Cwc+zYMdq8eTNt2LBBBFFDhw41bb916xZ16tSJKlSoQFFRUTRv3jyaOnUqffrpp/Z8awDgxHIadv7RFvUfVQDgHjwkTrM44oU8PGjt2rXUvXt38ZhfljM/Y8aMobFjx4q25ORkCgoKomXLllHv3r0pOjqaHnvsMdq7dy81aNBA7LNx40Z64okn6MKFC+L7Fy9eTG+99RZduXKFfH19xT4TJkwQ2aQTJ05YdWwcNAUEBIjX50wSALg+7r7ijI6Wta80w2gtAAOw5fqtWw1PbGysCFK4G0vGB924cWPatWuXeMz33I0lBzuM9/f09BQZIXmfVq1amYIdxlmimJgYSkxE6hrAXXGBcoUSBTW3rdwT5/DjAQB96RbwcLDDOKOjxI/lbXwfGKhe1djb25tKlCih2kfrOZSvYS4lJUVEhcobABhPeHBRzfbEe6kOPxYA0JdbjtKaNWuWyCbJNy50BgDjaV8jyKZ2ADAu3QKe4OBgcZ+QkKBq58fyNr6/evWqant6eroYuaXcR+s5lK9hbuLEiaK/T77Fx8fn4zsDAGfRq2Eo1Q0JULVFhASIdgBwL7oFPJUqVRIByZYtW0xt3LXEtTlNmzYVj/k+KSlJjL6Sbd26lTIzM0Wtj7wPj9xKS0sz7cMjusLDw6l4ce2iRD8/P1HcpLwBgDGtG9GC5jxTi55vFCLu145oofchAYDRRmnxfDmnT58WX0dERND7779Pbdu2FTU4oaGhNGfOHJo9ezZ99dVXIgCaNGmSmFPn+PHjYk4d1qVLF5Gx4aHrHNQMHDhQFDEvX75cbOcMDQc3PDR9/PjxdPToUXrppZdo/vz5quHrOcEoLQAAANdj0/VbsqNt27ZxMJXt1r9/f7E9MzNTmjRpkhQUFCT5+flJ7du3l2JiYlTPcePGDalPnz5SkSJFJH9/f2ngwIHS7du3VfscOnRIatGihXiOcuXKSbNnz7bpOJOTk8Vx8T0AGM/+8zel76PixT0AGIct12+HzcPjzJDhATCu/l/+QztOXjc9HtY6TKygDgCuzyXm4QEAsLeO729XBTuM19jC8hIA7gcBDwAY0qq9cXTqqvaaWph4EMD9IOABAEPaEq2erkIJEw8CuB8EPABgSMULPVxuxhwmHgRwPwh4AMCQejfSnlywWmBhTDwI4IYQ8ACAIfFq6KWLqrM8Rf286LfRbXQ7JgDQDwIeADBs0fK12+pandspGaIdABxsywyiZU9m3evEW7dXBgCwo5k/H7dYzIwuLQAHerca0Z1/BxGc+5PowNdEY0+SoyHDAwCGw1mcWw8ybC5mBoB8xhkdOdiR8WMdMj3I8ADAI+OJ/GKv36VKpQqL2hm9HYpPsrmYGQDsIP4f29rtCAEPADyS2b9Gi9mLnWnphjohxWj5nvhs7RGhxZwiIANwGyGNs7qxtNodDF1aAPBImR1lsOMsSzdwjU7dkIBs7QfikkSABgAO0n4SURGzea+KBGe1OxgCHgDIM0tLNDjD0g3rRrSgCI2gxxkCMgC3MvYkUcuxRBVbZt2PjdHlMNClBQB5ZmmJBmdYuoGDmgPxyZrbtsdcRdcWgCPpkNExhwwPAOSZpSUanGHpBi6ihvwJHH/YfwFZMXB5yPAAwCPVyqzYE0cHFZkU7kZyhnlueMSYJW3CAx16LK7KGQvSAfIKAQ8APHKtDM97w0PBeXSUMwQ7OekZURbdWY9QkB5ZMxjnD1wSAh4AeGQc5DhboGOpcNrHCz35j9IlyO0IeMAV4X8+ALjVBdsZCqpdgaUuwZy6CgGcGQIeADBk7cmec4lOW1DtCjiLwzU7SsNbhyG7Ay4LXVoAYPjaE8gbLlDmmh1nWjYEIK+Q4QEAQ8ltODqvlg7W4yCnZ73yCHbA5SHDAwCGkpaRma2trsdpquRxmWKlMnT+RhFdjgsA9IWABwAMxXwU1njvFTTce73p8eIb3ehAXG1kLADcDLq0AMBQlKOIOLOjDHYYP046tUuHIwMAPSHgAQBD4cxNu+qlxdfcjaXFUjsAGBcCHgAwnFfbVRX33pSuub1iMV8HHxEA6A0BDwAYdg6ZdEtlil4+jj4kANAZipYBwLBzyJz3rkj0t8bGjDQdjggA9IQMDwAYVoXAYtobkOEBcDsIeADAuEpWsa0dAAwLAQ8AGNbsI4VpcXo3Vdui9G6iHQDcC2p4AMDga2r1oU0ZDU0zLR+UqhDtOCvWiMLkgwDuAwEPABjS9pirpq85yBGBjsLKPXEIeMA2+78muhhFVK4+Ub0X9T4asBECHgBwS4n3UvU+BHAln7XLCnZY1NKs25Cteh8VuFINz9SpU8nDw0N1q169umn7gwcPaMSIEVSyZEkqUqQIPfPMM5SQoF7tOC4ujrp27UqFChWiwMBAGjduHKWna084BgDuIT1TynF7+xpBDjsWMEhmR4kfczu4DN0DHlazZk26fPmy6fbXX3+Ztr3xxhu0fv16WrNmDe3YsYMuXbpEPXv2NG3PyMgQwU5qairt3LmTvvrqK1q2bBlNnjxZp3cDAM7gVMJti9tKFPKhXg1DHXo84MLMg53c2sEpOUXA4+3tTcHBwaZbqVKlRHtycjJ98cUX9P7771O7du2ofv36tHTpUhHY7N69W+zz22+/0fHjx+mbb76hunXrUpcuXWjGjBm0cOFCEQQBgHsqXsjy8hFfDGjo0GMBF8c1O7a0g1NyioDn1KlTVLZsWQoLC6O+ffuKLioWFRVFaWlp1KFDB9O+3N0VGhpKu3ZlrXbM97Vq1aKgoIfp6cjISLp16xYdO3ZM8/VSUlLEduUNAIylVFE/zfbAor4oVgbbcIGyeXBTrgEKl12M7gFP48aNRRfUxo0bafHixRQbG0stW7ak27dv05UrV8jX15eKFVPPlsrBDW9jfK8MduTt8jYts2bNooCAANMtJCTEbu8PAPTx+Z88JD27q7dTxZB1AJtwgfJTHxPVH5h1P2SL3kcErjZKi7ugZLVr1xYBUIUKFWj16tVUsGBBu7zmxIkTafTo0abHnOFB0ANgHC3nbKGUdMtFy7HX7yLLA7bjjA6yOi5L9wyPOc7mVKtWjU6fPi3qebgOJykpSbUPj9LibYzvzUdtyY/lfcz5+fmRv7+/6gYAxrBqbxzFJz7IcZ+0jEyHHQ8AOAenC3ju3LlDZ86coTJlyogiZR8fH9qy5WHqMCYmRtT4NG3aVDzm+yNHjtDVqw8nGdu8ebMIYh577DFd3gMA6OdQvPoPJC3jvz9Cs3+NdsjxAIBz0D3gGTt2rBhufu7cOTH6qkePHuTl5UV9+vQR9TWDBg0S3U/btm0TRcwDBw4UQU6TJk3E93fq1EkENi+++CIdOnSINm3aRG+//baYu4czOQDgXuqEWFgh3QwvO4FaHgD3oXvAc+HCBRHchIeH03PPPScmGOQh56VLlxbb58+fT08++aSYcLBVq1aim+qHH34wfT8HRxs2bBD3HAi98MIL1K9fP5o+fbqO7woA9MLz6/h5eVi1L9fyAIB78JAkKefpSN0AFy1zNonn/UE9D4Ax6ni42yo3a19phuJlADe5fuue4QEAsEeWh2dTBgCQIeABAEPq0zjUphXVAcDYdJ+HBwAgv3Vf+BcdjE+muh6nqZLHZYqVytBBqYrehwUAOkLAAwCGq9/hYGe89woa7r3e1L44vRvNSe9j04rqAGAc6NICAEPZEp0gMjvKYIfxY25XSryLBYadxoV9RIdWZt0D2AEyPABguFXSC3tc1tzG3VvKri1r5+wBO9s8hejvDx4+bj6KqOM0PY8IDAgZHgAwlN6NQsmb0jW3KdsjQgLEaC7QGWd0lMEO48fI9EA+Q8ADAIbC8+oEBhTR3Jb+b1L7mXrlaO2IFg49Lp7V+Yf9FzC7s7kbp21rB8gjdGkBgOGUr1qL6HD2dh6txeJv3nPo8fC6XbyUhWxY6zCa0KWGQ4/BaZWsYls7QB4hwwMAhiFnURadKiZGZSktSu9mqt+5m5Lu0GNSBjsut46XvYuJyzfIqtlRav5GVjtAPkKGBwAMwTyLMof60NnMYKrreYYOZlamNZltTdsyHLiijqX1urjd6Ze1cFQxMT9njW5Z3Vic2UGwA3aAgAcAnBZnQTgwqFSqcI7BgVYWRTkPT1/aSmHpV0zz8Jy4ckfM1+OIomU+dlvaHY4zN1qBhqViYg5M7BGQ8HMi0AE7QsADAE5Jq+4lsmawZgBkvkSEpXl4NmU0NHVr8eKi/Fz2rqXh4+RjV76X4a3DnCO7k1MGJ6diYgQm4IIQ8ACA07FU92Kp8PdK8gPVvr28tmo+L7cfTH9YDMvPx0GUvYMPPk5LwZpucsvgoJgYDAZFywDgdCzVvShxsMLdUlykbK443dH8Hq12a14rP3CQ07NeecvBjqNnGraUwdkxN+sexcRgMMjwAIDTsba+hbultGzJjKDOtE+z3dz5G3dp3qYTYpkJnnlZl8kI9Zhp2FKm5tSmrKCLAxvO9ngXyGqv2hHBDrg0D0ly4HAFJ3Xr1i0KCAig5ORk8vf31/twAECjhsdWP/hOonqeZ0yP92dWpp6pM3L9vrohAbTOkZMScnDxefvs7YO32D/A+Pa5rADHXI9PiK5GY7kHMNT1GxkeAHBKyroXzsJ8uMW2mXc5uHnWc5vmsPSc8ErrjhrBpXtxcOs3tQOejDTHjtACcADU8ACA05LrXsoWK5in7+cg5630wVYHO7JD8UnksGUl9CwOtlSn4+WjvT+WewAXhgwPADg9Hy/H/m2Wn6uo57qshBx0qLqP/i0O3v810cUoonL1ieq9SHahnPTv7B9EF/cR3VEP8zfBCC1wYQh4AMDuEwPaq4h5zjO1RDB05todWrjtYb3Oo8jPVdT5/BT6axYt9zlJ+zKr0fsZvbSHwmvNNPxZu6xgh0UtzboN0R5u/8j49VY+T3Qn4WGbTyGiNMWaYxihBS4OAQ8AOP2CmJYm7+PARO4mqhpYmE5dvfvIwU5+rqJe9ev6FOFzQ3zdzCuanvPeTk1SFouJErMFiMqZhuXMjhI/5nZ7ZHq2zFAHO4yDnTp9icJaYbkHMAQEPAAuzlFZFmsmBrTnJH5ak/eZB12tq5USK6GfvZ631dAPxCfTG6sO0Pxe2Yev2xQ8xP9DlJ5KRdKygh1ZsEcyjfZaRRn0VlaDpS6rQyu0n5v3zS3gyUs3GB+vluQ4ojq9rXsOACeHgAfAhTkyy+IMC2Lyc/ONA675m2OyBV07Tl6nXg3K5zngYWsPXKJ+TSvm7X28Wy17psRMA8+TVDA8MHuX1R/ziEYdVreb4yAmJ3ntBgtpTHTuT+120PWPC8g/CHgAXJQeWRZnWBAzt/l5dsfeNH3Nw9L7ef5GBTxT6deMRqKGxhqaXU556RbSIJVvRBHXN2QPapLOE80JI7qvzgqZFKuYc8bmUbrB2k8iOvC1+viLBGe1g65/XED+wbB0ABeVU5bF3uSaGiVrF8TMcYi2Fd+b22SE1249ME08OM/3M6rlfZ6qel6m13x+pN1+w616nWMXk20+NovdQgoZXgWpud9Zoj2fau9gKdhhlXMZWn9yo23t5saeJGo5lqhiy6z7sTGP9LNyhz8u3P28uBpkeOyMJzDjOT10m7IeDEvPLEteF8TM7a/k3LoMrAnmMjIlkdlRzrJsXkPDmR6+5+4lefSU0u8nroljtekveEvdQuUbE3n7imyLFxcCa+1jjdy6swqWsK1diyKjg4yGOuNnqR1dW64DGR476r7wL7HWz/I98eKeHwM4Q5bFYQti2vBXMl9geyzaSaNXHxL3/NjWYK5aYGFKyZDE7MqWDPfOyvRwxodHTsmZHw6SZnp/Lu7Nj83qYIGHcit5+REN/i0rGFIO8bZVuQa5d0vV729bu5NlNJBNAntDhseOmR2eol7XKevB8PKSZXHWLjhL9Ui/RyfQ/vOJVK9CcRoXWV0MHefRVOYGVbxOZdIP0gaPImIpib6kXazr40EUTMnZMj/c/cX4+/pkbhVLU6zcE2f1Of3mu+/oBfOgJiOF6IehRLcuUZ7x0PAei3LfL6cJDJ28KN3Zs0ltwgM1lzbhdnAdCHjsZEt0gsV2BDxgj5FLrtwFZ6nLoO9nu+leWqb4etfZm7R6XzxVKV0k237jvVfQ8CvrxdeD/Yi+T29BqZIH+XrkbW1k7g7jTE+xm7WJDkWLeWgOZFa2GFg2nLmZfkoZo50zP7wqK2jRUr4h0YW9Dx8XCVIVDvOCp9MvPU/rrD1wrQkMnby7VM/i+0edB8pZjg+sg4DHTooX8rWpHcBow2vNXyOniwZnUrTIwY7s2u1UCimubqvrcZqGe2cFO7JnvB+9+3iA9yaqeekzorVZj/0yQ6iq5El3pIL0c9We1LVWWVGX82tiWWpz9yqV8c1h/S2evO/M79lHQQ3+PWu19H8DlFWXA2nf2o/UC57amhlWTmDoAhd4vaY4MHI2FbQh4LGT3o1CadW+C5rtAHpyRPeB8jU4IBlUI4O6tWtFE7o00LxoBAcUsOp5udC4XVIs/VOwCs24/x/R1sbzINlDTU91EPaYZ/zDB7HvEMVmfdmF59bxLprzk3G2hUdByZMSck2PXCCsCFAO7TksghzzxU554IOjM8OOusDrXXxvxGwqaEPAYydIgYIzckT3gfI1RFcTZ1/4Id+aj6KIjtMevta/2Y0nigfSh7k8LxcWc60NpRI9TofpP4W30zOFllINv6JE1/N2rHczfSmVvKi45316FKU9b1veqKyjyWVeGx7NyYMctNqNeoHH70pwFAQ8doQUKDgbS11HthTnWvsaWl1NoqD2zjW6lXCWUh/co1JJh0RzOBGtqPQi9YnlfMnDi953+y+IbizO7IhgRyEg4ya9mTiNNmfWp8g89hQX9kyl/Moj3JV8qbBH6sOGomWIen0juqkO/XBYc2oK826/FRZ+PtzuiAyPXjMJ43clOIKhAp6FCxfSvHnz6MqVK1SnTh1asGABNWrUSNdjQgoUnEnivVSb2vNywTx2KSswaW2pq+nQt+Sv0dz08te06T896ZhnNdNFb3yXGjRv0wlqFxUrMjvmOnnvp060n2Iyy1G450XSkxzsJBSsQkEdR4lh5DwVxcH4I6L9+N5tdPmPZBrV6wmR8dFaB8x8ZKcjR3jqPVIKvyvB3gwT8KxatYpGjx5NS5YsocaNG9MHH3xAkZGRFBMTQ4GBGDoIwNrXCKLfjl/VbM+PC+buP36jqh6XydujDHnk4TnCL66l8KcXZJu085hXddGNZfH7dA52lILun6ZFx73pzOmDpgDG1LXHPV+fv0cJtYbRkr2tsq0DlhN71fFwkMqj5Jx9pBTAozJMwPP+++/TkCFDaODAgeIxBz4///wzffnllzRhwgS9Dw/AKboi+ILJ3SPKTALPa2PNhTSn1+BtAX/PpHV+D7uweGi4ze5nrYOVlRnJOsasmpbu1NpvU7ZuLb2kePuTX/oti9tPHT9EazP9LXbtBR1ZQs96ZlA6eVOsVIYOSlVyfc0/T10jR69Llp9dnQB6M0TAk5qaSlFRUTRx4kRTm6enJ3Xo0IF27dql67EB2IscgPCFkFf4trYrYt2IFjYveZJbd0fSqV2aQ8MP+NaniFQLK39r+DmlNt3RmLSTNUlZLGp5unjtEWtj2ZskEXlYSFN9cr8txZduRW9UjKOyB7OXW3MQI6vkoX2s8kSHbHF6N5qT3oeCivpSwm3t7sX4xAf52q1lzbpk+dXVCeAMDBHwXL9+nTIyMigoSJ2W58cnTpzItn9KSoq4yW7dsvyXGoAzyukvc2u6Iviiae2F05qRXZYu6spghzM+zb2OWMzSnMgsRyOiH6dOHupJO83XvIqVytJ838VkbxzsjEsdQm/7fEMBHg9HcV2RimWtvXWFyLN8Q6qYflYV7C1K70btPKPoTc8V4pi3ZuayBpZY7mI9bcpoSFNe7EcnE27TZ3+cpdPX7tq1W8uadcnyo6sTwFm45Vpas2bNooCAANMtJCRE70MCyNe/zPNzxXRLsyD/38/HTV8vPJz7jMac8RmWOoY+SnuadmbUEPdb0+uYtlf3vChqXZSTc5qveXXIbxB5Uzo5Cnc51Un5QnXMTVIWqTIgnJnpnjKdfkuvR4czKlE/r99Ux7zE9z2RwcnNs5UeiACSA5ohrdRrpNljeHpu89xY29UJ4CoMkeEpVaoUeXl5UUKC+i9DfhwcHJxtf+764gJnZYYHQQ+4+tByR0/aFnU+SXSxsDVXylCYd7fsw9DNj8vjclZ2JCOrtuU1vx9V2/n7Yyq+RDEJAdTu0qfZh6J73BddQTl1N+WnV7zXUaWMS6Zj1sqAhJUuQgN2/ztHkAZur+d3iZLKdaIbmUVo8+1QGpasWO/qX2Ur18qXWitruyu15r9pU60UlS1W0OquTgBXYoiAx9fXl+rXr09btmyh7t27i7bMzEzxeOTIkdn29/PzEzcAV5RbXUV+T9pmaeFENv77I1SjTNYsw5zp4G4ZDmo4C6OsUbGltiV893haV+Mpun77INED7WNyRLDDuFaoqueP9Jz3dlFDpGQKQHj25FyKqRtnRBHFEXF+JjmzMi3O7JatG6xp1aaPXGtlXuzNQRM/jyWY/wbciSECHsYZm/79+1ODBg3E3Ds8LP3u3bumUVsARh9a3qtBebF0SX5ftPj56ocWo6g47bWioi8/nGWYRxvJI45eCsugGme/VF3UlaORlMGPyvWTRH++S6XIeXCW5ttKm+hCvbHZAxBeKsLGhUlXpLcT3WAc9PF5aNqqk+bPzZZaq1Uaxd7WzN+D+W/AXRgm4OnVqxddu3aNJk+eLCYerFu3Lm3cuDFbITOAq7PU3THnPw/rYfLb208+Rj0W7bS4PaioHyXcTlEdT41+84ku9KUPVv1C268HmIId3ja5W03KjDpDCSeriHlrnAHXE7Xzzpr5WUvAjQO08+Y9eqdnbfUGXhfr3J82vRYvDromvS2ll4mgGd1r5UvAsSU6wWI7uqcADBTwMO6+0urCAjDaVPx56e54FFr1Hkq9G4WI2o9sx1O+AY0a04DK7I2jx+RtZa4SfdeGKOmc6fvvS95U0MNxxchainneEVmXV7zWiRmczW29W4kWbjtDq/fF0963Oj782VcdSREHvlavhO5TiKhcfSLvQkSnN2V7Ll4JndUsG5Bvnxtlsbc17QDuxlABD4Aj6T0Vvy3dHfkhp0JorvORRxjleKybpxD9nL1gNz+DnTuZvlTE0/b5Y7irqXXxazTbczI1fTCIiqbfyD4UnUis7dVj4V90QJFhG9b6R5rg+132ldDZZ+2ILj4cnr8/s7JpNXTugswv/Fyr9l3QbAfQGy8Rs/98ItWrUJzGRVbX5RgQ8AA46arjzoazN1q4aFnzPXMxrzIA4JXRefFQC+5KPlTYIy3Px/dA8qICHhl5CnZkgbeO0dn0plSLFtCkgt9RY5/TIrMjBzsyZbBj+tm/MpIitFZDH7KVaP/XdGDX77T8YmlTsJPfxeVYdRycVcOZm8UfCmzX2ZumLKmjIeABp6VXd5E1LM1zw+32Ola9zwd3R2Ut80D0rOc2UYfCXTMNmr2Wfed3qz3s4uH6Fu7y6Tg9x+efmjaAOpd9QO2LnMsKki4fJDr9u9XHx8HOo5K7mtiM+/+heqWL0f5b2oFeTsswZPtZ1XuRIuq9SBSXSE3t+DPEqCtwxszONbPZw/kxtzs604OAB5yS3t1Fee3esdf8N/l+PjjbcuM0Uckqos7GlmLpyQmvie4f1pe2Eh3cT3Sr7cNsDlPWs8iPz/5h8bmvSUVF5uP5p5oRKS/SyuNkN07T2rWrqAe/7iO6nFmMyngmaXY1yfy8Pal0UV/VL2xfL6LUDMvTBeT0s3LEiCiMugJnsv98ok3t9oSAB5yOK3QXObL7IN/PB9fRKLuWmo8i6jjNqm9d1zSW6KesYMeE61PkGhXO5nh4aX9zchxRlQ6aWZu5ab21zx8HY8qArHwD2rPjHvW4+egBz6qMdnQxvSR1KnaBYryq0bvX/g3WFLjeYMXQpqr6g9AShcT8Q1rTBbjCZ9cZs4dgXPUqFBfdWFrtjoaAB5yOpaUMuN2Zfhk7qvsgX7vPtOpo+HGNbtZlera/k/s+koWuJbmWZyofc6apOYO86Plhb1n9Xp7r3oMWf7o128R9Pb3+UM12fEMqQiU97lg+TJ4hOrMtbbjtSffTHh6PrKCPpynlbp56tzQL8g/7sxcN27ur0+jZVHBt4yKri5odZZY0sKivLoXLCHgAnLz7IF+7z6K+styeW8CzsDHRrYerstukYAmiUlWJ1r6iCnaYF2VQxKmPiUI1Cn418Pne1Pwt6v5HQ9PEfTzHz9z0PtkWGt3mM4oqeWkH0Dsy64p7rWBHbufMh9bP19K0AI/ys9Ijy+KqGSlwLXvf6ohRWgC2LGXA7e7IYvcZBwlbNYZB5+T+TdvaZfu/Jrp2wpbDJgppSuTlTdcSk6l08mGitS9b3tfG2Yo5AzH46h1aG60OZszXvHojfSSt85qc7fu/S28hgqRCvl50T6sgx4rMjNa0AHnt6tQry6JH8T24p3E6BTlKCHjA6WB4rRXdZ6sbZx8FNfZk7k9UrTPRiQ3a7Tn5farlbZ4+RJkaw8nDWtO4Q6VpXvKY3I9LLna2gacV62lxUMMrlSu7vzjYGZvOmSai6sFFab+FJTPymkWztatTzyyLo4vvAfSEgAecEobX5tB9xvPbaI2C4vbcMj08NDpqqWoiPCrXIKs9p+zOveuWtz85n+in7DOcb06rRfWuf5b7b5kiwdZnqKxYU8ycclFTuftL9kKTChSfeC/bsNlHDbJt6erUM8uCPy7AnSDgAaeF4bU2dv9Y2y3070R4Iujh5Q9yCnaYMjgy1/yNrO/noeOqkV9v0LbbodSKHi4sqlKiCpF/Gdu648xwd9Lnf56lU1e1AwYl5aKmSlyHM7ZTOMXdvCfqC3h5jOZVSjk0yNY7y4I/LsBdIOABcBXynDQBoY/eLcRBSm6BjoyDIs4KmWs59mGwwsPaeaSXYm6fOnvjaMu+etSZNAKmFqOsf/1csjynrmqv72WNf2ITxa1uSABN6VZTddF3VBGxM2RZ8McFuAMPSZJ4dKZbu3XrFgUEBFBycjL5+/vrfTgAuc+dw4tTpt1TdwuNjbHf65utByW6wYZsyfXbui/8SzVRoS3fmxsOSHJawf1RcACkHHbuiCJizIUDYN/rNwIeBDzgCpmdz9tnb6/TN2syP874hLWyadbkPNHqBrNixmbuNvI69A3V9ThLVSJa50tmh83fHKM5ms9e1r7SDIEIgAtfv9GlBeDsOKDQwkHO1eiszM+hb22eNdlm5t1gVs7YLIZuN/wvuTrlWlkA4Ho89T4AAMiFvI6UuYw07VmTOetib5ZmbHbEa+dhXiaekHC5zwxxn1fyWlkA4JoQ8AA4O+4q4uyJ+egoLx/t/XfM1S/rZKndjsW+udntN5xe8/mRmnlFi3t+bK5+hWK5Pk/VoKJi6QiutQEA14MuLQBXwCOgvAtkfV21Y1YQZCmbcmpT1jZ71vNYyjpZarfzkOoFW0/R1hPXsm3njI5yfS3Gj7ldzMr8L14Q9O2uj5mKhqetP6YqWua1fxZue1h4jfWmAFwPMjwAzo5rZbhoecfsrFv0v7MGc0BTNVKfTIulrJNZkMXZEHtnRTjT8+WARqKo+PlGIaptvK6WFvP2tQey1gjrWa+8eD5eK2vOM7XE841oW5mumk1MyEPIkekBcC3I8AA4s9xWN2/9ZlZGR49Mi8bcO3quDyUXFC/fE29q40VEuSvLHLfnVpQsr5XliiugA0B2yPAAOLPcamWszLTYDb9Ond6amR2t9aHsnRUxr+vhbqsrUoBqnytSMVV3Vm5FyXrPhAwA+QMZHgBnZk2tTC6ZFj3ouT6UXNfz37VHKPrybWqSsljU7HA3Fmd2tIIdedZmZ50JGQAeHQIegEdhxcR7j0TO4JitU5XttfixEwQ6zpIV4WAk2L+ACHgYBzl1M0+LBUTrepzOtq5WREhA1nxBFmC9KQDXh4AHIK+snHjvkTlhBic3zpAV2Xvupunr8d4raLj3v8XeRLQ4vRv9E/aqWCy0TkixHIMdGdabAnBtWFoCS0tAfi73MHiLSwQkjqLn+lCPT9lId1IyREZnnd/k7DvgZwXg8my5fqNoGcBFJ95zBRzkyEO9Ha1hxRLivo3nQc3ta1drrAAPAIaFgAfAhSfeA208JH5bTNZEhJZS2Odu3MNcOgBuBAEPQF7oPRwcLDIfEr8js67mftzOc+8AgHtA0TKAGxUTu4PtMVdVj3lEFhcpK4uWF6V3E+2BWBAUwG0g4AF4FE42HByIjl1Ur53F5qT3oU0ZDcWw9FipjGlYuqW5dwDAeBDwAICheHp6aLZzkKOcfye3uXcAwFhQwwMAhmJN1qZD9dK0dkQLhxwPADgHBDwAYCictSnq55XjPiWL+DnseADAOSDgAQDDjdK6nZKR4z7rD11y2PEAgHNAwAMAhmJp4VKle2mZ1HLOFoccDwA4B10DnooVK5KHh4fqNnv2bNU+hw8fppYtW1KBAgUoJCSE5s6dm+151qxZQ9WrVxf71KpVi3755RcHvgsAcCbWLlAan/iAVu3FPDwA7kL3DM/06dPp8uXLpturr76qWiOjU6dOVKFCBYqKiqJ58+bR1KlT6dNPPzXts3PnTurTpw8NGjSIDhw4QN27dxe3o0eP6vSOAMAZFi61xqH4JLsfDwA4B92HpRctWpSCg4M1t3377beUmppKX375Jfn6+lLNmjXp4MGD9P7779PQoUPFPh9++CF17tyZxo0bJx7PmDGDNm/eTB9//DEtWbLEoe8FAJzDhC41KPFuKq3adyHH/XildABwD7pneLgLq2TJkhQRESEyOOnp6aZtu3btolatWolgRxYZGUkxMTGUmJho2qdDhw6q5+R9uN2SlJQUkT1S3gDAWHo3ynmOnWqBhTEPD4Ab0TXD89prr1G9evWoRIkSomtq4sSJoluLMzjsypUrVKlSJdX3BAUFmbYVL15c3Mttyn243ZJZs2bRtGnT7PKeIB/t/5roYhRRufpE9V7U+2jABbu2WlcrRTtOXs+2LTywMG0a3UaX4wIAg2R4JkyYkK0Q2fx24sQJse/o0aOpTZs2VLt2bRo2bBi99957tGDBApGBsScOrJKTk023+Ph4u74e5MFn7Yh+GkkUtTTrnh8D2OjstTua7S+1tK7GBwCMI98zPGPGjKEBAwbkuE9YmPYvm8aNG4surXPnzlF4eLio7UlISFDtIz+W634s7WOpLoj5+fmJGzh5ZkeJH3M7Mj1gJR6BxSOxLBUrozsLwL3ke8BTunRpccsLLkj29PSkwMBA8bhp06b01ltvUVpaGvn4+Ig2LkjmYIi7s+R9tmzZQqNGjTI9D+/D7eCizIMdZTsCHrDSB5tPWtyGYmUA96Nb0TIXFX/wwQd06NAhOnv2rBiR9cYbb9ALL7xgCmaef/55UbDMQ86PHTtGq1atEqOyuCtM9vrrr9PGjRtFdxh3lfGw9X379tHIkSP1emvwqLhmx5Z2AI3Zli/f0u4a9/bMWn4CANyLbgEPdymtXLmSWrduLYabz5w5UwQ8yjl2AgIC6LfffqPY2FiqX7++6C6bPHmyaUg6a9asGS1fvlx8X506dei7776jdevW0eOPP67TO4NHxlkc8+CmXANkd8BqK/dYnlAwPTMrIAIA9+IhSZJEbo6HpXNwxQXM/v7+eh8OyDBKC/Jo6P/20m/Hr1rc/nr7KvRGx3CHHhMA6Hv91n3iQQCLOMhBoAN50L5GkCngqetxmip5XKZYqQwdlKrofWgAoBMEPABgOFyjs2JPHEVeXkLDvdeb2hend6M56X2oTXjWwAgAcB8IeADAkNY9XYDo84fBDuPgp3Cdp8WkhADgXnRfWgIAwC5unNZs7lctw+GHAgD6Q8ADAMZUUrteZ/4BBDwA7ggBDwC4lR0x16nHwr/0PgwAcDAEPABgSJf2/aTZ3trzIB2IT6aO7293+DEBgH4Q8ACAISXdS9Ns9/j3/tTVu2K9LQBwDwh4AMCQvKp11GzfnllXtYgoALgHBDwAYEjhDdrRDwX/o2pblN5NNfkgFhEFcB+YhwcADKtSn3ep++LamjMtR4QEYBFRADeCgAcADI2DHPMlJUa0rUzjIqvrdkwA4HgIeABcAK/uHXv9LlUqVRizBNuAz5mWyqWLOPxYAEBfCHgAnNzsX6NpyY6zpsfDWofRhC41dD0mV/HnqWua7Rw4AoB7QdEygJNndpTBDuPH3A4543O09sAlvQ8DAJwEAh4AF+ySsdQO1p2j7TFXHXosAKA/dGkBODFLXS/oksmdq5wjnvyQ5wPiIfIYNQZgPwh4AJwYFyhzzY6yW2t46zAULj+iNuGB5Ay6L/yLDsYni6+X74mnFXviaN2IFnofFoAhIeABcHJcoBxZMxijtPKpS6td9dJOcQ45syMHOzJ+zO3I9ADkP9TwALgAvkD3rFfeKS7UriItI1OzvUYZf3IGlpa1wHIXAPaBDI+97f+a6GIUUbn6RPVe1PtoANzGpaT7mu0Lt52hjExJ96H9xQv72tQOAI8GAY89fdYuK9hhUUuzbkO26n1UAG6Pa6K4m1DPjJmlyQ8xKSKAfaBLy96ZHSV+zO0AoHthst5D0zECD8CxEPDYy8mNtrUDQL7i7E2PiLLk7CPwlDACD8B+0KVlLwVL2NYOAPnO18vTqYemYwQegOMg4LGX+v2JDvxPux0AHCLxXqpme8WShZwmuODjcJZjATAydGnZS/kGRM1Hqduav5HVDgAO0b5GkGb78DaVHX4sAKAvZHjsqeM0ohrdiG6cJipZBcEOgBNMPljQxxMT+wG4IWR47I2DnDq9EewAOMFK8+x+WqaYzRgA3AsCHgAwpJV7LAc1W6ITHHosAKA/BDwA4FYFy6x4IcxmDOBuEPAAgFsVLLPejVDDA+BuEPAAgCFxYXLdkIBs7ZjcD8A9YZQWABjWuhEtRIEy1+xwNxZndhDsALgnu2V4Zs6cSc2aNaNChQpRsWLFNPeJi4ujrl27in0CAwNp3LhxlJ6ertpn+/btVK9ePfLz86MqVarQsmXLsj3PwoULqWLFilSgQAFq3Lgx7dmzx15vCwBcMNPzab+GNOc/dRDsALgxuwU8qamp9Oyzz9Lw4cM1t2dkZIhgh/fbuXMnffXVVyKYmTx5smmf2NhYsU/btm3p4MGDNGrUKBo8eDBt2rTJtM+qVato9OjRNGXKFNq/fz/VqVOHIiMj6epVfRcGBAAAAOfhIUmSZM8X4CCGA5WkpCRV+6+//kpPPvkkXbp0iYKCsooLlyxZQuPHj6dr166Rr6+v+Prnn3+mo0ePmr6vd+/e4rk2bsxahJMzOg0bNqSPP/5YPM7MzKSQkBB69dVXacKECVYd461btyggIICSk5PJ398/H989AOiNu7QOxSdRnZBimHAQwGBsuX7rVrS8a9cuqlWrlinYYZyZ4YM/duyYaZ8OHTqovo/34XbG2aGoqCjVPp6enuKxvA8AuK/uC/+i8d8foeV74sU9PwYA96RbwHPlyhVVsMPkx7wtp304KLp//z5dv35ddI1p7SM/h5aUlBTxHMobABgvs3MwPlnVxo8xyzKAe7Ip4OEuIg8PjxxvJ06cIGc3a9YskQKTb9wFBgDGYmk2ZcyyDOCebBqWPmbMGBowYECO+4SFhVn1XMHBwdlGUyUkJJi2yfdym3If7qcrWLAgeXl5iZvWPvJzaJk4caIodJZxhgdBD4CxWJpNOebKbYcfCwC4WIandOnSVL169RxvXGxsjaZNm9KRI0dUo6k2b94sgpnHHnvMtM+WLVtU38f7cDvj16pfv75qHy5a5sfyPlp4iDu/jvIGAMZiaTbl8zfv0xurDjj8eADAoDU8PMcODyXne66z4a/5dufOHbG9U6dOIrB58cUX6dChQ2Ko+dtvv00jRowQAQkbNmwYnT17lt58803RVbZo0SJavXo1vfHGG6bX4UzNZ599Joa1R0dHi2Hwd+/epYEDB9rrrQGAC+A5d9qGl9bctvbAJbGaOgC4D7vNtMzz6XAQIouIiBD327ZtozZt2oiuqA0bNogAhbMxhQsXpv79+9P06dNN31OpUiUxLJ0DnA8//JDKly9Pn3/+uRipJevVq5cYxs6vx4XKdevWFUPWzQuZAcD9vNa+Km2Luaa5Lfb6XUxECOBG7D4PjyvAPDwAxsXdV5zRMbf2lWYIeABcnEvMwwMA4Ajze0VQj4iyqjYsIArgfrB4KAC4RdDTr2lF0Y1VqVRhBDsAbggBDwC4BQ5yEOgAuC8EPABgaFhLCwAYAh4AMCxeO0teXoLX01qxJ47WjWih92EBgA5QtAwAhiSvpVXX4zT18PxT3GMtLQD3hQwPABgSd2ON915Bw73Xm9oWp3ejQ/Eh6NoCcEPI8ACAIbUtEqcKdhg/5nYAcD8IeADAkDoG3bGpHQCMDQEPABhTySq2tQOAoSHgAQBjKt+AqPkoVVNMlUF0ILOybocEAPrBWlpYSwvA2C7so/Vb/6Avor3ooJSV3RnWOowmdKmh95EBwCPCWloAAP/ijM6rx8NNwQ5bsuMsHYhL1PW4AMCxEPAAgKEt2HpKs53X1QIA94GABwAMi7M4W09c09zGi4gCgPtAwAMAhrVyj/acO9WDi2AhUQA3g4AHAAzr3A3tbquAgj4OPxYA0BcCHgAwrKJ+3ja1A4BxIeABAMMqWcTPpnYAMC4EPAAAAGB4CHgAwLCCAwrY1A4AxoWABwAMq014oE3tAGBcCHgAAADA8BDwAIBhWZpNGbMsA7gfBDwAYFiWZlPGLMsA7gcBDwAYFs+mzCujKw1vHYZZlgHcEGbfAgBDm9ClBkXWDBbdWJzZQbAD4J4Q8ACA4XGQg0AHwL2hSwsAAAAMDwEPAAAAGB4CHgAAADA8BDwAAABgeAh4AAAAwPAQ8AAAAIDhIeABAAAAw7NbwDNz5kxq1qwZFSpUiIoVK6a5j4eHR7bbypUrVfts376d6tWrR35+flSlShVatmxZtudZuHAhVaxYkQoUKECNGzemPXv22OttAQAAgAuyW8CTmppKzz77LA0fPjzH/ZYuXUqXL1823bp3727aFhsbS127dqW2bdvSwYMHadSoUTR48GDatGmTaZ9Vq1bR6NGjacqUKbR//36qU6cORUZG0tWrV+311gAAAMDFeEiSJNnzBTgjw4FKUlJS9hf38KC1a9eqghyl8ePH088//0xHjx41tfXu3Vs818aNG8Vjzug0bNiQPv74Y/E4MzOTQkJC6NVXX6UJEyZYdYy3bt2igIAASk5OJn9//zy+UwAAAHAkW67futfwjBgxgkqVKkWNGjWiL7/8kpTx165du6hDhw6q/Tl7w+1yFikqKkq1j6enp3gs76MlJSVFnCTlDQAAAIxL17W0pk+fTu3atRN1Pr/99hu98sordOfOHXrttdfE9itXrlBQUJDqe/gxByj379+nxMREysjI0NznxIkTFl931qxZNG3aNDu9KwAAAHA2NmV4uItIq9BYecsp0DA3adIkat68OUVERIjuqzfffJPmzZtH9jZx4kSR/pJv8fHxdn9NAAAAcJEMz5gxY2jAgAE57hMWFpbng+F6nBkzZoguJx6VFRwcTAkJCap9+DH30xUsWJC8vLzETWsf/l5L+Ln5BgAAAO7BpoCndOnS4mYvPBKrePHipmCkadOm9Msvv6j22bx5s2hnvr6+VL9+fdqyZYup8JmLlvnxyJEj7XacAAAA4FrsVsMTFxdHN2/eFPdcZ8PBDOO5dIoUKULr168XmZgmTZqI+XM4kHnnnXdo7NixpucYNmyYGH3FXV0vvfQSbd26lVavXi1Gbsl4SHr//v2pQYMGovD5gw8+oLt379LAgQPt9dYAAADA1Uh20r9/fx5ule22bds2sf3XX3+V6tatKxUpUkQqXLiwVKdOHWnJkiVSRkaG6nl4f97P19dXCgsLk5YuXZrttRYsWCCFhoaKfRo1aiTt3r3bpmNNTk4Wx8b3AAAA4BpsuX7bfR4eV4B5eAAAAFyPS83DAwAAAGBvCHgAAADA8BDwAAAAgOEh4AEAAADDQ8ADAAAAhoeABwAAAAwPAQ8AAAAYHgIeAAAAMDwEPAAAAGB4CHgAAADA8BDwAAAAgOEh4AEAAADDQ8ADAAAAhoeABwAAAAwPAQ8AAAAYHgIeAAAAMDwEPAAAAGB4CHgAAADA8BDwAAAAgOEh4AEAAADDQ8ADAAAAhuet9wEAANjbgbhEir1+lyqVKkwRocX1PhwA0AECHgAwtNm/RtOSHWdNj4e1DqMJXWroekwA4Hjo0gIAQ2d2lMEO48fcDgDuBQEPABgWd2PZ0g4AxoWABwAMi2t2bGkHAONCwAMAhsUFylyzozS8dRgKlwHcEIqWAcDQuEA5smYwRmkBuDkEPABgeBzkINABcG/o0gIAAADDQ8ADAAAAhoeABwAAAAwPAQ8AAAAYHgIeAAAAMDy7BTznzp2jQYMGUaVKlahgwYJUuXJlmjJlCqWmpqr2O3z4MLVs2ZIKFChAISEhNHfu3GzPtWbNGqpevbrYp1atWvTLL7+otkuSRJMnT6YyZcqI1+rQoQOdOnXKXm8NAAAAXIzdAp4TJ05QZmYmffLJJ3Ts2DGaP38+LVmyhP773/+a9rl16xZ16tSJKlSoQFFRUTRv3jyaOnUqffrpp6Z9du7cSX369BHB04EDB6h79+7idvToUdM+HCR99NFH4vn/+ecfKly4MEVGRtKDBw/s9fYAAADAhXhInB5xEA5oFi9eTGfPZi3mx1+/9dZbdOXKFfL19RVtEyZMoHXr1omAifXq1Yvu3r1LGzZsMD1PkyZNqG7duiLA4cMvW7YsjRkzhsaOHSu2JycnU1BQEC1btox69+6d63Fx4BUQECC+z9/f307vHgAAAPKTLddvh9bw8AGVKFHC9HjXrl3UqlUrU7DDODMTExNDiYmJpn24i0qJ9+F2FhsbKwIm5T785hs3bmzaBwAAANybwwKe06dP04IFC+jll182tXGgwpkYJfkxb8tpH+V25fdp7WMuJSVFRIXKGwAAABiXzQEPdzl5eHjkeJO7o2QXL16kzp0707PPPktDhgwhvc2aNUtkgeQbF0sDAACAcdm8lhbXygwYMCDHfcLCHq5OfOnSJWrbti01a9ZMVYzMgoODKSEhQdUmP+ZtOe2j3C638Sgt5T5c56Nl4sSJNHr0aFVXW2hoKDI9AAAALkS+bltVjizZ0YULF6SqVatKvXv3ltLT07NtX7RokVS8eHEpNTXV1DZx4kQpPDzc9Pi5556TnnzySdX3NW3aVHr55ZfF15mZmVJwcLD07rvvmrYnJydLfn5+0ooVK6w6zvj4eD5TuOGGG2644YYbud6Nr+O5sdsoLe7GatOmjRhy/tVXX5GXl5dpm5yV4cxKeHi4GJo+fvx4MdT8pZdeEkPYhw4dahqW3rp1a5o9ezZ17dqVVq5cSe+88w7t37+fHn/8cbHPnDlzxHZ+HZ73Z9KkSWJ+n+PHj4u5e3LDw+c5E1W0aFHRJecqUS13xcXHx2NkGc5HNjgfD+FcqOF8qOF8uPb54BDm9u3bYrS2p2cuVTqSnSxdutRiJKZ06NAhqUWLFiIjU65cOWn27NnZnmv16tVStWrVJF9fX6lmzZrSzz//rNrOWZ5JkyZJQUFB4nnat28vxcTESEbGWSw+l3wPOB/mcD4ewrlQw/lQw/lwn/Ph0Hl4IP9g7iA1nA81nI+HcC7UcD7UcD7c53xgLS0AAAAwPAQ8LsrPz0+sTcb3gPNhDufjIZwLNZwPNZwP9zkf6NICAAAAw0OGBwAAAAwPAQ8AAAAYHgIeAAAAMDwEPAAAAGB4CHic2Pbt2y0u0Lp3716xz7lz5zS37969W/Vca9asoerVq4uZp2vVqkW//PILuaKKFStme688y7YSz7LdsmVL8V55xtC5c+dmex4jnA/+2Q8aNEjMLl6wYEGqXLmyGF2Rmpqq2sedPh9aFi5cKD43/N4aN25Me/bsIaPhBZEbNmwoZosPDAyk7t27U0xMjGofnvne/HMwbNgw1T5xcXFiRvtChQqJ5xk3bhylp6eTq5k6dWq298qfb9mDBw9oxIgRVLJkSSpSpAg988wz2dZsNMq5sPR708PDQ5wDt/ps6D3zIViWkpIiXb58WXUbPHiwVKlSJTG7NIuNjRWzYv7++++q/ZTrk/3999+Sl5eXNHfuXOn48ePS22+/Lfn4+EhHjhyRXE2FChWk6dOnq97rnTt3TNt5dlCecbtv377S0aNHxXpqBQsWlD755BPDnY9ff/1VGjBggLRp0ybpzJkz0o8//igFBgZKY8aMMe3jbp8PcytXrhQztH/55ZfSsWPHpCFDhkjFihWTEhISJCOJjIwUs9vzZ/7gwYPSE088IYWGhqr+b7Ru3Vq8f+XnQDmbLq93+Pjjj0sdOnSQDhw4IP3yyy9SqVKlxPqGrmbKlCliVn7le7127Zpp+7Bhw6SQkBBpy5Yt0r59+6QmTZpIzZo1M+S5YFevXlWdi82bN4vfC9u2bXOrzwYCHhfCF6nSpUuLC775BY0/hJbwAqxdu3ZVtTVu3Ni0AKurBTzz58+3uF1ekJaDRdn48eOzLUhrlPNhjoMWDojd9fNhrlGjRtKIESNMjzMyMqSyZctKs2bNkoyML3D8c9+xY4epjS9qr7/+usXv4YuYp6endOXKFVPb4sWLJX9/f9X/J1cJeOrUqaO5LSkpSQT0a9asMbVFR0eL87Vr1y7DnQstr7/+ulS5cmXTH87u8tlAl5YL+emnn+jGjRs0cODAbNueeuopkWZs0aKF2E9p165d1KFDB1VbZGSkaHdF3IXFqeiIiAiaN2+eKq3K76lVq1bk6+ureq+c3k9MTDTk+VDi6eBLlCjh1p8PGXftRUVFqd4bLy7Ij139vVnzOWDmn4Vvv/2WSpUqJRZenjhxIt27d8+0jc8Jd2cGBQWpPge81MCxY8fI1Zw6dUosKBkWFkZ9+/YVXTKMPxNpaWmqzwV3d4WGhpo+F0Y7F+b/L7755huxULdysWx3+Gx4630AYL0vvvhCfMjKly9vauP+5/fee4+aN28ufpl///33ov9+3bp14iLHrly5ovqgMn7M7a7mtddeo3r16olf5Dt37hT/MS9fvkzvv/++2M7viWtalOT3ztuKFy9uqPOhdPr0aVqwYAG9++67bvv5ULp+/TplZGRovrcTJ06QUWVmZtKoUaPEz5wvXrLnn3+eKlSoIIIArnMbP368+EPghx9+yPFzIG9zJVyrtWzZMgoPDxe/H6ZNmybq+o4ePSreC/9BVKxYMYufeSOdC3Pr1q2jpKQkGjBggNt9NhDw6GDChAk0Z86cHPeJjo5WFdlduHCBNm3aRKtXr1btxxH56NGjTY+5cPHSpUsi8yFf0Ix0PpTvtXbt2uIX18svvyyKNo0yFXpePh8XL16kzp0707PPPktDhgwx1OcDbMOFqHxh/+uvv1TtQ4cONX3Nf62XKVOG2rdvT2fOnBEF70bSpUsX1e8JDoD4gs6/P7nA393/cO7SpYsIbtzts4GARwdjxoxRRddaOA2rtHTpUtGNY81Fiv9zb9682fQ4ODg42wgEfsztrno+lO+Vu7R4NBL/NWfpvTL5/RrtfHAA07ZtW2rWrBl9+umnhvt85BUHe15eXoZ8b5aMHDmSNmzYQH/88YcqE2zpcyBnBvmixufEfASb+f8dV8XZnGrVqon32rFjR9Gtw1kOZZZH+bkw6rk4f/48/f7776bMjdt9NvQuIoLccWEZF6IqR9/khEdyRUREqIpSn3zySdU+TZs2NURR6jfffCOK6W7evKkqWlaOQuKRBOZFy0Y5HxcuXJCqVq0q9e7dW4yksIY7fT64aHnkyJGqouVy5coZrmiZf0dwcTYXZJ88edKq7/nrr79Eoe6hQ4dUhanKEWw8upELUx88eGC3Y3eE27dvi98LH374oalo+bvvvjNtP3HihGbRstHOxZQpU6Tg4GApLS3NLT8bCHhcAA8p5g8fjyQwt2zZMmn58uViG99mzpwpPpg8DFc57Njb21t69913xT78oXfFYcc7d+4UI7R42C0Pw+Zgh0et9evXz7QP/zLjYekvvviiGKLLw5ILFSqUbVi6Ec4HBztVqlSR2rdvL75WDil1x8+HFv75+/n5ifPAQ+6HDh0qhqUrR5sYwfDhw6WAgABp+/btqs/BvXv3xPbTp0+L0Z08BJtH7vEUBmFhYVKrVq2yDT3u1KmT+D+2ceNG8f/L1YYeM/7jkM8Fv1f+fPNwah5GzaPX5GHpPGx/69at4pxwgM83I54LZbAfGhoqRq0qudNnAwGPC+jTp49qjggl/kVeo0YNcVHnaJv/olUOt5StXr1aqlatmpiThOen+PnnnyVXExUVJYZL8y/2AgUKiPf9zjvvZPsLg/8qadGihbjQ8V/zs2fPNuT54HlXOBDWurnj58OSBQsWiF/0/N74/e/evVsyGkufA/6MsLi4OHEBK1GihPh/wYHyuHHjVHOtsHPnzkldunQRc1dxgMCBQ27ZAGfUq1cvqUyZMuJnzr8D+DFf2GX379+XXnnlFZH14f8bPXr0UP2hYKRzIdu0aZP4TMTExKja3emz4cH/6N2tBgAAAGBPmIcHAAAADA8BDwAAABgeAh4AAAAwPAQ8AAAAYHgIeAAAAMDwEPAAAACA4SHgAQAAAMNDwAMAAACGh4AHAAAADA8BDwAAABgeAh4AAAAwPAQ8AAAAQEb3/6Ep29OmCD//AAAAAElFTkSuQmCC", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "max_x = np.max(ref_forces)#plt.plot([-1500,1500], [-1.5,1.5], '--', color='black', alpha=0.25)\n", + "max_y = np.max(ft_forces)\n", + "plt.scatter(ref_forces, pet_mad_forces, s=10, label=f'PET-MAD {np.round(np.mean(np.abs(ref_forces-pet_mad_forces)),2)} meV/A')\n", + "plt.scatter(ref_forces, ft_forces, s=10, label=f'finetuned {np.round(np.mean(np.abs(ref_forces-ft_forces)),2)} meV/A')\n", + "plt.legend()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "mt-env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.5" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} From 0ea8b95e19cd2f7bc43482c5746afee1040acafc Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Thu, 20 Nov 2025 01:55:14 +0100 Subject: [PATCH 02/29] ft example done --- examples/0-beginner/02-fine-tuning-old.py | 198 ++ examples/0-beginner/02-fine-tuning.py | 586 +++-- .../options-ft.yaml} | 0 examples/fine-tuning/correct_composition.py | 2 +- examples/fine-tuning/output.xyz | 2198 ++++++++--------- examples/fine-tuning/test2.ipynb | 336 ++- 6 files changed, 1877 insertions(+), 1443 deletions(-) create mode 100644 examples/0-beginner/02-fine-tuning-old.py rename examples/{fine-tuning/options.yaml => 0-beginner/options-ft.yaml} (100%) diff --git a/examples/0-beginner/02-fine-tuning-old.py b/examples/0-beginner/02-fine-tuning-old.py new file mode 100644 index 0000000000..e3dd2f5b28 --- /dev/null +++ b/examples/0-beginner/02-fine-tuning-old.py @@ -0,0 +1,198 @@ +r""" +.. _fine-tuning: + +Fine-tune a pre-trained model +============================= + +.. warning:: + + This section of the documentation is only relevant for PET model so far. + +This section describes the process of fine-tuning a pre-trained model to +adapt it to new tasks or datasets. Fine-tuning is a common technique used +in machine learning, where a model is trained on a large dataset and then +fine-tuned on a smaller dataset to improve its performance on specific tasks. +So far the fine-tuning capabilities are only available for PET model. + +There is a complete example in :ref:`Fine-tune example `. + +.. note:: + + Please note that the fine-tuning recommendations in this section are not universal + and require testing on your specific dataset to achieve the best results. You might + need to experiment with different fine-tuning strategies depending on your needs. + + +Basic Fine-tuning +----------------- + +The basic way to fine-tune a model is to use the ``mtt train`` command with the +available pre-trained model defined in an ``options.yaml`` file. In this case, all the +weights of the model will be adapted to the new dataset. In contrast to to the +training continuation, the optimizer and scheduler state will be reset. You can still +adjust the training hyperparameters in the ``options.yaml`` file, but the model +architecture will be taken from the checkpoint. + +To set the path to the pre-trained model checkpoint, you need to specify the +``read_from`` parameter in the ``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: "full" # This stands for the full fine-tuning + read_from: path/to/checkpoint.ckpt + +We recommend to use a lower learning rate than the one used for the original training, +as this will help stabilizing the training process. I.e. if the default learning rate is +``1e-4``, you can set it to ``1e-5`` or even lower, using the following in the +``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + learning_rate: 1e-5 + +Please note, that in the case of the basic fine-tuning, the composition model weights +will be taken from the checkpoint and not adapted to the new dataset. + +The basic fine-tuning strategy is a good choice in the case when the level of theory +which is used for the original training is the same, or at least similar to the one used +for the new dataset. However, since this is not always the case, we also provide more +advanced fine-tuning strategies described below. + +Here is the specification for the inputs to pass to the +``architecture.training.finetune`` parameter in case of the basic fine-tuning: + +.. autoclass:: metatrain.pet.modules.finetuning.FullFinetuneHypers + :members: + :undoc-members: + + +Fine-tuning model Heads +----------------------- + +Adapting all the model weights to a new dataset is not always the best approach. If the +new dataset consist of the same or similar data computed with a slightly different level +of theory compared to the pre-trained models' dataset, you might want to keep the +learned representations of the crystal structures and only adapt the readout layers +(i.e. the model heads) to the new dataset. + +In this case, the ``mtt train`` command needs to be accompanied by the specific training +options in the ``options.yaml`` file. The following options need to be set: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: "heads" + read_from: path/to/checkpoint.ckpt + config: + head_modules: ['node_heads', 'edge_heads'] + last_layer_modules: ['node_last_layers', 'edge_last_layers'] + + +The ``method`` parameter specifies the fine-tuning method to be used and the +``read_from`` parameter specifies the path to the pre-trained model checkpoint. The +``head_modules`` and ``last_layer_modules`` parameters specify the modules to be +fine-tuned. Here, the ``node_*`` and ``edge_*`` modules represent different parts of the +model readout layers related to the atom-based and bond-based features. The +``*_last_layer`` modules are the last layers of the corresponding heads, implemented as +multi-layer perceptron (MLPs). You can select different combinations of the node and +edge heads and last layers to be fine-tuned. + +We recommend to first start the fine-tuning including all the modules listed above and +experiment with their different combinations if needed. You might also consider using a +lower learning rate, e.g. ``1e-5`` or even lower, to stabilize the training process. + +Here is the specification for the inputs to pass to the +``architecture.training.finetune`` parameter in case of ``"heads"`` fine-tuning: + +.. autoclass:: metatrain.pet.modules.finetuning.HeadsFinetuneHypers + :members: + :undoc-members: + +.. autoclass:: metatrain.pet.modules.finetuning.HeadsFinetuneConfig + :members: + :undoc-members: + + +LoRA Fine-tuning +---------------- + +If the conceptually new type of structures is introduced in the new dataset, tuning only +the model heads might not be sufficient. In this case, you might need to adapt the +internal representations of the crystal structures. This can be done using the LoRA +technique. However, in this case the model heads will be not adapted to the new dataset, +so conceptually the level of theory should be consistent with the one used for the +pre-trained model. + +What is LoRA? +^^^^^^^^^^^^^ + +LoRA (Low-Rank Adaptation) stands for a Parameter-Efficient Fine-Tuning (PEFT) +technique used to adapt pre-trained models to new tasks by introducing low-rank +matrices into the model's architecture. + +Given a pre-trained model with the weights matrix :math:`W_0`, LoRA introduces +low-rank matrices :math:`A` and :math:`B` of a rank :math:`r` such that the +new weights matrix :math:`W` is computed as: + +.. math:: + + W = W_0 + \frac{\alpha}{r} A B + +where :math:`\alpha` is a regularization factor that controls the influence +of the low-rank matrices on the model's weights. By adjusting the rank :math:`r` +and the regularization factor :math:`\alpha`, you can fine-tune the model +to achieve better performance on specific tasks. + +To use LoRA for fine-tuning, you need to provide the pre-trained model checkpoint with +the ``mtt train`` command and specify the LoRA parameters in the ``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: "lora" + read_from: path/to/pre-trained-model.ckpt + config: + alpha: 0.1 + rank: 4 + +These parameters control the rank of the low-rank matrices introduced by LoRA +(``rank``), and the regularization factor for the low-rank matrices (``alpha``). +By selecting the LoRA rank and the regularization factor, you can control the +amount of adaptation to the new dataset. Using lower values of the rank and +the regularization factor will lead to a more conservative adaptation, which can help +balancing the performance of the model on the original and new datasets. + +We recommend to start with the LoRA parameters listed above and experiment with +different values if needed. You might also consider using a lower learning rate, +e.g. ``1e-5`` or even lower, to stabilize the training process. + +Here is the specification for the inputs to pass to the +``architecture.training.finetune`` parameter in case of ``"lora"`` fine-tuning: + +.. autoclass:: metatrain.pet.modules.finetuning.LoRaFinetuneHypers + :members: + :undoc-members: + +.. autoclass:: metatrain.pet.modules.finetuning.LoRaFinetuneConfig + :members: + :undoc-members: + +Fine-tuning on a new level of theory +------------------------------------ + +If the new dataset is computed with a totally different level of theory compared to the +pre-trained model, which includes, for instance, the different composition energies, or +you want to fine-tune the model on a completely new target, you might need to consider +the transfer learning approach and introduce a new target in the ``options.yaml`` file. +More details about this approach can be found in the :ref:`Transfer Learning +` section of the documentation. +""" diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index e3dd2f5b28..e5977fd39e 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -1,198 +1,492 @@ r""" -.. _fine-tuning: +.. _label_fine_tuning_concept: -Fine-tune a pre-trained model -============================= +Finetuning example +================== .. warning:: - This section of the documentation is only relevant for PET model so far. + Finetuning is currently only available for the PET architecture. -This section describes the process of fine-tuning a pre-trained model to -adapt it to new tasks or datasets. Fine-tuning is a common technique used -in machine learning, where a model is trained on a large dataset and then -fine-tuned on a smaller dataset to improve its performance on specific tasks. -So far the fine-tuning capabilities are only available for PET model. -There is a complete example in :ref:`Fine-tune example `. +This is a simple example for fine-tuning PET-MAD (or a general PET model), that +can be used as a template for general fine-tuning with metatrain. +Fine-tuning a pretrained model allows you to obtain a model better suited for +your specific system. You need to provide a dataset of structures that have +been evaluated at a higher reference level of theory, usually DFT. Fine-tuning +a universal model such as PET-MAD allows for reasonable model performance even if little training +data is available. +It requires using a pre-trained model checkpoint with the ``mtt train`` command and setting the +new targets corresponding to the new level of theory in the ``options.yaml`` file. -.. note:: - Please note that the fine-tuning recommendations in this section are not universal - and require testing on your specific dataset to achieve the best results. You might - need to experiment with different fine-tuning strategies depending on your needs. +In order to obtain a pretrained model, you can use a PET-MAD checkpoint from huggingface + +.. code-block:: bash + wget https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt -Basic Fine-tuning ------------------ +Next, we set up the ``options.yaml`` file. We can specify the fine-tuning method +in the ``finetune`` block in the ``training`` options of the ``architecture``. +Here, the basic ``full`` option is chosen, which finetunes all weights of the model. +All available fine-tuning methods are found in the concepts page +:ref:`Fine-tuning `. This section discusses implementation details, +options and recommended use cases. Other fine-tuning options can be simply substituted in this script, +by changing the ``finetune`` block. + +.. note:: +Since our dataset has energies and forces obtained from reference calculations, different from +the reference of the pretrained model, it is recommended to create a new energy head. +Using this so-called energy variant can be simply invoked by requesting a new target in the options +file. Follow the nomenclature energy/{yourname} -The basic way to fine-tune a model is to use the ``mtt train`` command with the -available pre-trained model defined in an ``options.yaml`` file. In this case, all the -weights of the model will be adapted to the new dataset. In contrast to to the -training continuation, the optimizer and scheduler state will be reset. You can still -adjust the training hyperparameters in the ``options.yaml`` file, but the model -architecture will be taken from the checkpoint. -To set the path to the pre-trained model checkpoint, you need to specify the -``read_from`` parameter in the ``options.yaml`` file: +Furthermore, you need to specify the checkpoint, that you want to fine-tune in +the ``read_from`` option. + +A simple ``options-ft.yaml`` file for this task could look like this: + .. code-block:: yaml architecture: + name: pet training: + num_epochs: 1000 + learning_rate: 1e-5 finetune: - method: "full" # This stands for the full fine-tuning + method: full read_from: path/to/checkpoint.ckpt + training_set: + systems: + read_from: dataset.xyz + reader: ase + length_unit: angstrom + targets: + energy/ft: + quantity: energy + read_from: dataset.xyz + reader: ase + key: energy + unit: eV + forces: + read_from: dataset.xyz + reader: ase + key: forces + stress: + read_from: dataset.xyz + reader: ase + key: stress + + test_set: 0.1 + validation_set: 0.1 + +In this example, we specified generic but reasonable ``num_epochs`` and ``learning_rate`` +parameters. The ``learning_rate`` is chosen to be relatively low to stabilise +training. -We recommend to use a lower learning rate than the one used for the original training, -as this will help stabilizing the training process. I.e. if the default learning rate is -``1e-4``, you can set it to ``1e-5`` or even lower, using the following in the -``options.yaml`` file: +.. warning:: -.. code-block:: yaml + Note that in ``targets`` we use the PET-MAD ``energy`` head. This means, that there won't be a new head + for the new reference energies provided in your dataset. This can lead to bad performance, if the reference + energies differ from the ones used in pretraining (different levels of theory, or different electronic structure + software used). In future it is recommended to create a new ``energy`` target for the new level of theory. + Find more about this in :ref:`Transfer-Learning ` - architecture: - training: - learning_rate: 1e-5 -Please note, that in the case of the basic fine-tuning, the composition model weights -will be taken from the checkpoint and not adapted to the new dataset. -The basic fine-tuning strategy is a good choice in the case when the level of theory -which is used for the original training is the same, or at least similar to the one used -for the new dataset. However, since this is not always the case, we also provide more -advanced fine-tuning strategies described below. +We assumed that the pre-trained model is trained on the dataset ``dataset.xyz`` in which +energies are written in the ``energy`` key of the ``info`` dictionary of the +energies. Additionally, forces and stresses should be provided with corresponding keys +which you can specify in the ``options.yaml`` file under ``targets``. +Further information on specifying targets can be found in the :ref:`data section of the Training YAML Reference +`. -Here is the specification for the inputs to pass to the -``architecture.training.finetune`` parameter in case of the basic fine-tuning: +.. note:: -.. autoclass:: metatrain.pet.modules.finetuning.FullFinetuneHypers - :members: - :undoc-members: + It is important that the ``length_unit`` is set to ``angstrom`` and the ``energy`` ``unit`` is ``eV`` in order + to match the units of your reference data. -Fine-tuning model Heads ------------------------ +After setting up your ``options-ft.yaml`` file, you can then simply run: -Adapting all the model weights to a new dataset is not always the best approach. If the -new dataset consist of the same or similar data computed with a slightly different level -of theory compared to the pre-trained models' dataset, you might want to keep the -learned representations of the crystal structures and only adapt the readout layers -(i.e. the model heads) to the new dataset. +.. code-block:: bash + mtt train options-ft.yaml -In this case, the ``mtt train`` command needs to be accompanied by the specific training -options in the ``options.yaml`` file. The following options need to be set: +You can check finetuning training curves by parsing the ``train.csv`` that is written by ``mtt train`` +""" -.. code-block:: yaml +# %% +# +import matplotlib.pyplot as plt +import numpy as np - architecture: - training: - finetune: - method: "heads" - read_from: path/to/checkpoint.ckpt - config: - head_modules: ['node_heads', 'edge_heads'] - last_layer_modules: ['node_last_layers', 'edge_last_layers'] +# %% +# +csv_path = 'outputs/2025-11-19/18-36-04/train.csv' +with open(csv_path, "r") as f: + header = f.readline().strip().split(",") + f.readline() # skip units row +# Build dtype +dtype = [(h, float) for h in header] -The ``method`` parameter specifies the fine-tuning method to be used and the -``read_from`` parameter specifies the path to the pre-trained model checkpoint. The -``head_modules`` and ``last_layer_modules`` parameters specify the modules to be -fine-tuned. Here, the ``node_*`` and ``edge_*`` modules represent different parts of the -model readout layers related to the atom-based and bond-based features. The -``*_last_layer`` modules are the last layers of the corresponding heads, implemented as -multi-layer perceptron (MLPs). You can select different combinations of the node and -edge heads and last layers to be fine-tuned. +# Load data as plain float array +data = np.loadtxt(csv_path, delimiter=",", skiprows=2) -We recommend to first start the fine-tuning including all the modules listed above and -experiment with their different combinations if needed. You might also consider using a -lower learning rate, e.g. ``1e-5`` or even lower, to stabilize the training process. +# Convert to structured +structured = np.zeros(data.shape[0], dtype=dtype) +for i, h in enumerate(header): + structured[h] = data[:, i] -Here is the specification for the inputs to pass to the -``architecture.training.finetune`` parameter in case of ``"heads"`` fine-tuning: +r""" +Now, let's plot the learning curves. +""" +# %% +# +training_energy_RMSE = structured["training energy/ft RMSE (per atom)"] +training_forces_MAE = structured["training forces[energy/ft] MAE"] +validation_energy_RMSE = structured["validation energy/ft RMSE (per atom)"] +validation_forces_MAE = structured["validation forces[energy/ft] MAE"] + +fig, axs = plt.subplots(1, 2, figsize=(12, 5)) + +axs[0].plot(training_energy_RMSE, label="training energy/ft RMSE (per atom)") +axs[0].plot(validation_energy_RMSE, label="validation energy/ft RMSE (per atom)") +axs[0].set_xlabel("Epochs") +axs[0].set_ylabel("energy / meV") +axs[0].legend() +axs[1].plot(training_forces_MAE, label="training forces[energy/ft] MAE") +axs[1].plot(validation_forces_MAE, label="validation forces[energy/ft] MAE") +axs[1].set_ylabel("force / meV/A") +axs[1].set_xlabel("Epochs") +axs[1].legend() +plt.tight_layout() +plt.show() -.. autoclass:: metatrain.pet.modules.finetuning.HeadsFinetuneHypers - :members: - :undoc-members: +r""" +You can see that the validation loss still decreases, however, for the sake of brevity of this exercise +we only finetuned for 25 epochs. As further check for how well your fine-tuned model performs on a dataset +of choice, we can check the parity plots for energy and force (see :ref:`Parity plots `) +For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. +Using ``mtt eval`` we can simply run: -.. autoclass:: metatrain.pet.modules.finetuning.HeadsFinetuneConfig - :members: - :undoc-members: +.. code-block:: bash + mtt eval model.pt options-eval.yaml -o output-ft.xyz +and reader the energy in the xyz header. Another possibility is to load your fine-tuned model ``model.pt`` +as metatomic model and evaluate energies and forces with ase. +""" -LoRA Fine-tuning ----------------- +# %% +# +from metatomic.torch.ase_calculator import MetatomicCalculator +targets = ase.io.read("/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz", format='extxyz', index=':') +calc_ft = MetatomicCalculator('model.pt', variants={"energy": "ft"}) + +e_targets = np.array( + [frame.get_total_energy() / len(frame) for frame in targets] +) # target energies +f_targets = np.array( + [frame.get_forces().flatten() for frame in targets] +).flatten() # target forces + +for frame in targets: + frame.set_calculator(calc_ft) + +e_predictions = np.array( + [frame.get_total_energy() / len(frame) for frame in targets] +) # predicted energies +f_predictions = np.array( + [frame.get_forces().flatten() for frame in targets] +).flatten() # predicted forces + +# %% +# +fig, axs = plt.subplots(1, 2, figsize=(12, 5)) + +# Parity plot for energies +axs[0].scatter(e_targets, e_predictions, label='FT') +axs[0].axline((np.min(e_targets), np.min(e_targets)), slope=1, ls="--", color="red") +axs[0].set_xlabel("Target energy / meV") +axs[0].set_ylabel("Predicted energy / meV") +min_e = np.min(np.array([e_targets, e_predictions])) - 2 +max_e = np.max(np.array([e_targets, e_predictions])) + 2 +axs[0].set_title("Energy Parity Plot") + +# Parity plot for forces +axs[1].scatter(f_targets, f_predictions, alpha=0.5, label='FT') +axs[1].axline((np.min(f_targets), np.min(f_targets)), slope=1, ls="--", color="red") +axs[1].set_xlabel("Target force / meV/Å") +axs[1].set_ylabel("Predicted force / meV/Å") +min_f = np.min(np.array([f_targets, f_predictions])) - 2 +max_f = np.max(np.array([f_targets, f_predictions])) + 2 +axs[1].set_title("Force Parity Plot") + +fig.tight_layout() +plt.show() -If the conceptually new type of structures is introduced in the new dataset, tuning only -the model heads might not be sufficient. In this case, you might need to adapt the -internal representations of the crystal structures. This can be done using the LoRA -technique. However, in this case the model heads will be not adapted to the new dataset, -so conceptually the level of theory should be consistent with the one used for the -pre-trained model. +r""" +Further fine-tuning examples can be found in the +`AtomisticCookbook `_ +""" -What is LoRA? -^^^^^^^^^^^^^ -LoRA (Low-Rank Adaptation) stands for a Parameter-Efficient Fine-Tuning (PEFT) -technique used to adapt pre-trained models to new tasks by introducing low-rank -matrices into the model's architecture. -Given a pre-trained model with the weights matrix :math:`W_0`, LoRA introduces -low-rank matrices :math:`A` and :math:`B` of a rank :math:`r` such that the -new weights matrix :math:`W` is computed as: -.. math:: - W = W_0 + \frac{\alpha}{r} A B -where :math:`\alpha` is a regularization factor that controls the influence -of the low-rank matrices on the model's weights. By adjusting the rank :math:`r` -and the regularization factor :math:`\alpha`, you can fine-tune the model -to achieve better performance on specific tasks. -To use LoRA for fine-tuning, you need to provide the pre-trained model checkpoint with -the ``mtt train`` command and specify the LoRA parameters in the ``options.yaml`` file: -.. code-block:: yaml - architecture: - training: - finetune: - method: "lora" - read_from: path/to/pre-trained-model.ckpt - config: - alpha: 0.1 - rank: 4 - -These parameters control the rank of the low-rank matrices introduced by LoRA -(``rank``), and the regularization factor for the low-rank matrices (``alpha``). -By selecting the LoRA rank and the regularization factor, you can control the -amount of adaptation to the new dataset. Using lower values of the rank and -the regularization factor will lead to a more conservative adaptation, which can help -balancing the performance of the model on the original and new datasets. - -We recommend to start with the LoRA parameters listed above and experiment with -different values if needed. You might also consider using a lower learning rate, -e.g. ``1e-5`` or even lower, to stabilize the training process. - -Here is the specification for the inputs to pass to the -``architecture.training.finetune`` parameter in case of ``"lora"`` fine-tuning: - -.. autoclass:: metatrain.pet.modules.finetuning.LoRaFinetuneHypers - :members: - :undoc-members: - -.. autoclass:: metatrain.pet.modules.finetuning.LoRaFinetuneConfig - :members: - :undoc-members: - -Fine-tuning on a new level of theory ------------------------------------- - -If the new dataset is computed with a totally different level of theory compared to the -pre-trained model, which includes, for instance, the different composition energies, or -you want to fine-tune the model on a completely new target, you might need to consider -the transfer learning approach and introduce a new target in the ``options.yaml`` file. -More details about this approach can be found in the :ref:`Transfer Learning -` section of the documentation. + + + + + + + + + + + + +""" +How to prepare data for training +================================ + +.. attention:: + + This tutorial is showing how to finetune a pretrained model on a new level of theory. + All you need is a model, such as the universal model PET-MAD and a dataset in xyz + format with reference energies (and forces, stress if wanted). + + +For the small datasets (<10k structures), you can simply provide an XYZ file or an ASE +database to ``metatrain``, and it will handle the data loading for you. Large datasets +(>10k structures) may not fit into the GPU memory. In such cases, it is useful to +pre-process the dataset, save it to disk and load it on the fly during training. + +In this tutorial, we will show how to prepare data for training using three different +formats. You can choose the one that best fits your needs. + +We start by importing the necessary packages. """ + +# %% +# +import subprocess +from pathlib import Path + +import ase.io +import numpy as np +import torch +from metatensor.torch import Labels, TensorBlock, TensorMap +from metatomic.torch import NeighborListOptions, systems_to_torch + +from metatrain.utils.data.writers import DiskDatasetWriter +from metatrain.utils.neighbor_lists import get_system_with_neighbor_lists + + +# %% +# Create a XYZ training file (small datasets) +# ------------------------------------------- +# +# First, we will show how to create a XYZ file with fields corresponding to the target +# properties. On modern HPC systems, this format is suitable for datasets up to around +# 1M structures. As an example, we will use 100 structures from a file read by ASE_. +# Since files from reference calculations may be located in different directories, we +# first create a list of all path that we want to read from. Here, for simplicity, we +# assume that all files are located in the same directory. +# +# .. _ASE: https://ase-lib.org/ + +filelist = 100 * ["qm9_reduced_100.xyz"] + +# %% +# +# We will now read the structures using the ASE package. Check the ase documentation for +# more details on how to read different file formats. Instead of creating the ``atoms`` +# object by reading from disk, you can also create an +# :class:`ase.Atoms` object containing the chemical ``symbols``, ``positions``, the +# ``cell`` and the periodic boundary conditions (``pbc``) by hand using its constructor. +# +# .. hint:: +# +# If a property is not read by the :func:`ase.io.read` function, you can add custom +# scalar properties to the ``info`` dictionary. Vector properties (e.g. forces) can be +# added to the ``arrays`` dictionary. Tensor properties (e.g. stress) must +# be flattened before adding them to the ``arrays`` dictionary. + +frames = [] +for i, fname in enumerate(filelist): + atoms = ase.io.read(fname, index=i) + + n_atoms = len(atoms) + # scalar + atoms.info["U0"] = -100.0 + # vector + atoms.arrays["forces"] = np.zeros((n_atoms, 3)) + # tensor + atoms.arrays["my_tensor"] = np.zeros((n_atoms, 3, 3)).reshape(n_atoms, 9) + + frames.append(atoms) + +ase.io.write("data.xyz", frames) + +# %% +# +# .. note:: +# +# The names of the added properties (like, ``U0``, etc.) must be referenced correctly +# in the ``options.yaml`` file. +# +# Create a ``DiskDataset`` (large datasets) +# ----------------------------------------- +# +# In addition to the systems and targets (as above), we also save the neighbor +# lists that the model will use during training. We first create the writer object that +# will write the data to a zip file. + +disk_dataset_writer = DiskDatasetWriter("qm9_reduced_100.zip") + +# %% +# +# Then we loop over all structures, convert them to the internal torch format using +# :func:`metatomic.torch.systems_to_torch`, compute the neighbor lists using +# :func:`metatrain.utils.neighbor_lists.get_system_with_neighbor_lists` and write +# everything to disk using the writer's ``write()`` method. + +for i, fname in enumerate(filelist): + atoms = ase.io.read(fname, index=i) + + system = systems_to_torch(atoms, dtype=torch.float64) + system = get_system_with_neighbor_lists( + system, + [NeighborListOptions(cutoff=5.0, full_list=True, strict=True)], + ) + energy = TensorMap( + keys=Labels.single(), + blocks=[ + TensorBlock( + values=torch.tensor([[atoms.info["U0"]]], dtype=torch.float64), + samples=Labels( + names=["system"], + values=torch.tensor([[i]]), + ), + components=[], + properties=Labels("energy", torch.tensor([[0]])), + ) + ], + ) + disk_dataset_writer.write([system], {"energy": energy}) + +disk_dataset_writer.finish() + +# %% +# +# Alternatively, you can also write the whole dataset at once, which might be more +# efficient (but also potentially run into memory issues). We use the same ``frames`` +# that we created above. + +disk_dataset_writer = DiskDatasetWriter("qm9_reduced_100_all_at_once.zip") + +systems = systems_to_torch(frames, dtype=torch.float64) +systems = [ + get_system_with_neighbor_lists( + system, + [NeighborListOptions(cutoff=5.0, full_list=True, strict=True)], + ) + for system in systems +] +energy = TensorMap( + keys=Labels.single(), + blocks=[ + TensorBlock( + values=torch.tensor( + [frame.info["U0"] for frame in frames], dtype=torch.float64 + ).reshape(-1, 1), + samples=Labels.range("system", len(frames)), + components=[], + properties=Labels("energy", torch.tensor([[0]])), + ) + ], +) + +disk_dataset_writer.write(systems, {"energy": energy}) +disk_dataset_writer.finish() + +# %% +# +# The dataset is saved to disk. You can now provide it to ``metatrain`` as a +# dataset to train from, simply by replacing your ``.xyz`` file with the newly created +# zip file (e.g. ``read_from: qm9_reduced_100.zip``). +# +# Create a ``MemmapDataset`` (large datasets, parallel filesystems) +# ----------------------------------------------------------------- +# +# If your dataset is large and you are using a parallel filesystem (e.g. on an HPC +# cluster), it is recommended to use a ``MemmapDataset`` instead of a ``DiskDataset``. +# The ``MemmapDataset`` stores the data inside memory-mapped numpy arrays instead of a +# zip file. Reading from this format avoids I/O bottlenecks, but it does not support +# spherical targets or storing neighbor lists. +# +# As an example, we will use 100 structures from a dataset of carbon structures. The +# numpy arrays must be saved inside a directory, using the following format. + +structures = ase.io.read("carbon_reduced_100.xyz", index=":") + +root = Path("carbon_reduced_100_memmap/") +root.mkdir(exist_ok=True) + +ns_path = root / "ns.npy" +na_path = root / "na.npy" +a_path = root / "a.bin" +x_path = root / "x.bin" +c_path = root / "c.bin" +e_path = root / "e.bin" +f_path = root / "f.bin" +s_path = root / "s.bin" + +ns = len(structures) +na = np.cumsum(np.array([0] + [len(s) for s in structures], dtype=np.int64)) +np.save(ns_path, ns) +np.save(na_path, na) + +a_mm = np.memmap(a_path, dtype="int32", mode="w+", shape=(na[-1],)) +x_mm = np.memmap(x_path, dtype="float32", mode="w+", shape=(na[-1], 3)) +c_mm = np.memmap(c_path, dtype="float32", mode="w+", shape=(ns, 3, 3)) +e_mm = np.memmap(e_path, dtype="float32", mode="w+", shape=(ns, 1)) +f_mm = np.memmap(f_path, dtype="float32", mode="w+", shape=(na[-1], 3)) +s_mm = np.memmap(s_path, dtype="float32", mode="w+", shape=(ns, 3, 3)) + +for i, s in enumerate(structures): + a_mm[na[i] : na[i + 1]] = s.numbers + x_mm[na[i] : na[i + 1]] = s.get_positions() + c_mm[i] = s.get_cell()[:] + e_mm[i] = s.get_potential_energy() + f_mm[na[i] : na[i + 1]] = s.arrays["force"] + s_mm[i] = -s.info["virial"] / s.get_volume() + +a_mm.flush() +x_mm.flush() +c_mm.flush() +e_mm.flush() +f_mm.flush() +s_mm.flush() + +# %% +# +# The dataset is saved to disk. You can now provide it to ``metatrain`` as a +# dataset to train from, simply by specifying the newly created +# directory as the path from which to read the systems +# (e.g. ``read_from: carbon_reduced_100_memmap/``). +# +# For example, you can use the following options file: +# +# .. literalinclude:: options-memmap.yaml +# :language: yaml + +# Here, we run training as a subprocess, in reality you would run this from the command +# line as ``mtt train options-memmap.yaml``. +subprocess.run(["mtt", "train", "options-memmap.yaml"], check=True) diff --git a/examples/fine-tuning/options.yaml b/examples/0-beginner/options-ft.yaml similarity index 100% rename from examples/fine-tuning/options.yaml rename to examples/0-beginner/options-ft.yaml diff --git a/examples/fine-tuning/correct_composition.py b/examples/fine-tuning/correct_composition.py index 0725f97754..525da4f9fc 100644 --- a/examples/fine-tuning/correct_composition.py +++ b/examples/fine-tuning/correct_composition.py @@ -95,7 +95,7 @@ def correct_dataset_self_energy( energy_key=energy_key, forces_key=forces_key, ) -Collapse + diff --git a/examples/fine-tuning/output.xyz b/examples/fine-tuning/output.xyz index c6bf7ea0be..ef84c8256d 100644 --- a/examples/fine-tuning/output.xyz +++ b/examples/fine-tuning/output.xyz @@ -1,1100 +1,1100 @@ 9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.296875 pbc="F F F" -H 0.16712676 -1.19985032 0.84958249 -0.34768462 0.93143964 -1.23263550 -H -0.93496192 -0.92263609 -0.68150204 0.69150072 -0.02409494 0.23706463 -H -1.75179350 0.29946017 1.28426456 -0.45814559 -0.05736767 0.45860717 -H -0.20725261 1.35456109 1.05486238 -0.31540418 0.09517035 -0.02042282 -H -1.47331512 1.17441297 -0.27787521 -0.35002947 0.57175308 -0.46441463 -H 1.05895495 -0.40161255 -1.43156576 -0.67217284 -0.53492552 -2.68112016 -C -0.17406277 -0.48797864 0.01855790 -3.93995953 -0.82812601 2.51578140 -C -0.98570275 0.68695664 0.58412528 2.98706865 -1.86519051 -1.15529799 -O 1.06846392 -0.16863939 -0.50269055 2.40482664 1.71134162 2.34243798 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.609375 pbc="F F F" -H 1.18129134 0.88525915 -0.17645317 -2.68012691 -1.83227003 1.08750999 -H 0.17896233 0.92701423 1.19442391 0.00006378 -1.03105617 -0.84359890 -H -0.96660519 1.58609307 -1.40722394 0.45578569 0.17031293 -0.10168538 -H -1.02901304 -0.11620693 -1.33654571 -0.04354860 -2.76466656 -1.95257819 -H -1.95838618 0.69792765 -0.11042000 1.33163846 -0.14860688 -0.52657443 -H 0.22355606 -1.66335166 0.81210607 -3.13283038 -1.75734997 1.37690580 -C 0.22927937 0.34043264 0.22884318 -1.27874339 6.31723499 -2.50829101 -C -0.98169100 0.72626406 -0.70885265 2.02727580 0.03837985 5.68451023 -O 0.71408975 -0.94681150 0.42485929 3.32048559 1.00802231 -2.21619773 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.7421875 pbc="F F F" -H -0.16287301 -0.64302266 -1.31618953 0.18289365 -0.22431231 0.16623947 -H 1.27993143 0.23446093 -0.84324062 0.48386398 -0.04576823 0.24359706 -H -0.15128420 1.86927974 0.33956012 1.11451590 1.54517651 1.39352131 -H -0.73139244 1.33792961 -1.27271819 -0.61369157 0.79050386 -1.11394382 -H -1.58192611 0.89916372 0.35305250 -1.34410703 -0.39184806 0.91699731 -H 0.47292662 -1.91071820 0.44558433 -1.35968435 8.83594513 1.44210136 -C 0.28678676 -0.08054401 -0.47353047 -1.51794267 2.36279941 -2.50970554 -C -0.66671067 1.10165906 -0.21085352 1.86085653 -3.46930552 -1.37413609 -O 0.34024510 -0.87922674 0.65828067 1.19329572 -9.40319061 0.83532888 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.5625 pbc="F F F" -H 0.73682141 0.60933280 1.20367754 -0.16406734 -0.50774550 -0.46292648 -H 0.20738342 -1.18308222 1.05047297 0.19118695 2.43803144 -1.30101085 -H -1.69259262 0.49096048 1.31016600 0.13927446 0.10443789 -0.26687551 -H -1.30606592 1.32318795 -0.23431621 -0.06766778 1.26365817 -0.70306206 -H -1.70920885 -0.40667254 -0.34700012 0.82787633 1.58861530 1.18314350 -H 1.35608721 0.56051379 -0.94232261 -0.87383181 -0.71883404 0.55457133 -C 0.23183474 -0.12985821 0.52582657 -1.13727653 -1.14816654 1.18940699 -C -1.18366456 0.38676775 0.31135696 1.10076141 -3.71372843 -0.42465448 -O 0.86614728 -0.28079090 -0.75703090 -0.01625563 0.69373196 0.23140757 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.75390625 pbc="F F F" -H -0.87935394 -0.15919401 -1.21730030 2.45230031 1.41559601 2.26751328 -H -0.10909584 1.41295636 -0.83407068 0.15342553 -2.89384508 1.30111170 -H -0.93711597 1.02779722 1.56785154 0.51279926 -1.11719394 -1.05010831 -H -2.14823914 -0.25472394 0.62550139 6.06047678 1.87467360 1.21588922 -H -0.83256197 -0.75066757 1.49935627 0.74470448 -0.76800513 0.43103427 -H 1.10102761 -1.19816208 -0.86612535 -0.93457144 1.51903355 1.01219463 -C -0.16215552 0.30163890 -0.42246819 -5.39597178 0.48859659 -0.20652416 -C -1.01965809 0.11629742 0.87294358 -3.43811011 0.11475940 -5.25413370 -O 1.12685263 -0.31875229 -0.38700783 -0.15505368 -0.63361537 0.28302309 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" -H 0.46401241 0.79285848 -1.38125646 -0.73996359 -1.18469644 3.71969986 -H 0.20788686 1.53876960 0.19087164 0.03129752 -2.58706951 -0.81106794 -H -1.77791131 0.57126886 -1.11048698 1.83296108 -2.48733616 3.87453294 -H -1.43207002 -1.09946346 -0.58902216 0.39533311 2.37297678 1.24851227 -H -1.94568193 0.23901528 0.70762861 0.98866034 -0.37734646 -0.54819286 -H 1.07884097 -1.25289726 0.08899116 -0.73230088 -3.24740577 -2.14500737 -C 0.16051447 0.47118190 -0.27603519 -1.89453053 1.45418656 -2.02583194 -C -1.29449856 -0.01470279 -0.19208422 1.43358183 1.28746724 -4.76668119 -O 1.06572139 -0.39251262 0.48328918 -1.31503916 4.76922369 1.45403636 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" -H 0.25646645 -0.70603085 1.24814153 1.40112805 -0.84313434 1.97550213 -H -0.74156523 -1.30415916 0.04132189 -0.62607372 -1.82836485 -0.82085073 -H -1.84240460 0.32768947 1.12246835 0.76725852 0.54576766 -0.44338641 -H -0.47651708 1.63510585 0.74587178 0.38987124 1.04222465 0.35527596 -H -1.64336371 0.94310844 -0.38378704 -0.03548983 0.22892725 -0.21588781 -H 0.96245444 0.67635882 -0.73651159 0.95480323 1.64017820 -0.75084162 -C -0.07542610 -0.45712149 0.25290406 0.00599277 -0.41956770 -0.28634933 -C -0.96684676 0.68763745 0.47179201 -3.23156595 0.80195904 0.60732126 -O 1.00191438 -0.27218050 -0.67238706 0.37407571 -1.16798997 -0.42078340 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.125 pbc="F F F" -H -1.16740370 -0.04642054 -1.04643285 -0.31112427 -0.16715170 -0.28773522 -H -0.41837057 1.37343276 -0.37195045 -0.07235827 2.74295521 -0.64302039 -H -1.21933401 0.63701469 1.72605324 -1.07063949 0.62925303 0.69797730 -H -0.76561308 -1.04364443 1.48839176 -0.53576708 -2.05428433 0.49262416 -H 0.40770981 0.37763062 1.55269790 3.74663067 1.38704824 2.19489932 -H 1.52310145 -0.22711024 -0.23440266 -1.00856709 -0.31034029 -1.68090200 -C -0.40725085 0.31780532 -0.30939537 1.81956506 -4.66306925 4.54995537 -C -0.49867448 -0.02438477 1.23740935 -1.68804133 1.13842201 -7.91684771 -O 0.78332508 -0.28782979 -0.89285743 -0.87969816 1.29716694 2.59304929 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.38671875 pbc="F F F" -H -1.08428407 -0.69356513 -0.54554743 -1.97205019 -2.77081323 -1.01784515 -H -0.78964877 1.07738078 -0.63811547 1.22346187 -2.77100134 0.89562136 -H -1.42217708 0.37218922 1.59026265 -2.98655772 0.57566893 0.65978718 -H -0.31052443 -0.61642474 1.86346364 0.80879712 -2.03633428 0.64504713 -H 0.14669883 0.96785182 1.68382132 1.77382183 1.78483534 0.62583655 -H 1.53006959 0.12554468 -0.63059956 4.43784475 2.92183399 2.82917047 -C -0.39506549 0.04273486 -0.23225658 -3.60053086 6.38515425 -6.29931927 -C -0.44644767 0.21672186 1.17279291 1.27347386 0.34995192 5.79922295 -O 0.75323790 -0.27254370 -0.91542000 -0.95826125 -4.43929577 -4.13752079 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33618.84765625 pbc="F F F" -H 0.26198381 1.46392727 -0.13934629 0.24436840 2.81388474 -0.75553292 -H 1.01269734 0.46978894 1.13741493 0.20929170 0.02951759 0.14804292 -H -1.73269761 0.88549674 1.13283801 3.67843032 -6.87208176 -2.82144189 -H -1.63732576 -0.53755265 -0.24255852 0.57550752 0.38616601 2.14063025 -H -1.20171094 -0.82079589 1.52365041 0.17682794 -0.43889982 0.08741748 -H 0.26375070 0.03176322 -1.59627581 4.82666969 -3.72983551 5.23463154 -C 0.29654172 0.50469100 0.28007993 -6.23288202 -11.29475403 -2.42541862 -C -1.14907515 -0.11796465 0.69799167 4.36075211 10.75592232 -2.10255003 -O 0.83102578 -0.38444224 -0.84862334 -7.83896542 8.35008144 0.49422145 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1171875 pbc="F F F" -H 1.18544424 0.47993553 -0.77193564 2.17156649 -0.04663647 -1.84691656 -H 0.21616322 1.49827003 0.28010052 -0.06675325 0.95988911 0.19060051 -H -1.54437828 0.79530865 -1.46921134 -0.14434324 0.88494068 -0.56633890 -H -0.93680513 -0.97794425 -1.18058586 0.19339824 0.31255192 -0.36233857 -H -1.69286156 -0.21725281 0.02235908 1.69874787 1.16474462 -2.85428333 -H 0.85485768 -0.10103213 1.66994977 -0.21708490 0.98881149 0.36565450 -C 0.31831759 0.49814430 -0.15661292 -1.44922578 -2.16462135 3.26774812 -C -0.96531028 0.09022651 -0.83965904 -1.80784738 -2.62506223 4.41284704 -O 0.60643798 -0.53484958 0.83920366 -0.37845796 0.52538192 -2.60697269 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.85546875 pbc="F F F" -H 0.58942014 0.56850415 1.45765340 -0.04835612 0.41246775 -0.08182752 -H 0.19084583 -0.97177398 1.11895347 -0.01947723 1.20470726 -0.40931511 -H -1.91754603 -0.63864160 0.32633665 -0.48713568 0.19230425 0.06060284 -H -1.74687612 1.20677948 0.04724915 -1.49526787 3.21316671 0.36879641 -H -0.99806798 0.04567495 -1.06048417 -1.41410577 0.44179636 0.15849340 -H 1.44465923 0.56652415 -0.77008480 0.99429321 2.81978798 -0.66270220 -C 0.14530499 0.03149213 0.59344125 -4.59730053 -1.41945708 -3.20647049 -C -1.32273293 0.23833993 -0.01808530 9.28754139 -4.55561543 1.21381128 -O 1.03739238 -0.25161076 -0.50245267 -2.22019053 -2.30915689 2.55861139 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3671875 pbc="F F F" -H -1.43890595 -0.04261626 0.04499329 0.47831377 -0.23226632 -0.29800189 -H -0.27171803 -0.73808193 -1.24139941 0.16436586 -0.02012688 -0.04909626 -H -0.74988008 1.96914649 -0.40386763 -1.32609630 0.98823178 0.03643717 -H 0.84527570 1.63080645 0.40630284 -1.76473534 -0.89895499 -1.77232480 -H 0.72931486 1.31501126 -1.24821329 1.44149566 -0.09903219 -1.91841578 -H -0.25795770 -1.04518569 1.39416111 0.20764872 0.46215463 -0.33547312 -C -0.37672150 -0.16038448 -0.29537192 -3.37310982 -0.34813100 -1.33488584 -C 0.07656428 1.25944448 -0.39901713 2.75303411 1.21787465 4.18630600 -O 0.29732707 -1.01976323 0.58729970 1.41908300 -1.06974971 1.48545468 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.19921875 pbc="F F F" -H -0.48917454 -1.31430459 -0.63255769 -0.04279408 -2.38270092 -0.45017940 -H -0.79148257 0.47502047 -1.23857665 2.39359498 -3.69981194 2.98927546 -H -1.98997390 0.15442517 1.07170773 -0.97655654 -0.25754479 -0.02212115 -H -0.46969858 -0.22659287 1.73313308 0.38132977 -0.73458117 0.98771471 -H -0.69232571 1.32907271 0.98433238 -0.22944243 0.41595778 0.24940303 -H 1.41693759 0.47579589 0.31310838 0.15290356 -0.59900945 -0.77625513 -C -0.27858835 -0.28003755 -0.43222728 -6.41604662 6.43738890 -1.92422366 -C -0.90491611 0.25323355 0.85648638 1.37515461 0.10761064 -1.65157235 -O 1.07837689 -0.03625684 -0.45904917 3.36185741 0.71269071 0.59795856 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.00390625 pbc="F F F" -H -0.57660764 -1.28615212 -0.67026657 0.48601240 1.21646714 0.48379114 -H -0.75700259 0.52706623 -1.19368887 1.08788133 -2.00524259 1.70841420 -H -2.05342436 0.33616307 0.81875616 0.67538410 -0.14107814 0.14585720 -H -0.80510265 -0.44272026 1.68974471 1.18901634 -4.10647774 4.84680367 -H -0.61162323 1.22955155 1.03502202 0.61815304 1.61295223 0.68514425 -H 1.21938944 0.41082615 -1.21379507 0.20461284 1.52444100 -2.19305730 -C -0.29376757 -0.20132971 -0.40779039 -1.19221950 0.14661300 -4.16950321 -C -0.92128670 0.19647111 0.88363361 -2.22167706 3.36323071 -4.63012838 -O 1.13788557 -0.04525437 -0.38655707 -0.84716374 -1.61090577 3.12267923 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12109375 pbc="F F F" -H -1.45666134 0.27539563 -0.23977017 -2.81238508 0.41668689 0.33304352 -H -0.18851714 -0.13814463 -1.42816246 0.11108537 -0.35619903 -1.59313536 -H 1.37903249 0.85525727 -0.02389291 4.22078514 -0.98180556 -0.34395298 -H 0.14404508 2.16390276 -0.55387473 0.43801704 -1.71338451 1.12238646 -H 0.29274240 1.62288308 1.07114100 -0.32860214 0.97779661 2.66412830 -H 0.31242073 -1.01058650 1.09121060 0.83363146 0.26485533 2.41019249 -C -0.40961096 0.09678593 -0.38593292 0.86891782 -6.82947540 1.07785690 -C 0.39610326 1.21004820 0.07991633 -1.42494297 5.24577618 -2.01025939 -O -0.02035437 -1.21855426 0.23497656 -1.90650678 2.97574878 -3.66025996 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" -H -1.40103173 -0.13505770 -0.41215083 -4.83240891 0.15994957 0.52296680 -H -0.27410343 -0.61390245 -1.43780744 0.69781482 -1.74048209 -3.70349240 -H -0.38000351 1.89837229 -1.01944435 0.13622628 -0.26726422 0.33175576 -H 0.02660654 1.71996737 0.73190868 0.08278510 -0.33888721 -0.29458073 -H 1.11514616 1.17495286 -0.68345934 1.64167380 0.02189320 -0.42990041 -H 0.25925905 -1.81175506 0.55349338 -0.13569565 -2.45233202 -1.33221292 -C -0.36176115 -0.23418257 -0.45732576 4.19191933 1.66803241 3.68076658 -C 0.11360337 1.19645298 -0.27366450 -1.67389297 -0.41850197 0.23367064 -O 0.22743806 -0.86311722 0.69159895 -0.10842115 3.36759186 0.99102676 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.32421875 pbc="F F F" -H 0.12549745 -0.81275684 1.31667602 0.13047875 0.04680361 0.65484887 -H -0.43211240 -1.28015578 -0.37668005 0.05301539 -0.18600467 0.15726250 -H -1.95687532 -0.12698744 0.68508166 1.30837715 1.52014685 -0.44069386 -H -1.00999308 1.56854260 0.69893193 0.70078152 0.82898062 0.41746894 -H -1.39264739 0.59538698 -0.77898324 -0.36746958 0.55750889 -2.02108908 -H 1.89682686 -0.56092387 -0.39668989 0.15008307 -0.78923774 0.73344517 -C -0.11985849 -0.45706087 0.29021525 10.06281185 -5.30766010 -2.94092512 -C -1.10381448 0.53410500 0.26175055 -7.30131388 2.79393101 1.70440340 -O 1.09300745 -0.01906781 -0.48670262 -4.73676491 0.53553164 1.73527956 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.08984375 pbc="F F F" -H -0.55100876 0.46864763 1.32674229 0.12886980 0.24026731 1.49449170 -H -1.48063993 -0.09782450 0.03319797 0.31644666 -0.37026680 0.27790004 -H 1.00153518 0.78096861 -0.87854838 3.75974274 -0.98752284 -1.06208742 -H -0.58962625 1.22183335 -1.59806418 0.17295480 0.01595201 0.17970866 -H 0.26847246 2.13686275 -0.26591361 0.21409246 1.13154662 0.61772186 -H 0.52794570 -1.48228931 -0.44396493 1.03178775 -1.89792478 -5.43255520 -C -0.40748036 0.06664690 0.32158297 -3.15057611 3.44065571 -2.21198511 -C 0.04143735 1.14246356 -0.66572517 -3.34814024 -0.95201445 0.30327928 -O 0.32659316 -1.09854233 0.37341666 0.87482232 -0.62069273 5.83352613 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.6328125 pbc="F F F" -H -1.29843020 0.09349653 -0.88897395 1.07739651 0.19056007 0.45090368 -H -0.20631646 1.42827153 -0.37998226 -0.16490173 -0.77929103 -0.35598698 -H -1.28088272 0.61956853 1.67600596 -2.94433355 2.58351326 1.66298151 -H -0.67936277 -1.18203092 1.55888116 0.01860589 2.59623718 -0.68222231 -H 0.42137581 0.27026337 1.64237225 -1.81941366 -0.74258196 0.31115508 -H 1.50165856 -0.25831732 -0.31734824 3.26969051 -0.00512889 2.56191921 -C -0.35239583 0.33550456 -0.29272151 -0.35800678 -2.63625717 7.05767822 -C -0.59609610 -0.05046819 1.27183282 6.78268290 -2.38338256 -9.92921734 -O 0.80910885 -0.27525795 -0.94234145 -5.86172009 1.17633152 -1.07721055 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.37109375 pbc="F F F" -H -0.75846219 -0.56169814 -1.22063255 0.46364880 0.84660822 1.20057523 -H -0.30803147 1.06693804 -1.12660706 -0.02478381 -1.13078964 1.06112003 -H -2.03356838 0.50760913 0.84039348 -1.44621921 0.32361943 -0.42077285 -H -0.88343853 -0.55045128 1.44501543 1.00619555 -7.62452126 4.17707348 -H -0.50618756 1.05407560 1.55373943 1.98722970 2.76730967 2.11183214 -H 1.78728974 0.22241502 -0.66641653 -1.75358737 -0.37511587 0.81232649 -C -0.29512057 0.13737315 -0.46254405 4.08597088 -1.62296057 1.51490843 -C -0.96674252 0.32626507 0.94126081 1.57700849 3.79114747 -10.45716190 -O 1.11746168 -0.45769385 -0.41137609 -5.89546299 3.02470279 0.00010026 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.90234375 pbc="F F F" -H -0.16238759 -0.29204977 -1.54135478 -0.21726635 0.59099501 1.77689576 -H 0.01395808 1.27701700 -0.97584826 -0.35230720 -1.23527753 0.82935876 -H -1.13453579 0.40057608 1.57855725 0.23429029 -0.86010307 -1.99984097 -H -2.24132657 0.38641247 0.39500764 1.14703202 -0.23322731 -0.38294435 -H -1.37281930 -1.13865924 0.88505614 0.50228226 0.25136960 -0.45365858 -H 1.64828968 0.41912824 0.62695152 -2.67798328 -1.96221924 -2.55476737 -C -0.12391654 0.24248832 -0.53370512 0.50806808 -1.76984644 3.52706742 -C -1.23675740 -0.08723224 0.55098224 4.01338768 2.29771900 -1.79609728 -O 1.22606266 -0.18294607 -0.07397582 -3.15750289 2.92058992 1.05398643 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.61328125 pbc="F F F" -H 1.18522012 0.75022686 -0.56905675 -0.70145893 -0.74582988 0.83656663 -H 0.36007804 0.98931378 0.97492576 -0.07486069 0.53679788 0.89988780 -H -1.60870159 -0.21907967 -0.95537585 2.17815614 2.19646573 0.47039798 -H -1.40063167 1.47192204 -0.35662329 -0.47954741 0.66549605 0.54376465 -H -0.53552669 0.83509481 -1.82974923 1.24472129 0.42722097 -3.17461514 -H 1.20629954 -0.87749004 1.28879678 -5.34137249 -0.21409956 -4.50435066 -C 0.35854247 0.33911768 0.11066212 -0.41306436 4.54372978 -4.37278175 -C -0.83230513 0.66430324 -0.83230567 -0.86542225 -4.90058374 4.50453281 -O 0.40556428 -0.93920463 0.63289976 4.45284891 -2.50919676 4.79659700 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" -H -0.96895874 -1.15301418 -0.42260045 1.17992616 2.10905290 0.29272479 -H -0.82961071 0.68455696 -0.88079149 -0.23313192 0.81187189 -0.66262013 -H -1.60691571 0.60881203 1.21545899 0.29633522 0.11118935 0.12160505 -H -0.31842718 -0.49409530 1.77308285 0.26394448 0.26858658 -0.14042389 -H 0.06271647 1.27020657 1.35827374 1.77737665 2.15150237 0.29447666 -H 0.94542575 -0.75902021 -1.54296327 -0.65048361 0.12582701 0.64915186 -C -0.43329865 -0.12509464 -0.27172554 -4.29452229 -4.28942108 -3.05161929 -C -0.50242823 0.39572436 1.09704947 -1.96851432 -1.66515219 2.82784653 -O 0.87347472 -0.21317428 -0.71409506 3.62906981 0.37654346 -0.33114153 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.15625 pbc="F F F" -H -0.29628962 -0.32103932 -1.50281620 0.23064882 -0.25323069 -0.06434637 -H -0.24729978 1.33316052 -0.77163368 0.61548173 -1.61773133 -0.04382075 -H -0.87933195 0.41591176 1.54130971 -1.06127679 -1.20772231 -2.04466438 -H -2.11039352 0.32653284 0.27006689 -3.10523868 1.20878065 -1.07805109 -H -1.22548616 -1.06085610 0.99257886 -0.13058177 -2.50415206 0.73515266 -H 1.35120046 0.16748156 0.78340483 0.62196493 1.40042472 3.50801373 -C -0.09294194 0.21072149 -0.53944302 -5.78188705 2.27475190 1.60610080 -C -1.17567503 -0.08729610 0.54222989 6.80268240 3.03276992 0.51753783 -O 1.16695869 -0.14700343 -0.08480363 1.80820560 -2.33389091 -3.13592219 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3359375 pbc="F F F" -H 0.85842335 1.22324252 -0.64460319 -0.25979060 0.03768244 0.29925495 -H -0.56571144 1.37254965 0.55200738 0.35300237 0.19972602 -0.02387118 -H -1.64957333 0.22926788 -1.49773276 0.78301626 -0.32666755 0.34649789 -H -0.22974102 -1.09378541 -1.14870799 -0.82613623 0.07288581 -0.45874363 -H -1.84406853 -0.55146861 -0.20795874 1.08677518 0.13109624 -0.68387860 -H 0.94222301 -1.13518190 0.39994305 0.72602117 -2.65044761 -1.10502684 -C 0.06361980 0.66513759 -0.06713187 -0.82895958 -4.47140837 0.05643636 -C -0.89972144 -0.28371578 -0.78908390 0.68282962 2.00535154 1.72469437 -O 0.78436536 -0.28923795 0.80321926 -1.71675777 5.00178146 -0.15536326 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.06640625 pbc="F F F" -H 0.42029527 0.22366452 1.44236302 -0.07627222 -0.72581840 -1.49261498 -H -0.24677067 -1.20701206 0.73995024 -0.28650674 -2.43447018 0.27625346 -H -1.98016524 0.12836680 0.95041645 0.72770762 0.50931895 -1.13307583 -H -1.00314903 1.55975533 0.29201344 0.11670978 0.94236100 -0.20511776 -H -1.61402631 0.30245927 -0.88922310 0.17034543 0.00272086 -0.28336781 -H 1.89227045 -0.00039372 -0.26726195 2.42331815 1.33263874 1.82234144 -C 0.06867869 -0.22905464 0.44813383 -1.06912732 3.84194565 1.99797082 -C -1.24597704 0.49773687 0.15119752 1.72528958 -2.27112627 1.40586889 -O 1.04321575 -0.26522294 -0.59281331 -3.73146391 -1.19757068 -2.38825822 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.21875 pbc="F F F" -H 0.57753938 -0.26042020 1.41340101 -0.64805347 -0.25326931 -1.08883142 -H -0.27683425 -1.50087607 0.48117980 -0.34794980 -0.74956006 -0.03595861 -H -1.86274266 0.88068789 1.09261739 0.65917557 -0.40575564 -0.22998738 -H -0.58468473 1.52003384 0.06669663 0.45449135 1.18934309 -0.14728594 -H -1.74729121 0.32289174 -0.61050183 1.52859306 0.53362048 2.20337081 -H 1.48275793 -0.91336626 -0.67675930 -0.87364799 0.66085958 0.19056641 -C 0.06372580 -0.45638248 0.41100752 -1.66942835 2.88513350 1.92746520 -C -1.07560325 0.58837265 0.31051540 0.20576012 -3.64836574 -2.17950964 -O 0.91145670 -0.10226297 -0.65294045 0.69105995 -0.21200576 -0.63982916 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.93359375 pbc="F F F" -H -0.25585398 -1.03632641 1.07314396 -0.00602546 0.65227485 -0.74059534 -H -0.77967870 -1.14611816 -0.56945521 -0.45866188 -0.14486629 -0.39140236 -H -1.97674453 0.80225354 0.71465719 -1.41823292 -0.63842380 0.47093177 -H -0.64576894 1.70500934 1.01874352 -0.12045044 -1.73992109 -1.45139003 -H -0.91359609 1.51285481 -0.62021315 0.34901768 0.80883062 -1.89419138 -H 1.16701567 -0.95816040 -1.11972165 -0.72468984 1.64730954 1.71790838 -C -0.26523197 -0.46226433 0.09997404 2.37466955 1.99572182 0.51496106 -C -0.99919581 0.90011054 0.26352081 4.01873112 -2.08701777 1.82194400 -O 1.16362643 -0.38419241 -0.30419451 -4.01435804 -0.49390745 -0.04816604 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.43359375 pbc="F F F" -H 0.20445351 -1.53505337 -0.12321536 0.12152981 -0.05780309 0.14876838 -H 0.41599274 -0.46118268 -1.46591413 -0.09722543 0.06688397 2.14291406 -H -1.18378043 0.99134552 -1.06359684 -0.27841663 -0.40414321 0.78653657 -H -1.84124374 -0.60614139 -0.80138808 -0.84064227 -0.46831751 -0.15380690 -H -1.68752778 0.50120062 0.62117720 -0.75706512 0.52841461 1.41458583 -H 0.56513238 0.02962640 1.36828303 0.09201632 0.01855948 0.96821296 -C 0.13261892 -0.43456978 -0.32241401 4.21123219 -2.22933817 -2.84094810 -C -1.19489312 0.14205341 -0.29432109 -2.44814014 2.34407163 -2.04795170 -O 1.01957810 0.28754804 0.55525231 -0.00328849 0.20167211 -0.41831091 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.30078125 pbc="F F F" -H -1.15255105 -0.80605322 -0.67457312 -0.01699801 0.39702788 0.08776750 -H -0.72916615 0.96278405 -0.73110938 -3.94857502 15.80963516 -6.15552425 -H -1.26416278 0.60009325 1.75935268 -0.68152279 0.34754509 0.07189643 -H -0.25271109 -0.87838936 1.66185737 -0.18262646 0.62253714 -0.35206580 -H 0.40672261 0.71343213 1.53775632 1.62221813 1.18895364 0.48842490 -H 0.80594969 -0.27244100 -1.75085461 -0.10131255 0.47254282 5.50670815 -C -0.51099074 0.08440843 -0.37623459 5.05514431 -16.49248886 9.38342285 -C -0.42901123 0.13832743 1.18980730 -0.69836885 -2.31262350 -4.30372620 -O 0.84330410 -0.18742503 -0.72429711 -1.04795909 -0.03312838 -4.72690344 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.4453125 pbc="F F F" -H 0.28117040 0.48689410 1.44914973 -0.06247500 -0.56024790 -0.88792497 -H -0.44996205 -0.97132635 1.03857696 -0.84903252 -2.36208034 1.21786904 -H -1.83529460 1.21679926 0.50771284 1.34811735 -1.14512062 -1.91607380 -H -0.59785068 1.20040977 -0.86691761 6.09656191 6.77932692 -7.13394117 -H -1.57004511 -0.22645447 -0.79064667 -0.93762749 -0.87698829 -1.02738452 -H 1.53072619 -1.21630752 0.08712911 -1.54101396 2.04720974 -0.95194823 -C -0.03789052 -0.12904899 0.53733647 -1.99703407 4.72340202 -0.78278095 -C -1.14513528 0.62950736 -0.26427460 -3.64664030 -6.79759693 11.28625298 -O 1.05442691 -0.40665731 -0.29475999 1.58914459 -1.80790436 0.19593233 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12109375 pbc="F F F" -H 0.70759362 -0.22505045 1.36650395 0.73773754 0.01404932 0.62103999 -H -0.32090962 -1.56152749 0.50151855 2.11577463 5.06819630 -0.03649223 -H -1.62646937 0.62286812 1.28691816 -2.12651396 -0.21556149 2.78366828 -H -0.47739837 1.63607633 0.43398061 0.19139290 1.00710154 0.40225673 -H -1.48565733 0.61152148 -0.54880685 0.15342802 0.15665992 1.66988659 -H 0.66572851 0.58987671 -1.31679964 0.88475788 -3.09831762 1.49142790 -C 0.11291688 -0.42155442 0.46595931 -2.75312853 -5.03512430 -1.07667625 -C -0.94537801 0.64604902 0.46316415 1.20742047 -0.62005132 -4.75092411 -O 0.78469825 -0.27406678 -0.80605656 -0.41086885 2.72304821 -1.10418701 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0078125 pbc="F F F" -H 0.36418876 1.50456190 -0.23429354 0.69801915 1.17284644 -0.48469138 -H -0.04207305 0.57852268 1.23642313 -0.07811728 0.23054101 3.23068094 -H -1.40144312 -1.00705230 -0.05008134 -0.29464608 -0.91335642 0.33976120 -H -2.30105805 0.59875572 0.04136978 3.30468154 -1.63269520 -0.83649385 -H -1.27712023 -0.11432985 -1.45005703 -0.26652554 0.52887291 3.22126198 -H 1.36141944 -0.63316274 -0.79066598 -0.34556198 0.35568336 0.05944553 -C 0.12351968 0.52936840 0.19523905 -6.91873789 -2.02211499 -4.37532091 -C -1.30288196 0.03852862 -0.28853747 3.16804242 3.29628086 -1.28018761 -O 1.09293020 -0.48483136 0.14861730 0.73284572 -1.01605773 0.12554418 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.10546875 pbc="F F F" -H 0.94871104 1.01927137 -0.39721227 -0.03215727 -0.00481543 -0.17790416 -H -0.35526747 1.28168476 0.74868745 -0.31471953 0.14119983 0.06932880 -H -1.13887060 0.88277948 -1.56589007 -0.23178501 0.49865645 -0.41777843 -H -0.27646637 -0.59700257 -1.64931500 5.05191946 -5.65474415 -5.70148039 -H -1.73773634 -0.36601809 -0.66943944 -3.16003966 -1.52867603 1.51452947 -H 0.90034258 -0.12765154 1.65699685 0.86318296 2.82581663 4.57660770 -C 0.03339877 0.53794837 0.01346894 6.80802059 0.67517340 7.81188107 -C -0.78692800 -0.01136788 -1.00135088 -5.78724098 3.73900986 -0.03588188 -O 0.67014253 -0.52725697 0.85979623 -3.19718027 -0.69162047 -7.63930416 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.890625 pbc="F F F" -H 0.22916575 1.41569042 0.44614145 0.80009651 2.21600056 0.15221745 -H -1.12284422 0.41232899 0.91093326 -0.46033591 0.10303857 -0.03115574 -H -1.10187125 0.81171310 -1.68894887 -1.53301644 1.99181294 -1.29151857 -H 0.46448976 0.13545559 -1.62410295 -0.24199927 0.00313416 -0.42253014 -H -0.96376854 -0.94121331 -0.97089940 -0.24571967 -0.00258893 -0.46940076 -H 1.39545250 -0.09077843 1.34398985 -4.11316824 -2.22261667 -3.49733591 -C -0.23563977 0.46778148 0.22748408 1.29657769 -1.07319927 6.24481630 -C -0.53416508 0.08521438 -1.12589574 1.15473247 -3.82280350 -3.54934072 -O 0.64708698 -0.52504575 0.77415448 3.34283280 2.80722284 2.86424851 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.078125 pbc="F F F" -H -0.73682725 0.55571479 1.26492059 -0.75647235 1.47332966 3.52371979 -H -1.54332459 -0.12344463 -0.17249043 -0.58698714 0.14689712 0.13824335 -H 1.21174181 0.83667338 -0.54035479 -0.21942726 0.81644994 -0.41997385 -H -0.03730540 1.01513660 -1.73960245 -0.44495788 -0.04035727 -1.82434583 -H -0.02866895 2.23016834 -0.39262196 0.34192979 -3.67410564 -0.88737655 -H 0.58475548 -1.33138335 -0.57564455 -1.99866462 1.25609159 10.56123257 -C -0.57441497 0.16182739 0.30095145 8.40778351 -10.27660084 -3.74500322 -C 0.13210376 1.07962012 -0.67352748 0.13219488 2.92150998 3.94974780 -O 0.36660522 -1.13256133 0.41550365 -4.87539911 7.37678480 -11.29624367 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.14453125 pbc="F F F" -H 0.32139108 -0.95888156 1.21450186 0.48096207 -0.69982970 1.57707274 -H -0.39804986 -1.37739444 -0.41399473 -0.48110554 -0.98531055 -0.52267611 -H -2.00497770 0.14030634 0.84993494 2.22796822 1.14635718 -1.52685690 -H -0.73508245 1.48899257 0.87678057 -1.01044464 -2.08952713 -1.51304257 -H -1.32684398 0.85840696 -0.79243344 -0.13684396 0.06569362 0.20989396 -H 1.63384819 0.32923028 0.09341360 3.36955333 2.10462213 3.97113490 -C -0.09571760 -0.59442294 0.28625640 3.56216335 4.58542061 -4.16246748 -C -1.06952918 0.55295402 0.25207269 -0.90293241 0.30965579 3.27971697 -O 1.03279340 0.00075515 -0.51929623 -7.10931969 -4.43708181 -1.31277573 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.13671875 pbc="F F F" -H -1.23230088 -0.52594817 -0.70793939 0.43392330 -0.27681917 0.15080459 -H 0.41058499 -0.21906830 -1.43216097 -0.87210459 -0.52648318 0.95765209 -H -0.92515790 1.57437003 0.73965973 0.69535482 0.11960447 -0.38940090 -H 0.89952755 1.66259050 0.35145551 -1.01247740 0.22758085 -0.14545923 -H -0.50358069 1.85722530 -0.96413308 0.40919477 0.06252819 1.10209668 -H 1.06998205 -0.60181046 0.69109905 -1.94275594 -2.66810369 -0.05968457 -C -0.19384325 -0.17031370 -0.46934348 0.34866109 7.94677067 -0.30016157 -C -0.12267477 1.35978937 -0.02174776 -0.72309935 -7.02411652 -2.37526464 -O 0.25524592 -1.12910867 0.45194605 2.66330361 2.13903856 1.05941772 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" -H -0.43288380 -0.38977265 -1.45652080 0.21601188 0.36410195 0.40140024 -H -0.03413373 1.24986458 -0.64353704 0.48513955 3.08702946 -0.51504385 -H -1.75877416 -0.89336735 0.80072796 -0.11683016 -0.45648041 -0.09633240 -H -0.59195274 0.05092175 1.63597941 0.04600206 -0.07980724 0.55650342 -H -1.87612832 0.87303221 0.81193322 -0.32311660 0.55354393 -0.08315144 -H 1.30356264 -1.09482408 0.02770553 -0.42858797 -3.71280193 0.99737144 -C -0.15129527 0.21845165 -0.55981994 -3.22836733 -5.76592636 8.59606266 -C -1.18861985 0.04205427 0.73048514 7.18764973 0.74132258 -7.89940166 -O 1.21939266 -0.18279462 -0.20222241 -3.83790112 5.26901770 -1.95740819 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.953125 pbc="F F F" -H 1.13300955 0.46708715 0.76276177 3.36875081 0.22339928 1.14650035 -H -0.69293243 0.74699223 1.08534276 0.30620462 -0.33307630 0.65020758 -H 0.81821704 1.58546543 -1.18012428 2.63934803 1.46659184 -0.95695710 -H -0.41650033 0.35037977 -1.65941322 -0.13111284 -0.38320991 -1.15311217 -H -0.83827835 1.72227383 -0.72785312 -0.93406075 1.02250695 -0.21800539 -H -0.93724251 -1.35253322 0.02550396 2.13660955 0.03228167 0.86670965 -C 0.13193168 0.27056357 0.51267606 -4.44313335 0.24533612 -6.65241146 -C -0.02753328 1.02095842 -0.88691866 -1.19212914 -5.18725681 7.06290531 -O -0.01961037 -1.19137013 0.38764867 -1.75047779 2.91342664 -0.74583626 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0859375 pbc="F F F" -H -1.35410333 0.15580469 -0.56703180 0.00811103 0.09867347 -0.49478555 -H 0.00708233 -0.33904868 -1.52004504 0.63777715 -0.25791880 -1.24229920 -H 1.41723835 1.15369153 0.62089342 -1.59576464 0.17782797 -1.03893507 -H 0.30983561 2.15927219 -0.39181197 -0.13467360 3.63186288 -2.55889082 -H -0.38479862 1.41134012 0.92181057 -0.09674594 0.81441879 0.61434811 -H -0.49144906 -0.97018695 1.16530800 2.92877531 -2.07613325 -5.28551197 -C -0.25569388 0.04113370 -0.51850736 -0.59216559 -3.09195232 2.79960394 -C 0.36085185 1.24940217 0.13458653 2.07206249 -4.08639669 3.49958181 -O -0.04774451 -1.19385588 0.27377376 -3.22737670 4.78961849 3.70688772 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3984375 pbc="F F F" -H 0.39011398 1.42051613 0.08234655 1.74700761 2.88114023 -0.31210047 -H -0.98318678 0.49512902 1.04312587 0.32513756 0.43035060 -0.17955975 -H -1.52198565 0.49669540 -1.60572958 -0.51069283 0.57079518 -0.04524439 -H 0.03796958 -0.06017435 -1.86905956 -0.48247305 0.16916281 0.36805046 -H -1.14365590 -1.06083190 -0.96041214 -0.22249874 0.10380596 -0.17729640 -H 0.76708996 -1.24367571 0.27008238 0.86624801 3.14780545 2.63789606 -C -0.17745320 0.53985602 0.23570947 -0.20385367 -4.70956135 2.18712664 -C -0.71980190 -0.03127981 -1.03826523 0.82683825 -0.99400991 -1.03787172 -O 0.82808119 -0.38488355 0.79396963 -2.34571266 -1.59948945 -3.44100046 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.36328125 pbc="F F F" -H -0.54345185 0.22554527 -1.35897672 0.27367780 -0.11464736 0.55938125 -H 0.95295197 -0.61634153 -0.99714202 -0.52467048 0.48796505 0.35969940 -H 1.09730756 1.11496437 1.13151896 0.21474755 -0.20652087 0.70461178 -H 1.27167261 1.68991268 -0.49499664 0.78202444 0.34556225 -0.63966608 -H -0.29732364 1.92211413 0.31727564 -1.35328293 0.71250671 0.34476453 -H 0.03565761 -1.70729828 0.60264438 -1.75804746 2.34911394 -0.78344810 -C 0.12377619 -0.05006449 -0.49853149 -1.73470998 -2.86586332 1.01280606 -C 0.53937793 1.23905921 0.17655660 -0.10893594 -2.43114233 -0.33771876 -O -0.65644586 -1.05828607 0.29208407 4.20919704 1.72302592 -1.22043014 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1015625 pbc="F F F" -H 0.63984674 -0.33131149 1.36907017 -0.69006675 0.08384509 -0.65734589 -H -0.25640482 -1.52531207 0.54915756 0.11921325 1.50650167 -0.24018037 -H -1.91048372 0.52203596 0.86645591 -2.71634674 -0.31644309 2.52101469 -H -0.58462781 1.48523593 0.19299345 1.30946350 3.00712657 0.17312936 -H -1.59812438 0.46765384 -0.85814345 -0.41286319 -0.10498179 -0.64052260 -H 1.30631530 -0.90080100 -0.93371820 0.73909223 -4.12045097 -1.85178602 -C 0.00054693 -0.40604901 0.44521937 -0.08333965 -1.05094409 0.53301924 -C -1.13115335 0.58338988 0.14340831 2.98106480 -3.45997882 -1.96799719 -O 1.00009620 -0.11542675 -0.51658571 -1.24621761 4.45532513 2.13066864 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.05078125 pbc="F F F" -H -0.59035480 -0.46227011 -1.39894331 -1.82090044 -0.58509314 -1.95459676 -H 1.04726374 -0.05290144 -1.01756608 0.60613590 0.36981946 -0.82124805 -H -1.26603603 1.10462832 0.58475977 -1.52844167 0.06120341 0.35201818 -H 0.33866802 1.19167972 0.97332639 -1.48905516 1.08815193 -2.01913452 -H -0.34073660 2.25507140 -0.43184218 0.05930112 0.33055037 -0.59138584 -H 0.82391965 -1.62235808 0.06344899 0.00468922 0.06026992 0.19888107 -C 0.03563742 -0.10910228 -0.60103053 1.40649641 0.78664613 2.86481142 -C -0.33422971 1.22385943 0.03106388 3.18452525 -1.96158314 2.64158416 -O 0.22328839 -0.98900843 0.50515991 -0.42275080 -0.14996497 -0.67093003 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.33984375 pbc="F F F" -H -0.42185971 -1.50359035 0.40978828 0.31851760 2.54216313 -1.00104833 -H -0.89638102 -0.60491168 -1.03968883 0.13680929 0.07208705 0.19543660 -H -1.89764643 0.52891791 1.09144390 -0.92627048 -0.64205921 0.27870238 -H -0.26843664 1.13384140 1.50121868 1.28098011 0.25310045 0.97066444 -H -1.13991082 1.63496935 0.19748475 0.55708265 -1.07593489 0.24947363 -H 1.07546389 0.26876372 -1.34163451 -0.74024689 0.01438862 0.65550673 -C -0.30515212 -0.46014291 -0.12058745 1.85235023 -2.04119158 -0.04549375 -C -0.87390566 0.65964717 0.72533715 0.21554950 0.90635729 -2.45353532 -O 1.10862029 -0.24171309 -0.50555515 -2.69477201 -0.02891082 1.15029418 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.85546875 pbc="F F F" -H 0.87223446 1.36938703 -0.08310458 0.21294165 -0.18692288 -0.29482007 -H -0.46767053 1.27049434 0.75172168 -0.63352072 0.37070262 0.62064433 -H -1.19380474 0.88373154 -1.57555652 0.38159299 -0.29652685 0.37705088 -H -0.33382708 -0.84121877 -1.65952849 -0.35330760 1.27901518 1.04902744 -H -1.73941040 -0.66551512 -0.74011976 3.11699057 2.13314819 -0.68295389 -H 0.83915734 -0.31826806 1.66721129 0.38840869 2.28035069 4.95986843 -C 0.09188286 0.60271335 0.10050736 -0.97895503 -3.09870625 -1.80931437 -C -0.79588723 -0.00977168 -1.01990509 -0.42605257 -1.60400462 2.93686152 -O 0.65589797 -0.55222410 0.79346746 -1.70809793 -0.87705547 -7.15636349 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.73828125 pbc="F F F" -H 0.15744247 -0.24862756 -1.46509027 1.19651902 1.41037893 4.87759018 -H 1.41951156 0.54787266 -0.33690888 -0.86878395 -0.33016402 0.37524429 -H -1.75096536 0.86881894 -0.33787742 3.51117778 0.57496130 0.83193183 -H -0.56272149 1.74961913 0.82150006 0.42185330 -0.51098186 0.36642045 -H -0.51855350 1.93730032 -0.90009016 0.48865896 0.70174372 -0.99785042 -H 0.06108690 -1.94015002 -0.04299810 -0.04258052 2.27857161 0.21645093 -C 0.38565862 0.08835367 -0.34745836 0.20156866 -4.60697222 -4.59288263 -C -0.62123573 1.17026114 -0.13897164 -4.70189142 -1.82366204 0.41661480 -O 0.25201762 -1.12856317 0.50763065 -0.20652191 2.30612445 -1.49351978 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.9609375 pbc="F F F" -H -0.63854945 -1.45022774 0.00411815 0.39582497 1.28484392 -0.43410540 -H -1.03935301 -0.01623638 -1.14652491 0.99221861 -0.88119948 1.09546268 -H -1.83337748 0.59750783 1.15624082 0.44364837 -0.04264010 0.14625768 -H 0.06119363 0.35656169 1.70195675 0.09059322 -0.02236544 0.53161216 -H -0.55321401 1.67721236 0.61080897 -0.62394655 -2.99687338 1.48814893 -H 1.04940701 0.26472124 -1.36000192 -0.21291310 2.72949791 -3.76951647 -C -0.39517143 -0.36875522 -0.27953342 -0.48363268 4.40404940 4.66249704 -C -0.72773379 0.56895757 0.96541160 2.19995236 -1.33160114 -8.45267677 -O 1.02899039 -0.24044476 -0.57578099 -2.80174518 -3.14371157 4.73232079 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.76171875 pbc="F F F" -H -0.32874241 -1.31270301 0.58070070 -1.59186518 -2.47822475 1.97026587 -H 0.95377868 -0.90132409 -0.76256764 -2.77123499 0.75095874 2.29716611 -H -0.40323991 0.86868268 -1.40547466 1.01951528 2.21852160 -1.27244174 -H -1.16507232 -0.72983819 -1.68422258 -0.13484350 -0.30922148 -0.28893203 -H -1.84694529 0.33190197 -0.39439589 0.32904440 -0.01509073 -0.01278460 -H 1.34140158 -0.05791176 1.37570333 -3.22525978 2.59682655 -2.51014018 -C 0.10011178 -0.55892438 -0.02060825 9.18307495 2.84650087 0.50486702 -C -0.87370712 0.03547077 -0.92285269 -3.67393327 -0.02560538 -0.43483543 -O 0.67194694 0.50633311 0.85253620 0.86550272 -5.58466530 -0.25316477 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.66015625 pbc="F F F" -H -0.51690483 -1.25939190 -0.53308767 -0.31559825 -0.24671845 -0.12878098 -H -0.74036843 0.38447040 -1.27304351 -1.64133692 2.03232360 -2.92826629 -H -2.01462626 0.23626383 1.01287222 -2.32722425 0.04732371 -0.08966882 -H -0.58935457 -0.38203052 1.69411087 1.85668755 -3.01873326 3.97378635 -H -0.55064023 1.18992579 1.11848211 0.12127073 0.82177156 0.23587503 -H 1.40361905 0.02463999 -1.32756329 -1.15436471 0.03534619 2.79711437 -C -0.35714820 -0.16089480 -0.46433634 8.48077774 -1.76573336 3.18712997 -C -0.93782318 0.17814203 0.88675743 0.89914191 2.55320120 -4.37836933 -O 1.16158581 -0.02525599 -0.36069080 -5.91935349 -0.45878062 -2.66881943 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.4375 pbc="F F F" -H 1.20766413 0.89737993 -0.14991932 1.45298898 0.56589395 -0.40172237 -H -0.04465484 0.91170788 1.20029640 0.15962586 0.35123074 0.88803053 -H -0.93602240 1.59714150 -1.10856366 -0.06988104 0.86173248 -0.44502810 -H -0.88484991 -0.27107394 -1.35925460 -0.23723793 -0.77589953 -1.35007274 -H -1.86188340 0.36432272 -0.19276935 -2.70857453 -0.29681087 1.17860389 -H -0.06826169 -1.52352893 0.49256909 -2.96028709 -2.23213291 0.43363887 -C 0.28306741 0.48177159 0.24196932 -2.38325572 -1.73922396 -0.75780898 -C -0.93113267 0.57435894 -0.67385012 3.60897326 -0.01838103 0.79932958 -O 0.64947921 -0.91741049 0.39462146 3.13764811 3.28359056 -0.34497064 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0390625 pbc="F F F" -H 0.32973212 -0.92617190 1.18425643 -0.22172552 0.24305002 -0.98156595 -H -0.46674961 -1.52154481 -0.22528309 0.16440466 0.23070794 -0.16754186 -H -1.99777329 0.36327013 1.04063463 0.29628441 -0.06423787 -0.30956173 -H -0.78749686 1.45541739 0.70014036 0.95174861 2.55004144 1.19085145 -H -1.39494574 0.91834468 -0.67171758 -0.88842326 1.10450685 -3.50960875 -H 1.66523814 0.34186879 0.10057928 3.78147459 2.81283045 4.85632515 -C -0.04593383 -0.56514823 0.19050504 -3.16607499 3.39919281 1.66544294 -C -1.17151499 0.55454588 0.28905070 4.02635813 -7.14061975 2.13317537 -O 1.08094478 -0.03189909 -0.49410048 -4.94404697 -3.13547158 -4.87751722 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5234375 pbc="F F F" -H 0.08084915 -1.47936654 -0.20012264 0.30177844 -2.47526574 0.59035784 -H 0.58214575 -0.19537333 -1.40734434 -0.23803379 -0.82618058 2.00468278 -H -1.17784607 1.13631725 -0.65841556 -1.06816673 0.70424235 -0.29646757 -H -1.84044647 -0.59426141 -1.07445276 -1.41020727 -0.99594790 -1.16725659 -H -1.63969684 -0.03432003 0.55309409 -3.40972662 -0.64873278 7.23550129 -H 0.76678497 1.13557112 0.55223483 -1.26017594 6.54225540 -0.46169662 -C 0.16165790 -0.42100567 -0.34422484 1.35384572 5.40035534 -0.08711419 -C -1.27553582 0.05281625 -0.39843875 7.01156473 0.84349614 -5.36324787 -O 1.03949511 0.27828437 0.69831759 -1.28087831 -8.54422283 -2.45475841 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0390625 pbc="F F F" -H 0.60349935 -1.14049315 -0.97059363 -0.02689508 -0.78189063 -0.73125124 -H 1.43228078 -0.40233195 0.44204846 -0.85050756 -0.59769326 -1.01801181 -H -0.23021173 1.41539431 0.41400194 1.01487458 0.90893745 -3.63160944 -H 1.13421404 1.54805589 -1.04264522 -0.36484256 0.05503583 -0.20802099 -H -0.51848692 1.11915457 -1.41695857 -1.81030309 0.26419437 -2.41613245 -H -0.51820606 -0.09013560 1.42095399 -0.46177560 0.15119119 2.05596328 -C 0.46824777 -0.37850595 -0.17650671 2.00181365 3.67433667 0.06896758 -C 0.18638143 1.06636775 -0.62167025 1.46981049 -1.98068845 6.42875862 -O -0.61138242 -0.67079437 0.67183852 -0.97217458 -1.69342315 -0.54866374 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.0546875 pbc="F F F" -H -1.04779077 -0.54559326 -0.96381927 0.30336046 0.76390052 0.60003775 -H -0.64160228 1.22134340 -0.63544488 -0.33383006 1.91159129 -0.60474098 -H -1.52218628 0.54375774 1.51258910 -1.65253901 0.57191491 0.20039812 -H -0.42722189 -0.86763215 1.61636066 0.33808205 -2.04276037 0.56664443 -H 0.18993291 0.82533658 1.73002768 -1.08816171 -1.25191438 -0.86968517 -H 0.96421403 -0.59166032 -1.65920115 -1.01805997 -0.37403089 -1.13855124 -C -0.47375873 0.21148290 -0.36846256 7.15911245 -6.00284386 5.02237606 -C -0.57726407 0.12296065 1.23161769 3.39426613 2.88852668 -8.30619240 -O 0.94546700 -0.28804919 -0.74879789 -7.10223055 3.53561640 4.52971268 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.96875 pbc="F F F" -H -1.17828298 -0.24002738 -0.85245150 -1.22030711 -0.45111778 -0.88025123 -H -0.23432235 1.40270519 -0.66432321 -0.44701293 -0.33467898 0.05090793 -H -1.32726085 0.35122100 1.75023186 -3.86472034 1.86988175 2.91531920 -H -0.61249930 -1.07151592 1.12984204 -0.68883115 -3.69295359 0.64590859 -H 0.40239686 0.35283324 1.45649898 1.81043804 0.99354053 2.06101584 -H 1.52721858 -0.22704925 -0.20038374 4.91233301 0.25340176 3.41296911 -C -0.40777805 0.32252824 -0.31305206 1.91102242 1.17630923 -1.83757663 -C -0.55228537 -0.01257047 1.12590981 2.42157245 0.28480378 -2.07462597 -O 0.81028563 -0.26857257 -0.77522928 -4.83449411 -0.09918676 -4.29366684 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.65234375 pbc="F F F" -H 0.18483315 -0.79998571 1.37581789 -0.39822218 1.08146787 -2.83374310 -H -0.28008831 -1.45758688 -0.23968510 0.75024533 2.96439981 1.59107828 -H -1.97765076 -0.01073992 0.70319116 -4.01006794 -2.95769000 2.18690228 -H -1.10855246 1.39996040 0.95666695 0.42845139 0.79428029 0.47125351 -H -1.37644839 0.91102350 -0.81592375 0.11907051 -0.15141472 0.83280993 -H 1.47580159 -0.82991260 -0.94802541 -1.03213918 0.99808466 0.61827123 -C -0.02186530 -0.45663059 0.27594018 -3.15076494 -0.85475063 0.54806638 -C -1.23347747 0.55569202 0.26462618 8.63204670 -1.35420823 -4.10072279 -O 1.13648796 -0.02486450 -0.47081870 -1.33861995 -0.52016890 0.68608439 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0703125 pbc="F F F" -H 0.65778464 0.75044930 1.08283556 0.46164969 0.17865425 -0.00316173 -H 0.26095733 -1.09295344 0.89084709 0.12499861 0.86176032 -0.25919849 -H -1.66381395 0.40649387 1.36441898 -0.76809937 0.00084209 1.85685492 -H -1.38104343 1.36172736 -0.03647131 0.09426995 -0.18941379 -0.25055867 -H -1.85591197 -0.33235022 -0.22644038 -2.15586448 -2.65686774 -2.52347755 -H 1.39557076 -1.02558887 -0.66863447 0.69324595 -2.25864792 0.52811491 -C 0.23451114 -0.05579605 0.46108580 -2.86630344 -0.80193067 0.71679842 -C -1.26955342 0.31101525 0.36781678 6.37158966 1.89263868 0.29995230 -O 0.93988395 -0.19595668 -0.77386427 -1.95548642 2.97296429 -0.36532405 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0078125 pbc="F F F" -H -0.45993605 0.53402156 1.21825111 0.28310439 1.23344779 3.06650901 -H -1.48280597 -0.18809392 0.15114829 -1.74966311 -0.46714967 -0.43806064 -H 1.17337739 1.41153395 -0.40397170 -0.16290891 -0.44109541 0.08088927 -H 0.20648339 0.70667797 -1.64687109 0.14787111 -1.22278595 -2.38454962 -H -0.42854416 2.13993597 -0.62661880 1.16291678 -2.83438158 0.02301653 -H -0.00176250 -1.78479004 -0.28631827 1.54206097 4.32109642 3.38612556 -C -0.44073403 0.09398310 0.25249502 -2.90236282 -1.25034559 0.18852389 -C 0.12501083 1.09463346 -0.65155941 0.98738939 6.73128557 -0.60802674 -O 0.29951957 -1.06999636 0.40002015 0.69159216 -6.07007170 -3.31442761 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.32421875 pbc="F F F" -H 0.22230434 1.63279831 -0.15974204 -0.12750256 -0.89961928 0.09941439 -H 0.86136681 0.38653415 1.08504486 -0.32314777 0.46553546 -1.13066590 -H -1.60799217 0.41602620 1.42846072 -1.86815464 2.04107714 2.43814564 -H -1.78430521 -0.32706434 -0.07518617 -1.20333910 -0.23387209 -1.32516253 -H -0.65434641 -1.00368667 1.13886285 -0.06888545 -0.83748603 0.46746027 -H 0.38516769 -0.45708898 -1.65801251 -0.43600795 0.48524639 0.73129821 -C 0.20396215 0.52268147 0.16557202 2.31325150 3.26304221 1.29975533 -C -1.03339171 -0.08745732 0.68276143 0.41415727 -2.68134928 -0.91728121 -O 0.78498602 -0.36760870 -0.74768281 1.29962850 -1.60257435 -1.66296411 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.91796875 pbc="F F F" -H -0.66839451 -1.32526028 0.31144014 0.15193719 -0.82945716 0.23972219 -H -0.87718171 -0.32777312 -1.10691547 -0.14295396 -0.29183221 -0.94501132 -H -1.87231135 0.42121702 0.67584252 -1.12161219 0.17131621 0.44885156 -H -0.29697803 0.74370432 1.62179232 0.05892810 0.09043226 0.45510542 -H -0.70437342 1.78936481 0.17239648 -0.28927618 -1.65971327 0.89586645 -H 1.27734375 0.53644168 -0.36421263 1.43754435 1.88363540 -0.15300480 -C -0.33511743 -0.35450369 -0.14110857 0.41156346 -6.55518341 -4.45124674 -C -0.79963523 0.70824522 0.61686915 -2.18129969 8.91062737 3.92953038 -O 1.04972804 -0.38141939 -0.43970183 1.67516923 -1.71982539 -0.41981339 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.328125 pbc="F F F" -H 0.94936466 -0.07328943 -1.28688645 -0.29190832 -0.44440180 0.56406748 -H 1.27900732 0.62100685 0.46435162 -3.04333735 -2.83480597 -3.38385439 -H -1.30689466 0.81313694 -1.10847020 -1.15888000 -0.59258676 -2.21404290 -H -1.54448974 0.86908054 0.44518307 -0.76164287 0.02426345 0.66577208 -H -0.50368422 2.06107283 -0.11290810 2.00002337 8.05367088 1.10243702 -H -0.39195374 -1.00987840 1.22345853 5.16234207 -0.88095051 -6.16619968 -C 0.49536812 0.06768304 -0.25883231 2.69295597 10.74310017 0.25865132 -C -0.71967560 1.07480729 -0.25068209 1.74560690 -9.74421406 0.21112879 -O 0.26399750 -1.06446505 0.40613246 -6.34515953 -4.32407475 8.96203995 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.3671875 pbc="F F F" -H -0.35171014 -1.23860943 0.78162998 -0.34599686 0.90247881 -1.08407092 -H -0.89992207 -1.02311003 -0.84587514 -0.75181139 -0.35223573 -0.81497425 -H -1.89754415 0.72374153 0.53332204 -6.32269096 -0.63183802 0.10330909 -H -0.46503380 0.94976103 1.47013557 1.94075799 0.75268531 4.70193052 -H -0.61124974 1.68462539 -0.21108913 -0.14702645 -0.06105554 0.28656751 -H 1.38375020 -1.13156581 -0.80640858 -0.89908111 1.67307878 0.78403521 -C -0.37693313 -0.48054373 -0.06296617 8.65871620 1.56642473 1.04052973 -C -0.87112123 0.83819431 0.51595408 5.13923883 -1.52878785 -6.01003075 -O 1.11587191 -0.26636687 -0.39812335 -7.27210665 -2.32075071 0.99270433 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.109375 pbc="F F F" -H -1.20407844 -0.20290366 -0.79603624 -0.88107193 -0.53695261 -0.08766225 -H 0.43397889 -0.27202615 -1.43540001 -0.38182342 -0.11415538 0.82996035 -H -0.92860657 1.46455991 0.79329157 1.53834748 -0.14228991 -1.18803132 -H 0.84844530 1.80163693 0.52674693 -2.09612823 -1.18135643 -1.17328632 -H -0.33209759 1.90583551 -0.96052092 0.35358939 -0.27702147 0.81538171 -H 1.11719620 -1.41403484 0.26118848 0.99730670 0.44081426 -0.49156436 -C -0.16735581 -0.13545600 -0.49191698 1.96320963 6.09871101 1.38223517 -C -0.10821734 1.37290263 -0.00393845 0.29946321 -5.54092598 -0.09659338 -O 0.21091472 -1.13587058 0.47371089 -1.79289293 1.25317729 0.00956017 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.703125 pbc="F F F" -H -0.32362112 -0.14867784 -1.44442940 -0.33462277 -1.32324696 -2.73919392 -H -0.20780151 1.30655897 -0.52683109 0.22887538 2.71889949 -0.24305210 -H -1.20843923 0.61122775 1.49191213 0.11866207 -1.51254499 -1.87632585 -H -2.21425056 0.04831469 -0.02989157 0.92546540 -0.17120218 0.46127298 -H -1.14750361 -1.07564795 0.83200109 0.57214344 -3.52465606 1.03502119 -H 1.88812280 0.45175087 -0.12007371 1.93090594 3.70970631 -0.29691374 -C -0.13024573 0.24891722 -0.48168883 2.05005836 -2.34174514 5.28665066 -C -1.23677599 -0.06797044 0.53608209 1.25410843 5.62917900 -1.20837295 -O 1.22860217 -0.21112122 -0.05360185 -6.74559593 -3.18439007 -0.41908655 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" -H -0.26223934 -1.16456175 0.96429271 0.34326613 -0.17421992 -0.94088864 -H 0.67303199 -1.25327516 -0.57727122 1.60440862 -1.75459778 -1.64386237 -H -0.55284941 0.87162542 -1.43118596 -1.16415131 -1.59763277 0.10006207 -H -1.87018061 -0.53204900 -1.19269252 -1.32366085 -1.28065753 -0.90196645 -H -1.49502802 0.57640511 0.12523855 -0.34152177 -1.37464535 -3.03257656 -H 0.35906333 1.30071318 0.69329977 5.81733894 -6.13464165 0.53042138 -C 0.05259300 -0.61427349 0.01767353 1.79704845 5.33939266 5.20409727 -C -1.03021741 0.03379804 -0.78466767 1.62771976 4.53673029 3.31545377 -O 0.93216962 0.44833827 0.66513222 -8.36044693 2.44027209 -2.63074040 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.13671875 pbc="F F F" -H -0.70867413 -1.40105057 0.36126965 -0.08674045 0.24897774 0.02548956 -H -0.84443343 -0.21691877 -1.13109469 -0.61323637 -0.46978158 -0.52869648 -H -1.45680499 0.82080781 1.38907349 -2.40931845 -0.24539703 2.86087370 -H 0.09715190 1.30590200 0.98460507 1.52369380 1.09578264 1.15300000 -H -1.08668125 1.54583621 -0.20493662 -0.64069510 1.12647927 -0.66674984 -H 1.07107162 -0.70961398 -1.22858274 0.18246531 0.02112797 -0.55255526 -C -0.40353262 -0.43389323 -0.15351300 4.41320133 -0.94160044 -0.83647740 -C -0.77760088 0.81788599 0.56113285 1.31525838 -0.38813618 -2.52476239 -O 1.07109416 -0.37308744 -0.31672978 -3.68462801 -0.44745252 1.06987882 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.61328125 pbc="F F F" -H 0.01817897 -1.49328494 -0.05659591 1.31832564 5.78321314 -1.25073791 -H 0.65538251 -0.36167884 -1.32732689 0.51025486 0.30355155 -0.17539853 -H -1.43782163 1.20853281 -0.59925377 0.01098256 0.85509688 -0.10769787 -H -1.65486801 -0.39125618 -1.16463470 -2.52331448 -2.64655519 -4.28220701 -H -1.65917587 -0.14666268 0.55294853 -1.09526742 -0.35038629 2.00770712 -H 1.07995844 1.14972806 0.49569935 -0.63392192 -4.36678076 0.51095051 -C 0.18310152 -0.32337916 -0.32020968 -0.67599773 -10.85238361 -3.70472956 -C -1.20426893 0.12925155 -0.38454741 -1.10963690 4.23091841 2.60938501 -O 0.95541656 0.14781761 0.66130334 4.19857502 7.04332542 4.39272833 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.4453125 pbc="F F F" -H -0.04255421 1.56668818 0.01788702 1.96087813 -6.13385534 1.05780840 -H 1.05471754 0.56116134 1.04669380 -0.62745208 -0.50843620 -0.86614186 -H -1.55880034 0.81087196 1.29496253 -0.27918553 0.12127799 0.28446111 -H -1.58161366 -0.47022325 0.01190296 -3.53026342 -2.28281021 -5.16538954 -H -0.97167671 -1.04636991 1.19406116 0.83299613 -4.87005043 2.31766510 -H 1.59856522 -0.06954515 -1.16356325 0.65012825 0.56138897 0.59423870 -C 0.26468632 0.40615723 0.24422495 -0.84504324 6.57488251 -1.39747334 -C -1.05550230 -0.07565805 0.80595040 4.17695141 6.69130898 1.58763015 -O 0.68818450 -0.33341008 -0.93968254 -2.33900976 -0.15370603 1.58720148 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.77734375 pbc="F F F" -H 0.47758278 0.61857837 -1.24618781 0.84401238 0.13804001 -1.11557376 -H 0.01664029 1.54355824 0.11271945 0.15176901 1.94264615 0.99325597 -H -1.22543061 -1.25839901 -0.46621364 -0.24719433 1.76066315 0.14843258 -H -1.85391831 0.01138291 0.59865588 0.20151384 -0.20440799 -0.39408511 -H -1.65393519 0.58810729 -1.13144588 -0.34259823 -0.37088668 0.03186859 -H 1.94995213 -0.19628181 0.31692055 -4.29604435 -0.57221508 0.50305915 -C 0.17142476 0.53506911 -0.21118893 -5.61725998 -5.48771858 0.00747965 -C -1.27537262 -0.10714728 -0.35671574 6.75564194 1.19132185 1.07500577 -O 0.97287863 -0.40366989 0.54070151 2.55015945 1.60255742 -1.24944282 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.234375 pbc="F F F" -H 0.24758257 -0.92822391 1.25464034 -0.13157859 0.80509210 -1.51995420 -H -0.41986144 -1.27777207 -0.36595082 0.04902595 -0.59455454 -0.57753420 -H -2.00712609 -0.12329668 0.72539151 0.06161833 0.24692698 0.02748534 -H -1.08242631 1.33706737 1.05063272 0.73829961 2.59156752 2.01648211 -H -1.53627825 0.83996123 -0.60546941 -0.55756468 1.01076889 -2.53697348 -H 1.62701762 0.67643887 -0.27870485 0.40092528 2.15002441 1.42836368 -C -0.03179303 -0.46380234 0.23690787 -0.00385725 0.76929712 2.08771014 -C -1.18846011 0.53466594 0.35732582 1.79017401 -4.62380457 -0.00784037 -O 1.11575234 -0.08631387 -0.55826092 -2.34704256 -2.35531783 -0.91773903 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.01953125 pbc="F F F" -H -1.13143122 -0.78159052 -0.66933954 0.20773849 0.97767550 -0.03157318 -H -0.82435703 1.13563550 -0.75330025 0.21319059 -0.97163713 0.28435504 -H -1.40075326 0.32629916 1.67528307 -0.66220385 0.22516488 0.64602429 -H -0.08917021 -0.89786512 1.36175716 0.06765004 -0.32196021 1.08073592 -H 0.34244251 0.81305259 1.59958088 1.43228900 1.44080663 1.03280258 -H 0.64574999 -0.75087041 -1.44186890 -1.01764417 -3.73899269 -4.20920563 -C -0.50973302 0.09957718 -0.36074263 1.27019858 0.13422419 4.38968849 -C -0.40550807 0.14484778 1.20704710 -1.16821885 -1.95042884 -7.44729519 -O 0.84182662 -0.17379744 -0.74695879 -0.34299958 4.20514774 4.25446701 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.25390625 pbc="F F F" -H -0.55503523 1.25074482 0.77258784 -0.03775726 1.87482965 0.90983343 -H -0.91845751 -0.37536076 1.12805080 -0.10229540 -0.35906106 0.79299533 -H -1.86949515 0.47977856 -1.07794178 -0.83280814 0.30442566 -0.17437996 -H -0.14065497 0.50648063 -1.64202893 -0.27683699 0.31805405 -0.78081477 -H -0.74248308 -1.05442584 -1.22555923 -0.65541917 1.17014492 -0.02045618 -H 1.43908560 -0.08066454 -0.28048787 3.50929093 1.43606687 -5.70303249 -C -0.29593113 0.24552613 0.44090691 -1.07989585 -1.27692616 -1.73076034 -C -0.85715353 0.04417224 -0.93890971 1.82756019 -1.90454996 0.45604217 -O 1.04113448 -0.26334199 0.52034479 -2.35183859 -1.56298339 6.25057268 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.30859375 pbc="F F F" -H 0.79839706 -0.02013980 -1.30097580 0.39782780 -0.25025293 -0.42615962 -H 1.48666537 0.69434744 0.21900433 -0.25372174 -0.40071028 -0.34660292 -H -1.59543419 0.39793083 -0.68294728 1.40953648 1.36813927 0.44532764 -H -1.03883982 1.26253366 0.80856633 0.26629150 -0.00953603 -1.91166008 -H -0.60612065 2.04841876 -0.59915233 0.26082724 0.90264964 -0.48447853 -H -0.38577902 -0.88672221 1.20657825 3.30420494 -1.96454740 -4.06283045 -C 0.58048350 0.17473058 -0.23576914 -3.82202053 -0.26382419 1.80644369 -C -0.71361017 1.00579262 -0.25916940 0.51261008 -3.54558325 1.93465745 -O 0.18436360 -1.10657597 0.39353073 -2.07555509 4.16366482 3.04530263 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.80859375 pbc="F F F" -H 0.49078825 -0.96791571 -1.04088557 -0.27883071 0.30145556 0.60901845 -H 1.41182303 -0.49462011 0.26541150 2.30467248 -0.49109417 1.09743559 -H 0.39722344 1.70316470 0.22821823 -0.18619740 -0.55486166 -1.82667446 -H 0.95162618 1.41694629 -1.43920684 1.61844683 0.57630187 -1.68581569 -H -0.74853361 1.10384762 -1.00942445 -5.09362316 0.36182010 -1.87332404 -H -0.56867528 -0.21833080 1.64278841 -0.77948713 -5.32864285 -9.45383263 -C 0.43259934 -0.29110345 -0.12292280 -0.49187511 -3.33009195 -1.40407348 -C 0.24392404 1.04656553 -0.70769185 2.79070377 3.20686960 4.61140966 -O -0.62978148 -0.72742885 0.70878321 0.11619085 5.25824308 9.92585564 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2265625 pbc="F F F" -H 0.49859813 -0.45932370 -1.37894857 -0.26185790 -0.42544913 1.34216928 -H 0.94271082 -1.17711627 0.34546798 -0.67630053 0.23224753 -0.48433974 -H -0.11299770 1.78658581 0.41510767 2.49239707 -1.62997985 -0.51747495 -H 1.23514032 1.04052997 1.23432934 -0.43283316 -0.02520110 -1.22862220 -H 1.42268026 1.39157152 -0.57422441 1.02308559 0.59458131 -1.05787373 -H -1.55034566 0.18404335 -0.14999197 1.94750130 -4.03064537 0.83377850 -C 0.34961507 -0.41842833 -0.24944805 4.73353386 5.94180584 0.15934987 -C 0.76223862 1.04357386 0.19777521 -4.50369024 -4.13447666 1.37083197 -O -0.98817855 -0.64366174 0.04561086 -4.32183647 3.47711706 -0.41781884 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.22265625 pbc="F F F" -H 0.10798294 -1.01824415 0.95314550 1.58590889 -2.82744241 4.22633076 -H -0.78625536 -1.09558618 -0.56296903 -0.41572154 -0.64556271 -0.60040331 -H -1.49128830 1.32317746 -0.32791734 1.70237970 -1.83282948 3.01587963 -H -1.68614542 0.54831725 1.29786742 -1.83822441 -0.81134003 2.06805062 -H -0.24186487 1.54005516 0.84554434 0.98662686 1.40300965 0.85085249 -H 1.28511345 0.61904734 -0.52745336 -0.20436639 -3.05314398 -0.57998919 -C -0.18310437 -0.46986958 0.12398291 -1.95637727 2.32569313 -3.15535569 -C -0.93692654 0.76202345 0.56465316 -0.86256814 1.95171595 -5.99787378 -O 1.01792240 -0.34016716 -0.62268233 1.00234258 3.48989916 0.17250822 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.671875 pbc="F F F" -H 1.26452911 0.98846841 0.02272929 0.54524171 0.65531015 -0.32659805 -H -0.13996787 0.79607749 1.16535187 -1.59285319 1.85305917 3.59896064 -H -1.64944255 1.06161404 -0.33201370 -2.27696419 1.57764697 1.14595914 -H -0.66181016 0.91604763 -1.78647995 0.57377249 1.11221611 -2.15197968 -H -0.95764571 -0.53006238 -0.98011541 -0.33906704 2.66104269 -0.19308016 -H 0.94508404 -1.07166362 1.29742265 -3.00032043 0.83990836 -5.24356079 -C 0.29393744 0.48785290 0.26384723 3.20800853 -4.35001278 -0.90755689 -C -0.78373873 0.58673030 -0.74870378 -0.45240927 -5.41004944 -1.14027178 -O 0.44318128 -0.94288814 0.40260509 3.33459139 1.06087863 5.21812773 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.70703125 pbc="F F F" -H -0.11736089 -1.28249347 0.80036253 -0.43875909 1.24276376 -1.88980365 -H -0.80614871 -0.94471705 -0.91126347 0.42013249 0.17285103 0.45474094 -H -1.91107130 0.64318830 1.15354264 0.09914042 -0.05379742 0.04727210 -H -0.16054371 1.20034182 0.99554086 2.54487324 2.19519901 2.23588538 -H -1.20811892 1.53955460 -0.34999198 0.22210938 -1.39380240 1.85130775 -H 1.66420519 -0.16061258 0.29807547 -0.11199948 0.05311577 -0.27831653 -C -0.24444062 -0.51800913 -0.04047547 -2.04348731 5.43628883 3.86542201 -C -1.00481844 0.80721277 0.53364462 2.00399542 -7.40706635 -7.30424690 -O 1.09770846 -0.27989888 -0.49535254 -2.69600487 -0.24555209 1.01773906 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.23046875 pbc="F F F" -H 0.21366085 1.44388795 0.41498259 0.11938693 -0.57441801 0.62112093 -H 0.07758629 0.00686390 1.51170611 0.15588018 -0.59180814 1.77716398 -H -1.27693391 0.77519697 -1.10269487 -0.84958154 0.49380428 -1.14881372 -H -1.20351803 -0.94012135 -0.87156069 -0.33968666 -2.94864845 -1.49507821 -H -2.14968514 0.32962009 0.24361902 -0.81001091 -0.21495093 0.28653467 -H 1.08192790 -0.05283832 -0.94962567 0.74558175 0.52210236 -3.15679598 -C -0.00527526 0.33689037 0.48572493 -1.64716995 -0.20910051 -4.28186369 -C -1.26545668 -0.01500013 -0.34953946 4.15151119 3.48617721 3.97624826 -O 1.15905631 -0.34017873 -0.05475994 -1.52591133 0.03684251 3.42148352 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.04296875 pbc="F F F" -H 1.19939137 0.60612690 -0.44378665 1.64440310 0.15009253 -0.58325493 -H 0.23565488 1.17764926 0.96966571 0.14550847 -0.84088719 -0.68458325 -H -0.84007525 -0.32318664 -1.43967485 -0.22219755 2.18903852 0.69838703 -H -1.81212831 0.65231854 -0.45649090 -1.03189957 0.16015404 0.51586318 -H -0.62627298 1.60020828 -1.50102794 -0.02023509 -0.61056089 0.58308417 -H -0.19387662 -1.46234047 0.43898192 -7.10657120 -5.05808544 -2.82539272 -C 0.30580345 0.40327165 0.12150545 -0.74619508 -0.26243681 2.54512691 -C -0.78684801 0.66535860 -0.85759151 0.58102101 -2.62656116 -2.23571038 -O 0.48940384 -0.94410771 0.70581114 6.75616598 6.89924622 1.98647952 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.33203125 pbc="F F F" -H -0.12780376 -0.69073582 1.39290583 0.05293081 0.33650038 -1.74817836 -H -0.70513570 -1.30181491 -0.31139439 1.08207512 1.42051065 1.27780187 -H -2.00693536 0.72762829 0.55261672 -1.29028916 -0.16122265 0.50699961 -H -0.70010930 1.74593604 0.67472708 0.59838378 1.04658127 0.64845121 -H -0.97455752 1.15204120 -0.96356696 -0.22869092 0.39049181 -0.02860144 -H 0.97884309 -0.25026563 -1.19869602 -0.76074791 0.78796327 -4.21100235 -C -0.20273270 -0.44872296 0.26294968 -2.04621124 1.30193686 -0.40584463 -C -1.02024996 0.86822689 0.11276854 3.63048553 -4.74153900 -1.10930407 -O 1.14077103 -0.40212861 -0.29128560 -1.03793550 -0.38122222 5.06967783 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.19921875 pbc="F F F" -H -0.20290910 0.38645238 -1.46244097 0.04572506 0.18957579 1.47605252 -H -0.03362699 1.54086936 -0.06965285 0.14907159 0.54338634 0.32627112 -H -0.96741033 -0.31641316 1.59644186 -0.65600622 0.35559714 -4.08748722 -H -2.27625704 0.03668657 0.34594560 -0.11910817 0.34569791 -0.39122698 -H -1.28713083 -1.29729915 0.11967940 0.09699652 -0.31650338 -0.25323859 -H 1.58047342 -0.47358945 -0.90046757 -1.46599507 0.46606374 1.12878597 -C -0.06559603 0.47780716 -0.33780286 -3.52468157 -1.91035879 -0.93345249 -C -1.20672858 -0.24624898 0.43431422 4.25555420 1.00081789 2.86499047 -O 1.15583563 -0.16615722 -0.04911015 1.21844399 -0.67427659 -0.13069451 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1328125 pbc="F F F" -H 0.91244197 0.99991053 0.73176575 -0.90886593 -0.68109053 -0.52765042 -H -0.77515584 0.62214071 1.07571030 -1.32818854 0.43048784 0.94024587 -H -0.34027782 1.91347194 -1.14984214 0.19118753 -2.10524988 0.37700504 -H 0.35712811 0.19129249 -1.81404722 -0.88264424 0.61930293 1.29170060 -H -1.36053073 0.45254761 -1.27932668 0.71898687 -0.07376246 0.25968307 -H 0.15409358 -1.16634929 1.53224921 0.13149694 0.64523768 -2.85857010 -C 0.01255054 0.37770012 0.38719812 2.48669386 -0.16489580 -0.16680545 -C -0.30041802 0.75103939 -1.04467988 0.21016121 0.39074785 -0.71928513 -O 0.28233239 -1.03725147 0.55048817 -0.61882788 0.93922234 1.40367651 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.91015625 pbc="F F F" -H 0.96516812 -0.33228186 -1.28895855 0.04517290 -0.11107188 -0.57891893 -H 1.16606653 0.74165446 0.10405645 1.39041996 0.75830293 0.40107018 -H -0.59194696 1.60894394 -1.22245324 0.58033174 3.27650833 -5.11304569 -H -1.67219210 0.48192069 -0.23891138 -0.38901985 -0.09238523 -0.24411327 -H -0.71586919 1.70119441 0.53590089 -0.17844141 -0.49999690 -0.92203671 -H 0.85357594 -1.64271033 0.49529442 -0.44962239 0.63547248 -0.25493169 -C 0.48782420 0.05380664 -0.36551985 -3.00080085 -2.34713125 3.36269951 -C -0.69488925 1.02053571 -0.38087708 0.92871219 -4.03082228 6.23617363 -O 0.15507822 -0.96779591 0.66206515 1.07324803 2.41112375 -2.88689613 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" -H 0.31816244 0.14452600 1.37647557 0.89542770 0.16869426 0.65473241 -H -0.23831965 -1.35139012 0.55610216 -0.26640183 -2.71701813 0.01586658 -H -1.88750529 0.05489248 0.82359827 0.13899508 0.47311395 -0.68056428 -H -1.08996868 1.61655414 0.51238221 0.27560902 0.71677363 -0.03753999 -H -1.60323930 0.66992581 -0.89396566 0.30831397 -0.04018096 0.01364177 -H 0.89879978 -0.28727642 -1.40954208 -2.04620790 -0.13738501 -4.57358932 -C 0.01193100 -0.32288566 0.43166137 -1.42954862 2.56170607 -0.17886415 -C -1.16713226 0.58135724 0.14491913 -0.24677759 -1.59524083 0.21474062 -O 1.09406924 -0.24750277 -0.49363402 2.37058997 0.56953651 4.57157660 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" -H 0.68660885 0.49559763 1.28837276 0.40689486 0.22373441 0.40000117 -H -0.98706412 0.75487256 0.83931172 -1.74742806 0.81612360 0.66776145 -H -0.34891057 1.73289192 -1.07261956 -1.28055882 1.60224342 -0.49482274 -H 1.32444668 1.31833196 -0.87915492 2.06333613 0.81927979 -0.09877989 -H 0.24878167 0.12207148 -1.59131861 -0.06151095 -1.76339054 -2.24922657 -H 0.53472072 -1.56434572 0.44453964 3.57465219 -1.37665713 0.16637932 -C -0.05528554 0.35630235 0.47668388 0.44046980 -6.34891748 -0.50011909 -C 0.32028383 0.90862101 -0.86900246 -0.39997685 -0.62652564 1.97685087 -O -0.29088444 -1.12980807 0.35567576 -2.99587893 6.65410900 0.13195536 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2890625 pbc="F F F" -H 0.84122097 0.58487809 -1.06724954 -0.05174208 -0.18414026 0.28973407 -H -0.01841708 1.49229193 0.22423053 0.30722931 -0.31713510 -0.20693745 -H -1.67434931 0.47434360 -1.52266598 0.52678299 -0.42311907 0.35756207 -H -1.00431812 -1.21206057 -0.96714193 0.24162935 -1.19050026 -0.35951966 -H -1.86174965 -0.12920724 0.15787154 2.02096391 -0.34019619 -3.27616835 -H 0.48947492 0.03334466 1.61591470 0.69400150 -0.77031910 -1.33844781 -C 0.16868588 0.46786246 -0.17023061 -1.97996914 -0.84671116 -1.02951312 -C -1.11815667 -0.14967249 -0.75779951 0.19137871 2.87519026 5.50396299 -O 0.91607070 -0.31730321 0.79488671 -1.95027459 1.19693112 0.05932724 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.15625 pbc="F F F" -H -0.44728652 0.60284299 1.22761893 -0.00893408 0.60012454 1.16297126 -H -1.36723220 -0.59332013 0.21072909 -0.66882193 -0.49534929 -0.10423762 -H -0.85730404 1.87175918 -0.63465297 0.05319792 -0.21836495 -0.19469376 -H 0.77340764 1.25954711 -0.76504487 0.21681297 0.07679829 -0.37862998 -H -0.65934753 0.53229511 -1.82505310 -0.08720484 -0.37892628 -0.50771010 -H 0.44736433 -1.69245350 0.30811679 -2.78699350 -6.94341564 -2.14239168 -C -0.45757788 0.02310747 0.30806690 0.24091542 -2.70004177 1.69212818 -C -0.28349811 0.92237508 -0.84485084 0.69078279 1.96127570 -1.20838571 -O 0.68921334 -0.83464485 0.49609205 2.35024548 8.09789848 1.68094921 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1796875 pbc="F F F" -H 1.32841802 0.60740465 0.46938854 -3.55664539 -1.11431766 0.09967633 -H -0.39557299 0.70456243 1.33976007 0.91303521 -0.94399190 -1.50389457 -H -0.14215858 0.36128426 -1.83463037 -1.68624973 2.52789068 4.46827745 -H -1.58449900 0.76534057 -0.74038917 0.90309018 0.00368645 0.03340792 -H -0.12794854 2.04310441 -0.87038398 -1.06343400 -3.23895288 0.13424158 -H 0.80230725 -1.39874303 -0.28180012 1.12169576 -0.17947762 -1.44103336 -C 0.19202305 0.29560998 0.41792962 2.04707646 5.78847599 -0.38286901 -C -0.47082311 0.90932488 -0.81513822 3.01550865 -1.06184685 -2.68139005 -O 0.21675745 -1.09885716 0.41901806 -1.69407606 -1.78146601 1.27358341 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.8125 pbc="F F F" -H 0.53515613 1.44856274 -0.39321142 -3.16436863 -6.78697443 4.90782404 -H 0.05051904 0.93498057 1.25994575 0.07469033 -0.44563448 0.25975883 -H -1.97309482 -0.40521792 0.43981376 -0.86751443 -0.70166487 1.39332128 -H -1.86047494 0.85462427 -0.84318417 0.11200158 -0.30006117 0.15968627 -H -1.09915912 -0.80905598 -0.97679740 -0.46451083 -0.38843840 -0.26394743 -H 1.20517969 -0.63753670 -0.85983819 -0.10267323 0.24547952 2.61971426 -C 0.08839181 0.48271561 0.24974233 -2.06913090 7.10999060 -7.19829798 -C -1.32224679 0.02606908 -0.30368409 6.48241663 2.24291611 0.56845689 -O 1.12412250 -0.46937618 0.12700813 -0.00091088 -0.97561264 -2.44651508 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.18359375 pbc="F F F" -H 0.92428190 -0.10735104 -1.18993652 -0.30525875 -0.17364717 0.30525434 -H 1.16554499 0.84158689 0.41149220 -1.03848720 -1.85937691 -1.26061153 -H -1.44273829 0.86893684 -1.08725214 -1.09503400 -0.65246922 -1.40645909 -H -1.33822823 1.09760463 0.56000686 -2.92309713 0.02632952 3.73088264 -H -0.21399735 2.01352620 -0.26493531 -0.07204190 0.85343742 -0.22782382 -H 0.01260335 -1.06267071 1.30230665 -0.67323160 0.65530539 2.12420821 -C 0.45441097 0.16143377 -0.19756737 6.23403835 1.05146480 0.71634793 -C -0.71126169 1.02660239 -0.28345099 0.04170698 2.23773193 -2.09120607 -O 0.24898311 -1.12199736 0.37800267 -0.16859427 -2.13877559 -1.89059234 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.8359375 pbc="F F F" -H 0.09067214 -0.60372180 -1.25219560 -0.34597754 -1.57541263 -1.84084594 -H 1.42088604 0.20008162 -0.49868277 -1.50203919 -0.75072116 0.53790867 -H -0.30699417 1.65664852 -1.24646235 -0.12566572 1.14466774 -1.23171198 -H -1.62103784 0.92771709 -0.38514778 -1.65491152 -0.04891095 0.19466062 -H -0.02730126 1.87499952 0.45147696 -0.52154648 0.21466592 0.25521052 -H -0.63817215 -1.45237148 0.61663508 1.92371380 0.88925952 0.22844617 -C 0.30854937 -0.08018395 -0.35982025 -0.66303158 8.24140835 -0.70869303 -C -0.58830714 1.24900377 -0.29200858 5.36029959 -6.30776882 1.03900063 -O 0.27811217 -1.04153156 0.63512838 -2.47084165 -1.80718815 1.52602434 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.203125 pbc="F F F" -H 0.68908334 1.36016321 -0.32532719 -1.32721746 -1.82312298 0.97362596 -H -0.51781327 0.94360149 0.95036465 -0.41577709 0.07456058 0.56602752 -H -1.23695958 0.92309296 -1.52914059 0.89221221 -3.01853514 1.62092054 -H -0.33414212 -0.56386900 -1.83414400 -0.80664819 0.43815649 1.43161571 -H -1.80589056 -0.66114938 -0.66458958 0.85053706 0.21559344 0.13393813 -H 1.43801570 -0.75217897 0.31405899 4.35442257 -2.08465576 -4.62554407 -C 0.00822983 0.51094770 0.09216145 1.77976036 2.38750863 -1.84511995 -C -0.89497375 -0.05698301 -0.97189426 -0.08236879 2.12340260 -2.63451004 -O 0.77697664 -0.41961125 0.85500145 -5.24492073 1.68709254 4.37904644 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.55859375 pbc="F F F" -H -0.07358462 -1.41361403 0.76837456 0.82543719 3.63570285 -3.08146429 -H 0.65799212 -0.96276224 -0.85884506 0.54610509 0.03952682 -0.20930058 -H -0.79041332 0.96104932 -1.25512874 0.59653807 1.08322322 -0.62688786 -H -1.72755873 -0.69805503 -1.25084853 1.24697793 1.64299428 1.23492002 -H -1.85703683 0.56278944 0.03888455 -0.03177328 0.14974639 0.41916043 -H 1.35186255 0.04723544 1.30575871 2.18913698 -2.89985275 4.40858936 -C 0.13601933 -0.52326035 -0.00381460 -6.24244356 -6.47634125 0.31235361 -C -1.12277102 0.11752302 -0.67112237 1.35693443 -3.88410878 0.97819763 -O 0.89432633 0.39920068 0.58553505 -0.48691332 6.70910835 -3.43556809 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.609375 pbc="F F F" -H -1.41126001 0.20548540 -0.65762252 1.54642248 -0.40523952 0.41676340 -H 0.16220686 -0.16736737 -1.53210127 -1.21145535 0.41492060 2.98653531 -H 1.38493526 1.19145072 0.13341306 1.37119114 -0.27608129 0.02777293 -H 0.07247864 2.09713674 -0.45356733 -1.38452399 4.45524740 -3.24243069 -H -0.09495670 1.24150884 1.18212354 0.11580980 0.11549932 -0.25868851 -H -0.49664462 -1.90761495 0.40455002 -3.57253003 -3.20114160 -0.03048171 -C -0.29652917 0.02358683 -0.46628591 -1.49284291 -1.41380978 -4.65936232 -C 0.29115254 1.26096022 0.11829686 0.25923240 -4.17498684 4.56848383 -O 0.02811752 -1.13201404 0.31939489 4.36869574 4.48559189 0.19140804 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12890625 pbc="F F F" -H -0.15148827 -1.35035133 0.76135671 0.24622831 -0.55834961 0.30860686 -H -0.80267864 -0.80989528 -0.84154791 -0.20939356 -0.53544700 -0.75839639 -H -2.00591731 0.60652161 0.75241864 -0.56666285 -0.02371976 0.26803645 -H -0.27212241 1.19589520 1.30898750 -0.87419719 0.02881333 -0.53564990 -H -0.96731824 1.41409457 -0.34673324 -0.20512591 3.24129295 -3.92414165 -H 1.71603572 -0.16213205 0.17209864 0.82028449 0.21202397 1.36971927 -C -0.19971547 -0.52890903 0.02669811 -5.40139866 3.77245259 2.93972588 -C -0.94799846 0.79560328 0.48240569 4.27381659 -6.61999702 3.13963127 -O 1.01797938 -0.25663015 -0.49599472 1.91644919 0.48293024 -2.80753207 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" -H 1.01598990 0.08086265 -1.15841818 -0.26083690 0.21287408 1.22969508 -H 1.21715641 0.75364500 0.62585139 -0.43042439 -0.43066189 -0.77713132 -H -1.48522282 0.55315340 -1.07258546 0.30659741 0.17590153 0.31137520 -H -1.29128170 0.91950756 0.57906133 -1.29430592 0.01536900 2.14413762 -H -0.57219154 2.05329633 -0.80743259 0.03121382 -0.56400192 0.36480469 -H 0.90730023 -1.55654693 0.90237933 -0.76461619 1.47551608 -0.73161274 -C 0.58286500 0.23090702 -0.12661968 -7.33918190 -2.62409043 1.13563871 -C -0.78169644 1.03511560 -0.34571803 7.65733624 -4.09925175 -1.23447704 -O 0.16231921 -1.12713671 0.41324323 2.09421849 5.83834553 -2.44243002 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.0390625 pbc="F F F" +H 0.16712676 -1.19985032 0.84958249 -34.82896423 4.96852112 -8.54056358 +H -0.93496192 -0.92263609 -0.68150204 17.84079170 -17.85233498 -2.40140867 +H -1.75179350 0.29946017 1.28426456 0.94846511 5.98354006 2.19156861 +H -0.20725261 1.35456109 1.05486238 -20.64279175 0.65967178 1.42306924 +H -1.47331512 1.17441297 -0.27787521 -2.82535601 9.65400982 2.87609911 +H 1.05895495 -0.40161255 -1.43156576 3.45053220 0.19904411 -19.77697563 +C -0.17406277 -0.48797864 0.01855790 -16.05833626 -27.36904335 40.90397263 +C -0.98570275 0.68695664 0.58412528 36.46515274 -0.03215122 -0.25372386 +O 1.06846392 -0.16863939 -0.50269055 15.65050888 23.78874588 -16.42203522 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.96875 pbc="F F F" +H 1.18129134 0.88525915 -0.17645317 -27.21807671 -15.69170475 0.06881475 +H 0.17896233 0.92701423 1.19442391 -12.05380058 -10.41809273 -0.37571430 +H -0.96660519 1.58609307 -1.40722394 9.82939720 7.67926311 12.33207703 +H -1.02901304 -0.11620693 -1.33654571 -9.13970947 -40.47310638 -37.92221451 +H -1.95838618 0.69792765 -0.11042000 17.13274384 7.58675146 -14.08754826 +H 0.22355606 -1.66335166 0.81210607 -32.38633728 -3.78321457 12.73365688 +C 0.22927937 0.34043264 0.22884318 40.46192932 72.46681213 3.47402859 +C -0.98169100 0.72626406 -0.70885265 -11.21500397 -16.15575409 51.21688843 +O 0.71408975 -0.94681150 0.42485929 24.58885956 -1.21094704 -27.43999481 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.0234375 pbc="F F F" +H -0.16287301 -0.64302266 -1.31618953 0.03001976 -5.27653360 -8.36763763 +H 1.27993143 0.23446093 -0.84324062 6.63071203 9.84734631 1.27785587 +H -0.15128420 1.86927974 0.33956012 11.31292343 22.42266083 8.95808411 +H -0.73139244 1.33792961 -1.27271819 -26.18114090 30.46622276 -6.65668583 +H -1.58192611 0.89916372 0.35305250 -8.34336090 -12.62484932 -8.77257824 +H 0.47292662 -1.91071820 0.44558433 -5.90938759 72.24982452 4.29616833 +C 0.28678676 -0.08054401 -0.47353047 -32.47551727 -18.50226593 2.67830658 +C -0.66671067 1.10165906 -0.21085352 38.04743958 -18.25712967 -18.63014793 +O 0.34024510 -0.87922674 0.65828067 16.88831329 -80.32527161 25.21662903 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97084.2890625 pbc="F F F" +H 0.73682141 0.60933280 1.20367754 7.95183468 -8.78620911 -2.49927521 +H 0.20738342 -1.18308222 1.05047297 1.36623943 34.50095367 -16.22070312 +H -1.69259262 0.49096048 1.31016600 0.36815548 -2.57767081 -11.38502121 +H -1.30606592 1.32318795 -0.23431621 9.56408596 14.47986698 -4.33240700 +H -1.70920885 -0.40667254 -0.34700012 5.74871826 19.30013657 19.39294052 +H 1.35608721 0.56051379 -0.94232261 -10.37987328 -15.21052647 4.69059277 +C 0.23183474 -0.12985821 0.52582657 -1.28954744 -7.96475077 -3.83035326 +C -1.18366456 0.38676775 0.31135696 -26.53890610 -45.22958374 2.92035913 +O 0.86614728 -0.28079090 -0.75703090 13.20929813 11.48778152 11.26387215 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.640625 pbc="F F F" +H -0.87935394 -0.15919401 -1.21730030 29.33996391 5.00748205 10.24369717 +H -0.10909584 1.41295636 -0.83407068 5.10913944 -36.50934601 27.62299728 +H -0.93711597 1.02779722 1.56785154 -13.06422138 -21.33709145 -14.81551456 +H -2.14823914 -0.25472394 0.62550139 42.10529327 40.01485062 5.61671925 +H -0.83256197 -0.75066757 1.49935627 30.89716339 -15.19913387 5.04731464 +H 1.10102761 -1.19816208 -0.86612535 -6.33453274 28.45823669 14.07758999 +C -0.16215552 0.30163890 -0.42246819 -35.29025269 -11.49882698 -30.64363670 +C -1.01965809 0.11629742 0.87294358 -45.14426041 19.88119507 -4.51605892 +O 1.12685263 -0.31875229 -0.38700783 -7.61829090 -8.81737518 -12.63309860 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.1484375 pbc="F F F" +H 0.46401241 0.79285848 -1.38125646 -2.69535685 -31.61268234 34.74690247 +H 0.20788686 1.53876960 0.19087164 1.25599039 -33.98863983 -1.86644793 +H -1.77791131 0.57126886 -1.11048698 5.31007528 -17.09232903 38.93795013 +H -1.43207002 -1.09946346 -0.58902216 7.18286419 25.49542618 23.99403954 +H -1.94568193 0.23901528 0.70762861 20.87768173 -10.34843636 -12.05299091 +H 1.07884097 -1.25289726 0.08899116 -4.11447048 -29.55485725 -20.10785103 +C 0.16051447 0.47118190 -0.27603519 12.89453316 20.16091347 16.33007240 +C -1.29449856 -0.01470279 -0.19208422 -30.40490723 12.56509876 -74.00976562 +O 1.06572139 -0.39251262 0.48328918 -10.30640411 64.37550354 -5.97190666 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.7421875 pbc="F F F" +H 0.25646645 -0.70603085 1.24814153 25.71522522 -10.08522892 26.85139465 +H -0.74156523 -1.30415916 0.04132189 1.44443893 -14.67567253 -20.00976372 +H -1.84240460 0.32768947 1.12246835 29.38719368 15.24374008 7.80811119 +H -0.47651708 1.63510585 0.74587178 0.86040330 2.38451147 13.94720459 +H -1.64336371 0.94310844 -0.38378704 14.67098618 1.35355544 -12.71619034 +H 0.96245444 0.67635882 -0.73651159 13.23494244 27.79722214 -12.90417004 +C -0.07542610 -0.45712149 0.25290406 7.82659817 -17.39640045 -4.69144154 +C -0.96684676 0.68763745 0.47179201 -70.97950745 16.77282715 -11.51874161 +O 1.00191438 -0.27218050 -0.67238706 -22.16028595 -21.39455223 13.23359680 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.578125 pbc="F F F" +H -1.16740370 -0.04642054 -1.04643285 -8.88030910 1.13109541 18.31060791 +H -0.41837057 1.37343276 -0.37195045 6.49136543 46.40859985 -6.92691994 +H -1.21933401 0.63701469 1.72605324 -16.37244606 4.56741476 3.03838658 +H -0.76561308 -1.04364443 1.48839176 9.24428177 -16.99945259 2.71430254 +H 0.40770981 0.37763062 1.55269790 59.46301270 3.58975840 32.33614349 +H 1.52310145 -0.22711024 -0.23440266 -16.19089127 2.88142753 -9.99477768 +C -0.40725085 0.31780532 -0.30939537 17.78376389 -71.03981018 7.83108807 +C -0.49867448 -0.02438477 1.23740935 -53.14330673 17.69637871 -64.08495331 +O 0.78332508 -0.28782979 -0.89285743 1.60452843 11.76458836 16.77612686 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97068.09375 pbc="F F F" +H -1.08428407 -0.69356513 -0.54554743 -37.58895874 -29.07298660 -12.14659119 +H -0.78964877 1.07738078 -0.63811547 3.35807753 -28.93488312 3.04080176 +H -1.42217708 0.37218922 1.59026265 -37.27193451 19.71302605 -8.15143394 +H -0.31052443 -0.61642474 1.86346364 21.15550995 -32.40948105 -4.12896824 +H 0.14669883 0.96785182 1.68382132 17.59775543 23.15763855 -6.11005688 +H 1.53006959 0.12554468 -0.63059956 53.13542938 39.11641312 31.61091614 +C -0.39506549 0.04273486 -0.23225658 -7.72986841 75.52016449 -68.00195312 +C -0.44644767 0.21672186 1.17279291 9.49444771 -12.49141979 98.61545563 +O 0.75323790 -0.27254370 -0.91542000 -22.15045547 -54.59847260 -34.72817230 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97068.1875 pbc="F F F" +H 0.26198381 1.46392727 -0.13934629 -11.17178726 51.68268585 -10.78798389 +H 1.01269734 0.46978894 1.13741493 -2.08266711 -1.01758599 -7.82526684 +H -1.73269761 0.88549674 1.13283801 16.92361641 -54.13469315 -25.37759972 +H -1.63732576 -0.53755265 -0.24255852 4.42070341 11.18394947 21.02980423 +H -1.20171094 -0.82079589 1.52365041 10.65571022 -15.00712967 8.32062912 +H 0.26375070 0.03176322 -1.59627581 29.78089905 -25.56590271 24.56010818 +C 0.29654172 0.50469100 0.28007993 -13.24706268 -115.67521667 -2.45571518 +C -1.14907515 -0.11796465 0.69799167 -1.26319504 98.32299805 -11.19049454 +O 0.83102578 -0.38444224 -0.84862334 -34.01622009 50.21089554 3.72652054 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.5234375 pbc="F F F" +H 1.18544424 0.47993553 -0.77193564 25.59897232 9.26585674 -34.51202011 +H 0.21616322 1.49827003 0.28010052 -0.53944540 9.70970345 7.59429026 +H -1.54437828 0.79530865 -1.46921134 11.25824928 -1.58234978 -5.88364601 +H -0.93680513 -0.97794425 -1.18058586 14.41823483 14.88138008 -22.29190636 +H -1.69286156 -0.21725281 0.02235908 13.44946098 26.46628952 -15.10020924 +H 0.85485768 -0.10103213 1.66994977 2.00135183 3.09410191 2.34970760 +C 0.31831759 0.49814430 -0.15661292 -13.98167419 -29.97373772 27.66165161 +C -0.96531028 0.09022651 -0.83965904 -43.62123871 -42.54971313 44.30349731 +O 0.60643798 -0.53484958 0.83920366 -8.58391571 10.68846989 -4.12136459 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97069.875 pbc="F F F" +H 0.58942014 0.56850415 1.45765340 -0.53053284 33.12513351 -7.58248091 +H 0.19084583 -0.97177398 1.11895347 -17.89299202 3.63747978 -9.00043011 +H -1.91754603 -0.63864160 0.32633665 -11.10192013 16.96520233 -2.09381056 +H -1.74687612 1.20677948 0.04724915 -21.29485893 31.17698860 10.04915237 +H -0.99806798 0.04567495 -1.06048417 -21.30729294 1.12030053 -7.39871311 +H 1.44465923 0.56652415 -0.77008480 11.91742706 25.06527710 -10.31805134 +C 0.14530499 0.03149213 0.59344125 -5.96711540 -56.77434540 -3.29277515 +C -1.32273293 0.23833993 -0.01808530 64.49256897 -48.85585785 8.66062069 +O 1.03739238 -0.25161076 -0.50245267 1.68472195 -5.46017170 20.97648811 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.3515625 pbc="F F F" +H -1.43890595 -0.04261626 0.04499329 -2.58901167 -16.45632172 -10.58075142 +H -0.27171803 -0.73808193 -1.24139941 -13.15035629 16.85300446 -9.77829361 +H -0.74988008 1.96914649 -0.40386763 -6.77718353 10.28148460 -7.23851109 +H 0.84527570 1.63080645 0.40630284 -32.31079865 -19.64773560 -10.94379711 +H 0.72931486 1.31501126 -1.24821329 9.42013168 13.91665363 -32.26061249 +H -0.25795770 -1.04518569 1.39416111 10.83698750 -0.83454370 -0.10529804 +C -0.37672150 -0.16038448 -0.29537192 -26.20470810 -21.42219162 9.14314270 +C 0.07656428 1.25944448 -0.39901713 55.40200806 20.70211220 32.65169907 +O 0.29732707 -1.01976323 0.58729970 5.37293291 -3.39246035 29.11242104 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.8359375 pbc="F F F" +H -0.48917454 -1.31430459 -0.63255769 -8.05420113 -23.28780746 -7.91463423 +H -0.79148257 0.47502047 -1.23857665 16.05123520 -45.84309769 18.53208542 +H -1.98997390 0.15442517 1.07170773 -3.71848297 -4.77274895 -17.71519852 +H -0.46969858 -0.22659287 1.73313308 12.84987354 -9.76007366 14.20328236 +H -0.69232571 1.32907271 0.98433238 2.97808218 6.17285442 -5.03873634 +H 1.41693759 0.47579589 0.31310838 -16.29873657 -8.06115246 -8.85979366 +C -0.27858835 -0.28003755 -0.43222728 -41.75839615 93.57775879 -12.39944267 +C -0.90491611 0.25323355 0.85648638 -5.80674839 -4.27284336 19.14559937 +O 1.07837689 -0.03625684 -0.45904917 43.75737000 -3.75289869 0.04683685 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.0390625 pbc="F F F" +H -0.57660764 -1.28615212 -0.67026657 3.79847193 21.15743828 -0.64919782 +H -0.75700259 0.52706623 -1.19368887 13.25893974 -26.46501923 13.14698219 +H -2.05342436 0.33616307 0.81875616 16.43082809 -9.12728882 -8.28136349 +H -0.80510265 -0.44272026 1.68974471 22.08385849 -38.58576584 53.36618423 +H -0.61162323 1.22955155 1.03502202 12.25462341 12.02666855 17.71265793 +H 1.21938944 0.41082615 -1.21379507 23.70157242 14.03903961 -24.59018326 +C -0.29376757 -0.20132971 -0.40779039 -14.72963333 -11.36149788 -27.50355721 +C -0.92128670 0.19647111 0.88363361 -52.43215561 47.41542816 -39.16868973 +O 1.13788557 -0.04525437 -0.38655707 -24.36650085 -9.09899902 15.96716881 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.703125 pbc="F F F" +H -1.45666134 0.27539563 -0.23977017 -33.05673218 -0.04288244 -0.22165346 +H -0.18851714 -0.13814463 -1.42816246 -5.17585993 6.77321243 -17.33897400 +H 1.37903249 0.85525727 -0.02389291 57.58058929 2.39082384 -8.04538536 +H 0.14404508 2.16390276 -0.55387473 17.63648605 -32.29357910 10.82464600 +H 0.29274240 1.62288308 1.07114100 -10.23369408 -4.92218161 29.93133736 +H 0.31242073 -1.01058650 1.09121060 12.38643456 9.51023293 40.08850098 +C -0.40961096 0.09678593 -0.38593292 4.99201679 -74.81774902 19.45375443 +C 0.39610326 1.21004820 0.07991633 -19.78180504 69.01951599 -27.56499290 +O -0.02035437 -1.21855426 0.23497656 -24.34743309 24.38260269 -47.12723541 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97073.46875 pbc="F F F" +H -1.40103173 -0.13505770 -0.41215083 -70.07287598 -9.91106701 18.69851494 +H -0.27410343 -0.61390245 -1.43780744 33.48836517 -24.21810532 -42.85371780 +H -0.38000351 1.89837229 -1.01944435 -1.97894907 -9.83743191 11.52511787 +H 0.02660654 1.71996737 0.73190868 1.92486048 -23.03474808 -14.68161869 +H 1.11514616 1.17495286 -0.68345934 31.64566422 9.67235947 9.62219810 +H 0.25925905 -1.81175506 0.55349338 -2.15012074 -18.44714546 -3.10600758 +C -0.36176115 -0.23418257 -0.45732576 20.56521606 44.74259186 82.17236328 +C 0.11360337 1.19645298 -0.27366450 -9.56674290 33.64611053 -42.44380188 +O 0.22743806 -0.86311722 0.69159895 -3.85541582 -2.61256599 -18.93305206 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97067.6640625 pbc="F F F" +H 0.12549745 -0.81275684 1.31667602 5.03597450 -3.78990555 -1.28133440 +H -0.43211240 -1.28015578 -0.37668005 -13.17612934 -14.00160027 14.37419510 +H -1.95687532 -0.12698744 0.68508166 6.23876333 38.43666077 1.66923857 +H -1.00999308 1.56854260 0.69893193 4.43682146 -22.21306610 1.28404188 +H -1.39264739 0.59538698 -0.77898324 -7.38451385 18.24472046 -21.45725632 +H 1.89682686 -0.56092387 -0.39668989 -12.78469849 -9.63428211 12.41480255 +C -0.11985849 -0.45706087 0.29021525 130.40530396 -53.70848846 -27.73112488 +C -1.10381448 0.53410500 0.26175055 -95.91230774 25.26953506 7.89074326 +O 1.09300745 -0.01906781 -0.48670262 -16.85919571 21.39643097 12.83669281 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.921875 pbc="F F F" +H -0.55100876 0.46864763 1.32674229 12.42325020 2.37226081 18.72117043 +H -1.48063993 -0.09782450 0.03319797 -2.04316235 -12.42062378 2.09086275 +H 1.00153518 0.78096861 -0.87854838 54.67321777 -10.90487480 -31.41204453 +H -0.58962625 1.22183335 -1.59806418 10.36896992 -0.29430956 13.30704403 +H 0.26847246 2.13686275 -0.26591361 -12.04780102 12.19308472 7.48212624 +H 0.52794570 -1.48228931 -0.44396493 4.72078323 -15.88209915 -60.57119751 +C -0.40748036 0.06664690 0.32158297 -56.28331375 13.74464417 -19.74552536 +C 0.04143735 1.14246356 -0.66572517 -17.68224907 2.75028992 -2.26408672 +O 0.32659316 -1.09854233 0.37341666 5.87030268 8.44162560 72.39164734 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.0078125 pbc="F F F" +H -1.29843020 0.09349653 -0.88897395 23.60119247 0.89659834 5.56870747 +H -0.20631646 1.42827153 -0.37998226 -6.71812773 7.11177731 7.80048704 +H -1.28088272 0.61956853 1.67600596 -49.01567078 27.10657120 26.92574310 +H -0.67936277 -1.18203092 1.55888116 -8.76591682 41.63827515 -16.57701492 +H 0.42137581 0.27026337 1.64237225 -10.73273468 -6.29588795 11.93836212 +H 1.50165856 -0.25831732 -0.31734824 40.42943573 3.20844626 38.71601486 +C -0.35239583 0.33550456 -0.29272151 -7.20585442 -32.05722809 4.46013355 +C -0.59609610 -0.05046819 1.27183282 95.22093964 -42.10915375 -60.46319580 +O 0.80910885 -0.27525795 -0.94234145 -76.81326294 0.50060010 -18.36923599 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97073.765625 pbc="F F F" +H -0.75846219 -0.56169814 -1.22063255 -12.46011734 -1.53762054 26.75724792 +H -0.30803147 1.06693804 -1.12660706 6.31053543 -3.28114223 21.48900795 +H -2.03356838 0.50760913 0.84039348 -15.30806732 9.96647644 -4.24638510 +H -0.88343853 -0.55045128 1.44501543 8.42763138 -81.35522461 44.44662476 +H -0.50618756 1.05407560 1.55373943 19.31320953 36.40158081 16.05973434 +H 1.78728974 0.22241502 -0.66641653 -16.51146126 -2.59663963 5.11500835 +C -0.29512057 0.13737315 -0.46254405 42.61153030 -2.41301942 -28.27748108 +C -0.96674252 0.32626507 0.94126081 1.86003733 19.57682037 -88.17608643 +O 1.11746168 -0.45769385 -0.41137609 -34.24329758 25.23876953 6.83233547 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.8046875 pbc="F F F" +H -0.16238759 -0.29204977 -1.54135478 -16.13599014 -6.99112892 25.94762802 +H 0.01395808 1.27701700 -0.97584826 -19.12426758 1.01255417 24.02531052 +H -1.13453579 0.40057608 1.57855725 25.43416405 -0.05768394 -17.65727806 +H -2.24132657 0.38641247 0.39500764 2.55889320 -11.74890709 -21.93027306 +H -1.37281930 -1.13865924 0.88505614 5.64745331 -3.52771187 -20.24337196 +H 1.64828968 0.41912824 0.62695152 -31.02643967 -15.79105186 -27.74542809 +C -0.12391654 0.24248832 -0.53370512 45.34848404 -14.40966034 8.39951801 +C -1.23675740 -0.08723224 0.55098224 -4.80903721 34.99928284 15.35037231 +O 1.22606266 -0.18294607 -0.07397582 -7.89326096 16.51431084 13.85352325 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97072.1484375 pbc="F F F" +H 1.18522012 0.75022686 -0.56905675 8.84900379 -23.21812820 22.53730202 +H 0.36007804 0.98931378 0.97492576 -3.54095173 28.92063904 10.96747780 +H -1.60870159 -0.21907967 -0.95537585 30.78778076 25.96822166 14.48419189 +H -1.40063167 1.47192204 -0.35662329 -6.31181812 13.09188652 -10.43659878 +H -0.53552669 0.83509481 -1.82974923 12.93901634 19.25283051 -40.62421799 +H 1.20629954 -0.87749004 1.28879678 -41.06355286 -11.30555534 -31.59579468 +C 0.35854247 0.33911768 0.11066212 -4.97519779 31.40541077 -37.83849716 +C -0.83230513 0.66430324 -0.83230567 -48.69036102 -61.10742569 49.24679184 +O 0.40556428 -0.93920463 0.63289976 52.00608444 -23.00787735 23.25934219 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.4296875 pbc="F F F" +H -0.96895874 -1.15301418 -0.42260045 2.66704845 33.73279572 8.62375641 +H -0.82961071 0.68455696 -0.88079149 -32.83833694 4.34547901 -19.63871193 +H -1.60691571 0.60881203 1.21545899 13.81389427 4.23096180 10.18021107 +H -0.31842718 -0.49409530 1.77308285 7.04102707 21.10257339 3.48377323 +H 0.06271647 1.27020657 1.35827374 18.51853180 17.40811539 -0.69896305 +H 0.94542575 -0.75902021 -1.54296327 -7.27700424 13.16399574 19.97438812 +C -0.43329865 -0.12509464 -0.27172554 -2.47933888 -14.01144218 -44.22811508 +C -0.50242823 0.39572436 1.09704947 -55.46267700 -54.50992203 39.58680725 +O 0.87347472 -0.21317428 -0.71409506 56.01685715 -25.46256447 -17.28314781 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.078125 pbc="F F F" +H -0.29628962 -0.32103932 -1.50281620 2.27873349 -0.34927225 6.26168489 +H -0.24729978 1.33316052 -0.77163368 12.16467094 -19.89010429 1.88281989 +H -0.87933195 0.41591176 1.54130971 -2.76853180 7.53514099 -26.42538643 +H -2.11039352 0.32653284 0.27006689 -39.42607880 7.04423666 -10.47204494 +H -1.22548616 -1.06085610 0.99257886 -5.19823551 -39.06605911 -13.67549706 +H 1.35120046 0.16748156 0.78340483 -0.80998218 18.19472694 34.70809555 +C -0.09294194 0.21072149 -0.53944302 -34.81135559 15.08744812 23.04319000 +C -1.17567503 -0.08729610 0.54222989 50.76769638 31.95962715 32.07653427 +O 1.16695869 -0.14700343 -0.08480363 17.80308151 -20.51574707 -47.39939499 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97066.8671875 pbc="F F F" +H 0.85842335 1.22324252 -0.64460319 -19.94879532 -3.06278968 -2.33971095 +H -0.56571144 1.37254965 0.55200738 20.79466820 -6.84826040 -2.55591774 +H -1.64957333 0.22926788 -1.49773276 40.27176666 -5.87257767 -13.22717857 +H -0.22974102 -1.09378541 -1.14870799 -24.20182419 -7.57146645 -14.07557011 +H -1.84406853 -0.55146861 -0.20795874 36.12886429 -16.60295105 15.71113014 +H 0.94222301 -1.13518190 0.39994305 -0.84352696 -18.63227081 -23.10904694 +C 0.06361980 0.66513759 -0.06713187 0.03029299 -47.61368561 22.63509750 +C -0.89972144 -0.28371578 -0.78908390 -47.41791916 41.53832245 -17.18915558 +O 0.78436536 -0.28923795 0.80321926 -4.81351662 64.66567993 34.15035629 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.609375 pbc="F F F" +H 0.42029527 0.22366452 1.44236302 4.99400473 -4.67162657 -20.28667450 +H -0.24677067 -1.20701206 0.73995024 0.79430199 -43.86857605 3.24445438 +H -1.98016524 0.12836680 0.95041645 9.45286179 14.59738350 -21.08289719 +H -1.00314903 1.55975533 0.29201344 -13.51565742 11.70167828 -4.11817884 +H -1.61402631 0.30245927 -0.88922310 0.44537807 0.58488107 10.46375275 +H 1.89227045 -0.00039372 -0.26726195 23.55524445 8.63728714 15.55044937 +C 0.06867869 -0.22905464 0.44813383 9.58476734 22.84518051 19.06245422 +C -1.24597704 0.49773687 0.15119752 5.28376675 -7.26218081 5.24493647 +O 1.04321575 -0.26522294 -0.59281331 -40.59466171 -2.56402636 -8.07829762 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.2578125 pbc="F F F" +H 0.57753938 -0.26042020 1.41340101 -3.35209846 -6.24386311 -11.72037220 +H -0.27683425 -1.50087607 0.48117980 -3.95501995 -9.67488003 -11.65620232 +H -1.86274266 0.88068789 1.09261739 26.18557358 -22.39348602 -1.59821987 +H -0.58468473 1.52003384 0.06669663 10.31608391 19.28608894 -5.99449921 +H -1.74729121 0.32289174 -0.61050183 23.12969208 8.04049206 23.91002274 +H 1.48275793 -0.91336626 -0.67675930 1.37445545 20.20788765 -11.49587250 +C 0.06372580 -0.45638248 0.41100752 -17.67286873 53.27270889 48.82402802 +C -1.07560325 0.58837265 0.31051540 -54.89299011 -16.88244629 -26.03943253 +O 0.91145670 -0.10226297 -0.65294045 18.86717796 -45.61249924 -4.22945404 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.6953125 pbc="F F F" +H -0.25585398 -1.03632641 1.07314396 -5.21062040 11.08990765 -4.27544785 +H -0.77967870 -1.14611816 -0.56945521 -15.73847771 -3.59025192 -17.44817543 +H -1.97674453 0.80225354 0.71465719 -29.09073257 -12.13973427 -11.16333199 +H -0.64576894 1.70500934 1.01874352 15.47905445 -31.93885422 -8.47642803 +H -0.91359609 1.51285481 -0.62021315 -12.94720268 2.21982837 -28.79885101 +H 1.16701567 -0.95816040 -1.11972165 8.04666805 16.11998940 18.11374664 +C -0.26523197 -0.46226433 0.09997404 37.76802063 12.21405220 36.58649826 +C -0.99919581 0.90011054 0.26352081 40.34911728 14.91681480 34.21388245 +O 1.16362643 -0.38419241 -0.30419451 -38.65582275 -8.89175320 -18.75189590 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.8828125 pbc="F F F" +H 0.20445351 -1.53505337 -0.12321536 -8.09051418 0.00395966 11.58025551 +H 0.41599274 -0.46118268 -1.46591413 7.02609491 13.35092735 38.95508575 +H -1.18378043 0.99134552 -1.06359684 -5.87845993 -6.56179523 23.31773758 +H -1.84124374 -0.60614139 -0.80138808 -10.02476501 1.79664922 4.52702951 +H -1.68752778 0.50120062 0.62117720 7.35715389 -4.20942497 10.27543068 +H 0.56513238 0.02962640 1.36828303 8.44014931 8.46672249 20.82298851 +C 0.13261892 -0.43456978 -0.32241401 60.80906296 -20.10235596 -26.90921783 +C -1.19489312 0.14205341 -0.29432109 -56.33665848 22.01710320 -57.42881012 +O 1.01957810 0.28754804 0.55525231 -3.30206108 -14.76178741 -25.14049911 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.4609375 pbc="F F F" +H -1.15255105 -0.80605322 -0.67457312 -2.39610529 24.96912384 -0.89727235 +H -0.72916615 0.96278405 -0.73110938 -54.36672974 129.92546082 -58.41862488 +H -1.26416278 0.60009325 1.75935268 -11.64885712 -3.10015845 -9.57669926 +H -0.25271109 -0.87838936 1.66185737 -5.93958664 10.80466080 -14.64591599 +H 0.40672261 0.71343213 1.53775632 28.54456520 18.96804237 -3.34626818 +H 0.80594969 -0.27244100 -1.75085461 10.50166607 2.95717525 48.41679764 +C -0.51099074 0.08440843 -0.37623459 53.79627228 -148.73901367 101.00816345 +C -0.42901123 0.13832743 1.18980730 -23.11785126 -25.30924225 5.51224899 +O 0.84330410 -0.18742503 -0.72429711 4.62662601 -10.47603035 -68.05243683 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.8125 pbc="F F F" +H 0.28117040 0.48689410 1.44914973 0.15870452 0.79195595 -16.13315964 +H -0.44996205 -0.97132635 1.03857696 -18.93950272 -44.19644165 9.83235550 +H -1.83529460 1.21679926 0.50771284 22.69700623 -25.56812668 -42.21875763 +H -0.59785068 1.20040977 -0.86691761 46.94896698 78.96804810 -74.62504578 +H -1.57004511 -0.22645447 -0.79064667 -23.80201340 5.85803127 -13.22854996 +H 1.53072619 -1.21630752 0.08712911 -17.80253792 33.58327103 -14.24109364 +C -0.03789052 -0.12904899 0.53733647 8.08964539 58.22702026 25.90766144 +C -1.14513528 0.62950736 -0.26427460 -38.96345901 -67.69083405 120.65109253 +O 1.05442691 -0.40665731 -0.29475999 21.61318970 -39.97291946 4.05548906 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.5859375 pbc="F F F" +H 0.70759362 -0.22505045 1.36650395 20.06298447 -8.25618076 3.16743326 +H -0.32090962 -1.56152749 0.50151855 20.08385849 55.17464828 0.90977883 +H -1.62646937 0.62286812 1.28691816 -22.00198364 -3.38075972 22.87286568 +H -0.47739837 1.63607633 0.43398061 8.33376980 11.09668732 5.78002930 +H -1.48565733 0.61152148 -0.54880685 0.60780239 -3.14064169 25.49230003 +H 0.66572851 0.58987671 -1.31679964 -4.61444283 -26.52038383 35.69848633 +C 0.11291688 -0.42155442 0.46595931 -27.26726532 -19.64322090 -43.72365952 +C -0.94537801 0.64604902 0.46316415 -14.15310383 -0.72688866 -46.58620453 +O 0.78469825 -0.27406678 -0.80605656 18.94837952 -4.60326004 -3.61102581 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.390625 pbc="F F F" +H 0.36418876 1.50456190 -0.23429354 11.68141460 11.11122036 -7.04985142 +H -0.04207305 0.57852268 1.23642313 -1.37049937 23.25865173 49.98741531 +H -1.40144312 -1.00705230 -0.05008134 -5.09245872 -23.69318390 23.75076485 +H -2.30105805 0.59875572 0.04136978 47.87195206 -16.42753220 -12.65598583 +H -1.27712023 -0.11432985 -1.45005703 -7.48896122 19.58208466 27.78286362 +H 1.36141944 -0.63316274 -0.79066598 -4.11086845 1.93410957 10.93098259 +C 0.12351968 0.52936840 0.19523905 -52.11751175 -33.73244858 -9.54948521 +C -1.30288196 0.03852862 -0.28853747 -5.50593567 20.19189835 -53.27009964 +O 1.09293020 -0.48483136 0.14861730 16.13286781 -2.22480249 -29.92660713 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.1640625 pbc="F F F" +H 0.94871104 1.01927137 -0.39721227 -6.44090652 11.72068977 -12.85697746 +H -0.35526747 1.28168476 0.74868745 -17.22659302 1.13718033 -12.00646687 +H -1.13887060 0.88277948 -1.56589007 3.22623062 -1.15442038 -9.84821033 +H -0.27646637 -0.59700257 -1.64931500 42.24365234 -62.04008865 -54.39111328 +H -1.73773634 -0.36601809 -0.66943944 -21.88959503 -29.17591476 14.06914711 +H 0.90034258 -0.12765154 1.65699685 17.74486542 30.96055603 59.20044708 +C 0.03339877 0.53794837 0.01346894 98.94897461 0.56402826 92.85742188 +C -0.78692800 -0.01136788 -1.00135088 -76.76863098 75.40825653 -2.72700596 +O 0.67014253 -0.52725697 0.85979623 -39.83800125 -27.42028809 -74.29725647 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.75 pbc="F F F" +H 0.22916575 1.41569042 0.44614145 5.81777525 34.12458801 -11.96339417 +H -1.12284422 0.41232899 0.91093326 -7.23861361 9.21324539 -10.02138424 +H -1.10187125 0.81171310 -1.68894887 -26.36485672 6.18359995 -7.08275318 +H 0.46448976 0.13545559 -1.62410295 -5.79209709 -19.71149063 -7.32700062 +H -0.96376854 -0.94121331 -0.97089940 3.58058214 9.66436100 -26.21594620 +H 1.39545250 -0.09077843 1.34398985 -46.22964859 -17.81103516 -32.80607224 +C -0.23563977 0.46778148 0.22748408 2.58959818 -10.82081318 95.26371002 +C -0.53416508 0.08521438 -1.12589574 21.22280502 -14.45771885 -26.72871780 +O 0.64708698 -0.52504575 0.77415448 52.41444778 3.61526918 26.88156128 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.1484375 pbc="F F F" +H -0.73682725 0.55571479 1.26492059 1.00693154 11.19785881 40.88846588 +H -1.54332459 -0.12344463 -0.17249043 -2.42740822 -5.95977783 11.83964539 +H 1.21174181 0.83667338 -0.54035479 1.80832291 13.40424538 -0.93911743 +H -0.03730540 1.01513660 -1.73960245 -16.22496796 -10.82692909 -19.08332443 +H -0.02866895 2.23016834 -0.39262196 5.97056627 -44.52239227 -11.35325813 +H 0.58475548 -1.33138335 -0.57564455 -14.12200928 10.92669964 47.45598984 +C -0.57441497 0.16182739 0.30095145 32.24401855 -69.55067444 -75.94404602 +C 0.13210376 1.07962012 -0.67352748 23.90754890 61.86655807 43.96949005 +O 0.36660522 -1.13256133 0.41550365 -32.16299438 33.46441269 -36.83383560 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.1328125 pbc="F F F" +H 0.32139108 -0.95888156 1.21450186 -4.38407135 -6.39391899 23.19548988 +H -0.39804986 -1.37739444 -0.41399473 -11.49537849 -16.03487206 5.91789246 +H -2.00497770 0.14030634 0.84993494 20.68727112 23.14731979 -27.70233345 +H -0.73508245 1.48899257 0.87678057 -5.05838490 -30.91152191 -24.46774673 +H -1.32684398 0.85840696 -0.79243344 1.43549013 -4.88845253 10.45105076 +H 1.63384819 0.32923028 0.09341360 48.81092072 27.78359222 48.36164093 +C -0.09571760 -0.59442294 0.28625640 44.96987915 54.79461670 -74.66072845 +C -1.06952918 0.55295402 0.25207269 -46.51465225 -0.91278362 70.67899323 +O 1.03279340 0.00075515 -0.51929623 -48.45106506 -46.58398056 -31.77424812 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.3515625 pbc="F F F" +H -1.23230088 -0.52594817 -0.70793939 2.94651604 16.45644760 -5.18387556 +H 0.41058499 -0.21906830 -1.43216097 -7.24503613 -2.02001071 6.44202518 +H -0.92515790 1.57437003 0.73965973 14.31397057 -1.13240731 -0.60634041 +H 0.89952755 1.66259050 0.35145551 -14.38709259 -1.87938070 -11.43158245 +H -0.50358069 1.85722530 -0.96413308 17.05091095 8.73563099 14.61823463 +H 1.06998205 -0.60181046 0.69109905 -5.99062729 -32.35658646 12.56703758 +C -0.19384325 -0.17031370 -0.46934348 -9.40975189 13.90247726 -17.87979317 +C -0.12267477 1.35978937 -0.02174776 -33.57976913 -34.50972366 -14.04470062 +O 0.25524592 -1.12910867 0.45194605 36.30088043 32.80355072 15.51898766 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.546875 pbc="F F F" +H -0.43288380 -0.38977265 -1.45652080 -9.63449860 16.73270226 1.77111292 +H -0.03413373 1.24986458 -0.64353704 -0.51087165 55.36733246 -23.55252075 +H -1.75877416 -0.89336735 0.80072796 -4.68667316 -9.83842182 -10.72166443 +H -0.59195274 0.05092175 1.63597941 15.70379257 4.08813715 14.53162670 +H -1.87612832 0.87303221 0.81193322 -15.40552521 16.01171303 -3.75709867 +H 1.30356264 -1.09482408 0.02770553 -11.35359001 -36.06755066 5.58113050 +C -0.15129527 0.21845165 -0.55981994 6.94101143 -91.20655823 69.78813171 +C -1.18861985 0.04205427 0.73048514 36.49435425 -6.82143259 -42.10770416 +O 1.21939266 -0.18279462 -0.20222241 -17.54799843 51.73407745 -11.53301239 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.7890625 pbc="F F F" +H 1.13300955 0.46708715 0.76276177 40.30001831 3.22931862 34.02473068 +H -0.69293243 0.74699223 1.08534276 11.95277214 -8.78532314 21.38338089 +H 0.81821704 1.58546543 -1.18012428 35.67378998 14.91226578 -15.77916527 +H -0.41650033 0.35037977 -1.65941322 6.80056858 -9.60547447 -11.54035664 +H -0.83827835 1.72227383 -0.72785312 -13.55409050 19.39004898 -2.82169437 +H -0.93724251 -1.35253322 0.02550396 23.13226891 8.03207874 10.08797169 +C 0.13193168 0.27056357 0.51267606 -55.12273407 -29.54621696 -72.43569946 +C -0.02753328 1.02095842 -0.88691866 -35.01808167 -29.15719032 36.00043488 +O -0.01961037 -1.19137013 0.38764867 -14.16451168 31.53049469 1.08039665 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.1484375 pbc="F F F" +H -1.35410333 0.15580469 -0.56703180 -6.73939705 12.43111801 -3.98267770 +H 0.00708233 -0.33904868 -1.52004504 14.63302422 14.34191227 -8.79749584 +H 1.41723835 1.15369153 0.62089342 -34.24835205 -4.59726191 -20.39793777 +H 0.30983561 2.15927219 -0.39181197 2.72840691 37.00704193 -35.95500183 +H -0.38479862 1.41134012 0.92181057 3.92671680 7.12821770 22.14388084 +H -0.49144906 -0.97018695 1.16530800 19.58616257 -12.04700851 -35.03013229 +C -0.25569388 0.04113370 -0.51850736 -3.02527332 -59.55718231 9.80486393 +C 0.36085185 1.24940217 0.13458653 21.05584335 -29.17632103 41.57326889 +O -0.04774451 -1.19385588 0.27377376 -17.91713333 34.46948242 30.64123917 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.5625 pbc="F F F" +H 0.39011398 1.42051613 0.08234655 5.09735298 43.94800568 0.34851611 +H -0.98318678 0.49512902 1.04312587 10.51705360 25.33583641 -17.32424927 +H -1.52198565 0.49669540 -1.60572958 -4.95352650 12.85770035 16.33852386 +H 0.03796958 -0.06017435 -1.86905956 5.40066719 -5.03098726 12.80272675 +H -1.14365590 -1.06083190 -0.96041214 5.99633360 1.26895714 9.08057022 +H 0.76708996 -1.24367571 0.27008238 0.78539914 30.68373108 18.37768173 +C -0.17745320 0.53985602 0.23570947 -12.43605423 -82.53111267 35.68612671 +C -0.71980190 -0.03127981 -1.03826523 -8.08200455 -6.41636753 -51.41773224 +O 0.82808119 -0.38488355 0.79396963 -2.32522058 -20.11576080 -23.89217377 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97083.296875 pbc="F F F" +H -0.54345185 0.22554527 -1.35897672 0.68685818 -1.94896698 6.86846447 +H 0.95295197 -0.61634153 -0.99714202 5.20069075 8.97991180 6.05488873 +H 1.09730756 1.11496437 1.13151896 -6.21254158 -4.79292250 0.95878172 +H 1.27167261 1.68991268 -0.49499664 6.36876965 13.13032532 -10.31621075 +H -0.29732364 1.92211413 0.31727564 -9.96973324 7.69762564 3.97742271 +H 0.03565761 -1.70729828 0.60264438 -17.24943161 15.50531578 -4.37520075 +C 0.12377619 -0.05006449 -0.49853149 -29.72013283 -40.11221313 -4.69659233 +C 0.53937793 1.23905921 0.17655660 15.02190590 -16.78689766 8.96594906 +O -0.65644586 -1.05828607 0.29208407 35.87361526 18.32781982 -7.43749905 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.46875 pbc="F F F" +H 0.63984674 -0.33131149 1.36907017 -29.55704117 18.14610291 12.48406506 +H -0.25640482 -1.52531207 0.54915756 -6.12248135 21.27595901 -17.85634995 +H -1.91048372 0.52203596 0.86645591 -24.75088120 3.00722623 24.97231293 +H -0.58462781 1.48523593 0.19299345 8.20682240 48.24674988 -1.51024282 +H -1.59812438 0.46765384 -0.85814345 8.74799061 -4.55159760 1.00686932 +H 1.30631530 -0.90080100 -0.93371820 12.10917854 -35.60948944 -16.00734711 +C 0.00054693 -0.40604901 0.44521937 20.63094330 -32.91839218 2.91334295 +C -1.13115335 0.58338988 0.14340831 12.94941902 -44.84624100 3.38624573 +O 1.00009620 -0.11542675 -0.51658571 -2.21394777 27.24968338 -9.38889790 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.6484375 pbc="F F F" +H -0.59035480 -0.46227011 -1.39894331 -27.50185394 -13.14159679 -17.71570396 +H 1.04726374 -0.05290144 -1.01756608 9.87466621 11.90151691 -19.80673790 +H -1.26603603 1.10462832 0.58475977 -25.29076576 -0.90333140 -3.60902762 +H 0.33866802 1.19167972 0.97332639 -4.49306917 17.68034172 -28.58861732 +H -0.34073660 2.25507140 -0.43184218 7.32995892 -23.31985474 -5.83332586 +H 0.82391965 -1.62235808 0.06344899 -3.84834671 -10.66584492 17.13042450 +C 0.03563742 -0.10910228 -0.60103053 34.78303146 34.02825928 26.07233047 +C -0.33422971 1.22385943 0.03106388 14.81119347 4.42099380 47.93186951 +O 0.22328839 -0.98900843 0.50515991 -5.66481352 -20.00048065 -15.58120823 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.8125 pbc="F F F" +H -0.42185971 -1.50359035 0.40978828 13.27119255 33.65780258 -11.78033638 +H -0.89638102 -0.60491168 -1.03968883 -8.22323990 2.98466849 -6.21567249 +H -1.89764643 0.52891791 1.09144390 -7.10745144 -22.22679901 12.72381592 +H -0.26843664 1.13384140 1.50121868 15.72705173 -16.83782005 16.05809784 +H -1.13991082 1.63496935 0.19748475 13.47927475 -17.13646126 -16.49701691 +H 1.07546389 0.26876372 -1.34163451 -1.59826028 -3.14355326 7.47912598 +C -0.30515212 -0.46014291 -0.12058745 28.38363457 -21.89691544 6.20211124 +C -0.87390566 0.65964717 0.72533715 -21.29838181 50.78303146 -17.41455078 +O 1.10862029 -0.24171309 -0.50555515 -32.63381958 -6.18395042 9.44441605 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97072.140625 pbc="F F F" +H 0.87223446 1.36938703 -0.08310458 13.49304295 -8.80996513 -32.21881104 +H -0.46767053 1.27049434 0.75172168 -30.98041153 -3.08374882 19.15230751 +H -1.19380474 0.88373154 -1.57555652 1.69136429 -17.92879868 -9.13262272 +H -0.33382708 -0.84121877 -1.65952849 10.57027149 35.08444214 7.83048820 +H -1.73941040 -0.66551512 -0.74011976 29.33473969 36.91192245 13.39621544 +H 0.83915734 -0.31826806 1.66721129 14.88486385 20.27946663 62.32387543 +C 0.09188286 0.60271335 0.10050736 3.20452452 -57.90974426 12.59219837 +C -0.79588723 -0.00977168 -1.01990509 -22.13182068 -8.70576859 -8.43566513 +O 0.65589797 -0.55222410 0.79346746 -20.06656647 4.16219425 -65.50798035 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.2421875 pbc="F F F" +H 0.15744247 -0.24862756 -1.46509027 19.87131882 9.81702232 35.89244843 +H 1.41951156 0.54787266 -0.33690888 -8.10563469 -15.14961624 5.48086452 +H -1.75096536 0.86881894 -0.33787742 43.10116577 -0.28080845 15.60134220 +H -0.56272149 1.74961913 0.82150006 -0.86006761 -12.50800323 -2.38121557 +H -0.51855350 1.93730032 -0.90009016 11.57491875 13.63305187 -16.65296936 +H 0.06108690 -1.94015002 -0.04299810 6.44367170 29.65429497 6.20509052 +C 0.38565862 0.08835367 -0.34745836 -13.28443527 -59.36614227 -45.48677444 +C -0.62123573 1.17026114 -0.13897164 -61.65558243 9.39445496 19.53282928 +O 0.25201762 -1.12856317 0.50763065 2.91464210 24.80575180 -18.19161987 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.546875 pbc="F F F" +H -0.63854945 -1.45022774 0.00411815 5.81401825 18.80710983 -10.99229050 +H -1.03935301 -0.01623638 -1.14652491 9.18823051 -12.88144112 8.66331387 +H -1.83337748 0.59750783 1.15624082 14.55153465 -14.63156796 16.69545364 +H 0.06119363 0.35656169 1.70195675 -12.90657425 -1.62440813 18.81886292 +H -0.55321401 1.67721236 0.61080897 1.69966197 -33.61835098 10.53915691 +H 1.04940701 0.26472124 -1.36000192 6.42753506 28.10695076 -43.20649719 +C -0.39517143 -0.36875522 -0.27953342 2.74633336 20.35416603 25.47029114 +C -0.72773379 0.56895757 0.96541160 5.16810989 30.53920174 -68.08251953 +O 1.02899039 -0.24044476 -0.57578099 -32.68885040 -35.05166626 42.09422302 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.5546875 pbc="F F F" +H -0.32874241 -1.31270301 0.58070070 -11.71950340 -43.18620300 22.07132912 +H 0.95377868 -0.90132409 -0.76256764 -23.72332954 -5.79722357 34.87493134 +H -0.40323991 0.86868268 -1.40547466 4.54152679 25.95677948 -15.34959698 +H -1.16507232 -0.72983819 -1.68422258 -0.14040875 6.32249928 0.31727409 +H -1.84694529 0.33190197 -0.39439589 22.37866592 0.44894457 -11.56209660 +H 1.34140158 -0.05791176 1.37570333 -24.47973824 31.87274551 -15.56113529 +C 0.10011178 -0.55892438 -0.02060825 84.59917450 47.84319305 -17.69254303 +C -0.87370712 0.03547077 -0.92285269 -65.73285675 -8.06012058 -0.95641232 +O 0.67194694 0.50633311 0.85253620 14.27647591 -55.40061951 3.85824680 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.4921875 pbc="F F F" +H -0.51690483 -1.25939190 -0.53308767 -7.24554920 -0.15853739 -20.13655090 +H -0.74036843 0.38447040 -1.27304351 -20.31114197 27.22597504 -38.96758652 +H -2.01462626 0.23626383 1.01287222 -20.83939934 -3.15215898 -11.06211853 +H -0.58935457 -0.38203052 1.69411087 24.87146759 -44.09235001 35.21107483 +H -0.55064023 1.18992579 1.11848211 -3.86271501 8.23786163 3.36185861 +H 1.40361905 0.02463999 -1.32756329 2.73609996 -1.21515846 24.57256508 +C -0.35714820 -0.16089480 -0.46433634 63.83984756 -62.79892731 66.27238464 +C -0.93782318 0.17814203 0.88675743 6.06751823 67.74400330 -25.91586304 +O 1.16158581 -0.02525599 -0.36069080 -45.25612640 8.20929241 -33.33575821 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.8984375 pbc="F F F" +H 1.20766413 0.89737993 -0.14991932 6.11627960 16.96778870 -4.27342224 +H -0.04465484 0.91170788 1.20029640 12.61596966 9.46002865 11.38466358 +H -0.93602240 1.59714150 -1.10856366 -8.27882195 -7.90693378 -8.35620594 +H -0.88484991 -0.27107394 -1.35925460 7.16794586 0.24568987 -28.12688828 +H -1.86188340 0.36432272 -0.19276935 -27.13528061 4.19252253 24.80969238 +H -0.06826169 -1.52352893 0.49256909 -35.67979431 -8.69709587 4.65406895 +C 0.28306741 0.48177159 0.24196932 -30.05402184 -61.37319183 6.31196022 +C -0.93113267 0.57435894 -0.67385012 30.62555885 15.50330544 -8.33168411 +O 0.64947921 -0.91741049 0.39462146 44.62216949 31.60788727 1.92781460 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.4921875 pbc="F F F" +H 0.32973212 -0.92617190 1.18425643 -12.16357040 7.62556410 4.54178143 +H -0.46674961 -1.52154481 -0.22528309 8.52048206 12.52636623 -14.62242508 +H -1.99777329 0.36327013 1.04063463 2.89908552 -9.58313179 -27.02024460 +H -0.78749686 1.45541739 0.70014036 30.41459846 30.39299011 22.61040497 +H -1.39494574 0.91834468 -0.67171758 -29.29206848 0.58668303 -49.29327011 +H 1.66523814 0.34186879 0.10057928 45.22424316 30.10881424 56.53332901 +C -0.04593383 -0.56514823 0.19050504 -8.52325344 25.94204903 25.20829201 +C -1.17151499 0.55454588 0.28905070 20.76587296 -51.53785324 53.83641052 +O 1.08094478 -0.03189909 -0.49410048 -57.84539032 -46.06147766 -71.79428101 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97072.875 pbc="F F F" +H 0.08084915 -1.47936654 -0.20012264 20.44784927 -32.19862366 13.41806030 +H 0.58214575 -0.19537333 -1.40734434 -1.04190469 -13.81474781 29.29997635 +H -1.17784607 1.13631725 -0.65841556 -20.25459671 -6.57192945 -6.27654505 +H -1.84044647 -0.59426141 -1.07445276 -7.37011814 3.57254100 -11.83455849 +H -1.63969684 -0.03432003 0.55309409 -41.23709869 -4.23308754 74.83628845 +H 0.76678497 1.13557112 0.55223483 -20.47581100 86.57489014 -9.54256058 +C 0.16165790 -0.42100567 -0.34422484 37.43930435 52.26415253 -20.25766945 +C -1.27553582 0.05281625 -0.39843875 55.39274597 31.71313477 -39.82351685 +O 1.03949511 0.27828437 0.69831759 -22.90037727 -117.30634308 -29.81947708 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.1328125 pbc="F F F" +H 0.60349935 -1.14049315 -0.97059363 -9.23260212 0.94621706 -0.30629158 +H 1.43228078 -0.40233195 0.44204846 -9.89972115 1.70748734 -14.48409271 +H -0.23021173 1.41539431 0.41400194 16.96987534 20.48636436 -43.23728180 +H 1.13421404 1.54805589 -1.04264522 -19.58846092 -1.06058693 19.46501350 +H -0.51848692 1.11915457 -1.41695857 -32.70470428 1.69593441 -18.36830139 +H -0.51820606 -0.09013560 1.42095399 1.35584974 12.56263638 19.96456337 +C 0.46824777 -0.37850595 -0.17650671 16.42054939 20.69020462 20.25759125 +C 0.18638143 1.06636775 -0.62167025 52.04486084 -3.92828941 31.05608368 +O -0.61138242 -0.67079437 0.67183852 -15.36565018 -53.09996796 -14.34728527 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.65625 pbc="F F F" +H -1.04779077 -0.54559326 -0.96381927 -20.55528450 16.63244057 15.68517494 +H -0.64160228 1.22134340 -0.63544488 -3.93355989 37.97282791 -21.04546738 +H -1.52218628 0.54375774 1.51258910 -30.47239685 3.66461778 11.32436943 +H -0.42722189 -0.86763215 1.61636066 1.29016137 -24.57905006 5.88345909 +H 0.18993291 0.82533658 1.73002768 -12.63550758 -18.90518570 -18.10891151 +H 0.96421403 -0.59166032 -1.65920115 -10.45709991 -0.62625074 -15.61909389 +C -0.47375873 0.21148290 -0.36846256 68.93341827 -88.83132172 28.08796883 +C -0.57726407 0.12296065 1.23161769 35.85667419 39.40390778 -48.69285583 +O 0.94546700 -0.28804919 -0.74879789 -28.02640152 35.26802063 42.48535538 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.71875 pbc="F F F" +H -1.17828298 -0.24002738 -0.85245150 -11.56617451 12.73655224 -17.01194763 +H -0.23432235 1.40270519 -0.66432321 -31.25164032 -15.20196533 18.96416664 +H -1.32726085 0.35122100 1.75023186 -32.60946655 22.60165024 13.78495312 +H -0.61249930 -1.07151592 1.12984204 3.95912695 -39.69499207 10.83610821 +H 0.40239686 0.35283324 1.45649898 21.46835136 1.31096864 35.22459412 +H 1.52721858 -0.22704925 -0.20038374 46.48962021 12.55321026 53.47724533 +C -0.40777805 0.32252824 -0.31305206 31.43956757 15.07153702 -34.13387680 +C -0.55228537 -0.01257047 1.12590981 22.45143890 18.47117996 -14.39479446 +O 0.81028563 -0.26857257 -0.77522928 -50.38082123 -27.84814262 -66.74644470 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.296875 pbc="F F F" +H 0.18483315 -0.79998571 1.37581789 2.80178905 16.61855888 -28.50851059 +H -0.28008831 -1.45758688 -0.23968510 -14.45535278 21.24179459 16.10959435 +H -1.97765076 -0.01073992 0.70319116 -65.58941650 -34.22571564 15.05555344 +H -1.10855246 1.39996040 0.95666695 9.00524807 11.02593422 -1.66824627 +H -1.37644839 0.91102350 -0.81592375 -5.64470482 -9.75095749 29.37003517 +H 1.47580159 -0.82991260 -0.94802541 -7.93743753 20.01678276 13.62931347 +C -0.02186530 -0.45663059 0.27594018 1.21389675 -27.69449425 -7.00361395 +C -1.23347747 0.55569202 0.26462618 82.06222534 8.76081467 -44.13304138 +O 1.13648796 -0.02486450 -0.47081870 -1.45625877 -5.99271965 7.14891434 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.2109375 pbc="F F F" +H 0.65778464 0.75044930 1.08283556 12.86550331 -4.44731951 8.89859295 +H 0.26095733 -1.09295344 0.89084709 2.54394531 13.88696003 19.79087448 +H -1.66381395 0.40649387 1.36441898 -10.72889805 -6.68189955 25.29390717 +H -1.38104343 1.36172736 -0.03647131 2.00914025 -12.03300476 -2.20896292 +H -1.85591197 -0.33235022 -0.22644038 -21.79654884 -31.42030907 -23.53842926 +H 1.39557076 -1.02558887 -0.66863447 14.32873726 -18.31787109 -4.68072987 +C 0.23451114 -0.05579605 0.46108580 -23.11646271 -24.95705795 -10.04871464 +C -1.26955342 0.31101525 0.36781678 42.89761353 53.50490952 -10.34543228 +O 0.93988395 -0.19595668 -0.77386427 -19.00303650 30.46559143 -3.16110516 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.7890625 pbc="F F F" +H -0.45993605 0.53402156 1.21825111 3.08092332 18.78747559 43.79515839 +H -1.48280597 -0.18809392 0.15114829 -27.56751251 4.26148510 -21.82168579 +H 1.17337739 1.41153395 -0.40397170 -6.21075869 -10.34249973 7.58126354 +H 0.20648339 0.70667797 -1.64687109 -3.95327640 -4.99682236 -34.67845917 +H -0.42854416 2.13993597 -0.62661880 10.48868561 -40.98103714 -5.31227112 +H -0.00176250 -1.78479004 -0.28631827 14.53049564 41.92125702 33.20553589 +C -0.44073403 0.09398310 0.25249502 -8.55223942 -19.48807335 21.10795212 +C 0.12501083 1.09463346 -0.65155941 7.66005135 73.52176666 -9.34791470 +O 0.29951957 -1.06999636 0.40002015 10.52363014 -62.68355942 -34.52957535 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.140625 pbc="F F F" +H 0.22230434 1.63279831 -0.15974204 -5.89453125 -24.50782585 6.45006895 +H 0.86136681 0.38653415 1.08504486 1.94069505 22.00471878 -18.82165527 +H -1.60799217 0.41602620 1.42846072 -7.75773907 25.99929428 27.35093117 +H -1.78430521 -0.32706434 -0.07518617 -4.96322346 -6.78637218 -15.40009975 +H -0.65434641 -1.00368667 1.13886285 -8.28968143 -17.78084373 4.15618753 +H 0.38516769 -0.45708898 -1.65801251 -2.32937860 15.50987625 28.27915382 +C 0.20396215 0.52268147 0.16557202 32.91901016 14.60753250 9.64987373 +C -1.03339171 -0.08745732 0.68276143 -24.75373459 -16.19367409 -8.27319527 +O 0.78498602 -0.36760870 -0.74768281 19.12857819 -12.85270309 -33.39126587 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.0234375 pbc="F F F" +H -0.66839451 -1.32526028 0.31144014 10.59199524 0.97237849 0.42444372 +H -0.87718171 -0.32777312 -1.10691547 -8.27199745 -4.37933874 -10.54377174 +H -1.87231135 0.42121702 0.67584252 -2.88208580 21.06532288 16.84224319 +H -0.29697803 0.74370432 1.62179232 -11.26729965 1.28060174 -4.10683966 +H -0.70437342 1.78936481 0.17239648 -3.52302289 -36.68287659 8.19153786 +H 1.27734375 0.53644168 -0.36421263 18.25427818 28.13456726 -1.20615780 +C -0.33511743 -0.35450369 -0.14110857 33.45319366 -85.03104401 -81.78357697 +C -0.79963523 0.70824522 0.61686915 -34.44437408 100.10955048 61.86629868 +O 1.04972804 -0.38141939 -0.43970183 -1.91069508 -25.46916199 10.31581688 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97063.015625 pbc="F F F" +H 0.94936466 -0.07328943 -1.28688645 -7.22451973 -3.05856490 15.21240807 +H 1.27900732 0.62100685 0.46435162 -13.55255699 -9.10124207 -39.98851776 +H -1.30689466 0.81313694 -1.10847020 -8.48685646 10.69277191 -36.81454468 +H -1.54448974 0.86908054 0.44518307 7.23369217 -10.36280632 25.76545334 +H -0.50368422 2.06107283 -0.11290810 22.23418427 78.98677063 -2.86054087 +H -0.39195374 -1.00987840 1.22345853 37.46495438 8.62011051 -49.51461792 +C 0.49536812 0.06768304 -0.25883231 18.85619926 95.08351135 51.05436707 +C -0.71967560 1.07480729 -0.25068209 -10.67467880 -93.22303772 -10.71399498 +O 0.26399750 -1.06446505 0.40613246 -45.85041809 -77.63751221 47.85999298 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.453125 pbc="F F F" +H -0.35171014 -1.23860943 0.78162998 -7.06339216 7.52540779 -6.93706989 +H -0.89992207 -1.02311003 -0.84587514 -13.71168900 7.49664927 -24.26500320 +H -1.89754415 0.72374153 0.53332204 -71.47343445 3.77243972 11.06981087 +H -0.46503380 0.94976103 1.47013557 21.80891228 15.42778969 48.02182007 +H -0.61124974 1.68462539 -0.21108913 -3.28370094 -16.01312256 22.23388672 +H 1.38375020 -1.13156581 -0.80640858 -4.06944942 18.33480453 8.40920639 +C -0.37693313 -0.48054373 -0.06296617 87.72386932 -5.81358910 40.58262634 +C -0.87112123 0.83819431 0.51595408 36.36476898 -5.99856472 -92.16442871 +O 1.11587191 -0.26636687 -0.39812335 -46.29588318 -24.73181152 -6.95084095 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.34375 pbc="F F F" +H -1.20407844 -0.20290366 -0.79603624 -21.99956322 -18.00708389 -0.74520391 +H 0.43397889 -0.27202615 -1.43540001 -2.62075901 3.62991118 5.03340101 +H -0.92860657 1.46455991 0.79329157 13.78352547 5.88143063 -22.05981636 +H 0.84844530 1.80163693 0.52674693 -26.71861458 -22.47588730 -27.49644470 +H -0.33209759 1.90583551 -0.96052092 -1.14314878 12.73053074 14.15262318 +H 1.11719620 -1.41403484 0.26118848 0.39792156 2.77066088 -0.20737123 +C -0.16735581 -0.13545600 -0.49191698 46.70016098 19.82379913 15.55854988 +C -0.10821734 1.37290263 -0.00393845 8.45707321 -18.62035942 25.06160736 +O 0.21091472 -1.13587058 0.47371089 -16.85659409 14.26700020 -9.29734230 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.5234375 pbc="F F F" +H -0.32362112 -0.14867784 -1.44442940 -10.41539288 -19.85586739 -36.55388641 +H -0.20780151 1.30655897 -0.52683109 12.23535919 46.77307892 -14.35308647 +H -1.20843923 0.61122775 1.49191213 -1.47650099 -21.62907219 -36.18034744 +H -2.21425056 0.04831469 -0.02989157 9.06703091 2.57700992 16.18285751 +H -1.14750361 -1.07564795 0.83200109 -0.49219993 -46.98551178 18.61597824 +H 1.88812280 0.45175087 -0.12007371 21.03272057 41.48724365 -9.06062317 +C -0.13024573 0.24891722 -0.48168883 47.53752899 -9.62905121 62.79768372 +C -1.23677599 -0.06797044 0.53608209 -3.16613674 42.18479538 -3.49993801 +O 1.22860217 -0.21112122 -0.05360185 -74.32241058 -34.92262650 2.05136466 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.75 pbc="F F F" +H -0.26223934 -1.16456175 0.96429271 -9.03375626 -4.36633587 -27.91271973 +H 0.67303199 -1.25327516 -0.57727122 25.27895546 -17.95128250 -11.71718693 +H -0.55284941 0.87162542 -1.43118596 -22.55207634 -30.02820206 8.06558132 +H -1.87018061 -0.53204900 -1.19269252 2.66347218 -12.49302578 -15.18952179 +H -1.49502802 0.57640511 0.12523855 -5.51398849 2.48928118 -32.69173431 +H 0.35906333 1.30071318 0.69329977 26.28517914 -44.33381653 -2.47167158 +C 0.05259300 -0.61427349 0.01767353 21.85446167 27.38005829 59.76432037 +C -1.03021741 0.03379804 -0.78466767 0.67986202 65.03487396 49.98872375 +O 0.93216962 0.44833827 0.66513222 -39.66210938 14.26844215 -27.83578873 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97073.6796875 pbc="F F F" +H -0.70867413 -1.40105057 0.36126965 1.19092131 13.62455273 -13.44250488 +H -0.84443343 -0.21691877 -1.13109469 -9.88695526 -28.61608505 -16.80563927 +H -1.45680499 0.82080781 1.38907349 -32.35978699 -10.03716278 17.88304138 +H 0.09715190 1.30590200 0.98460507 21.75005722 0.30246615 8.20473766 +H -1.08668125 1.54583621 -0.20493662 -11.01516533 7.43915558 0.72020817 +H 1.07107162 -0.70961398 -1.22858274 23.25235176 -2.61521721 -3.14362812 +C -0.40353262 -0.43389323 -0.15351300 37.00924683 2.37735987 17.97578812 +C -0.77760088 0.81788599 0.56113285 7.67590523 34.16851044 1.26726532 +O 1.07109416 -0.37308744 -0.31672978 -37.61657333 -16.64357948 -12.65926552 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.8125 pbc="F F F" +H 0.01817897 -1.49328494 -0.05659591 14.40382004 40.81045532 -13.83347511 +H 0.65538251 -0.36167884 -1.32732689 5.20838308 5.96618843 -6.22777748 +H -1.43782163 1.20853281 -0.59925377 11.27964211 -4.77220106 5.76420355 +H -1.65486801 -0.39125618 -1.16463470 -32.00459290 -32.22886658 -42.58676147 +H -1.65917587 -0.14666268 0.55294853 -17.65130806 -0.18948984 19.41277313 +H 1.07995844 1.14972806 0.49569935 -3.82114244 -40.55960083 8.80439949 +C 0.18310152 -0.32337916 -0.32020968 -7.78208637 -99.49092865 -26.12488174 +C -1.20426893 0.12925155 -0.38454741 -11.56543922 55.41409302 16.94629860 +O 0.95541656 0.14781761 0.66130334 41.93272018 75.05036163 37.84521866 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97067.4375 pbc="F F F" +H -0.04255421 1.56668818 0.01788702 25.26785851 -44.55609512 -6.56516171 +H 1.05471754 0.56116134 1.04669380 -3.95746803 -13.41124916 -11.25168037 +H -1.55880034 0.81087196 1.29496253 0.95933890 -30.90058136 3.91959000 +H -1.58161366 -0.47022325 0.01190296 -49.15124512 1.49878919 -66.67289734 +H -0.97167671 -1.04636991 1.19406116 9.55893612 -38.36432648 57.34880829 +H 1.59856522 -0.06954515 -1.16356325 -1.38227749 4.11534071 3.60104990 +C 0.26468632 0.40615723 0.24422495 0.20096111 64.70645905 -21.13009644 +C -1.05550230 -0.07565805 0.80595040 31.26991653 45.89222717 7.38597965 +O 0.68818450 -0.33341008 -0.93968254 -12.76601505 11.01943016 33.36440659 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.7109375 pbc="F F F" +H 0.47758278 0.61857837 -1.24618781 20.69820023 1.46570659 -22.18878937 +H 0.01664029 1.54355824 0.11271945 7.20141411 30.49445152 28.26923370 +H -1.22543061 -1.25839901 -0.46621364 0.17730239 39.74513245 -17.70784760 +H -1.85391831 0.01138291 0.59865588 2.15214443 5.63549328 -9.89869118 +H -1.65393519 0.58810729 -1.13144588 -23.33670235 -21.52197647 -6.23275566 +H 1.94995213 -0.19628181 0.31692055 -43.11360168 -7.70256901 12.10108185 +C 0.17142476 0.53506911 -0.21118893 -34.51588440 -85.92316437 -4.83685493 +C -1.27537262 -0.10714728 -0.35671574 32.02540588 1.56788921 34.11951447 +O 0.97287863 -0.40366989 0.54070151 38.71171570 36.23903656 -13.62488937 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.453125 pbc="F F F" +H 0.24758257 -0.92822391 1.25464034 -2.63281250 13.26358414 -17.52448082 +H -0.41986144 -1.27777207 -0.36595082 -8.12502480 -19.35747147 -5.40876627 +H -2.00712609 -0.12329668 0.72539151 -4.65988684 6.52191067 5.86401176 +H -1.08242631 1.33706737 1.05063272 8.18775368 28.39356995 17.61274910 +H -1.53627825 0.83996123 -0.60546941 -3.11457062 16.97906876 -28.78384018 +H 1.62701762 0.67643887 -0.27870485 -4.45730734 13.73627472 20.31778336 +C -0.03179303 -0.46380234 0.23690787 31.88179779 15.04219151 4.16034031 +C -1.18846011 0.53466594 0.35732582 0.29174042 -54.46073914 9.89137650 +O 1.11575234 -0.08631387 -0.55826092 -17.37168884 -20.11838341 -6.12917185 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.5546875 pbc="F F F" +H -1.13143122 -0.78159052 -0.66933954 -8.63819504 17.15980911 0.83707571 +H -0.82435703 1.13563550 -0.75330025 -4.15802383 -28.21051407 0.84982824 +H -1.40075326 0.32629916 1.67528307 5.41342545 -0.61328673 0.97946262 +H -0.08917021 -0.89786512 1.36175716 2.31036949 -4.94691706 20.36939240 +H 0.34244251 0.81305259 1.59958088 15.29839039 17.57364273 1.43827820 +H 0.64574999 -0.75087041 -1.44186890 9.19122887 -40.50667191 -55.28643799 +C -0.50973302 0.09957718 -0.36074263 23.12157631 35.75473404 40.54676056 +C -0.40550807 0.14484778 1.20704710 -41.09359741 -27.36573029 -35.70969009 +O 0.84182662 -0.17379744 -0.74695879 -1.44517660 31.15493202 25.97532654 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.0546875 pbc="F F F" +H -0.55503523 1.25074482 0.77258784 20.30294800 25.86292648 6.40086651 +H -0.91845751 -0.37536076 1.12805080 5.26976347 -2.53761959 3.37446499 +H -1.86949515 0.47977856 -1.07794178 2.16156769 -8.06137657 -0.76694173 +H -0.14065497 0.50648063 -1.64202893 -3.37908578 12.31485939 -9.83945847 +H -0.74248308 -1.05442584 -1.22555923 -16.79335022 16.73250961 6.67943287 +H 1.43908560 -0.08066454 -0.28048787 38.21292877 19.95207024 -72.77203369 +C -0.29593113 0.24552613 0.44090691 -14.17033768 -44.15005493 4.26650906 +C -0.85715353 0.04417224 -0.93890971 17.23383331 -20.15527725 -19.29168892 +O 1.04113448 -0.26334199 0.52034479 -48.83826447 0.04196239 81.94884491 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.2578125 pbc="F F F" +H 0.79839706 -0.02013980 -1.30097580 10.01711750 -10.64199448 0.02694559 +H 1.48666537 0.69434744 0.21900433 -15.53403759 -9.41613960 -0.51665711 +H -1.59543419 0.39793083 -0.68294728 25.48835945 20.38442612 0.50086212 +H -1.03883982 1.26253366 0.80856633 4.05214691 -14.57052612 -10.89282322 +H -0.60612065 2.04841876 -0.59915233 0.66083801 0.42860460 -25.02031326 +H -0.38577902 -0.88672221 1.20657825 25.74329567 -3.52727103 -33.10147476 +C 0.58048350 0.17473058 -0.23576914 -42.44727707 -17.18867683 12.46807003 +C -0.71361017 1.00579262 -0.25916940 -15.99908066 8.07698917 42.44925690 +O 0.18436360 -1.10657597 0.39353073 8.01863289 26.45458794 14.08613205 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.6171875 pbc="F F F" +H 0.49078825 -0.96791571 -1.04088557 -14.86602116 -4.77081203 17.24475479 +H 1.41182303 -0.49462011 0.26541150 31.90700150 5.34974575 26.25526047 +H 0.39722344 1.70316470 0.22821823 -10.18266487 2.84661674 -26.11816025 +H 0.95162618 1.41694629 -1.43920684 10.85390568 -3.83977485 -15.67335415 +H -0.74853361 1.10384762 -1.00942445 -57.54239655 12.64370823 -25.39950562 +H -0.56867528 -0.21833080 1.64278841 0.02287161 -31.60184479 -66.07044983 +C 0.43259934 -0.29110345 -0.12292280 -10.50074577 -56.04251862 -48.87112045 +C 0.24392404 1.04656553 -0.70769185 43.42654419 42.58243179 81.05764771 +O -0.62978148 -0.72742885 0.70878321 6.88150644 32.83245850 57.57493591 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.203125 pbc="F F F" +H 0.49859813 -0.45932370 -1.37894857 8.58941746 -10.22632885 17.05858803 +H 0.94271082 -1.17711627 0.34546798 -3.94132519 7.10218287 -18.22398758 +H -0.11299770 1.78658581 0.41510767 19.83778381 -25.14219856 -22.38450623 +H 1.23514032 1.04052997 1.23432934 3.05670834 -2.52976441 -22.43743706 +H 1.42268026 1.39157152 -0.57422441 20.73260880 22.64239311 -8.58023071 +H -1.55034566 0.18404335 -0.14999197 31.08395958 -35.37770081 4.73604012 +C 0.34961507 -0.41842833 -0.24944805 -2.78727818 43.38580704 0.20453644 +C 0.76223862 1.04357386 0.19777521 -24.10704422 -11.53591156 44.65612411 +O -0.98817855 -0.64366174 0.04561086 -52.46482849 11.68151379 4.97087049 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.6953125 pbc="F F F" +H 0.10798294 -1.01824415 0.95314550 4.12532902 -41.82067490 60.54100037 +H -0.78625536 -1.09558618 -0.56296903 -13.54677582 -7.46682596 11.03712463 +H -1.49128830 1.32317746 -0.32791734 15.91262436 -27.99740601 28.47308922 +H -1.68614542 0.54831725 1.29786742 -16.89196777 -4.81040668 24.04300308 +H -0.24186487 1.54005516 0.84554434 14.94069862 15.20588398 23.15723228 +H 1.28511345 0.61904734 -0.52745336 -0.51912117 -25.25636101 -4.77171707 +C -0.18310437 -0.46986958 0.12398291 -11.38300419 5.52124977 -57.62699890 +C -0.93692654 0.76202345 0.56465316 -7.94603920 32.25667953 -79.42294312 +O 1.01792240 -0.34016716 -0.62268233 15.30825233 54.36785889 -5.42978191 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.296875 pbc="F F F" +H 1.26452911 0.98846841 0.02272929 -4.50163603 2.30769634 3.27518082 +H -0.13996787 0.79607749 1.16535187 -8.05365849 31.92280769 50.69022369 +H -1.64944255 1.06161404 -0.33201370 -27.56636810 10.64876938 3.89826012 +H -0.66181016 0.91604763 -1.78647995 16.21832275 22.02745819 -4.98978376 +H -0.95764571 -0.53006238 -0.98011541 -13.17868233 27.04261780 10.12904167 +H 0.94508404 -1.07166362 1.29742265 -21.75562096 2.51324201 -44.71887207 +C 0.29393744 0.48785290 0.26384723 26.56895065 -39.95295715 -29.51229858 +C -0.78373873 0.58673030 -0.74870378 -15.09063435 -47.95012665 -44.55978775 +O 0.44318128 -0.94288814 0.40260509 47.35932159 -8.55950451 55.78803635 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.59375 pbc="F F F" +H -0.11736089 -1.28249347 0.80036253 -20.27795029 8.29064465 -12.83416939 +H -0.80614871 -0.94471705 -0.91126347 5.78431797 -1.74953651 9.52619553 +H -1.91107130 0.64318830 1.15354264 8.06727886 -1.76217723 -0.75531697 +H -0.16054371 1.20034182 0.99554086 33.93271255 38.39353180 48.56681061 +H -1.20811892 1.53955460 -0.34999198 -1.01849866 -24.62705803 26.05171776 +H 1.66420519 -0.16061258 0.29807547 -9.15849209 -1.38648748 -7.13722801 +C -0.24444062 -0.51800913 -0.04047547 -3.22425556 5.28366661 19.24738121 +C -1.00481844 0.80721277 0.53364462 -2.47254705 -33.29770660 -83.41481018 +O 1.09770846 -0.27989888 -0.49535254 -11.63256645 10.85513115 0.74942207 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.6953125 pbc="F F F" +H 0.21366085 1.44388795 0.41498259 -11.78724289 -7.03288507 8.37533855 +H 0.07758629 0.00686390 1.51170611 -18.88677597 -1.50163603 26.26748466 +H -1.27693391 0.77519697 -1.10269487 0.56466091 4.70894670 -22.11424446 +H -1.20351803 -0.94012135 -0.87156069 -9.37891960 -37.86306381 -3.20264816 +H -2.14968514 0.32962009 0.24361902 -2.88823318 -26.38364029 -2.78104115 +H 1.08192790 -0.05283832 -0.94962567 12.15716934 4.76731110 -43.88855362 +C -0.00527526 0.33689037 0.48572493 30.16716576 -11.69940853 -29.81824493 +C -1.26545668 -0.01500013 -0.34953946 11.21497822 75.13012695 40.66341782 +O 1.15905631 -0.34017873 -0.05475994 -11.16280270 -0.12574768 26.49848938 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.5625 pbc="F F F" +H 1.19939137 0.60612690 -0.44378665 31.47659874 6.71484900 -5.27051973 +H 0.23565488 1.17764926 0.96966571 7.14867258 -18.96368790 -14.28239822 +H -0.84007525 -0.32318664 -1.43967485 4.88964415 27.07976532 -12.54131031 +H -1.81212831 0.65231854 -0.45649090 -6.16366959 13.26312160 10.43663025 +H -0.62627298 1.60020828 -1.50102794 -2.53227568 -25.43835831 12.64490891 +H -0.19387662 -1.46234047 0.43898192 -88.04768372 -60.64099884 -34.16679001 +C 0.30580345 0.40327165 0.12150545 5.80323553 -1.97371614 55.34124756 +C -0.78684801 0.66535860 -0.85759151 -24.00744247 -41.27423096 -26.89938736 +O 0.48940384 -0.94410771 0.70581114 71.43291473 101.23326111 14.73761940 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97082.296875 pbc="F F F" +H -0.12780376 -0.69073582 1.39290583 1.43426085 -0.59533298 -31.48566055 +H -0.70513570 -1.30181491 -0.31139439 -5.65409088 13.86366558 19.09810448 +H -2.00693536 0.72762829 0.55261672 -20.82124519 -8.61342430 -8.94270229 +H -0.70010930 1.74593604 0.67472708 21.75676727 7.35043383 8.30031395 +H -0.97455752 1.15204120 -0.96356696 -13.52398491 0.32375717 2.53359985 +H 0.97884309 -0.25026563 -1.19869602 -2.80611777 7.78634262 -48.46106720 +C -0.20273270 -0.44872296 0.26294968 11.80141068 -3.62148571 8.21219444 +C -1.02024996 0.86822689 0.11276854 20.23168755 -18.49824715 -11.01049423 +O 1.14077103 -0.40212861 -0.29128560 -12.41868973 2.00429487 61.75570679 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.6953125 pbc="F F F" +H -0.20290910 0.38645238 -1.46244097 -11.83234119 8.71040821 13.43780136 +H -0.03362699 1.54086936 -0.06965285 1.79922330 10.39081001 2.22151113 +H -0.96741033 -0.31641316 1.59644186 -5.08072138 8.60354328 -42.78118134 +H -2.27625704 0.03668657 0.34594560 4.45727253 20.84476852 -4.54360199 +H -1.28713083 -1.29729915 0.11967940 11.52118492 -10.03860474 -5.68952274 +H 1.58047342 -0.47358945 -0.90046757 -14.02890015 10.85887241 23.23768806 +C -0.06559603 0.47780716 -0.33780286 -19.69447708 -27.46674728 -17.97354698 +C -1.20672858 -0.24624898 0.43431422 8.06973553 -11.80810070 41.35453033 +O 1.15583563 -0.16615722 -0.04911015 24.78902435 -10.09495068 -9.26367474 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97082.953125 pbc="F F F" +H 0.91244197 0.99991053 0.73176575 -10.79576397 -10.32534027 -3.93185544 +H -0.77515584 0.62214071 1.07571030 -26.37064362 16.38041115 11.32361221 +H -0.34027782 1.91347194 -1.14984214 11.25505638 -34.09932327 -2.86840200 +H 0.35712811 0.19129249 -1.81404722 -10.49192047 22.52824402 22.40794563 +H -1.36053073 0.45254761 -1.27932668 8.60161972 -1.89844251 -0.51411152 +H 0.15409358 -1.16634929 1.53224921 5.67244911 -2.45892596 -23.98169136 +C 0.01255054 0.37770012 0.38719812 49.47236633 -11.28157711 1.65033913 +C -0.30041802 0.75103939 -1.04467988 -20.49962044 9.36955070 -19.91283798 +O 0.28233239 -1.03725147 0.55048817 -6.84354162 11.78540421 15.82700253 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97073.9609375 pbc="F F F" +H 0.96516812 -0.33228186 -1.28895855 -11.75187302 -3.27318239 -6.32485104 +H 1.16606653 0.74165446 0.10405645 43.93512726 8.06805420 5.26730728 +H -0.59194696 1.60894394 -1.22245324 -7.72423553 43.92668915 -58.10408020 +H -1.67219210 0.48192069 -0.23891138 8.86141586 3.77545285 -19.29331398 +H -0.71586919 1.70119441 0.53590089 11.67537785 -12.27808285 -17.58626747 +H 0.85357594 -1.64271033 0.49529442 -10.91841221 2.78963184 10.29252815 +C 0.48782420 0.05380664 -0.36551985 -34.74403763 -3.65191007 61.71495438 +C -0.69488925 1.02053571 -0.38087708 -25.68892479 -41.82152176 64.03059387 +O 0.15507822 -0.96779591 0.66206515 26.35556412 2.46486855 -39.99687576 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.609375 pbc="F F F" +H 0.31816244 0.14452600 1.37647557 19.43502808 -14.47689629 11.90279007 +H -0.23831965 -1.35139012 0.55610216 -16.68601227 -32.54009247 11.15314102 +H -1.88750529 0.05489248 0.82359827 -14.28634357 17.70277405 -8.84058571 +H -1.08996868 1.61655414 0.51238221 9.07602501 2.99671125 2.63781595 +H -1.60323930 0.66992581 -0.89396566 9.58372974 -12.30468750 10.70473480 +H 0.89879978 -0.28727642 -1.40954208 -29.71564865 -4.49032307 -37.05957413 +C 0.01193100 -0.32288566 0.43166137 26.34658051 47.65228653 -48.70871735 +C -1.16713226 0.58135724 0.14491913 -37.04514313 -16.79398346 -2.61368775 +O 1.09406924 -0.24750277 -0.49363402 33.29178619 12.25421333 60.82408524 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.0234375 pbc="F F F" +H 0.68660885 0.49559763 1.28837276 6.15676641 7.20549965 -0.48762798 +H -0.98706412 0.75487256 0.83931172 -23.43525314 6.99578142 6.61616850 +H -0.34891057 1.73289192 -1.07261956 -11.36748123 15.35120487 -15.32738400 +H 1.32444668 1.31833196 -0.87915492 18.70146942 5.38018084 -2.99255943 +H 0.24878167 0.12207148 -1.59131861 -4.83420753 -15.94160461 -23.84479141 +H 0.53472072 -1.56434572 0.44453964 42.11577225 -16.30924416 4.53239965 +C -0.05528554 0.35630235 0.47668388 11.50835323 -73.42636108 4.14179802 +C 0.32028383 0.90862101 -0.86900246 3.93600965 15.57734013 23.65958977 +O -0.29088444 -1.12980807 0.35567576 -42.78142929 55.16720200 3.70240855 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.5390625 pbc="F F F" +H 0.84122097 0.58487809 -1.06724954 2.56856322 3.31847572 11.06301880 +H -0.01841708 1.49229193 0.22423053 -3.34046507 -0.26735258 -0.28971243 +H -1.67434931 0.47434360 -1.52266598 18.65017700 -11.94372177 2.73255157 +H -1.00431812 -1.21206057 -0.96714193 3.97502232 -10.27555561 -15.40517235 +H -1.86174965 -0.12920724 0.15787154 15.60669422 -5.22804451 -28.61704826 +H 0.48947492 0.03334466 1.61591470 13.08097267 -15.43514442 -1.81864452 +C 0.16868588 0.46786246 -0.17023061 25.10187149 -6.40307617 -41.10215378 +C -1.11815667 -0.14967249 -0.75779951 -39.50373459 23.66680527 72.68895721 +O 0.91607070 -0.31730321 0.79488671 -36.13910294 22.56761932 0.74820709 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.125 pbc="F F F" +H -0.44728652 0.60284299 1.22761893 -13.37714577 13.31200027 14.38170052 +H -1.36723220 -0.59332013 0.21072909 -10.89629841 0.53745270 5.27074718 +H -0.85730404 1.87175918 -0.63465297 -0.48820925 -8.97266579 -8.21235752 +H 0.77340764 1.25954711 -0.76504487 1.51429605 -3.41667318 -18.90748978 +H -0.65934753 0.53229511 -1.82505310 15.10267830 1.28717458 6.16148996 +H 0.44736433 -1.69245350 0.30811679 -22.80366135 -79.34742737 -20.10417366 +C -0.45757788 0.02310747 0.30806690 18.42420197 -41.20270538 15.15851212 +C -0.28349811 0.92237508 -0.84485084 -8.38109970 41.74700928 -6.32754183 +O 0.68921334 -0.83464485 0.49609205 20.90523720 76.05583954 12.57911396 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.4296875 pbc="F F F" +H 1.32841802 0.60740465 0.46938854 -37.89309311 9.24978065 3.91606355 +H -0.39557299 0.70456243 1.33976007 23.50519562 -17.79874992 -21.79390144 +H -0.14215858 0.36128426 -1.83463037 -9.25799847 24.88399124 44.32592773 +H -1.58449900 0.76534057 -0.74038917 10.88860416 9.96936798 -3.72961164 +H -0.12794854 2.04310441 -0.87038398 -23.41404533 -41.79940033 -3.16858721 +H 0.80230725 -1.39874303 -0.28180012 7.58837175 -0.16340470 -10.37596989 +C 0.19202305 0.29560998 0.41792962 36.44329453 20.50922775 6.86248589 +C -0.47082311 0.90932488 -0.81513822 19.65275192 12.84355640 -36.42012787 +O 0.21675745 -1.09885716 0.41901806 -27.51308823 -17.69436073 20.38371849 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.0234375 pbc="F F F" +H 0.53515613 1.44856274 -0.39321142 -35.60832214 -35.75962067 24.46072769 +H 0.05051904 0.93498057 1.25994575 -0.77294087 -12.73213577 6.70158482 +H -1.97309482 -0.40521792 0.43981376 -14.11880112 -4.03784370 21.47503471 +H -1.86047494 0.85462427 -0.84318417 5.04056168 -10.31524563 6.02245760 +H -1.09915912 -0.80905598 -0.97679740 -1.28666425 -4.14598656 -15.23807526 +H 1.20517969 -0.63753670 -0.85983819 -0.83163369 3.67210007 29.90100479 +C 0.08839181 0.48271561 0.24974233 18.28631210 56.09290314 -55.61839294 +C -1.32224679 0.02606908 -0.30368409 35.22124100 23.33652115 -4.21972895 +O 1.12412250 -0.46937618 0.12700813 -5.92975950 -16.11069298 -13.48461819 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.1328125 pbc="F F F" +H 0.92428190 -0.10735104 -1.18993652 -4.52994919 15.48193264 9.35075378 +H 1.16554499 0.84158689 0.41149220 2.26424122 -29.50283432 -11.71422195 +H -1.44273829 0.86893684 -1.08725214 4.79198408 0.43265247 -14.56877422 +H -1.33822823 1.09760463 0.56000686 -20.82793427 -9.68559742 50.04793549 +H -0.21399735 2.01352620 -0.26493531 -16.24059105 13.62907028 -20.22212029 +H 0.01260335 -1.06267071 1.30230665 -5.09132671 9.75561619 18.19087982 +C 0.45441097 0.16143377 -0.19756737 44.06608963 -29.89872551 24.07692146 +C -0.71126169 1.02660239 -0.28345099 -10.29871655 38.52622604 -34.04685211 +O 0.24898311 -1.12199736 0.37800267 5.86619377 -8.73834038 -21.11452103 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.9921875 pbc="F F F" +H 0.09067214 -0.60372180 -1.25219560 -14.88679409 -11.81592846 -49.44234467 +H 1.42088604 0.20008162 -0.49868277 -25.95476532 0.28470135 7.69793415 +H -0.30699417 1.65664852 -1.24646235 -1.39782739 20.41172218 -23.70739937 +H -1.62103784 0.92771709 -0.38514778 -20.23271942 9.66976738 19.79850388 +H -0.02730126 1.87499952 0.45147696 -33.43704987 -0.21017551 5.09836912 +H -0.63817215 -1.45237148 0.61663508 27.76678848 12.53000927 1.32645702 +C 0.30854937 -0.08018395 -0.35982025 29.61681366 34.87766266 0.44978428 +C -0.58830714 1.24900377 -0.29200858 72.70195007 -48.23165131 2.25011849 +O 0.27811217 -1.04153156 0.63512838 -34.17638779 -17.51610565 36.52857590 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.8515625 pbc="F F F" +H 0.68908334 1.36016321 -0.32532719 -17.77342606 -22.37451363 5.56775951 +H -0.51781327 0.94360149 0.95036465 -21.84884834 17.72427750 -6.23464918 +H -1.23695958 0.92309296 -1.52914059 -4.81488562 -34.42861176 16.83121300 +H -0.33414212 -0.56386900 -1.83414400 -7.51988125 0.13602829 24.00414085 +H -1.80589056 -0.66114938 -0.66458958 19.26895523 9.95238209 -0.97040629 +H 1.43801570 -0.75217897 0.31405899 56.15487671 -30.19987679 -46.33269882 +C 0.00822983 0.51094770 0.09216145 33.90405655 6.70296574 24.51663971 +C -0.89497375 -0.05698301 -0.97189426 -11.05226326 35.54978180 -50.98288345 +O 0.77697664 -0.41961125 0.85500145 -46.31858063 16.93756866 33.60088730 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.296875 pbc="F F F" +H -0.07358462 -1.41361403 0.76837456 -5.67360687 28.63324928 -34.34454727 +H 0.65799212 -0.96276224 -0.85884506 9.88305092 -16.84469986 -11.63280296 +H -0.79041332 0.96104932 -1.25512874 7.80667210 11.55121040 -23.43817711 +H -1.72755873 -0.69805503 -1.25084853 23.00818443 30.57345390 10.87784195 +H -1.85703683 0.56278944 0.03888455 4.20015621 -4.24492931 5.46564770 +H 1.35186255 0.04723544 1.30575871 32.05882263 -24.05854225 47.18995285 +C 0.13601933 -0.52326035 -0.00381460 -55.54760742 -63.81708145 -5.00170088 +C -1.12277102 0.11752302 -0.67112237 -24.17945099 -48.45030594 22.41382599 +O 0.89432633 0.39920068 0.58553505 8.44378471 86.65763855 -11.53003597 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.1875 pbc="F F F" +H -1.41126001 0.20548540 -0.65762252 14.84566593 -10.73267174 7.70406008 +H 0.16220686 -0.16736737 -1.53210127 -17.00462532 10.29202271 27.02014351 +H 1.38493526 1.19145072 0.13341306 9.50983715 -2.61576247 5.65185833 +H 0.07247864 2.09713674 -0.45356733 -22.31206894 54.13039780 -26.01190186 +H -0.09495670 1.24150884 1.18212354 8.58459187 18.66217422 -14.00726604 +H -0.49664462 -1.90761495 0.40455002 -37.59502411 -17.90318108 -14.50737190 +C -0.29652917 0.02358683 -0.46628591 -9.65707207 -47.00274658 -57.03109741 +C 0.29115254 1.26096022 0.11829686 13.12986946 -56.02951431 56.38507080 +O 0.02811752 -1.13201404 0.31939489 40.49883270 51.19928360 14.79650784 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.5859375 pbc="F F F" +H -0.15148827 -1.35035133 0.76135671 -9.78830242 -3.54674816 10.61569214 +H -0.80267864 -0.80989528 -0.84154791 -8.84778595 -20.60145569 -6.37854576 +H -2.00591731 0.60652161 0.75241864 3.82364321 -1.01887751 10.93504715 +H -0.27212241 1.19589520 1.30898750 -24.56624031 4.81528378 -11.29837894 +H -0.96731824 1.41409457 -0.34673324 4.93791485 44.32942581 -48.54383850 +H 1.71603572 -0.16213205 0.17209864 -4.77880287 -0.09281403 6.91122198 +C -0.19971547 -0.52890903 0.02669811 -49.91740036 27.36976242 2.51602173 +C -0.94799846 0.79560328 0.48240569 34.87055969 -63.19102478 61.91793442 +O 1.01797938 -0.25663015 -0.49599472 54.26641846 11.93644810 -26.67515564 +9 +Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.3203125 pbc="F F F" +H 1.01598990 0.08086265 -1.15841818 9.90359974 4.27931309 17.83571625 +H 1.21715641 0.75364500 0.62585139 3.68513918 0.51869273 -8.71554565 +H -1.48522282 0.55315340 -1.07258546 14.50659657 -5.30591059 -0.17501926 +H -1.29128170 0.91950756 0.57906133 -20.93377876 19.90946960 36.94663620 +H -0.57219154 2.05329633 -0.80743259 -6.74040937 -11.85211658 23.79259872 +H 0.90730023 -1.55654693 0.90237933 -5.72359562 14.77168369 -11.51422691 +C 0.58286500 0.23090702 -0.12661968 -55.98900604 -39.38837814 -8.91663265 +C -0.78169644 1.03511560 -0.34571803 45.20306778 -17.28509140 -41.05278778 +O 0.16231921 -1.12713671 0.41324323 16.08838272 34.35233307 -8.20073414 diff --git a/examples/fine-tuning/test2.ipynb b/examples/fine-tuning/test2.ipynb index ad0d361797..d41c1ae4c7 100644 --- a/examples/fine-tuning/test2.ipynb +++ b/examples/fine-tuning/test2.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 1, + "execution_count": 12, "id": "26b0fae0", "metadata": {}, "outputs": [], @@ -11,7 +11,7 @@ "import chemiscope\n", "import matplotlib.pyplot as plt\n", "import numpy as np\n", - "\n", + "from metatomic.torch.ase_calculator import MetatomicCalculator\n", "structures = ase.io.read(\"pbesol_Au_alloys_MAD_compatible.xyz\", format='extxyz', index=':')\n", "eval_structures = ase.io.read(\"petmad-output.xyz\", format='extxyz', index=':')\n", "ft_eval_structures = ase.io.read(\"ft-output.xyz\", format='extxyz', index=':')\n", @@ -21,258 +21,177 @@ }, { "cell_type": "code", - "execution_count": 114, - "id": "0ea2116e", - "metadata": {}, - "outputs": [], - "source": [ - "structures = ase.io.read(\"../../../pbesol_alloys_MAD_compatible.xyz\", format='extxyz', index=':')\n" - ] - }, - { - "cell_type": "code", - "execution_count": 117, - "id": "c74603ac", + "execution_count": null, + "id": "77cc53a3", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "Counter({False: 44736, True: 1139})\n" + "[('Epoch', ), ('learning rate', ), ('training loss', ), ('training energy/ft RMSE (per atom)', ), ('training energy/ft MAE (per atom)', ), ('training forces[energy/ft] RMSE', ), ('training forces[energy/ft] MAE', ), ('validation loss', ), ('validation energy/ft RMSE (per atom)', ), ('validation energy/ft MAE (per atom)', ), ('validation forces[energy/ft] RMSE', ), ('validation forces[energy/ft] MAE', )]\n" ] } ], "source": [ - "c = Counter(mask)\n", - "print(c)" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "id": "058736ac", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Counter({np.str_('Au'): 1218, np.str_('Pd'): 16, np.str_('Bi'): 16, np.str_('Hg'): 16, np.str_('Se'): 16, np.str_('Sc'): 16, np.str_('Br'): 16, np.str_('As'): 16, np.str_('Os'): 16, np.str_('Cu'): 16, np.str_('Zr'): 16, np.str_('Rb'): 16, np.str_('Pt'): 16, np.str_('Co'): 16, np.str_('P'): 16, np.str_('In'): 16, np.str_('Pb'): 16, np.str_('Y'): 16, np.str_('Cl'): 16, np.str_('Nd'): 16, np.str_('K'): 16, np.str_('Ni'): 16, np.str_('H'): 16, np.str_('I'): 16, np.str_('Mg'): 16, np.str_('Sn'): 16, np.str_('Tl'): 16, np.str_('Tb'): 16, np.str_('Na'): 16, np.str_('Ga'): 16, np.str_('Sb'): 16, np.str_('Al'): 16, np.str_('Eu'): 16, np.str_('Ge'): 16, np.str_('Cd'): 16, np.str_('Ir'): 16, np.str_('La'): 16, np.str_('Ca'): 16, np.str_('Ti'): 16, np.str_('Mn'): 16, np.str_('Pr'): 15, np.str_('C'): 15, np.str_('N'): 15, np.str_('Si'): 15, np.str_('Zn'): 15, np.str_('Tc'): 15, np.str_('Hf'): 15, np.str_('V'): 15, np.str_('Li'): 15, np.str_('He'): 15, np.str_('Mo'): 15, np.str_('Dy'): 15, np.str_('F'): 15, np.str_('O'): 15, np.str_('Te'): 15, np.str_('Ag'): 15, np.str_('Re'): 15, np.str_('Pm'): 15, np.str_('Sr'): 15, np.str_('Kr'): 15, np.str_('Cr'): 15, np.str_('Fe'): 15, np.str_('Er'): 14, np.str_('Gd'): 14, np.str_('S'): 14, np.str_('Nb'): 14, np.str_('Lu'): 14, np.str_('Ne'): 13, np.str_('B'): 13, np.str_('Cs'): 13, np.str_('Ru'): 13, np.str_('Ta'): 13, np.str_('Yb'): 13, np.str_('Sm'): 13, np.str_('W'): 13, np.str_('Ce'): 13, np.str_('Rh'): 13, np.str_('Ar'): 11, np.str_('Xe'): 11, np.str_('Ho'): 11, np.str_('Be'): 11, np.str_('Ba'): 10, np.str_('Tm'): 8})\n" - ] - } - ], - "source": [ - "from collections import Counter\n", + "csv_path = 'outputs/2025-11-19/18-36-04/train.csv'\n", + "with open(csv_path, \"r\") as f:\n", + " header = f.readline().strip().split(\",\")\n", "\n", + " # Build dtype:\n", + " # Epoch → int, everything else → float\n", + " columns = []\n", + " for name in header:\n", + " if name.lower() == \"epoch\":\n", + " columns.append((name, np.int32))\n", + " else:\n", + " columns.append((name, np.float64))\n", "\n", - "typ = [np.unique(atom.get_chemical_symbols()) for atom in structures]\n", - "typ_flatten = [t for i in typ for t in i]\n", - "counts = Counter(typ_flatten)\n", - "print(counts)" + " # Load numeric data, skipping the header + unit rows\n", + " train_log = np.genfromtxt(\n", + " csv_path,\n", + " delimiter=\",\",\n", + " skip_header=2,\n", + " dtype=columns,\n", + " )\n" ] }, { "cell_type": "code", - "execution_count": 3, - "id": "83f2a235", + "execution_count": 29, + "id": "3f0fc3b4", "metadata": {}, "outputs": [], "source": [ - "#select only Gold\n", - "mask = ['Pd' in t for t in typ]\n", + "with open(csv_path, \"r\") as f:\n", + " header = f.readline().strip().split(\",\")\n", + " f.readline() # skip units row\n", "\n", - "#counts = Counter(typ_flatten)\n", - "structures_sel = [structures[i] for i, au in enumerate(mask) if au]" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "id": "bff41da2", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Counter({np.str_('Au'): 16, np.str_('Pd'): 16})\n" - ] - } - ], - "source": [ - "from collections import Counter\n", + "# Build dtype\n", + "dtype = [(h, float) for h in header]\n", "\n", + "# Load data as plain float array\n", + "data = np.loadtxt(csv_path, delimiter=\",\", skiprows=2)\n", "\n", - "typ = [np.unique(atom.get_chemical_symbols()) for atom in structures_sel]\n", - "typ_flatten = [t for i in typ for t in i]\n", - "counts = Counter(typ_flatten)\n", - "print(counts)" + "# Convert to structured\n", + "structured = np.zeros(data.shape[0], dtype=dtype)\n", + "for i, h in enumerate(header):\n", + " structured[h] = data[:, i]" ] }, { "cell_type": "code", - "execution_count": 96, - "id": "b4f89f62", + "execution_count": 42, + "id": "8998fff1", "metadata": {}, "outputs": [ { "data": { + "image/png": "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", "text/plain": [ - "1218" + "
" ] }, - "execution_count": 96, "metadata": {}, - "output_type": "execute_result" + "output_type": "display_data" } ], "source": [ - "len(structures_Au)" + "training_energy_RMSE = structured[\"training energy/ft RMSE (per atom)\"]\n", + "training_forces_MAE = structured[\"training forces[energy/ft] MAE\"]\n", + "validation_energy_RMSE = structured[\"validation energy/ft RMSE (per atom)\"]\n", + "validation_forces_MAE = structured[\"validation forces[energy/ft] MAE\"]\n", + "\n", + "fig, axs = plt.subplots(1, 2, figsize=(12, 5))\n", + "\n", + "axs[0].plot(training_energy_RMSE, label=\"training energy/ft RMSE (per atom)\")\n", + "axs[0].plot(validation_energy_RMSE, label=\"validation energy/ft RMSE (per atom)\")\n", + "axs[0].set_xlabel(\"Epochs\")\n", + "axs[0].set_ylabel(\"energy / meV\")\n", + "axs[0].legend()\n", + "axs[1].plot(training_forces_MAE, label=\"training forces[energy/ft] MAE\")\n", + "axs[1].plot(validation_forces_MAE, label=\"validation forces[energy/ft] MAE\")\n", + "axs[1].set_ylabel(\"force / meV/A\")\n", + "axs[1].set_xlabel(\"Epochs\")\n", + "axs[1].legend()\n", + "plt.tight_layout()\n", + "plt.show()" ] }, { "cell_type": "code", - "execution_count": 5, - "id": "cef183dc", + "execution_count": 16, + "id": "0ea2116e", "metadata": {}, "outputs": [ { - "ename": "NameError", - "evalue": "name 'structures_Au' is not defined", - "output_type": "error", - "traceback": [ - "\u001b[31m---------------------------------------------------------------------------\u001b[39m", - "\u001b[31mNameError\u001b[39m Traceback (most recent call last)", - "\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[5]\u001b[39m\u001b[32m, line 1\u001b[39m\n\u001b[32m----> \u001b[39m\u001b[32m1\u001b[39m ase.io.write(\u001b[33m\"\u001b[39m\u001b[33m../../../pbesol_Au_alloys_MAD_compatible_100.xyz\u001b[39m\u001b[33m\"\u001b[39m, \u001b[43mstructures_Au\u001b[49m[:\u001b[32m100\u001b[39m], \u001b[38;5;28mformat\u001b[39m=\u001b[33m'\u001b[39m\u001b[33mextxyz\u001b[39m\u001b[33m'\u001b[39m)\n\u001b[32m 2\u001b[39m \u001b[38;5;66;03m#print(counts)\u001b[39;00m\n", - "\u001b[31mNameError\u001b[39m: name 'structures_Au' is not defined" + "name": "stderr", + "output_type": "stream", + "text": [ + "[W1119 19:49:58.046003000 model.cpp:232] Warning: 'energy' defines 3 output variants and 'energy' has an empty description. Consider adding meaningful descriptions helping users to distinguish between them. (function set_outputs)\n", + "[W1119 19:49:58.046025000 model.cpp:232] Warning: 'energy' defines 3 output variants and 'energy/ft' has an empty description. Consider adding meaningful descriptions helping users to distinguish between them. (function set_outputs)\n", + "[W1119 19:49:58.046030000 model.cpp:232] Warning: 'energy' defines 3 output variants and 'mtt::aux::energy/ft_last_layer_features' has an empty description. Consider adding meaningful descriptions helping users to distinguish between them. (function set_outputs)\n", + "[W1119 19:49:58.114848000 misc.cpp:101] Warning: Model requested device 'cuda' (cuda) but it's not available; ignoring. (function pick_device)\n", + "[W1119 19:49:58.362340000 misc.cpp:101] Warning: Model requested device 'cuda' (cuda) but it's not available; ignoring. (function pick_device)\n", + "/tmp/openmpi/ipykernel_36258/3511004747.py:16: FutureWarning: Please use atoms.calc = calc\n", + " frame.set_calculator(calc_ft)\n", + "/Users/markusfasching/EPFL/Work/mt-env/lib/python3.12/site-packages/metatomic/torch/ase_calculator.py:904: RuntimeWarning: invalid value encountered in scalar add\n", + " (stress[0, 2] + stress[2, 0]) / 2.0,\n", + "/Users/markusfasching/EPFL/Work/mt-env/lib/python3.12/site-packages/metatomic/torch/ase_calculator.py:905: RuntimeWarning: invalid value encountered in scalar add\n", + " (stress[0, 1] + stress[1, 0]) / 2.0,\n", + "/tmp/openmpi/ipykernel_36258/3511004747.py:26: FutureWarning: Please use atoms.calc = calc\n", + " frame.set_calculator(calc_petmad)\n" ] } ], "source": [ + "targets = ase.io.read(\"/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz\", format='extxyz', index=':')\n", + "predictions_ft = ase.io.read(\"output.xyz\", format='extxyz', index=':')\n", + "predictions_petmad = ase.io.read(\"output-petmad.xyz\", format='extxyz', index=':')\n", "\n", + "calc_ft = MetatomicCalculator('model.pt', variants={\"energy\": \"ft\"})\n", + "calc_petmad = MetatomicCalculator('pet-mad-v1.1.0.pt')\n", "\n", + "e_targets = np.array(\n", + " [frame.get_total_energy() / len(frame) for frame in targets]\n", + ") # target energies\n", + "f_targets = np.array(\n", + " [frame.get_forces().flatten() for frame in targets]\n", + ").flatten() # target forces\n", "\n", - "ase.io.write(\"../../../pbesol_Au_alloys_MAD_compatible_100.xyz\", structures_Au[:100], format='extxyz')\n", - "#print(counts)" - ] - }, - { - "cell_type": "code", - "execution_count": 126, - "id": "f7307851", - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "dict_keys(['REF_energy', 'REF_stress', 'REF_cohesion_energy'])" - ] - }, - "execution_count": 126, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "structures[0]\n", + "for frame in targets:\n", + " frame.set_calculator(calc_ft)\n", "\n", - "structures[0].info.keys()" - ] - }, - { - "cell_type": "code", - "execution_count": 127, - "id": "3b033fb1", - "metadata": {}, - "outputs": [ - { - "ename": "TypeError", - "evalue": "'numpy.float64' object is not iterable", - "output_type": "error", - "traceback": [ - "\u001b[31m---------------------------------------------------------------------------\u001b[39m", - "\u001b[31mTypeError\u001b[39m Traceback (most recent call last)", - "\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[127]\u001b[39m\u001b[32m, line 1\u001b[39m\n\u001b[32m----> \u001b[39m\u001b[32m1\u001b[39m \u001b[43m[\u001b[49m\u001b[43mj\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mi\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mref_forces\u001b[49m\u001b[43m[\u001b[49m\u001b[32;43m0\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mj\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mi\u001b[49m\u001b[43m]\u001b[49m\n", - "\u001b[31mTypeError\u001b[39m: 'numpy.float64' object is not iterable" - ] - } - ], - "source": [ + "e_predictions = np.array(\n", + " [frame.get_total_energy() / len(frame) for frame in targets]\n", + ") # predicted energies\n", + "f_predictions = np.array(\n", + " [frame.get_forces().flatten() for frame in targets]\n", + ").flatten() # predicted forces\n", "\n", - "[j for i in ref_forces[0] for j in i]" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "id": "6662c3c2", - "metadata": {}, - "outputs": [], - "source": [ - "ref_energies = np.array([atoms.info['REF_cohesion_energy'] for atoms in structures])\n", - "ref_forces = 1000*np.array([f for atoms in structures for f in atoms.arrays['REF_forces'].reshape(-1)])\n", - "pet_mad_energies = np.array([atoms.get_potential_energy() for atoms in eval_structures])\n", - "pet_mad_forces = 1000*np.array([f for atoms in eval_structures for f in atoms.get_forces().reshape(-1)])\n", - "ft_energies = np.array([atoms.get_potential_energy() for atoms in ft_eval_structures])\n", - "ft_forces = 1000*np.array([f for atoms in ft_eval_structures for f in atoms.get_forces().reshape(-1)])" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "id": "52fd129f", - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "" - ] - }, - "execution_count": 7, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "image/png": "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", - "text/plain": [ - "
" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "plt.plot([-35,35], [-35,35], '--', color='black', alpha=0.25)\n", - "plt.scatter(ref_energies, pet_mad_energies, s=10, label=f'PET-MAD RMSE {np.round(np.sqrt(np.mean((ref_energies - pet_mad_energies)**2)),2)} eV')\n", - "plt.scatter(ref_energies, ft_energies, s=10, label=f'finetuned RMSE {np.round(np.sqrt(np.mean((ref_energies - ft_energies)**2)),2)} eV')\n", - "plt.legend()\n" + "for frame in targets:\n", + " frame.set_calculator(calc_petmad)\n", + "e_predictions_petmad = np.array(\n", + " [frame.get_total_energy() / len(frame) for frame in targets]\n", + ") # predicted energies\n", + "\n", + "f_predictions_petmad = np.array(\n", + " [frame.get_forces().flatten() for frame in targets]\n", + ").flatten() # predicted forces\n", + "\n" ] }, { "cell_type": "code", - "execution_count": 8, - "id": "631387a2", + "execution_count": null, + "id": "c718944f", "metadata": {}, "outputs": [ { "data": { + "image/png": "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", "text/plain": [ - "" - ] - }, - "execution_count": 8, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "image/png": "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", - "text/plain": [ - "
" + "
" ] }, "metadata": {}, @@ -280,11 +199,34 @@ } ], "source": [ - "max_x = np.max(ref_forces)#plt.plot([-1500,1500], [-1.5,1.5], '--', color='black', alpha=0.25)\n", - "max_y = np.max(ft_forces)\n", - "plt.scatter(ref_forces, pet_mad_forces, s=10, label=f'PET-MAD {np.round(np.mean(np.abs(ref_forces-pet_mad_forces)),2)} meV/A')\n", - "plt.scatter(ref_forces, ft_forces, s=10, label=f'finetuned {np.round(np.mean(np.abs(ref_forces-ft_forces)),2)} meV/A')\n", - "plt.legend()" + "fig, axs = plt.subplots(1, 2, figsize=(12, 5))\n", + "\n", + "# Parity plot for energies\n", + "axs[0].scatter(e_targets, e_predictions, label='FT')\n", + "#axs[0].scatter(e_targets, e_predictions_petmad, label='PET-MAD')\n", + "axs[0].axline((np.min(e_targets), np.min(e_targets)), slope=1, ls=\"--\", color=\"red\")\n", + "axs[0].set_xlabel(\"Target energy / meV\")\n", + "axs[0].set_ylabel(\"Predicted energy / meV\")\n", + "min_e = np.min(np.array([e_targets, e_predictions])) - 2\n", + "max_e = np.max(np.array([e_targets, e_predictions])) + 2\n", + "#axs[0].set_xlim([min_e, max_e])\n", + "#axs[0].set_ylim([min_e, max_e])\n", + "axs[0].set_title(\"Energy Parity Plot\")\n", + "\n", + "# Parity plot for forces\n", + "axs[1].scatter(f_targets, f_predictions, alpha=0.5, label='FT')\n", + "#axs[1].scatter(f_targets, f_predictions_petmad, alpha=0.5, label='PET-MAD')\n", + "axs[1].axline((np.min(f_targets), np.min(f_targets)), slope=1, ls=\"--\", color=\"red\")\n", + "axs[1].set_xlabel(\"Target force / meV/Ã…\")\n", + "axs[1].set_ylabel(\"Predicted force / meV/Ã…\")\n", + "min_f = np.min(np.array([f_targets, f_predictions])) - 2\n", + "max_f = np.max(np.array([f_targets, f_predictions])) + 2\n", + "#axs[1].set_xlim([min_f, max_f])\n", + "##axs[1].set_ylim([min_f, max_f])\n", + "axs[1].set_title(\"Force Parity Plot\")\n", + "\n", + "fig.tight_layout()\n", + "plt.show()" ] } ], From 247d23778abf1ae936ec1ffa6b435694d63e13b5 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Thu, 20 Nov 2025 10:43:06 +0100 Subject: [PATCH 03/29] fixes --- examples/0-beginner/02-fine-tuning.py | 90 ++++++++++++++------------- 1 file changed, 46 insertions(+), 44 deletions(-) diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index e5977fd39e..706ddbe4ea 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -26,10 +26,11 @@ wget https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt -Next, we set up the ``options.yaml`` file. We can specify the fine-tuning method -in the ``finetune`` block in the ``training`` options of the ``architecture``. -Here, the basic ``full`` option is chosen, which finetunes all weights of the model. -All available fine-tuning methods are found in the concepts page +Next, we set up the ``options.yaml`` file. Here we specify to fine-tune on a small model dataset +containing structures of ethanol, labelled with energies and forces. +We can specify the fine-tuning method in the ``finetune`` block in the ``training`` options +of the ``architecture``. Here, the basic ``full`` option is chosen, which finetunes all weights +of the model. All available fine-tuning methods are found in the concepts page :ref:`Fine-tuning `. This section discusses implementation details, options and recommended use cases. Other fine-tuning options can be simply substituted in this script, by changing the ``finetune`` block. @@ -49,37 +50,38 @@ .. code-block:: yaml - architecture: - name: pet - training: - num_epochs: 1000 - learning_rate: 1e-5 - finetune: - method: full - read_from: path/to/checkpoint.ckpt - training_set: - systems: - read_from: dataset.xyz +architecture: + name: pet + training: + batch_size: 8 + num_epochs: 25 + learning_rate: 1e-4 + warmup_fraction: 0.01 + finetune: + method: full + read_from: pet-mad-v1.1.0.ckpt + +training_set: + systems: + read_from: ethanol_reduced_100.xyz + reader: ase + length_unit: angstrom + targets: + energy/ft: + quantity: energy + read_from: ethanol_reduced_100.xyz + reader: ase + key: energy + unit: eV + forces: + read_from: ethanol_reduced_100.xyz reader: ase - length_unit: angstrom - targets: - energy/ft: - quantity: energy - read_from: dataset.xyz - reader: ase - key: energy - unit: eV - forces: - read_from: dataset.xyz - reader: ase - key: forces - stress: - read_from: dataset.xyz - reader: ase - key: stress - - test_set: 0.1 - validation_set: 0.1 + key: forces + + +validation_set: 0.1 +test_set: 0.1 + In this example, we specified generic but reasonable ``num_epochs`` and ``learning_rate`` parameters. The ``learning_rate`` is chosen to be relatively low to stabilise @@ -87,18 +89,18 @@ .. warning:: - Note that in ``targets`` we use the PET-MAD ``energy`` head. This means, that there won't be a new head - for the new reference energies provided in your dataset. This can lead to bad performance, if the reference - energies differ from the ones used in pretraining (different levels of theory, or different electronic structure - software used). In future it is recommended to create a new ``energy`` target for the new level of theory. - Find more about this in :ref:`Transfer-Learning ` - + Note that in ``targets`` we use the ``energy/ft`` head, differing from the default ``energy`` head. + This means, that the model creates a new head with a new composition model for the new reference energies + provided in your dataset. While the old energy reference is still available, it is rendered useless, + as we trained all weights of the model. If you want to obtain a model with multiple energy heads, you can + simply train on multiple energy references simultaneously. This and other more advanced fine-tuning + strategies are discussed in :ref:`Fine-tuning concepts `. -We assumed that the pre-trained model is trained on the dataset ``dataset.xyz`` in which +We assumed that the pre-trained model is trained on the dataset ``ethanol_reduced_100.xyz`` in which energies are written in the ``energy`` key of the ``info`` dictionary of the -energies. Additionally, forces and stresses should be provided with corresponding keys -which you can specify in the ``options.yaml`` file under ``targets``. +energies. Additionally, forces should be provided with corresponding keys +which you can specify in the ``options-ft.yaml`` file under ``targets``. Further information on specifying targets can be found in the :ref:`data section of the Training YAML Reference `. @@ -182,7 +184,7 @@ # from metatomic.torch.ase_calculator import MetatomicCalculator targets = ase.io.read("/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz", format='extxyz', index=':') -calc_ft = MetatomicCalculator('model.pt', variants={"energy": "ft"}) +calc_ft = MetatomicCalculator('model.pt', variants={"energy": "ft"}) # specify variant suffix here e_targets = np.array( [frame.get_total_energy() / len(frame) for frame in targets] From 52ba4afff81aa38a1dec312a6f0436ac266f2daf Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Thu, 20 Nov 2025 10:55:43 +0100 Subject: [PATCH 04/29] Add finetune concepts --- docs/src/concepts/fine-tuning.rst | 168 ++++++++++++++++++++++++++++++ 1 file changed, 168 insertions(+) create mode 100644 docs/src/concepts/fine-tuning.rst diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst new file mode 100644 index 0000000000..3036c78b0c --- /dev/null +++ b/docs/src/concepts/fine-tuning.rst @@ -0,0 +1,168 @@ +.. _fine-tuning: + +Fine-tune a pre-trained model +============================= + +.. warning:: + + This section of the documentation is only relevant for PET model so far. + +This section describes the process of fine-tuning a pre-trained model to +adapt it to new tasks or datasets. Fine-tuning is a common technique used +in machine learning, where a model is trained on a large dataset and then +fine-tuned on a smaller dataset to improve its performance on specific tasks. +So far the fine-tuning capabilities are only available for PET model. + +There is a complete example in :ref:`Fine-tune example `. + +.. note:: + + Please note that the fine-tuning recommendations in this section are not universal + and require testing on your specific dataset to achieve the best results. You might + need to experiment with different fine-tuning strategies depending on your needs. + + +Basic Fine-tuning +----------------- + +The basic way to fine-tune a model is to use the ``mtt train`` command with the +available pre-trained model defined in an ``options.yaml`` file. In this case, all the +weights of the model will be adapted to the new dataset. In contrast to to the +training continuation, the optimizer and scheduler state will be reset. You can still +adjust the training hyperparameters in the ``options.yaml`` file, but the model +architecture will be taken from the checkpoint. + +To set the path to the pre-trained model checkpoint, you need to specify the +``read_from`` parameter in the ``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: "full" # This stands for the full fine-tuning + read_from: path/to/checkpoint.ckpt + +We recommend to use a lower learning rate than the one used for the original training, +as this will help stabilizing the training process. I.e. if the default learning rate is +``1e-4``, you can set it to ``1e-5`` or even lower, using the following in the +``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + learning_rate: 1e-5 + +Please note, that in the case of the basic fine-tuning, the composition model weights +will be taken from the checkpoint and not adapted to the new dataset. + +The basic fine-tuning strategy is a good choice in the case when the level of theory +which is used for the original training is the same, or at least similar to the one used +for the new dataset. However, since this is not always the case, we also provide more +advanced fine-tuning strategies described below. + + +Fine-tuning model Heads +----------------------- + +Adapting all the model weights to a new dataset is not always the best approach. If the +new dataset consist of the same or similar data computed with a slightly different level +of theory compared to the pre-trained models' dataset, you might want to keep the +learned representations of the crystal structures and only adapt the readout layers +(i.e. the model heads) to the new dataset. + +In this case, the ``mtt train`` command needs to be accompanied by the specific training +options in the ``options.yaml`` file. The following options need to be set: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: "heads" + read_from: path/to/checkpoint.ckpt + config: + head_modules: ['node_heads', 'edge_heads'] + last_layer_modules: ['node_last_layers', 'edge_last_layers'] + + +The ``method`` parameter specifies the fine-tuning method to be used and the +``read_from`` parameter specifies the path to the pre-trained model checkpoint. The +``head_modules`` and ``last_layer_modules`` parameters specify the modules to be +fine-tuned. Here, the ``node_*`` and ``edge_*`` modules represent different parts of the +model readout layers related to the atom-based and bond-based features. The +``*_last_layer`` modules are the last layers of the corresponding heads, implemented as +multi-layer perceptron (MLPs). You can select different combinations of the node and +edge heads and last layers to be fine-tuned. + +We recommend to first start the fine-tuning including all the modules listed above and +experiment with their different combinations if needed. You might also consider using a +lower learning rate, e.g. ``1e-5`` or even lower, to stabilize the training process. + + +LoRA Fine-tuning +---------------- + +If the conceptually new type of structures is introduced in the new dataset, tuning only +the model heads might not be sufficient. In this case, you might need to adapt the +internal representations of the crystal structures. This can be done using the LoRA +technique. However, in this case the model heads will be not adapted to the new dataset, +so conceptually the level of theory should be consistent with the one used for the +pre-trained model. + +What is LoRA? +^^^^^^^^^^^^^ + +LoRA (Low-Rank Adaptation) stands for a Parameter-Efficient Fine-Tuning (PEFT) +technique used to adapt pre-trained models to new tasks by introducing low-rank +matrices into the model's architecture. + +Given a pre-trained model with the weights matrix :math:`W_0`, LoRA introduces +low-rank matrices :math:`A` and :math:`B` of a rank :math:`r` such that the +new weights matrix :math:`W` is computed as: + +.. math:: + + W = W_0 + \frac{\alpha}{r} A B + +where :math:`\alpha` is a regularization factor that controls the influence +of the low-rank matrices on the model's weights. By adjusting the rank :math:`r` +and the regularization factor :math:`\alpha`, you can fine-tune the model +to achieve better performance on specific tasks. + +To use LoRA for fine-tuning, you need to provide the pre-trained model checkpoint with +the ``mtt train`` command and specify the LoRA parameters in the ``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: "lora" + read_from: path/to/pre-trained-model.ckpt + config: + alpha: 0.1 + rank: 4 + +These parameters control the rank of the low-rank matrices introduced by LoRA +(``rank``), and the regularization factor for the low-rank matrices (``alpha``). +By selecting the LoRA rank and the regularization factor, you can control the +amount of adaptation to the new dataset. Using lower values of the rank and +the regularization factor will lead to a more conservative adaptation, which can help +balancing the performance of the model on the original and new datasets. + +We recommend to start with the LoRA parameters listed above and experiment with +different values if needed. You might also consider using a lower learning rate, +e.g. ``1e-5`` or even lower, to stabilize the training process. + + +Fine-tuning on a new level of theory +------------------------------------ + +If the new dataset is computed with a totally different level of theory compared to the +pre-trained model, which includes, for instance, the different composition energies, or +you want to fine-tune the model on a completely new target, you might need to consider +the transfer learning approach and introduce a new target in the ``options.yaml`` file. +More details about this approach can be found in the :ref:`Transfer Learning +` section of the documentation. \ No newline at end of file From d809d06b6e1201cfd755775396ffd763a043c5d2 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Thu, 20 Nov 2025 11:01:28 +0100 Subject: [PATCH 05/29] prep for merge --- examples/0-beginner/02-fine-tuning_new.py | 494 ++++++++++++++++++++++ 1 file changed, 494 insertions(+) create mode 100644 examples/0-beginner/02-fine-tuning_new.py diff --git a/examples/0-beginner/02-fine-tuning_new.py b/examples/0-beginner/02-fine-tuning_new.py new file mode 100644 index 0000000000..706ddbe4ea --- /dev/null +++ b/examples/0-beginner/02-fine-tuning_new.py @@ -0,0 +1,494 @@ +r""" +.. _label_fine_tuning_concept: + +Finetuning example +================== + +.. warning:: + + Finetuning is currently only available for the PET architecture. + + +This is a simple example for fine-tuning PET-MAD (or a general PET model), that +can be used as a template for general fine-tuning with metatrain. +Fine-tuning a pretrained model allows you to obtain a model better suited for +your specific system. You need to provide a dataset of structures that have +been evaluated at a higher reference level of theory, usually DFT. Fine-tuning +a universal model such as PET-MAD allows for reasonable model performance even if little training +data is available. +It requires using a pre-trained model checkpoint with the ``mtt train`` command and setting the +new targets corresponding to the new level of theory in the ``options.yaml`` file. + + +In order to obtain a pretrained model, you can use a PET-MAD checkpoint from huggingface + +.. code-block:: bash + + wget https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt + +Next, we set up the ``options.yaml`` file. Here we specify to fine-tune on a small model dataset +containing structures of ethanol, labelled with energies and forces. +We can specify the fine-tuning method in the ``finetune`` block in the ``training`` options +of the ``architecture``. Here, the basic ``full`` option is chosen, which finetunes all weights +of the model. All available fine-tuning methods are found in the concepts page +:ref:`Fine-tuning `. This section discusses implementation details, +options and recommended use cases. Other fine-tuning options can be simply substituted in this script, +by changing the ``finetune`` block. + +.. note:: +Since our dataset has energies and forces obtained from reference calculations, different from +the reference of the pretrained model, it is recommended to create a new energy head. +Using this so-called energy variant can be simply invoked by requesting a new target in the options +file. Follow the nomenclature energy/{yourname} + + +Furthermore, you need to specify the checkpoint, that you want to fine-tune in +the ``read_from`` option. + +A simple ``options-ft.yaml`` file for this task could look like this: + + +.. code-block:: yaml + +architecture: + name: pet + training: + batch_size: 8 + num_epochs: 25 + learning_rate: 1e-4 + warmup_fraction: 0.01 + finetune: + method: full + read_from: pet-mad-v1.1.0.ckpt + +training_set: + systems: + read_from: ethanol_reduced_100.xyz + reader: ase + length_unit: angstrom + targets: + energy/ft: + quantity: energy + read_from: ethanol_reduced_100.xyz + reader: ase + key: energy + unit: eV + forces: + read_from: ethanol_reduced_100.xyz + reader: ase + key: forces + + +validation_set: 0.1 +test_set: 0.1 + + +In this example, we specified generic but reasonable ``num_epochs`` and ``learning_rate`` +parameters. The ``learning_rate`` is chosen to be relatively low to stabilise +training. + +.. warning:: + + Note that in ``targets`` we use the ``energy/ft`` head, differing from the default ``energy`` head. + This means, that the model creates a new head with a new composition model for the new reference energies + provided in your dataset. While the old energy reference is still available, it is rendered useless, + as we trained all weights of the model. If you want to obtain a model with multiple energy heads, you can + simply train on multiple energy references simultaneously. This and other more advanced fine-tuning + strategies are discussed in :ref:`Fine-tuning concepts `. + + +We assumed that the pre-trained model is trained on the dataset ``ethanol_reduced_100.xyz`` in which +energies are written in the ``energy`` key of the ``info`` dictionary of the +energies. Additionally, forces should be provided with corresponding keys +which you can specify in the ``options-ft.yaml`` file under ``targets``. +Further information on specifying targets can be found in the :ref:`data section of the Training YAML Reference +`. + +.. note:: + + It is important that the ``length_unit`` is set to ``angstrom`` and the ``energy`` ``unit`` is ``eV`` in order + to match the units of your reference data. + + +After setting up your ``options-ft.yaml`` file, you can then simply run: + +.. code-block:: bash + mtt train options-ft.yaml + +You can check finetuning training curves by parsing the ``train.csv`` that is written by ``mtt train`` +""" + +# %% +# +import matplotlib.pyplot as plt +import numpy as np + +# %% +# +csv_path = 'outputs/2025-11-19/18-36-04/train.csv' +with open(csv_path, "r") as f: + header = f.readline().strip().split(",") + f.readline() # skip units row + +# Build dtype +dtype = [(h, float) for h in header] + +# Load data as plain float array +data = np.loadtxt(csv_path, delimiter=",", skiprows=2) + +# Convert to structured +structured = np.zeros(data.shape[0], dtype=dtype) +for i, h in enumerate(header): + structured[h] = data[:, i] + +r""" +Now, let's plot the learning curves. +""" +# %% +# +training_energy_RMSE = structured["training energy/ft RMSE (per atom)"] +training_forces_MAE = structured["training forces[energy/ft] MAE"] +validation_energy_RMSE = structured["validation energy/ft RMSE (per atom)"] +validation_forces_MAE = structured["validation forces[energy/ft] MAE"] + +fig, axs = plt.subplots(1, 2, figsize=(12, 5)) + +axs[0].plot(training_energy_RMSE, label="training energy/ft RMSE (per atom)") +axs[0].plot(validation_energy_RMSE, label="validation energy/ft RMSE (per atom)") +axs[0].set_xlabel("Epochs") +axs[0].set_ylabel("energy / meV") +axs[0].legend() +axs[1].plot(training_forces_MAE, label="training forces[energy/ft] MAE") +axs[1].plot(validation_forces_MAE, label="validation forces[energy/ft] MAE") +axs[1].set_ylabel("force / meV/A") +axs[1].set_xlabel("Epochs") +axs[1].legend() +plt.tight_layout() +plt.show() + +r""" +You can see that the validation loss still decreases, however, for the sake of brevity of this exercise +we only finetuned for 25 epochs. As further check for how well your fine-tuned model performs on a dataset +of choice, we can check the parity plots for energy and force (see :ref:`Parity plots `) +For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. +Using ``mtt eval`` we can simply run: + +.. code-block:: bash + mtt eval model.pt options-eval.yaml -o output-ft.xyz + +and reader the energy in the xyz header. Another possibility is to load your fine-tuned model ``model.pt`` +as metatomic model and evaluate energies and forces with ase. +""" + +# %% +# +from metatomic.torch.ase_calculator import MetatomicCalculator +targets = ase.io.read("/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz", format='extxyz', index=':') +calc_ft = MetatomicCalculator('model.pt', variants={"energy": "ft"}) # specify variant suffix here + +e_targets = np.array( + [frame.get_total_energy() / len(frame) for frame in targets] +) # target energies +f_targets = np.array( + [frame.get_forces().flatten() for frame in targets] +).flatten() # target forces + +for frame in targets: + frame.set_calculator(calc_ft) + +e_predictions = np.array( + [frame.get_total_energy() / len(frame) for frame in targets] +) # predicted energies +f_predictions = np.array( + [frame.get_forces().flatten() for frame in targets] +).flatten() # predicted forces + +# %% +# +fig, axs = plt.subplots(1, 2, figsize=(12, 5)) + +# Parity plot for energies +axs[0].scatter(e_targets, e_predictions, label='FT') +axs[0].axline((np.min(e_targets), np.min(e_targets)), slope=1, ls="--", color="red") +axs[0].set_xlabel("Target energy / meV") +axs[0].set_ylabel("Predicted energy / meV") +min_e = np.min(np.array([e_targets, e_predictions])) - 2 +max_e = np.max(np.array([e_targets, e_predictions])) + 2 +axs[0].set_title("Energy Parity Plot") + +# Parity plot for forces +axs[1].scatter(f_targets, f_predictions, alpha=0.5, label='FT') +axs[1].axline((np.min(f_targets), np.min(f_targets)), slope=1, ls="--", color="red") +axs[1].set_xlabel("Target force / meV/Ã…") +axs[1].set_ylabel("Predicted force / meV/Ã…") +min_f = np.min(np.array([f_targets, f_predictions])) - 2 +max_f = np.max(np.array([f_targets, f_predictions])) + 2 +axs[1].set_title("Force Parity Plot") + +fig.tight_layout() +plt.show() + +r""" +Further fine-tuning examples can be found in the +`AtomisticCookbook `_ +""" + + + + + + + + + + + + + + + + + + + + + +""" +How to prepare data for training +================================ + +.. attention:: + + This tutorial is showing how to finetune a pretrained model on a new level of theory. + All you need is a model, such as the universal model PET-MAD and a dataset in xyz + format with reference energies (and forces, stress if wanted). + + +For the small datasets (<10k structures), you can simply provide an XYZ file or an ASE +database to ``metatrain``, and it will handle the data loading for you. Large datasets +(>10k structures) may not fit into the GPU memory. In such cases, it is useful to +pre-process the dataset, save it to disk and load it on the fly during training. + +In this tutorial, we will show how to prepare data for training using three different +formats. You can choose the one that best fits your needs. + +We start by importing the necessary packages. +""" + +# %% +# +import subprocess +from pathlib import Path + +import ase.io +import numpy as np +import torch +from metatensor.torch import Labels, TensorBlock, TensorMap +from metatomic.torch import NeighborListOptions, systems_to_torch + +from metatrain.utils.data.writers import DiskDatasetWriter +from metatrain.utils.neighbor_lists import get_system_with_neighbor_lists + + +# %% +# Create a XYZ training file (small datasets) +# ------------------------------------------- +# +# First, we will show how to create a XYZ file with fields corresponding to the target +# properties. On modern HPC systems, this format is suitable for datasets up to around +# 1M structures. As an example, we will use 100 structures from a file read by ASE_. +# Since files from reference calculations may be located in different directories, we +# first create a list of all path that we want to read from. Here, for simplicity, we +# assume that all files are located in the same directory. +# +# .. _ASE: https://ase-lib.org/ + +filelist = 100 * ["qm9_reduced_100.xyz"] + +# %% +# +# We will now read the structures using the ASE package. Check the ase documentation for +# more details on how to read different file formats. Instead of creating the ``atoms`` +# object by reading from disk, you can also create an +# :class:`ase.Atoms` object containing the chemical ``symbols``, ``positions``, the +# ``cell`` and the periodic boundary conditions (``pbc``) by hand using its constructor. +# +# .. hint:: +# +# If a property is not read by the :func:`ase.io.read` function, you can add custom +# scalar properties to the ``info`` dictionary. Vector properties (e.g. forces) can be +# added to the ``arrays`` dictionary. Tensor properties (e.g. stress) must +# be flattened before adding them to the ``arrays`` dictionary. + +frames = [] +for i, fname in enumerate(filelist): + atoms = ase.io.read(fname, index=i) + + n_atoms = len(atoms) + # scalar + atoms.info["U0"] = -100.0 + # vector + atoms.arrays["forces"] = np.zeros((n_atoms, 3)) + # tensor + atoms.arrays["my_tensor"] = np.zeros((n_atoms, 3, 3)).reshape(n_atoms, 9) + + frames.append(atoms) + +ase.io.write("data.xyz", frames) + +# %% +# +# .. note:: +# +# The names of the added properties (like, ``U0``, etc.) must be referenced correctly +# in the ``options.yaml`` file. +# +# Create a ``DiskDataset`` (large datasets) +# ----------------------------------------- +# +# In addition to the systems and targets (as above), we also save the neighbor +# lists that the model will use during training. We first create the writer object that +# will write the data to a zip file. + +disk_dataset_writer = DiskDatasetWriter("qm9_reduced_100.zip") + +# %% +# +# Then we loop over all structures, convert them to the internal torch format using +# :func:`metatomic.torch.systems_to_torch`, compute the neighbor lists using +# :func:`metatrain.utils.neighbor_lists.get_system_with_neighbor_lists` and write +# everything to disk using the writer's ``write()`` method. + +for i, fname in enumerate(filelist): + atoms = ase.io.read(fname, index=i) + + system = systems_to_torch(atoms, dtype=torch.float64) + system = get_system_with_neighbor_lists( + system, + [NeighborListOptions(cutoff=5.0, full_list=True, strict=True)], + ) + energy = TensorMap( + keys=Labels.single(), + blocks=[ + TensorBlock( + values=torch.tensor([[atoms.info["U0"]]], dtype=torch.float64), + samples=Labels( + names=["system"], + values=torch.tensor([[i]]), + ), + components=[], + properties=Labels("energy", torch.tensor([[0]])), + ) + ], + ) + disk_dataset_writer.write([system], {"energy": energy}) + +disk_dataset_writer.finish() + +# %% +# +# Alternatively, you can also write the whole dataset at once, which might be more +# efficient (but also potentially run into memory issues). We use the same ``frames`` +# that we created above. + +disk_dataset_writer = DiskDatasetWriter("qm9_reduced_100_all_at_once.zip") + +systems = systems_to_torch(frames, dtype=torch.float64) +systems = [ + get_system_with_neighbor_lists( + system, + [NeighborListOptions(cutoff=5.0, full_list=True, strict=True)], + ) + for system in systems +] +energy = TensorMap( + keys=Labels.single(), + blocks=[ + TensorBlock( + values=torch.tensor( + [frame.info["U0"] for frame in frames], dtype=torch.float64 + ).reshape(-1, 1), + samples=Labels.range("system", len(frames)), + components=[], + properties=Labels("energy", torch.tensor([[0]])), + ) + ], +) + +disk_dataset_writer.write(systems, {"energy": energy}) +disk_dataset_writer.finish() + +# %% +# +# The dataset is saved to disk. You can now provide it to ``metatrain`` as a +# dataset to train from, simply by replacing your ``.xyz`` file with the newly created +# zip file (e.g. ``read_from: qm9_reduced_100.zip``). +# +# Create a ``MemmapDataset`` (large datasets, parallel filesystems) +# ----------------------------------------------------------------- +# +# If your dataset is large and you are using a parallel filesystem (e.g. on an HPC +# cluster), it is recommended to use a ``MemmapDataset`` instead of a ``DiskDataset``. +# The ``MemmapDataset`` stores the data inside memory-mapped numpy arrays instead of a +# zip file. Reading from this format avoids I/O bottlenecks, but it does not support +# spherical targets or storing neighbor lists. +# +# As an example, we will use 100 structures from a dataset of carbon structures. The +# numpy arrays must be saved inside a directory, using the following format. + +structures = ase.io.read("carbon_reduced_100.xyz", index=":") + +root = Path("carbon_reduced_100_memmap/") +root.mkdir(exist_ok=True) + +ns_path = root / "ns.npy" +na_path = root / "na.npy" +a_path = root / "a.bin" +x_path = root / "x.bin" +c_path = root / "c.bin" +e_path = root / "e.bin" +f_path = root / "f.bin" +s_path = root / "s.bin" + +ns = len(structures) +na = np.cumsum(np.array([0] + [len(s) for s in structures], dtype=np.int64)) +np.save(ns_path, ns) +np.save(na_path, na) + +a_mm = np.memmap(a_path, dtype="int32", mode="w+", shape=(na[-1],)) +x_mm = np.memmap(x_path, dtype="float32", mode="w+", shape=(na[-1], 3)) +c_mm = np.memmap(c_path, dtype="float32", mode="w+", shape=(ns, 3, 3)) +e_mm = np.memmap(e_path, dtype="float32", mode="w+", shape=(ns, 1)) +f_mm = np.memmap(f_path, dtype="float32", mode="w+", shape=(na[-1], 3)) +s_mm = np.memmap(s_path, dtype="float32", mode="w+", shape=(ns, 3, 3)) + +for i, s in enumerate(structures): + a_mm[na[i] : na[i + 1]] = s.numbers + x_mm[na[i] : na[i + 1]] = s.get_positions() + c_mm[i] = s.get_cell()[:] + e_mm[i] = s.get_potential_energy() + f_mm[na[i] : na[i + 1]] = s.arrays["force"] + s_mm[i] = -s.info["virial"] / s.get_volume() + +a_mm.flush() +x_mm.flush() +c_mm.flush() +e_mm.flush() +f_mm.flush() +s_mm.flush() + +# %% +# +# The dataset is saved to disk. You can now provide it to ``metatrain`` as a +# dataset to train from, simply by specifying the newly created +# directory as the path from which to read the systems +# (e.g. ``read_from: carbon_reduced_100_memmap/``). +# +# For example, you can use the following options file: +# +# .. literalinclude:: options-memmap.yaml +# :language: yaml + +# Here, we run training as a subprocess, in reality you would run this from the command +# line as ``mtt train options-memmap.yaml``. +subprocess.run(["mtt", "train", "options-memmap.yaml"], check=True) From 319f8cad1ce5df112b0b239d9616d536b937c8ef Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Thu, 20 Nov 2025 13:33:20 +0100 Subject: [PATCH 06/29] aligned fine-tuning labels --- docs/src/concepts/fine-tuning.rst | 4 +- examples/0-beginner/02-fine-tuning-old.py | 198 --------- examples/0-beginner/02-fine-tuning.py | 374 +++------------- examples/0-beginner/02-fine-tuning_new.py | 494 ---------------------- examples/0-beginner/04-parity_plot.py | 3 + examples/0-beginner/options-ft.yaml | 32 -- src/metatrain/pet/documentation.py | 2 +- 7 files changed, 69 insertions(+), 1038 deletions(-) delete mode 100644 examples/0-beginner/02-fine-tuning-old.py delete mode 100644 examples/0-beginner/02-fine-tuning_new.py delete mode 100644 examples/0-beginner/options-ft.yaml diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index 3036c78b0c..dfd6377108 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -1,4 +1,4 @@ -.. _fine-tuning: +.. _label_fine_tuning_concept: Fine-tune a pre-trained model ============================= @@ -165,4 +165,4 @@ pre-trained model, which includes, for instance, the different composition energ you want to fine-tune the model on a completely new target, you might need to consider the transfer learning approach and introduce a new target in the ``options.yaml`` file. More details about this approach can be found in the :ref:`Transfer Learning -` section of the documentation. \ No newline at end of file +` section of the documentation. diff --git a/examples/0-beginner/02-fine-tuning-old.py b/examples/0-beginner/02-fine-tuning-old.py deleted file mode 100644 index e3dd2f5b28..0000000000 --- a/examples/0-beginner/02-fine-tuning-old.py +++ /dev/null @@ -1,198 +0,0 @@ -r""" -.. _fine-tuning: - -Fine-tune a pre-trained model -============================= - -.. warning:: - - This section of the documentation is only relevant for PET model so far. - -This section describes the process of fine-tuning a pre-trained model to -adapt it to new tasks or datasets. Fine-tuning is a common technique used -in machine learning, where a model is trained on a large dataset and then -fine-tuned on a smaller dataset to improve its performance on specific tasks. -So far the fine-tuning capabilities are only available for PET model. - -There is a complete example in :ref:`Fine-tune example `. - -.. note:: - - Please note that the fine-tuning recommendations in this section are not universal - and require testing on your specific dataset to achieve the best results. You might - need to experiment with different fine-tuning strategies depending on your needs. - - -Basic Fine-tuning ------------------ - -The basic way to fine-tune a model is to use the ``mtt train`` command with the -available pre-trained model defined in an ``options.yaml`` file. In this case, all the -weights of the model will be adapted to the new dataset. In contrast to to the -training continuation, the optimizer and scheduler state will be reset. You can still -adjust the training hyperparameters in the ``options.yaml`` file, but the model -architecture will be taken from the checkpoint. - -To set the path to the pre-trained model checkpoint, you need to specify the -``read_from`` parameter in the ``options.yaml`` file: - -.. code-block:: yaml - - architecture: - training: - finetune: - method: "full" # This stands for the full fine-tuning - read_from: path/to/checkpoint.ckpt - -We recommend to use a lower learning rate than the one used for the original training, -as this will help stabilizing the training process. I.e. if the default learning rate is -``1e-4``, you can set it to ``1e-5`` or even lower, using the following in the -``options.yaml`` file: - -.. code-block:: yaml - - architecture: - training: - learning_rate: 1e-5 - -Please note, that in the case of the basic fine-tuning, the composition model weights -will be taken from the checkpoint and not adapted to the new dataset. - -The basic fine-tuning strategy is a good choice in the case when the level of theory -which is used for the original training is the same, or at least similar to the one used -for the new dataset. However, since this is not always the case, we also provide more -advanced fine-tuning strategies described below. - -Here is the specification for the inputs to pass to the -``architecture.training.finetune`` parameter in case of the basic fine-tuning: - -.. autoclass:: metatrain.pet.modules.finetuning.FullFinetuneHypers - :members: - :undoc-members: - - -Fine-tuning model Heads ------------------------ - -Adapting all the model weights to a new dataset is not always the best approach. If the -new dataset consist of the same or similar data computed with a slightly different level -of theory compared to the pre-trained models' dataset, you might want to keep the -learned representations of the crystal structures and only adapt the readout layers -(i.e. the model heads) to the new dataset. - -In this case, the ``mtt train`` command needs to be accompanied by the specific training -options in the ``options.yaml`` file. The following options need to be set: - -.. code-block:: yaml - - architecture: - training: - finetune: - method: "heads" - read_from: path/to/checkpoint.ckpt - config: - head_modules: ['node_heads', 'edge_heads'] - last_layer_modules: ['node_last_layers', 'edge_last_layers'] - - -The ``method`` parameter specifies the fine-tuning method to be used and the -``read_from`` parameter specifies the path to the pre-trained model checkpoint. The -``head_modules`` and ``last_layer_modules`` parameters specify the modules to be -fine-tuned. Here, the ``node_*`` and ``edge_*`` modules represent different parts of the -model readout layers related to the atom-based and bond-based features. The -``*_last_layer`` modules are the last layers of the corresponding heads, implemented as -multi-layer perceptron (MLPs). You can select different combinations of the node and -edge heads and last layers to be fine-tuned. - -We recommend to first start the fine-tuning including all the modules listed above and -experiment with their different combinations if needed. You might also consider using a -lower learning rate, e.g. ``1e-5`` or even lower, to stabilize the training process. - -Here is the specification for the inputs to pass to the -``architecture.training.finetune`` parameter in case of ``"heads"`` fine-tuning: - -.. autoclass:: metatrain.pet.modules.finetuning.HeadsFinetuneHypers - :members: - :undoc-members: - -.. autoclass:: metatrain.pet.modules.finetuning.HeadsFinetuneConfig - :members: - :undoc-members: - - -LoRA Fine-tuning ----------------- - -If the conceptually new type of structures is introduced in the new dataset, tuning only -the model heads might not be sufficient. In this case, you might need to adapt the -internal representations of the crystal structures. This can be done using the LoRA -technique. However, in this case the model heads will be not adapted to the new dataset, -so conceptually the level of theory should be consistent with the one used for the -pre-trained model. - -What is LoRA? -^^^^^^^^^^^^^ - -LoRA (Low-Rank Adaptation) stands for a Parameter-Efficient Fine-Tuning (PEFT) -technique used to adapt pre-trained models to new tasks by introducing low-rank -matrices into the model's architecture. - -Given a pre-trained model with the weights matrix :math:`W_0`, LoRA introduces -low-rank matrices :math:`A` and :math:`B` of a rank :math:`r` such that the -new weights matrix :math:`W` is computed as: - -.. math:: - - W = W_0 + \frac{\alpha}{r} A B - -where :math:`\alpha` is a regularization factor that controls the influence -of the low-rank matrices on the model's weights. By adjusting the rank :math:`r` -and the regularization factor :math:`\alpha`, you can fine-tune the model -to achieve better performance on specific tasks. - -To use LoRA for fine-tuning, you need to provide the pre-trained model checkpoint with -the ``mtt train`` command and specify the LoRA parameters in the ``options.yaml`` file: - -.. code-block:: yaml - - architecture: - training: - finetune: - method: "lora" - read_from: path/to/pre-trained-model.ckpt - config: - alpha: 0.1 - rank: 4 - -These parameters control the rank of the low-rank matrices introduced by LoRA -(``rank``), and the regularization factor for the low-rank matrices (``alpha``). -By selecting the LoRA rank and the regularization factor, you can control the -amount of adaptation to the new dataset. Using lower values of the rank and -the regularization factor will lead to a more conservative adaptation, which can help -balancing the performance of the model on the original and new datasets. - -We recommend to start with the LoRA parameters listed above and experiment with -different values if needed. You might also consider using a lower learning rate, -e.g. ``1e-5`` or even lower, to stabilize the training process. - -Here is the specification for the inputs to pass to the -``architecture.training.finetune`` parameter in case of ``"lora"`` fine-tuning: - -.. autoclass:: metatrain.pet.modules.finetuning.LoRaFinetuneHypers - :members: - :undoc-members: - -.. autoclass:: metatrain.pet.modules.finetuning.LoRaFinetuneConfig - :members: - :undoc-members: - -Fine-tuning on a new level of theory ------------------------------------- - -If the new dataset is computed with a totally different level of theory compared to the -pre-trained model, which includes, for instance, the different composition energies, or -you want to fine-tune the model on a completely new target, you might need to consider -the transfer learning approach and introduce a new target in the ``options.yaml`` file. -More details about this approach can be found in the :ref:`Transfer Learning -` section of the documentation. -""" diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 706ddbe4ea..768997e5aa 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -1,5 +1,5 @@ r""" -.. _label_fine_tuning_concept: +.. _fine-tuning-example: Finetuning example ================== @@ -28,18 +28,19 @@ Next, we set up the ``options.yaml`` file. Here we specify to fine-tune on a small model dataset containing structures of ethanol, labelled with energies and forces. -We can specify the fine-tuning method in the ``finetune`` block in the ``training`` options -of the ``architecture``. Here, the basic ``full`` option is chosen, which finetunes all weights +We can specify the fine-tuning method in the ``finetune`` block in the ``training`` options +of the ``architecture``. Here, the basic ``full`` option is chosen, which finetunes all weights of the model. All available fine-tuning methods are found in the concepts page -:ref:`Fine-tuning `. This section discusses implementation details, +:ref:`Fine-tuning `. This section discusses implementation details, options and recommended use cases. Other fine-tuning options can be simply substituted in this script, -by changing the ``finetune`` block. +by changing the ``finetune`` block. .. note:: -Since our dataset has energies and forces obtained from reference calculations, different from -the reference of the pretrained model, it is recommended to create a new energy head. -Using this so-called energy variant can be simply invoked by requesting a new target in the options -file. Follow the nomenclature energy/{yourname} + + Since our dataset has energies and forces obtained from reference calculations, different from + the reference of the pretrained model, it is recommended to create a new energy head. + Using this so-called energy variant can be simply invoked by requesting a new target in the options + file. Follow the nomenclature energy/{yourname} Furthermore, you need to specify the checkpoint, that you want to fine-tune in @@ -50,37 +51,37 @@ .. code-block:: yaml -architecture: - name: pet - training: - batch_size: 8 - num_epochs: 25 - learning_rate: 1e-4 - warmup_fraction: 0.01 - finetune: - method: full - read_from: pet-mad-v1.1.0.ckpt - -training_set: - systems: - read_from: ethanol_reduced_100.xyz - reader: ase - length_unit: angstrom - targets: - energy/ft: - quantity: energy - read_from: ethanol_reduced_100.xyz - reader: ase - key: energy - unit: eV - forces: - read_from: ethanol_reduced_100.xyz + architecture: + name: pet + training: + batch_size: 8 + num_epochs: 25 + learning_rate: 1e-4 + warmup_fraction: 0.01 + finetune: + method: full + read_from: pet-mad-v1.1.0.ckpt + + training_set: + systems: + read_from: ethanol_reduced_100.xyz reader: ase - key: forces + length_unit: angstrom + targets: + energy/ft: + quantity: energy + read_from: ethanol_reduced_100.xyz + reader: ase + key: energy + unit: eV + forces: + read_from: ethanol_reduced_100.xyz + reader: ase + key: forces -validation_set: 0.1 -test_set: 0.1 + validation_set: 0.1 + test_set: 0.1 In this example, we specified generic but reasonable ``num_epochs`` and ``learning_rate`` @@ -89,12 +90,12 @@ .. warning:: - Note that in ``targets`` we use the ``energy/ft`` head, differing from the default ``energy`` head. + Note that in ``targets`` we use the ``energy/ft`` head, differing from the default ``energy`` head. This means, that the model creates a new head with a new composition model for the new reference energies - provided in your dataset. While the old energy reference is still available, it is rendered useless, - as we trained all weights of the model. If you want to obtain a model with multiple energy heads, you can - simply train on multiple energy references simultaneously. This and other more advanced fine-tuning - strategies are discussed in :ref:`Fine-tuning concepts `. + provided in your dataset. While the old energy reference is still available, it is rendered useless, + as we trained all weights of the model. If you want to obtain a model with multiple energy heads, you can + simply train on multiple energy references simultaneously. This and other more advanced fine-tuning + strategies are discussed in :ref:`Fine-tuning concepts `. We assumed that the pre-trained model is trained on the dataset ``ethanol_reduced_100.xyz`` in which @@ -113,7 +114,8 @@ After setting up your ``options-ft.yaml`` file, you can then simply run: .. code-block:: bash - mtt train options-ft.yaml + + mtt train options-ft.yaml -o model-ft.pt You can check finetuning training curves by parsing the ``train.csv`` that is written by ``mtt train`` """ @@ -125,7 +127,7 @@ # %% # -csv_path = 'outputs/2025-11-19/18-36-04/train.csv' +csv_path = "outputs/2025-11-19/18-36-04/train.csv" with open(csv_path, "r") as f: header = f.readline().strip().split(",") f.readline() # skip units row @@ -169,22 +171,32 @@ r""" You can see that the validation loss still decreases, however, for the sake of brevity of this exercise we only finetuned for 25 epochs. As further check for how well your fine-tuned model performs on a dataset -of choice, we can check the parity plots for energy and force (see :ref:`Parity plots `) +of choice, we can check the parity plots for energy and force (see :ref:`Parity +plots `) For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. Using ``mtt eval`` we can simply run: .. code-block:: bash - mtt eval model.pt options-eval.yaml -o output-ft.xyz -and reader the energy in the xyz header. Another possibility is to load your fine-tuned model ``model.pt`` + mtt eval model-ft.pt options-eval.yaml -o output-ft.xyz + +and reader the energy in the xyz header. Another possibility is to load your fine-tuned model ``model-ft.pt`` as metatomic model and evaluate energies and forces with ase. """ # %% # +import ase.io from metatomic.torch.ase_calculator import MetatomicCalculator -targets = ase.io.read("/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz", format='extxyz', index=':') -calc_ft = MetatomicCalculator('model.pt', variants={"energy": "ft"}) # specify variant suffix here + +targets = ase.io.read( + "/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz", + format="extxyz", + index=":", +) +calc_ft = MetatomicCalculator( + "model-ft.pt", variants={"energy": "ft"}, extensions_directory=None +) # specify variant suffix here e_targets = np.array( [frame.get_total_energy() / len(frame) for frame in targets] @@ -208,7 +220,7 @@ fig, axs = plt.subplots(1, 2, figsize=(12, 5)) # Parity plot for energies -axs[0].scatter(e_targets, e_predictions, label='FT') +axs[0].scatter(e_targets, e_predictions, label="FT") axs[0].axline((np.min(e_targets), np.min(e_targets)), slope=1, ls="--", color="red") axs[0].set_xlabel("Target energy / meV") axs[0].set_ylabel("Predicted energy / meV") @@ -217,7 +229,7 @@ axs[0].set_title("Energy Parity Plot") # Parity plot for forces -axs[1].scatter(f_targets, f_predictions, alpha=0.5, label='FT') +axs[1].scatter(f_targets, f_predictions, alpha=0.5, label="FT") axs[1].axline((np.min(f_targets), np.min(f_targets)), slope=1, ls="--", color="red") axs[1].set_xlabel("Target force / meV/Ã…") axs[1].set_ylabel("Predicted force / meV/Ã…") @@ -232,263 +244,3 @@ Further fine-tuning examples can be found in the `AtomisticCookbook `_ """ - - - - - - - - - - - - - - - - - - - - - -""" -How to prepare data for training -================================ - -.. attention:: - - This tutorial is showing how to finetune a pretrained model on a new level of theory. - All you need is a model, such as the universal model PET-MAD and a dataset in xyz - format with reference energies (and forces, stress if wanted). - - -For the small datasets (<10k structures), you can simply provide an XYZ file or an ASE -database to ``metatrain``, and it will handle the data loading for you. Large datasets -(>10k structures) may not fit into the GPU memory. In such cases, it is useful to -pre-process the dataset, save it to disk and load it on the fly during training. - -In this tutorial, we will show how to prepare data for training using three different -formats. You can choose the one that best fits your needs. - -We start by importing the necessary packages. -""" - -# %% -# -import subprocess -from pathlib import Path - -import ase.io -import numpy as np -import torch -from metatensor.torch import Labels, TensorBlock, TensorMap -from metatomic.torch import NeighborListOptions, systems_to_torch - -from metatrain.utils.data.writers import DiskDatasetWriter -from metatrain.utils.neighbor_lists import get_system_with_neighbor_lists - - -# %% -# Create a XYZ training file (small datasets) -# ------------------------------------------- -# -# First, we will show how to create a XYZ file with fields corresponding to the target -# properties. On modern HPC systems, this format is suitable for datasets up to around -# 1M structures. As an example, we will use 100 structures from a file read by ASE_. -# Since files from reference calculations may be located in different directories, we -# first create a list of all path that we want to read from. Here, for simplicity, we -# assume that all files are located in the same directory. -# -# .. _ASE: https://ase-lib.org/ - -filelist = 100 * ["qm9_reduced_100.xyz"] - -# %% -# -# We will now read the structures using the ASE package. Check the ase documentation for -# more details on how to read different file formats. Instead of creating the ``atoms`` -# object by reading from disk, you can also create an -# :class:`ase.Atoms` object containing the chemical ``symbols``, ``positions``, the -# ``cell`` and the periodic boundary conditions (``pbc``) by hand using its constructor. -# -# .. hint:: -# -# If a property is not read by the :func:`ase.io.read` function, you can add custom -# scalar properties to the ``info`` dictionary. Vector properties (e.g. forces) can be -# added to the ``arrays`` dictionary. Tensor properties (e.g. stress) must -# be flattened before adding them to the ``arrays`` dictionary. - -frames = [] -for i, fname in enumerate(filelist): - atoms = ase.io.read(fname, index=i) - - n_atoms = len(atoms) - # scalar - atoms.info["U0"] = -100.0 - # vector - atoms.arrays["forces"] = np.zeros((n_atoms, 3)) - # tensor - atoms.arrays["my_tensor"] = np.zeros((n_atoms, 3, 3)).reshape(n_atoms, 9) - - frames.append(atoms) - -ase.io.write("data.xyz", frames) - -# %% -# -# .. note:: -# -# The names of the added properties (like, ``U0``, etc.) must be referenced correctly -# in the ``options.yaml`` file. -# -# Create a ``DiskDataset`` (large datasets) -# ----------------------------------------- -# -# In addition to the systems and targets (as above), we also save the neighbor -# lists that the model will use during training. We first create the writer object that -# will write the data to a zip file. - -disk_dataset_writer = DiskDatasetWriter("qm9_reduced_100.zip") - -# %% -# -# Then we loop over all structures, convert them to the internal torch format using -# :func:`metatomic.torch.systems_to_torch`, compute the neighbor lists using -# :func:`metatrain.utils.neighbor_lists.get_system_with_neighbor_lists` and write -# everything to disk using the writer's ``write()`` method. - -for i, fname in enumerate(filelist): - atoms = ase.io.read(fname, index=i) - - system = systems_to_torch(atoms, dtype=torch.float64) - system = get_system_with_neighbor_lists( - system, - [NeighborListOptions(cutoff=5.0, full_list=True, strict=True)], - ) - energy = TensorMap( - keys=Labels.single(), - blocks=[ - TensorBlock( - values=torch.tensor([[atoms.info["U0"]]], dtype=torch.float64), - samples=Labels( - names=["system"], - values=torch.tensor([[i]]), - ), - components=[], - properties=Labels("energy", torch.tensor([[0]])), - ) - ], - ) - disk_dataset_writer.write([system], {"energy": energy}) - -disk_dataset_writer.finish() - -# %% -# -# Alternatively, you can also write the whole dataset at once, which might be more -# efficient (but also potentially run into memory issues). We use the same ``frames`` -# that we created above. - -disk_dataset_writer = DiskDatasetWriter("qm9_reduced_100_all_at_once.zip") - -systems = systems_to_torch(frames, dtype=torch.float64) -systems = [ - get_system_with_neighbor_lists( - system, - [NeighborListOptions(cutoff=5.0, full_list=True, strict=True)], - ) - for system in systems -] -energy = TensorMap( - keys=Labels.single(), - blocks=[ - TensorBlock( - values=torch.tensor( - [frame.info["U0"] for frame in frames], dtype=torch.float64 - ).reshape(-1, 1), - samples=Labels.range("system", len(frames)), - components=[], - properties=Labels("energy", torch.tensor([[0]])), - ) - ], -) - -disk_dataset_writer.write(systems, {"energy": energy}) -disk_dataset_writer.finish() - -# %% -# -# The dataset is saved to disk. You can now provide it to ``metatrain`` as a -# dataset to train from, simply by replacing your ``.xyz`` file with the newly created -# zip file (e.g. ``read_from: qm9_reduced_100.zip``). -# -# Create a ``MemmapDataset`` (large datasets, parallel filesystems) -# ----------------------------------------------------------------- -# -# If your dataset is large and you are using a parallel filesystem (e.g. on an HPC -# cluster), it is recommended to use a ``MemmapDataset`` instead of a ``DiskDataset``. -# The ``MemmapDataset`` stores the data inside memory-mapped numpy arrays instead of a -# zip file. Reading from this format avoids I/O bottlenecks, but it does not support -# spherical targets or storing neighbor lists. -# -# As an example, we will use 100 structures from a dataset of carbon structures. The -# numpy arrays must be saved inside a directory, using the following format. - -structures = ase.io.read("carbon_reduced_100.xyz", index=":") - -root = Path("carbon_reduced_100_memmap/") -root.mkdir(exist_ok=True) - -ns_path = root / "ns.npy" -na_path = root / "na.npy" -a_path = root / "a.bin" -x_path = root / "x.bin" -c_path = root / "c.bin" -e_path = root / "e.bin" -f_path = root / "f.bin" -s_path = root / "s.bin" - -ns = len(structures) -na = np.cumsum(np.array([0] + [len(s) for s in structures], dtype=np.int64)) -np.save(ns_path, ns) -np.save(na_path, na) - -a_mm = np.memmap(a_path, dtype="int32", mode="w+", shape=(na[-1],)) -x_mm = np.memmap(x_path, dtype="float32", mode="w+", shape=(na[-1], 3)) -c_mm = np.memmap(c_path, dtype="float32", mode="w+", shape=(ns, 3, 3)) -e_mm = np.memmap(e_path, dtype="float32", mode="w+", shape=(ns, 1)) -f_mm = np.memmap(f_path, dtype="float32", mode="w+", shape=(na[-1], 3)) -s_mm = np.memmap(s_path, dtype="float32", mode="w+", shape=(ns, 3, 3)) - -for i, s in enumerate(structures): - a_mm[na[i] : na[i + 1]] = s.numbers - x_mm[na[i] : na[i + 1]] = s.get_positions() - c_mm[i] = s.get_cell()[:] - e_mm[i] = s.get_potential_energy() - f_mm[na[i] : na[i + 1]] = s.arrays["force"] - s_mm[i] = -s.info["virial"] / s.get_volume() - -a_mm.flush() -x_mm.flush() -c_mm.flush() -e_mm.flush() -f_mm.flush() -s_mm.flush() - -# %% -# -# The dataset is saved to disk. You can now provide it to ``metatrain`` as a -# dataset to train from, simply by specifying the newly created -# directory as the path from which to read the systems -# (e.g. ``read_from: carbon_reduced_100_memmap/``). -# -# For example, you can use the following options file: -# -# .. literalinclude:: options-memmap.yaml -# :language: yaml - -# Here, we run training as a subprocess, in reality you would run this from the command -# line as ``mtt train options-memmap.yaml``. -subprocess.run(["mtt", "train", "options-memmap.yaml"], check=True) diff --git a/examples/0-beginner/02-fine-tuning_new.py b/examples/0-beginner/02-fine-tuning_new.py deleted file mode 100644 index 706ddbe4ea..0000000000 --- a/examples/0-beginner/02-fine-tuning_new.py +++ /dev/null @@ -1,494 +0,0 @@ -r""" -.. _label_fine_tuning_concept: - -Finetuning example -================== - -.. warning:: - - Finetuning is currently only available for the PET architecture. - - -This is a simple example for fine-tuning PET-MAD (or a general PET model), that -can be used as a template for general fine-tuning with metatrain. -Fine-tuning a pretrained model allows you to obtain a model better suited for -your specific system. You need to provide a dataset of structures that have -been evaluated at a higher reference level of theory, usually DFT. Fine-tuning -a universal model such as PET-MAD allows for reasonable model performance even if little training -data is available. -It requires using a pre-trained model checkpoint with the ``mtt train`` command and setting the -new targets corresponding to the new level of theory in the ``options.yaml`` file. - - -In order to obtain a pretrained model, you can use a PET-MAD checkpoint from huggingface - -.. code-block:: bash - - wget https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt - -Next, we set up the ``options.yaml`` file. Here we specify to fine-tune on a small model dataset -containing structures of ethanol, labelled with energies and forces. -We can specify the fine-tuning method in the ``finetune`` block in the ``training`` options -of the ``architecture``. Here, the basic ``full`` option is chosen, which finetunes all weights -of the model. All available fine-tuning methods are found in the concepts page -:ref:`Fine-tuning `. This section discusses implementation details, -options and recommended use cases. Other fine-tuning options can be simply substituted in this script, -by changing the ``finetune`` block. - -.. note:: -Since our dataset has energies and forces obtained from reference calculations, different from -the reference of the pretrained model, it is recommended to create a new energy head. -Using this so-called energy variant can be simply invoked by requesting a new target in the options -file. Follow the nomenclature energy/{yourname} - - -Furthermore, you need to specify the checkpoint, that you want to fine-tune in -the ``read_from`` option. - -A simple ``options-ft.yaml`` file for this task could look like this: - - -.. code-block:: yaml - -architecture: - name: pet - training: - batch_size: 8 - num_epochs: 25 - learning_rate: 1e-4 - warmup_fraction: 0.01 - finetune: - method: full - read_from: pet-mad-v1.1.0.ckpt - -training_set: - systems: - read_from: ethanol_reduced_100.xyz - reader: ase - length_unit: angstrom - targets: - energy/ft: - quantity: energy - read_from: ethanol_reduced_100.xyz - reader: ase - key: energy - unit: eV - forces: - read_from: ethanol_reduced_100.xyz - reader: ase - key: forces - - -validation_set: 0.1 -test_set: 0.1 - - -In this example, we specified generic but reasonable ``num_epochs`` and ``learning_rate`` -parameters. The ``learning_rate`` is chosen to be relatively low to stabilise -training. - -.. warning:: - - Note that in ``targets`` we use the ``energy/ft`` head, differing from the default ``energy`` head. - This means, that the model creates a new head with a new composition model for the new reference energies - provided in your dataset. While the old energy reference is still available, it is rendered useless, - as we trained all weights of the model. If you want to obtain a model with multiple energy heads, you can - simply train on multiple energy references simultaneously. This and other more advanced fine-tuning - strategies are discussed in :ref:`Fine-tuning concepts `. - - -We assumed that the pre-trained model is trained on the dataset ``ethanol_reduced_100.xyz`` in which -energies are written in the ``energy`` key of the ``info`` dictionary of the -energies. Additionally, forces should be provided with corresponding keys -which you can specify in the ``options-ft.yaml`` file under ``targets``. -Further information on specifying targets can be found in the :ref:`data section of the Training YAML Reference -`. - -.. note:: - - It is important that the ``length_unit`` is set to ``angstrom`` and the ``energy`` ``unit`` is ``eV`` in order - to match the units of your reference data. - - -After setting up your ``options-ft.yaml`` file, you can then simply run: - -.. code-block:: bash - mtt train options-ft.yaml - -You can check finetuning training curves by parsing the ``train.csv`` that is written by ``mtt train`` -""" - -# %% -# -import matplotlib.pyplot as plt -import numpy as np - -# %% -# -csv_path = 'outputs/2025-11-19/18-36-04/train.csv' -with open(csv_path, "r") as f: - header = f.readline().strip().split(",") - f.readline() # skip units row - -# Build dtype -dtype = [(h, float) for h in header] - -# Load data as plain float array -data = np.loadtxt(csv_path, delimiter=",", skiprows=2) - -# Convert to structured -structured = np.zeros(data.shape[0], dtype=dtype) -for i, h in enumerate(header): - structured[h] = data[:, i] - -r""" -Now, let's plot the learning curves. -""" -# %% -# -training_energy_RMSE = structured["training energy/ft RMSE (per atom)"] -training_forces_MAE = structured["training forces[energy/ft] MAE"] -validation_energy_RMSE = structured["validation energy/ft RMSE (per atom)"] -validation_forces_MAE = structured["validation forces[energy/ft] MAE"] - -fig, axs = plt.subplots(1, 2, figsize=(12, 5)) - -axs[0].plot(training_energy_RMSE, label="training energy/ft RMSE (per atom)") -axs[0].plot(validation_energy_RMSE, label="validation energy/ft RMSE (per atom)") -axs[0].set_xlabel("Epochs") -axs[0].set_ylabel("energy / meV") -axs[0].legend() -axs[1].plot(training_forces_MAE, label="training forces[energy/ft] MAE") -axs[1].plot(validation_forces_MAE, label="validation forces[energy/ft] MAE") -axs[1].set_ylabel("force / meV/A") -axs[1].set_xlabel("Epochs") -axs[1].legend() -plt.tight_layout() -plt.show() - -r""" -You can see that the validation loss still decreases, however, for the sake of brevity of this exercise -we only finetuned for 25 epochs. As further check for how well your fine-tuned model performs on a dataset -of choice, we can check the parity plots for energy and force (see :ref:`Parity plots `) -For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. -Using ``mtt eval`` we can simply run: - -.. code-block:: bash - mtt eval model.pt options-eval.yaml -o output-ft.xyz - -and reader the energy in the xyz header. Another possibility is to load your fine-tuned model ``model.pt`` -as metatomic model and evaluate energies and forces with ase. -""" - -# %% -# -from metatomic.torch.ase_calculator import MetatomicCalculator -targets = ase.io.read("/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz", format='extxyz', index=':') -calc_ft = MetatomicCalculator('model.pt', variants={"energy": "ft"}) # specify variant suffix here - -e_targets = np.array( - [frame.get_total_energy() / len(frame) for frame in targets] -) # target energies -f_targets = np.array( - [frame.get_forces().flatten() for frame in targets] -).flatten() # target forces - -for frame in targets: - frame.set_calculator(calc_ft) - -e_predictions = np.array( - [frame.get_total_energy() / len(frame) for frame in targets] -) # predicted energies -f_predictions = np.array( - [frame.get_forces().flatten() for frame in targets] -).flatten() # predicted forces - -# %% -# -fig, axs = plt.subplots(1, 2, figsize=(12, 5)) - -# Parity plot for energies -axs[0].scatter(e_targets, e_predictions, label='FT') -axs[0].axline((np.min(e_targets), np.min(e_targets)), slope=1, ls="--", color="red") -axs[0].set_xlabel("Target energy / meV") -axs[0].set_ylabel("Predicted energy / meV") -min_e = np.min(np.array([e_targets, e_predictions])) - 2 -max_e = np.max(np.array([e_targets, e_predictions])) + 2 -axs[0].set_title("Energy Parity Plot") - -# Parity plot for forces -axs[1].scatter(f_targets, f_predictions, alpha=0.5, label='FT') -axs[1].axline((np.min(f_targets), np.min(f_targets)), slope=1, ls="--", color="red") -axs[1].set_xlabel("Target force / meV/Ã…") -axs[1].set_ylabel("Predicted force / meV/Ã…") -min_f = np.min(np.array([f_targets, f_predictions])) - 2 -max_f = np.max(np.array([f_targets, f_predictions])) + 2 -axs[1].set_title("Force Parity Plot") - -fig.tight_layout() -plt.show() - -r""" -Further fine-tuning examples can be found in the -`AtomisticCookbook `_ -""" - - - - - - - - - - - - - - - - - - - - - -""" -How to prepare data for training -================================ - -.. attention:: - - This tutorial is showing how to finetune a pretrained model on a new level of theory. - All you need is a model, such as the universal model PET-MAD and a dataset in xyz - format with reference energies (and forces, stress if wanted). - - -For the small datasets (<10k structures), you can simply provide an XYZ file or an ASE -database to ``metatrain``, and it will handle the data loading for you. Large datasets -(>10k structures) may not fit into the GPU memory. In such cases, it is useful to -pre-process the dataset, save it to disk and load it on the fly during training. - -In this tutorial, we will show how to prepare data for training using three different -formats. You can choose the one that best fits your needs. - -We start by importing the necessary packages. -""" - -# %% -# -import subprocess -from pathlib import Path - -import ase.io -import numpy as np -import torch -from metatensor.torch import Labels, TensorBlock, TensorMap -from metatomic.torch import NeighborListOptions, systems_to_torch - -from metatrain.utils.data.writers import DiskDatasetWriter -from metatrain.utils.neighbor_lists import get_system_with_neighbor_lists - - -# %% -# Create a XYZ training file (small datasets) -# ------------------------------------------- -# -# First, we will show how to create a XYZ file with fields corresponding to the target -# properties. On modern HPC systems, this format is suitable for datasets up to around -# 1M structures. As an example, we will use 100 structures from a file read by ASE_. -# Since files from reference calculations may be located in different directories, we -# first create a list of all path that we want to read from. Here, for simplicity, we -# assume that all files are located in the same directory. -# -# .. _ASE: https://ase-lib.org/ - -filelist = 100 * ["qm9_reduced_100.xyz"] - -# %% -# -# We will now read the structures using the ASE package. Check the ase documentation for -# more details on how to read different file formats. Instead of creating the ``atoms`` -# object by reading from disk, you can also create an -# :class:`ase.Atoms` object containing the chemical ``symbols``, ``positions``, the -# ``cell`` and the periodic boundary conditions (``pbc``) by hand using its constructor. -# -# .. hint:: -# -# If a property is not read by the :func:`ase.io.read` function, you can add custom -# scalar properties to the ``info`` dictionary. Vector properties (e.g. forces) can be -# added to the ``arrays`` dictionary. Tensor properties (e.g. stress) must -# be flattened before adding them to the ``arrays`` dictionary. - -frames = [] -for i, fname in enumerate(filelist): - atoms = ase.io.read(fname, index=i) - - n_atoms = len(atoms) - # scalar - atoms.info["U0"] = -100.0 - # vector - atoms.arrays["forces"] = np.zeros((n_atoms, 3)) - # tensor - atoms.arrays["my_tensor"] = np.zeros((n_atoms, 3, 3)).reshape(n_atoms, 9) - - frames.append(atoms) - -ase.io.write("data.xyz", frames) - -# %% -# -# .. note:: -# -# The names of the added properties (like, ``U0``, etc.) must be referenced correctly -# in the ``options.yaml`` file. -# -# Create a ``DiskDataset`` (large datasets) -# ----------------------------------------- -# -# In addition to the systems and targets (as above), we also save the neighbor -# lists that the model will use during training. We first create the writer object that -# will write the data to a zip file. - -disk_dataset_writer = DiskDatasetWriter("qm9_reduced_100.zip") - -# %% -# -# Then we loop over all structures, convert them to the internal torch format using -# :func:`metatomic.torch.systems_to_torch`, compute the neighbor lists using -# :func:`metatrain.utils.neighbor_lists.get_system_with_neighbor_lists` and write -# everything to disk using the writer's ``write()`` method. - -for i, fname in enumerate(filelist): - atoms = ase.io.read(fname, index=i) - - system = systems_to_torch(atoms, dtype=torch.float64) - system = get_system_with_neighbor_lists( - system, - [NeighborListOptions(cutoff=5.0, full_list=True, strict=True)], - ) - energy = TensorMap( - keys=Labels.single(), - blocks=[ - TensorBlock( - values=torch.tensor([[atoms.info["U0"]]], dtype=torch.float64), - samples=Labels( - names=["system"], - values=torch.tensor([[i]]), - ), - components=[], - properties=Labels("energy", torch.tensor([[0]])), - ) - ], - ) - disk_dataset_writer.write([system], {"energy": energy}) - -disk_dataset_writer.finish() - -# %% -# -# Alternatively, you can also write the whole dataset at once, which might be more -# efficient (but also potentially run into memory issues). We use the same ``frames`` -# that we created above. - -disk_dataset_writer = DiskDatasetWriter("qm9_reduced_100_all_at_once.zip") - -systems = systems_to_torch(frames, dtype=torch.float64) -systems = [ - get_system_with_neighbor_lists( - system, - [NeighborListOptions(cutoff=5.0, full_list=True, strict=True)], - ) - for system in systems -] -energy = TensorMap( - keys=Labels.single(), - blocks=[ - TensorBlock( - values=torch.tensor( - [frame.info["U0"] for frame in frames], dtype=torch.float64 - ).reshape(-1, 1), - samples=Labels.range("system", len(frames)), - components=[], - properties=Labels("energy", torch.tensor([[0]])), - ) - ], -) - -disk_dataset_writer.write(systems, {"energy": energy}) -disk_dataset_writer.finish() - -# %% -# -# The dataset is saved to disk. You can now provide it to ``metatrain`` as a -# dataset to train from, simply by replacing your ``.xyz`` file with the newly created -# zip file (e.g. ``read_from: qm9_reduced_100.zip``). -# -# Create a ``MemmapDataset`` (large datasets, parallel filesystems) -# ----------------------------------------------------------------- -# -# If your dataset is large and you are using a parallel filesystem (e.g. on an HPC -# cluster), it is recommended to use a ``MemmapDataset`` instead of a ``DiskDataset``. -# The ``MemmapDataset`` stores the data inside memory-mapped numpy arrays instead of a -# zip file. Reading from this format avoids I/O bottlenecks, but it does not support -# spherical targets or storing neighbor lists. -# -# As an example, we will use 100 structures from a dataset of carbon structures. The -# numpy arrays must be saved inside a directory, using the following format. - -structures = ase.io.read("carbon_reduced_100.xyz", index=":") - -root = Path("carbon_reduced_100_memmap/") -root.mkdir(exist_ok=True) - -ns_path = root / "ns.npy" -na_path = root / "na.npy" -a_path = root / "a.bin" -x_path = root / "x.bin" -c_path = root / "c.bin" -e_path = root / "e.bin" -f_path = root / "f.bin" -s_path = root / "s.bin" - -ns = len(structures) -na = np.cumsum(np.array([0] + [len(s) for s in structures], dtype=np.int64)) -np.save(ns_path, ns) -np.save(na_path, na) - -a_mm = np.memmap(a_path, dtype="int32", mode="w+", shape=(na[-1],)) -x_mm = np.memmap(x_path, dtype="float32", mode="w+", shape=(na[-1], 3)) -c_mm = np.memmap(c_path, dtype="float32", mode="w+", shape=(ns, 3, 3)) -e_mm = np.memmap(e_path, dtype="float32", mode="w+", shape=(ns, 1)) -f_mm = np.memmap(f_path, dtype="float32", mode="w+", shape=(na[-1], 3)) -s_mm = np.memmap(s_path, dtype="float32", mode="w+", shape=(ns, 3, 3)) - -for i, s in enumerate(structures): - a_mm[na[i] : na[i + 1]] = s.numbers - x_mm[na[i] : na[i + 1]] = s.get_positions() - c_mm[i] = s.get_cell()[:] - e_mm[i] = s.get_potential_energy() - f_mm[na[i] : na[i + 1]] = s.arrays["force"] - s_mm[i] = -s.info["virial"] / s.get_volume() - -a_mm.flush() -x_mm.flush() -c_mm.flush() -e_mm.flush() -f_mm.flush() -s_mm.flush() - -# %% -# -# The dataset is saved to disk. You can now provide it to ``metatrain`` as a -# dataset to train from, simply by specifying the newly created -# directory as the path from which to read the systems -# (e.g. ``read_from: carbon_reduced_100_memmap/``). -# -# For example, you can use the following options file: -# -# .. literalinclude:: options-memmap.yaml -# :language: yaml - -# Here, we run training as a subprocess, in reality you would run this from the command -# line as ``mtt train options-memmap.yaml``. -subprocess.run(["mtt", "train", "options-memmap.yaml"], check=True) diff --git a/examples/0-beginner/04-parity_plot.py b/examples/0-beginner/04-parity_plot.py index ccb7948105..c36f78be0d 100644 --- a/examples/0-beginner/04-parity_plot.py +++ b/examples/0-beginner/04-parity_plot.py @@ -1,4 +1,7 @@ """ +.. _parity-plot-example: + + Model validation with parity plots ================================== diff --git a/examples/0-beginner/options-ft.yaml b/examples/0-beginner/options-ft.yaml deleted file mode 100644 index 94289dfe2b..0000000000 --- a/examples/0-beginner/options-ft.yaml +++ /dev/null @@ -1,32 +0,0 @@ -architecture: - name: pet - training: - batch_size: 8 - num_epochs: 25 - learning_rate: 1e-4 - warmup_fraction: 0.01 - finetune: - method: full - read_from: pet-mad-v1.1.0.ckpt - -training_set: - systems: - read_from: ../0-beginner/ethanol_reduced_100.xyz - reader: ase - length_unit: angstrom - targets: - energy/ft: - quantity: energy - read_from: ../0-beginner/ethanol_reduced_100.xyz - reader: ase - key: energy - unit: eV - forces: - read_from: ../0-beginner/ethanol_reduced_100.xyz - reader: ase - key: forces - - -validation_set: 0.1 -test_set: 0.1 - diff --git a/src/metatrain/pet/documentation.py b/src/metatrain/pet/documentation.py index c445baeff4..2a0fcddd8b 100644 --- a/src/metatrain/pet/documentation.py +++ b/src/metatrain/pet/documentation.py @@ -202,5 +202,5 @@ class TrainerHypers(TypedDict): } """Finetuning parameters for PET models pretrained on large datasets. - See :ref:`fine-tuning` for more details. + See :ref:`label_fine_tuning_concept` for more details. """ From 385edbb75bd0ee075f58638e5f8bc33d099d306e Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Thu, 20 Nov 2025 13:35:07 +0100 Subject: [PATCH 07/29] new options file --- examples/0-beginner/options-ft.yaml | 32 +++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 examples/0-beginner/options-ft.yaml diff --git a/examples/0-beginner/options-ft.yaml b/examples/0-beginner/options-ft.yaml new file mode 100644 index 0000000000..94289dfe2b --- /dev/null +++ b/examples/0-beginner/options-ft.yaml @@ -0,0 +1,32 @@ +architecture: + name: pet + training: + batch_size: 8 + num_epochs: 25 + learning_rate: 1e-4 + warmup_fraction: 0.01 + finetune: + method: full + read_from: pet-mad-v1.1.0.ckpt + +training_set: + systems: + read_from: ../0-beginner/ethanol_reduced_100.xyz + reader: ase + length_unit: angstrom + targets: + energy/ft: + quantity: energy + read_from: ../0-beginner/ethanol_reduced_100.xyz + reader: ase + key: energy + unit: eV + forces: + read_from: ../0-beginner/ethanol_reduced_100.xyz + reader: ase + key: forces + + +validation_set: 0.1 +test_set: 0.1 + From 254ad7acef8ba0542938dc324a644de2cef15631 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Thu, 20 Nov 2025 13:43:36 +0100 Subject: [PATCH 08/29] move fine tuning example from getting started --- docs/src/getting-started/index.rst | 1 - 1 file changed, 1 deletion(-) diff --git a/docs/src/getting-started/index.rst b/docs/src/getting-started/index.rst index 1baee9deeb..af6d2f4224 100644 --- a/docs/src/getting-started/index.rst +++ b/docs/src/getting-started/index.rst @@ -10,5 +10,4 @@ This sections describes how to install the package, and its most basic commands. train_yaml_config override checkpoints - finetuning-example units From cf43f7e75f493a03b3876c1514c449fe1e033cb2 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Thu, 20 Nov 2025 13:45:32 +0100 Subject: [PATCH 09/29] rm fine-tuning folder --- examples/fine-tuning/02-fine-tuning.py | 170 - examples/fine-tuning/correct_composition.py | 102 - examples/fine-tuning/finetuning-example.rst | 122 - examples/fine-tuning/ft-eval.xyz | 503 -- examples/fine-tuning/ft-output.xyz | 5763 ----------------- examples/fine-tuning/options-eval.yaml | 7 - examples/fine-tuning/output-ft.xyz | 1100 ---- examples/fine-tuning/output-petmad.xyz | 1100 ---- examples/fine-tuning/output.xyz | 1100 ---- .../pbesol_Au_alloys_MAD_compatible.xyz | 5763 ----------------- .../pbesol_Au_alloys_MAD_compatible_100.xyz | 476 -- .../pbesol_alloys_MAD_compatible_reduced.xyz | 1 - examples/fine-tuning/pet-mad-eval.xyz | 503 -- examples/fine-tuning/petmad-eval.xyz | 503 -- examples/fine-tuning/petmad-output.xyz | 5763 ----------------- examples/fine-tuning/test.ipynb | 7 - examples/fine-tuning/test2.ipynb | 254 - 17 files changed, 23237 deletions(-) delete mode 100644 examples/fine-tuning/02-fine-tuning.py delete mode 100644 examples/fine-tuning/correct_composition.py delete mode 100644 examples/fine-tuning/finetuning-example.rst delete mode 100644 examples/fine-tuning/ft-eval.xyz delete mode 100644 examples/fine-tuning/ft-output.xyz delete mode 100644 examples/fine-tuning/options-eval.yaml delete mode 100644 examples/fine-tuning/output-ft.xyz delete mode 100644 examples/fine-tuning/output-petmad.xyz delete mode 100644 examples/fine-tuning/output.xyz delete mode 100644 examples/fine-tuning/pbesol_Au_alloys_MAD_compatible.xyz delete mode 100644 examples/fine-tuning/pbesol_Au_alloys_MAD_compatible_100.xyz delete mode 120000 examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz delete mode 100644 examples/fine-tuning/pet-mad-eval.xyz delete mode 100644 examples/fine-tuning/petmad-eval.xyz delete mode 100644 examples/fine-tuning/petmad-output.xyz delete mode 100644 examples/fine-tuning/test.ipynb delete mode 100644 examples/fine-tuning/test2.ipynb diff --git a/examples/fine-tuning/02-fine-tuning.py b/examples/fine-tuning/02-fine-tuning.py deleted file mode 100644 index f31a484d24..0000000000 --- a/examples/fine-tuning/02-fine-tuning.py +++ /dev/null @@ -1,170 +0,0 @@ -r""" -.. _fine-tuning: - -Fine-tune a pre-trained model -============================= - -.. warning:: - - This section of the documentation is only relevant for PET model so far. - -This section describes the process of fine-tuning a pre-trained model to -adapt it to new tasks or datasets. Fine-tuning is a common technique used -in machine learning, where a model is trained on a large dataset and then -fine-tuned on a smaller dataset to improve its performance on specific tasks. -So far the fine-tuning capabilities are only available for PET model. - -There is a complete example in :ref:`Fine-tune example `. - -.. note:: - - Please note that the fine-tuning recommendations in this section are not universal - and require testing on your specific dataset to achieve the best results. You might - need to experiment with different fine-tuning strategies depending on your needs. - - -Basic Fine-tuning ------------------ - -The basic way to fine-tune a model is to use the ``mtt train`` command with the -available pre-trained model defined in an ``options.yaml`` file. In this case, all the -weights of the model will be adapted to the new dataset. In contrast to to the -training continuation, the optimizer and scheduler state will be reset. You can still -adjust the training hyperparameters in the ``options.yaml`` file, but the model -architecture will be taken from the checkpoint. - -To set the path to the pre-trained model checkpoint, you need to specify the -``read_from`` parameter in the ``options.yaml`` file: - -.. code-block:: yaml - - architecture: - training: - finetune: - method: "full" # This stands for the full fine-tuning - read_from: path/to/checkpoint.ckpt - -We recommend to use a lower learning rate than the one used for the original training, -as this will help stabilizing the training process. I.e. if the default learning rate is -``1e-4``, you can set it to ``1e-5`` or even lower, using the following in the -``options.yaml`` file: - -.. code-block:: yaml - - architecture: - training: - learning_rate: 1e-5 - -Please note, that in the case of the basic fine-tuning, the composition model weights -will be taken from the checkpoint and not adapted to the new dataset. - -The basic fine-tuning strategy is a good choice in the case when the level of theory -which is used for the original training is the same, or at least similar to the one used -for the new dataset. However, since this is not always the case, we also provide more -advanced fine-tuning strategies described below. - - -Fine-tuning model Heads ------------------------ - -Adapting all the model weights to a new dataset is not always the best approach. If the -new dataset consist of the same or similar data computed with a slightly different level -of theory compared to the pre-trained models' dataset, you might want to keep the -learned representations of the crystal structures and only adapt the readout layers -(i.e. the model heads) to the new dataset. - -In this case, the ``mtt train`` command needs to be accompanied by the specific training -options in the ``options.yaml`` file. The following options need to be set: - -.. code-block:: yaml - - architecture: - training: - finetune: - method: "heads" - read_from: path/to/checkpoint.ckpt - config: - head_modules: ['node_heads', 'edge_heads'] - last_layer_modules: ['node_last_layers', 'edge_last_layers'] - - -The ``method`` parameter specifies the fine-tuning method to be used and the -``read_from`` parameter specifies the path to the pre-trained model checkpoint. The -``head_modules`` and ``last_layer_modules`` parameters specify the modules to be -fine-tuned. Here, the ``node_*`` and ``edge_*`` modules represent different parts of the -model readout layers related to the atom-based and bond-based features. The -``*_last_layer`` modules are the last layers of the corresponding heads, implemented as -multi-layer perceptron (MLPs). You can select different combinations of the node and -edge heads and last layers to be fine-tuned. - -We recommend to first start the fine-tuning including all the modules listed above and -experiment with their different combinations if needed. You might also consider using a -lower learning rate, e.g. ``1e-5`` or even lower, to stabilize the training process. - - -LoRA Fine-tuning ----------------- - -If the conceptually new type of structures is introduced in the new dataset, tuning only -the model heads might not be sufficient. In this case, you might need to adapt the -internal representations of the crystal structures. This can be done using the LoRA -technique. However, in this case the model heads will be not adapted to the new dataset, -so conceptually the level of theory should be consistent with the one used for the -pre-trained model. - -What is LoRA? -^^^^^^^^^^^^^ - -LoRA (Low-Rank Adaptation) stands for a Parameter-Efficient Fine-Tuning (PEFT) -technique used to adapt pre-trained models to new tasks by introducing low-rank -matrices into the model's architecture. - -Given a pre-trained model with the weights matrix :math:`W_0`, LoRA introduces -low-rank matrices :math:`A` and :math:`B` of a rank :math:`r` such that the -new weights matrix :math:`W` is computed as: - -.. math:: - - W = W_0 + \frac{\alpha}{r} A B - -where :math:`\alpha` is a regularization factor that controls the influence -of the low-rank matrices on the model's weights. By adjusting the rank :math:`r` -and the regularization factor :math:`\alpha`, you can fine-tune the model -to achieve better performance on specific tasks. - -To use LoRA for fine-tuning, you need to provide the pre-trained model checkpoint with -the ``mtt train`` command and specify the LoRA parameters in the ``options.yaml`` file: - -.. code-block:: yaml - - architecture: - training: - finetune: - method: "lora" - read_from: path/to/pre-trained-model.ckpt - config: - alpha: 0.1 - rank: 4 - -These parameters control the rank of the low-rank matrices introduced by LoRA -(``rank``), and the regularization factor for the low-rank matrices (``alpha``). -By selecting the LoRA rank and the regularization factor, you can control the -amount of adaptation to the new dataset. Using lower values of the rank and -the regularization factor will lead to a more conservative adaptation, which can help -balancing the performance of the model on the original and new datasets. - -We recommend to start with the LoRA parameters listed above and experiment with -different values if needed. You might also consider using a lower learning rate, -e.g. ``1e-5`` or even lower, to stabilize the training process. - - -Fine-tuning on a new level of theory ------------------------------------- - -If the new dataset is computed with a totally different level of theory compared to the -pre-trained model, which includes, for instance, the different composition energies, or -you want to fine-tune the model on a completely new target, you might need to consider -the transfer learning approach and introduce a new target in the ``options.yaml`` file. -More details about this approach can be found in the :ref:`Transfer Learning -` section of the documentation. -""" diff --git a/examples/fine-tuning/correct_composition.py b/examples/fine-tuning/correct_composition.py deleted file mode 100644 index 525da4f9fc..0000000000 --- a/examples/fine-tuning/correct_composition.py +++ /dev/null @@ -1,102 +0,0 @@ -#!/usr/bin/env python - -from metatrain.pet import PET -import ase.io -import numpy as np - -from pet.data_preparation import get_self_contributions, get_compositional_features -import os - - -def get_self_energies( - structures: list[ase.Atoms], all_species: list[int], self_contributions: np.array -) -> np.array: - """Get self (composition) energies of structures.""" - - compositional_features = get_compositional_features(structures, all_species) - self_contributions_energies = [] - for i in range(len(structures)): - self_contributions_energies.append( - np.dot(compositional_features[i], self_contributions) - ) - return np.array(self_contributions_energies) - - -def correct_dataset_self_energy( - dataset_path: str, - pet_checkpoint_file: str, - energy_key: str = "energy", - forces_key: str = "forces", -) -> None: - """Correct the self energy of a dataset using a trained PET model. - - The corrected energies are computed as: - - E_corected = E_dataset + E_comp,dataset - E_comp,model - - The corrected energies are written to a new file with the suffix "_corrected" - """ - - # Load dataset and model - frames = ase.io.read(dataset_path, ":") - model = PET.load_checkpoint(pet_checkpoint_file) - - # Get all atomic types in dataset - dataset_atomic_types = sorted( - np.unique([atoms.get_atomic_numbers() for atoms in frames]) - ) - - # Compute self (composition) weights - dataset_self_contributions = get_self_contributions( - energy_key=energy_key, - train_structures=frames, - all_species=dataset_atomic_types, - ) - - # Compute self (composition) energies - self_energies_dataset = get_self_energies( - structures=frames, - all_species=dataset_atomic_types, - self_contributions=dataset_self_contributions, - ) - self_energies_model = get_self_energies( - structures=frames, - all_species=model.atomic_types, - self_contributions=model.pet.self_contributions, - ) - - # Correct energies - frames_correced = [] - for i_frame, atoms in enumerate(frames): - atoms_corrected = atoms.copy() - atoms_corrected.info[energy_key] = ( - atoms.info[energy_key] - - self_energies_dataset[i_frame] - + self_energies_model[i_frame] - ) - - frames_correced.append(atoms_corrected) - - # Write corrected dataset - base, ext = os.path.splitext(dataset_path) - ase.io.write(f"{base}_corrected{ext}", frames_correced) - - -if __name__ == "__main__": - - dataset_path = "../../../../pbesol_alloys_MAD_compatible.xyz" - pet_checkpoint_file = "pet-mad-v1.1.0.ckpt" - energy_key = "REF_energy" - forces_key = "REF_forces" - - correct_dataset_self_energy( - dataset_path=dataset_path, - pet_checkpoint_file=pet_checkpoint_file, - energy_key=energy_key, - forces_key=forces_key, - ) - - - - - diff --git a/examples/fine-tuning/finetuning-example.rst b/examples/fine-tuning/finetuning-example.rst deleted file mode 100644 index 8ea181cd2a..0000000000 --- a/examples/fine-tuning/finetuning-example.rst +++ /dev/null @@ -1,122 +0,0 @@ -.. _label_fine_tuning_concept: - -Finetuning example -================== - -.. warning:: - - Finetuning is currently only available for the PET architecture. - - -This is a simple example for fine-tuning PET-MAD (or a general PET model), that -can be used as a template for general fine-tuning with metatrain. -Fine-tuning a pretrained model allows you to obtain a model better suited for -your specific system. You need to provide a dataset of structures that have -been evaluated at a higher reference level of theory, usually DFT. Fine-tuning -a universal model such as PET-MAD allows for reasonable model performance even if little training -data is available. -It requires using a pre-trained model checkpoint with the ``mtt train`` command and setting the -new targets corresponding to the new level of theory in the ``options.yaml`` file. - - -In order to obtain a pretrained model, you can use a PET-MAD checkpoint from huggingface - -.. code-block:: bash - - wget https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt - -Next, we set up the ``options.yaml`` file. We can specify the fine-tuning method -in the ``finetune`` block in the ``training`` options of the ``architecture``. -Here, the basic ``full`` option is chosen, which finetunes all weights of the model. -All available fine-tuning methods are found in the advanced concepts -:ref:`Fine-tuning `. This section discusses implementation details, -options and recommended use cases. Other fine-tuning options can be simply substituted in this script, -by changing the ``finetune`` block. - -Furthermore, you need to specify the checkpoint, that you want to fine-tune in -the ``read_from`` option. - -A simple ``options.yaml`` file for this task could look like this: - -Training on a new level of theory is a common use case for transfer learning. Let's - -.. code-block:: yaml - - architecture: - name: pet - training: - num_epochs: 1000 - learning_rate: 1e-5 - finetune: - method: full - read_from: path/to/checkpoint.ckpt - training_set: - systems: - read_from: dataset.xyz - reader: ase - length_unit: angstrom - targets: - energy: - quantity: energy - read_from: dataset.xyz - reader: ase - key: energy - unit: eV - forces: - read_from: dataset.xyz - reader: ase - key: forces - stress: - read_from: dataset.xyz - reader: ase - key: stress - - test_set: 0.1 - validation_set: 0.1 - -In this example, we specified generic but reasonable ``num_epochs`` and ``learning_rate`` -parameters. The ``learning_rate`` is chosen to be relatively low to stabilise -training. - -.. warning:: - - Note that in ``targets`` we use the PET-MAD ``energy`` head. This means, that there won't be a new head - for the new reference energies provided in your dataset. This can lead to bad performance, if the reference - energies differ from the ones used in pretraining (different levels of theory, or different electronic structure - software used). In future it is recommended to create a new ``energy`` target for the new level of theory. - Find more about this in :ref:`Transfer-Learning ` - - - -We assumed that the pre-trained model is trained on the dataset ``dataset.xyz`` in which -energies are written in the ``energy`` key of the ``info`` dictionary of the -energies. Additionally, forces and stresses should be provided with corresponding keys -which you can specify in the ``options.yaml`` file under ``targets``. -Further information on specifying targets can be found in the :ref:`data section of the Training YAML Reference -`. - -.. note:: - - It is important that the ``length_unit`` is set to ``angstrom`` and the ``energy`` ``unit`` is ``eV`` in order - to match the units PET-MAD was trained on. If your dataset has different energy units, it is - necessary to convert it to ``eV`` before fine-tuning. - - -After setting up your ``options.yaml`` file, finetuning can then simply be run -via ``mtt train options.yaml``. - - -For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. -Using ``mtt eval`` we can simply do this for both models: -.. code-block:: bash - mtt eval model.pt options-eval.yaml -o output-ft.xyz - mtt eval pet-mad-v1.1.0.pt options-eval.yaml -o output-petmad.xyz - -Remark: One can also evaluate models directly in python by loading them as MetatomicCalculators and evaluating -them with ASE. - -Now, we can use parity plots to assess that finetuning leaves us with a more accurate model. -.. code-block:: python - -Further fine-tuning examples can be found in the -`AtomisticCookbook `_ diff --git a/examples/fine-tuning/ft-eval.xyz b/examples/fine-tuning/ft-eval.xyz deleted file mode 100644 index 791603e7a9..0000000000 --- a/examples/fine-tuning/ft-eval.xyz +++ /dev/null @@ -1,503 +0,0 @@ -3 -Lattice="3.319520950317383 -0.0 0.0 -0.0 3.319520950317383 0.0 -1.6597604751586914 -1.6597604751586914 5.175168991088867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.43730354309082 pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 0.00034689 0.00363674 -0.00215385 -Ni 0.00000000 0.00000000 2.83045268 0.00011448 -0.00024311 -0.00555441 -Ni 1.65976048 1.65976048 2.34471631 -0.00046133 -0.00339367 0.00770830 -3 -Lattice="1.6763279438018799 -1.6763279438018799 1.6763279438018799 3.0653350353240967 3.0653350353240967 0.0 -3.0653350353240967 0.0 3.0653350353240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.737916946411133 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 0.00097327 -0.00182453 -0.00227459 -V -0.00640725 0.00640725 3.05892777 -0.00166300 -0.00309424 0.00578358 -V 1.68273520 1.38259983 1.68273520 0.00068976 0.00491878 -0.00350903 -3 -Lattice="2.3467421531677246 -2.3467421531677246 2.3467421531677246 2.943209648132324 2.943209648132324 -0.0 -2.943209648132324 -0.0 2.943209648132324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.97365951538086 pbc="T T T" -Sm 1.76331818 1.17989302 1.76331818 0.00057652 0.00502709 0.00048901 -Os 1.95562232 0.98758882 4.89883184 0.01146226 0.00628256 -0.00089936 -Os 0.97454631 -0.97454494 3.91775608 -0.01203877 -0.01130965 0.00041034 -3 -Lattice="2.615643262863159 0.0 0.0 0.0 2.615643262863159 0.0 -1.3078216314315796 -1.3078216314315796 8.185998916625977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.028621673583984 pbc="T T T" -Nd 0.00000000 0.00000000 0.00851967 0.00213648 -0.00268784 0.01139930 -Nd 0.00000000 0.00000000 5.44881248 -0.00107893 0.00049542 -0.01295745 -Nb 1.30782163 1.30782163 2.72866607 -0.00105755 0.00219244 0.00155817 -3 -Lattice="-1.3624414205551147 1.3624414205551147 -1.926816701889038 1.3624409437179565 -1.3624409437179565 -1.9268172979354858 -4.678328037261963 -4.678328514099121 1.9268170595169067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.337902069091797 pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 0.00726012 0.00821079 0.00184770 -Os -2.94064498 -2.94064498 0.00000000 -0.43792212 -0.43348673 -0.00625105 -Os -1.73768353 -1.73768306 -1.92681706 0.43066201 0.42527598 0.00440335 -3 -Lattice="3.761378526687622 0.0 0.0 0.0 3.761378526687622 -0.0 -1.880689263343811 -1.880689263343811 4.919428825378418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.951986312866211 pbc="T T T" -Er 0.00000000 0.00000000 0.12345934 -0.00053106 -0.00449907 -0.00197886 -Er 0.00000000 0.00000000 3.15616059 -0.00636096 0.00704148 -0.00316790 -Al 1.88068926 1.88068926 1.63980997 0.00689202 -0.00254242 0.00514677 -3 -Lattice="2.9061434268951416 0.0 -0.0 0.0 2.9061434268951416 0.0 -1.4530717134475708 -1.4530717134475708 5.716741561889648" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.894275665283203 pbc="T T T" -Tc 0.00000000 0.00000000 3.57362080 -0.00281922 0.00181609 0.42645249 -Tc 1.45307171 1.45307171 2.14312077 0.00413067 0.00066572 -0.43214282 -Hg 0.00000000 0.00000000 0.00000000 -0.00131142 -0.00248180 0.00569027 -3 -Lattice="3.4914979934692383 -0.0 0.0 -0.0 3.4914979934692383 0.0 -1.7457489967346191 -1.7457489967346191 11.585183143615723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.2262589931488037 pbc="T T T" -Ti 1.74574900 1.74574900 3.86172724 -0.00000000 -0.00000000 -0.00000000 -Xe 1.74574900 1.74574900 11.48392296 -0.00018109 -0.00145193 -0.02514510 -Xe 0.00000000 0.00000000 7.82471466 0.00018108 0.00145194 0.02514510 -3 -Lattice="3.211198568344116 0.0 0.0 -0.0 3.211198568344116 0.0 -1.605599284172058 -1.605599284172058 4.179919242858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62247657775879 pbc="T T T" -Ga 0.00000000 0.00000000 2.81231427 0.00188556 0.00417671 0.00361387 -Ga 1.60559928 1.60559928 1.36760509 -0.00045185 -0.00126518 -0.00908791 -Re 0.00000000 0.00000000 0.00000000 -0.00143369 -0.00291149 0.00547404 -3 -Lattice="1.36557137966156 -1.36557137966156 1.36557137966156 3.0807220935821533 3.0807220935821533 0.0 -3.0807220935821533 -0.0 3.0807220935821533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.695655822753906 pbc="T T T" -Li -0.34412110 0.34412110 2.73660088 0.00364034 -0.00074576 0.00053424 -Li 1.70969307 1.37102890 1.70969307 -0.00486790 0.00280568 0.00010290 -Ru 0.00000032 -0.00000032 0.00000032 0.00122757 -0.00205991 -0.00063712 -3 -Lattice="3.1958072185516357 -0.0 0.0 -0.0 3.1958072185516357 0.0 -1.5979036092758179 -1.5979036092758179 6.452485084533691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.154726028442383 pbc="T T T" -La 0.00000000 0.00000000 0.68816441 0.00283255 -0.00035295 0.02954042 -La 0.00000000 0.00000000 3.61349249 -0.00031525 0.00032459 -0.02811021 -N 1.59790361 1.59790361 2.15082836 -0.00251730 0.00002836 -0.00143029 -2 -Lattice="-2.094250440597534 2.094250440597534 -1.6390308141708374 2.094250440597534 -2.094250440597534 -1.6390308141708374 -3.895812511444092 -3.895812511444092 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.3685736656188965 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 -0.00065456 0.00345929 0.00186744 -Xe -1.94790626 -1.94790626 -1.63903081 0.00065456 -0.00345929 -0.00186741 -2 -Lattice="3.8298025131225586 0.0 0.0 0.0 3.8298025131225586 0.0 0.0 0.0 3.8298025131225586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.92358112335205 pbc="T T T" -Gd 1.91490126 1.91490126 1.91490126 0.00070798 0.00275797 0.00026434 -Bi 0.00000000 0.00000000 0.00000000 -0.00070798 -0.00275797 -0.00026434 -2 -Lattice="3.1887214183807373 -0.0 -0.0 0.0 3.1887214183807373 0.0 0.0 0.0 3.1887214183807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.520526885986328 pbc="T T T" -Sc 1.59436071 1.59436071 1.59436071 0.00200230 0.00087062 0.00000913 -Ir 0.00000000 0.00000000 0.00000000 -0.00200233 -0.00087063 -0.00000911 -3 -Lattice="3.5827956199645996 -0.0 -0.0 -0.0 3.5827956199645996 -0.0 -1.7913978099822998 -1.7913978099822998 11.410103797912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.4802680015563965 pbc="T T T" -Ca 3.58279562 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -He 0.00000000 0.00000000 6.51818323 0.00045256 -0.00026457 0.01162810 -He 1.79139781 1.79139781 4.89192104 -0.00045256 0.00026457 -0.01162810 -2 -Lattice="-2.0449814796447754 2.0449814796447754 -2.8920793533325195 2.0449821949005127 -2.0449821949005127 -2.892078399658203 -3.3924431800842285 -3.3924431800842285 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.300023317337036 pbc="T T T" -Rb 0.00000000 0.00000000 0.00000000 -0.00062061 -0.00112827 0.00401689 -Tl -1.69622135 -1.69622195 -2.89207888 0.00062061 0.00112827 -0.00401688 -3 -Lattice="1.5118452310562134 -1.5118452310562134 1.5118452310562134 2.938154458999634 2.938154458999634 0.0 -2.938154458999634 0.0 2.938154458999634" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.0214900970459 pbc="T T T" -Cu 1.48333347 1.45482075 1.48333323 0.00035307 0.00304302 0.00181287 -Rh 0.10055076 2.83760357 3.03870511 -0.00327085 -0.00709295 -0.00849350 -Rh -0.07203829 0.07203803 2.86611605 0.00291777 0.00404994 0.00668063 -3 -Lattice="-1.7052899599075317 1.7052899599075317 -1.7040033340454102 1.7052899599075317 -1.7052899599075317 -1.7040033340454102 -4.672766208648682 -4.672766208648682 1.7040033340454102" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.910921096801758 pbc="T T T" -Sb 0.00000000 0.00000000 -3.40800595 0.00150177 0.00367916 0.00198131 -W -3.01101923 -3.01101923 0.00000089 -0.22662154 -0.21084186 0.00854805 -W -1.66174710 -1.66174710 -1.70400250 0.22511975 0.20716269 -0.01052937 -3 -Lattice="3.3517515659332275 0.0 -0.0 0.0 3.3517515659332275 -0.0 -1.6758757829666138 -1.6758757829666138 7.028389930725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.140992164611816 pbc="T T T" -Ni 1.67587578 1.67587578 2.34279656 0.00161581 0.00052044 0.00519602 -I 0.00000000 0.00000000 0.67538095 0.00626730 -0.00166611 -0.30986893 -I 0.00000000 0.00000000 4.01021242 -0.00788304 0.00114572 0.30467293 -3 -Lattice="1.8006020784378052 -1.8006020784378052 1.8006020784378052 2.34724497795105 2.34724497795105 -0.0 -2.34724497795105 0.0 2.34724497795105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.727479934692383 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 0.01039588 -0.01407047 -0.01691073 -O 0.67670715 -0.67670715 3.02395225 0.00831318 0.01041097 -0.00036331 -O 1.12389493 1.22335017 1.12389493 -0.01870910 0.00365954 0.01727399 -3 -Lattice="-1.6204107999801636 1.6204107999801636 -1.3408786058425903 1.6204107999801636 -1.6204107999801636 -1.3408786058425903 -4.775290489196777 -4.775290489196777 1.3408786058425903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.77715301513672 pbc="T T T" -Li -3.15488005 -6.39570093 0.00000000 -0.00352461 -0.00085769 0.00238937 -Ir -3.20120883 -3.20120835 0.00000000 0.06372532 0.05557968 -0.00091164 -Ir -1.57408226 -1.57408178 -1.34087861 -0.06020069 -0.05472197 -0.00147767 -3 -Lattice="3.231633424758911 -0.0 -0.0 -0.0 3.231633424758911 -0.0 -1.6158167123794556 -1.6158167123794556 6.766179084777832" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.273082733154297 pbc="T T T" -Ce 0.00000000 0.00000000 4.53303337 -0.00003827 0.00190464 -0.01142031 -Ce 1.61581671 1.61581671 2.23314571 -0.00461790 0.00188592 0.00191971 -Pr 0.00000000 0.00000000 0.00000000 0.00465617 -0.00379056 0.00950059 -3 -Lattice="2.4588935375213623 -2.4588935375213623 2.4588935375213623 1.9361118078231812 1.9361118078231812 -0.0 -1.9361118078231812 -0.0 1.9361118078231812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.526681900024414 pbc="T T T" -Zn 1.93611264 1.93611264 0.00000000 -0.00273672 -0.00567486 0.00209607 -H 1.24440885 -1.24440718 3.18051982 -0.00139467 0.00277856 0.00033848 -H 1.21448624 0.72162718 1.21448541 0.00413141 0.00289632 -0.00243453 -3 -Lattice="1.831897497177124 -1.831897497177124 1.831897497177124 4.696647644042969 4.696647644042969 0.0 -4.696647644042969 0.0 4.696647644042969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.6829261779785156 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 -0.00298021 -0.00196893 -0.00454255 -Kr 0.18029770 -0.18029770 4.87694550 0.00121918 -0.00350653 0.00323165 -Kr 1.65159976 3.04504800 1.65159976 0.00176106 0.00547545 0.00131089 -3 -Lattice="1.779396653175354 -1.779396653175354 1.779396653175354 4.457633972167969 4.457633972167969 0.0 -4.457633972167969 -0.0 4.457633972167969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.45062828063964844 pbc="T T T" -Ar -1.48587751 1.48587751 2.97175622 -0.00061233 -0.00248724 -0.00061305 -Ar 1.48587763 2.97175622 1.48587739 0.00380288 0.00304320 -0.00071497 -Cd 0.00000011 -0.00000011 -0.00000022 -0.00319055 -0.00055596 0.00132804 -3 -Lattice="3.5499796867370605 -0.0 0.0 -0.0 3.5499796867370605 0.0 -1.7749898433685303 -1.7749898433685303 6.062854766845703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.15959644317627 pbc="T T T" -Sn 0.00000000 0.00000000 0.00000000 0.00278294 0.00217486 -0.00869008 -Cl 0.00000000 0.00000000 4.46172476 0.00421986 -0.00006758 -0.03383972 -Cl 1.77498984 1.77498984 1.60112989 -0.00700278 -0.00210727 0.04252984 -3 -Lattice="3.544924020767212 -0.0 0.0 0.0 3.544924020767212 0.0 -1.772462010383606 -1.772462010383606 9.5029296875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.130791664123535 pbc="T T T" -Sn 0.00000000 0.00000000 5.71283197 -0.00393164 0.00289971 -0.75251424 -Sn 1.77246201 1.77246201 3.79009795 0.00393164 -0.00289971 0.75251424 -Xe 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-1.5163036584854126 1.5163036584854126 -2.144376516342163 1.5163031816482544 -1.5163031816482544 -2.1443772315979004 -2.1443769931793213 -2.1443769931793213 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.679278373718262 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 -0.00482704 0.00282743 -0.00089259 -Rh -1.07218874 -1.07218826 -2.14437675 0.00482703 -0.00282744 0.00089263 -3 -Lattice="-1.541791319847107 1.541791319847107 -2.1804919242858887 1.5417908430099487 -1.5417908430099487 -2.180492639541626 -2.9804394245147705 -2.9804399013519287 2.180492401123047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.042661666870117 pbc="T T T" -Hf -1.98695898 -1.98695898 0.00000000 0.00098289 -0.00282365 -0.00143196 -Co -0.97011364 -0.97011316 -2.18049240 -0.00200904 -0.00184765 -0.00096628 -Co -0.02336485 -0.02336485 0.00000000 0.00102617 0.00467134 0.00239822 -3 -Lattice="2.4522387981414795 -0.0 0.0 -0.0 2.4522387981414795 0.0 -1.2261193990707397 -1.2261193990707397 5.001511573791504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.17909049987793 pbc="T T T" -V 0.00000000 0.00000000 0.00000000 -0.00662391 -0.01601802 -0.00476738 -O 0.00000000 0.00000000 3.91500711 0.00217864 0.01007988 0.22004521 -O 1.22611940 1.22611940 1.08650458 0.00444511 0.00593844 -0.21527767 -3 -Lattice="-1.0523167848587036 1.0523167848587036 -1.4892747402191162 1.0523167848587036 -1.0523167848587036 -1.4892747402191162 -7.2107672691345215 -7.2107672691345215 1.4892747402191162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4439938068389893 pbc="T T T" -F -2.44751000 -2.44751000 -1.48927498 -0.08042119 -0.08101889 -0.00018357 -F -7.16684675 -7.16684675 -1.48927498 0.08349887 0.08245871 0.00006514 -Ne -4.80717850 -4.80717850 -0.00000021 -0.00307769 -0.00143978 0.00011843 -2 -Lattice="3.502943515777588 0.0 -0.0 0.0 3.502943515777588 -0.0 0.0 -0.0 3.502943515777588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.242667198181152 pbc="T T T" -Se 1.75147176 1.75147176 1.75147176 0.00028832 -0.00122968 -0.00265345 -Br 0.00000000 0.00000000 0.00000000 -0.00028834 0.00122968 0.00265345 -2 -Lattice="-1.6472975015640259 1.6472975015640259 -2.32962965965271 1.6472969055175781 -1.6472969055175781 -2.3296303749084473 -2.3296306133270264 -2.3296306133270264 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.583892822265625 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 0.00184446 0.00072235 -0.00233944 -Pb -1.16481555 -1.16481507 -2.32963014 -0.00184442 -0.00072235 0.00233942 -3 -Lattice="-1.2893285751342773 1.2893285751342773 -1.8234102725982666 1.2893280982971191 -1.2893280982971191 -1.8234108686447144 -7.7400383949279785 -7.740038871765137 1.8234105110168457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.276510238647461 pbc="T T T" -As -5.16002607 -5.16002607 0.00000000 -0.00518873 -0.00531011 0.00223988 -Ne -2.31597376 -2.31597328 -1.82341051 -0.00049607 0.00150769 0.00067188 -Ne -0.26403975 -0.26403975 0.00000000 0.00568481 0.00380241 -0.00291177 -3 -Lattice="-1.6919066905975342 1.6919066905975342 -2.3899364471435547 1.6919060945510864 -1.6919060945510864 -2.389937162399292 -5.13467264175415 -5.134673595428467 2.389936923980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.354011535644531 pbc="T T T" -Mg -3.44276810 -6.82658100 -0.00000037 -0.00119298 0.00333458 -0.00041009 -Bi -3.65093756 -3.65093756 0.00000000 0.02067368 0.01203221 0.00107228 -Bi -1.48373866 -1.48373818 -2.38993692 -0.01948071 -0.01536679 -0.00066220 -3 -Lattice="-1.6918838024139404 1.6918838024139404 -2.3926753997802734 1.6918833255767822 -1.6918833255767822 -2.3926761150360107 -5.0172343254089355 -5.017234802246094 2.3926758766174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92108917236328 pbc="T T T" -Nb 1.69188333 -1.69188333 -2.39267540 0.00139114 -0.00035448 0.00009521 -Te -3.88299084 -3.88299084 0.00000068 0.90423453 0.90639210 -0.00091684 -Te -1.13424385 -1.13424337 -2.39267516 -0.90562564 -0.90603763 0.00082162 -3 -Lattice="2.994807243347168 -0.0 0.0 -0.0 2.994807243347168 0.0 -1.497403621673584 -1.497403621673584 4.545950412750244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.27555274963379 pbc="T T T" -V 1.49740362 1.49740362 1.51531649 0.00002542 -0.00004691 -0.00504392 -Tc 0.00000000 0.00000000 0.06118242 0.00546904 0.00403131 0.00057733 -Tc 0.00000000 0.00000000 2.96945047 -0.00549444 -0.00398441 0.00446655 -3 -Lattice="4.664098739624023 -0.0 -0.0 -0.0 4.664098739624023 -0.0 -2.3320493698120117 -2.3320493698120117 5.072357177734375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.259411811828613 pbc="T T T" -K 0.00000000 0.00000000 3.53053212 -0.00091404 -0.00102859 -0.04224481 -K 2.33204937 2.33204937 1.54182518 0.00099974 -0.00378534 0.03951850 -Te 0.00000000 0.00000000 0.00000000 -0.00008570 0.00481393 0.00272628 -3 -Lattice="3.832948923110962 0.0 0.0 -0.0 3.832948923110962 0.0 -1.916474461555481 -1.916474461555481 6.864635944366455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.99560260772705 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 -0.00087033 0.00214899 -0.00017477 -I 0.00000000 0.00000000 5.04812002 0.00279095 -0.00074066 0.00625657 -I 1.91647446 1.91647446 1.81651592 -0.00192064 -0.00140831 -0.00608182 -3 -Lattice="3.2456064224243164 -0.0 -0.0 -0.0 3.2456064224243164 -0.0 -1.6228032112121582 -1.6228032112121582 5.833318710327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.250526428222656 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 0.00182079 0.00000734 0.00634738 -V 0.00000000 0.00000000 3.34327698 -0.01346619 -0.00089021 -0.00193932 -V 1.62280321 1.62280321 2.49004149 0.01164538 0.00088283 -0.00440807 -3 -Lattice="2.698544979095459 -2.698544979095459 2.698544979095459 2.872373104095459 2.872373104095459 0.0 -2.872373104095459 -0.0 2.872373104095459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.39602279663086 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00115814 0.00368717 0.00003768 -Tc 0.29670736 -0.29670736 3.16908050 0.01169591 -0.00962998 -0.00151540 -Tc 2.40183759 0.47053567 2.40183759 -0.01285404 0.00594282 0.00147773 -3 -Lattice="3.9756240844726562 -0.0 -0.0 -0.0 3.9756240844726562 -0.0 -1.9878120422363281 -1.9878120422363281 4.913969039916992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.60403823852539 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 0.00128436 0.00328229 0.00773320 -Sb 0.00000000 0.00000000 3.39982867 0.00512004 -0.00245193 0.00164019 -Sb 1.98781204 1.98781204 1.51414049 -0.00640440 -0.00083034 -0.00937340 -3 -Lattice="1.824049472808838 -1.824049472808838 1.824049472808838 3.2168986797332764 3.2168986797332764 -0.0 -3.2168986797332764 -0.0 3.2168986797332764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.350828170776367 pbc="T T T" -Sc 0.22184891 -0.22184891 3.43874884 0.00812295 -0.00416559 0.00804391 -Sc 1.60219967 1.61469901 1.60220098 -0.01204656 0.00564695 -0.00950066 -Pd -0.00000043 0.00000043 0.00000086 0.00392358 -0.00148135 0.00145675 -3 -Lattice="3.4234249591827393 -0.0 0.0 0.0 3.4234249591827393 -0.0 -1.7117124795913696 -1.7117124795913696 5.037437915802002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.49439811706543 pbc="T T T" -Nd 0.00000000 0.00000000 -0.31341210 0.00046097 -0.00442302 0.00346066 -Nd 0.00000000 0.00000000 3.67170477 -0.00053081 0.00234106 -0.00205145 -Al 1.71171248 1.71171248 1.67914641 0.00006983 0.00208198 -0.00140922 -3 -Lattice="3.7550618648529053 0.0 0.0 0.0 3.7550618648529053 -0.0 -1.8775309324264526 -1.8775309324264526 4.336762428283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.167783737182617 pbc="T T T" -Ho 0.00000000 0.00000000 0.14304203 0.00247775 -0.00163898 -0.33371764 -Ho 0.00000000 0.00000000 2.74813342 0.00349835 -0.00174065 0.33439752 -Si 1.87753093 1.87753093 1.44558775 -0.00597611 0.00337964 -0.00067984 -3 -Lattice="3.0262091159820557 -0.0 -0.0 0.0 3.0262091159820557 0.0 -1.5131045579910278 -1.5131045579910278 5.362575054168701" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.297727584838867 pbc="T T T" -Ce 0.00000000 0.00000000 0.00000000 -0.00205608 -0.00738537 0.00794399 -Cu 0.00000000 0.00000000 3.27544045 0.00007591 0.00599047 -0.18292919 -Cu 1.51310456 1.51310456 2.08713484 0.00198018 0.00139491 0.17498517 -3 -Lattice="2.998012065887451 0.0 -0.0 -0.0 2.998012065887451 -0.0 -1.4990060329437256 -1.4990060329437256 4.317602634429932" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.870271682739258 pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 0.00089582 -0.00260916 -0.00286420 -Al 0.00000000 0.00000000 3.00534272 0.00008073 0.00380265 0.00213064 -Al 1.49900603 1.49900603 1.31225967 -0.00097654 -0.00119351 0.00073356 -3 -Lattice="3.288438558578491 -0.0 0.0 -0.0 3.288438558578491 0.0 -1.6442192792892456 -1.6442192792892456 9.656332969665527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.55564022064209 pbc="T T T" -Hf 1.64421928 1.64421928 8.95796680 -0.00009695 -0.00745409 0.00751418 -Hf 0.00000000 0.00000000 7.13592100 0.00009701 0.00745407 -0.00751418 -Xe 1.64421928 1.64421928 3.21877718 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.6341562271118164 0.0 0.0 0.0 3.6341562271118164 0.0 -1.8170781135559082 -1.8170781135559082 7.187903881072998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.3181936740875244 pbc="T T T" -Cl 1.81707811 1.81707811 5.99258709 -0.00618995 -0.00024738 0.00171075 -Cl 0.00000000 0.00000000 5.98725128 0.00184191 -0.00290001 0.00048352 -Ne 1.81707811 1.81707811 2.39596725 0.00434804 0.00314739 -0.00219427 -2 -Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.50705337524414 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 0.00136569 -0.00067033 0.00118930 -Au -1.41158009 -1.41158056 -1.98067141 -0.00136569 0.00067033 -0.00118929 -3 -Lattice="-1.5648798942565918 1.5648798942565918 -1.320430874824524 1.5648798942565918 -1.5648798942565918 -1.320430874824524 -9.73727035522461 -9.73727035522461 1.320430874824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.635602951049805 pbc="T T T" -He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ru -5.63100338 -5.63100338 0.00000000 0.01335001 0.00423822 0.00311645 -Ru -4.10626745 -4.10626745 -1.32043087 -0.01335007 -0.00423828 -0.00311645 -3 -Lattice="1.9846553802490234 -1.9846553802490234 1.9846553802490234 3.7738304138183594 3.7738304138183594 0.0 -3.7738304138183594 0.0 3.7738304138183594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.011504173278809 pbc="T T T" -Gd 1.91949606 1.85433578 1.91949606 0.00217811 -0.00029707 0.00170047 -Pb 1.82629752 -1.82629609 1.82629752 0.00316870 -0.00509400 -0.00029748 -Pb 0.22351953 -0.22351815 3.99734998 -0.00534682 0.00539107 -0.00140300 -3 -Lattice="1.7186259031295776 -1.7186259031295776 1.7186259031295776 3.496443748474121 3.496443748474121 0.0 -3.496443748474121 0.0 3.496443748474121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.015609741210938 pbc="T T T" -Hf 0.09785058 -0.09785058 0.09785058 0.00562889 -0.00212992 0.00127524 -Hf -0.11758081 0.11758081 3.37886310 -0.00512897 0.00004865 -0.00041215 -Cd 1.73835683 1.75808704 1.73835683 -0.00049992 0.00208128 -0.00086310 -3 -Lattice="2.3836023807525635 -0.0 -0.0 0.0 2.3836023807525635 0.0 -1.1918011903762817 -1.1918011903762817 12.338167190551758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.774536609649658 pbc="T T T" -Ne 0.00000000 0.00000000 7.69374990 0.00011064 -0.00021588 0.00215555 -Ne 1.19180107 1.19180107 4.64441681 -0.00011064 0.00021588 -0.00215556 -P 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.832535743713379 1.832535743713379 -1.6349656581878662 1.832535743713379 -1.832535743713379 -1.6349656581878662 -5.548013687133789 -5.548013687133789 1.6349656581878662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.86894702911377 pbc="T T T" -Cs -3.69867659 -3.69867659 0.00000000 0.00257097 0.00176243 0.00228869 -V -1.46460617 -1.46460617 -1.63496566 0.05404045 0.05602404 0.01407146 -V -0.38473320 -0.38473320 0.00000000 -0.05661140 -0.05778650 -0.01636013 -2 -Lattice="-1.3891373872756958 1.3891373872756958 -1.963841199874878 1.389137864112854 -1.389137864112854 -1.9638406038284302 -2.767516613006592 -2.767516613006592 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.374970436096191 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00246759 0.00344640 -0.00176926 -Ga -1.38375807 -1.38375843 -1.96384084 -0.00246759 -0.00344640 0.00176924 -2 -Lattice="3.512155532836914 0.0 -0.0 0.0 3.512155532836914 -0.0 0.0 -0.0 3.512155532836914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.459918975830078 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 0.00475615 0.00344900 -0.00190497 -Ti 1.75607777 1.75607777 1.75607777 -0.00475618 -0.00344898 0.00190496 -3 -Lattice="1.4707332849502563 -1.4707332849502563 1.4707332849502563 3.178264856338501 3.178264856338501 -0.0 -3.178264856338501 0.0 3.178264856338501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.955598831176758 pbc="T T T" -Zn 0.00000000 3.17826557 3.17826557 0.00149960 0.00054705 0.00004385 -Si -0.32405499 0.32405579 2.85421062 -0.00542847 0.00281506 0.00475729 -Si 1.79478824 1.38347733 1.79478908 0.00392887 -0.00336210 -0.00480114 -3 -Lattice="2.8695056438446045 0.0 0.0 0.0 2.8695056438446045 -0.0 -1.4347528219223022 -1.4347528219223022 5.139025688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.680747032165527 pbc="T T T" -Ge 0.00000000 0.00000000 0.44840553 -0.00326819 -0.00027328 -0.05262282 -Ge 0.00000000 0.00000000 2.97761106 -0.00003490 0.00061628 0.04085353 -C 1.43475282 1.43475282 1.71300828 0.00330308 -0.00034299 0.01176930 -3 -Lattice="1.8781200647354126 -1.8781200647354126 1.8781200647354126 3.9781250953674316 3.9781250953674316 0.0 -3.9781250953674316 0.0 3.9781250953674316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.252754211425781 pbc="T T T" -Sn 1.95208180 2.02604270 1.95208180 -0.00048817 -0.00071742 -0.00175154 -Bi 1.56509924 -1.56509984 1.56509924 -0.00011833 0.00346794 0.00343087 -Bi 0.23905946 -0.23906010 4.21718454 0.00060649 -0.00275053 -0.00167934 -3 -Lattice="3.5547101497650146 -0.0 -0.0 -0.0 3.5547101497650146 0.0 -1.7773550748825073 -1.7773550748825073 4.539237976074219" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.43390941619873 pbc="T T T" -Li 1.77735507 1.77735507 1.51307952 0.00273134 -0.00208632 0.00378295 -As 1.77735507 1.77735507 4.20385027 -0.00099735 -0.00084291 -0.01857674 -As 0.00000000 0.00000000 3.36154628 -0.00173400 0.00292925 0.01479378 -3 -Lattice="-1.6216062307357788 1.6216062307357788 -1.6003013849258423 1.6216062307357788 -1.6216062307357788 -1.6003013849258423 -4.568068981170654 -4.568068981170654 1.6003013849258423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.902114868164062 pbc="T T T" -V -1.39272594 -1.39272594 -1.60030055 0.02644433 0.02241184 0.00132954 -V -0.12996447 -0.12996447 0.00000084 -0.02477343 -0.02247441 -0.00290954 -In -3.04537964 -3.04537964 0.00000084 -0.00167090 0.00006257 0.00158000 -3 -Lattice="3.4747087955474854 -0.0 0.0 0.0 3.4747087955474854 0.0 -1.7373543977737427 -1.7373543977737427 6.178772926330566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.490779876708984 pbc="T T T" -Ho 0.00000000 0.00000000 0.00000000 -0.00434697 -0.00263310 -0.00186683 -In 0.00000000 0.00000000 4.05932665 0.00182638 0.00320999 0.00578201 -In 1.73735440 1.73735440 2.11944652 0.00252059 -0.00057688 -0.00391519 -3 -Lattice="-1.7977718114852905 1.7977718114852905 -1.6884350776672363 1.7977718114852905 -1.7977718114852905 -1.6884350776672363 -4.997257709503174 -4.997257709503174 1.6884350776672363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.75323486328125 pbc="T T T" -Lu -3.33150578 -3.33150578 0.00000000 -0.00186637 -0.00360936 -0.00662628 -Nb -1.53068924 -1.53068924 -1.68843508 0.01297018 0.01244032 0.00436000 -Nb -0.13506442 -0.13506442 0.00000000 -0.01110381 -0.00883093 0.00226628 -3 -Lattice="1.9307361841201782 -1.9307361841201782 1.9307361841201782 3.913054943084717 3.913054943084717 -0.0 -3.913054943084717 -0.0 3.913054943084717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.355010986328125 pbc="T T T" -Tl 1.94793010 1.96512306 1.94793010 -0.00082319 0.00060750 0.00034549 -Pb 5.78804302 2.03806520 1.87498808 -0.00744529 0.00795131 -0.01080215 -Pb 0.03855361 -0.03855526 3.95160842 0.00826848 -0.00855880 0.01045666 -3 -Lattice="0.8944175839424133 -0.8944175839424133 0.8944175839424133 5.1408467292785645 5.1408467292785645 -0.0 -5.1408467292785645 -0.0 5.1408467292785645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.194607734680176 pbc="T T T" -He 2.01175475 3.12909126 2.01175475 -0.00422573 0.00041510 0.00457277 -O 0.74534792 -0.74534857 0.74534792 0.00187623 0.00038390 -0.00130904 -O -0.96826756 0.96826696 4.17257881 0.00234953 -0.00079906 -0.00326374 -3 -Lattice="-1.771997332572937 1.771997332572937 -2.5064380168914795 1.7719967365264893 -1.7719967365264893 -2.506438732147217 -4.615710258483887 -4.615710735321045 2.5064382553100586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.053044319152832 pbc="T T T" -Ca -1.90036452 -1.90036392 -2.50643754 -0.01993175 -0.02118862 -0.00353374 -Ca -4.25391626 -4.25391579 -2.50643754 0.02548185 0.01579044 0.00391871 -Pd -3.07714009 -3.07714009 0.00000071 -0.00555008 0.00539817 -0.00038496 -2 -Lattice="-1.5981327295303345 1.5981327295303345 -2.2620983123779297 1.5981327295303345 -1.5981327295303345 -2.2620983123779297 -2.2623536586761475 -2.2623536586761475 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.134818077087402 pbc="T T T" -Hf -1.13117683 -1.13117683 -2.26209831 0.00029797 0.00491758 -0.00895121 -P -1.59813273 1.59813273 -2.26209831 -0.00029799 -0.00491762 0.00895113 -3 -Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.046884536743164 pbc="T T T" -Bi 0.00000000 0.00000000 0.25866982 -0.00029158 -0.00188016 -0.04185846 -Bi 0.00000000 0.00000000 3.86566520 -0.00021753 0.00051564 0.03931458 -Au 1.75404441 1.75404441 2.06216741 0.00050911 0.00136452 0.00254389 -3 -Lattice="3.6994423866271973 -3.6994423866271973 3.6994423866271973 2.700652837753296 2.700652837753296 0.0 -2.700652837753296 0.0 2.700652837753296" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.33133316040039 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 -0.00157202 0.00166562 -0.00084310 -Cl 1.97299540 -1.97299540 4.67364788 -0.00011437 0.00302257 -0.00074902 -Cl 1.72644711 0.97420573 1.72644711 0.00168633 -0.00468820 0.00159208 -3 -Lattice="2.6872103214263916 -2.6872103214263916 2.6872103214263916 2.523963212966919 2.523963212966919 -0.0 -2.523963212966919 0.0 2.523963212966919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.64348316192627 pbc="T T T" -Ga 2.68721151 -2.68721151 2.68721151 0.00055396 0.00007819 -0.00007369 -S 1.08497572 -1.08497572 3.60893893 0.00661403 -0.01671201 0.00705108 -S 1.60223734 0.92172587 1.60223734 -0.00716799 0.01663378 -0.00697732 -3 -Lattice="1.4832998514175415 -1.4832998514175415 1.4832998514175415 3.5452218055725098 3.5452218055725098 -0.0 -3.5452218055725098 -0.0 3.5452218055725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.25800132751465 pbc="T T T" -Na 1.67617440 1.86904824 1.67617440 -0.00461467 0.00729465 -0.00408363 -Ta 0.09747847 -0.09747770 0.09747847 -0.05929300 0.05070493 -0.05622889 -Ta -0.29035148 0.29035223 3.25487041 0.06390765 -0.05799960 0.06031251 -2 -Lattice="-1.66298508644104 1.66298508644104 -2.351849317550659 1.6629844903945923 -1.6629844903945923 -2.3518500328063965 -2.351883888244629 -2.351883888244629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.829376220703125 pbc="T T T" -Ni 0.00000000 0.00000000 0.00000000 -0.00007450 -0.00015450 0.00025477 -Bi -1.17594218 -1.17594171 -2.35184956 0.00007449 0.00015453 -0.00025484 -3 -Lattice="-1.9777395725250244 1.9777395725250244 -2.7956724166870117 1.9777389764785767 -1.9777389764785767 -2.795673370361328 -4.191810131072998 -4.191810607910156 2.79567289352417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.594897270202637 pbc="T T T" -Sr -2.79454064 -2.79454064 0.00000000 0.00167132 0.00575129 -0.00127368 -Li -1.13589263 -1.13589203 -2.79567289 -0.00328560 -0.00693659 0.00053401 -Li -0.26137862 -0.26137862 0.00000000 0.00161428 0.00118530 0.00073967 -3 -Lattice="1.5258982181549072 -1.5258982181549072 1.5258982181549072 3.032743215560913 3.032743215560913 0.0 -3.032743215560913 0.0 3.032743215560913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.2025089263916 pbc="T T T" -Pd 1.52589893 1.50684321 4.55864096 -0.00619197 -0.00024319 0.00759450 -Ru -0.24796452 0.24796346 2.78477740 -0.00631821 -0.02412597 -0.01880797 -Ru 1.77386427 1.25887787 1.77386296 0.01251018 0.02436916 0.01121348 -3 -Lattice="3.524728536605835 -3.524728536605835 3.524728536605835 3.111316204071045 3.111316204071045 -0.0 -3.111316204071045 -0.0 3.111316204071045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.03465747833252 pbc="T T T" -As 2.21201587 0.89930159 2.21201587 0.00172381 -0.00393844 0.00241232 -I 0.29759526 -0.29759386 0.29759526 0.00058135 -0.00051084 0.00625280 -I 1.01512051 -1.01511908 4.12643671 -0.00230515 0.00444913 -0.00866508 -3 -Lattice="1.9888055324554443 -1.9888055324554443 1.9888055324554443 3.100116729736328 3.100116729736328 -0.0 -3.100116729736328 -0.0 3.100116729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.182117462158203 pbc="T T T" -Lu 1.69630790 1.40380919 1.69630790 0.00022179 -0.00088449 0.00339119 -Pt 1.65733850 -1.65733814 1.65733850 -0.00120325 0.00423952 0.00483723 -Pt 0.62396616 -0.62396580 3.72408295 0.00098146 -0.00335507 -0.00822842 -3 -Lattice="4.091007232666016 -4.091007232666016 4.091007232666016 2.8698737621307373 2.8698737621307373 0.0 -2.8698737621307373 -0.0 2.8698737621307373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.202733993530273 pbc="T T T" -Tb 0.00000000 0.00000000 0.00000000 -0.00163833 0.00082599 -0.00244883 -Se 2.30594158 -2.30594158 5.17581511 -0.03046909 0.02940184 -0.03094208 -Se 1.78506541 1.08480835 1.78506541 0.03210744 -0.03022784 0.03339094 -3 -Lattice="1.8568005561828613 -1.8568005561828613 1.8568005561828613 3.7291626930236816 3.7291626930236816 -0.0 -3.7291626930236816 -0.0 3.7291626930236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.253299713134766 pbc="T T T" -Lu 0.08217839 -0.08217839 0.08217839 -0.00264564 0.00456773 -0.00108085 -Lu -0.08736494 0.08736494 3.64179778 0.00539325 -0.00709030 0.00139929 -Mg 1.86198807 1.86717463 1.86198807 -0.00274763 0.00252257 -0.00031842 -3 -Lattice="-1.6336628198623657 1.6336628198623657 -2.3144278526306152 1.6336623430252075 -1.6336623430252075 -2.3144285678863525 -3.000896453857422 -3.00089693069458 2.3144280910491943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.627899169921875 pbc="T T T" -Al -1.05979466 -1.05979419 -2.31442761 -0.00020926 -0.00130406 0.00337942 -Al -2.94140100 -2.94140053 -2.31442761 0.00078532 -0.00145707 0.00032744 -P -2.00059772 -2.00059772 0.00000065 -0.00057607 0.00276116 -0.00370684 -3 -Lattice="2.4689223766326904 -2.4689223766326904 2.4689223766326904 2.3800463676452637 2.3800463676452637 -4.5000000170603016e-08 -2.3800466060638428 8.600000001024455e-08 2.3800466060638428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.25634479522705 pbc="T T T" -Al -2.12669802 -0.25334716 2.63339233 0.01274757 -0.00740208 0.00890842 -Al 0.59925413 -0.59925294 2.97929835 -0.01358042 0.00856585 -0.01228849 -B 1.61632442 0.76372337 1.61632168 0.00083286 -0.00116377 0.00338008 -2 -Lattice="5.383665084838867 0.0 0.0 0.0 5.383665084838867 0.0 0.0 0.0 5.383665084838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0249412059783936 pbc="T T T" -K 2.69183254 2.69183254 2.69183254 -0.00000000 -0.00000000 -0.00000000 -Rb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.813907265663147 -1.813907265663147 1.813907265663147 3.5155320167541504 3.5155320167541504 0.0 -3.5155320167541504 0.0 3.5155320167541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.012455940246582 pbc="T T T" -Pm 1.77648020 1.73905230 1.77648020 0.00134479 0.00025148 -0.00026396 -Hg 1.51159048 -1.51159012 1.51159048 0.00170658 0.00230896 -0.00080940 -Hg 0.33974493 -0.33974460 3.85527706 -0.00305139 -0.00256044 0.00107335 -2 -Lattice="3.509397268295288 0.0 -0.0 -0.0 3.509397268295288 0.0 0.0 0.0 3.509397268295288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.4973654747009277 pbc="T T T" -Br 0.00000000 0.00000000 0.00000000 0.00011028 -0.00121153 -0.00303108 -Cl 1.75469863 1.75469863 1.75469863 -0.00011027 0.00121153 0.00303108 -3 -Lattice="2.001478433609009 -2.001478433609009 2.001478433609009 1.8236584663391113 1.8236584663391113 -0.0 -1.8236584663391113 -0.0 1.8236584663391113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.6176815032959 pbc="T T T" -Li 1.27504563 0.54861212 1.27504563 -0.00173468 -0.00097914 0.00234174 -C 1.66789854 -1.66789925 1.66789854 0.00539517 -0.00114832 -0.00218282 -C 1.06001258 -1.06001329 2.88367105 -0.00366049 0.00212753 -0.00015903 -3 -Lattice="2.5233328342437744 0.0 -0.0 -0.0 2.5233328342437744 -0.0 -1.2616664171218872 -1.2616664171218872 3.637596607208252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.20650291442871 pbc="T T T" -B 0.00000000 0.00000000 1.54309750 0.01181832 -0.00032404 -0.00276032 -B 1.26166642 1.26166642 2.09449911 -0.00971709 -0.00204342 -0.00227232 -F 0.00000000 0.00000000 0.00000000 -0.00210126 0.00236747 0.00503245 -3 -Lattice="1.5963488817214966 -1.5963488817214966 1.5963488817214966 3.4465866088867188 3.4465866088867188 -0.0 -3.4465866088867188 0.0 3.4465866088867188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.70026969909668 pbc="T T T" -Sr 1.68097889 1.76560807 1.68097889 0.00391043 0.01933831 0.00526652 -Mo -1.91162586 -1.53496051 4.98154736 -0.07468939 0.04870440 -0.08495370 -Mo -0.02324081 0.02324109 3.42334580 0.07077895 -0.06804293 0.07968716 -2 -Lattice="3.4020192623138428 0.0 0.0 0.0 3.4020192623138428 0.0 0.0 0.0 3.4020192623138428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.432443618774414 pbc="T T T" -Er 1.70100963 1.70100963 1.70100963 0.00407745 -0.00030582 -0.00401893 -Pt 0.00000000 0.00000000 0.00000000 -0.00407746 0.00030582 0.00401893 -3 -Lattice="-1.460927128791809 1.460927128791809 -2.065171241760254 1.4609267711639404 -1.4609267711639404 -2.065171957015991 -5.135054111480713 -5.135054588317871 2.065171480178833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.047513008117676 pbc="T T T" -Si -1.43226576 -1.43226528 -2.06517100 -0.00034489 0.00788069 -0.00188650 -Si -0.27941820 -0.27941820 0.00000058 0.00221923 -0.00614513 0.00113140 -Te -3.42336893 -3.42336893 0.00000058 -0.00187433 -0.00173557 0.00075513 -3 -Lattice="-1.4508538246154785 1.4508538246154785 -1.1840050220489502 1.4508538246154785 -1.4508538246154785 -1.1840050220489502 -8.31051254272461 -8.31051254272461 1.1840050220489502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.034557342529297 pbc="T T T" -Fe -5.54034281 -5.54034281 0.00000000 -0.00280471 -0.00270451 -0.00226645 -Ne -2.49544740 -2.49544740 -1.18400502 -0.00176505 -0.00260397 0.00143290 -Ne -0.27472520 -0.27472520 0.00000000 0.00456976 0.00530847 0.00083351 -3 -Lattice="1.710610032081604 -1.710610032081604 1.710610032081604 3.378950834274292 3.378950834274292 -0.0 -3.378950834274292 -0.0 3.378950834274292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.32227897644043 pbc="T T T" -Li 1.69652021 1.68242943 1.69652021 0.00337127 -0.00111133 -0.00108779 -Hf 0.11903237 -0.11903356 0.11903237 -0.00571512 0.00505864 0.00451583 -Hf -0.10494282 0.10494163 3.27400804 0.00234386 -0.00394730 -0.00342803 -2 -Lattice="3.2805988788604736 0.0 0.0 0.0 3.2805988788604736 0.0 0.0 0.0 3.2805988788604736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.125340461730957 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 -0.00321943 -0.00318916 0.00017628 -Si 1.64029944 1.64029944 1.64029944 0.00321942 0.00318917 -0.00017629 -3 -Lattice="3.6123695373535156 0.0 -0.0 0.0 3.6123695373535156 -0.0 -1.8061847686767578 -1.8061847686767578 4.270427703857422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.850269317626953 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 -0.00173602 -0.00075388 -0.00001794 -Pt 0.00000000 0.00000000 2.80596328 -0.00399292 -0.00316516 0.01088276 -Pt 1.80618477 1.80618477 1.46446419 0.00572893 0.00391905 -0.01086485 -3 -Lattice="2.761338710784912 -0.0 -0.0 -0.0 2.761338710784912 -0.0 -1.380669355392456 -1.380669355392456 3.2590973377227783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.45680046081543 pbc="T T T" -Re 0.00000000 0.00000000 0.00000000 0.01397756 0.00886860 0.00432265 -N 0.00000000 0.00000000 2.22282100 -0.00514872 0.00924294 0.25756690 -N 1.38066936 1.38066936 1.03627646 -0.00882891 -0.01811160 -0.26188967 -3 -Lattice="-1.3835934400558472 1.3835934400558472 -1.9567283391952515 1.3835930824279785 -1.3835930824279785 -1.9567289352416992 -5.114073276519775 -5.114073276519775 1.9567286968231201" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.714250564575195 pbc="T T T" -Gd -3.58710718 -3.58710718 0.00000000 -0.01284776 -0.00933741 -0.00403301 -Gd -1.52696633 -1.52696586 -1.95672870 0.01259139 0.00945793 -0.00087892 -Si 0.00000000 0.00000000 0.00000000 0.00025636 -0.00012051 0.00491194 -3 -Lattice="3.9922072887420654 0.0 0.0 -0.0 3.9922072887420654 0.0 -1.9961036443710327 -1.9961036443710327 5.854898452758789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.987467765808105 pbc="T T T" -Tl 0.00000000 0.00000000 0.16345280 -0.00099261 0.00110430 0.09516129 -Tl 0.00000000 0.00000000 3.73981357 0.00087056 0.00042159 -0.09676890 -Te 1.99610364 1.99610364 1.95163321 0.00012206 -0.00152588 0.00160763 -3 -Lattice="3.0798346996307373 0.0 0.0 -0.0 3.0798346996307373 0.0 -1.5399173498153687 -1.5399173498153687 3.3695383071899414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.198345184326172 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 -0.00127978 0.00396543 0.00138282 -O 0.00000000 0.00000000 2.38066912 0.02622947 0.00380847 -0.01338744 -O 1.53991735 1.53991735 0.98886937 -0.02494973 -0.00777388 0.01200458 -3 -Lattice="1.8019949197769165 -1.8019949197769165 1.8019949197769165 3.1842873096466064 3.1842873096466064 0.0 -3.1842873096466064 0.0 3.1842873096466064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.08021354675293 pbc="T T T" -Hf 3.26971221 3.09886050 0.08542586 0.00924933 -0.00389515 0.01408977 -Hf 0.05447470 -0.05447657 3.23876286 -0.00675799 0.00424249 -0.01769858 -Tc 1.66209340 1.52219200 1.66209435 -0.00249134 -0.00034738 0.00360881 -3 -Lattice="-1.8007580041885376 1.8007580041885376 -2.5463955402374268 1.8007574081420898 -1.8007574081420898 -2.546396255493164 -3.1833889484405518 -3.18338942527771 2.546395778656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.370530128479004 pbc="T T T" -Lu -2.12226057 -2.12226057 0.00000000 0.00041173 -0.00222982 -0.00431764 -Ag -1.04356563 -1.04356515 -2.54639578 0.00472663 -0.00073813 0.00244229 -Ag -0.01756626 -0.01756626 0.00000000 -0.00513837 0.00296794 0.00187536 -2 -Lattice="-1.7075783014297485 1.7075783014297485 -2.4150736331939697 1.7075777053833008 -1.7075777053833008 -2.415074348449707 -2.415231466293335 -2.415231466293335 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.836776733398438 pbc="T T T" -La -1.20761561 -1.20761514 -2.41507339 0.00008340 -0.00127095 0.00101341 -Fe 0.00000034 0.00000034 0.00000068 -0.00008339 0.00127095 -0.00101341 -3 -Lattice="-2.184462070465088 2.184462070465088 -1.9227327108383179 2.184462070465088 -2.184462070465088 -1.9227327108383179 -5.695706367492676 -5.695706367492676 1.9227327108383179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.676993370056152 pbc="T T T" -Pb -3.82855916 -3.82855916 0.00000000 0.00198279 0.00086396 -0.00113804 -Pb -1.86714745 -1.86714745 -1.92273271 0.00075852 -0.00434047 -0.00045072 -I 0.00000000 0.00000000 0.00000000 -0.00274131 0.00347651 0.00158882 -3 -Lattice="-1.3983224630355835 1.3983224630355835 -1.9778587818145752 1.3983224630355835 -1.3983224630355835 -1.9778587818145752 -3.090723991394043 -3.090723991394043 1.9778587818145752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.69252586364746 pbc="T T T" -Fe -1.09884024 -1.09884024 -1.97785842 0.08330736 0.10441841 -0.00204211 -Fe 0.06859991 0.06859991 0.00000034 -0.08697049 -0.09981672 -0.00692470 -As -2.06048226 -2.06048226 0.00000034 0.00366320 -0.00460164 0.00896686 -3 -Lattice="1.9051605463027954 -1.9051605463027954 1.9051605463027954 3.683896780014038 3.683896780014038 0.0 -3.683896780014038 0.0 3.683896780014038" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.16224193572998 pbc="T T T" -Yb 0.00962954 -0.00962954 0.00962954 0.00396090 -0.00530146 0.01052443 -Yb 0.03251255 -0.03251255 3.71640921 -0.00838169 0.00434258 -0.00747155 -In 1.86301947 1.82087731 1.86301947 0.00442080 0.00095887 -0.00305288 -3 -Lattice="1.7313029766082764 -1.7313029766082764 1.7313029766082764 3.1687521934509277 3.1687521934509277 0.0 -3.1687521934509277 0.0 3.1687521934509277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.78846263885498 pbc="T T T" -Dy -0.12931752 0.12931752 -0.12931752 -0.20859459 0.19461805 -0.18718752 -Dy 0.22726919 -0.22726919 3.39602137 0.19915050 -0.20377457 0.20394185 -Be 1.63335192 1.53540027 1.63335192 0.00944411 0.00915651 -0.01675437 diff --git a/examples/fine-tuning/ft-output.xyz b/examples/fine-tuning/ft-output.xyz deleted file mode 100644 index be56b2fb27..0000000000 --- a/examples/fine-tuning/ft-output.xyz +++ /dev/null @@ -1,5763 +0,0 @@ -2 -Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.501030921936035 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 -0.00078738 0.00051350 0.00015862 -Au -1.41158009 -1.41158056 -1.98067141 0.00078738 -0.00051350 -0.00015861 -3 -Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.048362731933594 pbc="T T T" -Bi 0.00000000 0.00000000 0.25866982 0.00005129 -0.00146015 -0.05841773 -Bi 0.00000000 0.00000000 3.86566520 -0.00133781 0.00038131 0.05737872 -Au 1.75404441 1.75404441 2.06216741 0.00128654 0.00107884 0.00103899 -3 -Lattice="2.948627233505249 -2.948627233505249 2.948627233505249 2.772193670272827 2.772193670272827 0.0 -2.772193670272827 0.0 2.772193670272827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.812743186950684 pbc="T T T" -Hg 0.04385892 -0.04385892 0.04385892 -0.00971824 0.00967525 -0.00937363 -Hg 0.99782902 -0.99782902 3.77002263 0.00592740 -0.00855687 0.00936735 -Au 1.90694082 0.86525291 1.90694082 0.00379084 -0.00111837 0.00000629 -2 -Lattice="-1.9815343618392944 1.9815343618392944 -1.3987582921981812 1.9815343618392944 -1.9815343618392944 -1.3987582921981812 -3.410003900527954 -3.410003900527954 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.998660087585449 pbc="T T T" -Au -1.70500267 -1.70500267 -1.39875770 0.00398715 -0.00264199 -0.00005293 -Se -0.00000062 -0.00000062 0.00000062 -0.00398715 0.00264200 0.00005292 -2 -Lattice="-1.6768338680267334 1.6768338680267334 -2.3714001178741455 1.6768332719802856 -1.6768332719802856 -2.371400833129883 -2.371399164199829 -2.371399164199829 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.36288833618164 pbc="T T T" -Sc 0.00000000 0.00000000 0.00000000 0.00007227 -0.00123422 -0.00079841 -Au -1.18569982 -1.18569934 -2.37140036 -0.00007225 0.00123423 0.00079840 -3 -Lattice="-1.7711505889892578 1.7711505889892578 -2.5042359828948975 1.77114999294281 -1.77114999294281 -2.5042366981506348 -3.5335776805877686 -3.5335781574249268 2.5042362213134766" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.729279518127441 pbc="T T T" -Pr -1.03621006 -1.03620958 -2.50423551 0.00464804 0.00241268 0.00015719 -Pr -3.67522693 -3.67522645 -2.50423551 -0.00558098 -0.00377391 0.00086165 -Au -2.35571814 -2.35571814 0.00000071 0.00093295 0.00136124 -0.00101883 -3 -Lattice="-2.0866267681121826 2.0866267681121826 -1.6516697406768799 2.0866267681121826 -2.0866267681121826 -1.6516697406768799 -4.490080833435059 -4.490080833435059 1.6516697406768799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.760224342346191 pbc="T T T" -Au -2.97119451 -2.97119451 0.00000000 -0.00630870 -0.00801668 0.00206740 -Au -1.51888645 -1.51888645 -1.65166974 0.00866895 0.00763580 0.00107230 -Br 0.00000000 0.00000000 -3.30333948 -0.00236025 0.00038088 -0.00313970 -3 -Lattice="2.6318252086639404 -0.0 -0.0 -0.0 2.6318252086639404 -0.0 -1.3159126043319702 -1.3159126043319702 10.193870544433594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.077592134475708 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00056335 0.00036530 0.00180865 -Ne 0.00000000 0.00000000 6.51835251 0.00026693 -0.00015280 -0.00612990 -Ne 1.31591260 1.31591260 3.67551780 0.00029642 -0.00021251 0.00432125 -3 -Lattice="-1.414507508277893 1.414507508277893 -2.0096795558929443 1.4145070314407349 -1.4145070314407349 -2.0096800327301025 -4.624632358551025 -4.624632835388184 2.0096797943115234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.308415412902832 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 -0.00017112 0.00122642 -0.00099417 -Au -3.07460070 -3.07460070 0.00000000 -0.00030372 -0.00007311 0.00071792 -Au -1.55003214 -1.55003178 -2.00967979 0.00047482 -0.00115331 0.00027626 -3 -Lattice="2.7428805828094482 0.0 0.0 -0.0 2.7428805828094482 0.0 -1.3714402914047241 -1.3714402914047241 6.318625450134277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.936952590942383 pbc="T T T" -Os 1.37144029 1.37144029 2.10620832 0.00020724 -0.00182644 -0.00095124 -Au 0.00000000 0.00000000 0.06850941 -0.00263154 0.00012402 -0.00751209 -Au 0.00000000 0.00000000 4.14390707 0.00242428 0.00170236 0.00846326 -2 -Lattice="-1.3954439163208008 1.3954439163208008 -1.9733949899673462 1.3954442739486694 -1.3954442739486694 -1.9733943939208984 -2.5723257064819336 -2.5723257064819336 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.451302528381348 pbc="T T T" -Cu -3.96777081 -1.17688310 -1.97339439 0.00155062 0.00004652 -0.00036421 -Au -1.28616381 -1.28616428 -1.97339416 -0.00155062 -0.00004653 0.00036420 -3 -Lattice="-2.396714210510254 2.396714210510254 -1.5497230291366577 2.396714210510254 -2.396714210510254 -1.5497230291366577 -2.753650665283203 -2.753650665283203 1.5497230291366577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.893232345581055 pbc="T T T" -B -0.62442648 -0.62442648 -1.54972303 -0.01350320 -0.01135358 -0.01475678 -B -0.29345560 -0.29345560 0.00000000 0.01658712 0.01386210 0.01215284 -Au -1.83576643 -1.83576643 0.00000000 -0.00308388 -0.00250850 0.00260396 -3 -Lattice="4.213917255401611 -4.213917255401611 4.213917255401611 1.8034926652908325 1.8034926652908325 -0.0 -1.8034926652908325 -0.0 1.8034926652908325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.12961769104004 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00049972 -0.00022340 0.00121440 -C 1.50579095 -1.50579095 3.30928373 -0.00040195 -0.00022348 0.00014472 -C 2.70812607 -0.90463346 2.70812607 0.00090166 0.00044685 -0.00135912 -3 -Lattice="2.9733035564422607 -2.9733035564422607 2.9733035564422607 3.2677063941955566 3.2677063941955566 0.0 -3.2677063941955566 -0.0 3.2677063941955566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.048564910888672 pbc="T T T" -Cs 2.08033705 1.18736911 2.08033705 0.00353532 -0.00035511 -0.00208647 -Au 2.47774291 -2.47774291 2.47774291 -0.00158755 -0.00184881 -0.00065751 -Au 1.38852870 -1.38852870 4.65623474 -0.00194778 0.00220393 0.00274399 -3 -Lattice="2.875474691390991 0.0 -0.0 0.0 2.875474691390991 -0.0 -1.4377373456954956 -1.4377373456954956 4.877103328704834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.304360389709473 pbc="T T T" -Au 0.00000000 0.00000000 0.20144226 -0.00345513 0.00619874 0.00854999 -Au 0.00000000 0.00000000 3.04996061 0.00638014 -0.00667808 -0.00735012 -N 1.43773735 1.43773735 1.62570143 -0.00292502 0.00047934 -0.00119992 -2 -Lattice="3.381437301635742 0.0 0.0 0.0 3.381437301635742 0.0 0.0 0.0 3.381437301635742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.56308650970459 pbc="T T T" -Zr 1.69071865 1.69071865 1.69071865 0.00098687 0.00093627 0.00162081 -Au 0.00000000 0.00000000 0.00000000 -0.00098687 -0.00093629 -0.00162082 -3 -Lattice="4.1535749435424805 -0.0 -0.0 0.0 4.1535749435424805 -0.0 -2.0767874717712402 -2.0767874717712402 8.256366729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.067062854766846 pbc="T T T" -Rb 0.00000000 0.00000000 6.33550882 0.00088604 -0.00045800 -0.00955852 -Rb 2.07678747 2.07678747 1.92085838 -0.00056221 0.00127535 0.01078044 -Au 0.00000000 0.00000000 0.00000000 -0.00032383 -0.00081734 -0.00122192 -3 -Lattice="-1.393672227859497 1.393672227859497 -1.9729127883911133 1.3936717510223389 -1.3936717510223389 -1.972913384437561 -4.256641864776611 -4.2566423416137695 1.9729130268096924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.49517822265625 pbc="T T T" -Pt -1.39051008 -1.39050972 -1.97291243 -0.00116637 0.00164627 -0.00115484 -Pt -0.02837133 -0.02837133 0.00000056 -0.00068616 -0.00230061 0.00060953 -Au -2.83776164 -2.83776164 0.00000056 0.00185253 0.00065434 0.00054533 -3 -Lattice="1.5254848003387451 -1.5254848003387451 1.5254848003387451 3.234405755996704 3.234405755996704 -0.0 -3.234405755996704 -0.0 3.234405755996704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.867735862731934 pbc="T T T" -Ru 1.58662999 1.64777458 1.58662999 0.00088529 -0.00377877 0.00224451 -Au 1.40874600 1.82565856 4.64315176 -0.00547420 0.00335349 -0.00431075 -Au 0.05559302 -0.05559411 3.28999877 0.00458887 0.00042531 0.00206629 -3 -Lattice="2.6421823501586914 -0.0 -0.0 -0.0 2.6421823501586914 0.0 -1.3210911750793457 -1.3210911750793457 5.312702655792236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.214805603027344 pbc="T T T" -Co 0.00000000 0.00000000 3.35394359 -0.00151535 0.00148351 -0.00386600 -Co 1.32109118 1.32109118 1.95875919 -0.00072587 -0.00103993 0.00281359 -Au 0.00000000 0.00000000 0.00000000 0.00224127 -0.00044359 0.00105246 -2 -Lattice="-1.772530436515808 1.772530436515808 -1.3497862815856934 1.772530436515808 -1.772530436515808 -1.3497862815856934 -3.427363634109497 -3.427363634109497 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.004591941833496 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 -0.00028042 -0.00076661 0.00091419 -Au -1.71368182 -1.71368182 -1.34978628 0.00028042 0.00076662 -0.00091417 -3 -Lattice="1.531383752822876 -1.531383752822876 1.531383752822876 3.3774871826171875 3.3774871826171875 -0.0 -3.3774871826171875 0.0 3.3774871826171875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.881547927856445 pbc="T T T" -Ta -0.02886252 0.02886252 3.34862375 0.01137282 -0.00950581 0.00690538 -Ta 1.56024683 1.81724036 1.56024599 -0.00866075 0.00988545 -0.00959374 -Au 0.00000027 -0.00000027 -0.00000053 -0.00271203 -0.00037965 0.00268838 -3 -Lattice="3.301894187927246 0.0 0.0 -0.0 3.301894187927246 -0.0 -1.650947093963623 -1.650947093963623 4.1093831062316895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.62800931930542 pbc="T T T" -Zn 0.00000000 0.00000000 2.72165656 -0.00024456 -0.00028812 0.00154920 -Zn 1.65094709 1.65094709 1.38772678 -0.00050681 -0.00049720 -0.00370737 -Au 0.00000000 3.30189419 0.00000000 0.00075138 0.00078531 0.00215818 -2 -Lattice="-2.1971988677978516 2.1971988677978516 -1.4046990871429443 2.1971988677978516 -2.1971988677978516 -1.4046990871429443 -2.3776516914367676 -2.3776516914367676 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.832830429077148 pbc="T T T" -B -2.19719815 2.19719815 -1.40470004 0.01077196 0.00419680 -0.00374345 -Au -1.18882513 -1.18882644 -1.40470004 -0.01077197 -0.00419681 0.00374344 -3 -Lattice="1.8276270627975464 -1.8276270627975464 1.8276270627975464 3.351064920425415 3.351064920425415 -0.0 -3.351064920425415 0.0 3.351064920425415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.943521499633789 pbc="T T T" -Pr 1.72623074 1.62483382 1.72623074 0.00159532 -0.00099891 0.00144067 -Au 1.52302289 -1.52302325 1.52302289 -0.00081530 0.00196486 -0.00076608 -Au 0.40600079 -0.40600115 3.75706577 -0.00078001 -0.00096595 -0.00067458 -2 -Lattice="-1.7543625831604004 1.7543625831604004 -2.4810192584991455 1.7543619871139526 -1.7543619871139526 -2.481019973754883 -2.4811928272247314 -2.4811928272247314 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.73717737197876 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 0.00379157 -0.00018283 0.00006030 -Au -1.24059665 -1.24059606 -2.48101974 -0.00379158 0.00018283 -0.00006029 -2 -Lattice="3.1374423503875732 -0.0 -0.0 -0.0 3.1374423503875732 -0.0 -0.0 -0.0 3.1374423503875732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.715265274047852 pbc="T T T" -Tc 1.56872118 1.56872118 1.56872118 -0.00139706 0.00034296 0.00076595 -Au 0.00000000 0.00000000 0.00000000 0.00139707 -0.00034297 -0.00076592 -2 -Lattice="-1.7566617727279663 1.7566617727279663 -1.431277871131897 1.7566617727279663 -1.7566617727279663 -1.431277871131897 -5.230228900909424 -5.230228900909424 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.789971351623535 pbc="T T T" -Ar -5.23023033 -5.23023033 -2.86255431 -0.00653451 -0.00876235 -0.00110003 -Au -2.61511564 -2.61511564 -1.43127644 0.00653451 0.00876234 0.00110003 -2 -Lattice="-1.6788475513458252 1.6788475513458252 -2.374248504638672 1.678847074508667 -1.678847074508667 -2.374249219894409 -2.374248743057251 -2.374248743057251 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.51469898223877 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 -0.00000154 0.00063238 0.00064597 -Au -1.18712461 -1.18712413 -2.37424874 0.00000154 -0.00063238 -0.00064597 -3 -Lattice="-1.6439507007598877 1.6439507007598877 -1.3720180988311768 1.6439507007598877 -1.6439507007598877 -1.3720180988311768 -5.110567092895508 -5.110567092895508 1.3720180988311768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.406330108642578 pbc="T T T" -Os -1.61550128 -1.61550128 -1.37201881 -0.00647457 -0.02536941 0.00203594 -Os -0.08802080 -0.08802080 -0.00000082 0.00410609 0.02456464 0.00063972 -Au -3.40704465 -3.40704465 -0.00000082 0.00236849 0.00080483 -0.00267565 -3 -Lattice="2.8492462635040283 0.0 -0.0 0.0 2.8492462635040283 -0.0 -1.4246231317520142 -1.4246231317520142 5.046413898468018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579124450683594 pbc="T T T" -B 1.42462301 1.42462301 1.68213820 -0.00117461 -0.00191486 0.00163257 -Au 0.00000000 0.00000000 0.28319293 -0.00069771 0.00099882 -0.00233695 -Au 0.00000000 0.00000000 3.08108330 0.00187230 0.00091604 0.00070441 -3 -Lattice="2.8440322875976562 0.0 0.0 0.0 2.8440322875976562 0.0 -1.4220161437988281 -1.4220161437988281 6.079709529876709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579209327697754 pbc="T T T" -P 1.42201614 1.42201614 2.02657008 -0.00065684 0.00100502 0.00203647 -Au 0.00000000 0.00000000 0.07374765 -0.00115742 0.00068208 0.00523801 -Au 0.00000000 0.00000000 3.97939253 0.00181425 -0.00168711 -0.00727450 -3 -Lattice="2.8785207271575928 0.0 0.0 0.0 2.8785207271575928 0.0 -1.4392603635787964 -1.4392603635787964 4.9481916427612305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.65851879119873 pbc="T T T" -Au 0.00000000 0.00000000 0.22815832 -0.00141994 0.00285214 -0.00886765 -Au 0.00000000 0.00000000 3.07063556 0.00254806 -0.00169562 0.00357327 -C 1.43926036 1.43926036 1.64939690 -0.00112813 -0.00115652 0.00529438 -2 -Lattice="-1.6950017213821411 1.6950017213821411 -2.397087335586548 1.6950021982192993 -1.6950021982192993 -2.3970866203308105 -2.461618661880493 -2.461618661880493 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.957590579986572 pbc="T T T" -In 0.00000000 0.00000000 0.00000000 0.00170284 -0.00028549 -0.00101752 -Au -1.23080909 -1.23080957 -2.39708710 -0.00170284 0.00028549 0.00101753 -2 -Lattice="-1.344580054283142 1.344580054283142 -1.9001878499984741 1.3445805311203003 -1.3445805311203003 -1.9001872539520264 -2.897353410720825 -2.897353410720825 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.639156341552734 pbc="T T T" -V -1.34458005 1.34458005 -1.90018737 -0.00073147 0.00085469 0.00072798 -Au -1.44867659 -1.44867694 -1.90018702 0.00073148 -0.00085471 -0.00072803 -3 -Lattice="1.5688140392303467 -1.5688140392303467 1.5688140392303467 3.133711576461792 3.133711576461792 -0.0 -3.133711576461792 -0.0 3.133711576461792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.794565200805664 pbc="T T T" -Pd -0.01726455 0.01726455 3.11644697 0.02023589 -0.01848007 0.02192281 -Pd 1.58607864 1.54763293 1.58607864 -0.02200730 0.01973803 -0.02013362 -Au -3.13371158 0.00000000 3.13371158 0.00177141 -0.00125798 -0.00178917 -2 -Lattice="-1.4111264944076538 1.4111264944076538 -1.9956332445144653 1.411126971244812 -1.411126971244812 -1.9956326484680176 -2.577075242996216 -2.577075242996216 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.841270923614502 pbc="T T T" -Li -3.98820114 -1.16594803 -1.99563265 -0.00174838 -0.00139546 0.00046679 -Au -1.28853667 -1.28853714 -1.99563229 0.00174838 0.00139546 -0.00046678 -3 -Lattice="3.4209961891174316 -0.0 -0.0 -0.0 3.4209961891174316 -0.0 -1.7104980945587158 -1.7104980945587158 4.161006450653076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.841564655303955 pbc="T T T" -Au 0.00000000 0.00000000 -0.04193952 0.00593353 0.00931680 -0.03575235 -Au 0.00000000 0.00000000 2.81594491 -0.00080802 -0.00609071 0.05374542 -He 1.71049809 1.71049809 1.38700271 -0.00512551 -0.00322610 -0.01799311 -3 -Lattice="-1.7482670545578003 1.7482670545578003 -2.4713754653930664 1.7482664585113525 -1.7482664585113525 -2.471376419067383 -2.8469045162200928 -2.846904993057251 2.4713759422302246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.247598648071289 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 0.00068597 -0.00141732 0.00088070 -Au -1.89439082 -1.89439082 0.00000000 0.00190659 0.00545909 0.00044355 -Au -0.95251423 -0.95251369 -2.47137594 -0.00259255 -0.00404176 -0.00132426 -2 -Lattice="-2.0778353214263916 2.0778353214263916 -1.6894526481628418 2.0778353214263916 -2.0778353214263916 -1.6894526481628418 -4.62153959274292 -4.62153959274292 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.4727736711502075 pbc="T T T" -Au -2.31077003 -2.31077003 -1.68945158 -0.00096618 -0.00016198 0.00212310 -Xe -0.00000032 -0.00000032 0.00000100 0.00096619 0.00016199 -0.00212324 -3 -Lattice="3.717160701751709 -0.0 0.0 -0.0 3.717160701751709 0.0 -1.8585803508758545 -1.8585803508758545 4.596629619598389" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.749133110046387 pbc="T T T" -Pr 1.85858035 1.85858035 1.53221011 0.00053528 0.00157726 0.00160120 -Au 0.00000000 0.00000000 -0.02363124 -0.00073277 -0.00250938 -0.00124622 -Au 0.00000000 0.00000000 3.08805156 0.00019750 0.00093212 -0.00035497 -3 -Lattice="3.407357931137085 -0.0 -0.0 -0.0 3.407357931137085 -0.0 -1.7036789655685425 -1.7036789655685425 6.521719455718994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.85529613494873 pbc="T T T" -Pb 0.00000000 0.00000000 0.30071837 0.00090384 -0.00130575 -0.00282548 -Pb 0.00000000 0.00000000 4.04709435 0.00016407 0.00060229 0.00359473 -Au 1.70367897 1.70367897 2.17390633 -0.00106792 0.00070347 -0.00076923 -3 -Lattice="3.772141456604004 0.0 0.0 -0.0 3.772141456604004 0.0 -1.886070728302002 -1.886070728302002 5.932723045349121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.930922508239746 pbc="T T T" -Rb 1.88607073 1.88607073 1.97757423 -0.00032207 -0.00046621 -0.00038702 -Au 1.88607073 1.88607073 5.12471437 -0.00092242 -0.00095865 0.00382800 -Au 0.00000000 0.00000000 4.76315689 0.00124449 0.00142484 -0.00344096 -3 -Lattice="-1.5179083347320557 1.5179083347320557 -1.634319543838501 1.5179083347320557 -1.5179083347320557 -1.634319543838501 -4.77688455581665 -4.77688455581665 1.634319543838501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.248289108276367 pbc="T T T" -Mo -1.55025733 -1.55025733 -1.63432062 -0.00574646 -0.00600231 -0.00514884 -Mo -0.04203930 -0.04203930 -0.00000109 0.00553216 0.00750054 0.00316116 -Au -3.18459058 -3.18459058 -0.00000109 0.00021429 -0.00149825 0.00198764 -3 -Lattice="1.914595603942871 -1.914595603942871 1.914595603942871 3.2935004234313965 3.2935004234313965 -0.0 -3.2935004234313965 -0.0 3.2935004234313965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.97446346282959 pbc="T T T" -Y 1.73603225 1.55746818 1.73603225 -0.00159097 0.00168481 -0.00228788 -Au 1.59549642 -1.59549642 1.59549642 -0.00058723 -0.00035009 0.00221618 -Au 0.49766311 -0.49766311 3.79116344 0.00217822 -0.00133470 0.00007169 -3 -Lattice="-1.8131318092346191 1.8131318092346191 -2.558842897415161 1.813131332397461 -1.813131332397461 -2.5588436126708984 -3.014369010925293 -3.014369487762451 2.5588431358337402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.119953155517578 pbc="T T T" -In -1.20123732 -4.82750034 -0.00000040 0.00082832 -0.00183891 -0.00130665 -Au -2.00599527 -2.00599527 0.00000000 0.00116689 0.00128346 -0.00001501 -Au -1.00837350 -1.00837290 -2.55884314 -0.00199519 0.00055546 0.00132166 -3 -Lattice="3.0728228092193604 -0.0 0.0 -0.0 3.0728228092193604 0.0 -1.5364114046096802 -1.5364114046096802 5.750572681427002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.025230407714844 pbc="T T T" -Au 1.53641140 1.53641140 5.68504095 -0.00037587 0.00109304 0.01139662 -Au 0.00000000 0.00000000 3.89924693 0.00116496 -0.00084856 -0.01121676 -Cl 1.53641140 1.53641140 1.91685748 -0.00078914 -0.00024447 -0.00017987 -3 -Lattice="3.4955973625183105 -0.0 -0.0 -0.0 3.4955973625183105 -0.0 -1.7477986812591553 -1.7477986812591553 4.026468276977539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.248358726501465 pbc="T T T" -Si 1.74779868 1.74779868 1.34215617 -0.00192612 -0.00043405 -0.00027225 -Au 1.74779868 1.74779868 4.02156878 0.00121040 0.00005316 -0.00091425 -Au 0.00000000 0.00000000 2.68921185 0.00071571 0.00038088 0.00118650 -3 -Lattice="3.669240713119507 -0.0 -0.0 0.0 3.669240713119507 -0.0 -1.8346203565597534 -1.8346203565597534 4.528340816497803" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.779104232788086 pbc="T T T" -Dy 1.83462036 1.83462036 1.50944662 0.00009736 0.00137430 -0.00008555 -Au 0.00000000 0.00000000 -0.01350841 -0.00000625 -0.00306083 -0.00593635 -Au 0.00000000 0.00000000 3.03240156 -0.00009111 0.00168653 0.00602189 -2 -Lattice="3.882824182510376 0.0 0.0 0.0 3.882824182510376 0.0 0.0 0.0 3.882824182510376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.057607650756836 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00267703 -0.00056586 0.00072075 -Xe 1.94141209 1.94141209 1.94141209 -0.00267704 0.00056583 -0.00072075 -3 -Lattice="1.8016934394836426 -1.8016934394836426 1.8016934394836426 3.354877233505249 3.354877233505249 -0.0 -3.354877233505249 0.0 3.354877233505249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.735886573791504 pbc="T T T" -Nd 1.71885705 1.63602006 1.71885705 -0.00057891 -0.00162420 0.00126663 -Au 1.50141168 -1.50141168 1.50141168 0.00029747 0.00230886 -0.00060140 -Au 0.38311866 -0.38311866 3.73799586 0.00028143 -0.00068467 -0.00066524 -3 -Lattice="3.2465453147888184 -3.2465453147888184 3.2465453147888184 2.5355684757232666 2.5355684757232666 0.0 -2.5355684757232666 0.0 2.5355684757232666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.946608543395996 pbc="T T T" -Sm 1.14728463 -1.14728463 3.68285322 0.00008448 0.00032018 0.00042444 -Sm 2.09926081 0.43630773 2.09926081 0.00075051 -0.00121887 -0.00059262 -Au 0.00000000 0.00000000 0.00000000 -0.00083499 0.00089867 0.00016818 -3 -Lattice="-1.9878830909729004 1.9878830909729004 -2.8108935356140137 1.987882375717163 -1.987882375717163 -2.810894250869751 -5.453845977783203 -5.4538469314575195 2.810894012451172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.34184455871582 pbc="T T T" -K -2.32306027 -2.32305956 -2.81089306 -0.00913981 -0.00631489 0.00074138 -K -4.94873857 -4.94873762 -2.81089306 0.00807351 0.00864116 0.00093199 -Au -3.63589907 -3.63589907 0.00000080 0.00106629 -0.00232627 -0.00167338 -2 -Lattice="3.0468688011169434 -0.0 0.0 -0.0 3.0468688011169434 -0.0 0.0 -0.0 3.0468688011169434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.437692642211914 pbc="T T T" -Cu 1.52343440 1.52343440 1.52343440 -0.00097220 0.00097390 -0.00032139 -Au 0.00000000 0.00000000 0.00000000 0.00097219 -0.00097391 0.00032140 -2 -Lattice="3.579087018966675 -0.0 0.0 -0.0 3.579087018966675 0.0 0.0 0.0 3.579087018966675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.799649238586426 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 -0.00067249 -0.00180984 -0.00034614 -Au 1.78954351 1.78954351 1.78954351 0.00067246 0.00180984 0.00034614 -3 -Lattice="2.7419140338897705 0.0 0.0 -0.0 2.7419140338897705 -0.0 -1.3709570169448853 -1.3709570169448853 5.009192943572998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.805994033813477 pbc="T T T" -Ni 0.00000000 0.00000000 3.20104098 0.00092969 0.00109759 -0.00206579 -Ni 1.37095702 1.37095702 1.80815196 -0.00126414 0.00030401 0.00150767 -Au 0.00000000 0.00000000 0.00000000 0.00033446 -0.00140163 0.00055816 -2 -Lattice="3.158855676651001 -0.0 0.0 0.0 3.158855676651001 -0.0 0.0 -0.0 3.158855676651001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.45503044128418 pbc="T T T" -Pd 1.57942784 1.57942784 1.57942784 -0.00025261 -0.00208229 -0.00066041 -Au 0.00000000 0.00000000 0.00000000 0.00025260 0.00208228 0.00066042 -3 -Lattice="1.629064679145813 -1.629064679145813 1.629064679145813 3.6234798431396484 3.6234798431396484 -0.0 -3.6234798431396484 -0.0 3.6234798431396484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.009255409240723 pbc="T T T" -K 1.75084877 1.87263227 1.75084877 0.00253404 0.00108902 -0.00121632 -Au 1.35755444 -1.35755336 1.35755444 -0.00156775 -0.00088091 -0.00063540 -Au 0.14972784 -0.14972670 3.77320766 -0.00096627 -0.00020812 0.00185173 -3 -Lattice="2.683689832687378 -2.683689832687378 2.683689832687378 2.2961530685424805 2.2961530685424805 0.0 -2.2961530685424805 -0.0 2.2961530685424805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.280158996582031 pbc="T T T" -B 1.65994799 0.63620514 1.65994799 0.00180599 -0.00139867 -0.00103540 -Au 0.16265063 -0.16265063 0.16265063 -0.00540379 -0.00254961 -0.00008002 -Au 0.86109221 -0.86109221 3.15724540 0.00359777 0.00394821 0.00111544 -2 -Lattice="3.0541207790374756 0.0 0.0 0.0 3.0541207790374756 0.0 0.0 0.0 3.0541207790374756" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.834293365478516 pbc="T T T" -Li 1.52706039 1.52706039 1.52706039 0.00005347 -0.00022895 0.00204547 -Au 0.00000000 0.00000000 0.00000000 -0.00005347 0.00022896 -0.00204547 -3 -Lattice="1.582466721534729 -1.582466721534729 1.582466721534729 3.0736799240112305 3.0736799240112305 0.0 -3.0736799240112305 0.0 3.0736799240112305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.429673194885254 pbc="T T T" -Zn 0.00545965 -0.00545965 3.07913971 0.00380829 -0.00584941 0.00459651 -Zn 1.57700706 1.49667299 1.57700706 -0.00504862 0.00199164 -0.00477322 -Au 4.65614700 1.49121332 1.58246672 0.00124034 0.00385775 0.00017671 -3 -Lattice="1.6327003240585327 -1.6327003240585327 1.6327003240585327 2.3909757137298584 2.3909757137298584 -0.0 -2.3909757137298584 0.0 2.3909757137298584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.034984588623047 pbc="T T T" -H -0.79699212 0.79699212 1.59398425 0.00036450 -0.00447736 -0.00246176 -H 0.79699171 1.59398401 0.79699230 -0.00099065 0.00360021 0.00240865 -Au -0.00000019 0.00000019 0.00000039 0.00062616 0.00087717 0.00005312 -3 -Lattice="3.6545403003692627 -0.0 0.0 -0.0 3.6545403003692627 0.0 -1.8272701501846313 -1.8272701501846313 6.145488262176514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.055818557739258 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00132878 -0.00284831 -0.00073338 -I 0.00000000 0.00000000 4.38512659 0.00143439 -0.00191506 -0.00536856 -I 1.82727015 1.82727015 1.76036179 -0.00276318 0.00476338 0.00610192 -3 -Lattice="3.6566221714019775 0.0 0.0 0.0 3.6566221714019775 0.0 -1.8283110857009888 -1.8283110857009888 4.51144552230835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.512372016906738 pbc="T T T" -Er 1.82831109 1.82831109 1.50381529 0.00027440 0.00050671 -0.00371224 -Au 0.00000000 0.00000000 -0.01000497 -0.00126168 -0.00209206 0.00074478 -Au 0.00000000 0.00000000 3.01763558 0.00098728 0.00158536 0.00296744 -3 -Lattice="-1.7097582817077637 1.7097582817077637 -2.415634870529175 1.7097578048706055 -1.7097578048706055 -2.415635585784912 -3.1169207096099854 -3.1169211864471436 2.415635347366333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.938148498535156 pbc="T T T" -Mg 0.00000000 0.00000000 0.00000000 -0.00062002 0.00059877 0.00015583 -Au -2.10964060 -2.10964060 0.00000000 0.00139473 0.00169268 -0.00022240 -Au -1.00728059 -1.00727999 -2.41563535 -0.00077470 -0.00229145 0.00006656 -3 -Lattice="2.835846424102783 -0.0 0.0 -0.0 2.835846424102783 0.0 -1.4179232120513916 -1.4179232120513916 6.536930561065674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.308259963989258 pbc="T T T" -As 1.41792321 1.41792321 2.17897630 -0.00100009 0.00133175 0.00026181 -Au 1.41792321 1.41792321 6.52513123 0.00058522 -0.00175765 0.00325516 -Au 0.00000000 0.00000000 4.36975193 0.00041486 0.00042590 -0.00351697 -3 -Lattice="2.9323625564575195 0.0 0.0 0.0 2.9323625564575195 0.0 -1.4661812782287598 -1.4661812782287598 4.526949882507324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.581209182739258 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00009203 0.00193322 0.00744513 -F 0.00000000 0.00000000 3.28817892 -0.00426400 -0.00035149 -0.02698651 -F 1.46618128 1.46618128 1.23877120 0.00417196 -0.00158172 0.01954135 -3 -Lattice="3.2662041187286377 -0.0 0.0 -0.0 3.2662041187286377 0.0 -1.6331020593643188 -1.6331020593643188 6.427046775817871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.330259323120117 pbc="T T T" -Sn 0.00000000 0.00000000 4.55176544 -0.00026329 0.00009787 -0.03835951 -Sn 1.63310206 1.63310206 1.87528121 -0.00063822 -0.00219273 0.03881571 -Au 0.00000000 0.00000000 0.00000000 0.00090150 0.00209485 -0.00045619 -2 -Lattice="3.5256335735321045 -0.0 -0.0 0.0 3.5256335735321045 -0.0 -0.0 -0.0 3.5256335735321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.215621948242188 pbc="T T T" -Ho 1.76281679 1.76281679 1.76281679 -0.00000722 0.00193460 -0.00041360 -Au 0.00000000 0.00000000 0.00000000 0.00000722 -0.00193459 0.00041360 -3 -Lattice="3.1437723636627197 -3.1437723636627197 3.1437723636627197 2.928178071975708 2.928177833557129 -1.1600000249245568e-07 -2.928178071975708 -1.1600000249245568e-07 2.928177833557129" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.804112434387207 pbc="T T T" -Tl 0.12356813 2.80460858 3.05174541 0.06374520 -0.06836393 0.06684443 -Tl 0.99622148 -0.99622262 3.92439890 -0.06484576 0.06580842 -0.06554843 -Au 2.02398372 0.90419304 2.02398324 0.00110054 0.00255552 -0.00129600 -3 -Lattice="-2.2546050548553467 2.2546050548553467 -1.6036227941513062 2.2546050548553467 -2.2546050548553467 -1.6036227941513062 -3.3891468048095703 -3.3891468048095703 1.6036227941513062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.548155784606934 pbc="T T T" -Au -2.41299152 -2.41299152 0.00000000 0.00430574 0.00503229 0.00317100 -Au -0.97615528 -0.97615528 -1.60362279 -0.00683314 0.00258430 -0.00312942 -N 0.00000000 0.00000000 0.00000000 0.00252740 -0.00761660 -0.00004159 -3 -Lattice="-1.38444185256958 1.38444185256958 -1.9539343118667603 1.3844413757324219 -1.3844413757324219 -1.953934907913208 -4.29263973236084 -4.292640209197998 1.9539345502853394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.790231704711914 pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 -0.00012884 0.00141605 -0.00205889 -Au -2.94983697 -2.94983697 0.00000000 0.01339084 0.01355582 0.00140201 -Au -1.34280288 -1.34280252 -1.95393455 -0.01326203 -0.01497185 0.00065690 -2 -Lattice="-1.6527502536773682 1.6527502536773682 -1.3505171537399292 1.6527502536773682 -1.6527502536773682 -1.3505171537399292 -5.315278053283691 -5.315278053283691 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4507246017456055 pbc="T T T" -Au -2.65763950 -2.65763950 -1.35051680 0.00253814 0.00026608 -0.00054369 -Ne -0.00000035 -0.00000035 0.00000027 -0.00253814 -0.00026608 0.00054369 -3 -Lattice="3.6631457805633545 0.0 0.0 0.0 3.6631457805633545 0.0 -1.8315728902816772 -1.8315728902816772 4.7760820388793945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.561742782592773 pbc="T T T" -Au 1.83157289 1.83157289 4.36130524 0.00003657 -0.00026513 0.00296085 -Au 0.00000000 0.00000000 3.59883237 -0.00018811 -0.00006626 -0.00828269 -Br 1.83157289 1.83157289 1.59202778 0.00015153 0.00033139 0.00532186 -3 -Lattice="1.7491077184677124 -1.7491077184677124 1.7491077184677124 3.257132053375244 3.257132053375244 0.0 -3.257132053375244 -0.0 3.257132053375244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.874250411987305 pbc="T T T" -In 1.66874683 1.58838511 1.66874683 -0.00255269 -0.00117845 -0.00312660 -Au 1.75894570 -1.75894570 1.75894570 0.00093517 -0.00120265 0.00232054 -Au 0.07052388 -0.07052388 3.32765579 0.00161752 0.00238108 0.00080607 -3 -Lattice="-3.212010383605957 3.212010383605957 -1.4991707801818848 3.212010383605957 -3.212010383605957 -1.4991707801818848 -3.6968953609466553 -3.6968953609466553 1.4991707801818848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.424728393554688 pbc="T T T" -Au -2.46459699 -2.46459699 0.00000000 -0.00298418 -0.00345090 -0.00379315 -O -1.59125876 -1.59125876 -1.49917078 -0.01420176 -0.01216671 -0.00128643 -O -3.33793521 -3.33793521 -1.49917078 0.01718590 0.01561755 0.00507962 -3 -Lattice="1.5955102443695068 -1.5955102443695068 1.5955102443695068 3.436094284057617 3.436094284057617 0.0 -3.436094284057617 0.0 3.436094284057617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.986457824707031 pbc="T T T" -Nd -0.34770358 0.34770358 3.08839202 -0.00010108 0.00320199 0.00299578 -Nd 1.94321311 1.49288130 1.94321430 -0.00084164 -0.00158770 0.00022768 -Au -0.00000039 0.00000039 0.00000078 0.00094272 -0.00161427 -0.00322344 -3 -Lattice="3.884073257446289 0.0 0.0 -0.0 3.884073257446289 -0.0 -1.9420366287231445 -1.9420366287231445 4.4272050857543945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.852594375610352 pbc="T T T" -Tb 0.00000000 0.00000000 3.14482856 0.00202835 -0.00023400 0.00592017 -Tb 1.94203663 1.94203663 1.28237665 0.00008159 0.00005184 -0.00483446 -Au 0.00000000 0.00000000 0.00000000 -0.00210994 0.00018216 -0.00108571 -3 -Lattice="3.7937302589416504 -6.450000000768341e-07 -2.5800000003073364e-06 -6.450000000768341e-07 3.7937302589416504 -2.5800000003073364e-06 -1.8968627452850342 -1.8968627452850342 4.798268795013428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.982046604156494 pbc="T T T" -Na 0.00000141 0.00000141 3.33238363 0.00065042 0.00044535 0.00268447 -Na 1.89686537 1.89686537 1.46588004 0.00137770 0.00071963 -0.00345115 -Au 3.79372954 3.79372954 -0.00000516 -0.00202810 -0.00116498 0.00076669 -3 -Lattice="1.9378979206085205 -1.9378979206085205 1.9378979206085205 2.6110808849334717 2.6110808849334717 -0.0 -2.6110808849334717 -0.0 2.6110808849334717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.549863815307617 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00098610 0.00304415 -0.00423634 -F 0.64859772 -0.64859772 3.25967860 0.03944597 -0.04664316 0.04913305 -F 1.28930020 1.32178068 1.28930020 -0.03845984 0.04359904 -0.04489670 -3 -Lattice="3.6761832237243652 -0.0 -0.0 -0.0 3.6761832237243652 0.0 -1.8380916118621826 -1.8380916118621826 4.532814025878906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.955438613891602 pbc="T T T" -Tb 1.83809161 1.83809161 1.51093769 0.00023663 0.00309491 0.00014520 -Au 0.00000000 0.00000000 -0.01169315 0.00082033 -0.00165328 -0.02866138 -Au 0.00000000 0.00000000 3.03356838 -0.00105698 -0.00144162 0.02851620 -3 -Lattice="2.9336206912994385 -2.9336206912994385 2.9336206912994385 2.9416022300720215 2.9416022300720215 -0.0 -2.9416022300720215 0.0 2.9416022300720215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.01003646850586 pbc="T T T" -Te 1.10272348 -1.10272348 4.04432583 -0.02506253 0.02738203 -0.02805193 -Te 1.83089709 1.11070514 1.83089709 0.02527311 -0.02862070 0.02945237 -Au 0.00000000 0.00000000 0.00000000 -0.00021059 0.00123867 -0.00140042 -3 -Lattice="-2.2789056301116943 2.2789056301116943 -2.005706548690796 2.2789056301116943 -2.2789056301116943 -2.005706548690796 -4.389052867889404 -4.389052867889404 2.005706548690796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.241886138916016 pbc="T T T" -Te -1.64866698 -1.64866698 -2.00570488 -0.05509970 -0.05762675 -0.00418995 -Te -4.20340633 -4.20340633 -2.00570488 0.05573794 0.05777214 0.00335689 -Au -2.92603660 -2.92603660 0.00000161 -0.00063824 -0.00014539 0.00083304 -3 -Lattice="-2.400576114654541 2.400576114654541 -1.8721528053283691 2.400576114654541 -2.400576114654541 -1.8721528053283691 -4.249622821807861 -4.249622821807861 1.8721528053283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.415876388549805 pbc="T T T" -Au -2.77183509 -2.77183509 0.00000000 -0.00641366 0.00014612 0.00786739 -Au -1.47778773 -1.47778773 -1.87215281 0.00458827 -0.00187930 -0.00329195 -I 0.00000000 0.00000000 0.00000000 0.00182540 0.00173322 -0.00457546 -3 -Lattice="-1.5080879926681519 1.5080879926681519 -1.8221802711486816 1.5080879926681519 -1.5080879926681519 -1.8221802711486816 -4.694014549255371 -4.694014549255371 1.8221802711486816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.750362396240234 pbc="T T T" -Ta -1.56723833 -1.56723833 -1.82217968 -0.08315840 -0.08073813 -0.00273997 -Ta 0.00256764 0.00256764 0.00000056 0.08039826 0.08100532 0.00011820 -Au -3.12934279 -3.12934279 0.00000056 0.00276019 -0.00026719 0.00262176 -3 -Lattice="3.2111666202545166 0.0 -0.0 0.0 3.2111666202545166 -0.0 -1.6055833101272583 -1.6055833101272583 5.771195888519287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.647396087646484 pbc="T T T" -Hf 0.00000000 0.00000000 3.90266061 -0.00248222 -0.00141358 -0.00217374 -Hf 1.60558331 1.60558331 1.86853552 0.00202745 0.00088300 0.00579105 -Au 0.00000000 0.00000000 0.00000000 0.00045478 0.00053058 -0.00361730 -3 -Lattice="-1.6320840120315552 1.6320840120315552 -2.3083224296569824 1.632083535194397 -1.632083535194397 -2.3083231449127197 -4.075545310974121 -4.075545787811279 2.3083229064941406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.521421432495117 pbc="T T T" -Zr -1.41506147 -1.41506088 -2.30832219 0.00293121 0.00518541 0.00100683 -Zr -4.01899958 -4.01899910 -2.30832219 -0.00182245 -0.00471652 -0.00040382 -Au -2.71703029 -2.71703029 0.00000065 -0.00110875 -0.00046885 -0.00060298 -3 -Lattice="3.237372636795044 -0.0 0.0 -0.0 3.237372636795044 0.0 -1.618686318397522 -1.618686318397522 4.279318332672119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.993056297302246 pbc="T T T" -Li 0.00000000 0.00000000 2.93799043 0.00153032 -0.00036160 -0.01702096 -Li 1.61868632 1.61868632 1.34132791 0.00036707 -0.00202545 0.01441334 -Au 0.00000000 0.00000000 0.00000000 -0.00189737 0.00238707 0.00260762 -3 -Lattice="3.382685661315918 -0.0 0.0 0.0 3.382685661315918 0.0 -1.691342830657959 -1.691342830657959 4.414029598236084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.463639259338379 pbc="T T T" -Ag 0.00000000 0.00000000 2.94273162 -0.00040693 0.00020469 -0.01725765 -Ag 1.69134283 1.69134283 1.47129822 -0.00077419 0.00049597 0.01427348 -Au 0.00000000 0.00000000 0.00000000 0.00118110 -0.00070066 0.00298415 -3 -Lattice="-1.52113676071167 1.52113676071167 -2.118313789367676 1.5211362838745117 -1.5211362838745117 -2.118314504623413 -4.6151885986328125 -4.615189075469971 2.118314266204834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.841187477111816 pbc="T T T" -Hg -3.13820481 -3.13820481 0.00000000 0.00147962 0.00253735 0.00031418 -Hg -1.47698438 -1.47698390 -2.11831427 -0.00205963 -0.00298330 0.00041745 -Au 0.00000000 0.00000000 0.00000000 0.00058002 0.00044594 -0.00073165 -2 -Lattice="-1.4629524946212769 1.4629524946212769 -2.0689265727996826 1.4629520177841187 -1.4629520177841187 -2.06892728805542 -2.0689268112182617 -2.0689268112182617 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.25718879699707 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 -0.00118352 0.00135175 0.00096614 -Au -1.03446364 -1.03446317 -2.06892681 0.00118353 -0.00135175 -0.00096614 -3 -Lattice="-1.7351206541061401 1.7351206541061401 -2.435925006866455 1.735120177268982 -1.735120177268982 -2.4359257221221924 -2.972486972808838 -2.972487449645996 2.4359254837036133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.482110977172852 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 0.00009369 0.00077339 -0.00073729 -Au -1.99673462 -1.99673462 0.00000000 0.00117797 0.00121513 0.00098384 -Au -0.97575289 -0.97575235 -2.43592548 -0.00127166 -0.00198854 -0.00024657 -3 -Lattice="2.1764330863952637 -2.1764330863952637 2.1764330863952637 2.340230703353882 2.340230703353882 -0.0 -2.340230703353882 -0.0 2.340230703353882" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.620281219482422 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00388511 0.00237226 0.00145640 -O 0.90196025 -0.90196025 3.24219108 0.00512196 0.00289750 0.00182861 -O 1.27447295 1.06575787 1.27447295 -0.00900696 -0.00526981 -0.00328507 -3 -Lattice="3.4035048484802246 0.0 -0.0 0.0 3.4035048484802246 0.0 -1.7017524242401123 -1.7017524242401123 5.095186710357666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.780284881591797 pbc="T T T" -Nd 0.00000000 0.00000000 3.11559391 -0.00273570 -0.00063187 -0.00062655 -Nd 1.70175242 1.70175242 1.97959304 0.00292451 0.00134908 0.00064655 -Au 0.00000000 0.00000000 0.00000000 -0.00018881 -0.00071722 -0.00002000 -3 -Lattice="3.4072084426879883 -0.0 0.0 0.0 3.4072084426879883 -0.0 -1.7036042213439941 -1.7036042213439941 4.373107433319092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.16684913635254 pbc="T T T" -Ta 1.70360422 1.70360422 1.45770180 -0.00134078 -0.00573783 -0.00003387 -Au 1.70360422 1.70360422 4.35386515 -0.00224030 0.00227724 0.00200746 -Au 0.00000000 0.00000000 2.93464613 0.00358105 0.00346061 -0.00197363 -3 -Lattice="2.788604259490967 0.0 -0.0 -0.0 2.788604259490967 -0.0 -1.3943021297454834 -1.3943021297454834 4.377302646636963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.084421157836914 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00036952 0.00180885 0.00229073 -O 0.00000000 0.00000000 3.19304395 0.00186551 -0.00073529 -0.01573122 -O 1.39430213 1.39430213 1.18425882 -0.00149599 -0.00107351 0.01344055 -2 -Lattice="3.3536367416381836 0.0 0.0 0.0 3.3536367416381836 0.0 0.0 0.0 3.3536367416381836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.362638473510742 pbc="T T T" -Sc 1.67681837 1.67681837 1.67681837 0.00041865 -0.00063661 0.00040079 -Au 0.00000000 0.00000000 0.00000000 -0.00041865 0.00063660 -0.00040079 -3 -Lattice="1.5271328687667847 -1.5271328687667847 1.5271328687667847 3.2424354553222656 3.2424354553222656 -0.0 -3.2424354553222656 0.0 3.2424354553222656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.749916076660156 pbc="T T T" -W -0.09003813 0.09003813 3.15239787 0.01179636 -0.01166986 0.00877770 -W 1.61717069 1.62526476 1.61717117 -0.00685863 0.00773393 -0.00905646 -Au -0.00000018 0.00000018 0.00000035 -0.00493771 0.00393597 0.00027876 -3 -Lattice="-2.146533727645874 2.146533727645874 -1.572535753250122 2.146533727645874 -2.146533727645874 -1.572535753250122 -3.5822067260742188 -3.5822067260742188 1.572535753250122" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.835264205932617 pbc="T T T" -B 0.00000000 0.00000000 0.00000000 0.00366146 0.00636628 -0.00944182 -Au -2.58860707 -2.58860707 0.00000000 0.00859405 0.00697687 0.01114085 -Au -0.99359953 -0.99359953 -1.57253575 -0.01225545 -0.01334316 -0.00169904 -3 -Lattice="1.6180323362350464 -1.6180323362350464 1.6180323362350464 3.4049034118652344 3.4049034118652344 -0.0 -3.4049034118652344 -0.0 3.4049034118652344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.07248306274414 pbc="T T T" -Au 0.53934443 -0.53934443 0.53934443 0.00073322 0.00165120 0.00246300 -Au -0.59562337 0.59562337 2.80927992 -0.00026018 -0.00129252 -0.00128198 -Se 1.67431223 1.73059118 1.67431223 -0.00047304 -0.00035867 -0.00118101 -3 -Lattice="3.263282537460327 -0.0 -0.0 -0.0 3.263282537460327 0.0 -1.6316412687301636 -1.6316412687301636 5.76658821105957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.519176483154297 pbc="T T T" -Zr 0.00000000 0.00000000 3.92367363 -0.00099256 -0.00087845 -0.00192829 -Zr 1.63164127 1.63164127 1.84291446 0.00221051 0.00111293 0.00416101 -Au 0.00000000 3.26328254 0.00000000 -0.00121795 -0.00023448 -0.00223271 -2 -Lattice="-1.6392755508422852 1.6392755508422852 -2.3182928562164307 1.6392760276794434 -1.6392760276794434 -2.3182921409606934 -2.7960240840911865 -2.7960240840911865 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.045644760131836 pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 -0.00037409 -0.00021744 -0.00115043 -Au -1.39801180 -1.39801228 -2.31829262 0.00037409 0.00021745 0.00115044 -3 -Lattice="1.5472873449325562 -1.5472873449325562 1.5472873449325562 3.086961507797241 3.086961507797241 0.0 -3.086961507797241 -0.0 3.086961507797241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.672222137451172 pbc="T T T" -Ru -0.25534290 0.25534290 2.83161783 -0.00102542 0.00341840 0.00369439 -Ru 1.80263150 1.28433013 1.80263066 0.00381215 -0.00156845 -0.00327203 -Au 0.00000063 -0.00000063 -0.00000018 -0.00278672 -0.00184998 -0.00042237 -3 -Lattice="3.6229500770568848 0.0 -0.0 -0.0 3.6229500770568848 0.0 -1.8114750385284424 -1.8114750385284424 4.838950157165527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.329758644104004 pbc="T T T" -Na 1.81147504 1.81147504 1.61298418 0.00110825 -0.00238079 -0.00012489 -Au 1.81147504 1.81147504 4.46337986 -0.00288661 0.00139650 0.00544926 -Au 0.00000000 0.00000000 3.60153890 0.00177836 0.00098429 -0.00532437 -2 -Lattice="-2.3944711685180664 2.3944711685180664 -1.479932188987732 2.3944711685180664 -2.3944711685180664 -1.479932188987732 -2.0929739475250244 -2.0929739475250244 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.100709915161133 pbc="T T T" -Au -1.04648733 -1.04648733 -1.47993326 0.00310922 -0.00002105 0.00343614 -N -0.00000038 -0.00000038 -0.00000113 -0.00310924 0.00002104 -0.00343615 -3 -Lattice="-2.240933656692505 2.240933656692505 -1.8446965217590332 2.240933656692505 -2.240933656692505 -1.8446965217590332 -7.339686393737793 -7.339686393737793 1.8446965217590332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.1359062194824219 pbc="T T T" -Au -4.89312363 -4.89312363 0.00000000 0.00281702 0.00150905 0.00153193 -Xe -2.64750051 -2.64750051 -1.84469652 0.00947824 0.01108335 0.00121476 -Xe -7.13874674 -7.13874674 -1.84469652 -0.01229525 -0.01259243 -0.00274667 -3 -Lattice="3.4571194648742676 -0.0 0.0 -0.0 3.4571194648742676 0.0 -1.7285597324371338 -1.7285597324371338 6.15133810043335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.908943176269531 pbc="T T T" -Tl 0.00000000 0.00000000 0.23796488 0.00011313 0.00003914 0.01487479 -Tl 0.00000000 0.00000000 3.86292768 0.00101133 -0.00076887 -0.01536955 -Au 1.72855973 1.72855973 2.05044627 -0.00112446 0.00072973 0.00049476 -3 -Lattice="1.6222875118255615 -1.6222875118255615 1.6222875118255615 3.505826473236084 3.505826473236084 -0.0 -3.505826473236084 -0.0 3.505826473236084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.50357723236084 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00168520 0.00262482 -0.00206535 -Se -1.16860878 1.16860878 2.33721757 -0.00255987 -0.00402739 0.00003651 -Se 1.16860878 2.33721757 1.16860878 0.00087468 0.00140258 0.00202884 -2 -Lattice="-1.6208233833312988 1.6208233833312988 -1.4168319702148438 1.6208233833312988 -1.6208233833312988 -1.4168319702148438 -3.44655179977417 -3.44655179977417 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.857240676879883 pbc="T T T" -Re 0.00000000 0.00000000 0.00000000 -0.00163573 -0.00238222 0.00290947 -Au -1.72327590 -1.72327590 -1.41683209 0.00163573 0.00238222 -0.00290954 -3 -Lattice="-1.7704379558563232 1.7704379558563232 -2.5034584999084473 1.770437479019165 -1.770437479019165 -2.5034594535827637 -3.0814387798309326 -3.081439256668091 2.5034589767456055" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.408201217651367 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 0.00144028 0.00120789 -0.00109730 -Au -2.04437995 -2.04437995 0.00000000 0.02963448 0.03056847 0.00146588 -Au -1.03705931 -1.03705871 -2.50345898 -0.03107473 -0.03177636 -0.00036857 -3 -Lattice="-1.4511010646820068 1.4511010646820068 -2.0590322017669678 1.4511005878448486 -1.4511005878448486 -2.059032678604126 -4.0989580154418945 -4.098958492279053 2.059032440185547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.465191841125488 pbc="T T T" -Al -1.40495837 -1.40495789 -2.05903172 0.00028096 0.00265631 0.00056616 -Al -4.06031799 -4.06031752 -2.05903172 -0.00145138 -0.00333846 -0.00163616 -Au -2.73263812 -2.73263812 0.00000058 0.00117042 0.00068218 0.00107001 -2 -Lattice="2.9845082759857178 -0.0 -0.0 -0.0 2.9845082759857178 -0.0 -0.0 -0.0 2.9845082759857178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.188849449157715 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00059831 0.00057860 0.00157603 -F 1.49225414 1.49225414 1.49225414 -0.00059832 -0.00057858 -0.00157604 -3 -Lattice="3.621090888977051 -0.0 -0.0 0.0 3.621090888977051 -0.0 -1.8105454444885254 -1.8105454444885254 4.264191627502441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.121408462524414 pbc="T T T" -In 1.81054544 1.81054544 1.42139745 -0.00204169 -0.00130742 -0.00142085 -Au 1.81054544 1.81054544 4.26141119 0.00152558 -0.00000631 -0.01018783 -Au 0.00000000 0.00000000 2.84557533 0.00051612 0.00131373 0.01160870 -2 -Lattice="-2.009446859359741 2.009446859359741 -2.8417861461639404 2.009446382522583 -2.009446382522583 -2.8417868614196777 -2.8417866230010986 -2.8417866230010986 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.056385040283203 pbc="T T T" -Rb 0.00000000 0.00000000 0.00000000 -0.00028526 0.00061128 0.00224694 -Au -1.42089367 -1.42089295 -2.84178638 0.00028526 -0.00061128 -0.00224692 -3 -Lattice="3.540925979614258 0.0 0.0 -0.0 3.540925979614258 0.0 -1.770462989807129 -1.770462989807129 4.357800006866455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.406030654907227 pbc="T T T" -Zr 1.77046299 1.77046299 1.45260012 -0.00061416 -0.00020209 -0.00035590 -Au 1.77046299 1.77046299 4.34388399 0.00020355 -0.00001823 -0.04657869 -Au 0.00000000 0.00000000 2.91911650 0.00041061 0.00022032 0.04693458 -3 -Lattice="1.6116102933883667 -1.6116102933883667 1.6116102933883667 3.2274796962738037 3.2274796962738037 -0.0 -3.2274796962738037 -0.0 3.2274796962738037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.461742401123047 pbc="T T T" -Ag -0.00509163 0.00509163 3.22238803 0.00764483 -0.00811492 0.00745352 -Ag 1.61670196 1.61077774 1.61670196 -0.00831557 0.00765451 -0.00600867 -Au 0.00000000 0.00000000 0.00000000 0.00067073 0.00046043 -0.00144486 -3 -Lattice="-2.445629835128784 2.445629835128784 -1.851623296737671 2.445629835128784 -2.445629835128784 -1.851623296737671 -3.94928240776062 -3.94928240776062 1.851623296737671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.776756286621094 pbc="T T T" -Au -2.63285351 -2.63285351 0.00000000 -0.00550308 -0.00497555 -0.00129472 -Se -1.48364854 -1.48364854 -1.85162330 0.03713285 0.03431892 -0.00275579 -Se -3.78205872 -3.78205872 -1.85162330 -0.03162976 -0.02934338 0.00405049 -3 -Lattice="-1.7400156259536743 1.7400156259536743 -2.4604413509368896 1.7400150299072266 -1.7400150299072266 -2.460442066192627 -3.468883514404297 -3.468883991241455 2.460441827774048" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.357832908630371 pbc="T T T" -Gd -1.03867185 -1.03867126 -2.46044111 0.00063875 0.00246956 0.00147907 -Gd -3.58650661 -3.58650613 -2.46044111 -0.00174547 -0.00200795 -0.00337129 -Au -2.31258893 -2.31258893 0.00000070 0.00110673 -0.00046161 0.00189222 -3 -Lattice="1.8742765188217163 -1.8742765188217163 1.8742765188217163 3.2663018703460693 3.2663018703460693 -0.0 -3.2663018703460693 -0.0 3.2663018703460693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.313109397888184 pbc="T T T" -Dy -0.14746341 0.14746341 3.11883807 0.00592331 -0.00510487 -0.00046328 -Dy 2.02174020 1.24456155 2.02173972 -0.00152684 0.00339761 0.00204361 -Au 0.00000013 3.26630163 3.26630163 -0.00439648 0.00170726 -0.00158032 -3 -Lattice="-1.6707473993301392 1.6707473993301392 -2.363056182861328 1.670746922492981 -1.670746922492981 -2.3630568981170654 -3.613409996032715 -3.613410472869873 2.3630564212799072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.029882431030273 pbc="T T T" -Pm -0.98578584 -0.98578531 -2.36305594 0.00141448 -0.00085096 0.00080219 -Pm -3.83209610 -3.83209562 -2.36305594 -0.00072667 0.00184167 0.00022847 -Au -2.40894079 -2.40894079 0.00000067 -0.00068781 -0.00099070 -0.00103066 -3 -Lattice="2.862265110015869 -2.862265110015869 2.862265110015869 2.898284912109375 2.898284912109375 0.0 -2.898284912109375 0.0 2.898284912109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.925881385803223 pbc="T T T" -Sb 1.03456891 -1.03456891 3.93285179 0.14981359 -0.14557375 0.14683536 -Sb 1.82769752 1.07058728 1.82769561 -0.14928091 0.14614026 -0.14857936 -Au 0.00000066 2.89828420 2.89828348 -0.00053267 -0.00056655 0.00174402 -3 -Lattice="-1.5199874639511108 1.5199874639511108 -2.1503140926361084 1.5199869871139526 -1.5199869871139526 -2.1503148078918457 -3.0375494956970215 -3.0375499725341797 2.1503143310546875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.836119651794434 pbc="T T T" -Cu -0.94435775 -0.94435728 -2.15031385 0.00366419 0.00546862 0.00111756 -Cu -0.06815972 -0.06815972 0.00000061 -0.00327608 -0.00491947 -0.00015778 -Au -2.02503347 -2.02503347 0.00000061 -0.00038811 -0.00054915 -0.00095975 -3 -Lattice="3.506337881088257 -0.0 0.0 -0.0 3.506337881088257 0.0 -1.7531689405441284 -1.7531689405441284 5.114893913269043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.63812255859375 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 -0.00110882 -0.00060311 -0.00294798 -Au 0.00000000 0.00000000 3.22513938 0.00076405 -0.00097218 0.01739275 -Au 1.75316894 1.75316894 1.88975441 0.00034478 0.00157529 -0.01444480 -3 -Lattice="3.417802333831787 0.0 0.0 0.0 3.417802333831787 0.0 -1.7089011669158936 -1.7089011669158936 4.407567501068115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.937511444091797 pbc="T T T" -Mg 1.70890117 1.70890117 1.46918964 -0.00042470 0.00107277 0.00037438 -Au 0.00000000 0.00000000 0.04483810 -0.00045909 -0.00069919 0.00156034 -Au 0.00000000 0.00000000 2.89354134 0.00088377 -0.00037358 -0.00193473 -2 -Lattice="-1.875527024269104 1.875527024269104 -2.652395486831665 1.8755264282226562 -1.8755264282226562 -2.6523962020874023 -2.652395248413086 -2.652395248413086 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.060689449310303 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 0.00022964 -0.00281408 -0.00022961 -Au -1.32619798 -1.32619739 -2.65239573 -0.00022964 0.00281410 0.00022962 -3 -Lattice="-1.8456439971923828 1.845646858215332 -2.5776073932647705 1.8456463813781738 -1.845643401145935 -2.577608346939087 -3.1029796600341797 -3.102980136871338 2.5776054859161377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.05660343170166 pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 0.00174696 0.00007276 -0.00177860 -Au -2.02818871 -2.02818871 -0.00000165 -0.12741624 -0.12483727 0.00115136 -Au -1.07478845 -1.07478797 -2.57760882 0.12566927 0.12476450 0.00062724 -3 -Lattice="1.5447598695755005 -1.5447598695755005 1.5447598695755005 3.246417760848999 3.246417760848999 -0.0 -3.246417760848999 -0.0 3.246417760848999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.3934268951416 pbc="T T T" -Mo 1.59705913 1.64935756 1.59705913 -0.00026797 0.00040096 -0.00049421 -Au 1.28729975 -1.28730083 1.28729975 -0.00077038 0.00040180 0.00165860 -Au 0.20516053 -0.20516160 3.45157838 0.00103832 -0.00080272 -0.00116438 -3 -Lattice="3.1117541790008545 -3.1117541790008545 3.1117541790008545 2.5882654190063477 2.5882654190063477 -0.0 -2.5882654190063477 -0.0 2.5882654190063477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.978740692138672 pbc="T T T" -Eu 1.04492450 -1.04492450 3.63318992 0.00250982 0.00772601 -0.00008173 -Eu 2.06682968 0.52143586 2.06682968 -0.00184786 -0.00812949 0.00065318 -Au 0.00000000 0.00000000 0.00000000 -0.00066196 0.00040345 -0.00057145 -3 -Lattice="-1.7534464597702026 1.7534464597702026 -2.472783088684082 1.7534459829330444 -1.7534459829330444 -2.4727838039398193 -3.6230945587158203 -3.6230952739715576 2.472783327102661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.63928508758545 pbc="T T T" -Pb -2.41539717 -2.41539717 0.00000000 -0.00024915 0.00071398 -0.00167676 -Au -1.08065259 -1.08065212 -2.47278333 -0.00119787 -0.00225275 0.00149115 -Au -0.12704688 -0.12704688 0.00000000 0.00144699 0.00153881 0.00018561 -3 -Lattice="3.014859199523926 0.0 0.0 -0.0 3.014859199523926 0.0 -1.507429599761963 -1.507429599761963 5.955181121826172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.118138313293457 pbc="T T T" -Ge 0.00000000 0.00000000 4.09550667 0.00113923 0.00132583 0.00134173 -Ge 1.50742960 1.50742960 1.85967445 -0.00206904 -0.00195093 -0.00100601 -Au 0.00000000 0.00000000 0.00000000 0.00092983 0.00062509 -0.00033572 -3 -Lattice="5.105100154876709 -5.105100154876709 5.105100154876709 3.895634174346924 3.895634174346924 0.0 -3.895634174346924 0.0 3.895634174346924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.812227249145508 pbc="T T T" -Cs 2.96777439 -2.96777439 6.86340857 -0.83383620 0.82963490 -0.83745670 -Cs 2.13732576 1.75830853 2.13732576 0.83540553 -0.82984293 0.83353090 -Au 0.00000000 0.00000000 0.00000000 -0.00156935 0.00020797 0.00392581 -3 -Lattice="1.660510540008545 -1.660510540008545 1.660510540008545 3.1036927700042725 3.1036927700042725 -0.0 -3.1036927700042725 -0.0 3.1036927700042725" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.814855575561523 pbc="T T T" -Zn 1.58806837 1.51562536 1.58806837 -0.00125028 0.00202760 -0.00100454 -Au 3.21072912 2.99665737 0.10703635 0.00103709 -0.00357518 0.00338471 -Au -0.03459248 0.03459334 3.06910038 0.00021319 0.00154758 -0.00238019 -3 -Lattice="3.700404644012451 -0.0 0.0 0.0 3.700404644012451 -0.0 -1.8502023220062256 -1.8502023220062256 4.588793754577637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.554890632629395 pbc="T T T" -Nd 1.85020232 1.85020232 1.52959764 -0.00029272 -0.00033413 -0.00179096 -Au 1.85020232 1.85020232 4.56434488 -0.00194297 0.00081706 0.00430120 -Au 0.00000000 0.00000000 3.08364439 0.00223570 -0.00048293 -0.00251022 -2 -Lattice="3.55195951461792 -0.0 -0.0 0.0 3.55195951461792 0.0 -0.0 0.0 3.55195951461792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.957744598388672 pbc="T T T" -Eu 1.77597976 1.77597976 1.77597976 -0.00068297 0.00175036 -0.00004479 -Au 0.00000000 0.00000000 0.00000000 0.00068298 -0.00175036 0.00004479 -3 -Lattice="-1.6739188432693481 1.6739188432693481 -1.3940507173538208 1.6739188432693481 -1.6739188432693481 -1.3940507173538208 -5.124526023864746 -5.124526023864746 1.3940507173538208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.218233108520508 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 0.00209632 0.00266589 -0.00386947 -Au -3.45041490 -3.45041490 0.00000000 -0.05205333 -0.05430371 0.00255242 -Au -1.67411089 -1.67411089 -1.39405072 0.04995702 0.05163776 0.00131705 -3 -Lattice="3.471797227859497 -3.471797227859497 3.471797227859497 3.639784097671509 3.639784097671509 0.0 -3.639784097671509 -0.0 3.639784097671509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.7911520004272461 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00155242 -0.00267461 -0.00133756 -Xe 1.37372971 -1.37372971 5.01351404 0.04040335 -0.04019795 0.03779662 -Xe 2.09806752 1.54171669 2.09806752 -0.03885095 0.04287258 -0.03645903 -3 -Lattice="3.5887837409973145 0.0 -0.0 0.0 3.5887837409973145 0.0 -1.7943918704986572 -1.7943918704986572 4.4307379722595215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.70987606048584 pbc="T T T" -Cd 0.00000000 0.00000000 2.98029041 -0.00002219 -0.00138834 0.01329652 -Cd 1.79439187 1.79439187 1.45044780 0.00040188 0.00103924 -0.01479689 -Au 1.79439187 1.79439187 4.43073797 -0.00037970 0.00034910 0.00150037 -3 -Lattice="-1.9442739486694336 1.9442739486694336 -1.440260887145996 1.9442739486694336 -1.9442739486694336 -1.440260887145996 -4.634726524353027 -4.634726524353027 1.440260887145996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.097467422485352 pbc="T T T" -Au -3.13873386 -3.13873386 0.00000000 0.00601012 0.00212740 0.00017033 -Au -1.49599254 -1.49599254 -1.44026089 0.00104389 -0.00145759 -0.00035759 -S 0.00000000 0.00000000 0.00000000 -0.00705400 -0.00066984 0.00018724 -3 -Lattice="1.5208401679992676 -1.5208401679992676 1.5208401679992676 3.251274347305298 3.251274347305298 0.0 -3.251274347305298 0.0 3.251274347305298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.384197235107422 pbc="T T T" -Tc 1.59070468 1.66056848 1.59070468 0.00133606 0.00016017 0.00078428 -Au 1.26736665 -1.26736772 1.26736665 -0.00366163 -0.00011942 0.00113131 -Au 0.18360862 -0.18360966 3.43488288 0.00232557 -0.00004074 -0.00191556 -3 -Lattice="-2.4787497520446777 2.4787497520446777 -1.8231356143951416 2.4787497520446777 -2.4787497520446777 -1.8231356143951416 -4.112565517425537 -4.112565517425537 1.8231356143951416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.251673698425293 pbc="T T T" -Au -2.74171090 -2.74171090 0.00000000 0.00010954 0.00131814 -0.00117692 -Cl -1.62177479 -1.62177479 -1.82313561 -0.00564961 -0.00265545 -0.00271864 -Cl -3.86164713 -3.86164713 -1.82313561 0.00554009 0.00133730 0.00389549 -3 -Lattice="3.6130435466766357 -0.0 0.0 -0.0 3.6130435466766357 0.0 -1.8065217733383179 -1.8065217733383179 3.8326992988586426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.538378715515137 pbc="T T T" -Al 0.00000000 0.00000000 2.57349443 -0.00229246 0.00126934 -0.01013037 -Al 1.80652177 1.80652177 1.25920498 0.00106451 -0.00129365 0.00932058 -Au 1.80652177 1.80652177 3.83269930 0.00122797 0.00002430 0.00080981 -3 -Lattice="4.740320682525635 -9.999999717180685e-10 -3.999999886872274e-09 -9.999999717180685e-10 4.740320682525635 -3.999999886872274e-09 -2.3701603412628174 -2.3701603412628174 3.3586583137512207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.06906509399414 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00215100 -0.00396469 0.00182318 -N 0.00000000 0.00000000 2.80538034 0.01182335 -0.00866801 -0.29305595 -N 2.37016034 2.37016034 0.55327809 -0.01397435 0.01263270 0.29123276 -3 -Lattice="1.5857747793197632 -1.5857747793197632 1.5857747793197632 3.1421918869018555 3.1421918869018555 -0.0 -3.1421918869018555 -0.0 3.1421918869018555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.781620025634766 pbc="T T T" -Li 1.57598913 1.56620276 1.57598913 -0.00212836 -0.00298274 0.00197486 -Au 0.08856985 -0.08856985 0.08856985 -0.00188348 0.00256064 -0.00121983 -Au -0.07878345 0.07878345 3.06340861 0.00401183 0.00042211 -0.00075503 -3 -Lattice="-1.4485273361206055 1.4485273361206055 -2.0542612075805664 1.4485268592834473 -1.4485268592834473 -2.0542619228363037 -3.517291307449341 -3.517291784286499 2.0542614459991455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.350883483886719 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 -0.00220955 -0.00151831 -0.00103951 -Au -2.51456356 -2.51456356 0.00000000 0.00421293 0.00626284 -0.00307056 -Au -1.00272810 -1.00272763 -2.05426145 -0.00200341 -0.00474455 0.00411007 -2 -Lattice="3.50929594039917 0.0 0.0 0.0 3.50929594039917 0.0 0.0 0.0 3.50929594039917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.73643159866333 pbc="T T T" -Yb 1.75464797 1.75464797 1.75464797 0.00331502 0.00034533 0.00058210 -Au 0.00000000 0.00000000 0.00000000 -0.00331507 -0.00034532 -0.00058211 -3 -Lattice="-2.1667227745056152 2.1667227745056152 -3.0643389225006104 2.166722059249878 -2.166722059249878 -3.0643398761749268 -6.114018440246582 -6.114019393920898 3.0643393993377686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.053314208984375 pbc="T T T" -Cs -2.69020438 -2.69020367 -3.06433845 -0.15323766 -0.14730960 0.00298821 -Cs -5.46181965 -5.46181917 -3.06433845 0.15322351 0.15224130 0.00000905 -Au -4.07601166 -4.07601166 0.00000087 0.00001414 -0.00493171 -0.00299742 -2 -Lattice="-2.0760960578918457 2.0760960578918457 -2.936042070388794 2.0760953426361084 -2.0760953426361084 -2.9360430240631104 -2.936042308807373 -2.936042308807373 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.130749702453613 pbc="T T T" -Cs 0.00000000 0.00000000 0.00000000 0.00100403 0.00220911 0.00082923 -Au -1.46802151 -1.46802080 -2.93604255 -0.00100403 -0.00220910 -0.00082924 -2 -Lattice="-1.7174081802368164 1.7174081802368164 -2.428744316101074 1.7174086570739746 -1.7174086570739746 -2.428743600845337 -2.5274643898010254 -2.5274643898010254 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.078680038452148 pbc="T T T" -Sn -0.81005442 -4.24487162 -2.42874289 0.00054960 -0.00077917 -0.00136221 -Au -1.26373065 -1.26373112 -2.42874312 -0.00054960 0.00077917 0.00136220 -3 -Lattice="3.7849626541137695 0.0 0.0 0.0 3.7849626541137695 0.0 -1.8924813270568848 -1.8924813270568848 5.091202735900879" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.814916610717773 pbc="T T T" -Te 0.00000000 0.00000000 3.63916445 -0.00278279 -0.00030635 0.06297153 -Te 1.89248133 1.89248133 1.45203805 0.00343461 0.00475185 -0.06591547 -Au 0.00000000 0.00000000 0.00000000 -0.00065186 -0.00444552 0.00294402 -3 -Lattice="3.7541773319244385 -3.7541773319244385 3.7541773319244385 3.105257034301758 3.105257034301758 0.0 -3.105257034301758 0.0 3.105257034301758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.4776411056518555 pbc="T T T" -Au 3.12848234 -3.12848234 3.12848234 -0.00307917 -0.00096989 0.00147960 -Au 2.09339666 -2.09339666 5.19865370 0.00193592 -0.00068601 0.00120430 -Xe 2.28647947 0.81877756 2.28647947 0.00114325 0.00165589 -0.00268391 -3 -Lattice="1.5762746334075928 -1.5762746334075928 1.5762746334075928 3.2638096809387207 3.2638096809387207 0.0 -3.2638096809387207 0.0 3.2638096809387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.719646453857422 pbc="T T T" -Nb 1.61336207 1.65044868 1.61336207 0.00024818 0.00004781 -0.00004138 -Au 1.31356287 -1.31356180 1.31356287 -0.00095109 -0.00040748 0.00102267 -Au 0.22562627 -0.22562519 3.48943591 0.00070291 0.00035967 -0.00098129 -3 -Lattice="3.420269012451172 0.0 0.0 0.0 3.420269012451172 0.0 -1.710134506225586 -1.710134506225586 4.264812469482422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.068455696105957 pbc="T T T" -Au 0.00000000 0.00000000 0.01245127 0.00083835 0.00104586 0.00255252 -Au 0.00000000 0.00000000 2.83075643 0.00170351 -0.00005874 -0.00169265 -S 1.71013451 1.71013451 1.42160392 -0.00254187 -0.00098713 -0.00085989 -3 -Lattice="3.6128835678100586 0.0 -0.0 0.0 3.6128835678100586 -0.0 -1.8064417839050293 -1.8064417839050293 4.418182373046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.294906616210938 pbc="T T T" -Lu 1.80644178 1.80644178 1.47272706 -0.00124459 0.00076402 -0.00153853 -Au 0.00000000 0.00000000 0.01123037 0.00195958 -0.00072239 0.00662489 -Au 0.00000000 0.00000000 2.93422365 -0.00071500 -0.00004164 -0.00508638 -3 -Lattice="2.7706716060638428 0.0 0.0 0.0 2.7706716060638428 0.0 -1.3853358030319214 -1.3853358030319214 6.322854995727539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.830097198486328 pbc="T T T" -Mo 1.38533580 1.38533580 2.10761833 0.00097236 0.00042905 0.00192262 -Au 0.00000000 0.00000000 0.07054108 -0.00176777 0.00051047 -0.00353703 -Au 0.00000000 0.00000000 4.14469576 0.00079546 -0.00093958 0.00161441 -3 -Lattice="2.989790201187134 0.0 -0.0 0.0 2.989790201187134 -0.0 -1.494895100593567 -1.494895100593567 9.149494171142578" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.758068084716797 pbc="T T T" -Au 1.49489510 1.49489510 8.54774380 0.00012160 0.00184475 0.01005359 -Au 0.00000000 0.00000000 6.70141315 -0.00027603 -0.00037295 -0.00931102 -Kr 1.49489510 1.49489510 3.04983163 0.00015444 -0.00147179 -0.00074257 -3 -Lattice="3.058720111846924 -3.058720111846924 3.058720111846924 2.829378366470337 2.829378366470337 -0.0 -2.829378366470337 0.0 2.829378366470337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3457512855529785 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00112023 -0.00073736 -0.00355445 -Br 1.27978301 -1.27978301 4.10916138 -0.00730760 0.00385696 -0.00218387 -Br 1.77893710 1.05044138 1.77893710 0.00618736 -0.00311963 0.00573830 -3 -Lattice="3.3984591960906982 -0.0 0.0 -0.0 3.3984591960906982 0.0 -1.6992295980453491 -1.6992295980453491 5.004237651824951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.122230529785156 pbc="T T T" -Eu 0.00000000 0.00000000 3.08909249 -0.00093633 -0.00155781 0.00398638 -Eu 1.69922960 1.69922960 1.91514528 0.00053677 -0.00105611 -0.00490988 -Au 0.00000000 0.00000000 0.00000000 0.00039956 0.00261393 0.00092350 -2 -Lattice="3.0646698474884033 0.0 -0.0 0.0 3.0646698474884033 0.0 0.0 0.0 3.0646698474884033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.267943382263184 pbc="T T T" -Cr 1.53233492 1.53233492 1.53233492 -0.00034340 -0.00095864 0.00207174 -Au 0.00000000 0.00000000 0.00000000 0.00034337 0.00095861 -0.00207176 -3 -Lattice="1.7110096216201782 -1.7110096216201782 1.7110096216201782 3.096687078475952 3.096687078475952 0.0 -3.096687078475952 -0.0 3.096687078475952" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.556669235229492 pbc="T T T" -Al 1.60256541 1.49412060 1.60256541 -0.00003589 -0.00226595 -0.00195644 -Au 0.11597727 2.98070884 3.21266437 -0.01070284 0.01100058 -0.00569792 -Au -0.00753340 0.00753247 3.08915353 0.01073873 -0.00873463 0.00765437 -3 -Lattice="-1.88260817527771 1.88260817527771 -2.6622257232666016 1.8826075792312622 -1.8826075792312622 -2.662226676940918 -3.444734573364258 -3.444735288619995 2.6622262001037598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.980340480804443 pbc="T T T" -Na -1.24374747 -1.24374688 -2.66222548 -0.01649277 -0.01484892 0.00022978 -Na -3.34923339 -3.34923291 -2.66222548 0.01689072 0.01533876 -0.00085035 -Au -2.29649019 -2.29649019 0.00000075 -0.00039796 -0.00048984 0.00062058 -3 -Lattice="2.7729227542877197 0.0 0.0 0.0 2.7729227542877197 0.0 -1.3864613771438599 -1.3864613771438599 6.209893703460693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.511634826660156 pbc="T T T" -Ir 1.38646138 1.38646138 2.06996465 -0.00166836 -0.00174422 0.00084971 -Au 0.00000000 0.00000000 0.04778547 0.00003601 -0.00097094 -0.00640962 -Au 0.00000000 0.00000000 4.09214354 0.00163236 0.00271512 0.00555995 -3 -Lattice="3.304645299911499 -0.0 -0.0 -0.0 3.304645299911499 -0.0 -1.6523226499557495 -1.6523226499557495 4.47273063659668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.740121841430664 pbc="T T T" -W 0.00000000 0.00000000 2.87138224 -0.00723545 -0.00224029 -0.01201795 -W 1.65232265 1.65232265 1.60134852 0.00373614 0.00005047 0.01291683 -Au 3.30464530 3.30464530 0.00000000 0.00349931 0.00218980 -0.00089883 -3 -Lattice="3.304769515991211 0.0 0.0 -0.0 3.304769515991211 0.0 -1.6523847579956055 -1.6523847579956055 4.1690216064453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.181257247924805 pbc="T T T" -Cr 1.65238476 1.65238476 1.38967395 -0.00341222 0.00010020 -0.00202345 -Au 0.00000000 0.00000000 0.03584953 0.00165253 -0.00065523 -0.00245529 -Au 0.00000000 0.00000000 2.74349833 0.00175974 0.00055501 0.00447878 -3 -Lattice="-1.3770333528518677 1.3770333528518677 -1.947313666343689 1.3770328760147095 -1.3770328760147095 -1.9473142623901367 -4.115238666534424 -4.115239143371582 1.947313904762268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.356478691101074 pbc="T T T" -Fe 0.00000000 0.00000000 0.00000000 -0.00184128 0.00116376 -0.00173229 -Au -2.84310389 -2.84310389 0.00000000 0.01657300 0.01623151 0.00193007 -Au -1.27213526 -1.27213478 -1.94731390 -0.01473173 -0.01739529 -0.00019781 -2 -Lattice="-1.6895438432693481 1.6895438432693481 -1.3645890951156616 1.6895438432693481 -1.6895438432693481 -1.3645890951156616 -3.384427547454834 -3.384427547454834 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.773154258728027 pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 -0.00160707 -0.00221824 0.00192658 -Au -1.69221377 -1.69221377 -1.36458910 0.00160708 0.00221824 -0.00192656 -3 -Lattice="2.054300308227539 -2.054300308227539 2.054300308227539 3.3691515922546387 3.3691515922546387 0.0 -3.3691515922546387 0.0 3.3691515922546387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.950992584228516 pbc="T T T" -Lu 0.38305005 -0.38305005 3.75220227 -0.00311436 0.00949296 -0.00868605 -Lu 1.67124975 1.69790173 1.67125046 0.00075740 -0.00155069 0.00603369 -Au -0.00000024 0.00000024 0.00000049 0.00235696 -0.00794227 0.00265239 -3 -Lattice="1.5831490755081177 -1.5831490755081177 1.5831490755081177 3.388214349746704 3.388214349746704 -0.0 -3.388214349746704 -0.0 3.388214349746704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.146602630615234 pbc="T T T" -Ge -1.12940526 1.12940526 2.25881028 -0.00061887 -0.00081002 0.00191377 -Ge 2.71255350 0.67566109 2.71255445 0.00074074 0.00107706 0.00077923 -Au -1.80506587 -1.58314860 4.97136402 -0.00012187 -0.00026706 -0.00269300 -3 -Lattice="3.7935047149658203 0.0 0.0 -0.0 3.7935047149658203 0.0 -1.8967523574829102 -1.8967523574829102 5.295150279998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.45986557006836 pbc="T T T" -Ba 1.89675236 1.89675236 1.76505005 0.00033412 0.00111093 -0.00228876 -Au 1.89675236 1.89675236 5.00353336 -0.00294519 -0.00098563 0.00549173 -Au 0.00000000 0.00000000 3.82171702 0.00261107 -0.00012531 -0.00320299 -3 -Lattice="3.8333048820495605 -0.0 -0.0 -0.0 3.8333048820495605 -0.0 -1.9166524410247803 -1.9166524410247803 4.66554069519043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.068912506103516 pbc="T T T" -La 1.91665244 1.91665244 1.55517983 -0.00034344 0.00074210 0.00041249 -Au 0.00000000 0.00000000 -0.02256250 0.00077638 -0.00108260 -0.00225855 -Au 0.00000000 0.00000000 3.13292217 -0.00043295 0.00034050 0.00184609 -3 -Lattice="1.5612473487854004 -1.5612473487854004 1.5612473487854004 3.1429388523101807 3.1429388523101807 -0.0 -3.1429388523101807 0.0 3.1429388523101807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.841400146484375 pbc="T T T" -Re -0.11919060 0.11919060 3.02374935 -0.00081757 0.00611121 0.00198437 -Re 1.68043721 1.46250165 1.68043828 0.00113410 -0.00826498 -0.00363792 -Au -0.00000037 0.00000037 0.00000075 -0.00031657 0.00215380 0.00165359 -3 -Lattice="-1.8728886842727661 1.8728886842727661 -2.6490840911865234 1.8728880882263184 -1.8728880882263184 -2.64908504486084 -3.2512459754943848 -3.251246690750122 2.6490845680236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.2132415771484375 pbc="T T T" -Ce -5.12413454 -1.37835801 0.00000041 0.00176652 0.00146342 -0.00162135 -Au -2.15392232 -2.15392232 0.00000000 0.00221769 0.00184971 0.00069078 -Au -1.09732425 -1.09732366 -2.64908457 -0.00398418 -0.00331314 0.00093058 -3 -Lattice="-1.7713981866836548 1.7713981866836548 -2.5050032138824463 1.7713977098464966 -1.7713977098464966 -2.5050039291381836 -4.352736473083496 -4.352736949920654 2.5050036907196045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.195484161376953 pbc="T T T" -Y -1.67216325 -1.67216277 -2.50500298 0.00952029 0.00722924 -0.00055535 -Y -4.13148737 -4.13148689 -2.50500298 -0.00765631 -0.00868326 0.00052590 -Au -2.90182519 -2.90182519 0.00000071 -0.00186398 0.00145403 0.00002945 -3 -Lattice="1.991763710975647 -1.991763710975647 1.991763710975647 3.299309253692627 3.299309253692627 -0.0 -3.299309253692627 -0.0 3.299309253692627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.88394546508789 pbc="T T T" -Ca 1.76369154 1.53561819 1.76369154 0.00299588 -0.00444341 0.00053166 -Au 1.65980363 -1.65980327 1.65980363 -0.00148243 0.00435926 -0.00036091 -Au 0.56003380 -0.56003344 3.85934305 -0.00151346 0.00008412 -0.00017076 -2 -Lattice="3.1892013549804688 0.0 0.0 0.0 3.1892013549804688 -0.0 0.0 -0.0 3.1892013549804688" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.234272003173828 pbc="T T T" -Mo 1.59460068 1.59460068 1.59460068 -0.00005660 0.00093106 0.00136221 -Au 0.00000000 0.00000000 0.00000000 0.00005658 -0.00093104 -0.00136226 -2 -Lattice="3.1846892833709717 0.0 0.0 0.0 3.1846892833709717 0.0 0.0 0.0 3.1846892833709717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.612475395202637 pbc="T T T" -P 1.59234464 1.59234464 1.59234464 -0.00055108 -0.00270656 0.00040308 -Au 0.00000000 0.00000000 0.00000000 0.00055111 0.00270656 -0.00040308 -2 -Lattice="-1.7784327268600464 1.7784327268600464 -2.5151069164276123 1.7784322500228882 -1.7784322500228882 -2.5151078701019287 -2.5151100158691406 -2.5151100158691406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.233224868774414 pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 0.00325840 -0.00248400 0.00155937 -Au -1.25755525 -1.25755465 -2.51510739 -0.00325841 0.00248400 -0.00155938 -2 -Lattice="3.5675158500671387 0.0 -0.0 0.0 3.5675158500671387 -0.0 -0.0 0.0 3.5675158500671387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.501807689666748 pbc="T T T" -Ca 1.78375793 1.78375793 1.78375793 0.00019791 0.00030165 -0.00032205 -Au 0.00000000 0.00000000 0.00000000 -0.00019791 -0.00030165 0.00032206 -3 -Lattice="3.3052594661712646 -3.3052594661712646 3.3052594661712646 2.9882450103759766 2.9882450103759766 -0.0 -2.9882450103759766 0.0 2.9882450103759766" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.184183120727539 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00139134 0.00106990 0.00114427 -I 1.40161002 -1.40161002 4.38985491 -0.00735320 0.00388537 -0.01022262 -I 1.90364945 1.08459544 1.90364945 0.00874453 -0.00495528 0.00907837 -3 -Lattice="3.1920647621154785 0.0 0.0 0.0 3.1920647621154785 0.0 -1.5960323810577393 -1.5960323810577393 6.335271835327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.871098518371582 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00321746 -0.00050682 0.00083933 -Cl 0.00000000 0.00000000 4.72479057 -0.00510486 -0.00122692 -0.00448626 -Cl 1.59603238 1.59603238 1.61048126 0.00188743 0.00173377 0.00364688 -3 -Lattice="-1.4059443473815918 1.4059443473815918 -1.988762378692627 1.4059438705444336 -1.4059438705444336 -1.9887629747390747 -4.053532123565674 -4.053532600402832 1.988762617111206" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.415031433105469 pbc="T T T" -Cu 0.00000000 0.00000000 0.00000000 0.00126302 -0.00262327 -0.00082236 -Au -2.79336643 -2.79336643 0.00000000 0.00012720 0.00247633 0.00015526 -Au -1.26016605 -1.26016569 -1.98876262 -0.00139025 0.00014694 0.00066710 -3 -Lattice="2.7597239017486572 -0.0 -0.0 -0.0 2.7597239017486572 -0.0 -1.3798619508743286 -1.3798619508743286 5.93099308013916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.5793399810791 pbc="T T T" -Ir 0.00000000 0.00000000 3.83779764 0.00103547 0.00122000 0.00074276 -Ir 1.37986195 1.37986195 2.09319544 -0.00171782 0.00015425 -0.00237125 -Au 0.00000000 0.00000000 0.00000000 0.00068235 -0.00137423 0.00162849 -3 -Lattice="3.7116851806640625 -0.0 0.0 -0.0 3.7116851806640625 -0.0 -1.8558425903320312 -1.8558425903320312 4.312160491943359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.061573028564453 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 -0.00096309 -0.00005583 0.00093394 -Au 0.00000000 0.00000000 2.84083390 0.00136317 -0.00062930 0.00645786 -Au 1.85584259 1.85584259 1.47132647 -0.00040008 0.00068513 -0.00739183 -3 -Lattice="-1.6522860527038574 1.6522860527038574 -2.33681058883667 1.6522854566574097 -1.6522854566574097 -2.3368113040924072 -2.948082685470581 -2.9480831623077393 2.336810827255249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.182466506958008 pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 -0.00018211 0.00269448 0.00018258 -Au -1.99077129 -1.99077129 0.00000000 0.00140236 0.00067927 0.00089851 -Au -0.95731193 -0.95731139 -2.33681083 -0.00122026 -0.00337370 -0.00108108 -3 -Lattice="2.7407705783843994 -0.0 -0.0 0.0 2.7407705783843994 -0.0 -1.3703852891921997 -1.3703852891921997 5.075950622558594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.888606071472168 pbc="T T T" -H 1.37038529 1.37038529 1.69198346 0.00016207 0.00100219 -0.00007971 -Au 0.00000000 0.00000000 0.29665294 0.00046299 -0.00085077 -0.00250024 -Au 0.00000000 0.00000000 3.08731389 -0.00062505 -0.00015141 0.00257992 -3 -Lattice="-1.39479398727417 1.39479398727417 -1.9727976322174072 1.3947936296463013 -1.3947936296463013 -1.972798228263855 -3.992682695388794 -3.992683172225952 1.9727979898452759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.610942840576172 pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00008601 -0.00256091 -0.00015102 -Au -2.75866723 -2.75866723 0.00000000 -0.01081465 -0.00855297 0.00033950 -Au -1.23401594 -1.23401558 -1.97279799 0.01072863 0.01111379 -0.00018847 -3 -Lattice="1.567413568496704 -1.567413568496704 1.567413568496704 3.185293197631836 3.185293197631836 -0.0 -3.185293197631836 -0.0 3.185293197631836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.188793182373047 pbc="T T T" -Rh 1.58423567 1.60105681 1.58423567 -0.00067781 -0.00183954 0.00039639 -Au 1.53548038 -1.53548121 1.53548038 0.00088813 -0.00176094 0.00354740 -Au 0.01511123 -0.01511204 3.20040441 -0.00021032 0.00360046 -0.00394379 -3 -Lattice="3.8453805446624756 -0.0 -0.0 -0.0 3.8453805446624756 0.0 -1.9226902723312378 -1.9226902723312378 5.4816389083862305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.491363525390625 pbc="T T T" -La 0.00000000 0.00000000 3.80463409 -0.00269639 0.00074200 -0.00206706 -La 1.92269027 1.92269027 1.67700469 0.00300990 -0.00166519 0.00274919 -Au 0.00000000 0.00000000 0.00000000 -0.00031351 0.00092319 -0.00068211 -3 -Lattice="2.7887587547302246 -0.0 0.0 -0.0 2.7887587547302246 0.0 -1.3943793773651123 -1.3943793773651123 6.019484519958496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.49580955505371 pbc="T T T" -Pt 0.00000000 0.00000000 3.97288918 0.00237876 0.00105300 0.00114592 -Pt 1.39437938 1.39437938 2.04659534 -0.00271116 0.00022665 -0.00284817 -Au 1.39437938 1.39437938 6.01948452 0.00033241 -0.00127964 0.00170222 -3 -Lattice="1.5817316770553589 -1.5817316770553589 1.5817316770553589 3.06941556930542 3.06941556930542 0.0 -3.06941556930542 0.0 3.06941556930542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.543021202087402 pbc="T T T" -Ni 1.55038321 1.51903379 1.55038321 -0.00299108 0.00118761 0.00023140 -Au 0.06975964 -0.06975827 0.06975964 0.00144554 -0.00213366 0.00236976 -Au -0.03840892 0.03841030 3.03100681 0.00154554 0.00094602 -0.00260115 -2 -Lattice="-1.7760480642318726 1.7760480642318726 -2.511698007583618 1.7760474681854248 -1.7760474681854248 -2.5116989612579346 -2.5117194652557373 -2.5117194652557373 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.957464218139648 pbc="T T T" -Eu 0.00000000 0.00000000 0.00000000 -0.00019709 -0.00055557 -0.00093700 -Au -1.25586009 -1.25585949 -2.51169848 0.00019709 0.00055557 0.00093700 -3 -Lattice="2.706267833709717 -2.706267833709717 2.706267833709717 2.838702440261841 2.838702440261841 0.0 -2.838702440261841 0.0 2.838702440261841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.986292839050293 pbc="T T T" -Te 1.84832358 0.99037802 1.84832358 0.00190463 -0.00024760 -0.00107503 -Au 2.68124247 -2.68124342 2.68124247 -0.00664348 0.00516437 -0.00599239 -Au 0.88296992 -0.88297081 3.72167253 0.00473886 -0.00491677 0.00706737 -3 -Lattice="1.8100162744522095 -1.8100162744522095 1.8100162744522095 3.3442208766937256 3.3442208766937256 -0.0 -3.3442208766937256 -0.0 3.3442208766937256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.534561157226562 pbc="T T T" -Eu 1.71807957 1.62614202 1.71807957 -0.00013778 0.00137254 -0.00066897 -Au 1.50834978 -1.50834906 1.50834978 -0.00302611 0.00145391 0.00384858 -Au 0.39360484 -0.39360410 3.73782563 0.00316388 -0.00282645 -0.00317961 -3 -Lattice="1.5623080730438232 -1.5623080730438232 1.5623080730438232 3.3081185817718506 3.3081185817718506 -0.0 -3.3081185817718506 -0.0 3.3081185817718506" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.776562690734863 pbc="T T T" -P 1.62347567 1.68464267 1.62347567 0.00124529 -0.00334144 0.00350599 -Au 3.82888818 2.78734899 0.52076948 -0.00067072 0.00244675 -0.00009306 -Au -0.58193684 0.58193654 2.72618175 -0.00057456 0.00089467 -0.00341294 -2 -Lattice="3.2701213359832764 -0.0 -0.0 0.0 3.2701213359832764 0.0 0.0 0.0 3.2701213359832764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.181822776794434 pbc="T T T" -Nb 1.63506067 1.63506067 1.63506067 0.00235261 -0.00319790 0.00112583 -Au 0.00000000 0.00000000 0.00000000 -0.00235257 0.00319789 -0.00112583 -3 -Lattice="-1.4898446798324585 1.4898446798324585 -2.107670783996582 1.4898443222045898 -1.4898443222045898 -2.1076714992523193 -3.9547574520111084 -3.9547579288482666 2.107671022415161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.968865394592285 pbc="T T T" -Ti 1.48984432 -1.48984432 -2.10767078 -0.00006379 -0.00092882 -0.00214783 -Au -2.69260573 -2.69260573 0.00000060 0.00229675 0.00229476 0.00141301 -Au -1.26215219 -1.26215172 -2.10767055 -0.00223302 -0.00136598 0.00073482 -3 -Lattice="1.5148262977600098 -1.5148262977600098 1.5148262977600098 3.2278618812561035 3.2278618812561035 0.0 -3.2278618812561035 0.0 3.2278618812561035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.0128231048584 pbc="T T T" -Mo -0.11657721 0.11657695 3.11128497 0.00999289 -0.00766180 0.01256458 -Mo 1.63140309 1.59645844 1.63140345 -0.00602419 0.00547602 -0.01319537 -Au -0.00000017 -0.00000009 0.00000009 -0.00396869 0.00218579 0.00063072 -3 -Lattice="1.5256081819534302 -1.5256081819534302 1.5256081819534302 2.7169079780578613 2.7169079780578613 0.0 -2.7169079780578613 0.0 2.7169079780578613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.827705383300781 pbc="T T T" -Be -0.14283167 0.14283167 2.57407641 0.00089478 0.00016492 -0.00198713 -Be 1.66844034 1.04846752 1.66844058 -0.00086457 -0.00604482 -0.00350310 -Au 2.71690822 2.71690750 0.00000053 -0.00003019 0.00587991 0.00549023 -3 -Lattice="2.9499950408935547 -2.9499950408935547 2.9499950408935547 3.0354089736938477 3.0354089736938477 0.0 -3.0354089736938477 -0.0 3.0354089736938477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.314079284667969 pbc="T T T" -Bi 0.13791591 -0.13791591 0.13791591 0.18545005 -0.18261045 0.18028317 -Bi 0.81694543 -0.81694543 3.85235429 -0.18316036 0.17997696 -0.17887682 -Au 1.99513507 1.04027379 1.99513507 -0.00228968 0.00263351 -0.00140635 -3 -Lattice="1.5983860492706299 -1.5983860492706299 1.5983860492706299 3.092376947402954 3.092376947402954 -0.0 -3.092376947402954 0.0 3.092376947402954" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.22533130645752 pbc="T T T" -Cu 1.56358778 1.52878881 1.56358778 -0.00117098 -0.00073172 -0.00216284 -Au 0.08033975 -0.08034003 0.08033975 -0.00384925 0.00544397 -0.00123565 -Au -0.04554099 0.04554071 3.04683590 0.00502024 -0.00471223 0.00339849 -3 -Lattice="-1.5051823854446411 1.5051823854446411 -1.776846170425415 1.5051823854446411 -1.5051823854446411 -1.776846170425415 -4.803074836730957 -4.803074836730957 1.776846170425415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.6567440032959 pbc="T T T" -Nb -1.60444129 -1.60444129 -1.77684569 -0.12415788 -0.11961511 -0.00115256 -Nb 0.00341521 0.00341521 0.00000055 0.12534571 0.12489563 0.00218725 -Au -3.20205045 -3.20205045 0.00000055 -0.00118783 -0.00528055 -0.00103469 -3 -Lattice="-1.467935562133789 1.467935562133789 -2.683195114135742 1.4679349660873413 -1.4679349660873413 -2.6831958293914795 -4.477015018463135 -4.477015972137451 2.6831955909729004" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.332904815673828 pbc="T T T" -Sb -1.64724314 -1.64724255 -2.68319488 -0.15616745 -0.15566453 -0.00001904 -Sb -4.32210922 -4.32210827 -2.68319488 0.15382686 0.15251395 0.00108943 -Au -2.98467565 -2.98467565 0.00000076 0.00234062 0.00315058 -0.00107040 -2 -Lattice="3.5826640129089355 -0.0 0.0 -0.0 3.5826640129089355 0.0 -0.0 0.0 3.5826640129089355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.119524002075195 pbc="T T T" -Pr 1.79133201 1.79133201 1.79133201 0.00007737 0.00144879 0.00028977 -Au 0.00000000 0.00000000 0.00000000 -0.00007738 -0.00144879 -0.00028977 -3 -Lattice="-1.8399831056594849 1.8399831056594849 -2.6022486686706543 1.839982509613037 -1.839982509613037 -2.6022493839263916 -3.154536247253418 -3.1545369625091553 2.6022489070892334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.285643577575684 pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 -0.00049977 0.00079123 -0.00022247 -Au -2.10490489 -2.10490489 0.00000000 -0.00432716 -0.00549981 -0.00100150 -Au -1.04963195 -1.04963148 -2.60224891 0.00482693 0.00470858 0.00122401 -3 -Lattice="2.833951711654663 -0.0 -0.0 -0.0 2.833951711654663 -0.0 -1.4169758558273315 -1.4169758558273315 5.494637489318848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.811837196350098 pbc="T T T" -Ni 1.41697586 1.41697586 1.83154535 -0.00054899 0.00004186 -0.00143008 -Au 0.00000000 0.00000000 0.13513838 -0.00110582 -0.00144748 -0.00075053 -Au 0.00000000 0.00000000 3.52795243 0.00165482 0.00140562 0.00218065 -2 -Lattice="2.879390001296997 -0.0 -0.0 -0.0 2.879390001296997 0.0 -0.0 0.0 2.879390001296997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.635075569152832 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00292546 -0.00068795 -0.00163132 -O 1.43969500 1.43969500 1.43969500 -0.00292547 0.00068791 0.00163133 -3 -Lattice="2.621084213256836 0.0 0.0 0.0 2.621084213256836 -0.0 -1.310542106628418 -1.310542106628418 11.252283096313477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.323383331298828 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00053682 0.00289187 0.00113873 -Se 0.00000000 0.00000000 8.13047695 -0.00040257 -0.00229949 -0.02887677 -Se 1.31054211 1.31054211 3.12180567 -0.00013427 -0.00059238 0.02773804 -3 -Lattice="1.649620771408081 -1.649620771408081 1.649620771408081 3.2846522331237793 3.2846522331237793 -0.0 -3.2846522331237793 0.0 3.2846522331237793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.08214569091797 pbc="T T T" -Hf 1.64475822 1.63989449 1.64475799 -0.00351409 -0.00070440 0.00538857 -Au 4.65933657 1.90996814 1.37468433 0.00068232 0.00043736 -0.00235220 -Au 0.27980053 -0.27979994 3.56445241 0.00283175 0.00026707 -0.00303636 -3 -Lattice="1.5445634126663208 -1.5445634126663208 1.5445634126663208 2.9397964477539062 2.9397964477539062 -0.0 -2.9397964477539062 -0.0 2.9397964477539062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.767295837402344 pbc="T T T" -Cu -0.07571847 0.07571847 2.86407900 0.00302349 -0.00470994 0.00483096 -Cu 1.62028122 1.31951523 1.62028229 -0.00300622 0.00485896 -0.00231523 -Au -0.00000036 0.00000036 0.00000072 -0.00001727 -0.00014900 -0.00251573 -2 -Lattice="2.748654842376709 0.0 -0.0 -0.0 2.748654842376709 0.0 -0.0 0.0 2.748654842376709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.943870544433594 pbc="T T T" -H 1.37432742 1.37432742 1.37432742 0.00034540 0.00158943 0.00076492 -Au 0.00000000 0.00000000 0.00000000 -0.00034540 -0.00158942 -0.00076494 -3 -Lattice="2.8243331909179688 -0.0 0.0 -0.0 2.8243331909179688 0.0 -1.4121665954589844 -1.4121665954589844 5.814219951629639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.5043888092041 pbc="T T T" -Re 0.00000000 0.00000000 3.72900295 0.00218689 0.00067373 0.02345210 -Re 1.41216660 1.41216660 2.08521676 -0.00208181 -0.00005312 -0.02426535 -Au 0.00000000 0.00000000 0.00000000 -0.00010510 -0.00062063 0.00081321 -3 -Lattice="2.8373584747314453 -2.8373584747314453 2.8373584747314453 2.501795530319214 2.501795530319214 -0.0 -2.501795530319214 0.0 2.501795530319214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.527268409729004 pbc="T T T" -Au 0.03613402 -0.03613402 0.03613402 0.00721352 -0.00708568 0.00302354 -Au 1.02150738 -1.02150738 3.52330303 -0.00943946 0.00815018 -0.00318109 -S 1.77971852 0.72207707 1.77971852 0.00222594 -0.00106452 0.00015756 -2 -Lattice="-2.1504669189453125 2.1504669189453125 -1.9361026287078857 2.1504669189453125 -2.1504669189453125 -1.9361026287078857 -2.8537864685058594 -2.8537864685058594 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.818309783935547 pbc="T T T" -Te 0.00000000 0.00000000 0.00000000 -0.00070587 0.00175445 -0.00176600 -Au -1.42689323 -1.42689323 -1.93610263 0.00070587 -0.00175445 0.00176600 -3 -Lattice="-1.828826904296875 1.828826904296875 -2.5863544940948486 1.8288263082504272 -1.8288263082504272 -2.586355209350586 -3.1907448768615723 -3.1907453536987305 2.586354970932007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.514144897460938 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 -0.00096769 -0.00295349 0.00352455 -Au -2.11983991 -2.11983991 0.00000000 -0.00079957 0.00009506 -0.00129136 -Au -1.07090569 -1.07090509 -2.58635497 0.00176728 0.00285843 -0.00223319 -3 -Lattice="2.789337396621704 -0.0 0.0 -0.0 2.789337396621704 0.0 -1.394668698310852 -1.394668698310852 5.6465678215026855" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.612196922302246 pbc="T T T" -Co 1.39466870 1.39466870 1.88218927 0.00089159 -0.00077695 0.00113002 -Au 0.00000000 0.00000000 0.13520683 -0.00164745 -0.00002897 0.02617392 -Au 0.00000000 0.00000000 3.62917185 0.00075587 0.00080593 -0.02730390 -3 -Lattice="2.7902536392211914 -0.0 0.0 -0.0 2.7902536392211914 -0.0 -1.3951268196105957 -1.3951268196105957 6.069863796234131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.478278160095215 pbc="T T T" -Rh 1.39512682 1.39512682 2.02328777 0.00183045 -0.00088945 -0.00142268 -Au 0.00000000 0.00000000 0.05462386 -0.00162023 -0.00114360 0.03265326 -Au 0.00000000 0.00000000 3.99195170 -0.00021024 0.00203309 -0.03123067 -3 -Lattice="-1.9406644105911255 1.9406644105911255 -1.3794646263122559 1.9406644105911255 -1.9406644105911255 -1.3794646263122559 -3.696047782897949 -3.696047782897949 1.3794646263122559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.648143768310547 pbc="T T T" -H 0.00000000 0.00000000 0.00000000 -0.00159564 0.00031711 -0.00027529 -Au -2.70115852 -2.70115852 0.00000000 0.00463127 0.00345436 0.00326000 -Au -0.99488926 -0.99488926 -1.37946463 -0.00303565 -0.00377147 -0.00298470 -3 -Lattice="-1.4484062194824219 1.4484062194824219 -2.051772356033325 1.4484057426452637 -1.4484057426452637 -2.0517728328704834 -3.9387452602386475 -3.9387457370758057 2.0517725944519043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.262085914611816 pbc="T T T" -Si -1.29497302 -1.29497254 -2.05177212 0.00060365 0.00278904 -0.00041199 -Si -0.01794220 -0.01794220 0.00000058 -0.00067407 -0.00331029 -0.00149367 -Au -2.62583017 -2.62583017 0.00000058 0.00007043 0.00052119 0.00190565 -3 -Lattice="-1.8476247787475586 1.8476247787475586 -2.6128482818603516 1.8476243019104004 -1.8476243019104004 -2.612849235534668 -3.2349302768707275 -3.234930992126465 2.6128487586975098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.116758346557617 pbc="T T T" -Pm -1.84762478 1.84762478 -2.61284757 0.00109948 0.00002251 -0.00218319 -Au -2.14132905 -2.14132905 0.00000074 0.00244859 0.00608462 0.00105183 -Au -1.09360194 -1.09360135 -2.61284804 -0.00354806 -0.00610713 0.00113135 -2 -Lattice="3.844012975692749 -0.0 -0.0 -0.0 3.844012975692749 0.0 -0.0 0.0 3.844012975692749" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.8090362548828125 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00184398 0.00278745 -0.00338303 -Kr 1.92200649 1.92200649 1.92200649 0.00184404 -0.00278745 0.00338303 -3 -Lattice="2.19814133644104 -2.19814133644104 2.19814133644104 2.268737316131592 2.268737316131592 -0.0 -2.268737316131592 0.0 2.268737316131592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.118907928466797 pbc="T T T" -Au 2.19814253 0.07059515 4.46688032 -0.00459727 -0.00212010 -0.00067608 -N 0.90302914 -0.90302873 3.17176676 -0.00185364 -0.00061550 0.01857392 -N 1.29511452 0.97362316 1.29511487 0.00645097 0.00273558 -0.01789789 -3 -Lattice="2.8582069873809814 -2.8582069873809814 2.8582069873809814 2.079451560974121 2.079451560974121 -0.0 -2.079451560974121 -0.0 2.079451560974121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.3527193069458 pbc="T T T" -H 1.64588618 0.43356442 1.64588618 0.00218243 -0.00101837 -0.00153104 -Au 0.20099260 -0.20099358 0.20099260 0.00136177 -0.00448626 0.00287004 -Au 1.01132822 -1.01132917 3.09077978 -0.00354418 0.00550463 -0.00133901 -3 -Lattice="-1.7511922121047974 1.7511922121047974 -1.4453620910644531 1.7511922121047974 -1.7511922121047974 -1.4453620910644531 -4.360404014587402 -4.360404014587402 1.4453620910644531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.734771728515625 pbc="T T T" -Au -2.99715519 -2.99715519 0.00000000 -0.06529024 -0.06515101 0.00198578 -Au -1.36324883 -1.36324883 -1.44536209 0.06909606 0.06647703 0.00055761 -F 0.00000000 0.00000000 0.00000000 -0.00380586 -0.00132604 -0.00254343 -3 -Lattice="1.5502808094024658 -1.5502808094024658 1.5502808094024658 3.244381904602051 3.244381904602051 -0.0 -3.244381904602051 0.0 3.244381904602051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.494770050048828 pbc="T T T" -W 1.59822118 1.64616096 1.59822118 0.00086030 -0.00127976 0.00015146 -Au 1.29190099 -1.29190063 1.29190099 -0.00205124 0.00174776 0.00261150 -Au 0.21044031 -0.21044004 3.45482206 0.00119098 -0.00046793 -0.00276296 -2 -Lattice="-1.7814195156097412 1.7814195156097412 -2.5193257331848145 1.781419038772583 -1.781419038772583 -2.5193264484405518 -2.519345283508301 -2.519345283508301 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.581438064575195 pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 0.00049635 -0.00010154 0.00006759 -Au -1.25967288 -1.25967228 -2.51932621 -0.00049635 0.00010154 -0.00006758 -3 -Lattice="2.2651689052581787 -2.2651689052581787 2.2651689052581787 3.451251268386841 3.451251268386841 0.0 -3.451251268386841 0.0 3.451251268386841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.324434280395508 pbc="T T T" -La 0.38557196 -0.38557196 3.83682466 0.00820699 -0.00390727 0.01040054 -La 1.87959588 1.57165527 1.87959743 -0.00800102 0.00694634 -0.01316893 -Au -0.00000052 0.00000052 0.00000104 -0.00020597 -0.00303907 0.00276838 -3 -Lattice="-1.838118314743042 1.838118314743042 -2.5995094776153564 1.8381177186965942 -1.8381177186965942 -2.599510431289673 -3.2052292823791504 -3.2052297592163086 2.5995099544525146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.95833683013916 pbc="T T T" -Tb -3.20523047 -3.20523000 -2.59950924 0.00109048 0.00259302 -0.00103552 -Au -2.12998796 -2.12998796 0.00000074 0.02693817 0.02387040 -0.00019249 -Au -1.07524347 -1.07524288 -2.59950924 -0.02802865 -0.02646343 0.00122800 -3 -Lattice="1.6780626773834229 -1.6780626773834229 1.6780626773834229 3.672314405441284 3.672314405441284 0.0 -3.672314405441284 0.0 3.672314405441284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.565891265869141 pbc="T T T" -Au 1.39934647 -1.39934647 1.39934647 0.00153871 0.00338850 -0.00314167 -Au 0.17332031 -0.17332031 3.84563470 -0.00471336 -0.00240848 0.00044192 -Kr 1.78345919 1.88885510 1.78345919 0.00317469 -0.00097995 0.00269975 -3 -Lattice="-1.8585033416748047 1.8585033416748047 -2.6284775733947754 1.858502745628357 -1.858502745628357 -2.628478527069092 -3.2503371238708496 -3.250337839126587 2.6284780502319336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.752179145812988 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 0.00108817 0.00032622 0.00043792 -Au -2.15017653 -2.15017653 0.00000000 0.00107120 0.00089757 0.00030240 -Au -1.10016119 -1.10016072 -2.62847805 -0.00215934 -0.00122379 -0.00074033 -2 -Lattice="2.8837296962738037 0.0 0.0 0.0 2.8837296962738037 0.0 0.0 0.0 2.8837296962738037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.767122268676758 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00241195 0.00314192 -0.00275002 -C 1.44186485 1.44186485 1.44186485 -0.00241193 -0.00314192 0.00275002 -2 -Lattice="3.610501766204834 -0.0 0.0 -0.0 3.610501766204834 0.0 -0.0 0.0 3.610501766204834" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.912830352783203 pbc="T T T" -Ce 1.80525088 1.80525088 1.80525088 0.00155309 0.00057406 0.00093330 -Au 0.00000000 0.00000000 0.00000000 -0.00155306 -0.00057407 -0.00093330 -3 -Lattice="-1.6491161584854126 1.6491161584854126 -1.3452024459838867 1.6491161584854126 -1.6491161584854126 -1.3452024459838867 -8.088129997253418 -8.088129997253418 1.3452024459838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4546356201171875 pbc="T T T" -Au -5.39208746 -5.39208746 0.00000000 0.00091695 0.00063299 -0.00052894 -He -2.50040412 -2.50040412 -1.34520245 0.00923600 0.00913225 -0.00003668 -He -0.19564098 -0.19564098 0.00000000 -0.01015295 -0.00976524 0.00056562 -2 -Lattice="3.5625076293945312 -0.0 0.0 -0.0 3.5625076293945312 -0.0 0.0 -0.0 3.5625076293945312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.581480026245117 pbc="T T T" -Pm 1.78125381 1.78125381 1.78125381 0.00025848 0.00049801 0.00185885 -Au 0.00000000 0.00000000 0.00000000 -0.00025849 -0.00049801 -0.00185886 -3 -Lattice="3.8736412525177 0.0 0.0 0.0 3.8736412525177 -0.0 -1.93682062625885 -1.93682062625885 6.9785966873168945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.976243019104004 pbc="T T T" -Sr 0.00000000 0.00000000 5.21221590 -0.00083186 0.00527645 -0.24268888 -Sr 1.93682063 1.93682063 1.76638114 0.00318372 -0.00335041 0.23976548 -Au 0.00000000 0.00000000 0.00000000 -0.00235188 -0.00192604 0.00292342 -3 -Lattice="2.7540407180786133 -0.0 0.0 0.0 2.7540407180786133 0.0 -1.3770203590393066 -1.3770203590393066 6.305694103240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81353759765625 pbc="T T T" -Re 1.37702036 1.37702036 2.10189795 -0.00212533 -0.00137134 0.00119617 -Au 0.00000000 0.00000000 0.07675861 0.00023130 0.00130429 -0.00088829 -Au 0.00000000 0.00000000 4.12703705 0.00189403 0.00006714 -0.00030792 -3 -Lattice="-1.452926516532898 1.452926516532898 -1.6426246166229248 1.452926516532898 -1.452926516532898 -1.6426246166229248 -4.485830783843994 -4.485830783843994 1.6426246166229248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.574804306030273 pbc="T T T" -V -1.43056965 -1.43056965 -1.64262331 0.00039542 -0.00010192 -0.00019721 -V -0.06470657 -0.06470657 0.00000132 0.00146374 0.00010762 -0.00175607 -Au -2.99055338 -2.99055338 0.00000132 -0.00185915 -0.00000569 0.00195333 -3 -Lattice="-1.8065769672393799 1.8065769672393799 -2.5547468662261963 1.8065763711929321 -1.8065763711929321 -2.5547475814819336 -3.1237051486968994 -3.1237058639526367 2.5547471046447754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.29751205444336 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 0.00296713 0.00277551 -0.00187857 -Au -2.09027815 -2.09027815 0.00000000 -0.00798300 -0.00671213 -0.00025124 -Au -1.03342772 -1.03342712 -2.55474710 0.00501587 0.00393661 0.00212980 -3 -Lattice="1.452082872390747 -1.452082872390747 1.452082872390747 5.163588047027588 5.163588047027588 -0.0 -5.163588047027588 -0.0 5.163588047027588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.9686260223388672 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00272821 0.00216482 0.00535546 -He -0.99515462 0.99515462 4.16843367 -0.00021182 -0.00702012 -0.00590142 -He 2.44723749 2.71635056 2.44723749 0.00294003 0.00485530 0.00054596 -3 -Lattice="-1.8505889177322388 1.8505889177322388 -2.6193830966949463 1.850588321685791 -1.850588321685791 -2.6193838119506836 -2.9880716800689697 -2.988072156906128 2.6193833351135254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.238335609436035 pbc="T T T" -Sn 0.00000000 0.00000000 0.00000000 0.00350348 0.00024232 0.00011573 -Au -1.98351204 -1.98351204 0.00000000 -0.00002056 0.00191267 -0.00055798 -Au -1.00456011 -1.00455964 -2.61938334 -0.00348290 -0.00215498 0.00044225 -3 -Lattice="3.5391063690185547 -0.0 0.0 0.0 3.5391063690185547 -0.0 -1.7695531845092773 -1.7695531845092773 6.161986827850342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.197786331176758 pbc="T T T" -Y 0.00000000 0.00000000 4.41094780 0.00007907 -0.00214212 0.02903220 -Y 1.76955318 1.76955318 1.75103927 0.00075225 0.00035658 -0.02318870 -Au 0.00000000 0.00000000 0.00000000 -0.00083131 0.00178554 -0.00584348 -3 -Lattice="3.158799886703491 0.0 0.0 -0.0 3.158799886703491 0.0 -1.5793999433517456 -1.5793999433517456 4.7512898445129395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.937758445739746 pbc="T T T" -Zn 1.57939982 1.57939982 1.58376324 0.00046412 0.00114453 -0.00189051 -Au 0.00000000 0.00000000 0.12075121 -0.00021902 -0.00165239 0.02733615 -Au 0.00000000 0.00000000 3.04677534 -0.00024509 0.00050786 -0.02544565 -2 -Lattice="-1.3549245595932007 1.3549245595932007 -1.9177111387252808 1.3549250364303589 -1.3549250364303589 -1.917710542678833 -2.5904006958007812 -2.5904006958007812 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.541972160339355 pbc="T T T" -Fe 0.00000000 0.00000000 0.00000000 -0.00097682 0.00248794 0.00058033 -Au -1.29520011 -1.29520047 -1.91771090 0.00097683 -0.00248794 -0.00058036 -3 -Lattice="1.6147440671920776 -1.6147440671920776 1.6147440671920776 3.2353527545928955 3.2353527545928955 -0.0 -3.2353527545928955 0.0 3.2353527545928955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.111346244812012 pbc="T T T" -Ag 1.61669922 1.61865354 1.61669922 0.00126454 0.00032333 0.00081263 -Au 4.82635880 1.64434671 1.59100592 0.00550668 -0.00756620 0.00832182 -Au 0.02178386 -0.02178386 3.25713658 -0.00677122 0.00724286 -0.00913445 -2 -Lattice="-1.6753804683685303 1.6753804683685303 -2.3693485260009766 1.675381064414978 -1.675381064414978 -2.3693478107452393 -2.298556327819824 -2.298556327819824 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.4725799560546875 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 0.00041181 -0.00058498 0.00017364 -Au -1.14927793 -1.14927840 -2.36934805 -0.00041180 0.00058498 -0.00017364 -2 -Lattice="3.357696056365967 -0.0 0.0 -0.0 3.357696056365967 -0.0 0.0 -0.0 3.357696056365967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.51443862915039 pbc="T T T" -Hf 1.67884803 1.67884803 1.67884803 0.00025037 -0.00015608 0.00071060 -Au 0.00000000 0.00000000 0.00000000 -0.00025037 0.00015609 -0.00071060 -3 -Lattice="-1.5410417318344116 1.5410417318344116 -1.6290842294692993 1.5410417318344116 -1.5410417318344116 -1.6290842294692993 -4.796670436859131 -4.796670436859131 1.6290842294692993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.123865127563477 pbc="T T T" -W -1.56461990 -1.56461990 -1.62908316 -0.00120097 -0.00258345 0.00214096 -W -0.03426834 -0.03426834 0.00000110 -0.00059270 0.00051001 -0.00020976 -Au -3.19777918 -3.19777918 0.00000110 0.00179363 0.00207343 -0.00193123 -3 -Lattice="-1.6989036798477173 1.6989036798477173 -2.4030089378356934 1.698903203010559 -1.698903203010559 -2.4030096530914307 -3.537882089614868 -3.5378825664520264 2.4030094146728516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.122983932495117 pbc="T T T" -Eu -1.00445020 -1.00444973 -2.40300870 -0.00222444 -0.00292863 -0.00274662 -Eu -3.71272516 -3.71272469 -2.40300870 0.00499603 0.00293225 0.00186965 -Au -2.35858750 -2.35858750 0.00000068 -0.00277160 -0.00000363 0.00087696 -3 -Lattice="3.4631857872009277 -3.4631857872009277 3.4631857872009277 2.2312381267547607 2.2312381267547607 -0.0 -2.2312381267547607 0.0 2.2312381267547607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.83657455444336 pbc="T T T" -Ga 1.59231973 -1.59231973 3.82355928 -0.01239184 0.01063022 -0.01219532 -Ga 1.87086511 0.36037302 1.87086654 0.01280171 -0.01259749 0.01293192 -Au -0.00000046 0.00000046 0.00000092 -0.00040988 0.00196728 -0.00073661 -2 -Lattice="3.1447641849517822 0.0 0.0 0.0 3.1447641849517822 0.0 0.0 0.0 3.1447641849517822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.561195373535156 pbc="T T T" -Re 1.57238209 1.57238209 1.57238209 -0.00064636 0.00296441 0.00278775 -Au 0.00000000 0.00000000 0.00000000 0.00064637 -0.00296437 -0.00278773 -3 -Lattice="1.6441609859466553 -1.6441609859466553 1.6441609859466553 3.302891254425049 3.302891254425049 -0.0 -3.302891254425049 -0.0 3.302891254425049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.244731903076172 pbc="T T T" -Zr 1.64901817 1.65387416 1.64901781 -0.00336442 0.00049747 -0.00230070 -Au 4.67302608 1.93275750 1.37013447 0.00088901 -0.00127755 0.00127250 -Au 0.26917139 -0.26917025 3.57206225 0.00247544 0.00078017 0.00102816 -3 -Lattice="2.8177831172943115 -0.0 0.0 -0.0 2.8177831172943115 0.0 -1.4088915586471558 -1.4088915586471558 5.5406975746154785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.501188278198242 pbc="T T T" -Au 0.00000000 0.00000000 0.09133926 -0.00226632 0.00098484 0.00691083 -Au 0.00000000 0.00000000 3.60245991 0.00254408 -0.00275984 -0.00946990 -F 1.40889156 1.40889156 1.84689963 -0.00027775 0.00177500 0.00255901 -3 -Lattice="-1.6058130264282227 1.6058130264282227 -2.2710914611816406 1.6058125495910645 -1.6058125495910645 -2.271092176437378 -4.079813480377197 -4.0798139572143555 2.2710916996002197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.652568817138672 pbc="T T T" -Hf -1.39904368 -1.39904320 -2.27109122 0.00271640 0.00258722 0.00124400 -Hf -4.04070759 -4.04070711 -2.27109122 -0.00182879 -0.00247964 -0.00003044 -Au -2.71987557 -2.71987557 0.00000064 -0.00088758 -0.00010759 -0.00121357 -2 -Lattice="3.6544582843780518 -0.0 -0.0 -0.0 3.6544582843780518 0.0 -0.0 0.0 3.6544582843780518" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.424162864685059 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00056877 0.00019869 -0.00052510 -I 1.82722914 1.82722914 1.82722914 0.00056879 -0.00019872 0.00052512 -3 -Lattice="-1.4243149757385254 1.4243149757385254 -2.0091495513916016 1.4243144989013672 -1.4243144989013672 -2.0091500282287598 -4.369226932525635 -4.369227409362793 2.0091497898101807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.556909561157227 pbc="T T T" -Ag -1.45176423 -1.45176387 -2.00914931 0.00767641 0.00816078 -0.00013462 -Ag -0.00464445 -0.00464445 0.00000057 -0.00896569 -0.00816923 0.00154324 -Au -2.91281772 -2.91281772 0.00000057 0.00128926 0.00000845 -0.00140861 -2 -Lattice="-1.5323001146316528 1.5323001146316528 -2.167024850845337 1.5322996377944946 -1.5322996377944946 -2.167025566101074 -2.167085886001587 -2.167085886001587 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.267942428588867 pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 0.00032543 -0.00064757 0.00035087 -Au -1.08354318 -1.08354270 -2.16702533 -0.00032545 0.00064758 -0.00035085 -3 -Lattice="-1.6898010969161987 1.6898010969161987 -1.3771897554397583 1.6898010969161987 -1.6898010969161987 -1.3771897554397583 -5.176647186279297 -5.176647186279297 1.3771897554397583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94097137451172 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 0.00262425 0.00227498 0.00161223 -Au -3.47318697 -3.47318697 0.00000000 -0.00057906 -0.00172751 0.00057126 -Au -1.70346034 -1.70346034 -1.37718976 -0.00204511 -0.00054744 -0.00218346 -3 -Lattice="2.365544557571411 -2.365544557571411 2.365544557571411 2.1167681217193604 2.1167681217193604 -0.0 -2.1167681217193604 -0.0 2.1167681217193604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.871618270874023 pbc="T T T" -B 0.47718310 -0.47718310 2.59395242 -0.00286338 -0.00076410 -0.00044366 -B 1.88836181 0.22840627 1.88836300 0.00348387 0.00024758 0.00358424 -Au 0.00000013 -0.00000013 0.00000138 -0.00062050 0.00051653 -0.00314063 -3 -Lattice="-1.7825311422348022 1.7825311422348022 -2.520826816558838 1.7825305461883545 -1.7825305461883545 -2.520827531814575 -4.200436115264893 -4.200436592102051 2.520827054977417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.956230163574219 pbc="T T T" -Yb -1.62676096 -1.62676036 -2.52082634 -0.01202965 -0.01033041 0.00026723 -Yb -3.97382092 -3.97382045 -2.52082634 0.01172706 0.01471463 -0.00123753 -Au -2.80029058 -2.80029058 0.00000071 0.00030257 -0.00438421 0.00097027 -3 -Lattice="-1.810742974281311 1.810742974281311 -2.560533046722412 1.8107423782348633 -1.8107423782348633 -2.5605337619781494 -4.570852756500244 -4.570853233337402 2.5605335235595703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.755483627319336 pbc="T T T" -Ca -1.83990335 -1.83990288 -2.56053281 -0.00288356 -0.00390736 -0.00074788 -Ca -4.25457001 -4.25456905 -2.56053281 0.00245366 0.00294518 -0.00005564 -Au -3.04723644 -3.04723644 0.00000072 0.00042989 0.00096218 0.00080352 -3 -Lattice="3.4795687198638916 -0.0 0.0 0.0 3.4795687198638916 -0.0 -1.7397843599319458 -1.7397843599319458 4.9050188064575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.358223915100098 pbc="T T T" -Gd 0.00000000 0.00000000 3.10432816 -0.00229382 0.00018940 -0.00362188 -Gd 1.73978436 1.73978436 1.80069065 0.00256946 0.00068035 0.00554174 -Au 0.00000000 0.00000000 0.00000000 -0.00027564 -0.00086975 -0.00191986 -3 -Lattice="-1.696162462234497 1.696162462234497 -1.3848161697387695 1.696162462234497 -1.696162462234497 -1.3848161697387695 -5.130928993225098 -5.130928993225098 1.3848161697387695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.628095626831055 pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 -0.00015328 0.00192322 -0.00104406 -Au -3.44025946 -3.44025946 0.00000000 0.00422511 0.00179483 0.00179768 -Au -1.69066978 -1.69066978 -1.38481617 -0.00407185 -0.00371814 -0.00075360 -3 -Lattice="3.750371217727661 0.0 0.0 0.0 3.750371217727661 0.0 -1.8751856088638306 -1.8751856088638306 5.701221942901611" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.096829414367676 pbc="T T T" -K 1.87518561 1.87518561 1.90040779 0.00112380 0.00010372 0.00263213 -Au 1.87518561 1.87518561 4.95411110 -0.00218785 -0.00126846 0.00493275 -Au 0.00000000 0.00000000 4.54792643 0.00106405 0.00116474 -0.00756489 -3 -Lattice="3.6188509464263916 -0.0 -0.0 0.0 3.6188509464263916 -0.0 -1.8094254732131958 -1.8094254732131958 5.62257719039917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.685266494750977 pbc="T T T" -Er 0.00000000 0.00000000 4.02841234 -0.00102595 -0.00072216 0.00130353 -Er 1.80942547 1.80942547 1.59416509 -0.00041152 0.00189447 -0.00562721 -Au 0.00000000 0.00000000 0.00000000 0.00143747 -0.00117231 0.00432366 -2 -Lattice="3.3368587493896484 0.0 -0.0 -0.0 3.3368587493896484 -0.0 -0.0 -0.0 3.3368587493896484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.653247833251953 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00120311 -0.00031107 -0.00018339 -Se 1.66842937 1.66842937 1.66842937 -0.00120309 0.00031108 0.00018338 -3 -Lattice="1.6988457441329956 -1.6988457441329956 1.6988457441329956 3.33650541305542 3.33650541305542 0.0 -3.33650541305542 -0.0 3.33650541305542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.606096267700195 pbc="T T T" -Cd 0.08766381 -0.08766381 3.42416835 0.00047478 0.00126687 -0.00238115 -Cd 1.61118257 1.72532284 1.61118162 -0.00113899 -0.00107192 0.00139756 -Au 0.00000030 -0.00000030 -0.00000060 0.00066421 -0.00019494 0.00098359 -3 -Lattice="1.8710426092147827 -1.8710426092147827 1.8710426092147827 3.3103747367858887 3.3103747367858887 -0.0 -3.3103747367858887 -0.0 3.3103747367858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.648405075073242 pbc="T T T" -Ho 1.72713959 1.58323514 1.72713923 0.00035105 -0.00063103 0.00094705 -Au 1.55920291 -1.55920291 1.55920255 -0.00027065 0.00025911 0.00077685 -Au 0.45574403 -0.45574403 3.76611853 -0.00008039 0.00037193 -0.00172391 -3 -Lattice="2.182584524154663 -2.182584524154663 2.182584524154663 3.4072842597961426 3.4072842597961426 0.0 -3.4072842597961426 -0.0 3.4072842597961426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.843546867370605 pbc="T T T" -Y 0.46036604 -0.46036604 3.86764908 -0.00246890 -0.00173239 -0.00319310 -Y 1.72221923 1.68506491 1.72221816 0.00276904 0.00426956 0.00502121 -Au 0.00000038 -0.00000038 -0.00000075 -0.00030015 -0.00253719 -0.00182811 -3 -Lattice="-1.7745084762573242 1.7745084762573242 -2.5106005668640137 1.7745078802108765 -1.7745078802108765 -2.51060152053833 -2.926567554473877 -2.926568031311035 2.510601043701172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.562469482421875 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 0.00031776 -0.00063609 0.00005128 -Au -1.94770408 -1.94770408 0.00000000 0.00188695 0.00451894 0.00034877 -Au -0.97886384 -0.97886330 -2.51060104 -0.00220471 -0.00388285 -0.00040006 -2 -Lattice="-2.0478906631469727 2.0478906631469727 -1.3973697423934937 2.0478906631469727 -2.0478906631469727 -1.3973697423934937 -3.1206037998199463 -3.1206037998199463 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.297767639160156 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 0.00080290 -0.00441480 0.00082050 -Au -1.56030190 -1.56030190 -1.39736974 -0.00080290 0.00441481 -0.00082049 -3 -Lattice="2.052380323410034 -2.052380323410034 2.052380323410034 3.411673069000244 3.411673069000244 0.0 -3.411673069000244 0.0 3.411673069000244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.496566772460938 pbc="T T T" -Yb 0.32497543 -0.32497543 3.73664713 0.00808284 -0.01032051 0.01659493 -Yb 1.72740591 1.68426728 1.72740436 -0.00996525 0.00822726 -0.01028970 -Au 0.00000052 -0.00000052 -0.00000104 0.00188239 0.00209325 -0.00630526 -2 -Lattice="3.029667854309082 -0.0 -0.0 -0.0 3.029667854309082 0.0 0.0 -0.0 3.029667854309082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8623027801513672 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00179935 -0.00026627 -0.00061884 -He 1.51483393 1.51483393 1.51483393 0.00179931 0.00026633 0.00061885 -2 -Lattice="3.543505907058716 -0.0 -0.0 -0.0 3.543505907058716 0.0 0.0 0.0 3.543505907058716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.720024108886719 pbc="T T T" -Gd 1.77175295 1.77175295 1.77175295 -0.00088618 0.00131133 0.00014211 -Au 0.00000000 0.00000000 0.00000000 0.00088619 -0.00131133 -0.00014211 -3 -Lattice="-2.1497271060943604 2.1497271060943604 -1.705487608909607 2.1497271060943604 -2.1497271060943604 -1.705487608909607 -3.334416151046753 -3.334416151046753 1.705487608909607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.918635368347168 pbc="T T T" -Au -2.22294331 -2.22294331 0.00000000 -0.00189432 -0.00089011 -0.00002993 -F -1.37152970 -1.37152970 -1.70548761 -0.00275660 0.00211254 -0.00005203 -F -3.07435679 -3.07435679 -1.70548761 0.00465095 -0.00122245 0.00008198 -3 -Lattice="1.5752041339874268 -1.5752041339874268 1.5752041339874268 3.043574810028076 3.043574810028076 -0.0 -3.043574810028076 -0.0 3.043574810028076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.055621147155762 pbc="T T T" -Li -0.08438208 0.08438208 2.95919371 0.00235499 -0.00234993 0.00408479 -Li 1.65958548 1.38398933 1.65958655 -0.00344370 0.00326224 -0.00111100 -Au -0.00000037 0.00000037 0.00000074 0.00108873 -0.00091232 -0.00297378 -3 -Lattice="-1.418214201927185 1.418214201927185 -2.0064444541931152 1.4182137250900269 -1.4182137250900269 -2.0064449310302734 -3.876620054244995 -3.8766205310821533 2.0064446926116943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.811169624328613 pbc="T T T" -Ni 1.41821373 -1.41821373 -2.00644445 -0.00035791 -0.00054401 -0.00234487 -Au -2.67999959 -2.67999959 0.00000057 -0.00178592 -0.00074452 0.00271649 -Au -1.19662082 -1.19662046 -2.00644398 0.00214387 0.00128853 -0.00037166 -3 -Lattice="-1.6320316791534424 1.6320316791534424 -2.3079607486724854 1.6320312023162842 -1.6320312023162842 -2.3079614639282227 -2.9683661460876465 -2.9683666229248047 2.3079612255096436" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.647043228149414 pbc="T T T" -Mn -1.33633471 -4.60039759 -0.00000036 -0.00018040 0.00204162 0.00140526 -Au -2.01332951 -2.01332951 0.00000000 0.00146657 0.00229810 0.00104348 -Au -0.95503646 -0.95503598 -2.30796123 -0.00128618 -0.00433969 -0.00244877 -3 -Lattice="3.4117424488067627 -0.0 0.0 -0.0 3.4117424488067627 -0.0 -1.7058712244033813 -1.7058712244033813 4.220223903656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.267730712890625 pbc="T T T" -Ti 1.70587122 1.70587122 1.40674090 -0.00283337 0.00221717 -0.00243607 -Au 0.00000000 0.00000000 0.01228715 0.00017210 -0.00001587 -0.00565408 -Au 0.00000000 0.00000000 2.80119467 0.00266125 -0.00220127 0.00809015 -2 -Lattice="-1.673998475074768 1.673998475074768 -1.35629141330719 1.673998475074768 -1.673998475074768 -1.35629141330719 -3.4389519691467285 -3.4389519691467285 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.163623809814453 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 -0.00038733 -0.00208835 0.00264968 -Au -1.71947598 -1.71947598 -1.35629141 0.00038733 0.00208833 -0.00264961 -3 -Lattice="1.808781385421753 -1.808781385421753 1.808781385421753 3.3714895248413086 3.3714895248413086 0.0 -3.3714895248413086 0.0 3.3714895248413086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.917296409606934 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 -0.00112710 0.00074037 -0.00263672 -Au -0.21943910 0.21943910 3.15205050 -0.00127988 0.00005184 0.00063639 -Au 2.02822065 1.34326899 2.02822065 0.00240697 -0.00079222 0.00200032 -3 -Lattice="-1.761574625968933 1.761574625968933 -2.490960121154785 1.7615740299224854 -1.7615740299224854 -2.4909610748291016 -3.0618350505828857 -3.061835527420044 2.4909605979919434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.372329711914062 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 0.00143042 0.00113786 0.00035470 -Au -2.03460979 -2.03460979 0.00000000 0.00400194 0.00467080 0.00242281 -Au -1.02722573 -1.02722526 -2.49096060 -0.00543237 -0.00580865 -0.00277751 -2 -Lattice="3.9225802421569824 0.0 0.0 0.0 3.9225802421569824 0.0 0.0 0.0 3.9225802421569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3346076011657715 pbc="T T T" -Ba 1.96129012 1.96129012 1.96129012 -0.00089602 0.00062014 -0.00070918 -Au 0.00000000 0.00000000 0.00000000 0.00089603 -0.00062013 0.00070919 -3 -Lattice="3.318849802017212 -3.318849802017212 3.318849802017212 2.5203328132629395 2.5203328132629395 -0.0 -2.5203328132629395 0.0 2.5203328132629395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.907693862915039 pbc="T T T" -Pm 1.20223975 -1.20223975 3.72257352 0.01001981 0.00251530 0.00407783 -Pm 2.11660910 0.40372354 2.11661029 -0.00483902 -0.00222260 -0.00262126 -Au -0.00000038 0.00000038 0.00000076 -0.00518078 -0.00029270 -0.00145658 -3 -Lattice="-2.5255038738250732 2.5255038738250732 -2.1412856578826904 2.5255038738250732 -2.5255038738250732 -2.1412856578826904 -5.061509132385254 -5.061509132385254 2.1412856578826904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.791128158569336 pbc="T T T" -Au -3.37434006 -3.37434006 0.00000000 0.00102871 -0.02616058 0.00917379 -N -2.95175290 -2.95175290 -2.14128566 -0.35135856 -0.34275427 -0.01242318 -N -3.79692721 -3.79692721 -2.14128566 0.35032985 0.36891484 0.00324939 -3 -Lattice="-1.8225162029266357 1.8225162029266357 -2.5773961544036865 1.822515606880188 -1.822515606880188 -2.577396869659424 -3.1779537200927734 -3.1779541969299316 2.5773963928222656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.161473274230957 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 -0.00002006 0.00058882 0.00048488 -Au -2.11467576 -2.11467576 0.00000000 0.00019268 -0.00044237 0.00219568 -Au -1.06327856 -1.06327796 -2.57739639 -0.00017261 -0.00014646 -0.00268054 -2 -Lattice="3.474151849746704 0.0 0.0 0.0 3.474151849746704 0.0 0.0 0.0 3.474151849746704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.7203755378723145 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00025450 -0.00035271 0.00009354 -Br 1.73707592 1.73707592 1.73707592 0.00025450 0.00035270 -0.00009355 -3 -Lattice="2.6027541160583496 -2.602754592895508 2.6027541160583496 2.3167614936828613 2.3167617321014404 -3.010000000358559e-07 -2.3167617321014404 -8.300000331473711e-08 2.3167617321014404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.324166297912598 pbc="T T T" -Au -2.18149996 -0.13526314 2.45202613 0.01253735 -0.01405388 0.01054583 -Au 0.82765114 -0.82765311 3.14441562 -0.01061019 0.01378827 -0.01499671 -C 1.63983762 0.67692232 1.63984048 -0.00192721 0.00026557 0.00445085 -3 -Lattice="-1.3797614574432373 1.3797614574432373 -1.951758861541748 1.3797610998153687 -1.3797610998153687 -1.9517594575881958 -4.19345760345459 -4.193458080291748 1.9517590999603271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.577993392944336 pbc="T T T" -Ir -1.31540918 -1.31540871 -1.95175862 -0.00627820 -0.00400323 -0.00026361 -Ir -0.08241141 -0.08241141 0.00000055 0.00430312 0.00537579 -0.00043142 -Au -2.79563904 -2.79563904 0.00000055 0.00197511 -0.00137256 0.00069509 -3 -Lattice="1.6120423078536987 -1.6120423078536987 1.6120423078536987 3.0207574367523193 3.0207574367523193 -0.0 -3.0207574367523193 0.0 3.0207574367523193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.390947341918945 pbc="T T T" -Au 0.11171414 -0.11171414 0.11171414 0.00373512 -0.00201830 -0.00266115 -Au -0.04393806 0.04393806 2.97681952 0.00036760 -0.00037351 0.00206859 -F 1.54426682 1.47649074 1.54426682 -0.00410271 0.00239182 0.00059255 -2 -Lattice="-1.7914718389511108 1.7914718389511108 -2.5335123538970947 1.791471242904663 -1.791471242904663 -2.533513069152832 -2.5335161685943604 -2.5335161685943604 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.11877155303955 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 -0.00047820 -0.00229834 -0.00032986 -Au -1.26675832 -1.26675773 -2.53351283 0.00047821 0.00229834 0.00032986 -3 -Lattice="-1.671749234199524 1.671749234199524 -1.3636226654052734 1.671749234199524 -1.671749234199524 -1.3636226654052734 -8.166679382324219 -8.166679382324219 1.3636226654052734" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.148341655731201 pbc="T T T" -Au -5.03584194 -5.03584194 0.00000000 -0.00150762 -0.00136699 -0.00063609 -Au -3.13083792 -3.13083792 -1.36362267 0.00150761 0.00136700 0.00063608 -He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.549760103225708 0.0 -0.0 0.0 3.549760103225708 -0.0 -1.774880051612854 -1.774880051612854 4.138229846954346" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.563318252563477 pbc="T T T" -Ge 1.77488005 1.77488005 1.37941027 -0.00159306 -0.00071263 -0.00115620 -Au 1.77488005 1.77488005 4.13361311 0.00036191 0.00023961 -0.00108519 -Au 0.00000000 0.00000000 2.76343703 0.00123115 0.00047302 0.00224139 -2 -Lattice="2.9969537258148193 -0.0 0.0 -0.0 2.9969537258148193 -0.0 -0.0 -0.0 2.9969537258148193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.702397346496582 pbc="T T T" -Co 1.49847686 1.49847686 1.49847686 -0.00181316 0.00011468 -0.00034871 -Au 0.00000000 0.00000000 0.00000000 0.00181316 -0.00011467 0.00034872 -3 -Lattice="1.5013304948806763 -1.5013304948806763 1.5013304948806763 3.280851364135742 3.280851364135742 0.0 -3.280851364135742 0.0 3.280851364135742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.541666984558105 pbc="T T T" -P -1.09361696 1.09361696 2.18723369 0.00003428 0.00233084 0.00376084 -P 2.59494781 0.68590349 2.59494710 0.00418908 0.00156907 0.00069492 -Au 1.50133073 1.77952063 4.78218126 -0.00422335 -0.00389990 -0.00445577 -3 -Lattice="1.9405277967453003 -1.9405277967453003 1.9405277967453003 3.377570390701294 3.377570390701294 -0.0 -3.377570390701294 -0.0 3.377570390701294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.377084732055664 pbc="T T T" -Er 0.16160107 -0.16160145 3.53917146 -0.00242599 -0.00218388 0.00200985 -Er 1.77892649 1.59864342 1.77892649 -0.00022322 0.00135962 -0.00154147 -Au -0.00000013 -0.00000026 -0.00000013 0.00264923 0.00082427 -0.00046838 -2 -Lattice="3.5139923095703125 -0.0 0.0 -0.0 3.5139923095703125 0.0 -0.0 0.0 3.5139923095703125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.987194061279297 pbc="T T T" -Tm 1.75699615 1.75699615 1.75699615 0.00030498 0.00051505 0.00063038 -Au 0.00000000 0.00000000 0.00000000 -0.00030499 -0.00051504 -0.00063039 -3 -Lattice="-1.8424972295761108 1.8424972295761108 -2.6056675910949707 1.842496633529663 -1.842496633529663 -2.605668306350708 -3.2242746353149414 -3.2242753505706787 2.60566782951355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.416501998901367 pbc="T T T" -Eu 0.00000000 0.00000000 0.00000000 0.00161007 0.00149358 -0.00154926 -Au -2.13476014 -2.13476014 0.00000000 -0.00019330 -0.00231120 0.00014035 -Au -1.08951509 -1.08951449 -2.60566783 -0.00141678 0.00081761 0.00140892 -3 -Lattice="1.8889254331588745 -1.8889254331588745 1.8889254331588745 3.3372833728790283 3.3372833728790283 -0.0 -3.3372833728790283 -0.0 3.3372833728790283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.974737167358398 pbc="T T T" -Ho 0.05130431 -0.05130473 3.38858771 -0.11589248 0.10685757 -0.10771190 -Ho 1.83762074 1.49966228 1.83762074 0.10829315 -0.10837789 0.10984623 -Au -0.00000014 -0.00000028 -0.00000014 0.00759933 0.00152032 -0.00213433 -3 -Lattice="2.8716189861297607 -2.8716189861297607 2.8716189861297607 2.2192182540893555 2.2192182540893555 -0.0 -2.2192182540893555 0.0 2.2192182540893555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.234796524047852 pbc="T T T" -Au 0.08919228 -0.08919228 0.08919228 0.00153026 -0.00057966 0.00443448 -Au 1.08548224 -1.08548224 3.30470061 0.00121452 0.00222127 -0.00306343 -O 1.69694638 0.52227187 1.69694638 -0.00274480 -0.00164164 -0.00137103 -3 -Lattice="-1.7234985828399658 1.7234985828399658 -2.4353322982788086 1.7234981060028076 -1.7234981060028076 -2.435333013534546 -3.275218963623047 -3.275219440460205 2.4353325366973877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.68369197845459 pbc="T T T" -Mg -1.16961563 -1.16961503 -2.43533182 0.00257808 0.00097089 -0.00145876 -Mg -3.19734406 -3.19734359 -2.43533182 -0.00052596 0.00015082 0.00054699 -Au -2.18347955 -2.18347955 0.00000069 -0.00205210 -0.00112170 0.00091176 -3 -Lattice="1.5705392360687256 -1.5705392360687256 1.5705392360687256 3.2426278591156006 3.2426278591156006 0.0 -3.2426278591156006 0.0 3.2426278591156006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.980291366577148 pbc="T T T" -Ti 1.60438943 1.63823867 1.60438943 0.00012189 0.00073472 -0.00041365 -Au 1.30878305 -1.30878282 1.30878305 -0.00065882 0.00016611 0.00103838 -Au 0.22790711 -0.22790682 3.47053480 0.00053696 -0.00090083 -0.00062473 -2 -Lattice="-1.4238096475601196 1.4238096475601196 -2.012455940246582 1.4238100051879883 -1.4238100051879883 -2.012455463409424 -2.8252854347229004 -2.8252854347229004 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.783595085144043 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00070843 0.00278318 -0.00030348 -Au -1.41264248 -1.41264296 -2.01245570 -0.00070842 -0.00278319 0.00030350 -3 -Lattice="1.5981547832489014 -1.5981547832489014 1.5981547832489014 2.8121109008789062 2.8121109008789062 0.0 -2.8121109008789062 -0.0 2.8121109008789062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.441741943359375 pbc="T T T" -Mn -0.13663924 0.13663924 2.67547297 -0.00230991 -0.00194513 -0.00144552 -Mn 1.73479319 1.07731783 1.73479450 0.00252160 0.00231498 0.00024123 -Au -0.00000043 0.00000043 0.00000086 -0.00021169 -0.00036983 0.00120432 -3 -Lattice="-1.3379888534545898 1.3379888534545898 -1.8913196325302124 1.3379884958267212 -1.3379884958267212 -1.8913202285766602 -3.771385431289673 -3.771385908126831 1.891319990158081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.96378517150879 pbc="T T T" -Mn -1.06678915 -1.06678867 -1.89131939 0.00612999 0.00594205 -0.00090312 -Mn -0.19034092 -0.19034092 0.00000053 -0.00695045 -0.00595561 0.00184888 -Au -2.51425767 -2.51425767 0.00000053 0.00082046 0.00001359 -0.00094572 -3 -Lattice="2.904222249984741 -0.0 0.0 -0.0 2.904222249984741 -0.0 -1.4521111249923706 -1.4521111249923706 4.833225727081299" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.677196502685547 pbc="T T T" -Au 0.00000000 0.00000000 0.16100661 -0.00026528 0.00316888 0.00209999 -Au 0.00000000 0.00000000 3.06114411 0.00156084 0.00010349 0.00021785 -O 1.45211112 1.45211112 1.61107540 -0.00129560 -0.00327237 -0.00231781 -3 -Lattice="3.3375258445739746 0.0 -0.0 0.0 3.3375258445739746 -0.0 -1.6687629222869873 -1.6687629222869873 4.205473899841309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.492061614990234 pbc="T T T" -V 1.66876292 1.66876292 1.40182459 -0.00077681 0.00072290 -0.00271026 -Au 0.00000000 0.00000000 0.02290308 -0.00103142 0.00064065 0.00402550 -Au 0.00000000 0.00000000 2.78074598 0.00180821 -0.00136355 -0.00131524 -2 -Lattice="3.1929590702056885 -0.0 0.0 0.0 3.1929590702056885 -0.0 0.0 -0.0 3.1929590702056885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.453185081481934 pbc="T T T" -W 1.59647954 1.59647954 1.59647954 0.00079032 -0.00234020 0.00114980 -Au 0.00000000 0.00000000 0.00000000 -0.00079033 0.00234023 -0.00114983 -3 -Lattice="1.7186297178268433 -1.7186297178268433 1.7186297178268433 3.261981725692749 3.261981725692749 -0.0 -3.261981725692749 -0.0 3.261981725692749" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.5304536819458 pbc="T T T" -Sc 1.66020417 1.60177743 1.66020417 -0.00122336 -0.00266055 -0.00398675 -Au 4.69417334 1.82978976 1.43219185 -0.00147438 0.00257573 0.00252100 -Au 0.34486461 -0.34486461 3.60684633 0.00269774 0.00008483 0.00146575 -3 -Lattice="3.665600061416626 -3.665600061416626 3.665600061416626 2.47835111618042 2.47835111618042 -0.0 -2.47835111618042 0.0 2.47835111618042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.97153377532959 pbc="T T T" -In 1.71092272 -1.71092272 4.18927622 -0.01029127 0.01002577 -0.00894812 -In 1.95467567 0.52367538 1.95467830 0.00952032 -0.00786829 0.01027268 -Au -0.00000088 0.00000088 0.00000175 0.00077096 -0.00215749 -0.00132455 -2 -Lattice="3.292210578918457 0.0 0.0 0.0 3.292210578918457 0.0 0.0 0.0 3.292210578918457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.325831413269043 pbc="T T T" -As 1.64610529 1.64610529 1.64610529 -0.00227422 0.00013314 0.00003652 -Au 0.00000000 0.00000000 0.00000000 0.00227422 -0.00013315 -0.00003652 -2 -Lattice="-1.4024732112884521 1.4024732112884521 -1.9832805395126343 1.4024735689163208 -1.4024735689163208 -1.9832799434661865 -2.441856622695923 -2.441856622695923 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.865669250488281 pbc="T T T" -Ni 0.00000000 0.00000000 0.00000000 0.00028094 0.00149095 -0.00167926 -Au -1.22092807 -1.22092843 -1.98328030 -0.00028095 -0.00149095 0.00167925 -3 -Lattice="-1.651246428489685 1.651246428489685 -2.335137367248535 1.6512459516525269 -1.6512459516525269 -2.3351380825042725 -4.049095630645752 -4.04909610748291 2.3351376056671143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.019535064697266 pbc="T T T" -Sc -1.49537802 -1.49537754 -2.33513689 0.00012359 0.00270830 -0.00165351 -Sc -3.90341640 -3.90341568 -2.33513689 -0.00373658 -0.00519105 0.00247391 -Au -2.69939685 -2.69939685 0.00000066 0.00361300 0.00248276 -0.00082040 -2 -Lattice="-1.7627934217453003 1.7627934217453003 -2.4929730892181396 1.7627928256988525 -1.7627928256988525 -2.492973804473877 -2.4929723739624023 -2.4929723739624023 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.215815544128418 pbc="T T T" -Ho 0.00000000 0.00000000 0.00000000 0.00152168 -0.00089492 0.00043479 -Au -1.24648643 -1.24648583 -2.49297357 -0.00152168 0.00089492 -0.00043479 -2 -Lattice="3.481081962585449 0.0 -0.0 0.0 3.481081962585449 -0.0 -0.0 -0.0 3.481081962585449" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.077966690063477 pbc="T T T" -Sn 1.74054098 1.74054098 1.74054098 -0.00035901 -0.00214073 -0.00131153 -Au 0.00000000 0.00000000 0.00000000 0.00035902 0.00214072 0.00131153 -3 -Lattice="1.5527136325836182 -1.5527136325836182 1.5527136325836182 3.0981104373931885 3.0981104373931885 -0.0 -3.0981104373931885 0.0 3.0981104373931885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.29143524169922 pbc="T T T" -Rh -0.25634614 0.25634614 2.84176373 -0.00050824 0.00275440 0.00192831 -Rh 1.80906081 1.28904963 1.80906034 -0.00037343 -0.00258421 0.00042890 -Au -1.54539633 -1.55271423 4.65082407 0.00088166 -0.00017019 -0.00235721 -2 -Lattice="-1.7850315570831299 1.7850315570831299 -2.5244216918945312 1.7850310802459717 -1.7850310802459717 -2.5244226455688477 -2.524343967437744 -2.524343967437744 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.979520797729492 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 0.00042296 0.00069003 0.00118502 -Au -1.26217234 -1.26217175 -2.52442217 -0.00042295 -0.00069003 -0.00118502 -3 -Lattice="2.7423207759857178 -0.0 -0.0 0.0 2.7423207759857178 0.0 -1.3711603879928589 -1.3711603879928589 5.850072860717773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.797094345092773 pbc="T T T" -Rh 0.00000000 0.00000000 3.79377604 0.00051520 0.00168972 0.00775631 -Rh 1.37116039 1.37116039 2.05629683 -0.00005520 0.00040453 -0.00957295 -Au 0.00000000 0.00000000 0.00000000 -0.00045997 -0.00209424 0.00181669 -3 -Lattice="1.47584068775177 -1.47584068775177 1.47584068775177 4.673266410827637 4.673266410827637 -0.0 -4.673266410827637 -0.0 4.673266410827637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.066805839538574 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.04674275 0.00107288 -0.05008289 -Ne -0.46952659 0.46952659 4.20373964 -0.05147996 0.03758744 -0.00767011 -Ne 1.94536734 2.72789884 1.94536734 0.00473722 -0.03866033 0.05775300 -2 -Lattice="-2.0535876750946045 2.0535876750946045 -1.3482540845870972 2.0535876750946045 -2.0535876750946045 -1.3482540845870972 -2.056630849838257 -2.056630849838257 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.749281883239746 pbc="T T T" -H 0.00000000 0.00000000 0.00000000 -0.00144281 -0.00206872 -0.00176273 -Au -1.02831542 -1.02831542 -1.34825408 0.00144282 0.00206873 0.00176272 -2 -Lattice="-2.552730083465576 2.552730083465576 -1.4754992723464966 2.552730083465576 -2.552730083465576 -1.4754992723464966 -2.0974955558776855 -2.0974955558776855 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.333990097045898 pbc="T T T" -Au -1.04874778 -1.04874778 -1.47550023 -0.00049118 0.00021948 0.00185307 -C 0.00000000 0.00000000 -0.00000095 0.00049119 -0.00021950 -0.00185303 -3 -Lattice="2.755668878555298 -0.0 0.0 0.0 2.755668878555298 0.0 -1.377834439277649 -1.377834439277649 5.8129472732543945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.357309341430664 pbc="T T T" -Fe 1.37783444 1.37783444 1.93764913 -0.00112052 -0.00056851 0.00047694 -Au 0.00000000 0.00000000 0.13959698 -0.00140785 0.00044088 -0.01829243 -Au 0.00000000 0.00000000 3.73570132 0.00252840 0.00012759 0.01781547 -2 -Lattice="3.005443811416626 0.0 0.0 0.0 3.005443811416626 0.0 0.0 0.0 3.005443811416626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.861309051513672 pbc="T T T" -Ni 1.50272191 1.50272191 1.50272191 -0.00106458 0.00095006 -0.00103271 -Au 0.00000000 0.00000000 0.00000000 0.00106458 -0.00095004 0.00103272 -3 -Lattice="1.8446979522705078 -1.8446979522705078 1.8446979522705078 3.324553966522217 3.324553966522217 0.0 -3.324553966522217 0.0 3.324553966522217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.028437614440918 pbc="T T T" -Tb 1.72308457 1.60147023 1.72308457 -0.00136697 0.00062351 0.00152960 -Au 1.53725123 -1.53725064 1.53725123 0.00246258 0.00078836 -0.00260001 -Au 0.42906171 -0.42906103 3.75361586 -0.00109557 -0.00141185 0.00107044 -3 -Lattice="-1.3847805261611938 1.3847805261611938 -1.9588686227798462 1.3847800493240356 -1.3847800493240356 -1.958869218826294 -4.474362850189209 -4.474363327026367 1.9588688611984253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.828815460205078 pbc="T T T" -Mo 0.00000000 0.00000000 0.00000000 -0.00034983 -0.00046957 0.00199520 -Au -3.03401399 -3.03401399 0.00000000 0.00734112 0.00774456 -0.00090065 -Au -1.44034958 -1.44034910 -1.95886886 -0.00699133 -0.00727493 -0.00109457 -3 -Lattice="3.3190412521362305 -3.3190412521362305 3.3190412521362305 2.244253635406494 2.244253635406494 0.0 -2.244253635406494 -0.0 2.244253635406494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.41135311126709 pbc="T T T" -Si 1.85443234 0.38982230 1.85443234 0.00274326 0.00198464 0.00129970 -Au 0.09005021 -0.09004933 0.09005021 -0.00731544 0.00097477 -0.00292510 -Au 1.37456071 -1.37455988 3.61881447 0.00457214 -0.00295940 0.00162541 -2 -Lattice="-1.7793668508529663 1.7793668508529663 -1.4124536514282227 1.7793668508529663 -1.7793668508529663 -1.4124536514282227 -2.724550724029541 -2.724550724029541 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.505860328674316 pbc="T T T" -Au -1.36227596 -1.36227596 -1.41245484 0.00116444 0.00222751 0.00478826 -F -0.00000060 -0.00000060 -0.00000119 -0.00116446 -0.00222751 -0.00478826 -2 -Lattice="3.556926727294922 -0.0 0.0 -0.0 3.556926727294922 0.0 0.0 0.0 3.556926727294922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.232789039611816 pbc="T T T" -Sm 1.77846336 1.77846336 1.77846336 0.00132535 -0.00088716 0.00117106 -Au 0.00000000 0.00000000 0.00000000 -0.00132537 0.00088716 -0.00117106 -3 -Lattice="3.4720423221588135 -0.0 -0.0 0.0 3.4720423221588135 0.0 -1.7360211610794067 -1.7360211610794067 4.44114875793457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.446571350097656 pbc="T T T" -Cd 1.73602116 1.73602116 1.48038268 -0.00042855 0.00177886 -0.00072785 -Au 0.00000000 0.00000000 -0.00095035 -0.00007105 -0.00126880 0.00819361 -Au 0.00000000 0.00000000 2.96171570 0.00049960 -0.00051006 -0.00746575 -3 -Lattice="1.6689788103103638 -1.6689788103103638 1.6689788103103638 3.2005720138549805 3.2005720138549805 0.0 -3.2005720138549805 0.0 3.2005720138549805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.647881507873535 pbc="T T T" -Mg 1.62318408 1.57738841 1.62318408 -0.00084669 -0.00003939 0.00134910 -Au 0.01715146 -0.01715117 0.01715146 -0.01359451 0.01070924 -0.00902915 -Au 0.02864450 -0.02864421 3.22921658 0.01444120 -0.01066983 0.00768004 -3 -Lattice="-1.9177387952804565 1.9177387952804565 -2.7086894512176514 1.9177381992340088 -1.9177381992340088 -2.7086904048919678 -3.2994232177734375 -3.2994236946105957 2.7086899280548096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.0712890625 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00164038 0.00076915 -0.00205609 -Au -2.18385267 -2.18385267 0.00000000 0.00344507 0.00253776 0.00102814 -Au -1.11557102 -1.11557043 -2.70868993 -0.00508547 -0.00330689 0.00102793 -2 -Lattice="-1.5173778533935547 1.5173778533935547 -2.1456291675567627 1.517378330230713 -1.517378330230713 -2.1456284523010254 -2.890428066253662 -2.890428066253662 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.652414321899414 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 -0.00062913 0.00031198 0.00021800 -Au -1.44521379 -1.44521427 -2.14562893 0.00062914 -0.00031199 -0.00021805 -3 -Lattice="-1.8446052074432373 1.8446052074432373 -2.664025068283081 1.8446046113967896 -1.8446046113967896 -2.6640260219573975 -3.0309858322143555 -3.0309863090515137 2.6640255451202393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.055755615234375 pbc="T T T" -Tl -2.02065825 -2.02065825 0.00000000 -0.00022179 0.00040465 -0.00189044 -Au -0.99077523 -0.99077463 -2.66402555 0.00447607 0.00376534 0.00054095 -Au -0.01955563 -0.01955563 0.00000000 -0.00425428 -0.00417000 0.00134948 -3 -Lattice="2.7727861404418945 -0.0 -0.0 -0.0 2.7727861404418945 0.0 -1.3863930702209473 -1.3863930702209473 7.241692543029785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.981110572814941 pbc="T T T" -As 0.00000000 0.00000000 4.99693489 -0.00095128 -0.00050621 -0.00072989 -As 1.38639307 1.38639307 2.24475813 -0.00001841 0.00041838 0.00228712 -Au 0.00000000 0.00000000 0.00000000 0.00096969 0.00008782 -0.00155718 -2 -Lattice="-2.4988725185394287 2.4988725185394287 -1.7368841171264648 2.4988725185394287 -2.4988725185394287 -1.7368841171264648 -2.4192380905151367 -2.4192380905151367 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.529061794281006 pbc="T T T" -Au -1.20961952 -1.20961952 -1.73688495 -0.00178218 0.00130626 -0.00275729 -S -0.00000042 -0.00000042 -0.00000085 0.00178219 -0.00130625 0.00275731 -3 -Lattice="1.8221242427825928 -1.8221242427825928 1.8221242427825928 3.3359453678131104 3.3359453678131104 0.0 -3.3359453678131104 -0.0 3.3359453678131104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.251602172851562 pbc="T T T" -Gd 1.71935749 1.61658943 1.71935713 -0.00054028 -0.00173755 0.00158737 -Au 1.51843834 -1.51843703 1.51843810 -0.00030616 0.00030064 -0.00186248 -Au 0.40645534 -0.40645397 3.74240041 0.00084645 0.00143691 0.00027511 -2 -Lattice="-1.78956937789917 1.78956937789917 -2.5308351516723633 1.7895689010620117 -1.7895689010620117 -2.5308358669281006 -2.5308375358581543 -2.5308375358581543 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.798832416534424 pbc="T T T" -Pb -1.26541877 -1.26541817 -2.53083467 -0.00021121 -0.00070856 -0.00018538 -Au 0.00000036 0.00000036 0.00000072 0.00021121 0.00070856 0.00018537 -3 -Lattice="-1.418533444404602 1.418533444404602 -2.0066633224487305 1.4185329675674438 -1.4185329675674438 -2.0066637992858887 -4.273374557495117 -4.273375034332275 2.0066635608673096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.589014053344727 pbc="T T T" -Pt 0.00000000 0.00000000 0.00000000 0.00147253 0.00082617 -0.00003455 -Au -2.86962867 -2.86962867 0.00000000 0.00286003 0.00017076 0.00108000 -Au -1.40374637 -1.40374589 -2.00666356 -0.00433256 -0.00099691 -0.00104545 -3 -Lattice="3.7203145027160645 0.0 0.0 0.0 3.7203145027160645 0.0 -1.8601572513580322 -1.8601572513580322 4.871598243713379" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.710336685180664 pbc="T T T" -Ce 0.00000000 0.00000000 3.15804482 -0.00026937 0.00094078 0.00074346 -Ce 1.86015725 1.86015725 1.71355331 -0.00043238 0.00146158 0.00105764 -Au 0.00000000 0.00000000 0.00000000 0.00070175 -0.00240235 -0.00180108 -3 -Lattice="1.915424108505249 -1.915424108505249 1.915424108505249 3.242128372192383 3.242128372192383 -0.0 -3.242128372192383 0.0 3.242128372192383" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.849952697753906 pbc="T T T" -Sc 0.28762987 -0.28762987 3.52975655 0.03798498 -0.03960127 0.03655276 -Sc 1.62779546 1.61433291 1.62779379 -0.04065011 0.04321683 -0.03746039 -Au 0.00000056 -0.00000056 -0.00000113 0.00266517 -0.00361554 0.00090765 -2 -Lattice="-1.3685698509216309 1.3685698509216309 -1.9354355335235596 1.3685702085494995 -1.3685702085494995 -1.9354349374771118 -3.020265817642212 -3.020265817642212 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.152077674865723 pbc="T T T" -W 0.00000000 0.00000000 0.00000000 0.00170226 0.00035166 0.00049030 -Au -1.51013267 -1.51013315 -1.93543530 -0.00170227 -0.00035167 -0.00049027 -2 -Lattice="-2.341174840927124 2.341174840927124 -1.867737889289856 2.341174840927124 -2.341174840927124 -1.867737889289856 -2.700000762939453 -2.700000762939453 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.311770439147949 pbc="T T T" -Au -1.35000038 -1.35000038 -1.86773908 0.00150916 0.00148685 0.00023827 -Br 0.00000000 0.00000000 -0.00000114 -0.00150916 -0.00148685 -0.00023828 -3 -Lattice="3.534705877304077 0.0 0.0 0.0 3.534705877304077 -0.0 -1.7673529386520386 -1.7673529386520386 4.3702239990234375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.285045623779297 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00009981 0.00085073 -0.00076709 -Au 0.00000000 0.00000000 2.89727020 -0.00028909 -0.00017013 -0.00841648 -Au 1.76735294 1.76735294 1.47295403 0.00018928 -0.00068060 0.00918355 -3 -Lattice="1.5726641416549683 -1.5726641416549683 1.5726641416549683 3.123490810394287 3.123490810394287 -0.0 -3.123490810394287 -0.0 3.123490810394287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.847219467163086 pbc="T T T" -Ir -0.25483131 0.25483131 2.86865997 -0.00004919 0.00416961 -0.00354081 -Ir 1.82749593 1.29599500 1.82749641 -0.00077886 -0.00309649 0.00046327 -Au 0.00000018 -0.00000018 0.00000073 0.00082806 -0.00107311 0.00307754 -3 -Lattice="1.6721440553665161 -1.6721440553665161 1.6721440553665161 4.604726791381836 4.604726791381836 -0.0 -4.604726791381836 -0.0 4.604726791381836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3900985717773438 pbc="T T T" -Ar -0.69883651 0.69883651 3.90589046 0.00006964 0.00001194 0.00034605 -Ar 2.37098122 2.23374534 2.37098169 0.00023966 -0.00108014 -0.00317196 -Au 0.00000035 -0.00000035 0.00000075 -0.00030929 0.00106817 0.00282589 -3 -Lattice="-1.6176897287368774 1.6176897287368774 -2.286954879760742 1.6176892518997192 -1.6176892518997192 -2.2869555950164795 -3.028404474258423 -3.028404951095581 2.2869551181793213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.99489688873291 pbc="T T T" -Li -1.06884325 -1.06884277 -2.28695440 0.00728859 0.01034941 -0.00160984 -Li -2.96903205 -2.96903133 -2.28695440 -0.00691912 -0.01076947 0.00181714 -Au -2.01893735 -2.01893735 0.00000065 -0.00036949 0.00042003 -0.00020733 -3 -Lattice="-1.449436068534851 1.449436068534851 -2.045647382736206 1.4494357109069824 -1.4494357109069824 -2.0456480979919434 -4.289841651916504 -4.289842128753662 2.0456478595733643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.617448806762695 pbc="T T T" -Nb 0.00000000 0.00000000 0.00000000 -0.00018788 -0.00049333 -0.00034750 -Au -2.89269686 -2.89269686 0.00000000 0.00058257 0.00047339 0.00014417 -Au -1.39714539 -1.39714491 -2.04564786 -0.00039467 0.00001994 0.00020333 -3 -Lattice="-1.3209401369094849 1.3209401369094849 -1.8686186075210571 1.3209397792816162 -1.3209397792816162 -1.8686192035675049 -3.756469964981079 -3.7564704418182373 1.8686188459396362" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.212202072143555 pbc="T T T" -Co -1.11931181 -1.11931133 -1.86861837 0.00206207 0.00411160 -0.00078605 -Co -0.13284393 -0.13284393 0.00000053 -0.00157000 -0.00226617 0.00053762 -Au -2.50431275 -2.50431275 0.00000053 -0.00049208 -0.00184542 0.00024848 -3 -Lattice="1.481228232383728 -1.481228232383728 1.481228232383728 3.104381799697876 3.104381799697876 0.0 -3.104381799697876 0.0 3.104381799697876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.90088653564453 pbc="T T T" -V -0.10875270 0.10875270 2.99562788 0.02861595 -0.02719014 0.03078727 -V 1.58998322 1.51439857 1.58998191 -0.02830925 0.02777788 -0.03078185 -Au 1.48122942 1.62315249 4.58560991 -0.00030661 -0.00058782 -0.00000547 -3 -Lattice="-1.8448495864868164 1.8448495864868164 -2.608947277069092 1.8448491096496582 -1.8448491096496582 -2.608947992324829 -3.2289535999298096 -3.228954315185547 2.608947515487671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.714777946472168 pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 0.00129169 0.00052798 0.00088216 -Au -2.13733268 -2.13733268 0.00000000 0.00353701 0.00612210 0.00039200 -Au -1.09162164 -1.09162104 -2.60894752 -0.00482870 -0.00665009 -0.00127416 -3 -Lattice="-1.9229696989059448 1.9229696989059448 -2.719480514526367 1.922969102859497 -1.922969102859497 -2.7194814682006836 -3.8710713386535645 -3.8710718154907227 2.7194809913635254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.489660263061523 pbc="T T T" -La -1.39501250 -1.39501190 -2.71948028 0.00291426 0.00472333 0.00071769 -La -3.76641655 -3.76641607 -2.71948028 -0.00155670 -0.00320326 0.00001083 -Au -2.58071423 -2.58071423 0.00000077 -0.00135756 -0.00152007 -0.00072854 -3 -Lattice="-1.7913509607315063 1.7913509607315063 -2.53330135345459 1.7913504838943481 -1.7913504838943481 -2.533302068710327 -3.44046688079834 -3.440467357635498 2.533301591873169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.853924751281738 pbc="T T T" -Bi -2.29364371 -2.29364371 0.00000000 0.00105097 0.00052126 -0.00064142 -Au -1.04358649 -1.04358590 -2.53330159 0.00044104 -0.00046889 0.00072243 -Au -0.10323401 -0.10323401 0.00000000 -0.00149201 -0.00005233 -0.00008101 -3 -Lattice="-1.9418286085128784 1.9418286085128784 -2.7461190223693848 1.9418280124664307 -1.9418280124664307 -2.746119976043701 -3.1323206424713135 -3.132321357727051 2.746119499206543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.851478576660156 pbc="T T T" -Tb -1.18024850 -1.18024790 -2.74611878 -0.00371404 -0.00784077 -0.00225621 -Tb -2.99617887 -2.99617815 -2.74611878 0.00549474 0.00672083 0.00086210 -Au -2.08821344 -2.08821344 0.00000078 -0.00178069 0.00111994 0.00139410 -2 -Lattice="2.9259090423583984 0.0 -0.0 -0.0 2.9259090423583984 0.0 -0.0 0.0 2.9259090423583984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.256681442260742 pbc="T T T" -Be 1.46295452 1.46295452 1.46295452 0.00084670 -0.00027999 0.00005652 -Au 0.00000000 0.00000000 0.00000000 -0.00084670 0.00028001 -0.00005651 -3 -Lattice="1.5305083990097046 -1.5305083990097046 1.5305083990097046 3.2112720012664795 3.2112720012664795 -0.0 -3.2112720012664795 0.0 3.2112720012664795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.402814865112305 pbc="T T T" -V 1.58059406 1.63067925 1.58059406 -0.00021122 0.00018061 -0.00299977 -Au 1.30625248 -1.30625105 1.30625248 -0.02890323 0.03011563 -0.02924234 -Au 0.17417216 -0.17417084 3.38544416 0.02911447 -0.03029630 0.03224212 -3 -Lattice="1.8188151121139526 -1.8188151121139526 1.8188151121139526 3.4352147579193115 3.4352147579193115 0.0 -3.4352147579193115 -0.0 3.4352147579193115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.632899284362793 pbc="T T T" -Pr -0.07601745 0.07601745 3.35919809 -0.14654216 0.15249248 -0.14134085 -Pr 1.89483202 1.54038286 1.89483273 0.14106540 -0.15207604 0.14993544 -Au -0.00000026 0.00000026 0.00000053 0.00547676 -0.00041646 -0.00859458 -3 -Lattice="-1.8390449285507202 1.8390449285507202 -2.5993926525115967 1.8390443325042725 -1.8390443325042725 -2.599393606185913 -3.209265947341919 -3.209266424179077 2.599393129348755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.804706573486328 pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 0.00110586 0.00030078 0.00006796 -Au -2.11472344 -2.11472344 0.00000000 0.00162563 0.00193308 -0.00091610 -Au -1.09454298 -1.09454238 -2.59939313 -0.00273146 -0.00223386 0.00084815 -3 -Lattice="3.8035244941711426 -0.0 -0.0 -0.0 3.8035244941711426 -0.0 -1.9017622470855713 -1.9017622470855713 6.0666823387146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.937519073486328 pbc="T T T" -Cs 1.90176225 1.90176225 2.02222800 -0.00114256 0.00014719 -0.00057115 -Au 1.90176225 1.90176225 5.20061874 -0.00112437 -0.00192108 0.00416956 -Au 0.00000000 0.00000000 4.91051960 0.00226693 0.00177387 -0.00359842 -3 -Lattice="2.6694905757904053 -2.6694905757904053 2.6694905757904053 2.83223557472229 2.83223557472229 0.0 -2.83223557472229 0.0 2.83223557472229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.162840843200684 pbc="T T T" -Sb 1.83390951 0.99832743 1.83390951 0.00252961 -0.00012288 0.00045227 -Au 2.65238428 -2.65238285 2.65238428 0.02156086 -0.02520019 0.02470373 -Au 0.85268980 -0.85268843 3.68492532 -0.02409047 0.02532307 -0.02515601 -3 -Lattice="2.8959803581237793 -0.0 -0.0 -0.0 2.8959803581237793 -0.0 -1.4479901790618896 -1.4479901790618896 6.06656551361084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.617034912109375 pbc="T T T" -Nb 1.44799018 1.44799018 2.02218866 0.00088675 0.00061079 -0.00030021 -Au 0.00000000 0.00000000 0.04637355 -0.00078613 0.00026726 0.00060135 -Au 0.00000000 0.00000000 3.99800396 -0.00010062 -0.00087804 -0.00030112 -3 -Lattice="1.5275959968566895 -1.5275959968566895 1.5275959968566895 3.1742472648620605 3.1742472648620605 -0.0 -3.1742472648620605 -0.0 3.1742472648620605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.999914169311523 pbc="T T T" -Cr 1.56728125 1.60696578 1.56728125 -0.00196274 -0.00123982 -0.00185321 -Au -3.27537513 0.10112745 3.07311964 0.00288289 -0.00105053 -0.00046080 -Au 0.06144291 -0.06144320 3.23569036 -0.00092012 0.00229032 0.00231401 -2 -Lattice="-1.7684136629104614 1.7684136629104614 -2.500885009765625 1.7684130668640137 -1.7684130668640137 -2.5008857250213623 -2.5008955001831055 -2.5008955001831055 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.49953842163086 pbc="T T T" -Tb 0.00000000 0.00000000 0.00000000 0.00264974 -0.00249753 -0.00096192 -Au -1.25044799 -1.25044751 -2.50088525 -0.00264973 0.00249753 0.00096192 -2 -Lattice="-1.773103952407837 1.773103952407837 -1.3574583530426025 1.773103952407837 -1.773103952407837 -1.3574583530426025 -3.391801118850708 -3.391801118850708 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.707335472106934 pbc="T T T" -P 0.00000000 0.00000000 0.00000000 -0.00021595 -0.00553269 0.00034744 -Au -1.69590068 -1.69590068 -1.35745835 0.00021595 0.00553269 -0.00034748 -3 -Lattice="1.7529476881027222 -1.7529476881027222 1.7529476881027222 3.246156930923462 3.246156930923462 -0.0 -3.246156930923462 0.0 3.246156930923462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.42944049835205 pbc="T T T" -Mg 0.17354541 -0.17354541 3.41970181 -0.00531680 0.00263085 -0.00721876 -Mg 1.57940280 1.66675425 1.57940209 0.00409137 -0.00476848 0.00928990 -Au 0.00000021 -0.00000021 -0.00000041 0.00122543 0.00213763 -0.00207112 -3 -Lattice="-1.4917176961898804 1.4917176961898804 -2.1191229820251465 1.4917172193527222 -1.4917172193527222 -2.119123697280884 -3.750620126724243 -3.7506206035614014 2.1191234588623047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.937956809997559 pbc="T T T" -Zn 1.49171722 -1.49171722 -2.11912322 -0.00132066 -0.00183429 -0.00116515 -Au -2.58659983 -2.58659983 0.00000060 0.00164683 0.00175418 0.00038556 -Au -1.16402090 -1.16402042 -2.11912274 -0.00032616 0.00008010 0.00077961 -2 -Lattice="3.2545833587646484 0.0 -0.0 0.0 3.2545833587646484 -0.0 -0.0 -0.0 3.2545833587646484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.836972236633301 pbc="T T T" -Mg 1.62729168 1.62729168 1.62729168 0.00074750 0.00085717 -0.00082787 -Au 0.00000000 0.00000000 0.00000000 -0.00074750 -0.00085717 0.00082787 -2 -Lattice="3.5706210136413574 -0.0 0.0 0.0 3.5706210136413574 -0.0 -0.0 -0.0 3.5706210136413574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.978448867797852 pbc="T T T" -Nd 1.78531051 1.78531051 1.78531051 0.00020395 0.00179168 0.00156952 -Au 0.00000000 0.00000000 0.00000000 -0.00020395 -0.00179168 -0.00156952 -3 -Lattice="3.6205101013183594 -0.0 -0.0 0.0 3.6205101013183594 -0.0 -1.8102550506591797 -1.8102550506591797 6.465970993041992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.75755786895752 pbc="T T T" -Ca 0.00000000 0.00000000 4.75878811 0.00057942 -0.00173543 0.00724196 -Ca 1.81025505 1.81025505 1.70718312 -0.00117036 0.00162358 -0.00766967 -Au 1.81025505 -1.81025505 6.46597099 0.00059095 0.00011186 0.00042771 -3 -Lattice="3.462786912918091 0.0 -0.0 0.0 3.462786912918091 -0.0 -1.7313934564590454 -1.7313934564590454 4.192018985748291" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.48302173614502 pbc="T T T" -Ga 1.73139346 1.73139346 1.39734042 -0.00196848 -0.00078229 -0.00110102 -Au 1.73139346 1.73139346 4.21099567 0.00146353 -0.00076606 -0.00145186 -Au 0.00000000 0.00000000 2.77570415 0.00050495 0.00154835 0.00255291 -3 -Lattice="3.164182186126709 -0.0 0.0 0.0 3.164182186126709 -0.0 -1.5820910930633545 -1.5820910930633545 10.27684211730957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.5564689636230469 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00020440 -0.00007256 -0.00033969 -Kr 0.00000000 0.00000000 6.92974997 -0.00014816 -0.00030597 0.00123912 -Kr 1.58209109 1.58209109 3.34709191 0.00035259 0.00037855 -0.00089944 -2 -Lattice="-1.7387815713882446 1.7387815713882446 -2.4590063095092773 1.7387809753417969 -1.7387809753417969 -2.4590072631835938 -2.4590096473693848 -2.4590096473693848 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.495696067810059 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 0.00221471 -0.00343499 -0.00018237 -Au -1.22950518 -1.22950459 -2.45900679 -0.00221474 0.00343498 0.00018239 -2 -Lattice="3.5478434562683105 0.0 -0.0 0.0 3.5478434562683105 -0.0 0.0 -0.0 3.5478434562683105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.480182647705078 pbc="T T T" -Y 1.77392173 1.77392173 1.77392173 -0.00145188 -0.00015246 0.00129484 -Au 0.00000000 0.00000000 0.00000000 0.00145189 0.00015247 -0.00129484 -3 -Lattice="-1.8502037525177002 1.8502037525177002 -2.6165781021118164 1.850203275680542 -1.850203275680542 -2.6165788173675537 -3.2444846630096436 -3.2444851398468018 2.6165783405303955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.559168815612793 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 0.00221212 0.00179523 -0.00056993 -Au -2.14582467 -2.14582467 0.00000000 -0.00048966 0.00043610 0.00086311 -Au -1.09866035 -1.09865975 -2.61657834 -0.00172244 -0.00223134 -0.00029318 -3 -Lattice="2.799785614013672 0.0 -0.0 0.0 2.799785614013672 -0.0 -1.399892807006836 -1.399892807006836 6.948530673980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.840080261230469 pbc="T T T" -Au 1.39989281 1.39989281 6.87040091 -0.00010495 0.00060860 -0.00135576 -Au 0.00000000 0.00000000 4.71048403 -0.00029758 -0.00198587 -0.00003858 -Se 1.39989281 1.39989281 2.31617689 0.00040254 0.00137725 0.00139433 -3 -Lattice="-1.4900168180465698 1.4900168180465698 -2.1047818660736084 1.4900163412094116 -1.4900163412094116 -2.1047825813293457 -4.322227954864502 -4.32222843170166 2.1047821044921875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.291327476501465 pbc="T T T" -Hg -2.88148475 -2.88148475 0.00000000 -0.00043804 0.00008977 0.00025601 -Au -1.41439104 -1.41439056 -2.10478210 0.00050795 -0.00144174 0.00054028 -Au -0.02635051 -0.02635051 0.00000000 -0.00006992 0.00135195 -0.00079629 -2 -Lattice="-1.371961236000061 1.371961236000061 -1.9410487413406372 1.3719615936279297 -1.3719615936279297 -1.9410481452941895 -2.5215327739715576 -2.5215327739715576 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.74519157409668 pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00041641 0.00082774 -0.00097246 -Au -1.26076627 -1.26076663 -1.94104838 -0.00041641 -0.00082772 0.00097246 -3 -Lattice="2.089003324508667 -2.089003324508667 2.089003324508667 3.3353166580200195 3.3353166580200195 0.0 -3.3353166580200195 0.0 3.3353166580200195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.207530975341797 pbc="T T T" -La 1.80810714 1.52720940 1.80810666 0.00192150 -0.00056370 0.00277773 -Au 1.74083686 -1.74083686 1.74083650 -0.00017769 0.00118959 -0.00076350 -Au 0.62906402 -0.62906402 3.96438026 -0.00174384 -0.00062591 -0.00201422 -1 -Lattice="1.6196575164794922 1.6196575164794922 1.6196575164794922 1.6196575164794922 -1.6196575164794922 -1.6196575164794922 -1.6196575164794922 1.6196575164794922 -1.6196575164794922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.879330635070801 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.3268826007843018 0.0 0.0 0.0 3.3268826007843018 0.0 0.0 0.0 3.3268826007843018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.077295303344727 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00119898 -0.00084722 -0.00050306 -Cl 1.66344130 1.66344130 1.66344130 -0.00119899 0.00084722 0.00050306 -2 -Lattice="3.317502737045288 0.0 0.0 0.0 3.317502737045288 0.0 0.0 0.0 3.317502737045288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.472698211669922 pbc="T T T" -Cd 1.65875137 1.65875137 1.65875137 0.00008211 -0.00020158 0.00002667 -Au 0.00000000 0.00000000 0.00000000 -0.00008212 0.00020158 -0.00002667 -3 -Lattice="3.245447874069214 0.0 -0.0 0.0 3.245447874069214 0.0 -1.622723937034607 -1.622723937034607 6.278832912445068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.890854835510254 pbc="T T T" -In 0.00000000 0.00000000 4.40197659 0.00034379 0.00026081 -0.01715223 -In 1.62272406 1.62272406 1.87685621 -0.00134734 -0.00152022 0.01872726 -Au 0.00000000 0.00000000 0.00000000 0.00100355 0.00125941 -0.00157506 -2 -Lattice="-1.4227426052093506 1.4227426052093506 -2.012091875076294 1.4227430820465088 -1.4227430820465088 -2.0120911598205566 -2.95613694190979 -2.95613694190979 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.513275146484375 pbc="T T T" -Nb 0.00000000 0.00000000 0.00000000 0.00063746 0.00125888 0.00026458 -Au -1.47806823 -1.47806871 -2.01209164 -0.00063747 -0.00125888 -0.00026459 -2 -Lattice="-1.7888498306274414 1.7888498306274414 -2.529815912246704 1.7888493537902832 -1.7888493537902832 -2.5298166275024414 -2.5298149585723877 -2.5298149585723877 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.950056552886963 pbc="T T T" -Bi -1.26490736 -1.26490688 -2.52981567 0.00119649 -0.00127733 -0.00057651 -Au 0.00000036 0.00000036 0.00000072 -0.00119649 0.00127734 0.00057651 -2 -Lattice="3.5202019214630127 0.0 0.0 0.0 3.5202019214630127 -0.0 0.0 -0.0 3.5202019214630127" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.089059829711914 pbc="T T T" -Er 1.76010096 1.76010096 1.76010096 0.00065442 0.00348429 0.00093410 -Au 0.00000000 0.00000000 0.00000000 -0.00065442 -0.00348428 -0.00093410 -3 -Lattice="1.5348697900772095 -1.5348697900772095 1.5348697900772095 3.1397902965545654 3.1397902965545654 -0.0 -3.1397902965545654 -0.0 3.1397902965545654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.404942512512207 pbc="T T T" -Mn 1.55822039 1.58157051 1.55822039 -0.00209887 -0.00011320 0.00310006 -Au -0.02084806 0.02084861 -0.02084806 0.00265559 -0.00343262 0.00185226 -Au -0.00250147 0.00250202 3.13728881 -0.00055676 0.00354583 -0.00495230 -3 -Lattice="1.5868760347366333 -1.5868760347366333 1.5868760347366333 3.3909828662872314 3.3909828662872314 -0.0 -3.3909828662872314 -0.0 3.3909828662872314" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.472976684570312 pbc="T T T" -As 1.65928638 1.73169589 1.65928638 0.00470479 -0.00069415 0.00059891 -Au 0.52895880 2.86202335 3.91994166 -0.00156776 0.00240759 0.00077943 -Au -0.60136884 0.60136825 2.78961396 -0.00313704 -0.00171344 -0.00137834 -2 -Lattice="-1.3872536420822144 1.3872536420822144 -1.9618735313415527 1.3872541189193726 -1.3872541189193726 -1.961872935295105 -2.779468297958374 -2.779468297958374 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.598055839538574 pbc="T T T" -Rh -4.16672087 -1.39221358 -1.96187294 0.00060231 0.00053942 -0.00051102 -Au -1.38973284 -1.38973331 -1.96187270 -0.00060230 -0.00053941 0.00051099 -3 -Lattice="1.80565345287323 -1.80565345287323 1.80565345287323 4.408823013305664 4.408823013305664 -0.0 -4.408823013305664 -0.0 4.408823013305664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.1382980346679688 pbc="T T T" -Au 0.00000000 4.40882349 4.40882349 0.00245479 -0.00137221 0.00183129 -Kr -0.11830592 0.11830627 4.29051733 0.01083837 -0.00945147 0.01017343 -Kr 1.92395937 2.48486376 1.92395973 -0.01329313 0.01082367 -0.01200470 -3 -Lattice="3.28767728805542 -3.28767728805542 3.28767728805542 2.6966240406036377 2.6966240406036377 -0.0 -2.6966240406036377 0.0 2.6966240406036377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.497674942016602 pbc="T T T" -Sn 1.40494525 -1.40494525 4.10157061 0.10445768 -0.10395017 0.10642748 -Sn 1.88273120 0.81389278 1.88273239 -0.10534471 0.10334784 -0.10588014 -Au -0.00000041 0.00000041 0.00000082 0.00088703 0.00060233 -0.00054732 -3 -Lattice="3.8224639892578125 -0.0 0.0 0.0 3.8224639892578125 -0.0 -1.9112319946289062 -1.9112319946289062 4.600022792816162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.357873916625977 pbc="T T T" -Dy 0.00000000 0.00000000 3.21786427 0.00353276 -0.00287842 -0.01399393 -Dy 1.91123199 1.91123199 1.38215828 -0.00218238 0.00284769 0.01362419 -Au 0.00000000 0.00000000 0.00000000 -0.00135039 0.00003074 0.00036974 -3 -Lattice="1.5143078565597534 -1.5143078565597534 1.5143078565597534 2.9453036785125732 2.9453036785125732 -0.0 -2.9453036785125732 -0.0 2.9453036785125732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.05070686340332 pbc="T T T" -Cr -0.22354653 0.22354653 2.72175646 -0.00053361 0.00081104 0.00202854 -Cr 1.73785472 1.20744884 1.73785424 -0.00236060 0.00225345 0.00378074 -Au 0.00000017 -0.00000017 -0.00000035 0.00289421 -0.00306453 -0.00580925 -2 -Lattice="3.5780110359191895 0.0 0.0 0.0 3.5780110359191895 0.0 0.0 0.0 3.5780110359191895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9515252113342285 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 -0.00000447 -0.00091936 0.00023973 -Au 1.78900552 1.78900552 1.78900552 0.00000447 0.00091937 -0.00023973 -3 -Lattice="-1.5731465816497803 1.5731465816497803 -2.2281787395477295 1.573146104812622 -1.573146104812622 -2.228179454803467 -4.3591742515563965 -4.359174728393555 2.2281789779663086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.40787124633789 pbc="T T T" -Te 0.00000000 0.00000000 0.00000000 0.00038635 -0.00087822 0.00031476 -Au -2.80790281 -2.80790281 0.00000000 -0.00704788 -0.00493290 0.00006790 -Au -1.55127192 -1.55127144 -2.22817898 0.00666155 0.00581113 -0.00038265 -3 -Lattice="2.586582899093628 -2.586582899093628 2.586582899093628 3.2346391677856445 3.2346391677856445 -0.0 -3.2346391677856445 -0.0 3.2346391677856445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.708839416503906 pbc="T T T" -Pb 0.16701728 -0.16701728 0.16701728 -0.00321102 0.00217442 -0.00351971 -Pb 0.47915947 -0.47915947 3.71379876 0.00331615 -0.00419347 0.00458086 -Au 1.94040799 1.29423130 1.94040799 -0.00010513 0.00201903 -0.00106114 -3 -Lattice="1.5769175291061401 -1.5769175291061401 1.5769175291061401 2.811662435531616 2.811662435531616 0.0 -2.811662435531616 0.0 2.811662435531616" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.86078453063965 pbc="T T T" -Fe -0.14788996 0.14788996 2.66377234 0.00047155 0.00074375 -0.00190275 -Fe 1.72480750 1.08685493 1.72480750 0.00041681 -0.00117653 -0.00111604 -Au 0.00000000 0.00000000 0.00000000 -0.00088833 0.00043279 0.00301880 -3 -Lattice="3.5041184425354004 0.0 -0.0 0.0 3.5041184425354004 -0.0 -1.7520592212677002 -1.7520592212677002 4.344610214233398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.180965423583984 pbc="T T T" -Sc 1.75205922 1.75205922 1.44820356 0.00004221 0.00009334 -0.00154324 -Au 0.00000000 0.00000000 0.02701759 0.00065702 0.00103427 -0.00439099 -Au 0.00000000 0.00000000 2.86938953 -0.00069924 -0.00112761 0.00593423 -3 -Lattice="-1.391880989074707 1.391880989074707 -1.9684062004089355 1.3918805122375488 -1.3918805122375488 -1.9684067964553833 -4.187186241149902 -4.1871867179870605 1.9684065580368042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.88180923461914 pbc="T T T" -Pd -1.37093735 -1.37093687 -1.96840596 -0.00825075 -0.00624392 -0.00028222 -Pd -0.02479258 -0.02479258 0.00000056 0.00787624 0.00683832 0.00157918 -Au -2.79145789 -2.79145789 0.00000056 0.00037451 -0.00059439 -0.00129695 -3 -Lattice="1.792266607284546 -1.792266607284546 1.792266607284546 3.3523778915405273 3.3523778915405273 -0.0 -3.3523778915405273 -0.0 3.3523778915405273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.867193222045898 pbc="T T T" -Sm 1.71488154 1.63749552 1.71488154 0.00074099 0.00070891 0.00133313 -Au 1.49355567 -1.49355638 1.49355567 0.00132881 0.00035318 -0.00210141 -Au 0.37609622 -0.37609696 3.72847414 -0.00206981 -0.00106211 0.00076828 -2 -Lattice="3.8635053634643555 0.0 -0.0 0.0 3.8635053634643555 0.0 -0.0 0.0 3.8635053634643555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.200523853302002 pbc="T T T" -K 1.93175268 1.93175268 1.93175268 0.00056702 -0.00108569 -0.00024259 -Au 0.00000000 0.00000000 0.00000000 -0.00056701 0.00108569 0.00024259 -3 -Lattice="2.7887446880340576 -0.0 0.0 0.0 2.7887446880340576 0.0 -1.3943723440170288 -1.3943723440170288 5.8163909912109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.454504013061523 pbc="T T T" -Tc 0.00000000 0.00000000 3.71350336 0.00019575 0.00104293 0.01336737 -Tc 1.39437234 1.39437234 2.10288763 -0.00093694 -0.00017779 -0.01416077 -Au 0.00000000 0.00000000 0.00000000 0.00074119 -0.00086516 0.00079342 -2 -Lattice="-1.8532265424728394 1.8532265424728394 -1.5126646757125854 1.8532265424728394 -1.8532265424728394 -1.5126646757125854 -5.004558563232422 -5.004558563232422 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.267070770263672 pbc="T T T" -Au -2.50228000 -2.50228000 -1.51266468 -0.00151111 -0.00110763 -0.00032945 -Kr -5.00455952 -5.00455952 0.00000000 0.00151111 0.00110763 0.00032943 -3 -Lattice="-1.4270894527435303 1.4270894527435303 -2.010748863220215 1.427088975906372 -1.427088975906372 -2.010749578475952 -4.387397289276123 -4.387397766113281 2.010749340057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.236458778381348 pbc="T T T" -Ag 0.00000000 0.00000000 0.00000000 -0.00008900 -0.00064114 0.00052372 -Au -2.93499708 -2.93499708 0.00000000 -0.00027789 -0.00085679 0.00060155 -Au -1.45240068 -1.45240021 -2.01074934 0.00036690 0.00149791 -0.00112528 -3 -Lattice="3.007441997528076 -3.007441997528076 3.007441997528076 2.7743468284606934 2.7743468284606934 0.0 -2.7743468284606934 0.0 2.7743468284606934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.787890434265137 pbc="T T T" -Au 5.71307278 -0.16437811 2.93872547 0.00289842 -0.00197843 0.00204355 -Au 1.14889657 -1.14889550 3.92324305 -0.00712018 0.00327688 -0.00207654 -I 1.92726386 0.84708416 1.92726326 0.00422177 -0.00129849 0.00003298 -3 -Lattice="-1.515769600868225 1.515769600868225 -2.145465612411499 1.515769600868225 -1.515769600868225 -2.145465612411499 -4.007218837738037 -4.007218837738037 2.145465612411499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.654535293579102 pbc="T T T" -Ga -1.38587546 -1.38587546 -2.14546442 -0.00854994 -0.00611579 -0.00140607 -Ga -3.95708370 -3.95708370 -2.14546442 0.00837761 0.00782692 0.00124896 -Au -2.67147970 -2.67147970 0.00000132 0.00017232 -0.00171112 0.00015711 -3 -Lattice="2.611950397491455 -0.0 -0.0 -0.0 2.611950397491455 -0.0 -1.3059751987457275 -1.3059751987457275 11.28141975402832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.110363006591797 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00022574 0.00136759 0.00295919 -He 0.00000000 0.00000000 7.30895901 0.00009499 -0.00087793 0.01438646 -He 1.30597520 1.30597520 3.97246051 -0.00032073 -0.00048966 -0.01734564 -3 -Lattice="1.9526395797729492 -1.9526395797729492 1.9526395797729492 3.0190775394439697 3.0190775394439697 -0.0 -3.0190775394439697 -0.0 3.0190775394439697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.271697998046875 pbc="T T T" -Al 0.48603711 -0.48603711 3.50511599 -0.02304927 0.02110266 -0.02161931 -Al 1.46660161 1.55247605 1.46660292 0.02166701 -0.01954405 0.01911312 -Au -0.00000045 0.00000045 0.00000091 0.00138226 -0.00155861 0.00250619 -2 -Lattice="3.3480780124664307 -0.0 0.0 -0.0 3.3480780124664307 -0.0 -0.0 -0.0 3.3480780124664307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.376441955566406 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 -0.00042538 -0.00013649 -0.00068582 -Au 1.67403901 1.67403901 1.67403901 0.00042540 0.00013649 0.00068581 -3 -Lattice="2.8993842601776123 -0.0 -0.0 -0.0 2.8993842601776123 -0.0 -1.4496921300888062 -1.4496921300888062 5.570943355560303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.26511001586914 pbc="T T T" -Si 0.00000000 0.00000000 3.68917346 -0.00208191 0.00142237 -0.00101185 -Si 1.44969213 1.44969213 1.88177013 0.00061556 -0.00211124 0.00169808 -Au 0.00000000 0.00000000 0.00000000 0.00146634 0.00068888 -0.00068619 -3 -Lattice="2.619133949279785 -0.0 -0.0 -0.0 2.619133949279785 -0.0 -1.3095669746398926 -1.3095669746398926 5.4159111976623535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.494976043701172 pbc="T T T" -Fe 0.00000000 0.00000000 3.39212656 0.00167435 -0.00040518 0.00474283 -Fe 1.30956697 1.30956697 2.02378488 -0.00158378 -0.00138331 -0.00379461 -Au 0.00000000 0.00000000 0.00000000 -0.00009054 0.00178851 -0.00094813 -2 -Lattice="-1.9318159818649292 1.9318159818649292 -2.731999397277832 1.9318153858184814 -1.9318153858184814 -2.7320003509521484 -2.7319998741149902 -2.7319998741149902 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.201561450958252 pbc="T T T" -K 0.00000000 0.00000000 0.00000000 0.00066606 -0.00015773 0.00074564 -Au -1.36600029 -1.36599970 -2.73199987 -0.00066606 0.00015773 -0.00074566 -2 -Lattice="2.879589796066284 0.0 -0.0 0.0 2.879589796066284 -0.0 -0.0 -0.0 2.879589796066284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.414449691772461 pbc="T T T" -B 1.43979490 1.43979490 1.43979490 -0.00091662 -0.00175377 0.00150983 -Au 0.00000000 0.00000000 0.00000000 0.00091662 0.00175377 -0.00150984 -3 -Lattice="3.6781704425811768 0.0 -0.0 0.0 3.6781704425811768 -0.0 -1.8390852212905884 -1.8390852212905884 4.547675609588623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.166275024414062 pbc="T T T" -Gd 1.83908522 1.83908522 1.51589179 0.00019619 0.00035124 0.00077429 -Au 0.00000000 0.00000000 -0.01764230 0.00085694 -0.00217849 0.00161674 -Au 0.00000000 0.00000000 3.04942584 -0.00105312 0.00182725 -0.00239103 -3 -Lattice="-1.412419319152832 1.412419319152832 -1.9961915016174316 1.412419319152832 -1.412419319152832 -1.9961915016174316 -4.111898899078369 -4.111898899078369 1.9961915016174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.502944946289062 pbc="T T T" -Re -1.26670718 -1.26670718 -1.99618995 -0.01572190 -0.01701502 0.00025206 -Re -0.10392437 -0.10392437 0.00000151 0.01791721 0.01853456 -0.00069155 -Au -2.74126506 -2.74126506 0.00000151 -0.00219533 -0.00151960 0.00043945 -3 -Lattice="3.3408687114715576 -0.0 -0.0 0.0 3.3408687114715576 -0.0 -1.6704343557357788 -1.6704343557357788 5.113042831420898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.030525207519531 pbc="T T T" -Pm 0.00000000 0.00000000 3.09897399 -0.00071149 0.00173224 -0.00095087 -Pm 1.67043436 1.67043436 2.01406860 0.00138992 -0.00154391 0.00464038 -Au 0.00000000 0.00000000 0.00000000 -0.00067844 -0.00018832 -0.00368949 -2 -Lattice="-1.4241300821304321 1.4241300821304321 -2.0140247344970703 1.4241305589675903 -1.4241305589675903 -2.014024019241333 -2.9112651348114014 -2.9112651348114014 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.289346218109131 pbc="T T T" -Ag -1.42413008 1.42413008 -2.01402402 -0.00061839 -0.00061591 0.00089258 -Au -1.45563233 -1.45563269 -2.01402378 0.00061838 0.00061591 -0.00089258 -2 -Lattice="3.2895896434783936 0.0 0.0 0.0 3.2895896434783936 0.0 0.0 0.0 3.2895896434783936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.47400188446045 pbc="T T T" -Ge 1.64479482 1.64479482 1.64479482 -0.00030829 -0.00085901 -0.00020896 -Au 0.00000000 0.00000000 0.00000000 0.00030830 0.00085901 0.00020896 -3 -Lattice="3.509993553161621 0.0 -0.0 -0.0 3.509993553161621 0.0 -1.7549967765808105 -1.7549967765808105 5.474954605102539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.15048885345459 pbc="T T T" -Au 1.75499678 1.75499678 5.18580055 -0.00182994 -0.00128655 -0.26950344 -Au 0.00000000 0.00000000 3.93912292 0.00112844 0.00014253 0.26923394 -I 1.75499678 1.75499678 1.82498443 0.00070155 0.00114405 0.00026956 -3 -Lattice="3.6453189849853516 -0.0 0.0 0.0 3.6453189849853516 0.0 -1.8226594924926758 -1.8226594924926758 4.493191242218018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.159236907958984 pbc="T T T" -Yb 1.82265949 1.82265949 1.49772978 0.00080189 0.00237836 -0.00216904 -Au 0.00000000 0.00000000 -0.00573466 -0.00229407 -0.00437210 -0.00017127 -Au 0.00000000 0.00000000 3.00119424 0.00149218 0.00199374 0.00234033 -3 -Lattice="4.82974100112915 -4.82974100112915 4.82974100112915 3.3839304447174072 3.3839304447174072 0.0 -3.3839304447174072 0.0 3.3839304447174072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.931774616241455 pbc="T T T" -Rb 2.57719374 -2.57719374 5.96112204 0.00322643 -0.00284270 0.00050085 -Rb 2.25254869 1.13138187 2.25254607 -0.00123316 0.00271465 0.00114570 -Au 0.00000084 -0.00000084 -0.00000168 -0.00199327 0.00012805 -0.00164655 -3 -Lattice="3.689352035522461 -0.0 -0.0 -0.0 3.689352035522461 -0.0 -1.8446760177612305 -1.8446760177612305 4.567283630371094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.711877822875977 pbc="T T T" -Sm 1.84467614 1.84467614 1.52242744 -0.00021506 0.00099296 0.00054477 -Au 1.84467614 1.84467614 4.54783297 -0.00099276 0.00056276 -0.01688347 -Au 0.00000000 0.00000000 3.06430531 0.00120781 -0.00155571 0.01633871 -3 -Lattice="-1.7520498037338257 1.7520498037338257 -2.477774143218994 1.752049207687378 -1.752049207687378 -2.4777748584747314 -3.0720999240875244 -3.0721004009246826 2.4777743816375732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.18315315246582 pbc="T T T" -Sc -3.07210159 -3.07210207 2.47777367 0.00078995 0.00012244 0.00080004 -Au -2.06713772 -2.06713772 -0.00000070 0.00187050 0.00460769 -0.00244768 -Au -1.00496602 -1.00496554 -2.47777510 -0.00266046 -0.00473015 0.00164763 -3 -Lattice="1.5946403741836548 -1.5946403741836548 1.5946403741836548 3.1838905811309814 3.1838905811309814 0.0 -3.1838905811309814 0.0 3.1838905811309814" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.37150764465332 pbc="T T T" -Pd 1.59284353 1.59104598 1.59284353 0.00066344 -0.00075699 0.00060400 -Au 4.77126837 1.59651172 1.58737779 0.00290416 -0.00500260 0.00603729 -Au 0.00905903 -0.00906013 3.19294953 -0.00356759 0.00575958 -0.00664131 -3 -Lattice="3.225050926208496 -0.0 0.0 -0.0 3.225050926208496 0.0 -1.612525463104248 -1.612525463104248 6.744848251342773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.220474243164062 pbc="T T T" -Sb 0.00000000 0.00000000 4.75725508 -0.00030019 -0.00110509 0.06186313 -Sb 1.61252546 1.61252546 1.98759282 -0.00045374 -0.00054118 -0.06130613 -Au 0.00000000 0.00000000 0.00000000 0.00075392 0.00164625 -0.00055697 -2 -Lattice="3.491966724395752 -0.0 0.0 -0.0 3.491966724395752 0.0 -0.0 0.0 3.491966724395752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.047101020812988 pbc="T T T" -Sb 1.74598336 1.74598336 1.74598336 -0.00221276 0.00146902 -0.00044634 -Au 0.00000000 0.00000000 0.00000000 0.00221277 -0.00146903 0.00044635 -3 -Lattice="1.544776201248169 -1.544776201248169 1.544776201248169 3.2180137634277344 3.2180137634277344 -0.0 -3.2180137634277344 -0.0 3.2180137634277344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.30344581604004 pbc="T T T" -Ti -0.11717913 0.11717913 3.10083365 -0.00764708 0.00227040 -0.00442920 -Ti 1.66195607 1.55605769 1.66195500 0.00652206 -0.00141813 0.00645200 -Au 0.00000037 -0.00000037 -0.00000075 0.00112499 -0.00085223 -0.00202283 -2 -Lattice="-1.4388601779937744 1.4388601779937744 -2.0348093509674072 1.4388606548309326 -1.4388606548309326 -2.034808874130249 -2.895388603210449 -2.895388603210449 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.351288795471191 pbc="T T T" -Ta 0.00000000 0.00000000 0.00000000 0.00043235 0.00073351 0.00109405 -Au -1.44769406 -1.44769454 -2.03480911 -0.00043233 -0.00073351 -0.00109408 -3 -Lattice="-2.0766756534576416 2.0766756534576416 -2.9370968341827393 2.0766751766204834 -2.0766751766204834 -2.9370977878570557 -5.838226795196533 -5.83822774887085 2.9370973110198975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.062156677246094 pbc="T T T" -Rb -2.53388429 -2.53388357 -2.93709636 0.00870758 0.01189555 0.00152616 -Rb -5.25041914 -5.25041866 -2.93709636 -0.00879502 -0.00697509 0.00100785 -Au -3.89215136 -3.89215136 0.00000083 0.00008745 -0.00492045 -0.00253400 -3 -Lattice="1.597625494003296 -1.597625494003296 1.597625494003296 3.194737434387207 3.194737434387207 -0.0 -3.194737434387207 -0.0 3.194737434387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.437827110290527 pbc="T T T" -Pt 1.59745479 1.59728324 1.59745479 0.00064481 0.00097028 -0.00036644 -Au 1.58811808 -1.58811760 1.58811808 0.02733586 -0.03168586 0.02953439 -Au 0.00967955 -0.00967899 3.20441699 -0.02798067 0.03071560 -0.02916796 -2 -Lattice="3.1252076625823975 0.0 0.0 0.0 3.1252076625823975 0.0 0.0 0.0 3.1252076625823975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.456266403198242 pbc="T T T" -Rh 1.56260383 1.56260383 1.56260383 0.00028443 -0.00114707 -0.00226748 -Au 0.00000000 0.00000000 0.00000000 -0.00028444 0.00114707 0.00226747 -3 -Lattice="1.6450119018554688 -1.6450119018554688 1.6450119018554688 3.0383148193359375 3.0383148193359375 0.0 -3.0383148193359375 -0.0 3.0383148193359375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.825841903686523 pbc="T T T" -Tc -0.19026546 0.19026546 2.84805012 0.00305536 0.00210521 -0.00081858 -Tc 1.83527768 1.20303702 1.83527863 -0.00134363 -0.00081875 -0.00280772 -Au 0.00000019 -0.00000019 0.00000105 -0.00171174 -0.00128644 0.00362625 -2 -Lattice="3.0227222442626953 -0.0 -0.0 0.0 3.0227222442626953 0.0 0.0 0.0 3.0227222442626953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.990249633789062 pbc="T T T" -Mn 1.51136112 1.51136112 1.51136112 -0.00132813 -0.00079538 0.00115017 -Au 0.00000000 0.00000000 0.00000000 0.00132813 0.00079543 -0.00115019 -2 -Lattice="-1.7537950277328491 1.7537950277328491 -1.4247534275054932 1.7537950277328491 -1.7537950277328491 -1.4247534275054932 -3.5537960529327393 -3.5537960529327393 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.423205375671387 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 -0.00180865 -0.00095062 0.00098416 -Au -1.77689803 -1.77689803 -1.42475343 0.00180865 0.00095062 -0.00098416 -2 -Lattice="3.227968454360962 -0.0 0.0 -0.0 3.227968454360962 0.0 0.0 0.0 3.227968454360962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.185716152191162 pbc="T T T" -Ag 1.61398423 1.61398423 1.61398423 0.00091717 0.00092826 -0.00090175 -Au 0.00000000 0.00000000 0.00000000 -0.00091716 -0.00092826 0.00090174 -3 -Lattice="2.9014546871185303 -0.0 0.0 -0.0 2.9014546871185303 0.0 -1.4507273435592651 -1.4507273435592651 4.973557949066162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.352015495300293 pbc="T T T" -Be 1.45072734 1.45072734 1.65785241 0.00132089 0.00107463 0.00225211 -Au 0.00000000 0.00000000 0.24066947 0.00105538 -0.00018269 -0.01086109 -Au 0.00000000 0.00000000 3.07503533 -0.00237627 -0.00089193 0.00860900 -3 -Lattice="-1.421948790550232 1.421948790550232 -2.0110666751861572 1.4219483137130737 -1.4219483137130737 -2.0110673904418945 -4.299038410186768 -4.299038887023926 2.0110669136047363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579737663269043 pbc="T T T" -P 0.00000000 0.00000000 0.00000000 -0.00147853 0.00077235 0.00033637 -Au -2.91815424 -2.91815424 0.00000000 -0.00397850 -0.00031619 -0.00046386 -Au -1.38088441 -1.38088393 -2.01106691 0.00545701 -0.00045614 0.00012751 -3 -Lattice="-1.6371397972106934 1.6371397972106934 -2.3120055198669434 1.6371393203735352 -1.6371393203735352 -2.3120062351226807 -4.5373430252075195 -4.537343502044678 2.3120059967041016" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.3263521194458 pbc="T T T" -Sn -1.70187557 -1.70187509 -2.31200528 0.03044432 0.03218111 -0.00019376 -Sn -4.34791565 -4.34791517 -2.31200528 -0.03047386 -0.03193426 0.00098383 -Au -3.02489519 -3.02489519 0.00000065 0.00002955 -0.00024684 -0.00079007 -3 -Lattice="-1.7305166721343994 1.7305166721343994 -2.4438672065734863 1.7305161952972412 -1.7305161952972412 -2.4438679218292236 -4.347581386566162 -4.34758186340332 2.4438676834106445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.909256935119629 pbc="T T T" -Tl -3.06853652 -3.06853652 0.00000000 -0.00366111 -0.00331465 0.00016472 -Tl -1.27904296 -1.27904236 -2.44386768 0.00430963 0.00289063 0.00091005 -Au -4.34758043 -4.34758091 2.44386768 -0.00064852 0.00042402 -0.00107477 -3 -Lattice="-1.8962395191192627 1.8962395191192627 -2.683234691619873 1.896238923072815 -1.896238923072815 -2.6832354068756104 -3.7443687915802 -3.7443692684173584 2.683234930038452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.465651512145996 pbc="T T T" -Ba -1.89623952 1.89623952 -2.68323398 0.00136704 0.00040387 0.00012783 -Au -2.29007506 -2.29007506 0.00000076 -0.00283144 -0.00184087 0.00102883 -Au -1.45429420 -1.45429361 -2.68323421 0.00146440 0.00143703 -0.00115666 -3 -Lattice="3.2762861251831055 -0.0 0.0 -0.0 3.2762861251831055 0.0 -1.6381430625915527 -1.6381430625915527 4.4912261962890625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.018009185791016 pbc="T T T" -Mo 0.00000000 0.00000000 2.85954857 -0.00211267 0.00060147 0.00796706 -Mo 1.63814306 1.63814306 1.63167751 0.00284690 -0.00143600 -0.00726768 -Au 1.63814306 -1.63814306 4.49122620 -0.00073424 0.00083453 -0.00069938 -3 -Lattice="2.9702882766723633 0.0 -0.0 0.0 2.9702882766723633 -0.0 -1.4851441383361816 -1.4851441383361816 4.519068241119385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.370830535888672 pbc="T T T" -Cr 0.00000000 0.00000000 2.76951575 -0.00080568 -0.00210922 -0.00170437 -Cr 1.48514414 1.48514414 1.74955237 -0.00019903 0.00467303 -0.00017866 -Au 0.00000000 0.00000000 0.00000000 0.00100470 -0.00256384 0.00188303 -3 -Lattice="3.120845317840576 -0.0 -0.0 -0.0 3.120845317840576 -0.0 -1.560422658920288 -1.560422658920288 4.436794757843018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.307138442993164 pbc="T T T" -V 0.00000000 0.00000000 2.79673624 0.00399038 -0.00302996 -0.00539674 -V 1.56042266 1.56042266 1.64005864 -0.00091118 0.00312206 0.00730773 -Au 0.00000000 0.00000000 0.00000000 -0.00307922 -0.00009211 -0.00191100 -3 -Lattice="1.9454386234283447 -1.9454386234283447 1.9454386234283447 3.331512451171875 3.331512451171875 -0.0 -3.331512451171875 -0.0 3.331512451171875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.584455490112305 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00057591 0.00310114 0.00006139 -Au -0.13778573 0.13778573 3.19372678 -0.00200697 -0.00084177 -0.00058503 -Au 2.08322430 1.24828815 2.08322430 0.00143107 -0.00225936 0.00052363 -3 -Lattice="3.14894700050354 0.0 -0.0 0.0 3.14894700050354 -0.0 -1.57447350025177 -1.57447350025177 6.163589954376221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.410274505615234 pbc="T T T" -Te 1.57447350 1.57447350 2.05452943 0.00011454 0.00148090 0.00098416 -Au 1.57447350 1.57447350 6.02479601 0.00031289 -0.00053362 0.00983518 -Au 0.00000000 0.00000000 4.24785280 -0.00042744 -0.00094727 -0.01081934 -3 -Lattice="3.3234519958496094 -0.0 -0.0 0.0 3.3234519958496094 -0.0 -1.6617259979248047 -1.6617259979248047 4.371518611907959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.884628295898438 pbc="T T T" -Al 1.66172600 1.66172600 1.45717287 -0.00233097 -0.00007759 -0.00242523 -Au 0.00000000 0.00000000 0.08691674 -0.00005011 0.00005943 -0.00871393 -Au 0.00000000 0.00000000 2.82742906 0.00238108 0.00001816 0.01113917 -3 -Lattice="3.0155038833618164 0.0 -0.0 -0.0 3.0155038833618164 -0.0 -1.5077519416809082 -1.5077519416809082 6.544049263000488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.839821815490723 pbc="T T T" -Hg 0.00000000 0.00000000 0.08606203 0.00081967 -0.00125885 0.00497386 -Hg 0.00000000 0.00000000 4.27663755 -0.00057386 0.00073272 -0.00392284 -Au 1.50775194 1.50775194 2.18134999 -0.00024581 0.00052613 -0.00105103 -2 -Lattice="3.213449716567993 -0.0 -0.0 -0.0 3.213449716567993 0.0 -0.0 0.0 3.213449716567993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.905542850494385 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00093630 -0.00000093 -0.00013386 -S 1.60672486 1.60672486 1.60672486 -0.00093630 0.00000094 0.00013384 -3 -Lattice="-1.4933289289474487 1.4933289289474487 -2.1140642166137695 1.4933284521102905 -1.4933284521102905 -2.114064931869507 -3.9319348335266113 -3.9319353103637695 2.1140644550323486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.122478485107422 pbc="T T T" -Ti -1.29933703 -1.29933655 -2.11406398 -0.00050659 0.00273181 0.00006723 -Ti -0.01130830 -0.01130830 0.00000060 0.00154348 -0.00008368 -0.00094814 -Au -2.62129021 -2.62129021 0.00000060 -0.00103687 -0.00264812 0.00088091 -3 -Lattice="-1.8600190877914429 1.8600190877914429 -2.631023406982422 1.8600184917449951 -1.8600184917449951 -2.6310243606567383 -3.4447240829467773 -3.4447247982025146 2.63102388381958" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.710630416870117 pbc="T T T" -Ce -1.08485293 -1.08485234 -2.63102317 0.00266208 0.00294721 -0.00117228 -Ce -0.06338814 -0.06338814 0.00000074 -0.00270264 -0.00148141 0.00275086 -Au -2.29648256 -2.29648256 0.00000074 0.00004055 -0.00146579 -0.00157859 -3 -Lattice="-1.726657509803772 1.726657509803772 -2.4419991970062256 1.7266569137573242 -1.7266569137573242 -2.441999912261963 -4.243965148925781 -4.2439656257629395 2.4419994354248047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.18746280670166 pbc="T T T" -Lu -1.60714388 -1.60714328 -2.44199872 0.00185660 -0.00080996 -0.00416189 -Lu -4.05147696 -4.05147648 -2.44199872 0.00164092 -0.00057836 0.00324894 -Au -2.82931018 -2.82931018 0.00000069 -0.00349747 0.00138834 0.00091296 -3 -Lattice="4.332637786865234 0.0 -0.0 -0.0 4.332637786865234 -0.0 -2.166318893432617 -2.166318893432617 8.642129898071289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.055710792541504 pbc="T T T" -Cs 0.00000000 0.00000000 6.68105459 -0.00077120 -0.00248828 0.22070457 -Cs 2.16631889 2.16631889 1.96107531 0.00104918 0.00115360 -0.22032917 -Au 2.16631889 2.16631889 8.64212990 -0.00027795 0.00133466 -0.00037539 -3 -Lattice="1.8537540435791016 -1.8537540435791016 1.8537540435791016 3.272172212600708 3.272172212600708 0.0 -3.272172212600708 -0.0 3.272172212600708" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.838172912597656 pbc="T T T" -Lu 1.70864213 1.56352973 1.70864213 -0.00293521 0.00255291 -0.00037440 -Au 1.54479539 1.72737646 4.81696749 -0.00192062 -0.00032405 0.00204905 -Au 0.45407078 -0.45407110 3.72624302 0.00485586 -0.00222885 -0.00167464 -2 -Lattice="3.117017984390259 -0.0 0.0 -0.0 3.117017984390259 0.0 0.0 0.0 3.117017984390259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.357134819030762 pbc="T T T" -Ru 1.55850899 1.55850899 1.55850899 -0.00207775 -0.00357920 0.00145448 -Au 0.00000000 0.00000000 0.00000000 0.00207774 0.00357919 -0.00145454 -2 -Lattice="3.2067668437957764 0.0 0.0 -0.0 3.2067668437957764 0.0 0.0 0.0 3.2067668437957764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.975942611694336 pbc="T T T" -Si 1.60338342 1.60338342 1.60338342 -0.00086515 -0.00030777 0.00132543 -Au 0.00000000 0.00000000 0.00000000 0.00086515 0.00030775 -0.00132542 -3 -Lattice="3.276190996170044 0.0 0.0 0.0 3.276190996170044 0.0 -1.638095498085022 -1.638095498085022 4.305335521697998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.80816650390625 pbc="T T T" -Pd 0.00000000 0.00000000 2.85680199 -0.00127775 0.00131721 0.01101097 -Pd 1.63809550 1.63809550 1.44853354 -0.00157279 -0.00029448 -0.01329841 -Au 0.00000000 0.00000000 0.00000000 0.00285053 -0.00102274 0.00228744 -3 -Lattice="-1.75119149684906 1.75119149684906 -2.477234363555908 1.7511909008026123 -1.7511909008026123 -2.4772353172302246 -4.499306678771973 -4.499307632446289 2.4772348403930664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.993171691894531 pbc="T T T" -Bi -3.24449968 -3.24449968 0.00000000 0.15163039 0.15299699 -0.00089537 -Bi -1.25480771 -1.25480723 -2.47723484 -0.15059939 -0.15446232 0.00210427 -Au 0.00000000 0.00000000 0.00000000 -0.00103098 0.00146534 -0.00120891 -3 -Lattice="-1.5481401681900024 1.5481401681900024 -1.4806019067764282 1.5481401681900024 -1.5481401681900024 -1.4806019067764282 -4.424015045166016 -4.424015045166016 1.4806019067764282" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.37278175354004 pbc="T T T" -Cr -1.32225406 -1.32225406 -1.48060298 0.13144603 0.13184768 -0.00048128 -Cr -0.15241712 -0.15241712 -0.00000106 -0.12905501 -0.13241164 -0.00237317 -Au -2.94934320 -2.94934320 -0.00000106 -0.00239103 0.00056390 0.00285450 -3 -Lattice="3.71614933013916 -0.0 0.0 -0.0 3.71614933013916 -0.0 -1.85807466506958 -1.85807466506958 4.99467658996582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.25936508178711 pbc="T T T" -Sr 1.85807467 1.85807467 1.66489267 -0.00082311 -0.00076428 0.00430525 -Au 1.85807467 1.85807467 4.79705954 0.00026430 -0.00152929 -0.00882322 -Au 0.00000000 0.00000000 3.52740264 0.00055880 0.00229359 0.00451797 -2 -Lattice="-1.3439205884933472 1.3439205884933472 -1.900591254234314 1.3439209461212158 -1.3439209461212158 -1.9005906581878662 -2.987947940826416 -2.987947940826416 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.12216567993164 pbc="T T T" -Tc 0.00000000 0.00000000 0.00000000 0.00334189 0.00178074 -0.00148692 -Au -1.49397373 -1.49397421 -1.90059102 -0.00334189 -0.00178071 0.00148690 -3 -Lattice="-1.8861467838287354 1.8861467838287354 -2.6671533584594727 1.8861461877822876 -1.8861461877822876 -2.66715407371521 -4.195152759552002 -4.19515323638916 2.667153835296631" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.940621376037598 pbc="T T T" -Rb -2.30900693 -6.08129978 -0.00000041 0.00186885 0.00295740 -0.00005234 -Au -2.22535682 -2.22535682 0.00000000 -0.00314049 -0.00173234 0.00091952 -Au -1.96979725 -1.96979678 -2.66715384 0.00127167 -0.00122503 -0.00086716 -3 -Lattice="2.8199362754821777 0.0 -0.0 0.0 2.8199362754821777 0.0 -1.4099681377410889 -1.4099681377410889 9.82046127319336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.252033710479736 pbc="T T T" -Ar 1.40996814 1.40996814 3.27348661 0.00099568 0.00100563 -0.00082342 -Au 1.40996814 1.40996814 9.22104073 0.00009055 -0.00045347 0.01766813 -Au 0.00000000 0.00000000 7.14639378 -0.00108621 -0.00055215 -0.01684466 -2 -Lattice="3.525059461593628 -0.0 0.0 0.0 3.525059461593628 0.0 -0.0 0.0 3.525059461593628" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.560810089111328 pbc="T T T" -Te 1.76252973 1.76252973 1.76252973 -0.00124370 0.00172773 0.00031753 -Au 0.00000000 0.00000000 0.00000000 0.00124368 -0.00172774 -0.00031754 -2 -Lattice="4.1520490646362305 -0.0 0.0 -0.0 4.1520490646362305 0.0 0.0 0.0 4.1520490646362305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.128879070281982 pbc="T T T" -Cs 2.07602453 2.07602453 2.07602453 0.00126372 0.00057299 -0.00062243 -Au 0.00000000 0.00000000 0.00000000 -0.00126371 -0.00057299 0.00062243 -3 -Lattice="-1.5031366348266602 1.5031366348266602 -2.128006935119629 1.503136157989502 -1.503136157989502 -2.128007411956787 -4.150665760040283 -4.150666236877441 2.128007173538208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.38188362121582 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 -0.00148160 -0.00012479 -0.00045394 -Au -2.76640606 -2.76640606 0.00000000 0.00195878 -0.00001331 0.00119611 -Au -1.38426018 -1.38425982 -2.12800717 -0.00047721 0.00013810 -0.00074220 -3 -Lattice="1.5218420028686523 -1.5218420028686523 1.5218420028686523 3.2555530071258545 3.2555530071258545 -0.0 -3.2555530071258545 0.0 3.2555530071258545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.039844512939453 pbc="T T T" -Re 1.59246552 1.66308784 1.59246516 0.00067394 0.00304961 -0.00080134 -Au 1.26820207 -1.26820183 1.26820183 -0.00227450 -0.00025015 0.00035802 -Au 0.18301778 -0.18301751 3.43857074 0.00160056 -0.00279948 0.00044332 -3 -Lattice="3.4465830326080322 -3.4465813636779785 3.446582794189453 2.308454990386963 2.3084545135498047 6.739999776073091e-07 -2.3084542751312256 7.500000265281415e-08 2.3084542751312256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.283953666687012 pbc="T T T" -Au 5.74836159 -1.13144600 3.43990445 -0.03334413 0.03544603 -0.03599453 -Au 1.53492033 -1.53491330 3.84337163 0.03459137 -0.03593607 0.03646781 -Cl 1.91834939 0.39011103 1.91834652 -0.00124724 0.00049004 -0.00047325 -3 -Lattice="1.535907506942749 -1.535907506942749 1.535907506942749 3.2008934020996094 3.2008934020996094 -0.0 -3.2008934020996094 -0.0 3.2008934020996094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.447114944458008 pbc="T T T" -Au 3.30284977 3.09893513 0.10195721 -0.00271602 0.00445491 -0.00099363 -Au -0.14498378 0.14498191 3.05591035 0.00138123 -0.00475751 0.00409538 -He 1.57893300 1.62195849 1.57893384 0.00133480 0.00030259 -0.00310173 -3 -Lattice="3.6850316524505615 0.0 0.0 -0.0 3.6850316524505615 -0.0 -1.8425158262252808 -1.8425158262252808 4.559751987457275" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.414093017578125 pbc="T T T" -Eu 1.84251583 1.84251583 1.51991713 -0.00107114 0.00090103 0.00045070 -Au 1.84251583 1.84251583 4.53899336 0.00200408 -0.00195316 0.00104171 -Au 0.00000000 0.00000000 3.06059313 -0.00093295 0.00105212 -0.00149242 -3 -Lattice="-1.5878690481185913 1.5878690481185913 -2.2516138553619385 1.5878684520721436 -1.5878684520721436 -2.251614570617676 -3.9904325008392334 -3.9904329776763916 2.2516143321990967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.634494781494141 pbc="T T T" -Cd -1.38995016 -1.38994968 -2.25161362 0.00010841 0.00114881 -0.00061920 -Cd -3.93062568 -3.93062520 -2.25161362 -0.00119287 -0.00241193 -0.00018320 -Au -2.66028762 -2.66028762 0.00000064 0.00108445 0.00126312 0.00080239 -2 -Lattice="-1.78374445438385 1.78374445438385 -2.522594928741455 1.7837438583374023 -1.7837438583374023 -2.5225956439971924 -2.522595167160034 -2.522595167160034 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.502449989318848 pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 0.00028798 -0.00106927 -0.00120786 -Au -1.26129782 -1.26129735 -2.52259517 -0.00028797 0.00106927 0.00120783 -3 -Lattice="3.677117109298706 0.0 0.0 0.0 3.677117109298706 0.0 -1.838558554649353 -1.838558554649353 4.5374226570129395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.8025484085083 pbc="T T T" -Ca 1.83855855 1.83855855 1.51247394 0.00041461 0.00077248 0.00041653 -Au 1.83855855 1.83855855 4.50199318 -0.00103130 0.00084911 -0.00194597 -Au 0.00000000 0.00000000 3.06037736 0.00061669 -0.00162159 0.00152943 -3 -Lattice="1.5730667114257812 -1.5730667114257812 1.5730667114257812 3.0722737312316895 3.0722737312316895 0.0 -3.0722737312316895 -0.0 3.0722737312316895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.193437576293945 pbc="T T T" -Co 1.54844761 1.52382731 1.54844725 -0.00349148 -0.00132708 0.00026664 -Au 0.05860618 -0.05860509 0.05860590 -0.01219349 0.01244166 -0.01064679 -Au -0.03398485 0.03398594 3.03828859 0.01568493 -0.01111454 0.01038018 -2 -Lattice="3.4200439453125 0.0 -0.0 0.0 3.4200439453125 0.0 0.0 -0.0 3.4200439453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.958675384521484 pbc="T T T" -In 1.71002197 1.71002197 1.71002197 -0.00100733 -0.00082016 -0.00046405 -Au 0.00000000 0.00000000 0.00000000 0.00100734 0.00082016 0.00046404 -2 -Lattice="-1.556861400604248 1.556861400604248 -2.2017362117767334 1.5568618774414062 -1.5568618774414062 -2.201735496520996 -2.333343267440796 -2.333343267440796 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.495203018188477 pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 -0.00053691 -0.00017442 0.00023819 -Au -1.16667140 -1.16667187 -2.20173573 0.00053690 0.00017441 -0.00023819 -3 -Lattice="1.5715789794921875 -1.5715789794921875 1.5715789794921875 3.183562755584717 3.183562755584717 0.0 -3.183562755584717 -0.0 3.183562755584717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.250106811523438 pbc="T T T" -Pt -0.27747443 0.27747443 2.90608788 -0.00054974 0.00307001 0.00001267 -Pt 1.84490073 1.33866203 1.84490037 -0.00042946 -0.00392377 -0.00182159 -Au -0.00207615 0.00207615 -0.00207643 0.00097919 0.00085375 0.00180893 -2 -Lattice="-1.7739794254302979 1.7739794254302979 -2.508784294128418 1.7739789485931396 -1.7739789485931396 -2.5087850093841553 -2.508784532546997 -2.508784532546997 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.480598449707031 pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 -0.00097574 -0.00056475 0.00047403 -Au -1.25439250 -1.25439203 -2.50878477 0.00097573 0.00056474 -0.00047403 -3 -Lattice="3.264044761657715 -0.0 -0.0 0.0 3.264044761657715 -0.0 -1.6320223808288574 -1.6320223808288574 4.197898864746094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.645601272583008 pbc="T T T" -Mn 1.63202238 1.63202238 1.39929998 -0.00320860 -0.00256205 -0.00066051 -Au 0.00000000 0.00000000 0.04863056 0.00091419 0.00146049 -0.00520326 -Au 0.00000000 0.00000000 2.74996948 0.00229442 0.00110159 0.00586379 -3 -Lattice="4.367403030395508 -4.367403030395508 4.367403030395508 3.3208982944488525 3.3208982944488525 0.0 -3.3208982944488525 -0.0 3.3208982944488525" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.1291279792785645 pbc="T T T" -K 2.24267936 -2.24267936 5.56357527 -0.01171525 0.01301962 -0.01649890 -K 2.12472510 1.19617307 2.12472272 0.01372464 -0.01451697 0.01582430 -Au 0.00000079 -0.00000079 -0.00000158 -0.00200939 0.00149735 0.00067460 -3 -Lattice="3.4455373287200928 0.0 -0.0 0.0 3.4455373287200928 -0.0 -1.7227686643600464 -1.7227686643600464 4.6319074630737305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.68383502960205 pbc="T T T" -Mg 0.00000000 0.00000000 3.19807172 0.00002343 -0.00037478 0.00435214 -Mg 1.72276866 1.72276866 1.43383551 -0.00045447 -0.00031700 -0.00412701 -Au 0.00000000 0.00000000 0.00000000 0.00043104 0.00069179 -0.00022514 -3 -Lattice="2.6073265075683594 -2.6073265075683594 2.6073265075683594 2.952901601791382 2.952901601791382 0.0 -2.952901601791382 -0.0 2.952901601791382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.857023239135742 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00153018 -0.00197440 0.00118470 -Au 0.68960065 -0.68960065 3.64250207 0.00149274 -0.00809494 0.00759774 -Au 1.91772580 1.03517568 1.91772580 -0.00302292 0.01006934 -0.00878247 -3 -Lattice="-1.8380589485168457 1.8380589485168457 -2.5994222164154053 1.8380584716796875 -1.8380584716796875 -2.5994229316711426 -3.2189624309539795 -3.2189629077911377 2.5994226932525635" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.168445587158203 pbc="T T T" -Gd 0.00000000 0.00000000 0.00000000 0.00096918 0.00070742 -0.00337728 -Au -2.12814188 -2.12814188 0.00000000 -0.01981235 -0.02147573 0.00124362 -Au -1.09082127 -1.09082067 -2.59942269 0.01884317 0.02076831 0.00213367 -3 -Lattice="1.9931042194366455 -1.9931042194366455 1.9931042194366455 3.138685941696167 3.138685941696167 -0.0 -3.138685941696167 -0.0 3.138685941696167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.045087814331055 pbc="T T T" -Tb -0.04960479 0.04960479 3.08908129 -0.00068032 -0.00355519 0.00059178 -Tb 2.04270911 1.09597695 2.04270911 0.00177280 -0.00008517 0.00020672 -Au 0.00000000 0.00000000 0.00000000 -0.00109248 0.00364035 -0.00079851 -3 -Lattice="1.8494240045547485 -1.8494240045547485 1.8494240045547485 2.8089163303375244 2.8089163303375244 -0.0 -2.8089163303375244 -0.0 2.8089163303375244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.990859985351562 pbc="T T T" -Be 1.55278027 1.25613582 1.55278027 -0.00093938 0.00321785 -0.00108011 -Au 2.96163988 2.65619254 0.15272354 -0.02616520 0.02680703 -0.02610132 -Au 0.14392054 -0.14392088 2.95283699 0.02710459 -0.03002489 0.02718141 -3 -Lattice="1.6833107471466064 -1.6833107471466064 1.6833107471466064 3.2771472930908203 3.2771472930908203 0.0 -3.2771472930908203 0.0 3.2771472930908203" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.229856491088867 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00050403 0.00256711 0.00231116 -Au 0.03801759 -0.03801759 3.31516480 0.00607735 -0.01107017 0.00802815 -Au 1.64529324 1.63185406 1.64529324 -0.00658139 0.00850306 -0.01033932 -3 -Lattice="1.5471957921981812 -1.5471957921981812 1.5471957921981812 3.234865427017212 3.234865427017212 0.0 -3.234865427017212 0.0 3.234865427017212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.635923385620117 pbc="T T T" -Si -1.07828844 1.07828844 2.15657687 -0.00260469 -0.00452106 -0.00283981 -Si 2.62548423 0.60938108 2.62548423 0.00052330 0.00052875 0.00106438 -Au 1.54719579 -1.54719579 1.54719579 0.00208135 0.00399231 0.00177544 -3 -Lattice="2.921203136444092 0.0 0.0 -0.0 2.921203136444092 -0.0 -1.460601568222046 -1.460601568222046 10.711684226989746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.113199234008789 pbc="T T T" -Ar 0.00000000 0.00000000 7.11610365 0.00010974 -0.00004127 0.00522358 -Ar 1.46060157 1.46060157 3.59558105 0.00068887 0.00086689 -0.00424100 -Au 0.00000000 0.00000000 0.00000000 -0.00079858 -0.00082564 -0.00098258 -3 -Lattice="1.7898770570755005 -1.7898770570755005 1.7898770570755005 3.3553991317749023 3.3553991317749023 -0.0 -3.3553991317749023 0.0 3.3553991317749023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.27289867401123 pbc="T T T" -Pm 1.71509290 1.64030778 1.71509290 -0.00002938 -0.00076345 0.00275101 -Au 1.49156499 -1.49156356 1.49156499 -0.00131217 0.00078543 -0.00135576 -Au 0.37309861 -0.37309715 3.72849774 0.00134154 -0.00002198 -0.00139525 -2 -Lattice="-1.9612752199172974 1.9612752199172974 -2.7736616134643555 1.9612746238708496 -1.9612746238708496 -2.773662567138672 -2.773662805557251 -2.773662805557251 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3336687088012695 pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 -0.00091443 -0.00018070 -0.00175968 -Au -1.38683176 -1.38683116 -2.77366209 0.00091443 0.00018070 0.00175968 -3 -Lattice="2.67521595954895 0.0 -0.0 -0.0 2.67521595954895 0.0 -1.337607979774475 -1.337607979774475 5.3340229988098145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.96477699279785 pbc="T T T" -Mn 0.00000000 0.00000000 3.28689384 -0.00165854 0.00019745 -0.00714655 -Mn 1.33760798 1.33760798 2.04712915 -0.00004373 -0.00026615 0.00784108 -Au 0.00000000 0.00000000 0.00000000 0.00170229 0.00006872 -0.00069452 -2 -Lattice="3.751002311706543 -0.0 -0.0 -0.0 3.751002311706543 0.0 -0.0 0.0 3.751002311706543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.0616302490234375 pbc="T T T" -Sr 1.87550116 1.87550116 1.87550116 0.00015219 -0.00067210 0.00075353 -Au 0.00000000 0.00000000 0.00000000 -0.00015218 0.00067211 -0.00075352 -3 -Lattice="3.058457136154175 0.0 0.0 -0.0 3.058457136154175 -0.0 -1.5292285680770874 -1.5292285680770874 4.248298168182373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.836668014526367 pbc="T T T" -Cu 0.00000000 0.00000000 2.73821545 -0.00098706 -0.00017487 0.00465508 -Cu 1.52922857 1.52922857 1.51008296 0.00135519 0.00022180 -0.00699536 -Au 0.00000000 0.00000000 0.00000000 -0.00036813 -0.00004693 0.00234028 -3 -Lattice="-2.1563823223114014 2.1563823223114014 -1.3219881057739258 2.1563823223114014 -2.1563823223114014 -1.3219881057739258 -3.383408546447754 -3.383408546447754 1.3219881057739258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.833114624023438 pbc="T T T" -H -1.41704583 -1.41704583 -1.32198930 0.00500232 0.00596219 0.00085642 -H -3.09416604 -3.09416604 -1.32198930 -0.00404367 -0.00537145 -0.00265642 -Au -2.25560594 -2.25560594 -0.00000126 -0.00095872 -0.00059070 0.00179997 -3 -Lattice="-1.663033127784729 1.663033127784729 -2.348158597946167 1.6630325317382812 -1.6630325317382812 -2.3481593132019043 -3.0910587310791016 -3.091059446334839 2.348158836364746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.883223533630371 pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 0.00039222 0.00052099 -0.00038465 -Au -2.12219977 -2.12219977 0.00000000 0.00794449 0.00779257 0.00011171 -Au -0.96885961 -0.96885908 -2.34815884 -0.00833669 -0.00831356 0.00027295 -2 -Lattice="3.1247642040252686 -0.0 0.0 -0.0 3.1247642040252686 -0.0 0.0 -0.0 3.1247642040252686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.9591288566589355 pbc="T T T" -Zn 1.56238210 1.56238210 1.56238210 -0.00045988 -0.00036877 0.00037598 -Au 0.00000000 0.00000000 0.00000000 0.00045988 0.00036878 -0.00037599 -3 -Lattice="-1.875635027885437 1.875635027885437 -2.6526520252227783 1.8756344318389893 -1.8756344318389893 -2.6526529788970947 -4.028477191925049 -4.028477668762207 2.6526525020599365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.104811668395996 pbc="T T T" -K 0.00000000 0.00000000 0.00000000 -0.00052395 0.00099058 0.00259186 -Au -2.15682197 -2.15682197 0.00000000 -0.00721553 -0.00705826 -0.00087446 -Au -1.87165582 -1.87165523 -2.65265250 0.00773949 0.00606766 -0.00171741 -3 -Lattice="-1.4081910848617554 1.4081910848617554 -1.9922816753387451 1.4081906080245972 -1.4081906080245972 -1.9922823905944824 -4.814531326293945 -4.8145318031311035 1.9922820329666138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.544929504394531 pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 0.00053104 -0.00081472 0.00038247 -Au -3.18324852 -3.18324852 0.00000000 -0.01347417 -0.01345183 0.00176403 -Au -1.63128340 -1.63128304 -1.99228203 0.01294312 0.01426655 -0.00214652 -2 -Lattice="3.532421827316284 -0.0 0.0 -0.0 3.532421827316284 -0.0 0.0 -0.0 3.532421827316284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.364230155944824 pbc="T T T" -Dy 1.76621091 1.76621091 1.76621091 -0.00103564 0.00089528 0.00003963 -Au 0.00000000 0.00000000 0.00000000 0.00103563 -0.00089528 -0.00003963 -3 -Lattice="3.409468650817871 -0.0 -0.0 -0.0 3.409468650817871 -0.0 -1.7047343254089355 -1.7047343254089355 4.370385646820068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.124828338623047 pbc="T T T" -Ag 1.70473433 1.70473433 1.45679522 0.00015560 0.00095012 -0.00269933 -Au 1.70473433 1.70473433 4.37232208 0.00030958 -0.00124100 -0.01215703 -Au 0.00000000 0.00000000 2.91165376 -0.00046517 0.00029089 0.01485637 -3 -Lattice="3.318845748901367 0.0 0.0 -0.0 3.318845748901367 0.0 -1.6594228744506836 -1.6594228744506836 6.632301330566406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.387080669403076 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00021702 0.00033189 0.00072227 -Br 0.00000000 0.00000000 4.89702845 -0.00253257 -0.00537251 -0.00737059 -Br 1.65942287 1.65942287 1.73527288 0.00274958 0.00504062 0.00664833 -2 -Lattice="-1.8052446842193604 1.8052446842193604 -2.5529909133911133 1.8052440881729126 -1.8052440881729126 -2.5529916286468506 -2.5529630184173584 -2.5529630184173584 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.913229942321777 pbc="T T T" -Ce 0.00000000 0.00000000 0.00000000 0.00301972 0.00005289 0.00003799 -Au -1.27648175 -1.27648115 -2.55299139 -0.00301972 -0.00005288 -0.00003798 -3 -Lattice="1.6582400798797607 -1.6582400798797607 1.6582400798797607 3.1761929988861084 3.1761929988861084 -0.0 -3.1761929988861084 0.0 3.1761929988861084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.349360466003418 pbc="T T T" -Ga 1.61147845 1.56471610 1.61147845 -0.00221206 -0.00375093 -0.00337891 -Au 0.13833795 -0.13833655 0.13833795 0.00449329 -0.00042991 0.00651176 -Au -0.09157413 0.09157554 3.08461905 -0.00228124 0.00418086 -0.00313284 -3 -Lattice="-1.371456265449524 1.371456265449524 -1.9394760131835938 1.3714557886123657 -1.3714557886123657 -1.9394766092300415 -3.539398193359375 -3.539398670196533 1.9394763708114624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.804499626159668 pbc="T T T" -Ni -1.08189571 -1.08189523 -1.93947577 0.00046370 0.00186827 0.00001536 -Ni -0.09790326 -0.09790326 0.00000055 -0.00080570 -0.00094273 0.00142736 -Au -2.35959864 -2.35959864 0.00000055 0.00034198 -0.00092549 -0.00144276 -2 -Lattice="3.456244468688965 -0.0 0.0 -0.0 3.456244468688965 -0.0 0.0 -0.0 3.456244468688965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.514993667602539 pbc="T T T" -Lu 1.72812223 1.72812223 1.72812223 0.00035526 -0.00123073 0.00064696 -Au 0.00000000 0.00000000 0.00000000 -0.00035525 0.00123074 -0.00064696 -3 -Lattice="2.812776565551758 0.0 0.0 0.0 2.812776565551758 -0.0 -1.406388282775879 -1.406388282775879 5.729293346405029" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.41549301147461 pbc="T T T" -Cu 1.40638828 1.40638828 1.90976465 0.00164742 -0.00213400 -0.00018613 -Au 0.00000000 0.00000000 0.12879333 -0.00062730 0.00124832 -0.00603824 -Au 0.00000000 0.00000000 3.69073582 -0.00102012 0.00088569 0.00622436 -3 -Lattice="1.8697421550750732 -1.8697421550750732 1.8697421550750732 3.35001540184021 3.35001540184021 -0.0 -3.35001540184021 -0.0 3.35001540184021" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.042413711547852 pbc="T T T" -Ce 1.73991919 1.61009526 1.73991919 -0.00080847 0.00073232 0.00191793 -Au 1.55811393 -1.55811489 1.55811393 0.00026319 -0.00082964 0.00018025 -Au 0.44145119 -0.44145221 3.79146671 0.00054527 0.00009733 -0.00209817 -3 -Lattice="1.615989089012146 -1.615989089012146 1.615989089012146 3.29252028465271 3.29252028465271 0.0 -3.29252028465271 0.0 3.29252028465271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.393865585327148 pbc="T T T" -Ge 1.63617051 1.65635097 1.63617051 -0.00078817 -0.00202524 0.00128654 -Au 0.20420133 -0.20420021 0.20420133 -0.00390996 0.00501199 -0.00432866 -Au -0.22438073 0.22438183 3.06813955 0.00469812 -0.00298675 0.00304211 -3 -Lattice="1.5809558629989624 -1.5809558629989624 1.5809558629989624 3.1031415462493896 3.1031415462493896 0.0 -3.1031415462493896 -0.0 3.1031415462493896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.237884521484375 pbc="T T T" -Os -0.24390224 0.24390224 2.85923934 0.00676335 -0.00402770 0.00592019 -Os 1.82485890 1.27828264 1.82485890 -0.00470798 0.00261209 -0.00397452 -Au -3.10314131 -0.00000037 3.10314202 -0.00205538 0.00141557 -0.00194573 -3 -Lattice="-1.644559621810913 1.644559621810913 -2.286360740661621 1.6445591449737549 -1.6445591449737549 -2.2863614559173584 -4.3987016677856445 -4.398702144622803 2.2863612174987793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.896474838256836 pbc="T T T" -In -1.61455905 -1.61455858 -2.28636050 0.00859202 0.00805477 -0.00198660 -In -4.25037718 -4.25037670 -2.28636050 -0.00669397 -0.00813600 0.00198249 -Au -2.93246794 -2.93246794 0.00000065 -0.00189804 0.00008122 0.00000412 -3 -Lattice="2.203718900680542 -2.203718900680542 2.203718900680542 3.3311634063720703 3.3311634063720703 -0.0 -3.3311634063720703 -0.0 3.3311634063720703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.629546165466309 pbc="T T T" -Sr 1.84496081 1.48620152 1.84496081 -0.00018612 -0.00052077 -0.00134626 -Au 1.83643246 -1.83643365 1.83643246 0.00156659 0.00093599 0.00051542 -Au 0.72604471 -0.72604585 4.05720806 -0.00138048 -0.00041521 0.00083083 -3 -Lattice="-1.9189358949661255 1.9189358949661255 -2.7125654220581055 1.9189352989196777 -1.9189352989196777 -2.712566375732422 -4.938676834106445 -4.938677787780762 2.7125658988952637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.98595142364502 pbc="T T T" -Sr -2.03721142 -2.03721094 -2.71256518 0.09519628 0.09631284 -0.00049488 -Sr -4.54769230 -4.54769182 -2.71256518 -0.09564815 -0.09894851 -0.00027489 -Au -3.29245162 -3.29245162 0.00000077 0.00045185 0.00263571 0.00076976 -2 -Lattice="-2.6065902709960938 2.6065902709960938 -1.9826902151107788 2.6065902709960938 -2.6065902709960938 -1.9826902151107788 -2.7967848777770996 -2.7967848777770996 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.235610008239746 pbc="T T T" -Au -1.39839196 -1.39839196 -1.98268902 0.00351357 0.00548056 0.00285226 -I 0.00000041 0.00000041 0.00000122 -0.00351357 -0.00548056 -0.00285225 -2 -Lattice="-1.7596837282180786 1.7596837282180786 -2.4886457920074463 1.7596831321716309 -1.7596831321716309 -2.4886467456817627 -2.4886953830718994 -2.4886953830718994 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.088953018188477 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 0.00252153 0.00223670 0.00021278 -Au -1.24434793 -1.24434745 -2.48864627 -0.00252150 -0.00223670 -0.00021277 -3 -Lattice="-1.4305009841918945 1.4305009841918945 -2.021714925765991 1.4305005073547363 -1.4305005073547363 -2.0217156410217285 -4.166284561157227 -4.166285037994385 2.0217154026031494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.474555015563965 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 0.00051249 -0.00018368 -0.00038611 -Au -2.80654860 -2.80654860 0.00000000 -0.00410867 -0.00422234 0.00151591 -Au -1.35973644 -1.35973597 -2.02171540 0.00359619 0.00440604 -0.00112982 -3 -Lattice="-1.394763469696045 1.394763469696045 -1.973764419555664 1.3947629928588867 -1.3947629928588867 -1.9737650156021118 -4.293253421783447 -4.2932538986206055 1.9737647771835327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.476253509521484 pbc="T T T" -Rh 0.00000000 0.00000000 0.00000000 0.00119239 -0.00197443 -0.00118931 -Au -2.90197206 -2.90197206 0.00000000 -0.01568112 -0.01414867 0.00173364 -Au -1.39128160 -1.39128125 -1.97376478 0.01448882 0.01612315 -0.00054430 -3 -Lattice="3.5836284160614014 0.0 -0.0 0.0 3.5836284160614014 0.0 -1.7918142080307007 -1.7918142080307007 4.865486145019531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.85312271118164 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 -0.00066216 -0.00043643 -0.00364573 -Au 0.00000000 0.00000000 3.09608030 0.00026616 -0.00219743 0.00688051 -Au 1.79181421 1.79181421 1.76940572 0.00039600 0.00263385 -0.00323481 -3 -Lattice="-1.50826895236969 1.50826895236969 -2.1313347816467285 1.5082684755325317 -1.5082684755325317 -2.1313352584838867 -4.210520267486572 -4.2105207443237305 2.1313350200653076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.117535591125488 pbc="T T T" -Ge -1.49234307 -1.49234259 -2.13133430 -0.00102702 0.00087558 -0.00195202 -Ge -4.12168312 -4.12168264 -2.13133430 0.00079083 -0.00108707 0.00143506 -Au -2.80701280 -2.80701280 0.00000060 0.00023619 0.00021147 0.00051695 -3 -Lattice="-1.6532713174819946 1.6532713174819946 -2.331610679626465 1.6532708406448364 -1.6532708406448364 -2.331611394882202 -2.9051005840301514 -2.9051010608673096 2.331610918045044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.628322124481201 pbc="T T T" -Zn -0.95587981 -0.95587927 -2.33161020 0.00046888 0.00024860 -0.00004361 -Zn -0.01248841 -0.01248841 0.00000066 0.00057298 -0.00058666 0.00023337 -Au -1.93673444 -1.93673444 0.00000066 -0.00104188 0.00033807 -0.00018976 -3 -Lattice="3.0356030464172363 -0.0 0.0 0.0 3.0356030464172363 0.0 -1.5178015232086182 -1.5178015232086182 5.662608623504639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.652668952941895 pbc="T T T" -Ga 0.00000000 0.00000000 3.84865975 -0.00018308 -0.00006923 0.00711697 -Ga 1.51780152 1.51780152 1.81394923 -0.00121268 -0.00211306 -0.00807434 -Au 0.00000000 0.00000000 0.00000000 0.00139577 0.00218229 0.00095738 -3 -Lattice="3.6957221031188965 0.0 -0.0 0.0 3.6957221031188965 -0.0 -1.8478610515594482 -1.8478610515594482 4.5738043785095215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.113204002380371 pbc="T T T" -Pm 1.84786105 1.84786105 1.52460146 0.00126381 -0.00009156 -0.00022757 -Au 0.00000000 0.00000000 -0.02104736 0.00066853 -0.00196222 -0.00574451 -Au 0.00000000 0.00000000 3.07025027 -0.00193233 0.00205379 0.00597210 -2 -Lattice="-1.4408495426177979 1.4408495426177979 -2.0376641750335693 1.440850019454956 -1.440850019454956 -2.037663698196411 -3.204693555831909 -3.204693555831909 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.628788948059082 pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 0.00069443 -0.00065864 0.00120436 -Au -1.60234654 -1.60234702 -2.03766394 -0.00069442 0.00065864 -0.00120440 -3 -Lattice="2.654188394546509 -2.654188394546509 2.654188394546509 2.294151544570923 2.294151544570923 0.0 -2.294151544570923 0.0 2.294151544570923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.971061706542969 pbc="T T T" -Au 0.10821074 -0.10821074 0.10821074 -0.00559311 0.00674353 -0.00222388 -Au 0.89653188 -0.89653188 3.19068336 0.00350488 -0.00493776 0.00094883 -N 1.64944708 0.64470440 1.64944708 0.00208827 -0.00180577 0.00127501 -3 -Lattice="-1.8352423906326294 1.8352423906326294 -2.5954201221466064 1.8352417945861816 -1.8352417945861816 -2.595421075820923 -3.199897289276123 -3.1998980045318604 2.5954205989837646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.782208442687988 pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 0.00239069 0.00218588 -0.00073292 -Au -2.12375402 -2.12375402 0.00000000 0.00393957 0.00400007 0.00122784 -Au -1.07614398 -1.07614338 -2.59542060 -0.00633024 -0.00618596 -0.00049491 -2 -Lattice="-1.543617844581604 1.543617844581604 -2.1830027103424072 1.5436183214187622 -1.5436183214187622 -2.18300199508667 -2.2643091678619385 -2.2643091678619385 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.9587507247924805 pbc="T T T" -Zn 0.00000000 0.00000000 0.00000000 -0.00001636 -0.00097841 -0.00002056 -Au -1.13215435 -1.13215482 -2.18300223 0.00001636 0.00097841 0.00002055 -2 -Lattice="3.4295706748962402 -0.0 0.0 -0.0 3.4295706748962402 -0.0 0.0 -0.0 3.4295706748962402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.499539852142334 pbc="T T T" -Na 1.71478534 1.71478534 1.71478534 -0.00043417 -0.00011302 0.00064763 -Au 0.00000000 0.00000000 0.00000000 0.00043419 0.00011302 -0.00064761 -2 -Lattice="-1.7714112997055054 1.7714112997055054 -2.505157232284546 1.7714108228683472 -1.7714108228683472 -2.5051581859588623 -2.5052363872528076 -2.5052363872528076 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.721494674682617 pbc="T T T" -Gd 0.00000000 0.00000000 0.00000000 0.00019621 -0.00024245 -0.00204543 -Au -1.25261855 -1.25261796 -2.50515771 -0.00019621 0.00024245 0.00204543 -3 -Lattice="-1.8887522220611572 1.8887522220611572 -2.6705660820007324 1.888751745223999 -1.888751745223999 -2.6705667972564697 -3.3754513263702393 -3.3754518032073975 2.6705663204193115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.980926513671875 pbc="T T T" -Ho -1.22235942 -1.22235882 -2.67056561 -0.00362990 -0.00069864 -0.00102722 -Ho -3.27824259 -3.27824187 -2.67056561 0.00111436 0.00148821 0.00130598 -Au -2.25030065 -2.25030065 0.00000076 0.00251555 -0.00078957 -0.00027876 -2 -Lattice="3.1251378059387207 0.0 -0.0 -0.0 3.1251378059387207 -0.0 0.0 -0.0 3.1251378059387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.211897850036621 pbc="T T T" -V 1.56256890 1.56256890 1.56256890 0.00078138 -0.00105834 0.00051755 -Au 0.00000000 0.00000000 0.00000000 -0.00078136 0.00105831 -0.00051759 -3 -Lattice="3.5235908031463623 -0.0 -0.0 -0.0 3.5235908031463623 -0.0 -1.7617954015731812 -1.7617954015731812 4.3288164138793945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.370559692382812 pbc="T T T" -Hf 1.76179540 1.76179540 1.44293821 -0.00034814 -0.00069124 -0.00064181 -Au 1.76179540 1.76179540 4.31869125 -0.00007584 -0.00152225 -0.00371309 -Au 0.00000000 0.00000000 2.89600158 0.00042398 0.00221349 0.00435489 -2 -Lattice="3.537169933319092 -0.0 0.0 -0.0 3.537169933319092 -0.0 0.0 -0.0 3.537169933319092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.499610900878906 pbc="T T T" -Tb 1.76858497 1.76858497 1.76858497 0.00299101 -0.00219005 -0.00014159 -Au 0.00000000 0.00000000 0.00000000 -0.00299101 0.00219004 0.00014159 -3 -Lattice="4.089264392852783 -4.089264392852783 4.089264392852783 3.157363176345825 3.157363176345825 -0.0 -3.157363176345825 0.0 3.157363176345825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.928746223449707 pbc="T T T" -Sr 2.07394791 -2.07394791 5.23131323 -0.02003845 0.02320140 -0.02521010 -Sr 2.01531529 1.14204776 2.01531744 0.02229285 -0.02687093 0.02523994 -Au -0.00000069 0.00000069 0.00000138 -0.00225440 0.00366953 -0.00002983 -3 -Lattice="3.1318514347076416 -0.0 -0.0 -0.0 3.1318514347076416 -0.0 -1.5659257173538208 -1.5659257173538208 5.387979030609131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.225049018859863 pbc="T T T" -P 0.00000000 0.00000000 2.32996559 0.00414617 0.00004942 0.00239966 -P 1.56592572 1.56592572 3.05801368 -0.00219540 -0.00276448 0.00368176 -Au 0.00000000 0.00000000 0.00000000 -0.00195078 0.00271507 -0.00608145 -3 -Lattice="3.699723482131958 0.0 -0.0 -0.0 3.699723482131958 0.0 -1.849861741065979 -1.849861741065979 4.307130336761475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.076019287109375 pbc="T T T" -Sb 1.84986174 1.84986174 1.43571031 -0.00191701 -0.00066283 -0.00137837 -Au 1.84986174 1.84986174 4.29209757 0.00061889 -0.00010306 0.01861471 -Au 0.00000000 0.00000000 2.88645315 0.00129812 0.00076589 -0.01723633 -3 -Lattice="1.5497301816940308 -1.5497301816940308 1.5497301816940308 3.107241153717041 3.107241153717041 0.0 -3.107241153717041 0.0 3.107241153717041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.826391220092773 pbc="T T T" -Fe 1.55232453 1.55491769 1.55232418 -0.00256723 -0.00030092 0.00031430 -Au 3.13377786 3.08070517 0.02653663 0.00026418 0.00159262 0.00162831 -Au -0.02912899 0.02913008 3.07811189 0.00230307 -0.00129164 -0.00194258 -3 -Lattice="1.5779930353164673 -1.5779930353164673 1.5779930353164673 3.4523088932037354 3.4523088932037354 -0.0 -3.4523088932037354 0.0 3.4523088932037354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.419054985046387 pbc="T T T" -As -1.15076983 1.15076983 2.30153942 0.00219012 0.00179964 0.00218129 -As 2.72876239 0.72354650 2.72876287 0.00269476 0.00369284 0.00230169 -Au -0.00000027 3.45230913 3.45230913 -0.00488486 -0.00549249 -0.00448298 -3 -Lattice="-1.45160973072052 1.45160973072052 -2.0515599250793457 1.4516092538833618 -1.4516092538833618 -2.051560640335083 -4.2698564529418945 -4.269856929779053 2.051560401916504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45988655090332 pbc="T T T" -Ta 0.00000000 0.00000000 0.00000000 0.00178818 0.00256649 -0.00021940 -Au -2.88571978 -2.88571978 0.00000000 -0.00266796 -0.00434782 0.00066061 -Au -1.38413739 -1.38413692 -2.05156040 0.00087978 0.00178134 -0.00044118 -2 -Lattice="-2.1218366622924805 2.1218366622924805 -1.5859992504119873 2.1218366622924805 -2.1218366622924805 -1.5859992504119873 -2.909364938735962 -2.909364938735962 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.457586765289307 pbc="T T T" -Au -1.45468175 -1.45468175 -1.58600080 -0.00139300 0.00325847 0.00375228 -Cl 2.12183738 -2.12183595 -1.58600080 0.00139300 -0.00325847 -0.00375226 -2 -Lattice="3.5295536518096924 0.0 -0.0 -0.0 3.5295536518096924 -0.0 -0.0 -0.0 3.5295536518096924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.223365783691406 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 -0.00001434 -0.00153341 -0.00059558 -Au 1.76477683 1.76477683 1.76477683 0.00001433 0.00153342 0.00059558 -3 -Lattice="2.3849809169769287 -2.3849809169769287 2.3849809169769287 3.379443645477295 3.379443645477295 -0.0 -3.379443645477295 -0.0 3.379443645477295" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.925213813781738 pbc="T T T" -Ba 1.92147589 1.45796943 1.92147589 0.00256447 -0.00223633 -0.00141210 -Au -1.39195848 -1.98748350 5.36692905 -0.00195697 0.00012355 -0.00079917 -Au 0.86100382 -0.86100221 4.24044752 -0.00060751 0.00211279 0.00221127 -3 -Lattice="2.6590778827667236 0.0 -0.0 0.0 2.6590778827667236 0.0 -1.3295389413833618 -1.3295389413833618 4.101801872253418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.25462818145752 pbc="T T T" -H 0.00000000 0.00000000 3.05039763 0.00294493 -0.00036947 0.00236896 -H 1.32953894 1.32953894 1.05140448 0.00020766 -0.00174278 -0.00394291 -Au 0.00000000 0.00000000 0.00000000 -0.00315258 0.00211225 0.00157392 -2 -Lattice="-1.6963862180709839 1.6963862180709839 -1.3849881887435913 1.6963862180709839 -1.6963862180709839 -1.3849881887435913 -3.416120767593384 -3.416120767593384 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.666789054870605 pbc="T T T" -Pt -5.11250639 -1.71973634 -1.38498867 0.00038987 -0.00139616 0.00035349 -Au -1.70805991 -1.70806205 -1.38498867 -0.00038987 0.00139616 -0.00035348 -3 -Lattice="-2.365751266479492 2.365751266479492 -1.5858019590377808 2.365751266479492 -2.365751266479492 -1.5858019590377808 -3.767660140991211 -3.767660140991211 1.5858019590377808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.915105819702148 pbc="T T T" -P -1.16135967 -1.16135967 -1.58580232 0.00718055 0.00495800 -0.00042716 -P -0.09452473 -0.09452473 -0.00000031 -0.00528388 -0.00406554 -0.00073618 -Au -2.51177239 -2.51177239 -0.00000031 -0.00189671 -0.00089245 0.00116337 -3 -Lattice="-1.6617180109024048 1.6617180109024048 -1.3545937538146973 1.6617180109024048 -1.6617180109024048 -1.3545937538146973 -7.543322563171387 -7.543322563171387 1.3545937538146973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.377131462097168 pbc="T T T" -Au -5.02888203 -5.02888203 0.00000000 0.00098399 -0.00169707 -0.00045925 -Ne -2.37116790 -2.37116790 -1.35459375 0.00243058 0.00383627 0.00017162 -Ne -0.14327410 -0.14327410 0.00000000 -0.00341457 -0.00213920 0.00028762 -3 -Lattice="1.873469352722168 -1.873469352722168 1.873469352722168 3.306659698486328 3.306659698486328 -0.0 -3.306659698486328 0.0 3.306659698486328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.499502182006836 pbc="T T T" -Er 1.72671044 1.57995057 1.72671044 -0.00010323 -0.00109204 0.00091890 -Au 1.56122541 -1.56122410 1.56122541 -0.00254130 -0.00014412 -0.00011259 -Au 0.45900515 -0.45900378 3.76566482 0.00264454 0.00123615 -0.00080627 -2 -Lattice="3.263524293899536 -0.0 0.0 -0.0 3.263524293899536 -0.0 0.0 -0.0 3.263524293899536" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.84525203704834 pbc="T T T" -Ta 1.63176215 1.63176215 1.63176215 0.00032869 -0.00288421 0.00188593 -Au 0.00000000 0.00000000 0.00000000 -0.00032874 0.00288424 -0.00188594 -3 -Lattice="2.7939016819000244 -2.7939016819000244 2.7939016819000244 3.2550482749938965 3.2550482749938965 -0.0 -3.2550482749938965 -0.0 3.2550482749938965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.031822204589844 pbc="T T T" -Rb 2.01631713 1.23873162 2.01631713 -0.00167103 0.00034107 0.00042362 -Au 2.32825208 -2.32825160 2.32825208 0.00074227 -0.00169378 -0.00258316 -Au 1.24323583 -1.24323535 4.49828386 0.00092876 0.00135271 0.00215954 -3 -Lattice="1.6873244047164917 -1.6873244047164917 1.6873244047164917 3.4248673915863037 3.4248673915863037 -0.0 -3.4248673915863037 -0.0 3.4248673915863037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.528526306152344 pbc="T T T" -Zr 0.04816817 -0.04816817 3.47303629 0.00211801 -0.00389314 0.00499549 -Zr 1.63915586 1.78571165 1.63915646 -0.00461872 0.00508681 -0.00356852 -Au -0.00000020 0.00000020 0.00000040 0.00250069 -0.00119365 -0.00142697 -3 -Lattice="3.3680882453918457 -0.0 0.0 0.0 3.3680882453918457 -0.0 -1.6840441226959229 -1.6840441226959229 4.286349296569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.431629180908203 pbc="T T T" -Pd 1.68404412 1.68404412 1.42878342 -0.00216194 0.00003692 0.00014694 -Au 0.00000000 0.00000000 0.01020593 0.00036655 -0.00066969 0.00014840 -Au 0.00000000 0.00000000 2.84736085 0.00179537 0.00063276 -0.00029533 -3 -Lattice="3.9489753246307373 -0.0 0.0 -0.0 3.9489753246307373 0.0 -1.9744876623153687 -1.9744876623153687 2.6168665885925293" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.691736221313477 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00557533 -0.01195386 -0.01189973 -C 0.00000000 0.00000000 1.98383331 0.00484433 -0.00129966 1.16810369 -C 1.97448766 1.97448766 0.63303339 -0.01041966 0.01325353 -1.15620410 -3 -Lattice="1.5456199645996094 -1.5456199645996094 1.5456199645996094 3.225846767425537 3.225846767425537 -0.0 -3.225846767425537 0.0 3.225846767425537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.043222427368164 pbc="T T T" -Ir 1.59048939 1.63535774 1.59048903 -0.00241711 -0.00079690 -0.00076830 -Au 1.50004303 -1.50004280 1.50004280 -0.00134976 0.00104043 -0.00363811 -Au 0.00070880 -0.00070853 3.22655535 0.00376685 -0.00024351 0.00440643 -3 -Lattice="3.9816715717315674 0.0 0.0 0.0 3.9816715717315674 -0.0 -1.9908357858657837 -1.9908357858657837 7.735901832580566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.345037460327148 pbc="T T T" -K 0.00000000 0.00000000 5.89008141 -0.00049993 0.00013501 0.00145355 -K 1.99083579 1.99083579 1.84582019 0.00091376 0.00054299 -0.00006469 -Au 0.00000000 0.00000000 0.00000000 -0.00041383 -0.00067800 -0.00138887 -3 -Lattice="1.8852109909057617 -1.8852109909057617 1.8852109909057617 3.299490213394165 3.299490213394165 -0.0 -3.299490213394165 0.0 3.299490213394165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.372509956359863 pbc="T T T" -Tm 1.72823441 1.57125723 1.72823441 0.00040887 -0.00049483 0.00211785 -Au 1.57101107 -1.57100976 1.57101107 -0.00119577 -0.00155163 -0.00300059 -Au 0.47117838 -0.47117701 3.77066875 0.00078689 0.00204643 0.00088274 -3 -Lattice="1.5109025239944458 -1.5109025239944458 1.5109025239944458 2.895796537399292 2.895796537399292 0.0 -2.895796537399292 0.0 2.895796537399292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.676443099975586 pbc="T T T" -Ni -0.20981412 0.20981412 2.68598318 -0.00021593 0.00088850 -0.00165865 -Ni 1.72071695 1.17507958 1.72071779 -0.00096925 -0.00009680 0.00173115 -Au 0.00000017 -0.00000017 0.00000096 0.00118518 -0.00079170 -0.00007251 -2 -Lattice="3.323178291320801 -0.0 -0.0 -0.0 3.323178291320801 0.0 0.0 0.0 3.323178291320801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3742389678955078 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00035006 -0.00034497 -0.00103348 -Ne 1.66158915 1.66158915 1.66158915 -0.00035007 0.00034497 0.00103349 -2 -Lattice="3.214613437652588 -0.0 -0.0 -0.0 3.214613437652588 -0.0 0.0 -0.0 3.214613437652588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.653141021728516 pbc="T T T" -Ti 1.60730672 1.60730672 1.60730672 0.00046790 0.00041735 0.00286251 -Au 0.00000000 0.00000000 0.00000000 -0.00046790 -0.00041734 -0.00286252 -3 -Lattice="-1.8560982942581177 1.8560982942581177 -2.626894235610962 1.85609769821167 -1.85609769821167 -2.6268951892852783 -3.5346744060516357 -3.534675121307373 2.62689471244812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.260449409484863 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 0.00543530 0.00215681 -0.00473686 -Au -2.21620226 -2.21620226 0.00000000 0.00321741 0.00503969 0.00328691 -Au -1.31847286 -1.31847227 -2.62689471 -0.00865270 -0.00719649 0.00144993 -3 -Lattice="1.6517592668533325 -1.6517592668533325 1.6517592668533325 3.2879810333251953 3.2879810333251953 0.0 -3.2879810333251953 0.0 3.2879810333251953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.307648658752441 pbc="T T T" -Cd 1.64658046 1.64140093 1.64658046 0.00160248 0.00236330 0.00003767 -Au 1.56118393 -1.56118369 1.56118393 -0.03615001 0.02928828 -0.03317536 -Au 0.09575518 -0.09575489 3.38373637 0.03454752 -0.03165158 0.03313768 -3 -Lattice="-4.089682102203369 4.089682102203369 -1.975509524345398 4.089682102203369 -4.089682102203369 -1.975509524345398 -4.909608840942383 -4.909608840942383 1.975509524345398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.34636116027832 pbc="T T T" -Au -3.27307415 -3.27307415 0.00000000 0.00529477 0.00669461 -0.00074190 -I -1.94492173 -1.94492173 -1.97550952 0.07568511 0.07773843 -0.00506497 -I -4.60122681 -4.60122681 -1.97550952 -0.08097988 -0.08443305 0.00580687 -3 -Lattice="3.8147060871124268 -3.8147060871124268 3.8147060871124268 2.943011999130249 2.943011999130249 -0.0 -2.943011999130249 0.0 2.943011999130249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.499812126159668 pbc="T T T" -Ca 1.88626528 -1.88626528 4.82927990 0.03046458 -0.03071709 0.02748272 -Ca 1.92843914 1.01457286 1.92844164 -0.03106518 0.02946947 -0.02947765 -Au -0.00000083 0.00000083 0.00000167 0.00060060 0.00124762 0.00199493 -2 -Lattice="-1.7569847106933594 1.7569847106933594 -2.484795331954956 1.7569842338562012 -1.7569842338562012 -2.4847960472106934 -2.484795331954956 -2.484795331954956 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.987922668457031 pbc="T T T" -Tm 0.00000000 0.00000000 0.00000000 0.00091401 -0.00040627 0.00008931 -Au -1.24239790 -1.24239731 -2.48479557 -0.00091400 0.00040627 -0.00008931 -2 -Lattice="-1.7660675048828125 1.7660675048828125 -2.49756121635437 1.7660669088363647 -1.7660669088363647 -2.4975621700286865 -2.4975101947784424 -2.4975101947784424 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.365174293518066 pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 -0.00119660 -0.00026418 -0.00162140 -Au -1.24875534 -1.24875474 -2.49756169 0.00119660 0.00026418 0.00162140 -2 -Lattice="4.018932342529297 -0.0 0.0 -0.0 4.018932342529297 -0.0 0.0 -0.0 4.018932342529297" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.0552144050598145 pbc="T T T" -Rb 2.00946617 2.00946617 2.00946617 0.00028458 -0.00005548 0.00177665 -Au 0.00000000 0.00000000 0.00000000 -0.00028461 0.00005547 -0.00177665 -2 -Lattice="-1.6453821659088135 1.6453821659088135 -1.3796995878219604 1.6453821659088135 -1.6453821659088135 -1.3796995878219604 -3.3832664489746094 -3.3832664489746094 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.370543479919434 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 -0.00144044 -0.00029931 -0.00021454 -Au -1.69163322 -1.69163322 -1.37969959 0.00144044 0.00029931 0.00021452 -2 -Lattice="3.7173426151275635 -0.0 -0.0 0.0 3.7173426151275635 0.0 -0.0 0.0 3.7173426151275635" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.435537338256836 pbc="T T T" -La 1.85867131 1.85867131 1.85867131 0.00043757 0.00052785 -0.00030810 -Au 0.00000000 0.00000000 0.00000000 -0.00043757 -0.00052785 0.00030810 -2 -Lattice="-1.6272536516189575 1.6272536516189575 -2.301283359527588 1.6272531747817993 -1.6272531747817993 -2.301284074783325 -2.301283359527588 -2.301283359527588 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.837696075439453 pbc="T T T" -Mg 0.00000000 0.00000000 0.00000000 0.00057354 0.00081844 -0.00070781 -Au -1.15064192 -1.15064144 -2.30128384 -0.00057355 -0.00081844 0.00070780 -3 -Lattice="1.5137163400650024 -1.5137163400650024 1.5137163400650024 3.264770030975342 3.264770030975342 -0.0 -3.264770030975342 -0.0 3.264770030975342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.292381286621094 pbc="T T T" -Os 1.59282875 1.67194057 1.59282875 0.00663694 0.00221197 -0.00262887 -Au 1.26143026 -1.26143098 1.26143026 -0.00466294 -0.00087012 0.00100886 -Au 0.17317355 -0.17317434 3.43794346 -0.00197405 -0.00134186 0.00162005 -3 -Lattice="-1.5789716243743896 1.5789716243743896 -1.7194405794143677 1.578971266746521 -1.578971266746521 -1.7194411754608154 -4.9709343910217285 -4.9709343910217285 1.7194408178329468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.846845626831055 pbc="T T T" -Au -3.27164435 -3.27164435 -0.00000000 -0.00606742 -0.00769858 -0.00049110 -Au -1.69929028 -1.69928992 -1.71944082 0.00826668 0.00881977 -0.00039754 -Se 0.00000000 0.00000000 0.00000000 -0.00219924 -0.00112121 0.00088865 -2 -Lattice="3.2368123531341553 0.0 -0.0 0.0 3.2368123531341553 0.0 -0.0 0.0 3.2368123531341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.325774192810059 pbc="T T T" -Ga 1.61840618 1.61840618 1.61840618 -0.00081085 -0.00198946 0.00008015 -Au 0.00000000 0.00000000 0.00000000 0.00081085 0.00198946 -0.00008015 -3 -Lattice="3.187702178955078 0.0 0.0 0.0 3.187702178955078 0.0 -1.593851089477539 -1.593851089477539 4.532077789306641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.799583435058594 pbc="T T T" -Li 1.59385109 1.59385109 1.51069236 -0.00237676 0.00208434 -0.00267007 -Au 0.00000000 0.00000000 0.10853488 0.00199297 0.00082674 -0.00377037 -Au 0.00000000 0.00000000 2.91284966 0.00038379 -0.00291111 0.00644045 -3 -Lattice="2.741833448410034 0.0 0.0 0.0 2.741833448410034 0.0 -1.370916724205017 -1.370916724205017 6.312537670135498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.969324111938477 pbc="T T T" -Tc 1.37091672 1.37091672 2.10417891 -0.00149588 -0.00011284 -0.00194159 -Au 0.00000000 0.00000000 0.07623817 -0.00037779 0.00085350 0.00663082 -Au 0.00000000 0.00000000 4.13211966 0.00187369 -0.00074067 -0.00468925 -2 -Lattice="-1.5057117938995361 1.5057117938995361 -2.1293985843658447 1.5057122707366943 -1.5057122707366943 -2.1293978691101074 -2.9186367988586426 -2.9186367988586426 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.371020317077637 pbc="T T T" -Hg -1.45931888 -1.45931935 -2.12939763 -0.00101904 -0.00094758 -0.00093421 -Au -0.00000065 -0.00000065 0.00000060 0.00101904 0.00094758 0.00093421 -3 -Lattice="-1.8670353889465332 1.8670353889465332 -1.593514323234558 1.8670353889465332 -1.8670353889465332 -1.593514323234558 -3.6170051097869873 -3.6170051097869873 1.593514323234558" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.126681327819824 pbc="T T T" -Au -2.52994108 -2.52994108 0.00000000 -0.00399280 -0.00360215 -0.00276946 -Au -1.08706379 -1.08706379 -1.59351432 0.00066239 0.00054526 0.00511040 -O 0.00000000 0.00000000 0.00000000 0.00333042 0.00305682 -0.00234093 -3 -Lattice="3.4394359588623047 -0.0 -0.0 -0.0 3.4394359588623047 -0.0 -1.7197179794311523 -1.7197179794311523 4.436094284057617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.423898696899414 pbc="T T T" -Nb 0.00000000 0.00000000 2.95150423 0.00045904 -0.00112043 0.00426322 -Nb 1.71971798 1.71971798 1.48459017 -0.00107621 0.00053842 -0.00335339 -Au 0.00000000 0.00000000 0.00000000 0.00061716 0.00058204 -0.00090984 -2 -Lattice="-1.7648810148239136 1.7648810148239136 -2.495918035507202 1.7648805379867554 -1.7648805379867554 -2.4959187507629395 -2.4959182739257812 -2.4959182739257812 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.22274112701416 pbc="T T T" -Tl -1.24795902 -1.24795842 -2.49591756 0.00015822 -0.00085530 -0.00001669 -Au 0.00000035 0.00000035 0.00000071 -0.00015822 0.00085531 0.00001671 -3 -Lattice="1.5773276090621948 -1.5773276090621948 1.5773276090621948 3.3054633140563965 3.3054633140563965 -0.0 -3.3054633140563965 0.0 3.3054633140563965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.192617416381836 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00380961 0.00892473 -0.00038452 -S -1.10182106 1.10182106 2.20364213 -0.00065429 -0.00819551 -0.00121322 -S 1.10182106 2.20364213 1.10182106 0.00446390 -0.00072924 0.00159773 -3 -Lattice="-1.7305196523666382 1.7305196523666382 -1.4169166088104248 1.7305196523666382 -1.7305196523666382 -1.4169166088104248 -7.294341564178467 -7.294341564178467 1.4169166088104248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.491635799407959 pbc="T T T" -Ar 0.00000000 0.00000000 0.00000000 -0.00066625 -0.00026011 -0.00023485 -Au -4.56560373 -4.56560373 0.00000000 -0.00451726 -0.00462292 0.00007927 -Au -2.72873783 -2.72873783 -1.41691661 0.00518352 0.00488304 0.00015557 -3 -Lattice="-1.9757198095321655 1.9757198095321655 -1.6148569583892822 1.9757198095321655 -1.9757198095321655 -1.6148569583892822 -7.763866424560547 -7.763866424560547 1.6148569583892822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8185691833496094 pbc="T T T" -Au -5.17591238 -5.17591238 0.00000000 -0.00022479 -0.00277013 -0.00109658 -Kr -2.71671867 -2.71671867 -1.61485696 0.00544204 0.00491804 0.00097433 -Kr -7.63510609 -7.63510609 -1.61485696 -0.00521725 -0.00214788 0.00012225 -3 -Lattice="-1.7012735605239868 1.7012735605239868 -2.4061036109924316 1.701272964477539 -1.701272964477539 -2.406104326248169 -3.6033425331115723 -3.6033432483673096 2.4061038494110107" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.779214859008789 pbc="T T T" -Nd -1.00229120 -1.00229061 -2.40610337 0.00189006 0.00165146 0.00021762 -Nd -3.80216789 -3.80216742 -2.40610337 -0.00236203 -0.00169243 -0.00046414 -Au -2.40222931 -2.40222931 0.00000068 0.00047197 0.00004097 0.00024652 -2 -Lattice="-1.818916916847229 1.818916916847229 -1.401631474494934 1.818916916847229 -1.818916916847229 -1.401631474494934 -3.52260160446167 -3.52260160446167 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.451895713806152 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 -0.00050688 0.00085449 -0.00035069 -Au -1.76130080 -1.76130080 -1.40163147 0.00050688 -0.00085449 0.00035070 -3 -Lattice="2.837602138519287 -0.0 0.0 0.0 2.837602138519287 0.0 -1.4188010692596436 -1.4188010692596436 6.043032646179199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.58927059173584 pbc="T T T" -Pt 1.41880107 1.41880107 2.01434445 -0.00102157 -0.00016025 0.00072136 -Au 0.00000000 0.00000000 0.02925635 -0.00082868 -0.00082771 -0.00496906 -Au 0.00000000 0.00000000 3.99943280 0.00185027 0.00098797 0.00424771 -3 -Lattice="1.5242879390716553 -1.5242879390716553 1.5242879390716553 2.854313611984253 2.854313611984253 0.0 -2.854313611984253 0.0 2.854313611984253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.840295791625977 pbc="T T T" -Co -0.18929403 0.18929403 2.66502070 0.00055284 0.00099904 -0.00033356 -Co 1.71358180 1.14073181 1.71358287 -0.00069683 -0.00215187 0.00002909 -Au -0.00000009 0.00000009 0.00000098 0.00014399 0.00115281 0.00030447 -3 -Lattice="1.5799745321273804 -1.5799745321273804 1.5799745321273804 3.2563843727111816 3.2563843727111816 0.0 -3.2563843727111816 0.0 3.2563843727111816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.451444625854492 pbc="T T T" -Ta 1.61212015 1.64426494 1.61212015 -0.00125512 -0.00069875 -0.00220934 -Au 1.31664598 -1.31664515 1.31664598 -0.00055221 -0.00018323 0.00210553 -Au 0.23118451 -0.23118369 3.48756886 0.00180736 0.00088200 0.00010381 -2 -Lattice="3.172471284866333 0.0 -0.0 0.0 3.172471284866333 -0.0 0.0 -0.0 3.172471284866333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.527518272399902 pbc="T T T" -Pt 1.58623564 1.58623564 1.58623564 -0.00029793 0.00118220 -0.00193358 -Au 0.00000000 0.00000000 0.00000000 0.00029795 -0.00118219 0.00193359 -3 -Lattice="3.680372476577759 -0.0 -0.0 -0.0 3.680372476577759 -0.0 -1.8401862382888794 -1.8401862382888794 4.460858345031738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.28168773651123 pbc="T T T" -Y 1.84018624 1.84018624 1.48695254 -0.00142754 0.00146570 -0.00005291 -Au 0.00000000 0.00000000 0.00311413 0.00110816 -0.00070230 0.00643573 -Au 0.00000000 0.00000000 2.97079110 0.00031939 -0.00076339 -0.00638281 -3 -Lattice="-1.9324796199798584 1.9324796199798584 -1.5712755918502808 1.9324796199798584 -1.9324796199798584 -1.5712755918502808 -4.49411678314209 -4.49411678314209 1.5712755918502808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.278104782104492 pbc="T T T" -Au -3.00976133 -3.00976133 0.00000000 -0.00385308 -0.00565428 0.00217806 -Au -1.48435557 -1.48435557 -1.57127559 0.00669448 0.00665845 0.00075714 -Cl 0.00000000 0.00000000 0.00000000 -0.00284142 -0.00100418 -0.00293517 -3 -Lattice="3.2204747200012207 -3.2204747200012207 3.2204747200012207 2.534014940261841 2.534014940261841 0.0 -2.534014940261841 -0.0 2.534014940261841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.948006629943848 pbc="T T T" -Au 3.18012190 -3.18012190 3.18012190 -0.00012204 0.00282673 -0.00166639 -Au 1.34266555 -1.34266555 3.87668061 -0.00143067 -0.00306648 0.00360264 -Br 1.91816378 0.61585116 1.91816378 0.00155273 0.00023970 -0.00193623 -3 -Lattice="-1.371052861213684 1.371052861213684 -1.9394934177398682 1.3710525035858154 -1.3710525035858154 -1.939494013786316 -4.1364312171936035 -4.136431694030762 1.9394936561584473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.7951602935791 pbc="T T T" -Rh -1.30370605 -1.30370569 -1.93949318 -0.00565944 -0.00207710 0.00075433 -Rh -0.07510640 -0.07510640 0.00000055 0.00436882 0.00214670 -0.00005995 -Au -2.75762177 -2.75762177 0.00000055 0.00129062 -0.00006955 -0.00069437 -2 -Lattice="3.003422498703003 -0.0 -0.0 0.0 3.003422498703003 0.0 -0.0 0.0 3.003422498703003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.469039916992188 pbc="T T T" -Fe 1.50171125 1.50171125 1.50171125 -0.00265457 -0.00221251 -0.00091993 -Au 0.00000000 0.00000000 0.00000000 0.00265455 0.00221252 0.00091993 -3 -Lattice="-1.9017692804336548 1.9017692804336548 -2.689547061920166 1.901768684387207 -1.901768684387207 -2.6895477771759033 -4.290057182312012 -4.290058135986328 2.689547300338745" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.951030731201172 pbc="T T T" -Cs 1.90176868 -1.90176868 -2.68954706 0.00054876 0.00205446 0.00013151 -Au -2.24758720 -2.24758720 0.00000076 -0.00028441 -0.00094477 0.00121004 -Au -2.04247093 -2.04247022 -2.68954659 -0.00026436 -0.00110967 -0.00134155 -3 -Lattice="2.724719762802124 -2.724719762802124 2.724719762802124 2.798938035964966 2.798938035964966 0.0 -2.798938035964966 0.0 2.798938035964966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.064571380615234 pbc="T T T" -Sn 1.84121895 0.95771712 1.84121895 0.00062953 0.00133676 -0.00037324 -Au 2.71107340 -2.71107531 2.71107340 0.01095586 -0.01421661 0.01233030 -Au 0.89714622 -0.89714813 3.69608426 -0.01158540 0.01287983 -0.01195707 -3 -Lattice="3.3028783798217773 0.0 -0.0 0.0 3.3028783798217773 -0.0 -1.6514391899108887 -1.6514391899108887 5.7253875732421875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.018974304199219 pbc="T T T" -Sc 0.00000000 0.00000000 4.02299213 0.00114588 -0.00077689 0.00242799 -Sc 1.65143931 1.65143931 1.70239544 -0.00180396 0.00058785 -0.00375705 -Au 0.00000000 0.00000000 0.00000000 0.00065808 0.00018905 0.00132908 -3 -Lattice="2.7432398796081543 -0.0 0.0 0.0 2.7432398796081543 0.0 -1.3716199398040771 -1.3716199398040771 5.821269512176514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.526416778564453 pbc="T T T" -Ru 0.00000000 0.00000000 3.72711015 0.00187939 -0.00008614 0.00546640 -Ru 1.37161994 1.37161994 2.09415936 -0.00168028 -0.00043820 -0.00653154 -Au 1.37161994 1.37161994 5.82126951 -0.00019910 0.00052436 0.00106514 -3 -Lattice="-2.3632805347442627 2.3632805347442627 -1.5876655578613281 2.3632805347442627 -2.3632805347442627 -1.5876655578613281 -3.4243435859680176 -3.4243435859680176 1.5876655578613281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.135801315307617 pbc="T T T" -Au -2.46575093 -2.46575093 0.00000000 0.00214964 -0.00050408 0.00267338 -Au -0.95859271 -0.95859271 -1.58766556 -0.00115895 -0.00422850 -0.00279801 -C 0.00000000 0.00000000 0.00000000 -0.00099065 0.00473259 0.00012465 -3 -Lattice="2.98836350440979 0.0 -0.0 0.0 2.98836350440979 -0.0 -1.494181752204895 -1.494181752204895 5.559423446655273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.123231887817383 pbc="T T T" -Ti 0.00000000 0.00000000 3.69031835 -0.00257972 -0.00079167 0.00096896 -Ti 1.49418175 1.49418175 1.86910510 0.00155222 0.00116001 0.00159399 -Au 0.00000000 0.00000000 0.00000000 0.00102751 -0.00036835 -0.00256293 -3 -Lattice="3.7027199268341064 0.0 -0.0 0.0 3.7027199268341064 0.0 -1.8513599634170532 -1.8513599634170532 4.224729061126709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.238662719726562 pbc="T T T" -Sn 1.85135996 1.85135996 1.40824330 -0.00034062 -0.00192179 -0.00117438 -Au 1.85135996 1.85135996 4.21260738 0.00097532 0.00078956 -0.00138274 -Au 0.00000000 0.00000000 2.82860827 -0.00063471 0.00113224 0.00255712 -2 -Lattice="3.1274406909942627 -0.0 0.0 0.0 3.1274406909942627 -0.0 -0.0 -0.0 3.1274406909942627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.991798400878906 pbc="T T T" -Os 1.56372035 1.56372035 1.56372035 -0.00062932 -0.00315360 -0.00168555 -Au 0.00000000 0.00000000 0.00000000 0.00062933 0.00315357 0.00168559 -2 -Lattice="2.8536112308502197 0.0 -0.0 0.0 2.8536112308502197 -0.0 0.0 -0.0 2.8536112308502197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.53512954711914 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00370000 0.00180744 -0.00245471 -N 1.42680562 1.42680562 1.42680562 -0.00370000 -0.00180744 0.00245472 -2 -Lattice="3.139237403869629 0.0 0.0 0.0 3.139237403869629 -0.0 0.0 -0.0 3.139237403869629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.48701000213623 pbc="T T T" -Ir 1.56961870 1.56961870 1.56961870 -0.00325073 -0.00773338 -0.00078661 -Au 0.00000000 0.00000000 0.00000000 0.00325074 0.00773339 0.00078658 -3 -Lattice="-1.8037400245666504 1.8037400245666504 -1.4942052364349365 1.8037400245666504 -1.8037400245666504 -1.4942052364349365 -6.867584228515625 -6.867584228515625 1.4942052364349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.879905700683594 pbc="T T T" -Au -4.27613592 -4.27613592 0.00000000 -0.00885111 -0.00934143 -0.00027521 -Au -2.59144831 -2.59144831 -1.49420524 0.00693834 0.00716710 -0.00034055 -Kr 0.00000000 0.00000000 0.00000000 0.00191280 0.00217436 0.00061584 -2 -Lattice="-1.511378288269043 1.511378288269043 -2.137458086013794 1.5113778114318848 -1.5113778114318848 -2.1374588012695312 -2.1375768184661865 -2.1375768184661865 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.990096092224121 pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 -0.00150583 0.00030534 -0.00033863 -Au -1.06878865 -1.06878817 -2.13745832 0.00150582 -0.00030533 0.00033863 -3 -Lattice="1.6749417781829834 -1.6749417781829834 1.6749417781829834 3.5421457290649414 3.5421457290649414 -0.0 -3.5421457290649414 -0.0 3.5421457290649414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.002938270568848 pbc="T T T" -Na -0.10395203 0.10395203 3.43819332 -0.01677847 0.01438545 -0.01386395 -Na 1.77889407 1.76325166 1.77889383 0.01490605 -0.01402138 0.01628802 -Au 0.00000010 -0.00000010 -0.00000021 0.00187244 -0.00036407 -0.00242406 -3 -Lattice="-1.702439546585083 1.702439546585083 -2.4105238914489746 1.7024390697479248 -1.7024390697479248 -2.410524606704712 -4.6125922203063965 -4.612592697143555 2.410524368286133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.854671478271484 pbc="T T T" -Pb -3.28829741 -3.28829741 0.00000000 0.00555105 0.00435388 0.00108899 -Pb -1.32429540 -1.32429492 -2.41052437 -0.00489387 -0.00446589 -0.00002693 -Au 0.00000000 0.00000000 0.00000000 -0.00065717 0.00011199 -0.00106207 -3 -Lattice="-1.384839415550232 1.384839415550232 -1.9638136625289917 1.384839415550232 -1.384839415550232 -1.9638136625289917 -5.11946964263916 -5.11946964263916 1.9638136625289917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.982675552368164 pbc="T T T" -As -1.82593870 -1.82593870 -1.96381450 -0.00301801 -0.00138254 0.00035383 -As -5.00002003 -5.00002003 -1.96381450 0.00093369 -0.00008215 -0.00066370 -Au -3.41297936 -3.41297936 -0.00000083 0.00208432 0.00146473 0.00030988 -3 -Lattice="-1.3706836700439453 1.3706836700439453 -1.938915729522705 1.370683193206787 -1.370683193206787 -1.9389163255691528 -4.464005947113037 -4.464006423950195 1.9389159679412842" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.96830177307129 pbc="T T T" -Tc 0.00000000 0.00000000 0.00000000 0.00176476 -0.00036524 -0.00077131 -Au -3.02978063 -3.02978063 0.00000000 -0.00745323 -0.00346753 0.00022781 -Au -1.43422556 -1.43422508 -1.93891597 0.00568852 0.00383274 0.00054356 -3 -Lattice="-1.675161361694336 1.675161361694336 -1.3673532009124756 1.675161361694336 -1.675161361694336 -1.3673532009124756 -7.340758800506592 -7.340758800506592 1.3673532009124756" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.151738166809082 pbc="T T T" -Au -4.61820602 -4.61820602 0.00000000 -0.01388013 -0.01397337 -0.00064327 -Au -2.72255301 -2.72255301 -1.36735320 0.01462625 0.01452129 0.00056129 -Ne 1.67516136 -1.67516136 -1.36735320 -0.00074613 -0.00054793 0.00008199 -3 -Lattice="-1.9119677543640137 1.9119677543640137 -2.70395827293396 1.911967158317566 -1.911967158317566 -2.7039589881896973 -3.2504425048828125 -3.2504429817199707 2.703958749771118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.35791301727295 pbc="T T T" -Dy -1.19145453 -1.19145393 -2.70395803 0.01534208 0.01843752 -0.00110790 -Dy -3.14246917 -3.14246845 -2.70395803 -0.01103297 -0.01602887 0.00125336 -Au -2.16696167 -2.16696167 0.00000076 -0.00430910 -0.00240865 -0.00014546 -3 -Lattice="1.8607304096221924 -1.8607304096221924 1.8607304096221924 3.3167402744293213 3.3167402744293213 -0.0 -3.3167402744293213 0.0 3.3167402744293213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.8093843460083 pbc="T T T" -Dy 1.72582400 1.59091699 1.72582400 -0.00086249 0.00264924 0.00019692 -Au 1.55060971 -1.55060899 1.55060971 -0.00233894 -0.00195782 -0.00036041 -Au 0.44502848 -0.44502780 3.76176882 0.00320144 -0.00069141 0.00016347 -3 -Lattice="2.7802274227142334 0.0 0.0 0.0 2.7802274227142334 0.0 -1.3901137113571167 -1.3901137113571167 5.828713893890381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.459827423095703 pbc="T T T" -Os 0.00000000 0.00000000 3.73185921 0.00114574 -0.00395069 0.01024639 -Os 1.39011371 1.39011371 2.09685493 -0.00149705 0.00305242 -0.01497785 -Au 0.00000000 0.00000000 0.00000000 0.00035132 0.00089827 0.00473145 -3 -Lattice="-1.3096355199813843 1.3096355199813843 -1.8519076108932495 1.3096351623535156 -1.3096351623535156 -1.8519082069396973 -3.829636812210083 -3.829637050628662 1.8519078493118286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.493244171142578 pbc="T T T" -Fe -1.12205541 -1.12205493 -1.85190737 -0.00267109 -0.00402279 -0.00095914 -Fe -0.15449288 -0.15449288 0.00000052 0.00394051 0.00200540 0.00155049 -Au -2.55309248 -2.55309248 0.00000052 -0.00126939 0.00201745 -0.00059132 -3 -Lattice="-2.586193323135376 2.586193323135376 -1.9022756814956665 2.586193323135376 -2.586193323135376 -1.9022756814956665 -4.292916774749756 -4.292916774749756 1.9022756814956665" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.687141418457031 pbc="T T T" -Au -2.86194491 -2.86194491 0.00000000 -0.00111191 -0.00440301 -0.00142034 -Br -1.65947878 -1.65947878 -1.90227568 0.00086898 -0.00027402 -0.00223471 -Br -4.06441069 -4.06441069 -1.90227568 0.00024296 0.00467701 0.00365504 -2 -Lattice="3.175201892852783 0.0 0.0 0.0 3.175201892852783 0.0 0.0 0.0 3.175201892852783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.486295700073242 pbc="T T T" -Al 1.58760095 1.58760095 1.58760095 -0.00262742 -0.00130587 -0.00066470 -Au 0.00000000 0.00000000 0.00000000 0.00262742 0.00130586 0.00066469 -3 -Lattice="1.598497748374939 -1.598497748374939 1.598497748374939 3.4064102172851562 3.4064102172851562 -0.0 -3.4064102172851562 -0.0 3.4064102172851562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.682716369628906 pbc="T T T" -Na 1.66830337 1.73810816 1.66830337 -0.00010641 -0.00264418 0.00108969 -Au 1.33208215 -1.33208084 1.33208215 0.00046049 0.00071651 -0.00206145 -Au 0.19661213 -0.19661076 3.60302234 -0.00035407 0.00192768 0.00097174 -2 -Lattice="-1.8585485219955444 1.8585485219955444 -2.628364086151123 1.8585479259490967 -1.8585479259490967 -2.6283650398254395 -2.6283531188964844 -2.6283531188964844 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.43427848815918 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00102539 -0.00105297 -0.00069022 -Au -1.31417692 -1.31417632 -2.62836456 -0.00102539 0.00105298 0.00069021 -3 -Lattice="2.4835867881774902 0.0 -0.0 0.0 2.4835867881774902 -0.0 -1.2417933940887451 -1.2417933940887451 10.00866985321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.245634078979492 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00148319 0.00119736 0.00780544 -S 0.00000000 0.00000000 6.78318024 0.00056383 -0.00016645 0.00332881 -S 1.24179339 1.24179339 3.22548985 -0.00204700 -0.00103092 -0.01113425 -3 -Lattice="2.930936098098755 -2.930936098098755 2.930936098098755 2.752868413925171 2.752868413925171 -0.0 -2.752868413925171 -0.0 2.752868413925171" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.776121616363525 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00206910 0.00235364 -0.00086018 -Cl 1.27728665 -1.27728665 4.03015518 -0.04630771 0.04081916 -0.04771867 -Cl 1.65364945 1.09921896 1.65364945 0.04423860 -0.04317278 0.04857887 -2 -Lattice="1.9914922714233398 0.0 1.9914922714233398 1.9914922714233398 -1.9914922714233398 -0.0 3.9665050506591797 1.9750126600265503 -1.9750126600265503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.444626808166504 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 -0.00115061 -0.00022965 0.00037270 -Au 3.97474480 -0.00823981 0.00823981 0.00115061 0.00022965 -0.00037269 -3 -Lattice="2.4665398597717285 -0.0 2.4665398597717285 2.4665398597717285 0.0 -2.4665398597717285 -2.4665398597717285 6.263272762298584 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.03303337097168 pbc="T T T" -Bi 2.46653914 5.99375916 0.00000000 0.00036205 0.09261934 0.00123398 -Bi 2.46653914 2.35727382 0.00000000 -0.00061169 -0.09146351 0.00106618 -Au -0.00000070 4.17551661 0.00000000 0.00024965 -0.00115583 -0.00230016 -3 -Lattice="-2.0024940967559814 -0.0 -2.0024940967559814 0.0 -3.774373769760132 0.0 -3.0983190536499023 1.887186884880066 5.100813388824463" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.880984306335449 pbc="T T T" -Hg -2.45011353 -1.88718629 0.44761994 0.00451525 0.00059035 -0.00411370 -Hg -5.01846933 -1.88718629 3.01597595 -0.00474260 -0.00052369 0.00437983 -Au -2.73304439 0.00000055 2.73304486 0.00022734 -0.00006665 -0.00026612 -2 -Lattice="2.021496534347534 0.0 2.021496534347534 2.021496534347534 -2.021496534347534 -0.0 4.361557483673096 2.3400611877441406 -2.3400611877441406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.900887966156006 pbc="T T T" -Au 4.20227528 0.15928233 -0.15928233 0.00010666 -0.00034033 0.00126739 -Se 0.00000000 0.00000000 0.00000000 -0.00010664 0.00034034 -0.00126739 -2 -Lattice="2.7671077251434326 -8.700000080352766e-07 2.767108201980591 2.767108201980591 -2.7671077251434326 -8.700000080352766e-07 3.6894772052764893 0.9223700165748596 -0.9223687052726746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.838881492614746 pbc="T T T" -Sc 0.00000000 0.00000000 0.00000000 0.00262827 0.00032088 0.00153092 -Au 4.61184645 -0.92236930 0.92236930 -0.00262827 -0.00032087 -0.00153092 -3 -Lattice="-2.6400034427642822 -0.0 -2.6400034427642822 2.6400034427642822 -2.6400034427642822 0.0 -3.2860352993011475 -3.2860352993011475 3.2860352993011475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.343600273132324 pbc="T T T" -Pr 0.12811783 0.12811783 -0.12811783 -0.00085369 -0.00222242 0.00718514 -Pr -1.43880641 -4.07880974 1.43880641 0.00128501 0.00124706 -0.00675630 -Au -1.97534597 -1.97534597 -0.66465741 -0.00043133 0.00097538 -0.00042882 -3 -Lattice="-2.5341291427612305 -0.0 -2.5341291427612305 2.5341291427612305 -2.5341291427612305 0.0 -3.220097541809082 -3.220097541809082 3.220097541809082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.9501314163208 pbc="T T T" -Au -1.87769115 -1.87769115 -0.65643728 0.00062283 0.00191595 -0.00197636 -Au 2.49374604 -2.57451224 0.04038388 0.00100810 -0.00174551 0.00055483 -Br -1.30202138 -3.83615041 1.30202210 -0.00163091 -0.00017045 0.00142153 -3 -Lattice="1.8619494438171387 -0.0 1.8619494438171387 1.8619494438171387 -0.0 -1.8619494438171387 -1.8619494438171387 10.301955223083496 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.077130079269409 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00024680 0.00145385 -0.00024357 -Ne 1.86194944 3.68876529 0.00000000 0.00011528 -0.00154936 -0.00005137 -Ne 0.00000000 6.61318970 0.00000000 0.00013151 0.00009551 0.00029493 -3 -Lattice="-2.3308093547821045 -0.0 -2.3308093547821045 2.3308093547821045 -2.3308093547821045 -0.0 -3.3450753688812256 -3.3450753688812256 3.3450753688812256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.347219467163086 pbc="T T T" -As -1.45311499 -3.78392339 1.45311499 0.00222016 0.00375181 -0.00340370 -Au -1.92039025 -1.92038929 -0.41041902 -0.06132135 -0.06311247 0.06160327 -Au -3.31664920 -3.31664801 3.31664920 0.05910121 0.05936065 -0.05819957 -3 -Lattice="1.93966543674469 -0.0 1.93966543674469 1.93966543674469 -0.0 -1.93966543674469 -1.93966543674469 6.318491458892822 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.935623168945312 pbc="T T T" -Os 0.00000000 4.21232748 0.00000000 0.00020914 -0.00074736 -0.00132155 -Au 1.93966544 6.24974585 0.00000000 -0.00051962 0.01288694 -0.00031237 -Au 1.93966544 2.17490864 0.00000000 0.00031044 -0.01213956 0.00163393 -2 -Lattice="1.987207293510437 -0.0 1.987207293510437 1.987207293510437 -1.987207293510437 0.0 3.766042470932007 1.7788351774215698 -1.7788351774215698" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.311006546020508 pbc="T T T" -Cu 0.00000000 0.00000000 0.00000000 0.00048472 -0.00019141 0.00033887 -Au 3.87022853 -0.10418607 0.10418607 -0.00048473 0.00019142 -0.00033886 -3 -Lattice="-2.1168582439422607 0.0 -2.1168582439422607 2.1168582439422607 -2.1168582439422607 -0.0 -2.365609884262085 -2.365609884262085 2.365609884262085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.858979225158691 pbc="T T T" -B -1.97134054 -1.97134054 1.97134054 -0.00027310 0.00015516 0.00033149 -B -1.26572108 -3.38257933 1.26572108 -0.00138363 -0.00020320 -0.00133480 -Au -1.49415493 -1.49415493 -0.62270325 0.00165671 0.00004803 0.00100330 -3 -Lattice="-1.7879478931427002 0.0 -1.7879478931427002 -0.0 -2.5285403728485107 0.0 -2.437640905380249 1.2642701864242554 4.225588798522949" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.90143585205078 pbc="T T T" -Au -2.00451231 -1.26427019 0.21656477 -0.00041474 -0.00029670 0.00080728 -C -3.53206468 -1.26427019 1.74411714 -0.00752932 -0.01672415 0.00367532 -C -2.91460085 0.00000000 2.91460133 0.00794414 0.01702084 -0.00448258 -3 -Lattice="-3.245195150375366 0.0 -3.245195150375366 -0.0 -4.589395523071289 -0.0 -1.546961784362793 2.2946977615356445 4.79215669631958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.508436679840088 pbc="T T T" -Cs -2.11303973 0.00000000 2.11304021 -0.00210829 -0.00119121 0.00093248 -Au -2.80280256 -2.29469776 -0.44239205 0.01079294 0.00700109 -0.01405069 -Au -4.66847229 -2.29469776 1.42327750 -0.00868464 -0.00580988 0.01311821 -3 -Lattice="2.033280611038208 -0.0 2.033280611038208 2.033280611038208 0.0 -2.033280611038208 -2.033280611038208 4.877089977264404 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.310247421264648 pbc="T T T" -Au 2.03327990 4.67565250 0.00000000 0.00771651 0.00495709 0.00070061 -Au 2.03327990 1.82713485 0.00000000 -0.00932089 -0.01126635 -0.00300888 -N -0.00000058 3.25139380 0.00000000 0.00160439 0.00630921 0.00230829 -2 -Lattice="2.1453640460968018 -0.0 2.1453640460968018 2.1453640460968018 -0.0 -2.1453640460968018 -0.0 4.088609218597412 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.65278148651123 pbc="T T T" -Zr 2.14536333 2.04430461 0.00000000 0.00008908 -0.00097273 0.00017384 -Au -0.00000061 0.00000000 0.00000000 -0.00008907 0.00097273 -0.00017386 -3 -Lattice="2.9364633560180664 0.0 2.9364633560180664 2.9364633560180664 0.0 -2.9364633560180664 -2.9364633560180664 8.258028984069824 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.060645580291748 pbc="T T T" -Rb 2.93646264 1.92131114 0.00000000 0.00208250 0.01069845 -0.00123091 -Rb -0.00000083 6.33671761 0.00000000 -0.00091580 -0.00962967 0.00170176 -Au -0.00000083 0.00000000 0.00000000 -0.00116669 -0.00106879 -0.00047085 -3 -Lattice="-1.968990445137024 0.0 -1.968990445137024 1.968990445137024 -1.968990445137024 0.0 -4.019896507263184 -4.019896507263184 4.019896507263184" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.523927688598633 pbc="T T T" -Pt -4.00624275 -4.00624275 4.00624275 -0.00326579 -0.00261243 0.00376398 -Pt -2.03725529 -4.00624561 2.03725529 0.00339502 0.00391833 -0.00432076 -Au -1.99629581 -1.99629581 0.02730537 -0.00012922 -0.00130592 0.00055680 -3 -Lattice="-1.9274684190750122 -0.0 -1.9274684190750122 -0.0 -4.005782604217529 0.0 -2.0911855697631836 2.0028913021087646 4.018653869628906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.169097900390625 pbc="T T T" -Ru -2.03661275 0.00000000 2.03661275 -0.00288712 -0.00147716 0.00160821 -Au -2.00459003 -2.00289130 0.07712146 -0.00336589 0.00058623 0.00636520 -Au -3.99610400 -2.00289130 2.06863570 0.00625300 0.00089095 -0.00797339 -3 -Lattice="1.8683198690414429 -0.0 1.8683198690414429 1.8683198690414429 0.0 -1.8683198690414429 -1.8683198690414429 5.312691688537598 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21019172668457 pbc="T T T" -Co 1.86831939 1.95876753 0.00000000 0.00096018 0.00894256 -0.00003975 -Co -0.00000053 3.35392427 0.00000000 -0.00128951 -0.00646088 0.00029704 -Au -0.00000053 0.00000000 0.00000000 0.00032929 -0.00248170 -0.00025730 -2 -Lattice="2.585653305053711 -8.12999985555507e-07 2.585653781890869 2.585653781890869 -2.585653305053711 -8.12999985555507e-07 3.447538375854492 0.8618855476379395 -0.8618842959403992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.350882530212402 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 -0.00262079 -0.00006625 -0.00051589 -Au 4.30942297 -0.86188430 0.86188430 0.00262080 0.00006625 0.00051590 -2 -Lattice="2.318692684173584 -7.2900002123788e-07 2.318693161010742 2.318693161010742 -2.318692684173584 -7.2900002123788e-07 3.091590642929077 0.7728981375694275 -0.7728970646858215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.084142684936523 pbc="T T T" -B 0.00000000 0.00000000 0.00000000 0.00139179 -0.00523957 0.00462464 -Au 3.86448836 -0.77289766 0.77289766 -0.00139180 0.00523956 -0.00462463 -3 -Lattice="-2.628417491912842 -0.0 -2.628417491912842 -0.0 -3.717114210128784 0.0 -1.9361052513122559 1.858557105064392 4.564522743225098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.751601219177246 pbc="T T T" -Pr -2.16687536 0.00000000 2.16687536 -0.00067031 -0.00020050 0.00339083 -Au -2.38094902 -1.85855711 -0.24746855 -0.00023634 -0.00048458 -0.00263571 -Au -4.58121920 -1.85855711 1.95280170 0.00090662 0.00068508 -0.00075514 -2 -Lattice="2.915529489517212 -9.159999763141968e-07 2.91552996635437 2.91552996635437 -2.915529489517212 -9.159999763141968e-07 3.8873281478881836 0.9717991352081299 -0.9717977643013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.368715763092041 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 0.00297029 -0.00196300 0.00251163 -Au 4.85919380 -0.97186565 0.97186565 -0.00297029 0.00196299 -0.00251162 -2 -Lattice="1.9005756378173828 0.0 1.9005756378173828 1.9005756378173828 -0.0 -1.9005756378173828 0.0 4.225358963012695 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.124841690063477 pbc="T T T" -Tc 1.90057504 2.11267972 0.00000000 -0.00100734 0.00204788 -0.00278722 -Au -0.00000054 0.00000027 0.00000000 0.00100739 -0.00204788 0.00278720 -2 -Lattice="2.025005578994751 0.0 2.025005578994751 2.025005578994751 -2.025005578994751 -0.0 5.604693412780762 3.57968807220459 -3.57968807220459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.7759056091308594 pbc="T T T" -Ar 0.00000000 0.00000000 0.00000000 -0.00038793 0.00078632 -0.00008632 -Au 4.82735252 0.77734125 -0.77734125 0.00038792 -0.00078633 0.00008631 -2 -Lattice="2.4065356254577637 -0.0 2.4065356254577637 2.4065356254577637 -2.4065356254577637 0.0 3.953731060028076 1.5471954345703125 -1.5471954345703125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.101917266845703 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 0.00227273 -0.00408924 0.00341931 -Au 4.38340139 -0.42967016 0.42967016 -0.00227273 0.00408924 -0.00341928 -3 -Lattice="2.014719247817993 -0.0 2.014719247817993 2.014719247817993 -0.0 -2.014719247817993 -2.014719247817993 5.046418190002441 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579861640930176 pbc="T T T" -B 0.00000000 3.36427832 0.00000000 -0.00051004 -0.00067826 0.00026999 -Au 2.01471925 4.76322556 0.00000000 -0.00495861 -0.00298169 -0.00262297 -Au 2.01471925 1.96533096 0.00000000 0.00546865 0.00365996 0.00235298 -3 -Lattice="-1.942931890487671 -0.0 -1.942931890487671 1.942931890487671 -1.942931890487671 0.0 -3.963940382003784 -3.963940382003784 3.963940382003784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.492826461791992 pbc="T T T" -Os -3.88758206 -3.88758206 3.88758206 -0.02732106 -0.02517120 0.02231732 -Os -2.07134080 -4.01427269 2.07134080 0.03029425 0.02720403 -0.02509298 -Au -1.96895730 -1.96895730 0.02602539 -0.00297321 -0.00203288 0.00277566 -3 -Lattice="2.0110323429107666 0.0 2.0110323429107666 2.0110323429107666 0.0 -2.0110323429107666 -2.0110323429107666 6.079605579376221 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.580893516540527 pbc="T T T" -P 0.00000000 4.05307102 0.00000000 -0.00137285 -0.00006831 0.00184249 -Au 2.01103210 6.00586319 0.00000000 -0.00074453 -0.00122882 -0.00289283 -Au 2.01103210 2.10027885 0.00000000 0.00211738 0.00129715 0.00105034 -3 -Lattice="-1.930506944656372 -0.0 -1.930506944656372 1.930506944656372 -1.930506944656372 -0.0 -3.9188342094421387 -3.9188342094421387 3.9188342094421387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.512317657470703 pbc="T T T" -Ru -3.83937573 -5.76988220 1.90886950 -0.00633525 -0.00193100 -0.00223458 -Ru -2.04851127 -3.97901773 2.04851198 0.00658389 -0.00017038 0.00043430 -Au -1.94977999 -1.94977939 0.01927358 -0.00024863 0.00210138 0.00180030 -3 -Lattice="2.0354080200195312 0.0 2.0354080200195312 2.0354080200195312 0.0 -2.0354080200195312 -2.0354080200195312 4.948277473449707 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.661477088928223 pbc="T T T" -Au 2.03540754 4.72010803 0.00000000 0.00076710 0.00341427 -0.00516531 -Au 2.03540754 1.87759471 0.00000000 -0.00308873 -0.00698525 0.00576754 -C -0.00000058 3.29885125 0.00000000 0.00232163 0.00357096 -0.00060222 -2 -Lattice="2.8127353191375732 -8.83999973666505e-07 2.8127357959747314 2.8127357959747314 -2.8127353191375732 -8.83999973666505e-07 3.7503139972686768 0.9375790953636169 -0.9375777840614319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.04843282699585 pbc="T T T" -In 0.00000000 0.00000000 0.00000000 -0.00137051 -0.00135277 0.00091939 -Au 4.68789244 -0.93757856 0.93757856 0.00137051 0.00135277 -0.00091939 -2 -Lattice="1.9506374597549438 -0.0 1.9506374597549438 1.9506374597549438 -1.9506374597549438 0.0 3.9340922832489014 1.9834548234939575 -1.9834548234939575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.358644485473633 pbc="T T T" -V 0.00000000 0.00000000 0.00000000 0.00126289 0.00196409 -0.00130988 -Au 3.91768360 0.01640868 -0.01640868 -0.00126293 -0.00196410 0.00130988 -3 -Lattice="-2.6057276725769043 -0.0 -2.6057276725769043 2.6057276725769043 -2.6057276725769043 -0.0 -2.5300514698028564 -2.5300514698028564 2.5300514698028564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.105932235717773 pbc="T T T" -Au -1.71192634 -1.71192598 -0.89380062 0.00432818 0.00115227 -0.00161331 -S -2.69523144 -0.08950344 -2.51622319 0.00272751 0.00385548 -0.00909103 -S -0.72862124 -3.33434868 0.72862202 -0.00705566 -0.00500773 0.01070441 -3 -Lattice="-1.9729324579238892 0.0 -1.9729324579238892 -0.0 -3.9229962825775146 0.0 -1.9769724607467651 1.9614981412887573 3.9499049186706543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.905908584594727 pbc="T T T" -Pd -3.94340444 -1.96149981 1.97047567 0.00527161 0.00012896 -0.00760916 -Pd -1.98212278 -0.00000170 1.98212647 -0.00565011 -0.00053589 0.00720821 -Au -1.97427738 -1.96149981 0.00134855 0.00037851 0.00040692 0.00040096 -2 -Lattice="2.0161447525024414 0.0 2.0161447525024414 2.0161447525024414 -2.0161447525024414 -0.0 3.8453402519226074 1.8291953802108765 -1.8291953802108765" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.595553398132324 pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 0.00100468 -0.00010912 0.00037561 -Au 3.93881488 -0.09347474 0.09347474 -0.00100468 0.00010912 -0.00037560 -3 -Lattice="2.418949604034424 0.0 2.418949604034424 2.418949604034424 0.0 -2.418949604034424 -2.418949604034424 4.160419464111328 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.832568645477295 pbc="T T T" -Au 2.41894889 4.20229673 0.00000000 -0.00156484 0.04587617 0.00374665 -Au 2.41894889 1.34492958 0.00000000 0.00787844 -0.03931765 0.00545304 -He -0.00000068 2.77361321 0.00000000 -0.00631361 -0.00655855 -0.00919969 -3 -Lattice="-2.244002342224121 -0.0 -2.244002342224121 2.244002342224121 -2.244002342224121 0.0 -3.3191261291503906 -3.3191261291503906 3.3191261291503906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.412633895874023 pbc="T T T" -Si -1.46474898 -3.70875072 1.46474922 0.00035405 0.00164114 0.00017458 -Au -1.94434679 -1.94434619 -0.29965532 0.00711460 0.00170127 -0.00400733 -Au -3.22915339 -3.22915292 3.22915387 -0.00746866 -0.00334240 0.00383275 -2 -Lattice="2.393453598022461 -9.999999717180685e-10 2.393453598022461 2.393453598022461 -2.393453598022461 9.999999717180685e-10 5.400846004486084 3.007392406463623 -3.007392406463623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.461694598197937 pbc="T T T" -Au 5.09387541 0.30696943 -0.30696943 0.00089814 -0.00187876 0.00162144 -Xe -0.00000133 0.00000002 -0.00000002 -0.00089812 0.00187868 -0.00162143 -3 -Lattice="2.628481388092041 -0.0 2.628481388092041 2.628481388092041 0.0 -2.628481388092041 -2.628481388092041 4.596843719482422 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.75060749053955 pbc="T T T" -Pr 0.00000000 3.06456184 0.00000000 0.00086457 0.00164912 0.00092460 -Au 2.62848139 4.62040710 0.00000000 -0.00007175 -0.00178284 0.00086275 -Au 2.62848139 1.50871634 0.00000000 -0.00079282 0.00013372 -0.00178734 -3 -Lattice="2.4093339443206787 0.0 2.4093339443206787 2.4093339443206787 -0.0 -2.4093339443206787 -2.4093339443206787 6.51939582824707 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.854022979736328 pbc="T T T" -Pb 2.40933323 6.21939325 0.00000000 0.00125880 0.00471667 0.00078922 -Pb 2.40933323 2.47313380 0.00000000 0.00089437 -0.00528607 0.00009973 -Au -0.00000068 4.34626389 0.00000000 -0.00215317 0.00056939 -0.00088895 -3 -Lattice="2.6673574447631836 0.0 2.6673574447631836 2.6673574447631836 0.0 -2.6673574447631836 -2.6673574447631836 5.932740688323975 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.939141273498535 pbc="T T T" -Rb 0.00000000 3.95516038 0.00000000 -0.00059057 0.00056379 -0.00169509 -Au 0.00000000 0.80799103 0.00000000 -0.00084311 -0.00436351 -0.00114379 -Au 2.66735744 1.16958892 0.00000000 0.00143369 0.00379975 0.00283889 -3 -Lattice="-1.9481195211410522 -0.0 -1.9481195211410522 1.9481195211410522 -1.9481195211410522 -0.0 -4.174371242523193 -4.174371242523193 4.174371242523193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.857994079589844 pbc="T T T" -Mo -4.17054272 -4.17054272 4.17054272 0.00648561 0.00300708 0.00434170 -Mo -2.13736963 -4.08548927 2.13736963 -0.00462694 -0.00104748 -0.00513136 -Au -2.04083037 -2.04083037 0.09271074 -0.00185867 -0.00195961 0.00078962 -3 -Lattice="-2.6022701263427734 -0.0 -2.6022701263427734 -0.0 -3.6801657676696777 -0.0 -1.8533046245574951 1.8400828838348389 4.4555745124816895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.285332679748535 pbc="T T T" -Y -2.10295939 0.00000000 2.10295939 -0.00068028 -0.00084318 0.00031037 -Au -2.35464382 -1.84008288 -0.24762625 -0.00522468 -0.00017107 0.00418004 -Au -4.45354509 -1.84008288 1.85127497 0.00590495 0.00101426 -0.00449040 -3 -Lattice="-3.2559874057769775 0.0 -3.2559874057769775 3.2559874057769775 -3.2559874057769775 0.0 -1.7493137121200562 -1.7493137121200562 1.7493137121200562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.87568187713623 pbc="T T T" -In -0.08087976 -3.33686566 0.08087976 0.00077065 -0.00063866 -0.00217609 -Au -1.68075788 -1.68075645 -1.57522953 0.00080050 0.00278915 0.00008502 -Au 0.01232466 0.01232605 -0.01232466 -0.00157117 -0.00215048 0.00209107 -3 -Lattice="2.172762632369995 0.0 2.172762632369995 2.172762632369995 0.0 -2.172762632369995 -2.172762632369995 5.750576496124268 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.025602340698242 pbc="T T T" -Au 0.00000000 0.06553729 0.00000000 -0.00066414 -0.01013161 -0.00196872 -Au 2.17276263 1.85132360 0.00000000 0.00132311 0.01314346 0.00121347 -Cl 0.00000000 3.83371878 0.00000000 -0.00065899 -0.00301184 0.00075525 -3 -Lattice="2.5045993328094482 0.0 2.5045993328094482 2.5045993328094482 0.0 -2.5045993328094482 -2.5045993328094482 4.998898029327393 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.726906776428223 pbc="T T T" -Pr 2.50459862 1.86724055 0.00000000 0.00082343 0.00158836 0.00162363 -Pr -0.00000071 3.13165450 0.00000000 -0.00410270 -0.00075589 -0.00063667 -Au -2.50460005 4.99889660 0.00000000 0.00327927 -0.00083248 -0.00098697 -3 -Lattice="2.595857620239258 -0.0 2.595857620239258 2.595857620239258 -0.0 -2.595857620239258 -2.595857620239258 4.524715900421143 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.78014087677002 pbc="T T T" -Dy 0.00000000 3.01647687 0.00000000 -0.00016392 0.00037289 0.00058462 -Au 2.59585762 4.53826284 0.00000000 -0.00166044 0.00104449 0.00051593 -Au 2.59585762 1.49469078 0.00000000 0.00182435 -0.00141739 -0.00110055 -2 -Lattice="2.7423946857452393 -0.0 2.7423946857452393 2.7423946857452393 -0.0 -2.7423946857452393 0.0 3.901195526123047 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0605528354644775 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00059000 0.00191627 0.00127266 -Xe 2.74239469 1.95059776 0.00000000 -0.00059000 -0.00191627 -0.00127267 -3 -Lattice="-2.6166179180145264 -0.0 -2.6166179180145264 0.0 -3.7002978324890137 -0.0 -1.936332106590271 1.8501489162445068 4.552949905395508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.558159828186035 pbc="T T T" -Nd -2.16309428 0.00000000 2.16309428 0.00052677 -0.00265913 0.00109499 -Au -2.37257981 -1.85014892 -0.24403808 -0.00307346 0.00123068 0.00054013 -Au -4.57022667 -1.85014892 1.95360899 0.00254674 0.00142845 -0.00163512 -3 -Lattice="-2.5283541679382324 -0.0 -2.5283541679382324 -0.0 -3.5749316215515137 0.0 -2.7993428707122803 1.7874658107757568 5.327696800231934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.110061645507812 pbc="T T T" -Sm -0.08535763 0.00000000 0.08535763 -0.09849192 0.00172054 0.09888360 -Sm -2.62365484 0.00000000 2.62365484 0.10137415 -0.00396385 -0.10207228 -Au -2.61868334 -1.78746581 0.09032920 -0.00288221 0.00224331 0.00318869 -3 -Lattice="-3.317523241043091 -0.0 -3.317523241043091 3.317523241043091 -3.317523241043091 -0.0 -4.8147873878479 -4.8147873878479 4.8147873878479" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.128835201263428 pbc="T T T" -K -0.59251922 -0.59251922 0.59251922 0.05318636 0.05565266 -0.05684250 -K -1.51149940 -4.82902241 1.51149940 -0.05428297 -0.05832402 0.05711738 -Au -2.71077085 -2.71077085 -0.60675228 0.00109660 0.00267135 -0.00027489 -2 -Lattice="1.9749835729599 0.0 1.9749835729599 1.9749835729599 -0.0 -1.9749835729599 0.0 3.6325504779815674 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.450847625732422 pbc="T T T" -Cu 1.97498298 1.81627584 0.00000000 0.00091867 0.00162016 0.00003770 -Au 1.97498298 0.00000060 1.97498357 -0.00091868 -0.00162016 -0.00003771 -2 -Lattice="2.530862808227539 0.0 2.530862808227539 2.530862808227539 -0.0 -2.530862808227539 0.0 3.5791821479797363 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.799217700958252 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00009499 -0.00209751 0.00033610 -Au 2.53086281 1.78959107 0.00000000 -0.00009500 0.00209751 -0.00033609 -3 -Lattice="1.938874363899231 -0.0 1.938874363899231 1.938874363899231 -0.0 -1.938874363899231 -1.938874363899231 5.008918762207031 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.804558753967285 pbc="T T T" -Ni 1.93887389 1.80807567 0.00000000 -0.00111904 0.00346828 0.00047100 -Ni -0.00000055 3.20084333 0.00000000 0.00128664 -0.00370584 0.00099592 -Au -0.00000055 0.00000000 0.00000000 -0.00016762 0.00023756 -0.00146694 -2 -Lattice="1.9807499647140503 0.0 1.9807499647140503 1.9807499647140503 0.0 -1.9807499647140503 -0.0 3.9913341999053955 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.500680923461914 pbc="T T T" -Pd 1.98074937 1.99566770 0.00000000 -0.00046308 0.00023768 0.00050313 -Au 3.96149945 3.99133492 0.00000000 0.00046307 -0.00023769 -0.00050313 -3 -Lattice="-2.4605464935302734 0.0 -2.4605464935302734 0.0 -3.479728937149048 -0.0 -2.2382538318634033 1.739864468574524 4.698800086975098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.359269142150879 pbc="T T T" -Gd 0.11715075 0.00000000 -0.11715075 0.00474652 0.00208221 -0.00660380 -Gd -2.42950201 0.00000000 2.42950201 -0.00631148 -0.00146605 0.00511271 -Au -2.38644886 -1.73986447 -0.07409754 0.00156496 -0.00061617 0.00149108 -3 -Lattice="-2.652510643005371 0.0 -2.652510643005371 0.0 -3.7512171268463135 -0.0 -2.7020838260650635 1.8756085634231567 5.3545942306518555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.102900505065918 pbc="T T T" -K -2.68555880 0.00000000 2.68555880 -0.00059803 -0.00028640 0.00165276 -Au -2.14013839 -1.87560856 -0.51237208 -0.00358593 -0.00210109 0.00520820 -Au -0.52889520 0.00000000 0.52889520 0.00418401 0.00238747 -0.00686098 -3 -Lattice="-2.014716863632202 0.0 -2.014716863632202 -0.0 -2.8492400646209717 0.0 -2.56101393699646 1.4246200323104858 4.575730800628662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.576148986816406 pbc="T T T" -B -2.37891459 0.00000000 2.37891459 -0.00032790 0.00154172 -0.00005388 -Au -2.39707136 -1.42462003 0.38235447 0.00173867 -0.00595271 -0.00058985 -Au -4.37547493 -1.42462003 2.36075783 -0.00141065 0.00441100 0.00064373 -2 -Lattice="1.995524525642395 -0.0 1.995524525642395 1.995524525642395 0.0 -1.995524525642395 0.0 3.6441140174865723 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.840665817260742 pbc="T T T" -Li 1.99552405 1.82205665 0.00000000 0.00033205 -0.00195425 0.00118468 -Au 1.99552405 -0.00000033 1.99552453 -0.00033202 0.00195425 -0.00118469 -3 -Lattice="-2.2831552028656006 3.000000026176508e-09 -2.2831552028656006 -1.899999979571021e-08 -3.384873151779175 2.3000000126671694e-08 -1.7587292194366455 1.6924365758895874 4.041884422302246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.6307172775268555 pbc="T T T" -Zn -4.02950001 -1.69243431 1.74634552 -0.00560742 -0.00006282 0.00515900 -Zn -1.94592237 0.00000238 1.94592309 0.00508841 -0.00018746 -0.00528457 -Au -2.10834670 -1.69243431 -0.17480803 0.00051895 0.00025029 0.00012555 -3 -Lattice="-1.8965507745742798 0.0 -1.8965507745742798 0.0 -3.6307661533355713 -0.0 -1.1498682498931885 1.8153830766677856 3.0464189052581787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.773168563842773 pbc="T T T" -H -2.83066416 -1.81538308 0.93411392 -0.00225893 -0.00379490 0.00298615 -H -1.61451697 0.00000000 1.61451745 0.00456895 -0.00269208 -0.00375605 -Au -1.64765644 -1.81538308 -0.24889381 -0.00231002 0.00648699 0.00076994 -3 -Lattice="2.584144115447998 -0.0 2.584144115447998 2.584144115447998 -0.0 -2.584144115447998 -2.584144115447998 6.143977165222168 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.05271053314209 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00103086 -0.00309347 0.00057815 -I 2.58414412 1.76034284 0.00000000 0.00166098 0.01033296 0.00132936 -I 0.00000000 4.38363409 0.00000000 -0.00063013 -0.00723949 -0.00190751 -3 -Lattice="2.5858912467956543 -0.0 2.5858912467956543 2.5858912467956543 -0.0 -2.5858912467956543 -2.5858912467956543 4.5124831199646 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.5109281539917 pbc="T T T" -Er 0.00000000 3.00832152 0.00000000 -0.00093039 -0.00316802 0.00285094 -Au 2.58589125 4.52287531 0.00000000 0.00200766 0.00369477 0.00032283 -Au 2.58589125 1.49376798 0.00000000 -0.00107729 -0.00052673 -0.00317377 -3 -Lattice="-2.1156184673309326 0.0 -2.1156184673309326 2.1156184673309326 -2.1156184673309326 0.0 -3.8579061031341553 -3.8579061031341553 3.8579061031341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.31277847290039 pbc="T T T" -Mg -1.86673045 -3.98234844 1.86673045 0.00139523 -0.00116203 -0.00235372 -Au -2.03412318 -2.03412247 -0.08149536 -0.00851872 -0.00509655 0.00605596 -Au -3.81495619 -3.81495571 3.81495619 0.00712349 0.00625857 -0.00370220 -3 -Lattice="2.005255937576294 -0.0 2.005255937576294 2.005255937576294 -0.0 -2.005255937576294 -2.005255937576294 6.536711692810059 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.308765411376953 pbc="T T T" -As 0.00000000 4.35780859 0.00000000 -0.00041329 -0.00016052 0.00090564 -Au 0.00000000 0.01180867 0.00000000 -0.00052939 0.00201644 0.00016087 -Au 2.00525594 2.16709661 0.00000000 0.00094267 -0.00185592 -0.00106650 -3 -Lattice="2.073629140853882 -0.0 2.073629140853882 2.073629140853882 -0.0 -2.073629140853882 -2.073629140853882 4.523104190826416 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.582817077636719 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00156071 -0.00495875 0.00062613 -F 2.07362914 1.23869348 0.00000000 0.00190506 0.01194873 0.00227448 -F 0.00000000 3.28441072 0.00000000 -0.00034434 -0.00698999 -0.00290062 -3 -Lattice="2.3058152198791504 0.0 2.3058152198791504 2.3058152198791504 -0.0 -2.3058152198791504 -2.3058152198791504 6.440980434417725 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.326604843139648 pbc="T T T" -Sn 2.30581450 1.88414645 0.00000000 -0.00023861 0.03334845 -0.00037638 -Sn -0.00000065 4.55683422 0.00000000 0.00002208 -0.03009890 0.00098487 -Au -0.00000065 0.00000000 0.00000000 0.00021654 -0.00324955 -0.00060850 -2 -Lattice="2.4930007457733154 -0.0 2.4930007457733154 2.4930007457733154 0.0 -2.4930007457733154 -0.0 3.5255725383758545 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.215929985046387 pbc="T T T" -Ho 2.49300003 1.76278627 0.00000000 -0.00017478 0.00002648 0.00092219 -Au -0.00000071 0.00000000 0.00000000 0.00017477 -0.00002647 -0.00092219 -3 -Lattice="-2.4428632259368896 0.0 -2.4428632259368896 0.0 -3.4547340869903564 -0.0 -3.1264796257019043 1.7273670434951782 5.569342613220215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.910270690917969 pbc="T T T" -Tl -2.83590579 -1.72736704 0.39304328 -0.01570755 -0.00036747 0.01637489 -Tl -5.40417004 -1.72736704 2.96130729 0.01648026 0.00101640 -0.01593786 -Au -2.89860630 0.00000000 2.89860702 -0.00077271 -0.00064892 -0.00043700 -3 -Lattice="-2.294262647628784 -0.0 -2.294262647628784 2.294262647628784 -2.294262647628784 -0.0 -2.6540377140045166 -2.6540377140045166 2.6540377140045166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.975796699523926 pbc="T T T" -Au -1.75766242 -1.75766242 -0.53659964 0.01156998 0.01002972 0.00249749 -Au -2.54581046 -2.54581046 2.54581118 -0.01254187 -0.00765134 -0.00135650 -N -1.00460505 -3.29886770 1.00460577 0.00097188 -0.00237828 -0.00114094 -3 -Lattice="-1.9936085939407349 0.0 -1.9936085939407349 1.9936085939407349 -1.9936085939407349 -0.0 -3.94667387008667 -3.94667387008667 3.94667387008667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.666131019592285 pbc="T T T" -Li -1.96657979 -3.96018791 1.96657979 0.00085752 0.00154751 -0.00231480 -Au -2.06435013 -2.06434941 0.07074138 -0.00854678 -0.00781600 0.00786245 -Au -3.86241817 -3.86241770 3.86241817 0.00768922 0.00626849 -0.00554766 -2 -Lattice="1.9093161821365356 -0.0 1.9093161821365356 1.9093161821365356 -1.9093161821365356 0.0 5.571769714355469 3.6624536514282227 -3.6624536514282227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.443669319152832 pbc="T T T" -Au 4.69520044 0.87656933 -0.87656933 0.00014280 0.00043193 -0.00043214 -Ne -0.00000049 0.00000059 -0.00000059 -0.00014280 -0.00043193 0.00043214 -3 -Lattice="2.591641902923584 0.0 2.591641902923584 2.591641902923584 0.0 -2.591641902923584 -2.591641902923584 4.778741836547852 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.564549446105957 pbc="T T T" -Au 0.00000000 0.41843489 0.00000000 0.00115603 0.00015627 0.00094063 -Au 2.59164190 1.17447972 0.00000000 -0.00243135 -0.00142665 -0.00052297 -Br 0.00000000 3.18582821 0.00000000 0.00127533 0.00127039 -0.00041766 -3 -Lattice="-2.5607340335845947 0.0 -2.5607340335845947 0.0 -3.621424674987793 -0.0 -1.7346488237380981 1.8107123374938965 4.295382976531982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.122386932373047 pbc="T T T" -In -2.01001143 0.00000000 2.01001143 -0.00161162 -0.00065862 0.00077582 -Au -2.28349781 -1.81071234 -0.27723622 0.00871875 -0.00057722 -0.00817599 -Au -0.00187650 0.00000000 0.00187650 -0.00710713 0.00123584 0.00740016 -3 -Lattice="-1.985884666442871 -0.0 -1.985884666442871 1.985884666442871 -1.985884666442871 0.0 -3.9872519969940186 -3.9872519969940186 3.9872519969940186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.985810279846191 pbc="T T T" -Au -1.99104512 -1.99104512 0.00516095 -0.00344897 -0.00182668 0.00632185 -O -3.43908215 -3.43908215 3.43908262 0.61542249 0.65656507 -0.64207214 -O -2.54437542 -4.53026009 2.54437590 -0.61197340 -0.65473855 0.63575035 -3 -Lattice="-2.406141519546509 -0.0 -2.406141519546509 -0.0 -3.4027493000030518 0.0 -2.4009037017822266 1.7013746500015259 4.8070454597473145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.778583526611328 pbc="T T T" -Nd 0.19912528 0.00000000 -0.19912528 -0.00054574 0.00005287 -0.00096042 -Nd -2.60177588 0.00000000 2.60177588 -0.00037210 -0.00006666 -0.00060174 -Au -2.40439606 -1.70137465 -0.00174544 0.00091785 0.00001379 0.00156216 -3 -Lattice="2.682386636734009 -2.854000058505335e-06 2.682387590408325 2.682386636734009 -2.854000058505335e-06 -2.682387590408325 -2.6823832988739014 4.798438549041748 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.981716632843018 pbc="T T T" -Na 2.68238664 1.46553409 0.00000000 -0.00066871 -0.00434875 -0.00017926 -Na 0.00000145 3.33290124 0.00000000 0.00129549 0.00526277 -0.00006117 -Au 2.68238902 4.79843426 0.00000000 -0.00062678 -0.00091401 0.00024043 -3 -Lattice="2.7466530799865723 -0.0 2.7466530799865723 2.7466530799865723 0.0 -2.7466530799865723 -2.7466530799865723 4.428336143493652 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.84933853149414 pbc="T T T" -Tb 2.74665236 1.28121054 0.00000000 0.00077316 -0.00629274 0.00010444 -Tb -0.00000078 3.14712572 0.00000000 -0.00029446 0.00585157 0.00003070 -Au -0.00000078 0.00000000 0.00000000 -0.00047871 0.00044117 -0.00013515 -3 -Lattice="2.599689245223999 -0.0 2.599689245223999 2.599689245223999 -0.0 -2.599689245223999 -2.599689245223999 4.531321048736572 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.958259582519531 pbc="T T T" -Tb 0.00000000 3.02088189 0.00000000 -0.00121152 -0.00107504 -0.00001291 -Au 2.59968925 4.54360437 0.00000000 0.00034333 0.02116412 0.00015729 -Au 2.59968925 1.49815965 0.00000000 0.00086819 -0.02008909 -0.00014438 -3 -Lattice="-2.1373140811920166 -0.0 -2.1373140811920166 0.0 -3.99231219291687 -0.0 -3.222073793411255 1.996156096458435 5.3593878746032715" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.853475570678711 pbc="T T T" -Te -0.15934214 -0.00000006 0.15934226 -0.00046696 -0.00131505 -0.00075822 -Te -2.70114493 -0.00000006 2.70114517 -0.00081438 0.00178056 -0.00213026 -Au -2.49890065 -1.99615610 0.36158663 0.00128134 -0.00046550 0.00288846 -3 -Lattice="-2.942390203475952 -0.0 -2.942390203475952 2.942390203475952 -2.942390203475952 0.0 -2.9322898387908936 -2.9322898387908936 2.9322898387908936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.00949764251709 pbc="T T T" -Te -0.12759317 -0.12759317 0.12759317 0.02833360 0.03179304 -0.03374879 -Te -0.84646934 -3.78885961 0.84646934 -0.02907315 -0.03084670 0.03545688 -Au -1.95822644 -1.95822644 -0.98416388 0.00073952 -0.00094634 -0.00170808 -3 -Lattice="-2.7744226455688477 0.0 -2.7744226455688477 2.7744226455688477 -2.7744226455688477 -0.0 -3.0072882175445557 -3.0072882175445557 3.0072882175445557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.790247917175293 pbc="T T T" -Au -1.85851419 -1.85851419 -0.91590720 -0.00504874 -0.00798853 0.01194350 -Au -2.84314346 -0.06872085 -2.70570064 0.00618149 0.00868324 -0.01310530 -I -1.08005035 -3.85447288 1.08005154 -0.00113276 -0.00069469 0.00116177 -3 -Lattice="-2.024902582168579 0.0 -2.024902582168579 2.024902582168579 -2.024902582168579 0.0 -4.250955104827881 -4.250955104827881 4.250955104827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.139591217041016 pbc="T T T" -Ta -0.03008109 -0.03008109 0.03008109 0.02412933 0.02755533 -0.01927318 -Ta -2.12892127 -4.15382385 2.12892127 -0.02549093 -0.02599868 0.01973762 -Au -2.09195232 -2.09195232 0.06704988 0.00136161 -0.00155662 -0.00046445 -3 -Lattice="2.2710392475128174 0.0 2.2710392475128174 2.2710392475128174 -0.0 -2.2710392475128174 -2.2710392475128174 5.769856929779053 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.649993896484375 pbc="T T T" -Hf 2.27103853 1.86804545 0.00000000 -0.00232721 0.00212416 0.00281520 -Hf -0.00000064 3.90181136 0.00000000 0.00056239 -0.00361101 -0.00184761 -Au -0.00000064 0.00000000 0.00000000 0.00176482 0.00148686 -0.00096759 -3 -Lattice="-2.3017899990081787 0.0 -2.3017899990081787 2.3017899990081787 -2.3017899990081787 -0.0 -3.961815595626831 -3.961815595626831 3.961815595626831" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.871152877807617 pbc="T T T" -Zr -2.33325958 -0.03147023 -2.27031898 -0.02717979 -0.03167810 0.02674324 -Zr -1.84247541 -4.14426613 1.84247673 0.02790277 0.02805567 -0.02494076 -Au -2.08786750 -2.08786821 -0.21392117 -0.00072298 0.00362242 -0.00180248 -3 -Lattice="2.2891595363616943 -0.0 2.2891595363616943 2.2891595363616943 0.0 -2.2891595363616943 -2.2891595363616943 4.279506683349609 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.99283504486084 pbc="T T T" -Li 2.28915882 1.34136248 0.00000000 -0.00261015 0.01236075 -0.00131372 -Li -0.00000065 2.93814683 0.00000000 0.00148136 -0.01520629 0.00207173 -Au -0.00000065 4.27950811 2.28915954 0.00112880 0.00284550 -0.00075801 -3 -Lattice="2.0116827487945557 0.0 2.0116827487945557 2.0116827487945557 0.0 -2.0116827487945557 -2.0116827487945557 6.178964614868164 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.55636978149414 pbc="T T T" -Ag 2.01168203 2.06646442 0.00000000 0.00031779 0.01035134 0.00072605 -Ag -0.00000057 4.11250019 0.00000000 -0.00096748 -0.00975853 0.00170815 -Au -0.00000057 0.00000000 0.00000000 0.00064968 -0.00059282 -0.00243421 -2 -Lattice="2.0050289630889893 0.0 2.0050289630889893 2.0050289630889893 -2.0050289630889893 -0.0 3.5199804306030273 1.5149513483047485 -1.5149513483047485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.814906597137451 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 0.00094200 0.00441990 -0.00452204 -Au 3.76501918 -0.24503879 0.24503879 -0.00094201 -0.00441990 0.00452206 -3 -Lattice="-2.25699520111084 -0.0 -2.25699520111084 2.25699520111084 -2.25699520111084 0.0 -3.968517780303955 -3.968517780303955 3.968517780303955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.831940174102783 pbc="T T T" -Hg -2.11228514 -2.11228514 -0.14470957 0.00292362 0.00366291 -0.00094037 -Hg -3.93140435 -3.93140435 3.93140507 -0.00081506 0.00006821 -0.00042048 -Au -1.89334714 -4.15034246 1.89334774 -0.00210855 -0.00373110 0.00136086 -3 -Lattice="-2.3493921756744385 -0.0 -2.3493921756744385 -0.0 -3.322777032852173 0.0 -0.9603971242904663 1.6613885164260864 3.3097894191741943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.727792739868164 pbc="T T T" -Au -1.88639379 -1.66138911 -0.46299747 -0.00021272 0.00162182 -0.00117294 -O -3.24263859 -1.66138911 0.89324737 -0.00095559 -0.00830301 0.00009447 -O -1.49054599 -0.00000052 1.49054706 0.00116829 0.00668118 0.00107846 -3 -Lattice="-2.1404623985290527 -0.0 -2.1404623985290527 2.1404623985290527 -2.1404623985290527 -0.0 -3.6659231185913086 -3.6659231185913086 3.6659231185913086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.389479637145996 pbc="T T T" -Ga -1.73046148 -3.87092328 1.73046148 -0.00056928 0.00140048 0.00058146 -Au -1.98921812 -1.98921752 -0.15124436 0.00211753 0.00081126 -0.00196223 -Au -3.61216736 -3.61216664 3.61216736 -0.00154825 -0.00221174 0.00138079 -3 -Lattice="2.0522379875183105 -0.0 2.0522379875183105 2.0522379875183105 -0.0 -2.0522379875183105 -2.0522379875183105 6.038397312164307 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.460857391357422 pbc="T T T" -Ta 0.00000000 4.02559900 0.00000000 -0.00016728 0.00219733 -0.00113810 -Au 2.05223799 5.98303747 0.00000000 0.00022136 -0.00403231 -0.00057944 -Au 2.05223799 2.06815982 0.00000000 -0.00005410 0.00183505 0.00171754 -3 -Lattice="2.4059646129608154 -0.0 2.4059646129608154 2.4059646129608154 -0.0 -2.4059646129608154 -2.4059646129608154 5.095867156982422 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.779010772705078 pbc="T T T" -Nd 2.40596414 1.97975910 0.00000000 0.00022501 0.00461968 -0.00077994 -Nd -0.00000068 3.11610818 0.00000000 -0.00192582 -0.00280458 0.00151998 -Au -0.00000068 0.00000000 0.00000000 0.00170082 -0.00181511 -0.00074004 -2 -Lattice="2.3713886737823486 0.0 2.3713886737823486 2.3713886737823486 0.0 -2.3713886737823486 -0.0 3.353651285171509 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.361628532409668 pbc="T T T" -Sc 2.37138796 1.67682564 0.00000000 0.00007661 -0.00088029 0.00032478 -Au -0.00000067 0.00000000 0.00000000 -0.00007661 0.00088026 -0.00032479 -3 -Lattice="1.9718506336212158 -0.0 1.9718506336212158 1.9718506336212158 0.0 -1.9718506336212158 -1.9718506336212158 4.377096652984619 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.087677001953125 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00285368 -0.00146155 0.00602331 -O 1.97185063 1.18426073 0.00000000 0.00946754 0.00266349 0.00336676 -O 0.00000000 3.19283605 0.00000000 -0.01232125 -0.00120187 -0.00939006 -3 -Lattice="-1.8700802326202393 9.999999717180685e-10 -1.8700799942016602 -3.000000026176508e-09 -4.251168251037598 9.999999717180685e-10 -2.077577590942383 2.125584125518799 3.947657585144043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.91056251525879 pbc="T T T" -W -3.93727422 -2.12558413 2.06719685 -0.00119247 0.00099326 0.00571126 -W -2.01879191 -0.00000001 2.01879525 -0.00087101 -0.00376401 -0.00740426 -Au -1.93924439 -2.12558413 0.06916735 0.00206350 0.00277075 0.00169297 -3 -Lattice="-2.2961390018463135 0.0 -2.2961390018463135 2.2961390018463135 -2.2961390018463135 -0.0 -2.683826208114624 -2.683826208114624 2.683826208114624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.279329299926758 pbc="T T T" -B -1.02383900 -3.31997752 1.02383900 -0.00290602 -0.00247081 -0.00020334 -Au -1.82264876 -1.82264805 -0.47349033 0.00235387 -0.00060014 0.00000610 -Au -4.81730747 -2.52116776 0.22502930 0.00055221 0.00307095 0.00019719 -3 -Lattice="-1.9807329177856445 0.0 -1.9807329177856445 0.0 -2.7996184825897217 -0.0 -3.920069456100464 1.3998092412948608 5.9008026123046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.839974403381348 pbc="T T T" -Au -2.57241416 -1.39980924 0.59168208 0.00284483 -0.00038108 -0.00364199 -Au -0.05476433 0.00000000 0.05476517 -0.00201427 -0.00097323 0.00271460 -Se -3.27362394 0.00000000 3.27362490 -0.00083054 0.00135431 0.00092740 -3 -Lattice="2.308364152908325 -0.0 2.308364152908325 2.308364152908325 0.0 -2.308364152908325 -2.308364152908325 5.76323127746582 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.521202087402344 pbc="T T T" -Zr 2.30836344 1.84107625 0.00000000 -0.00100767 0.00746132 0.00141835 -Zr -0.00000065 3.92215514 0.00000000 0.00163493 -0.00832059 -0.00125512 -Au -0.00000065 0.00000000 0.00000000 -0.00062726 0.00085926 -0.00016323 -2 -Lattice="2.825709581375122 -8.879999882083212e-07 2.8257100582122803 2.8257100582122803 -2.825709581375122 -8.879999882083212e-07 3.767613649368286 0.9419044852256775 -0.9419031739234924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.433096885681152 pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 0.00008765 -0.00113749 0.00041052 -Au 4.70951653 -0.94190300 0.94190300 -0.00008765 0.00113748 -0.00041052 -3 -Lattice="2.565068483352661 -0.0 2.565068483352661 2.565068483352661 0.0 -2.565068483352661 -2.565068483352661 10.506144523620605 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.9658856391906738 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00101843 -0.00223681 0.00105701 -Xe 2.56506848 2.97306752 0.00000000 0.00115725 0.03056952 0.00293197 -Xe 0.00000000 7.53307724 0.00000000 -0.00217569 -0.02833273 -0.00398900 -3 -Lattice="-1.9604958295822144 0.0 -1.9604958295822144 0.0 -3.738452911376953 -0.0 -1.9860676527023315 1.8692264556884766 3.946563482284546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.243587493896484 pbc="T T T" -Ru -3.86997008 -1.86922801 1.90947497 -0.12402536 0.00050908 0.12071183 -Ru -2.05413699 -0.00000163 2.05413795 0.12202094 -0.00236731 -0.12078501 -Au -1.96901977 -1.86922801 0.00852470 0.00200437 0.00185824 0.00007323 -3 -Lattice="1.991564154624939 0.0 1.991564154624939 1.991564154624939 0.0 -1.991564154624939 -1.991564154624939 6.809742450714111 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.545997619628906 pbc="T T T" -Na 0.00000000 4.53982830 0.00000000 -0.00026695 -0.00066881 0.00030815 -Au 0.00000000 0.03776946 0.00000000 0.00097312 -0.01768443 0.00134830 -Au 1.99156415 2.23214436 0.00000000 -0.00070617 0.01835322 -0.00165644 -2 -Lattice="2.287139415740967 -7.190000133050489e-07 2.287139892578125 2.287139892578125 -2.287139415740967 -7.190000133050489e-07 3.0495195388793945 0.7623804211616516 -0.7623793482780457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.26473617553711 pbc="T T T" -Au 3.81189871 -0.76237923 0.76237923 0.00124007 -0.00125561 0.00002075 -N -0.00000065 0.00000065 -0.00000065 -0.00124009 0.00125562 -0.00002078 -3 -Lattice="-2.587711811065674 -0.0 -2.587711811065674 2.587711811065674 -2.587711811065674 -0.0 -5.982369422912598 -5.982369422912598 5.982369422912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.09846830368042 pbc="T T T" -Au -2.85669398 -2.85669398 0.26898313 -0.00208667 -0.00217248 0.00291374 -Xe -0.12609522 -0.12609522 0.12609632 0.01176765 0.01052135 -0.01072735 -Xe -2.99958062 -5.58729267 2.99958181 -0.00968096 -0.00834885 0.00781366 -3 -Lattice="2.446040153503418 0.0 2.446040153503418 2.446040153503418 0.0 -2.446040153503418 -2.446040153503418 6.145007133483887 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.907163619995117 pbc="T T T" -Tl 2.44603944 5.90625286 0.00000000 0.00014726 -0.00931603 -0.00111139 -Tl 2.44603944 2.28708792 0.00000000 0.00227574 0.00936429 0.00165231 -Au -0.00000069 4.09667063 0.00000000 -0.00242302 -0.00004826 -0.00054092 -3 -Lattice="-1.9180675745010376 -0.0 -1.9180675745010376 -0.0 -3.7768261432647705 0.0 -3.11311674118042 1.8884130716323853 5.031184196472168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.224137306213379 pbc="T T T" -Au -2.31641698 -1.88841379 0.39834979 -0.00098045 0.00002212 0.00568997 -Se -0.11695202 -0.00000070 0.11695257 0.03725262 0.00111115 -0.04052503 -Se -2.59781408 -0.00000070 2.59781456 -0.03627212 -0.00113327 0.03483510 -2 -Lattice="1.9573537111282349 -0.0 1.9573537111282349 1.9573537111282349 -1.9573537111282349 0.0 4.000154495239258 2.0428006649017334 -2.0428006649017334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.203476905822754 pbc="T T T" -Re 0.00000000 0.00000000 0.00000000 -0.00067443 -0.00414003 -0.00352112 -Au 3.95743108 0.04272353 -0.04272353 0.00067444 0.00414002 0.00352110 -3 -Lattice="-2.538473606109619 0.0 -2.538473606109619 2.538473606109619 -2.538473606109619 0.0 -3.212207078933716 -3.212207078933716 3.212207078933716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.183197021484375 pbc="T T T" -Zr -1.29531467 -3.83378744 1.29531467 -0.00186147 0.00165299 0.00191854 -Au -1.94594169 -1.94594097 -0.59253192 0.00621118 0.00496813 -0.00644409 -Au -3.18316126 -3.18316054 3.18316126 -0.00434966 -0.00662111 0.00452556 -3 -Lattice="-2.1590514183044434 -0.0 -2.1590514183044434 2.1590514183044434 -2.1590514183044434 -0.0 -3.5630648136138916 -3.5630648136138916 3.5630648136138916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.451118469238281 pbc="T T T" -Al -0.03061452 -2.18966532 -2.12843633 0.01174383 0.01026201 -0.01033979 -Al -1.62507796 -3.78412890 1.62507856 -0.01352651 -0.01017208 0.00922650 -Au -1.90737200 -1.90737140 -0.25167885 0.00178267 -0.00008993 0.00111328 -2 -Lattice="2.110365867614746 -0.0 2.110365867614746 2.110365867614746 0.0 -2.110365867614746 0.0 2.9845080375671387 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.188103199005127 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00015247 -0.00052664 0.00066922 -F 2.11036587 1.49225402 0.00000000 0.00015247 0.00052664 -0.00066922 -3 -Lattice="2.560640335083008 -0.0 2.560640335083008 2.560640335083008 -0.0 -2.560640335083008 -2.560640335083008 4.264303207397461 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.120930671691895 pbc="T T T" -In 0.00000000 2.84286904 0.00000000 -0.00039873 -0.00134471 0.00027326 -Au 0.00000000 0.00316290 0.00000000 0.00006836 0.01165202 0.00001517 -Au 2.56064034 1.41827190 0.00000000 0.00033039 -0.01030733 -0.00028843 -2 -Lattice="3.4317023754119873 -1.0779999684018549e-06 3.4317028522491455 3.4317028522491455 -3.4317023754119873 -1.0779999684018549e-06 4.575603485107422 1.1439017057418823 -1.1439000368118286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.9177165031433105 pbc="T T T" -Rb 0.00000000 0.00000000 0.00000000 -0.00007167 0.00104545 -0.00033899 -Au 5.71950436 -1.14390087 1.14390087 0.00007167 -0.00104545 0.00033899 -3 -Lattice="2.5035324096679688 0.0 2.5035324096679688 2.5035324096679688 0.0 -2.5035324096679688 -2.5035324096679688 4.358071327209473 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.406206130981445 pbc="T T T" -Zr 0.00000000 2.90538073 0.00000000 -0.00017434 -0.00047489 0.00050608 -Au 0.00000000 0.01440457 0.00000000 -0.00276894 0.04177584 -0.00083300 -Au 2.50353241 1.43828583 0.00000000 0.00294328 -0.04130094 0.00032691 -3 -Lattice="-2.011655807495117 0.0 -2.011655807495117 -0.0 -4.084496021270752 0.0 -2.0383200645446777 2.042248010635376 4.049975872039795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.575185775756836 pbc="T T T" -Ag -4.04888010 -2.04224801 2.03722477 0.00466217 0.00068080 -0.00456184 -Ag -2.03052688 0.00000000 2.03052735 -0.00466603 -0.00069005 0.00596359 -Au -2.02054334 -2.04224801 0.00888809 0.00000386 0.00000924 -0.00140175 -3 -Lattice="-3.0515034198760986 0.0 -3.0515034198760986 3.0515034198760986 -3.0515034198760986 0.0 -2.093191146850586 -2.093191146850586 2.093191146850586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.795889854431152 pbc="T T T" -Gd 0.39189544 0.39189544 -0.39189544 -0.04839910 -0.04836741 0.05287161 -Gd -0.77018887 -3.82169247 0.77018887 0.04643808 0.04740762 -0.05237770 -Au -1.71489847 -1.71489847 -1.33660507 0.00196102 0.00095977 -0.00049391 -3 -Lattice="-2.7360610961914062 0.0 -2.7360610961914062 2.7360610961914062 -2.7360610961914062 0.0 -2.6914138793945312 -2.6914138793945312 2.6914138793945312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.161489486694336 pbc="T T T" -Au -1.80915797 -1.80915797 -0.92690235 0.00358097 -0.00048709 -0.00056933 -Se -0.10088265 -0.10088265 0.10088342 -0.03233986 -0.03433065 0.03203266 -Se -0.78137219 -3.51743317 0.78137290 0.02875891 0.03481776 -0.03146338 -3 -Lattice="-2.5217580795288086 0.0 -2.5217580795288086 2.5217580795288086 -2.5217580795288086 -0.0 -3.315711498260498 -3.315711498260498 3.315711498260498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.908121109008789 pbc="T T T" -Pm -2.35186291 0.16989413 -2.69165158 0.00422891 0.00741592 -0.00313666 -Pm -1.53978121 -4.06154013 1.53978288 -0.00232263 -0.00612493 0.00286597 -Au -1.94582200 -1.94582307 -0.57593429 -0.00190629 -0.00129100 0.00027068 -3 -Lattice="-2.2380146980285645 -0.0 -2.2380146980285645 0.0 -3.84340763092041 -0.0 -2.9246060848236084 1.921703815460205 5.162621021270752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.318367004394531 pbc="T T T" -Sb -0.15532047 0.00000000 0.15532047 0.01514442 -0.00072422 -0.01413319 -Sb -2.54042101 0.00000000 2.54042101 -0.01648602 0.00224706 0.01484975 -Au -2.46687818 -1.92170382 0.22886339 0.00134158 -0.00152285 -0.00071658 -3 -Lattice="-1.9318126440048218 0.0 -1.9318126440048218 1.9318126440048218 -1.9318126440048218 0.0 -3.6356258392333984 -3.6356258392333984 3.6356258392333984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.625061988830566 pbc="T T T" -Cu -3.57964206 -3.57964206 3.57964206 0.00355390 0.00341455 -0.00272555 -Cu -1.83579624 -3.76760888 1.83579624 -0.00451824 -0.00448771 0.00443460 -Au -1.85581255 -1.85581255 -0.07600019 0.00096435 0.00107313 -0.00170910 -3 -Lattice="2.477236032485962 -0.0 2.477236032485962 2.477236032485962 -0.0 -2.477236032485962 -2.477236032485962 5.118849277496338 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.640669822692871 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 -0.00095064 -0.00196444 -0.00131651 -Au 2.47723603 1.88506162 0.00000000 0.00105956 0.00001007 0.00201322 -Au 0.00000000 3.23378754 0.00000000 -0.00010892 0.00195439 -0.00069670 -3 -Lattice="2.4167640209198 0.0 2.4167640209198 2.4167640209198 0.0 -2.4167640209198 -2.4167640209198 4.407780647277832 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.938142776489258 pbc="T T T" -Mg 0.00000000 2.93852115 0.00000000 -0.00228207 -0.00087010 0.00058952 -Au 2.41676402 4.36292076 0.00000000 0.00215347 0.00485753 -0.00015239 -Au 2.41676402 1.51412165 0.00000000 0.00012859 -0.00398742 -0.00043713 -2 -Lattice="3.129842758178711 -9.840000529948156e-07 3.129843235015869 3.129843235015869 -3.129842758178711 -9.840000529948156e-07 4.173123836517334 1.0432815551757812 -1.043280005455017" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.87689733505249 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 -0.00035653 0.00032517 0.00635345 -Au 5.21640491 -1.04328108 1.04328108 0.00035653 -0.00032517 -0.00635345 -3 -Lattice="-2.832333564758301 -0.0 -2.832333564758301 2.832333564758301 -2.832333564758301 0.0 -2.6689300537109375 -2.6689300537109375 2.6689300537109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.164905548095703 pbc="T T T" -Sb -0.83517438 -3.66750717 0.83517438 -0.00103856 0.00246085 0.00012819 -Au -1.81667221 -1.81667149 -1.01566124 -0.02547318 -0.02716377 0.02403045 -Au -0.01708010 -0.01707930 0.01708010 0.02651170 0.02470293 -0.02415863 -3 -Lattice="-1.961747646331787 0.0 -1.961747646331787 -0.0 -4.125499725341797 0.0 -2.012857437133789 2.0627498626708984 3.974605083465576" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.444019317626953 pbc="T T T" -Mo -1.99582016 0.00000000 1.99582052 -0.00151114 0.00285949 -0.00099891 -Au -1.99931872 -2.06274986 0.03757129 0.00796130 0.00031298 -0.00345391 -Au -3.95406938 -2.06274986 1.99232197 -0.00645018 -0.00317248 0.00445283 -3 -Lattice="-2.404191255569458 0.0 -2.404191255569458 0.0 -3.4001433849334717 -0.0 -2.334920883178711 1.7000716924667358 4.73911190032959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.122674942016602 pbc="T T T" -Eu 0.17410503 0.00000000 -0.17410503 -0.00234848 -0.00012996 -0.00201245 -Eu -2.53211594 0.00000000 2.53211594 0.00462444 -0.00208317 -0.00108735 -Au -2.38110113 -1.70007169 -0.02309016 -0.00227595 0.00221313 0.00309983 -3 -Lattice="-3.3312532901763916 -0.0 -3.3312532901763916 3.3312532901763916 -3.3312532901763916 -0.0 -1.9459491968154907 -1.9459491968154907 1.9459491968154907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.583189964294434 pbc="T T T" -Pb -1.75906765 -1.75906765 -1.57218468 0.00121719 0.00260500 0.00031180 -Au -1.62162459 -1.62162459 1.62162554 -0.00022171 -0.00134701 0.00097106 -Au -0.51120663 -3.84245992 0.51120758 -0.00099545 -0.00125799 -0.00128286 -3 -Lattice="2.131951332092285 -0.0 2.131951332092285 2.131951332092285 -0.0 -2.131951332092285 -2.131951332092285 5.9551262855529785 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.11739444732666 pbc="T T T" -Ge 2.13195086 1.85975158 0.00000000 0.00085920 0.00212170 -0.00061492 -Ge -0.00000060 4.09537458 0.00000000 -0.00106663 -0.00336387 0.00076576 -Au 2.13195086 0.00000000 -2.13195133 0.00020744 0.00124215 -0.00015084 -3 -Lattice="-2.078022003173828 -0.0 -2.078022003173828 0.0 -3.421454429626465 0.0 -2.2949600219726562 1.7107272148132324 4.372982025146484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.950069427490234 pbc="T T T" -Zn -2.22264791 0.00000000 2.22264791 -0.00076994 0.00058228 0.00101506 -Au -2.22446799 -1.71072721 0.14644587 -0.07995015 0.00039347 0.08082403 -Au -4.29885006 -1.71072721 2.22082782 0.08072010 -0.00097575 -0.08183910 -3 -Lattice="2.61649227142334 0.0 2.61649227142334 2.61649227142334 0.0 -2.61649227142334 -2.61649227142334 4.58851432800293 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.556525230407715 pbc="T T T" -Nd 0.00000000 3.05901051 0.00000000 0.00001109 -0.00022957 0.00128469 -Au 0.00000000 0.02424565 0.00000000 -0.00120044 0.00020576 -0.00207866 -Au 2.61649227 1.50526106 0.00000000 0.00118935 0.00002377 0.00079396 -2 -Lattice="2.5114669799804688 0.0 2.5114669799804688 2.5114669799804688 0.0 -2.5114669799804688 0.0 3.551771402359009 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.9569730758667 pbc="T T T" -Eu 2.51146650 1.77588570 0.00000000 -0.00022030 0.00058557 -0.00012680 -Au -0.00000071 0.00000000 0.00000000 0.00022029 -0.00058557 0.00012680 -3 -Lattice="-1.9808756113052368 -0.0 -1.9808756113052368 1.9808756113052368 -1.9808756113052368 -0.0 -3.9957492351531982 -3.9957492351531982 3.9957492351531982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.510133743286133 pbc="T T T" -Ru -2.00354218 -3.98441720 2.00354218 -0.00229125 -0.00045095 -0.00041441 -Au -2.02546906 -2.02546835 0.04459340 -0.08028337 -0.08253764 0.08507688 -Au -3.96249080 -5.94336605 1.98161519 0.08257464 0.08298858 -0.08466244 -3 -Lattice="-2.566331624984741 -0.0 -2.566331624984741 -0.0 -3.629340410232544 0.0 -5.75502872467041 1.814670205116272 8.32136058807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.9690794944763184 pbc="T T T" -Au -3.62923002 -1.81467021 1.06290030 -0.00161566 -0.00208818 0.00047024 -Xe -0.23774973 0.00000000 0.23775165 0.01989552 -0.00067301 -0.01790972 -Xe -4.45437860 0.00000000 4.45438051 -0.01827984 0.00276121 0.01743951 -3 -Lattice="2.2509493827819824 0.0 2.2509493827819824 2.2509493827819824 -0.0 -2.2509493827819824 -2.2509493827819824 5.63466739654541 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.633718013763428 pbc="T T T" -Cd 2.25094891 1.79395747 0.00000000 0.00148112 -0.00288241 -0.00057722 -Cd -0.00000064 3.84071016 0.00000000 0.00000900 -0.00003292 -0.00077499 -Au 2.25094891 0.00000000 -2.25094938 -0.00149012 0.00291533 0.00135221 -3 -Lattice="-2.5028798580169678 -0.0 -2.5028798580169678 2.5028798580169678 -2.5028798580169678 -0.0 -2.8347768783569336 -2.8347768783569336 2.8347768783569336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.53018569946289 pbc="T T T" -Au -1.81530070 -1.81530070 -0.68757838 -0.00289868 -0.00254551 0.00256287 -Au -2.79869556 -2.79869556 2.79869628 0.00411981 0.00059091 -0.00379758 -S -1.05555820 -3.55843806 1.05555892 -0.00122115 0.00195458 0.00123471 -3 -Lattice="-1.922652244567871 0.0 -1.922652244567871 0.0 -4.079683303833008 -0.0 -2.0674514770507812 2.039841651916504 3.9901037216186523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.53827476501465 pbc="T T T" -Tc -2.01918459 0.00000000 2.01918459 -0.00289248 -0.00075307 -0.00086232 -Au -1.99242711 -2.03984165 0.06977494 0.00926066 0.00237025 -0.00641483 -Au -3.96859431 -2.03984165 2.04594207 -0.00636817 -0.00161717 0.00727722 -3 -Lattice="-2.7512495517730713 0.0 -2.7512495517730713 2.7512495517730713 -2.7512495517730713 0.0 -2.9005680084228516 -2.9005680084228516 2.9005680084228516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.779412746429443 pbc="T T T" -Au -1.88393915 -1.88393915 -0.86730951 0.00516533 -0.00147593 0.00259132 -Cl -0.22724445 -0.22724445 0.22724523 0.04169802 0.04007097 -0.04148641 -Cl -0.78938442 -3.54063392 0.78938526 -0.04686333 -0.03859502 0.03889506 -3 -Lattice="2.05564022064209 0.0 2.05564022064209 2.05564022064209 0.0 -2.05564022064209 -2.05564022064209 5.797544479370117 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.46170425415039 pbc="T T T" -Al 2.05563951 1.87785482 0.00000000 -0.00127079 0.00568355 0.00197315 -Al -0.00000058 3.91968966 0.00000000 0.00120926 -0.00415440 -0.00268092 -Au -0.00000058 0.00000000 0.00000000 0.00006152 -0.00152917 0.00070778 -3 -Lattice="-1.9544137716293335 0.0 -1.9544137716293335 0.0 -3.998823404312134 -0.0 -2.04856276512146 1.999411702156067 4.002976417541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.86111068725586 pbc="T T T" -Li -2.01718020 0.00000000 2.01718020 -0.00022650 -0.00075358 0.00084472 -Au -2.01418686 -1.99941170 0.05977311 -0.01663614 0.00083000 0.01729523 -Au -3.97458744 -1.99941170 2.02017355 0.01686262 -0.00007642 -0.01813995 -3 -Lattice="-2.0428647994995117 0.0 -2.0428647994995117 2.0428647994995117 -2.0428647994995117 0.0 -3.4634604454040527 -3.4634604454040527 3.4634604454040527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.018917083740234 pbc="T T T" -Be -1.62801886 -3.67088270 1.62801886 -0.00152898 -0.00186234 0.00008227 -Au -1.97940671 -1.97940588 -0.06345798 0.00950447 0.00761035 -0.00672251 -Au -3.31949568 -3.31949472 3.31949568 -0.00797549 -0.00574801 0.00664022 -2 -Lattice="2.481257200241089 -0.0 2.481257200241089 2.481257200241089 -0.0 -2.481257200241089 -0.0 3.508988857269287 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.736156940460205 pbc="T T T" -Yb 2.48125648 1.75449443 0.00000000 0.00196231 -0.00082921 0.00043605 -Au -0.00000070 0.00000000 0.00000000 -0.00196231 0.00082922 -0.00043605 -2 -Lattice="3.5428121089935303 -1.1130000530101825e-06 3.5428125858306885 3.5428125858306885 -3.5428121089935303 -1.1130000530101825e-06 4.723748683929443 1.1809371709823608 -1.1809355020523071" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.041531562805176 pbc="T T T" -Cs 0.00000000 0.00000000 0.00000000 -0.00215989 0.00046214 0.00460086 -Au 5.90468693 -1.18093801 1.18093801 0.00215989 -0.00046214 -0.00460086 -2 -Lattice="2.820561170578003 -8.860000093591225e-07 2.820561647415161 2.820561647415161 -2.820561170578003 -8.860000093591225e-07 3.760749101638794 0.9401882290840149 -0.9401868581771851" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.27763843536377 pbc="T T T" -Sn 0.00000000 0.00000000 0.00000000 -0.00031641 -0.00089010 0.00023276 -Au 4.70093584 -0.94018698 0.94018698 0.00031642 0.00089010 -0.00023276 -3 -Lattice="-2.0424387454986572 -0.0 -2.0424387454986572 -0.0 -4.130427837371826 0.0 -1.966357707977295 2.065213918685913 4.008796215057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72771644592285 pbc="T T T" -Nb -1.99171746 0.00000000 1.99171746 -0.00189501 0.00020955 -0.00017391 -Au -2.02672005 -2.06521392 -0.01571878 0.03360729 0.00247808 -0.02982976 -Au -3.99915361 -2.06521392 1.95671499 -0.03171226 -0.00268764 0.03000366 -3 -Lattice="2.4219863414764404 0.0 2.4219863414764404 2.4219863414764404 -0.0 -2.4219863414764404 -2.4219863414764404 4.254348278045654 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.07174015045166 pbc="T T T" -Au 2.42198586 4.24333477 0.00000000 -0.00235397 0.00063256 -0.00369842 -Au 2.42198586 1.42912948 0.00000000 0.00113548 -0.00205025 0.00274198 -S -0.00000069 2.83623195 0.00000000 0.00121847 0.00141772 0.00095643 -3 -Lattice="2.555213689804077 0.0 2.555213689804077 2.555213689804077 -0.0 -2.555213689804077 -2.555213689804077 4.418499946594238 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.296937942504883 pbc="T T T" -Lu 0.00000000 2.94566751 0.00000000 0.00246257 0.00044671 -0.00097765 -Au 2.55521369 4.40685797 0.00000000 -0.00070621 -0.00501749 0.00247257 -Au 2.55521369 1.48447716 0.00000000 -0.00175635 0.00457076 -0.00149490 -3 -Lattice="1.9591625928878784 -0.0 1.9591625928878784 1.9591625928878784 -0.0 -1.9591625928878784 -1.9591625928878784 6.322855472564697 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83157730102539 pbc="T T T" -Mo 0.00000000 4.21523666 0.00000000 0.00022278 -0.00201118 0.00150559 -Au 1.95916259 6.25232267 0.00000000 -0.00078952 0.00223979 -0.00365366 -Au 1.95916259 2.17815065 0.00000000 0.00056675 -0.00022858 0.00214807 -3 -Lattice="2.114292860031128 0.0 2.114292860031128 2.114292860031128 0.0 -2.114292860031128 -2.114292860031128 9.162341117858887 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.76325798034668 pbc="T T T" -Au 0.00000000 0.60388404 0.00000000 -0.00016057 -0.01060721 0.00119232 -Au 2.11429286 2.45022869 0.00000000 0.00032472 0.01312910 -0.00074481 -Kr 0.00000000 6.10822678 0.00000000 -0.00016409 -0.00252192 -0.00044751 -3 -Lattice="-2.346834659576416 0.0 -2.346834659576416 0.0 -3.318964958190918 -0.0 -3.5054171085357666 1.659482479095459 5.852252006530762" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.381256103515625 pbc="T T T" -Au -2.73302889 -1.65948248 0.38619488 0.00051436 0.00281309 -0.00172415 -Br -0.33238462 0.00000000 0.33238527 0.00037281 -0.00467232 -0.00410622 -Br -2.78683829 0.00000000 2.78683901 -0.00088719 0.00185925 0.00583038 -3 -Lattice="2.4036872386932373 -0.0 2.4036872386932373 2.4036872386932373 0.0 -2.4036872386932373 -2.4036872386932373 5.002103805541992 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.123077392578125 pbc="T T T" -Eu 2.40368652 1.91461372 0.00000000 -0.00037168 -0.00114690 -0.00221476 -Eu -0.00000068 3.08749008 0.00000000 -0.00035285 0.00350785 0.00173230 -Au -0.00000068 0.00000000 0.00000000 0.00072453 -0.00236093 0.00048246 -2 -Lattice="2.167046308517456 -0.0 2.167046308517456 2.167046308517456 -0.0 -2.167046308517456 0.0 3.0646743774414062 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.266973495483398 pbc="T T T" -Cr 2.16704583 1.53233719 0.00000000 0.00002005 0.00056608 -0.00038612 -Au -0.00000061 0.00000000 0.00000000 -0.00002007 -0.00056606 0.00038611 -3 -Lattice="-2.349900484085083 -0.0 -2.349900484085083 -0.0 -3.3232603073120117 0.0 -1.9164196252822876 1.6616301536560059 4.26632022857666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.88590145111084 pbc="T T T" -Al -2.06091380 0.00000000 2.06091380 -0.00034312 0.00109370 0.00015721 -Au -2.26684070 -1.66163015 -0.08305980 0.00712433 -0.00110053 -0.00710019 -Au -4.20488739 -1.66163015 1.85498691 -0.00678121 0.00000682 0.00694299 -3 -Lattice="-3.5442957878112793 0.0 -3.5442957878112793 3.5442957878112793 -3.5442957878112793 0.0 -1.6737093925476074 -1.6737093925476074 1.6737093925476074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.003564834594727 pbc="T T T" -Na -1.63357162 -1.63357162 1.63357162 0.01443852 0.01569266 -0.01659430 -Na 0.02548792 -3.51880789 -0.02548792 -0.01548096 -0.01369457 0.01622622 -Au -1.73933506 -1.73933506 -1.80496085 0.00104246 -0.00199813 0.00036808 -3 -Lattice="1.9607270956039429 0.0 1.9607270956039429 1.9607270956039429 -0.0 -1.9607270956039429 -1.9607270956039429 6.210046768188477 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.510055541992188 pbc="T T T" -Ir 0.00000000 4.14003038 0.00000000 -0.00106173 0.00042869 -0.00211516 -Au 1.96072710 6.16226339 0.00000000 0.00103405 0.00679839 0.00271251 -Au 1.96072710 2.11779737 0.00000000 0.00002767 -0.00722709 -0.00059736 -3 -Lattice="1.9049168825149536 0.0 1.9049168825149536 1.9049168825149536 -0.0 -1.9049168825149536 -1.9049168825149536 6.605679035186768 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.896371841430664 pbc="T T T" -W 1.90491641 2.18906331 0.00000000 0.00265323 -0.01415179 -0.00012511 -W -0.00000054 4.41661596 0.00000000 -0.00471253 0.01468367 -0.00061738 -Au -0.00000054 0.00000000 0.00000000 0.00205926 -0.00053188 0.00074248 -3 -Lattice="2.3368077278137207 0.0 2.3368077278137207 2.3368077278137207 0.0 -2.3368077278137207 -2.3368077278137207 4.169013977050781 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.181718826293945 pbc="T T T" -Cr 0.00000000 2.77934361 0.00000000 0.00104743 0.00105482 -0.00044452 -Au 2.33680773 4.13310909 0.00000000 0.00115995 0.00609062 -0.00010107 -Au 2.33680773 1.42557776 0.00000000 -0.00220737 -0.00714548 0.00054559 -3 -Lattice="-2.440335273742676 -0.0 -2.440335273742676 0.0 -3.4511566162109375 -0.0 -3.0185165405273438 1.7255783081054688 5.4588518142700195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.190645217895508 pbc="T T T" -Lu -0.18955345 0.00000000 0.18955345 0.00287010 0.00000360 0.00055416 -Lu -2.63623691 0.00000000 2.63623691 -0.00054954 -0.00003999 -0.00303341 -Au -2.63306284 -1.72557831 0.19272749 -0.00232055 0.00003639 0.00247926 -2 -Lattice="1.9759260416030884 -0.0 1.9759260416030884 1.9759260416030884 -1.9759260416030884 0.0 3.9370839595794678 1.9611577987670898 -1.9611577987670898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.871108055114746 pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 -0.00183906 -0.00032993 -0.00043761 -Au 3.94446802 -0.00738411 0.00738411 0.00183907 0.00032994 0.00043762 -3 -Lattice="-2.174346923828125 0.0 -2.174346923828125 0.0 -2.962695598602295 -0.0 -3.114321231842041 1.4813477993011475 5.288668155670166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.116822242736816 pbc="T T T" -Ge -0.08730863 0.00000000 0.08730863 0.00042243 0.00045330 -0.00021946 -Ge -2.71368718 0.00000000 2.71368718 0.00139871 -0.00124977 -0.00035452 -Au -2.48767138 -1.48134780 0.31332451 -0.00182114 0.00079646 0.00057398 -3 -Lattice="2.6825904846191406 0.0 2.6825904846191406 2.6825904846191406 0.0 -2.6825904846191406 -2.6825904846191406 5.294864654541016 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.462285995483398 pbc="T T T" -Ba 0.00000000 3.52990961 0.00000000 0.00172955 -0.00140716 0.00114758 -Au 0.00000000 0.29145622 0.00000000 -0.00045825 -0.00443681 -0.00077713 -Au 2.68259048 1.47349858 0.00000000 -0.00127131 0.00584398 -0.00037045 -3 -Lattice="2.7109427452087402 -0.0 2.7109427452087402 2.7109427452087402 -0.0 -2.7109427452087402 -2.7109427452087402 4.665210723876953 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.069828987121582 pbc="T T T" -La 0.00000000 3.11014152 0.00000000 -0.00179402 -0.00007958 -0.00124691 -Au 2.71094275 4.68827438 0.00000000 0.00377618 0.00144671 0.00280743 -Au 2.71094275 1.53200829 0.00000000 -0.00198216 -0.00136711 -0.00156053 -3 -Lattice="-1.9467271566390991 -0.0 -1.9467271566390991 -0.0 -3.95499849319458 0.0 -1.9687680006027222 1.97749924659729 3.9154951572418213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.41010093688965 pbc="T T T" -Re -3.87519312 -1.97749758 1.92846656 -0.01019403 0.00163064 0.01567899 -Re -2.00172281 0.00000163 2.00172329 0.01056897 -0.00009898 -0.01912256 -Au -1.95407403 -1.97749758 0.00734734 -0.00037493 -0.00153166 0.00344356 -3 -Lattice="-3.3500499725341797 0.0 -3.3500499725341797 3.3500499725341797 -3.3500499725341797 -0.0 -1.86990487575531 -1.86990487575531 1.86990487575531" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.048410415649414 pbc="T T T" -Ce -0.12992029 -3.47996926 0.12992029 0.00213039 -0.00031044 0.00202376 -Au -1.42833459 -1.42833364 -1.92171538 -0.00096546 -0.00046360 -0.00145506 -Au -0.31165102 -0.31165007 0.31165102 -0.00116493 0.00077404 -0.00056870 -3 -Lattice="-2.67673921585083 0.0 -2.67673921585083 2.67673921585083 -2.67673921585083 -0.0 -3.926764965057373 -3.926764965057373 3.926764965057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.709504127502441 pbc="T T T" -Y -0.20513700 -0.20513700 0.20513700 -0.04885277 -0.04665104 0.04720031 -Y -1.52046120 -4.19720030 1.52046120 0.04971298 0.04083009 -0.04528465 -Au -2.20116854 -2.20116854 -0.47557047 -0.00086020 0.00582096 -0.00191566 -3 -Lattice="-2.6001460552215576 0.0 -2.6001460552215576 0.0 -3.677163600921631 -0.0 -1.9089899063110352 1.8385818004608154 4.509135723114014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.804366111755371 pbc="T T T" -Ca -2.13937449 0.00000000 2.13937449 -0.00118236 -0.00104155 0.00119669 -Au -2.34483671 -1.83858180 -0.25530928 0.00061788 0.00072521 -0.00099348 -Au -0.02492241 0.00000000 0.02492241 0.00056447 0.00031633 -0.00020318 -2 -Lattice="1.9145587682724 0.0 1.9145587682724 1.9145587682724 0.0 -1.9145587682724 0.0 4.316079139709473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.918876647949219 pbc="T T T" -Mo 1.91455829 2.15803957 0.00000000 -0.00000647 -0.00228237 -0.00178203 -Au -0.00000054 0.00000000 0.00000000 0.00000650 0.00228237 0.00178204 -2 -Lattice="1.9221020936965942 -0.0 1.9221020936965942 1.9221020936965942 -0.0 -1.9221020936965942 -0.0 4.432460784912109 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.645332336425781 pbc="T T T" -P 1.92210162 2.21623015 0.00000000 -0.00068038 0.00273565 -0.00018325 -Au -0.00000054 -0.00000038 0.00000000 0.00068038 -0.00273564 0.00018326 -2 -Lattice="2.951650857925415 -9.280000199396454e-07 2.9516513347625732 2.9516513347625732 -2.951650857925415 -9.280000199396454e-07 3.9355993270874023 0.983948826789856 -0.9839473962783813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.871220588684082 pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 -0.00081389 -0.00022700 0.00133820 -Au 4.91945076 -0.98385155 0.98385155 0.00081388 0.00022702 -0.00133818 -2 -Lattice="2.5224449634552 -0.0 2.5224449634552 2.5224449634552 0.0 -2.5224449634552 -0.0 3.5672760009765625 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.500585556030273 pbc="T T T" -Ca 2.52244425 1.78363800 0.00000000 -0.00018397 -0.00077925 -0.00005395 -Au -0.00000071 0.00000000 0.00000000 0.00018399 0.00077925 0.00005395 -3 -Lattice="-2.5924556255340576 -0.0 -2.5924556255340576 -0.0 -3.6662895679473877 -0.0 -4.217368125915527 1.8331447839736938 6.809823989868164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.860500812530518 pbc="T T T" -Au -3.13409209 -1.83314478 0.54163837 0.00144709 -0.00135020 0.00181239 -I -4.92229223 -1.83314478 2.32983851 0.00248474 -0.00106535 -0.00113954 -I -5.56326008 0.00000000 5.56326199 -0.00393183 0.00241554 -0.00067287 -3 -Lattice="2.257122039794922 0.0 2.257122039794922 2.257122039794922 0.0 -2.257122039794922 -2.257122039794922 6.3402628898620605 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.8689069747924805 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00029382 0.00033185 0.00039384 -Cl 2.25712204 1.61062229 0.00000000 0.00208634 -0.00178963 0.00092277 -Cl 0.00000000 4.72964048 0.00000000 -0.00238016 0.00145778 -0.00131662 -3 -Lattice="-1.9988194704055786 0.0 -1.9988194704055786 1.9988194704055786 -1.9988194704055786 0.0 -3.8325371742248535 -3.8325371742248535 3.8325371742248535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.272480964660645 pbc="T T T" -Cu -1.88875175 -3.88757062 1.88875175 0.00043470 -0.00117049 0.00020035 -Au -2.01554155 -2.01554084 0.01672194 0.00261009 0.00387787 -0.00366272 -Au -3.76078153 -3.76078081 3.76078153 -0.00304480 -0.00270735 0.00346237 -3 -Lattice="1.9514209032058716 0.0 1.9514209032058716 1.9514209032058716 -0.0 -1.9514209032058716 -1.9514209032058716 5.930995941162109 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.578886032104492 pbc="T T T" -Ir 1.95142043 2.09319758 0.00000000 -0.00064442 0.00140145 -0.00054955 -Ir -0.00000055 3.83779836 0.00000000 0.00021117 -0.00437295 0.00006775 -Au -0.00000055 0.00000000 0.00000000 0.00043324 0.00297152 0.00048181 -3 -Lattice="2.6291658878326416 1.0499999802959792e-07 2.6291656494140625 2.6291658878326416 1.0499999802959792e-07 -2.6291656494140625 -2.6291658878326416 4.300477504730225 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.060029983520508 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 -0.00127795 -0.00062159 -0.00136039 -Au 2.62916565 1.46444654 0.00000000 0.00187276 0.00149357 0.00143023 -Au -0.00000008 2.83603120 0.00000000 -0.00059480 -0.00087196 -0.00006984 -3 -Lattice="1.9380216598510742 -0.0 1.9380216598510742 1.9380216598510742 0.0 -1.9380216598510742 -1.9380216598510742 5.075904846191406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.888859748840332 pbc="T T T" -H 0.00000000 3.38393593 0.00000000 -0.00206069 -0.00081136 0.00216194 -Au 1.93802166 4.77925920 0.00000000 0.00005130 -0.00120343 -0.00064903 -Au 1.93802166 1.98861253 0.00000000 0.00200940 0.00201481 -0.00151291 -3 -Lattice="-1.974348783493042 -0.0 -1.974348783493042 1.974348783493042 -1.974348783493042 0.0 -3.8031842708587646 -3.8031842708587646 3.8031842708587646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.473844528198242 pbc="T T T" -Co -1.87734020 -3.85168839 1.87734044 -0.00127760 -0.00154737 0.00147010 -Au -1.99562967 -1.99562919 0.02128125 -0.00997612 -0.01124135 0.01110405 -Au -1.75905061 -5.70774746 3.73339963 0.01125371 0.01278874 -0.01257420 -3 -Lattice="-1.9807066917419434 -0.0 -1.9807066917419434 -0.0 -3.9419426918029785 0.0 -2.0342354774475098 1.9709713459014893 4.014942169189453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.406956672668457 pbc="T T T" -Rh -2.01639271 0.00000000 2.01639271 -0.00017227 -0.00166879 -0.00041383 -Au -2.01644874 -1.97097135 0.03574210 0.00995701 0.00018050 -0.00802794 -Au -3.99704313 -1.97097135 2.01633644 -0.00978476 0.00148828 0.00844176 -3 -Lattice="2.719073534011841 -0.0 2.719073534011841 2.719073534011841 -0.0 -2.719073534011841 -2.719073534011841 5.4796953201293945 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.489011764526367 pbc="T T T" -La 2.71907282 1.67732859 0.00000000 -0.00280221 0.00186044 0.00113592 -La -0.00000077 3.80236673 0.00000000 0.00195936 -0.00385705 -0.00087173 -Au -0.00000077 0.00000000 0.00000000 0.00084285 0.00199660 -0.00026420 -3 -Lattice="1.9719372987747192 0.0 1.9719372987747192 1.9719372987747192 0.0 -1.9719372987747192 -1.9719372987747192 6.019543170928955 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.495786666870117 pbc="T T T" -Pt 1.97193670 2.04661202 0.00000000 0.00153487 0.00437762 -0.00047993 -Pt -0.00000056 3.97292757 0.00000000 -0.00068435 -0.00466472 -0.00076225 -Au -1.97193789 6.01954126 0.00000000 -0.00085056 0.00028708 0.00124218 -3 -Lattice="-2.0061542987823486 0.0 -2.0061542987823486 -0.0 -2.8370914459228516 0.0 -2.8732821941375732 1.4185457229614258 4.879436492919922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.810626029968262 pbc="T T T" -Ni -2.58423901 0.00000000 2.58423901 -0.00088738 -0.00034535 -0.00046351 -Au -2.39080596 -1.41854572 0.38465178 -0.00103161 -0.00123566 0.00091484 -Au -4.78382635 -1.41854572 2.77767229 0.00191902 0.00158102 -0.00045133 -2 -Lattice="2.9482500553131104 -9.269999736716272e-07 2.9482505321502686 2.9482505321502686 -2.9482500553131104 -9.269999736716272e-07 3.9310476779937744 0.9827980995178223 -0.9827967286109924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.590707778930664 pbc="T T T" -Eu 0.00000000 0.00000000 0.00000000 0.00092411 -0.00152423 0.00018543 -Au 4.91377449 -0.98272651 0.98272651 -0.00092411 0.00152423 -0.00018542 -3 -Lattice="-2.1516780853271484 0.0 -2.1516780853271484 0.0 -4.061481952667236 -0.0 -2.4099929332733154 2.030740976333618 4.561671257019043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.447028160095215 pbc="T T T" -Te -2.32388878 0.00000102 2.32388878 0.00323549 -0.00387436 0.00392061 -Au -2.11328888 -2.03074002 -0.03838923 0.03177738 0.00220059 -0.03666344 -Au -0.12449582 0.00000102 0.12449582 -0.03501283 0.00167377 0.03274284 -3 -Lattice="-2.6050050258636475 -0.0 -2.6050050258636475 -0.0 -3.6839375495910645 0.0 -1.923399806022644 1.8419687747955322 4.528404712677002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.416133880615234 pbc="T T T" -Eu -2.15060234 0.00000000 2.15060234 -0.00279920 -0.00063343 0.00211954 -Au -2.35962415 -1.84196877 -0.24538083 -0.00937849 -0.00064121 0.01254276 -Au -0.01818080 0.00000000 0.01818080 0.01217768 0.00127464 -0.01466230 -3 -Lattice="-2.011021375656128 0.0 -2.011021375656128 0.0 -2.8440167903900146 -0.0 -3.293452262878418 1.4220083951950073 5.304473400115967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579450607299805 pbc="T T T" -P -2.86597562 0.00000000 2.86597562 0.00041840 0.00162376 0.00204825 -Au -2.49063826 -1.42200840 0.47961694 -0.00398076 -0.00166484 -0.00020324 -Au -5.25233412 -1.42200840 3.24131298 0.00356236 0.00004109 -0.00184504 -2 -Lattice="2.011942148208618 0.0 2.011942148208618 2.011942148208618 -0.0 -2.011942148208618 -0.0 4.180611610412598 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.51445484161377 pbc="T T T" -Nb 2.01194167 2.09030581 0.00000000 0.00099039 0.00081001 -0.00065967 -Au -0.00000057 0.00000000 0.00000000 -0.00099039 -0.00081001 0.00065965 -3 -Lattice="-2.067462921142578 0.0 -2.067462921142578 2.067462921142578 -2.067462921142578 0.0 -3.9183168411254883 -3.9183168411254883 3.9183168411254883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.470000267028809 pbc="T T T" -Ti -1.92305720 -3.99051952 1.92305720 -0.00145702 -0.00037331 -0.00001050 -Au -2.03984070 -2.03983998 -0.02762229 -0.00054544 -0.00154106 0.00028804 -Au -3.87373662 -3.87373614 3.87373662 0.00200247 0.00191437 -0.00027753 -3 -Lattice="-1.8439089059829712 -0.0 -1.8439089059829712 -0.0 -4.252037048339844 0.0 -2.0858237743377686 2.126018524169922 3.92973256111145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.117284774780273 pbc="T T T" -Mo -3.92616439 -2.12601662 2.08225608 -0.00101071 0.00322420 0.00449067 -Mo -2.00875354 0.00000181 2.00875449 0.00106568 -0.00443400 -0.00489122 -Au -1.92454708 -2.12601662 0.08063902 -0.00005497 0.00120981 0.00040056 -3 -Lattice="-2.5404868125915527 0.0 -2.5404868125915527 0.0 -3.592780590057373 -0.0 -2.8953540325164795 1.7963902950286865 5.435840606689453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.069079399108887 pbc="T T T" -Bi -2.83137321 -1.79639030 0.29088846 -0.00981514 -0.00155350 0.00940320 -Bi -5.26324129 -1.79639030 2.72275662 0.00955459 -0.00021451 -0.00834515 -Au -2.77706385 0.00000000 2.77706599 0.00026055 0.00176801 -0.00105807 -3 -Lattice="-1.9984285831451416 -9.99999993922529e-09 -1.9984285831451416 -3.2999999177718564e-08 -3.2870633602142334 3.099999901223782e-08 -2.457371473312378 1.6435316801071167 4.4558000564575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.359550476074219 pbc="T T T" -Cu -2.30439115 -0.00000085 2.30439115 -0.00177765 -0.00062563 0.00169755 -Au -2.23935866 -1.64353251 0.24092998 0.00733179 -0.00057271 -0.00706861 -Au -4.36785221 -1.64353251 2.36942363 -0.00555414 0.00119835 0.00537106 -3 -Lattice="-2.0081377029418945 -0.0 -2.0081377029418945 2.0081377029418945 -2.0081377029418945 -0.0 -4.312906265258789 -4.312906265258789 4.312906265258789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.21352767944336 pbc="T T T" -Nb -0.03166345 -2.03980017 -1.97647357 -0.00028396 0.00273824 0.00003110 -Nb -2.17422748 -4.18236399 2.17422795 -0.00014672 -0.00161608 -0.00089427 -Au -2.10701418 -2.10701346 0.09887717 0.00043065 -0.00112214 0.00086319 -3 -Lattice="-2.904484272003174 -0.0 -2.904484272003174 2.904484272003174 -2.904484272003174 0.0 -2.871281623840332 -2.871281623840332 2.871281623840332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.925156593322754 pbc="T T T" -Sb -0.10224622 -3.00672960 -2.80223680 -0.11496789 -0.11389513 0.11354495 -Sb -0.84377956 -3.74826312 0.84378082 0.11853756 0.11438893 -0.11391750 -Au -1.92525506 -1.92525423 -0.97922802 -0.00356968 -0.00049381 0.00037255 -2 -Lattice="2.533254623413086 0.0 2.533254623413086 2.533254623413086 0.0 -2.533254623413086 0.0 3.5825724601745605 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.118611335754395 pbc="T T T" -Pr 2.53325391 1.79128623 0.00000000 0.00069518 0.00038617 0.00067470 -Au -0.00000072 0.00000000 0.00000000 -0.00069521 -0.00038616 -0.00067469 -3 -Lattice="-3.293501377105713 -0.0 -3.293501377105713 3.293501377105713 -3.293501377105713 -0.0 -1.9145549535751343 -1.9145549535751343 1.9145549535751343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.968535423278809 pbc="T T T" -Y -0.17853624 -3.47203660 0.17853624 -0.00143629 0.00140326 -0.00168781 -Au -1.41692638 -1.41692543 -1.87657499 0.00062908 -0.00141429 0.00055247 -Au -0.31909239 -0.31909147 0.31909239 0.00080720 0.00001102 0.00113537 -3 -Lattice="2.001431703567505 -0.0 2.001431703567505 2.001431703567505 -0.0 -2.001431703567505 -2.001431703567505 5.508070945739746 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.81187915802002 pbc="T T T" -Ni 0.00000000 3.67204714 0.00000000 -0.00031644 0.00084194 -0.00111816 -Au 2.00143170 5.37262154 0.00000000 0.00042784 -0.00172712 0.00188868 -Au 2.00143170 1.97147250 0.00000000 -0.00011139 0.00088511 -0.00077052 -2 -Lattice="2.036036491394043 0.0 2.036036491394043 2.036036491394043 -0.0 -2.036036491394043 0.0 2.8793885707855225 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.634984493255615 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00057378 -0.00599110 -0.00134932 -O 2.03603649 1.43969429 0.00000000 -0.00057377 0.00599112 0.00134934 -3 -Lattice="1.8534711599349976 -0.0 1.8534711599349976 1.8534711599349976 -0.0 -1.8534711599349976 -1.8534711599349976 11.251261711120605 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.321331977844238 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00149991 -0.00018067 -0.00139758 -Se 1.85347116 3.12062430 0.00000000 -0.00092008 0.02649693 0.00085821 -Se 0.00000000 8.13063717 0.00000000 -0.00057984 -0.02631626 0.00053936 -3 -Lattice="-2.4912798404693604 0.0 -2.4912798404693604 0.0 -3.5232017040252686 -0.0 -1.8162033557891846 1.7616008520126343 4.307483196258545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.37297821044922 pbc="T T T" -Hf -2.04122829 0.00000000 2.04122829 -0.00087194 -0.00154377 0.00195692 -Au -2.25969815 -1.76160085 -0.23158155 0.00685123 -0.00111710 -0.00746515 -Au -0.00655513 0.00000000 0.00655513 -0.00597930 0.00266086 0.00550823 -3 -Lattice="-1.9301508665084839 0.0 -1.9301508665084839 -0.0 -3.5598559379577637 0.0 -1.9339255094528198 1.7799279689788818 3.8640763759613037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.839290618896484 pbc="T T T" -Cu -3.81451011 -1.77992797 1.88435984 -0.00308241 0.00021546 0.00295370 -Cu -1.98223281 0.00000000 1.98223329 0.00383275 0.00032624 -0.00117410 -Au -1.93140876 -1.77992797 0.00125840 -0.00075031 -0.00054171 -0.00177961 -2 -Lattice="1.9435784816741943 -0.0 1.9435784816741943 1.9435784816741943 0.0 -1.9435784816741943 0.0 2.7486350536346436 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.943867206573486 pbc="T T T" -H 1.94357789 1.37431753 0.00000000 -0.00133765 0.00208233 0.00040649 -Au -0.00000055 0.00000000 0.00000000 0.00133763 -0.00208233 -0.00040649 -3 -Lattice="1.997100830078125 0.0 1.997100830078125 1.997100830078125 -0.0 -1.997100830078125 -1.997100830078125 5.814229965209961 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.498767852783203 pbc="T T T" -Re 1.99710023 2.08521533 0.00000000 0.00116085 -0.01206660 -0.00170154 -Re -0.00000056 3.72901440 0.00000000 -0.00192579 0.01225783 0.00156786 -Au -0.00000056 0.00000000 0.00000000 0.00076495 -0.00019114 0.00013367 -3 -Lattice="-2.4216747283935547 -0.0 -2.4216747283935547 0.0 -3.4247756004333496 -0.0 -1.7977608442306519 1.7123878002166748 4.219435691833496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.071783065795898 pbc="T T T" -Au -2.22040248 -1.71238780 -0.20127144 -0.00562743 0.00096484 0.00494343 -Au -4.21273422 -1.71238780 1.79106033 0.00583864 -0.00016029 -0.00717812 -S -2.00573111 0.00000000 2.00573182 -0.00021116 -0.00080454 0.00223471 -2 -Lattice="2.855337381362915 -8.970000067165529e-07 2.8553378582000732 2.8553378582000732 -2.855337381362915 -8.970000067165529e-07 3.807116746902466 0.9517799019813538 -0.9517785906791687" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.387755393981934 pbc="T T T" -Te 0.00000000 0.00000000 0.00000000 -0.00503757 0.00005622 -0.00002256 -Au 4.75889587 -0.95177913 0.95177913 0.00503758 -0.00005621 0.00002255 -3 -Lattice="-3.30602765083313 0.0 -3.30602765083313 3.30602765083313 -3.30602765083313 0.0 -1.8760024309158325 -1.8760024309158325 1.8760024309158325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.499077796936035 pbc="T T T" -Er -0.14865798 -3.45468473 0.14865798 -0.00421565 0.00092886 0.00007769 -Au -1.41467512 -1.41467416 -1.89135265 0.00408774 -0.00010344 0.00138046 -Au -0.31266537 -0.31266445 0.31266537 0.00012792 -0.00082541 -0.00145814 -3 -Lattice="1.9723572731018066 -0.0 1.9723572731018066 1.9723572731018066 0.0 -1.9723572731018066 -1.9723572731018066 5.646650314331055 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.610700607299805 pbc="T T T" -Co 0.00000000 3.76443338 0.00000000 0.00306523 -0.00182789 0.00059051 -Au 1.97235727 5.51138926 0.00000000 -0.00030923 -0.02665100 -0.00095337 -Au 1.97235727 2.01747775 0.00000000 -0.00275604 0.02847877 0.00036285 -3 -Lattice="1.9729989767074585 0.0 1.9729989767074585 1.9729989767074585 0.0 -1.9729989767074585 -1.9729989767074585 6.0700883865356445 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.476551055908203 pbc="T T T" -Rh 0.00000000 4.04672575 0.00000000 0.00212010 0.00053301 -0.00075716 -Au 1.97299898 6.01535749 0.00000000 0.00039217 -0.03136636 0.00175187 -Au 1.97299898 2.07809353 0.00000000 -0.00251226 0.03083338 -0.00099472 -3 -Lattice="-2.0813326835632324 0.0 -2.0813326835632324 2.0813326835632324 -2.0813326835632324 0.0 -2.8526175022125244 -2.8526175022125244 2.8526175022125244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.352725982666016 pbc="T T T" -H -1.20796669 -3.28929877 1.20796669 0.00016234 -0.00157018 -0.00140092 -Au -1.84547234 -1.84547186 -0.23586018 0.00119724 0.00314945 -0.00065520 -Au -2.65179372 -2.65179300 2.65179372 -0.00135958 -0.00157925 0.00205611 -3 -Lattice="-2.4121203422546387 6.550000080096652e-07 -2.4121196269989014 2.4121203422546387 -2.4121196269989014 6.550000080096652e-07 -2.826353073120117 -2.826353073120117 2.826353073120117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.736322402954102 pbc="T T T" -Si -2.79607272 -2.79607272 2.79607272 0.03206356 0.03261925 -0.03625814 -Si -1.11047661 -3.52259612 1.11047721 -0.03290091 -0.03791880 0.04129861 -Au -1.74615824 -1.74615765 -0.66596133 0.00083739 0.00529964 -0.00504053 -3 -Lattice="-3.3554959297180176 -0.0 -3.3554959297180176 3.3554959297180176 -3.3554959297180176 0.0 -1.7895258665084839 -1.7895258665084839 1.7895258665084839" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.267641067504883 pbc="T T T" -Pm -0.07450909 -3.43000412 0.07450909 0.00096261 -0.00003398 -0.00006808 -Au -1.41675997 -1.41675901 -1.93873608 0.00045566 -0.00072600 -0.00047542 -Au -0.29826108 -0.29826015 0.29826108 -0.00141827 0.00075999 0.00054350 -2 -Lattice="2.1014668941497803 -0.0 2.1014668941497803 2.1014668941497803 -0.0 -2.1014668941497803 0.0 6.784750938415527 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0050277709960938 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00001154 0.00225285 0.00081593 -Kr 2.10146689 3.39237547 0.00000000 0.00001156 -0.00225285 -0.00081593 -3 -Lattice="-1.8556421995162964 0.0 -1.8556421995162964 -0.0 -2.6242713928222656 0.0 -2.285759687423706 1.3121356964111328 4.141401767730713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.118648529052734 pbc="T T T" -Au -1.99901426 -1.31213570 0.14337254 0.01399778 0.01636839 -0.00401854 -N -3.44468999 -1.31213570 1.58904839 -0.02181830 -0.01465864 0.00764589 -N -2.83909798 0.00000000 2.83909845 0.00782044 -0.00170976 -0.00362742 -3 -Lattice="-1.9377464056015015 0.0 -1.9377464056015015 -0.0 -2.740387201309204 0.0 -2.621161460876465 1.370193600654602 4.558907985687256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.888357162475586 pbc="T T T" -H -2.39335608 0.00000000 2.39335608 -0.00160186 0.00105678 0.00192496 -Au -2.37563848 -1.37019360 0.43789202 0.00240692 -0.00156018 -0.00410815 -Au -4.34882021 -1.37019360 2.41107392 -0.00080507 0.00050339 0.00218320 -3 -Lattice="-2.0359840393066406 0.0 -2.0359840393066406 2.0359840393066406 -2.0359840393066406 0.0 -3.5244498252868652 -3.5244498252868652 3.5244498252868652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.689814567565918 pbc="T T T" -Au -1.92304277 -1.92304277 -0.11294058 0.00653711 0.00818655 -0.00495875 -Au -5.49086857 -3.45488453 1.41890132 -0.00674042 -0.00738713 0.00694162 -F -1.67097175 -3.70695567 1.67097235 0.00020334 -0.00079936 -0.00198290 -3 -Lattice="-1.995790719985962 -0.0 -1.995790719985962 0.0 -4.09723424911499 -0.0 -1.9787006378173828 2.048617124557495 3.9744913578033447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.518661499023438 pbc="T T T" -W -1.98439693 -0.00000094 1.98439693 -0.00245954 -0.00098842 0.00101063 -Au -2.01017213 -2.04861808 0.01438136 0.00544015 0.00228184 -0.00166088 -Au -3.95441246 -2.04861808 1.95862186 -0.00298063 -0.00129342 0.00065017 -2 -Lattice="2.9545586109161377 -9.290000093642448e-07 2.954559087753296 2.954559087753296 -2.9545586109161377 -9.290000093642448e-07 3.939513921737671 0.9849557280540466 -0.984954297542572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.3092679977417 pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 0.00169432 0.00095227 -0.00032334 -Au 4.92431593 -0.98480195 0.98480195 -0.00169433 -0.00095227 0.00032334 -3 -Lattice="-2.7194294929504395 0.0 -2.7194294929504395 0.0 -3.845724105834961 -0.0 -2.511223793029785 1.9228620529174805 5.230653285980225" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.489418029785156 pbc="T T T" -La -0.10554806 0.00000000 0.10554806 0.00518635 -0.00086024 -0.00364358 -La -2.47507787 0.00000000 2.47507787 -0.00634073 -0.00097359 0.00301035 -Au -2.65002775 -1.92286205 -0.06940173 0.00115438 0.00183383 0.00063323 -3 -Lattice="-3.3245928287506104 -0.0 -3.3245928287506104 3.3245928287506104 -3.3245928287506104 0.0 -1.8463236093521118 -1.8463236093521118 1.8463236093521118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.025436401367188 pbc="T T T" -Tb -0.12268609 -3.44727802 0.12268609 0.00035482 -0.00128962 0.00032880 -Au -1.41592062 -1.41591966 -1.90867221 -0.00012233 0.00044302 0.00060342 -Au -0.30772084 -0.30771992 0.30772084 -0.00023247 0.00084660 -0.00093222 -3 -Lattice="-2.113450288772583 -0.0 -2.113450288772583 0.0 -2.988870143890381 -0.0 -5.393462181091309 1.4944350719451904 7.5069122314453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.755640029907227 pbc="T T T" -Au -2.78462958 -1.49443507 0.67117995 -0.00885949 0.00147075 0.00477719 -Au -0.42215544 0.00000000 0.42215604 0.00950365 -0.00011483 -0.00445455 -Kr -4.30012369 0.00000000 4.30012417 -0.00064415 -0.00135592 -0.00032264 -3 -Lattice="-3.3513236045837402 0.0 -3.3513236045837402 3.3513236045837402 -3.3513236045837402 0.0 -1.8272110223770142 -1.8272110223770142 1.8272110223770142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.940980911254883 pbc="T T T" -Pr -0.10103433 -3.45235705 0.10103433 0.00180107 0.00052083 0.00099717 -Au -1.42164409 -1.42164314 -1.92967951 -0.00097137 -0.00158959 -0.00102149 -Au -0.30453691 -0.30453596 0.30453691 -0.00082969 0.00106876 0.00002431 -2 -Lattice="2.038933038711548 0.0 2.038933038711548 2.038933038711548 -0.0 -2.038933038711548 0.0 2.883486270904541 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.769116401672363 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00174868 -0.00358034 -0.00122453 -C 2.03893304 1.44174314 0.00000000 0.00174869 0.00358032 0.00122451 -2 -Lattice="2.5530173778533936 -0.0 2.5530173778533936 2.5530173778533936 0.0 -2.5530173778533936 0.0 3.6104700565338135 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.914902687072754 pbc="T T T" -Ce 2.55301666 1.80523503 0.00000000 -0.00056113 -0.00078044 0.00097220 -Au -0.00000072 0.00000000 0.00000000 0.00056115 0.00078044 -0.00097220 -3 -Lattice="-1.9039700031280518 0.0 -1.9039700031280518 1.9039700031280518 -1.9039700031280518 0.0 -6.646167755126953 -6.646167755126953 6.646167755126953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.443765640258789 pbc="T T T" -Au -2.85004592 -2.85004592 0.94607651 -0.00122259 -0.00089626 0.00085835 -He -6.52785349 -6.52785349 6.52785397 -0.00691883 -0.00731583 0.00743914 -He -3.91443610 -5.81840611 3.91443658 0.00814143 0.00821209 -0.00829749 -2 -Lattice="2.5188148021698 -0.0 2.5188148021698 2.5188148021698 0.0 -2.5188148021698 -0.0 3.5621626377105713 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.583795547485352 pbc="T T T" -Pm 2.51881409 1.78108132 0.00000000 0.00095967 -0.00000843 -0.00010691 -Au -0.00000071 0.00000000 0.00000000 -0.00095969 0.00000843 0.00010691 -3 -Lattice="2.7390129566192627 0.0 2.7390129566192627 2.7390129566192627 -0.0 -2.7390129566192627 -2.7390129566192627 6.980403423309326 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.970396995544434 pbc="T T T" -Sr 2.73901224 1.76799774 0.00000000 0.00477758 0.24489462 -0.00247371 -Sr -0.00000077 5.21240568 0.00000000 -0.00225439 -0.24426770 0.00376514 -Au -0.00000077 0.00000000 0.00000000 -0.00252320 -0.00062690 -0.00129143 -3 -Lattice="1.9473938941955566 -0.0 1.9473938941955566 1.9473938941955566 0.0 -1.9473938941955566 -1.9473938941955566 6.305739402770996 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.810956954956055 pbc="T T T" -Re 0.00000000 4.20382595 0.00000000 -0.00364327 0.00125686 0.00002996 -Au 1.94739389 6.22897959 0.00000000 0.00174130 0.00290930 -0.00217674 -Au 1.94739389 2.17867208 0.00000000 0.00190189 -0.00416622 0.00214677 -3 -Lattice="-2.0328402519226074 -0.0 -2.0328402519226074 2.0328402519226074 -2.0328402519226074 0.0 -3.5819661617279053 -3.5819661617279053 3.5819661617279053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.928592681884766 pbc="T T T" -V -5.51862478 -3.48578477 1.45294499 0.00504002 -0.02212125 0.01144718 -V -1.80654502 -3.83938599 1.80654621 -0.00448263 0.01954241 -0.01382304 -Au -1.87160170 -1.87160230 -0.16123749 -0.00055739 0.00257885 0.00237589 -3 -Lattice="-1.788251280784607 0.0 -1.788251280784607 0.0 -7.018355369567871 -0.0 -3.8543717861175537 3.5091776847839355 5.642622947692871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.952214241027832 pbc="T T T" -Au -2.47695756 -3.50917816 0.68870682 0.00320870 0.00110338 0.00257621 -He -5.57955408 -3.50917816 3.79130340 -0.00723657 -0.00326630 0.00456427 -He -3.22873282 -0.00000056 3.22873330 0.00402788 0.00216292 -0.00714048 -3 -Lattice="-2.799088478088379 0.0 -2.799088478088379 2.799088478088379 -2.799088478088379 0.0 -2.7243309020996094 -2.7243309020996094 2.7243309020996094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.065916061401367 pbc="T T T" -Sn -0.88319224 -3.68227959 0.88319224 -0.00096755 0.00044863 0.00137999 -Au -1.82745051 -1.82744932 -0.97163785 -0.01047594 -0.01290362 0.01179893 -Au -0.01369157 -0.01369038 0.01369157 0.01144350 0.01245499 -0.01317892 -3 -Lattice="2.505021333694458 0.0 2.505021333694458 2.505021333694458 0.0 -2.505021333694458 -2.505021333694458 6.154781818389893 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.190681457519531 pbc="T T T" -Y 2.50502062 1.73624909 0.00000000 0.00201547 0.01642498 0.00022772 -Y -0.00000071 4.41853237 0.00000000 -0.00006090 -0.01320649 -0.00038223 -Au -0.00000071 0.00000000 0.00000000 -0.00195457 -0.00321846 0.00015452 -3 -Lattice="2.114506959915161 -0.0 2.114506959915161 2.114506959915161 -0.0 -2.114506959915161 -2.114506959915161 5.304293632507324 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.937045097351074 pbc="T T T" -Zn 0.00000000 3.53619599 0.00000000 -0.00059809 -0.00022731 -0.00079967 -Au 2.11450696 5.18270302 0.00000000 0.00020610 -0.00037949 -0.00046179 -Au 2.11450696 1.88968909 0.00000000 0.00039200 0.00060679 0.00126146 -2 -Lattice="1.9205741882324219 0.0 1.9205741882324219 1.9205741882324219 -1.9205741882324219 0.0 3.7504637241363525 1.8298895359039307 -1.8298895359039307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.438934326171875 pbc="T T T" -Fe 0.00000000 0.00000000 0.00000000 0.00199196 -0.00020000 -0.00205582 -Au 3.79580617 -0.04534231 0.04534231 -0.00199194 0.00020000 0.00205581 -3 -Lattice="-2.271040916442871 0.0 -2.271040916442871 -0.0 -3.2117366790771484 0.0 -2.9442787170410156 1.6058683395385742 5.215319633483887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.65226173400879 pbc="T T T" -Hf -0.03908027 0.00000000 0.03908027 0.00211566 -0.00261158 -0.00100918 -Hf -2.68078637 0.00000000 2.68078637 -0.00251571 0.00103052 0.00151840 -Au -2.49545360 -1.60586834 0.22441286 0.00040005 0.00158105 -0.00050922 -3 -Lattice="-2.0142595767974854 0.0 -2.0142595767974854 0.0 -4.102082252502441 -0.0 -2.041152238845825 2.0510411262512207 4.0554118156433105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.240601539611816 pbc="T T T" -Ag -2.03218746 0.00000000 2.03218746 0.00035692 -0.00041804 0.00052665 -Au -2.02636075 -2.05104113 0.01210123 -0.00751001 -0.00116698 0.00775245 -Au -4.05227375 -2.05104113 2.03801417 0.00715309 0.00158503 -0.00827909 -2 -Lattice="2.1199793815612793 0.0 2.1199793815612793 2.1199793815612793 -2.1199793815612793 -0.0 4.1148481369018555 1.9948686361312866 -1.9948686361312866" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.32681131362915 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 -0.00065480 -0.00123099 0.00117316 -Au 4.17740345 -0.06255537 0.06255537 0.00065479 0.00123098 -0.00117317 -2 -Lattice="2.3742496967315674 -0.0 2.3742496967315674 2.3742496967315674 -0.0 -2.3742496967315674 0.0 3.3576958179473877 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.514010429382324 pbc="T T T" -Hf 2.37424898 1.67884791 0.00000000 -0.00046482 -0.00080046 0.00005601 -Au -0.00000067 0.00000000 0.00000000 0.00046484 0.00080046 -0.00005601 -3 -Lattice="-1.962369441986084 0.0 -1.962369441986084 1.962369441986084 -1.962369441986084 -0.0 -4.176053524017334 -4.176053524017334 4.176053524017334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.801467895507812 pbc="T T T" -W -6.14142752 -4.17905855 2.21668983 0.01479308 0.00247596 -0.00740694 -W -2.12690711 -4.08927679 2.12690806 -0.01498670 -0.00409875 0.00785839 -Au -2.04614043 -2.04614091 0.08377211 0.00019361 0.00162277 -0.00045146 -3 -Lattice="-2.5867807865142822 -0.0 -2.5867807865142822 2.5867807865142822 -2.5867807865142822 -0.0 -3.1153950691223145 -3.1153950691223145 3.1153950691223145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.974836349487305 pbc="T T T" -Eu 2.75435305 -2.41920733 -0.16757286 -0.00588355 -0.00497060 0.00553160 -Eu -1.38224196 -3.96902132 1.38224125 0.00624415 0.00322388 -0.00413521 -Au -1.90072536 -1.90072393 -0.68605626 -0.00036059 0.00174671 -0.00139636 -3 -Lattice="-2.613328456878662 0.0 -2.613328456878662 -0.0 -3.695849657058716 -0.0 -1.394995927810669 1.847924828529358 4.008324146270752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.683608055114746 pbc="T T T" -Ga -0.02771456 0.00000000 0.02771456 -0.04419707 0.00061439 0.04578218 -Ga -1.77339125 0.00000000 1.77339125 0.04336829 0.00101970 -0.04808502 -Au -2.20721722 -1.84792483 -0.40611127 0.00082882 -0.00163410 0.00230284 -2 -Lattice="1.9167834520339966 -0.0 1.9167834520339966 1.9167834520339966 0.0 -1.9167834520339966 -0.0 4.211985111236572 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.983866691589355 pbc="T T T" -Re 1.91678298 2.10599232 0.00000000 -0.00371040 -0.00044405 -0.00144158 -Au -0.00000054 -0.00000027 0.00000000 0.00371045 0.00044406 0.00144163 -3 -Lattice="-2.503857135772705 -0.0 -2.503857135772705 0.0 -3.5409882068634033 -0.0 -1.829403281211853 1.7704941034317017 4.333260536193848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.407669067382812 pbc="T T T" -Zr -2.05422187 0.00000000 2.05422187 -0.00084869 -0.00064634 0.00109447 -Au -2.26907134 -1.77049410 -0.23478584 0.03211758 -0.00184000 -0.03143036 -Au -0.00996929 0.00000000 0.00996929 -0.03126888 0.00248633 0.03033588 -3 -Lattice="1.9924739599227905 0.0 1.9924739599227905 1.9924739599227905 0.0 -1.9924739599227905 -1.9924739599227905 5.540746212005615 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.501096725463867 pbc="T T T" -Au 1.99247348 5.44942284 0.00000000 -0.00006471 -0.00899416 -0.00077507 -Au 1.99247348 1.93823671 0.00000000 -0.00027766 0.00968441 0.00203015 -F -0.00000056 3.69382977 0.00000000 0.00034240 -0.00069019 -0.00125509 -3 -Lattice="-2.271918773651123 -0.0 -2.271918773651123 2.271918773651123 -2.271918773651123 -0.0 -3.9480459690093994 -3.9480459690093994 3.9480459690093994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.01800537109375 pbc="T T T" -Hf -0.02521844 -0.02521844 0.02521844 -0.02958218 -0.02993493 0.02803671 -Hf -1.84950602 -4.12142467 1.84950602 0.03053433 0.02766306 -0.02718634 -Au -2.07332158 -2.07332158 -0.19859719 -0.00095218 0.00227188 -0.00085036 -2 -Lattice="2.5841052532196045 -0.0 2.5841052532196045 2.5841052532196045 0.0 -2.5841052532196045 0.0 3.6544768810272217 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.425211429595947 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00058259 0.00248623 -0.00003747 -I 2.58410525 1.82723844 0.00000000 0.00058261 -0.00248623 0.00003748 -3 -Lattice="-2.020035982131958 -0.0 -2.020035982131958 2.020035982131958 -2.020035982131958 0.0 -4.086765289306641 -4.086765289306641 4.086765289306641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.516021728515625 pbc="T T T" -Ag -4.07838631 -4.07838631 4.07838631 -0.00204461 -0.00200178 0.00274242 -Ag -2.05954409 -4.07957983 2.05954409 0.00244042 0.00270479 -0.00214231 -Au -2.03560042 -2.03560042 0.01556452 -0.00039580 -0.00070301 -0.00060011 -2 -Lattice="1.9163850545883179 0.0 1.9163850545883179 1.9163850545883179 -1.9163850545883179 -0.0 3.8631248474121094 1.9467397928237915 -1.9467397928237915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.52879524230957 pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 -0.00022673 -0.00180487 -0.00236738 -Au 3.84794760 0.01517736 -0.01517736 0.00022675 0.00180488 0.00236736 -3 -Lattice="-1.9806920289993286 -0.0 -1.9806920289993286 1.9806920289993286 -1.9806920289993286 -0.0 -4.013360500335693 -4.013360500335693 4.013360500335693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.263408660888672 pbc="T T T" -Os -2.01534295 -3.99603438 2.01534295 -0.00153046 0.00053392 -0.00187673 -Au -2.02590656 -2.02590585 0.04521448 0.00267814 0.00088818 0.00540489 -Au -3.98547125 -5.96616268 2.00477934 -0.00114766 -0.00142214 -0.00352810 -3 -Lattice="-2.9369428157806396 0.0 -2.9369428157806396 2.9369428157806396 -2.9369428157806396 0.0 -3.8337860107421875 -3.8337860107421875 3.8337860107421875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.498554229736328 pbc="T T T" -Ca -3.26353168 -0.32658964 -2.61035204 -0.02643375 -0.02692296 0.02716203 -Ca -1.25028503 -4.18722868 1.25028706 0.02670278 0.02605680 -0.02818500 -Au -2.25690842 -2.25690913 -0.68003243 -0.00026903 0.00086616 0.00102297 -3 -Lattice="-1.9861741065979004 0.0 -1.9861741065979004 1.9861741065979004 -1.9861741065979004 0.0 -4.018160343170166 -4.018160343170166 4.018160343170166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.743093490600586 pbc="T T T" -Ir -2.01671529 -4.00288820 2.01671529 -0.00086452 0.00131268 -0.00126675 -Au -2.01929569 -2.01929498 0.03312169 0.00889166 0.00764669 -0.00770433 -Au -2.01413465 -5.98648214 4.00030851 -0.00802715 -0.00895938 0.00897112 -3 -Lattice="2.651975631713867 0.0 2.651975631713867 2.651975631713867 0.0 -2.651975631713867 -2.651975631713867 5.701101779937744 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.104578971862793 pbc="T T T" -K 0.00000000 3.80073476 0.00000000 0.00121878 -0.00030325 0.00081768 -Au 0.00000000 0.74688733 0.00000000 -0.00209812 -0.00386091 -0.00319660 -Au 2.65197563 1.15348041 0.00000000 0.00087934 0.00416413 0.00237892 -3 -Lattice="2.558875799179077 0.0 2.558875799179077 2.558875799179077 0.0 -2.558875799179077 -2.558875799179077 5.617224216461182 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.681493759155273 pbc="T T T" -Er 2.55887508 1.59508777 0.00000000 0.00117165 -0.00079566 0.00076985 -Er -0.00000072 4.02213955 0.00000000 -0.00096312 0.00019135 0.00013602 -Au -0.00000072 5.61722565 2.55887604 -0.00020855 0.00060431 -0.00090586 -2 -Lattice="1.9540722370147705 0.0 1.9540722370147705 1.9540722370147705 0.0 -1.9540722370147705 -0.0 4.90934419631958 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.939241886138916 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00081274 -0.00112729 0.00161681 -Se 1.95407224 2.45467210 0.00000000 -0.00081274 0.00112729 -0.00161681 -3 -Lattice="-2.3316233158111572 1.8599999407342693e-07 -2.3316235542297363 -7.500000265281415e-08 -3.859466314315796 -3.1900000863060995e-07 -1.9873768091201782 1.929732322692871 4.319001197814941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.709367752075195 pbc="T T T" -Cd -0.01895150 -0.00000000 0.01895153 -0.01355292 -0.00047828 0.01419231 -Cd -2.08317447 -0.00000048 2.08317494 0.01089569 0.00094991 -0.01327369 -Au -2.21687460 -1.92973328 -0.11474863 0.00265723 -0.00047164 -0.00091862 -3 -Lattice="-2.502596378326416 0.0 -2.502596378326416 0.0 -3.5392167568206787 0.0 -3.1060290336608887 1.7696083784103394 5.608625411987305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.195405960083008 pbc="T T T" -Y -0.21665283 0.00000000 0.21665297 -0.00781927 -0.00216501 0.01149032 -Y -2.68823195 0.00000000 2.68823218 0.00862365 -0.00106002 -0.01162908 -Au -2.70374060 -1.76960838 0.20114441 -0.00080437 0.00322503 0.00013876 -3 -Lattice="-2.5905709266662598 0.0 -2.5905709266662598 -0.0 -3.663628578186035 -0.0 -1.9000580310821533 1.8318142890930176 4.490629196166992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.629693984985352 pbc="T T T" -Ho -2.13022947 0.00000000 2.13022947 0.00322073 -0.00187519 0.00076520 -Au -2.35144186 -1.83181429 -0.23912898 -0.00150095 0.00008924 0.00178307 -Au -4.49958801 -1.83181429 1.90901709 -0.00171977 0.00178596 -0.00254825 -3 -Lattice="-2.1892964839935303 0.0 -2.1892964839935303 2.1892964839935303 -2.1892964839935303 -0.0 -3.62715744972229 -3.62715744972229 3.62715744972229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.48074722290039 pbc="T T T" -Ge -1.68833852 -3.87763453 1.68833852 -0.00012106 -0.00048859 0.00191200 -Au -1.97578800 -1.97578740 -0.21350859 -0.01030286 -0.00800932 0.00789392 -Au -3.59018564 -3.59018493 3.59018564 0.01042391 0.00849792 -0.00980590 -2 -Lattice="2.6512484550476074 -8.330000014211691e-07 2.6512489318847656 2.6512489318847656 -2.6512484550476074 -8.330000014211691e-07 3.53499698638916 0.8837490081787109 -0.8837477564811707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.426203727722168 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 0.00169442 -0.00077434 0.00238877 -Au 4.41874695 -0.88375014 0.88375014 -0.00169442 0.00077433 -0.00238877 -3 -Lattice="-2.5157721042633057 0.0 -2.5157721042633057 0.0 -3.557781219482422 -0.0 -2.9422411918640137 1.778890609741211 5.458013534545898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.959884643554688 pbc="T T T" -Yb -0.22688347 0.00000000 0.22688347 -0.00790691 0.00135329 0.00659033 -Yb -2.57320166 0.00000000 2.57320166 0.00632583 -0.00093918 -0.01039455 -Au -2.65792871 -1.77889061 0.14215650 0.00158108 -0.00041413 0.00380421 -2 -Lattice="2.5054235458374023 0.0 2.5054235458374023 2.5054235458374023 -0.0 -2.5054235458374023 -0.0 3.543229818344116 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.720808982849121 pbc="T T T" -Gd 2.50542283 1.77161491 0.00000000 -0.00066734 0.00047238 -0.00041051 -Au -0.00000071 0.00000000 0.00000000 0.00066736 -0.00047238 0.00041049 -2 -Lattice="1.8458539247512817 -0.0 1.8458539247512817 1.8458539247512817 -0.0 -1.8458539247512817 -0.0 8.489144325256348 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.156680107116699 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -He 1.84585392 4.24457216 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.6093287467956543 0.0 -2.6093287467956543 2.6093287467956543 -2.6093287467956543 0.0 -1.940703272819519 -1.940703272819519 1.940703272819519" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.545209884643555 pbc="T T T" -Au -1.51667738 -1.51667738 -1.09265053 0.01346196 -0.00158767 -0.00120036 -F -2.83459592 -0.22526719 -2.38406086 -0.05808039 -0.05140680 0.04182185 -F -0.19875892 -2.80808759 0.19875965 0.04461846 0.05299441 -0.04062145 -3 -Lattice="-1.9541995525360107 -0.0 -1.9541995525360107 -0.0 -3.955550193786621 0.0 -1.9007351398468018 1.9777750968933105 3.8549346923828125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.035316467285156 pbc="T T T" -Li -0.03908646 0.00000000 0.03908646 0.00757239 0.00012006 -0.00822323 -Li -1.87946963 0.00000000 1.87946963 -0.00761469 0.00151868 0.00937118 -Au -1.93637776 -1.97777510 -0.01782174 0.00004230 -0.00163875 -0.00114796 -3 -Lattice="-1.9864447116851807 -0.0 -1.9864447116851807 1.9864447116851807 -1.9864447116851807 0.0 -3.7824859619140625 -3.7824859619140625 3.7824859619140625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.644613265991211 pbc="T T T" -Ni -1.85950875 -3.84595299 1.85950875 -0.00176756 -0.00094457 0.00016507 -Au -1.99319077 -1.99319029 0.00674606 -0.01843297 -0.01988861 0.02024212 -Au -3.71227145 -3.71227074 3.71227145 0.02020053 0.02083316 -0.02040723 -3 -Lattice="-1.9620509147644043 0.0 -1.9620509147644043 1.9620509147644043 -1.9620509147644043 0.0 -3.8742849826812744 -3.8742849826812744 3.8742849826812744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.939933776855469 pbc="T T T" -Mn -1.92883873 -3.89088917 1.92883897 -0.00039293 0.00008624 -0.00133173 -Au -2.01740122 -2.01740074 0.05535071 0.00568438 0.00317343 -0.00252664 -Au -3.80232716 -3.80232644 3.80232739 -0.00529146 -0.00325972 0.00385842 -3 -Lattice="2.107469320297241 -0.0 2.107469320297241 2.107469320297241 -0.0 -2.107469320297241 -2.107469320297241 5.593210220336914 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.966686248779297 pbc="T T T" -Ti 0.00000000 3.72880745 0.00000000 0.00099404 0.00057284 -0.00197215 -Au 2.10746932 5.51390123 0.00000000 -0.00091706 0.00146645 0.00112618 -Au 2.10746932 1.94371367 0.00000000 -0.00007698 -0.00203931 0.00084599 -2 -Lattice="1.961757779121399 -0.0 1.961757779121399 1.961757779121399 -1.961757779121399 0.0 3.9466826915740967 1.9849249124526978 -1.9849249124526978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.432589530944824 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 0.00009653 -0.00016256 -0.00427638 -Au 3.93509912 0.01158358 -0.01158358 -0.00009646 0.00016252 0.00427636 -3 -Lattice="-2.6224021911621094 -0.0 -2.6224021911621094 0.0 -3.7086336612701416 -0.0 -1.7421644926071167 1.8543168306350708 4.364566802978516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.063088417053223 pbc="T T T" -Tl -2.32898903 -1.85431683 -0.29341239 -0.00209449 -0.00004382 0.00111996 -Au -4.34149551 -1.85431683 1.71909404 -0.00131201 -0.00015026 0.00044988 -Au -2.05864692 0.00000000 2.05864787 0.00340650 0.00019408 -0.00156983 -3 -Lattice="-2.490443706512451 -0.0 -2.490443706512451 2.490443706512451 -2.490443706512451 -0.0 -3.264690399169922 -3.264690399169922 3.264690399169922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.30089569091797 pbc="T T T" -Hf -1.34631181 -3.83675480 1.34631181 0.00064086 0.00106739 0.00276552 -Au -1.95761049 -1.95760977 -0.53283334 0.01039132 0.00786369 -0.00891273 -Au -3.22545695 -3.22545624 3.22545695 -0.01103214 -0.00893107 0.00614723 -2 -Lattice="2.7736802101135254 0.0 2.7736802101135254 2.7736802101135254 -0.0 -2.7736802101135254 0.0 3.922588586807251 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3340349197387695 pbc="T T T" -Ba 2.77367949 1.96129429 0.00000000 -0.00096075 -0.00059436 0.00011455 -Au -0.00000078 0.00000000 0.00000000 0.00096075 0.00059436 -0.00011454 -3 -Lattice="-2.2687623500823975 -0.0 -2.2687623500823975 2.2687623500823975 -2.2687623500823975 -0.0 -2.1983609199523926 -2.1983609199523926 2.1983609199523926" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.128745079040527 pbc="T T T" -Au -1.48904121 -1.48904121 -0.77972043 0.00269223 -0.00235267 -0.00141789 -N -0.19393472 -2.46269703 -2.07482696 -0.00147336 0.00969189 -0.00208416 -N -0.51538539 -2.78414750 0.51538599 -0.00121881 -0.00733921 0.00350201 -3 -Lattice="-3.295316219329834 -0.0 -3.295316219329834 3.295316219329834 -3.295316219329834 -0.0 -1.8875315189361572 -1.8875315189361572 1.8875315189361572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.086495399475098 pbc="T T T" -Yb -0.15991695 -3.45523214 0.15991695 0.00202934 0.00032978 -0.00058485 -Au -1.41302860 -1.41302776 -1.88228750 -0.00003185 -0.00013573 0.00165713 -Au -0.31458992 -0.31458899 0.31458992 -0.00199748 -0.00019404 -0.00107229 -2 -Lattice="2.456510066986084 0.0 2.456510066986084 2.456510066986084 0.0 -2.456510066986084 -0.0 3.4740312099456787 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.721019268035889 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00050316 0.00243721 0.00018225 -Br 2.45651007 1.73701560 0.00000000 -0.00050317 -0.00243719 -0.00018226 -3 -Lattice="-2.03511118888855 -0.0 -2.03511118888855 -0.0 -2.878081798553467 0.0 -2.4825663566589355 1.4390408992767334 4.5176777839660645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.659282684326172 pbc="T T T" -Au -2.34588885 -1.43904090 0.31077829 0.00736302 -0.00819331 -0.00500169 -Au -4.35605145 -1.43904090 2.32094073 -0.00827992 0.00263007 0.00386170 -C -2.33341455 0.00000000 2.33341503 0.00091692 0.00556323 0.00114010 -3 -Lattice="-1.9493855237960815 -0.0 -1.9493855237960815 1.9493855237960815 -1.9493855237960815 -0.0 -3.9352781772613525 -3.9352781772613525 3.9352781772613525" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.703664779663086 pbc="T T T" -Ir -5.83563995 -3.88625479 1.93686986 -0.00696161 -0.00346101 0.00500593 -Ir -2.02274561 -3.97213173 2.02274656 0.00748264 0.00543521 -0.00778832 -Au -1.96155369 -1.96155417 0.01216918 -0.00052102 -0.00197422 0.00278243 -3 -Lattice="-2.5359954833984375 -0.0 -2.5359954833984375 2.5359954833984375 -2.5359954833984375 -0.0 -3.244601011276245 -3.244601011276245 3.244601011276245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.9478759765625 pbc="T T T" -Sm 0.17152835 0.17152835 -0.17152835 0.00210545 -0.00175326 0.00343858 -Sm -1.48926473 -4.02526045 1.48926473 -0.00168616 -0.00145797 -0.00042857 -Au -1.92686594 -1.92686594 -0.60912949 -0.00041925 0.00321122 -0.00301001 -3 -Lattice="-1.992465853691101 0.0 -1.992465853691101 -0.0 -2.817782402038574 -0.0 -2.9217772483825684 1.408891201019287 4.914243221282959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.502602577209473 pbc="T T T" -Au -2.36675286 -1.40889120 0.37428758 -0.00723910 -0.00270475 0.00541106 -Au -4.84972525 -1.40889120 2.85725999 0.00897944 -0.00125734 -0.00658000 -F -2.61200619 0.00000000 2.61200666 -0.00174040 0.00396208 0.00116892 -2 -Lattice="2.972872018814087 -9.340000133306603e-07 2.972872495651245 2.972872495651245 -2.972872018814087 -9.340000133306603e-07 3.9639317989349365 0.9910601377487183 -0.9910587668418884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.747859954833984 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 -0.00040625 0.00339936 0.00231764 -Au 4.95483828 -0.99090642 0.99090642 0.00040625 -0.00339936 -0.00231765 -3 -Lattice="-1.9332778453826904 0.0 -1.9332778453826904 1.9332778453826904 -1.9332778453826904 0.0 -6.2560038566589355 -6.2560038566589355 6.2560038566589355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.172408580780029 pbc="T T T" -Au -2.44901228 -2.44901228 0.51573497 -0.01399434 -0.01475632 0.01299314 -Au -0.28074640 -0.28074640 0.28074694 0.01176837 0.01293260 -0.01093121 -He -3.52624226 -5.45951986 3.52624273 0.00222597 0.00182375 -0.00206193 -3 -Lattice="-1.9939792156219482 0.0 -1.9939792156219482 -0.0 -2.8199124336242676 0.0 -5.949436187744141 1.4099562168121338 7.943415641784668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.253045558929443 pbc="T T T" -Ar -4.63095045 0.00000000 4.63095045 0.00230844 0.00068838 -0.00137887 -Au -2.88815522 -1.40995622 0.89417589 -0.01543872 -0.00043182 0.01174371 -Au -0.42430979 0.00000000 0.42430979 0.01313032 -0.00025657 -0.01036483 -2 -Lattice="1.9028247594833374 -0.0 1.9028247594833374 1.9028247594833374 -1.9028247594833374 -0.0 5.601524353027344 3.6986992359161377 -3.6986992359161377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.481049060821533 pbc="T T T" -Au 4.70358706 0.89793694 -0.89793694 0.00170195 0.00200667 -0.00311779 -He -0.00000005 -0.00000032 0.00000032 -0.00170195 -0.00200667 0.00311779 -3 -Lattice="2.5100526809692383 0.0 2.5100526809692383 2.5100526809692383 0.0 -2.5100526809692383 -2.5100526809692383 4.138243198394775 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.56241226196289 pbc="T T T" -Ge 0.00000000 2.75882816 0.00000000 0.00032426 -0.00108431 0.00081315 -Au 0.00000000 0.00462809 0.00000000 -0.00134398 0.00209359 -0.00048393 -Au 2.51005268 1.37478507 0.00000000 0.00101972 -0.00100928 -0.00032922 -2 -Lattice="1.9413447380065918 0.0 1.9413447380065918 1.9413447380065918 0.0 -1.9413447380065918 -0.0 3.5635366439819336 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.743253707885742 pbc="T T T" -Co 1.94134414 1.78176808 0.00000000 -0.00023509 0.00168541 -0.00029762 -Au -0.00000055 -0.00000026 0.00000000 0.00023510 -0.00168541 0.00029761 -3 -Lattice="-2.2144603729248047 -0.0 -2.2144603729248047 0.0 -3.1317217350006104 -0.0 -2.701768636703491 1.5658608675003052 4.916229248046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.230070114135742 pbc="T T T" -P -4.02434587 -1.56586087 1.80988622 0.00448430 -0.00795880 -0.01009157 -P -3.43121433 0.00000000 3.43121505 -0.00501997 0.00746279 0.01193820 -Au -2.37689567 -1.56586087 0.16243599 0.00053567 0.00049606 -0.00184660 -3 -Lattice="-2.5569980144500732 -0.0 -2.5569980144500732 -0.0 -3.6159756183624268 0.0 -2.7060508728027344 1.8079878091812134 5.263049125671387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.685001373291016 pbc="T T T" -Er -0.19765040 0.00000000 0.19765061 -0.00457025 -0.00131478 0.00807592 -Er -2.45871592 0.00000000 2.45871615 0.00711522 0.00173809 -0.01018236 -Au -2.60668230 -1.80798781 0.04968438 -0.00254495 -0.00042331 0.00210645 -2 -Lattice="2.485311269760132 -0.0 2.485311269760132 2.485311269760132 0.0 -2.485311269760132 -0.0 3.514719009399414 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9867095947265625 pbc="T T T" -Tm 2.48531055 1.75735950 0.00000000 -0.00064102 -0.00055514 0.00030132 -Au -0.00000070 0.00000000 0.00000000 0.00064100 0.00055514 -0.00030133 -3 -Lattice="-3.34452223777771 -0.0 -3.34452223777771 3.34452223777771 -3.34452223777771 -0.0 -1.810738444328308 -1.810738444328308 1.810738444328308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.531355857849121 pbc="T T T" -Eu -0.09231892 -3.43684030 0.09231892 0.00159219 0.00095855 0.00105860 -Au -1.41663349 -1.41663253 -1.92788875 0.00077400 -0.00315175 -0.00171080 -Au -0.30178815 -0.30178720 0.30178815 -0.00236619 0.00219319 0.00065220 -3 -Lattice="-2.0540807247161865 0.0 -2.0540807247161865 -0.0 -2.904909133911133 0.0 -2.387883424758911 1.4524545669555664 4.441964149475098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.67588996887207 pbc="T T T" -Au -2.27836871 -1.45245457 0.22428857 -0.00277695 -0.00448947 0.00433207 -Au -4.32894421 -1.45245457 2.27486396 0.00218281 -0.00034778 -0.00814661 -O -2.27661610 0.00000000 2.27661681 0.00059409 0.00483726 0.00381442 -3 -Lattice="-2.2623465061187744 -0.0 -2.2623465061187744 2.2623465061187744 -2.2623465061187744 -0.0 -3.9109630584716797 -3.9109630584716797 3.9109630584716797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.003713607788086 pbc="T T T" -Mg -2.37563872 -0.11329292 -2.14905286 0.00815619 0.00906509 -0.01214713 -Mg -1.73989904 -4.00224590 1.73990035 -0.00616105 -0.00682018 0.00363134 -Au -2.05776882 -2.05776954 -0.20457622 -0.00199514 -0.00224491 0.00851577 -3 -Lattice="-2.412578582763672 -0.0 -2.412578582763672 -0.0 -3.4118847846984863 -0.0 -1.7777153253555298 1.7059423923492432 4.190293788909912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.269514083862305 pbc="T T T" -Ti -1.98933649 0.00000000 1.98933649 -0.00106892 0.00195042 0.00001653 -Au -2.20965624 -1.70594239 -0.20292225 0.00740615 -0.00235677 -0.00427990 -Au -4.18159533 -1.70594239 1.76901674 -0.00633725 0.00040635 0.00426337 -2 -Lattice="2.026901960372925 -0.0 2.026901960372925 2.026901960372925 -2.026901960372925 0.0 4.026011943817139 1.9991097450256348 -1.9991097450256348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.352962493896484 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00014393 0.00171400 -0.00020940 -Au 4.03990793 -0.01389609 0.01389609 -0.00014393 -0.00171400 0.00020941 -3 -Lattice="-1.8914246559143066 -0.0 -1.8914246559143066 -0.0 -2.6748931407928467 0.0 -2.827190399169922 1.3374465703964233 4.7186150550842285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.963863372802734 pbc="T T T" -Mn -4.52821732 -1.33744657 2.63679361 0.00552665 0.00069095 -0.00450376 -Mn -2.70566583 0.00000000 2.70566654 -0.00491475 -0.00079394 0.00535570 -Au -2.20334625 -1.33744657 0.31192249 -0.00061192 0.00010297 -0.00085191 -3 -Lattice="-1.862298846244812 0.0 -1.862298846244812 1.862298846244812 -1.862298846244812 0.0 -3.6894028186798096 -3.6894028186798096 3.6894028186798096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.66627311706543 pbc="T T T" -Mn -3.57415605 -3.57415605 3.57415605 0.00789793 0.00062444 -0.00123331 -Mn -1.95408309 -3.81638193 1.95408309 -0.00487594 -0.00021844 -0.00273824 -Au -1.85056746 -1.85056746 -0.01173136 -0.00302197 -0.00040606 0.00397152 -3 -Lattice="2.053586483001709 -0.0 2.053586483001709 2.053586483001709 -0.0 -2.053586483001709 -2.053586483001709 4.833202362060547 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.681241035461426 pbc="T T T" -Au 2.05358601 4.67218685 0.00000000 0.00074753 -0.00508511 -0.00691756 -Au 2.05358601 1.77208173 0.00000000 -0.00314623 0.00237441 0.00454168 -O -0.00000058 3.22213435 0.00000000 0.00239871 0.00271052 0.00237588 -3 -Lattice="1.9759562015533447 0.0 1.9759562015533447 1.9759562015533447 0.0 -1.9759562015533447 -1.9759562015533447 5.974644184112549 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.718042373657227 pbc="T T T" -V 0.00000000 3.98309612 0.00000000 -0.00233512 -0.00194767 -0.00123686 -Au 1.97595620 5.85147572 0.00000000 0.00222988 0.00110615 -0.00035233 -Au 1.97595620 2.11471653 0.00000000 0.00010522 0.00084142 0.00158918 -2 -Lattice="1.935280203819275 0.0 1.935280203819275 1.935280203819275 -0.0 -1.935280203819275 -0.0 4.272061347961426 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.154047012329102 pbc="T T T" -W 1.93527961 2.13603115 0.00000000 -0.00010836 -0.00027592 -0.00076263 -Au -0.00000055 0.00000054 0.00000000 0.00010841 0.00027592 0.00076261 -3 -Lattice="-2.4777400493621826 0.0 -2.4777400493621826 0.0 -3.504053831100464 -0.0 -1.8335986137390137 1.752026915550232 4.311338901519775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.183509826660156 pbc="T T T" -Sc -2.04831314 0.00000000 2.04831314 -0.00045832 -0.00204064 0.00195727 -Au -2.28216076 -1.75202692 -0.19557942 0.00388405 0.00107117 -0.00730702 -Au -4.29220533 -1.75202692 1.81446540 -0.00342571 0.00096948 0.00534973 -3 -Lattice="-2.3391036987304688 0.0 -2.3391036987304688 -0.0 -3.284419298171997 0.0 -3.14259672164917 1.6422096490859985 5.481700420379639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.908974647521973 pbc="T T T" -In -0.14490426 -0.00000006 0.14490426 0.00001738 0.00007435 0.00187475 -In -2.72986150 -0.00000006 2.72986150 -0.00071773 0.00021244 -0.00254929 -Au -2.60693479 -1.64220965 0.26783097 0.00070033 -0.00028679 0.00067454 -2 -Lattice="1.9799671173095703 -0.0 1.9799671173095703 1.9799671173095703 0.0 -1.9799671173095703 0.0 4.573229789733887 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.417322158813477 pbc="T T T" -As 1.97996652 2.28661513 0.00000000 -0.00028652 -0.00137389 0.00059988 -Au -0.00000056 0.00000029 0.00000000 0.00028651 0.00137389 -0.00059988 -2 -Lattice="1.9509360790252686 0.0 1.9509360790252686 1.9509360790252686 -1.9509360790252686 -0.0 3.731580972671509 1.7806448936462402 -1.7806448936462402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.69754695892334 pbc="T T T" -Ni 1.95093548 -1.95093548 0.00000000 -0.00070075 -0.00055063 -0.00029876 -Au 3.81672597 -0.08514504 0.08514559 0.00070074 0.00055068 0.00029876 -3 -Lattice="-2.38523530960083 -0.0 -2.38523530960083 2.38523530960083 -2.38523530960083 -0.0 -3.861257791519165 -3.861257791519165 3.861257791519165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.399373054504395 pbc="T T T" -Sc -0.12340773 -2.50864244 -2.26182699 0.02145174 0.02852433 -0.02207587 -Sc -1.65568686 -4.04092169 1.65568745 -0.02039816 -0.02529576 0.02539999 -Au -2.08216500 -2.08216429 -0.30306974 -0.00105358 -0.00322858 -0.00332412 -2 -Lattice="2.4305169582366943 0.0 2.4305169582366943 2.4305169582366943 -0.0 -2.4305169582366943 -0.0 3.568434476852417 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.079350471496582 pbc="T T T" -Sn 2.43051624 1.78421760 0.00000000 0.00032747 -0.00101260 0.00036337 -Au -0.00000069 0.00000035 0.00000000 -0.00032746 0.00101260 -0.00036339 -2 -Lattice="2.9288575649261475 -9.19999990856013e-07 2.9288580417633057 2.9288580417633057 -2.9288575649261475 -9.19999990856013e-07 3.9050509929656982 0.976193904876709 -0.9761925339698792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.846674919128418 pbc="T T T" -Ho 0.00000000 0.00000000 0.00000000 0.00136641 -0.00140165 -0.00075561 -Au 4.88138294 -0.97633225 0.97633225 -0.00136640 0.00140165 0.00075561 -2 -Lattice="2.96087646484375 -9.309999882134434e-07 2.960876941680908 2.960876941680908 -2.96087646484375 -9.309999882134434e-07 3.9479432106018066 0.9870671629905701 -0.9870657920837402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.612991333007812 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 0.00163535 -0.00012176 0.00190003 -Au 4.93484831 -0.98690510 0.98690510 -0.00163535 0.00012176 -0.00190003 -3 -Lattice="1.939340591430664 -0.0 1.939340591430664 1.939340591430664 -0.0 -1.939340591430664 -1.939340591430664 5.849061012268066 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.79555892944336 pbc="T T T" -Rh 1.93934000 2.05581164 0.00000000 -0.00130094 -0.00046307 0.00015767 -Rh -0.00000055 3.79325628 0.00000000 0.00166179 0.00073564 0.00087186 -Au 3.87868071 0.00000331 0.00000000 -0.00036088 -0.00027258 -0.00102953 -3 -Lattice="-1.861204981803894 -0.0 -1.861204981803894 0.0 -2.632141351699829 -0.0 -6.316613674163818 1.3160706758499146 8.177818298339844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.0751380920410156 pbc="T T T" -Au -3.34634089 -1.31607068 1.48513651 -0.00040093 0.00023333 0.00025113 -Ne -4.99305916 0.00000000 4.99306011 0.00645868 -0.00002434 -0.00677803 -Ne -8.01623631 -1.31607068 6.15503168 -0.00605775 -0.00020899 0.00652691 -2 -Lattice="2.0164618492126465 0.0 2.0164618492126465 2.0164618492126465 -2.0164618492126465 -0.0 3.0511138439178467 1.0346519947052002 -1.0346519947052002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.2907819747924805 pbc="T T T" -H 0.00000000 0.00000000 0.00000000 -0.00082497 -0.00341902 -0.00182108 -Au 3.54201889 -0.49090496 0.49090496 0.00082497 0.00341902 0.00182108 -2 -Lattice="2.2883100509643555 -7.190000133050489e-07 2.2883105278015137 2.2883105278015137 -2.2883100509643555 -7.190000133050489e-07 3.0510802268981934 0.7627705931663513 -0.7627694606781006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.436643600463867 pbc="T T T" -Au 3.81384993 -0.76276952 0.76276952 0.00200596 0.00339164 -0.00051951 -C -0.00000065 0.00000065 -0.00000065 -0.00200593 -0.00339163 0.00051949 -2 -Lattice="2.333827495574951 -7.329999789362773e-07 2.3338277339935303 2.3338277339935303 -2.333827495574951 -7.329999789362773e-07 3.111769676208496 0.7779426574707031 -0.7779415249824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.180121421813965 pbc="T T T" -Au 3.88971162 -0.77794206 0.77794206 0.00206386 0.00022485 -0.00118645 -O -0.00000066 0.00000066 -0.00000066 -0.00206384 -0.00022485 0.00118646 -3 -Lattice="1.9485619068145752 -0.0 1.9485619068145752 1.9485619068145752 -0.0 -1.9485619068145752 -1.9485619068145752 5.813119888305664 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.355340957641602 pbc="T T T" -Fe 0.00000000 3.87541413 0.00000000 0.00113036 -0.00037410 -0.00257229 -Au 1.94856191 5.67321444 0.00000000 0.00073452 0.02386260 0.00064742 -Au 1.94856191 2.07761383 0.00000000 -0.00186489 -0.02348852 0.00192486 -2 -Lattice="1.976603388786316 -0.0 1.976603388786316 1.976603388786316 0.0 -1.976603388786316 -0.0 3.477943181991577 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.864089965820312 pbc="T T T" -Ni 1.97660291 1.73897195 0.00000000 -0.00108771 0.00029507 -0.00109199 -Au -0.00000056 0.00000028 0.00000000 0.00108772 -0.00029508 0.00109199 -3 -Lattice="-2.5981643199920654 0.0 -2.5981643199920654 -0.0 -3.6741878986358643 0.0 -1.9075186252593994 1.8370939493179321 4.505682945251465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.958856582641602 pbc="T T T" -Tb -2.13773417 0.00000000 2.13773417 -0.00133392 0.00036566 0.00200878 -Au -2.35662794 -1.83709395 -0.24153650 0.00696419 -0.00051160 -0.00912643 -Au -4.51700497 -1.83709395 1.91884065 -0.00563028 0.00014595 0.00711766 -3 -Lattice="-2.0010409355163574 -0.0 -2.0010409355163574 2.0010409355163574 -2.0010409355163574 0.0 -4.060580253601074 -4.060580253601074 4.060580253601074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.696651458740234 pbc="T T T" -Mo -2.04003930 -4.04107952 2.04003930 -0.00251628 0.00099732 -0.00129279 -Au -2.05040836 -2.05040765 0.04936746 0.00416620 0.00252850 -0.00282265 -Au -6.03175211 -4.03071070 2.02967048 -0.00164993 -0.00352582 0.00411545 -3 -Lattice="-2.47741961479187 0.0 -2.47741961479187 -0.0 -3.5197701454162598 0.0 -1.5877621173858643 1.7598850727081299 4.065181732177734" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.249238014221191 pbc="T T T" -Si -1.88431466 -0.00000133 1.88431466 -0.00119826 0.00050936 0.00270422 -Au -2.17214537 -1.75988638 -0.30527419 0.00930991 -0.00323647 -0.00993668 -Au -4.07390356 -1.75988638 1.59648407 -0.00811159 0.00272714 0.00723246 -2 -Lattice="2.003885507583618 0.0 2.003885507583618 2.003885507583618 -2.003885507583618 -0.0 3.5651743412017822 1.561288833618164 -1.561288833618164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.376758098602295 pbc="T T T" -Au 3.78647161 -0.22129835 0.22129835 0.00029519 0.00301112 0.00175921 -F -0.00000114 -0.00000001 0.00000001 -0.00029518 -0.00301109 -0.00175920 -2 -Lattice="2.5149965286254883 -0.0 2.5149965286254883 2.5149965286254883 -0.0 -2.5149965286254883 -0.0 3.5567376613616943 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.233381271362305 pbc="T T T" -Sm 2.51499581 1.77836883 0.00000000 0.00037136 -0.00123752 0.00075148 -Au -0.00000071 0.00000000 0.00000000 -0.00037136 0.00123751 -0.00075149 -3 -Lattice="2.154526472091675 -0.0 2.154526472091675 2.154526472091675 0.0 -2.154526472091675 -2.154526472091675 5.728268623352051 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.37451171875 pbc="T T T" -Cd 0.00000000 3.81884623 0.00000000 -0.00204496 -0.00202928 -0.00079584 -Au 0.00000000 0.00364225 0.00000000 0.00146463 -0.00021177 0.00201517 -Au 2.15452647 1.90578163 0.00000000 0.00058031 0.00224106 -0.00121933 -3 -Lattice="-2.4167110919952393 0.0 -2.4167110919952393 0.0 -3.41774582862854 -0.0 -1.908311128616333 1.70887291431427 4.325022220611572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.93957805633545 pbc="T T T" -Mg -2.07777715 0.00000000 2.07777715 -0.00215900 -0.00147166 0.00066571 -Au -2.27897716 -1.70887291 -0.13773394 0.00002374 0.00145477 0.00036721 -Au -4.29328823 -1.70887291 1.87657702 0.00213526 0.00001689 -0.00103291 -3 -Lattice="-3.3348546028137207 -0.0 -3.3348546028137207 3.3348546028137207 -3.3348546028137207 0.0 -2.088878631591797 -2.088878631591797 2.088878631591797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.203324317932129 pbc="T T T" -La -0.28096697 -3.61582065 0.28096697 0.00017965 0.00201971 0.00000128 -Au -1.45976377 -1.45976293 -1.87509072 0.00057408 -0.00036594 0.00329864 -Au 2.98670864 -3.68299961 0.34814602 -0.00075374 -0.00165377 -0.00329993 -2 -Lattice="2.497502565383911 -0.0 2.497502565383911 2.497502565383911 -2.497502565383911 -0.0 3.9228169918060303 1.4253144264221191 -1.4253144264221191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.058856010437012 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 0.00080591 0.00090731 0.00035909 -Au 4.45891094 -0.53609413 0.53609413 -0.00080592 -0.00090731 -0.00035910 -3 -Lattice="-3.1806468963623047 -0.0 -3.1806468963623047 3.1806468963623047 -3.1806468963623047 -0.0 -2.061617136001587 -2.061617136001587 2.061617136001587" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.925148010253906 pbc="T T T" -Tl -1.74742079 -1.74742079 -1.43322515 -0.00064607 0.00196594 0.00011864 -Au -1.96344972 -1.96344972 1.96345055 -0.01834512 -0.02138603 0.02084736 -Au -0.41236228 -3.59300923 0.41236317 0.01899119 0.01942012 -0.02096599 -3 -Lattice="1.9606785774230957 -0.0 1.9606785774230957 1.9606785774230957 0.0 -1.9606785774230957 -1.9606785774230957 7.241568565368652 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.982002258300781 pbc="T T T" -As 1.96067798 2.24475121 0.00000000 0.00064697 -0.00316983 0.00116696 -As -0.00000055 4.99681759 0.00000000 -0.00060460 0.00175069 -0.00060953 -Au -0.00000055 0.00000000 0.00000000 -0.00004237 0.00141915 -0.00055742 -2 -Lattice="2.58488130569458 -8.119999961309077e-07 2.5848817825317383 2.5848817825317383 -2.58488130569458 -8.119999961309077e-07 3.4465086460113525 0.8616276979446411 -0.8616264462471008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.935207843780518 pbc="T T T" -Au 4.30813503 -0.86162651 0.86162651 0.00212031 -0.00046250 -0.00148404 -S -0.00000073 0.00000073 -0.00000073 -0.00212035 0.00046249 0.00148404 -3 -Lattice="-2.6000778675079346 -0.0 -2.6000778675079346 -0.0 -3.6770741939544678 0.0 -1.918241262435913 1.8385370969772339 4.518319129943848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.167893409729004 pbc="T T T" -Gd -2.14552069 0.00000000 2.14552069 -0.00033659 -0.00029962 0.00119979 -Au -2.35605621 -1.83853710 -0.24402158 -0.01808361 -0.00079422 0.01940792 -Au -4.53506279 -1.83853710 1.93498504 0.01842021 0.00109384 -0.02060773 -2 -Lattice="2.9209604263305664 -9.180000120068144e-07 2.9209609031677246 2.9209609031677246 -2.9209604263305664 -9.180000120068144e-07 3.8946123123168945 0.9736523032188416 -0.9736509323120117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.737731456756592 pbc="T T T" -Pb 4.86826611 -0.97365373 0.97365373 -0.00199874 0.00078200 0.00014298 -Au -0.00000083 0.00000083 -0.00000083 0.00199874 -0.00078201 -0.00014298 -3 -Lattice="-2.001110076904297 -0.0 -2.001110076904297 2.001110076904297 -2.001110076904297 -0.0 -4.043979644775391 -4.043979644775391 4.043979644775391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.628610610961914 pbc="T T T" -Pt -2.02894998 -4.03005934 2.02894998 0.00007079 0.00104468 -0.00045071 -Au -2.02533007 -2.02532935 0.02421995 0.00717487 0.00674269 -0.00691962 -Au -4.03367996 -4.03367949 4.03367996 -0.00724565 -0.00778734 0.00737035 -3 -Lattice="2.6307265758514404 0.0 2.6307265758514404 2.6307265758514404 -0.0 -2.6307265758514404 -2.6307265758514404 4.871747016906738 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.716073989868164 pbc="T T T" -Ce 2.63072586 1.71357799 0.00000000 -0.00493958 -0.00114598 0.00183306 -Ce -0.00000074 3.15816903 0.00000000 0.00069406 -0.00059194 0.00150827 -Au -0.00000074 0.00000000 0.00000000 0.00424552 0.00173789 -0.00334134 -3 -Lattice="-2.335297107696533 -0.0 -2.335297107696533 0.0 -3.3026089668273926 -0.0 -2.8811252117156982 1.6513044834136963 5.2164225578308105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.017476081848145 pbc="T T T" -Sc -0.14566112 0.00000000 0.14566121 0.00100243 0.00011489 -0.00208857 -Sc -2.55352139 0.00000000 2.55352139 0.00039750 -0.00118048 -0.00136531 -Au -2.51723981 -1.65130448 0.18194276 -0.00139993 0.00106559 0.00345387 -2 -Lattice="1.981949806213379 0.0 1.981949806213379 1.981949806213379 -1.981949806213379 -0.0 4.051026344299316 2.0690762996673584 -2.0690762996673584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.169856071472168 pbc="T T T" -W 0.00000000 0.00000000 0.00000000 -0.00090056 -0.00031551 -0.00297330 -Au 4.00746298 0.04356329 -0.04356329 0.00090054 0.00031554 0.00297331 -2 -Lattice="2.815474510192871 -8.850000199345232e-07 2.8154749870300293 2.8154749870300293 -2.815474510192871 -8.850000199345232e-07 3.7539663314819336 0.9384921789169312 -0.9384908676147461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.326866149902344 pbc="T T T" -Au 4.69245720 -0.93849081 0.93849081 0.00299215 -0.00333295 0.00253399 -Br -0.00000080 0.00000080 -0.00000080 -0.00299215 0.00333295 -0.00253399 -3 -Lattice="2.108323097229004 -0.0 2.108323097229004 2.108323097229004 -0.0 -2.108323097229004 -2.108323097229004 6.0986247062683105 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.291155815124512 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00069923 -0.00202016 -0.00059377 -Au 2.10832310 2.06982636 0.00000000 -0.00054114 -0.00104863 0.00033049 -Au 0.00000000 4.02879810 0.00000000 -0.00015810 0.00306875 0.00026327 -3 -Lattice="-1.96572744846344 0.0 -1.96572744846344 -0.0 -3.851611852645874 0.0 -1.9763225317001343 1.925805926322937 3.942049980163574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.29507827758789 pbc="T T T" -Ir -3.90330052 -1.92580569 1.93757367 0.00808609 -0.00093980 -0.00860013 -Ir -2.01153994 0.00000029 2.01154041 -0.00789242 -0.00007646 0.00780634 -Au -1.96925902 -1.92580569 0.00353212 -0.00019363 0.00101626 0.00079376 -3 -Lattice="-2.0657315254211426 6.34999992144003e-07 -2.0657312870025635 1.7300000365594315e-07 -2.9213855266571045 7.250000066960638e-07 -6.550697326660156 1.460691213607788 8.616427421569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.1138973236083984 pbc="T T T" -Ar -8.60285282 -1.46059167 6.53726768 -0.00153684 0.00020798 0.00098286 -Ar -5.06927919 -0.00010253 5.06913853 -0.00018155 0.00044098 0.00029937 -Au -3.56071925 -1.46069288 1.49499118 0.00171837 -0.00064901 -0.00128223 -3 -Lattice="-2.0486550331115723 -0.0 -2.0486550331115723 2.0486550331115723 -2.0486550331115723 -0.0 -4.073609828948975 -4.073609828948975 4.073609828948975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.19792366027832 pbc="T T T" -Nb -2.03285575 -4.08151007 2.03285575 0.00008919 0.00289265 0.00061657 -Au -2.05847716 -2.05847645 0.00982207 0.00808640 0.00668798 -0.01131985 -Au -6.10454464 -4.05588913 2.00723457 -0.00817558 -0.00958065 0.01070328 -3 -Lattice="-1.8688884973526 -0.0 -1.8688884973526 1.8688884973526 -1.8688884973526 0.0 -3.6029324531555176 -3.6029324531555176 3.6029324531555176" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.953001022338867 pbc="T T T" -Co -3.51117182 -3.51117182 3.51117182 0.00141953 0.00065407 0.00203635 -Co -1.87075257 -3.73964119 1.87075257 -0.00373456 -0.00196622 -0.00086530 -Au -1.82394028 -1.82394028 -0.04494830 0.00231508 0.00131217 -0.00117111 -3 -Lattice="-2.2065773010253906 0.0 -2.2065773010253906 0.0 -3.12056040763855 -0.0 -2.034423589706421 1.560280203819275 4.241001129150391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.308273315429688 pbc="T T T" -V -4.12721586 -1.56028020 1.92063940 0.00000349 -0.00293094 -0.00405809 -V -2.20559168 0.00000000 2.20559239 -0.00292806 0.00086334 0.00356124 -Au -2.14919209 -1.56028020 -0.05738464 0.00292456 0.00206761 0.00049684 -3 -Lattice="-3.3524632453918457 -0.0 -3.3524632453918457 3.3524632453918457 -3.3524632453918457 -0.0 -1.7923598289489746 -1.7923598289489746 1.7923598289489746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.864806175231934 pbc="T T T" -Sm -0.07741916 -3.42988133 0.07741963 0.00054459 0.00122511 -0.00159447 -Au -1.41621482 -1.41621387 -1.93624794 -0.00209070 0.00089654 -0.00070249 -Au -0.29872683 -0.29872587 0.29872730 0.00154610 -0.00212164 0.00229695 -3 -Lattice="-2.7333755493164062 0.0 -2.7333755493164062 2.7333755493164062 -2.7333755493164062 0.0 -4.127660751342773 -4.127660751342773 4.127660751342773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.053319931030273 pbc="T T T" -La -0.17652105 -0.17652105 0.17652105 0.01246370 0.01113065 -0.01055513 -La -1.66412783 -4.39750338 1.66412783 -0.01341630 -0.01632079 0.01487968 -Au -2.28701234 -2.28701234 -0.44636336 0.00095259 0.00519013 -0.00432453 -3 -Lattice="-2.9531471729278564 -0.0 -2.9531471729278564 2.9531471729278564 -2.9531471729278564 -0.0 -2.6066479682922363 -2.6066479682922363 2.6066479682922363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.857155799865723 pbc="T T T" -Bi -1.85326540 -1.85326540 -1.09988105 -0.00086128 0.00080728 0.00079455 -Au 0.41086227 -5.49543190 2.54228568 -0.00271437 -0.01191559 0.00664523 -Au -0.81774658 -3.77089381 0.81774741 0.00357565 0.01110830 -0.00743981 -3 -Lattice="-2.541515827178955 -0.0 -2.541515827178955 2.541515827178955 -2.541515827178955 -0.0 -4.027933597564697 -4.027933597564697 4.027933597564697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.15078353881836 pbc="T T T" -Tb -0.15707926 -0.15707926 0.15707926 0.03870713 0.03447660 -0.03653974 -Tb -1.68103898 -4.22255468 1.68103898 -0.03555584 -0.03844357 0.03726515 -Au -2.18981695 -2.18981695 -0.35169876 -0.00315130 0.00396696 -0.00072541 -3 -Lattice="2.515132427215576 -0.0 2.515132427215576 2.515132427215576 -0.0 -2.515132427215576 -2.515132427215576 5.941113471984863 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.952505111694336 pbc="T T T" -Yb 2.51513171 1.65974736 0.00000000 -0.00299669 -0.01037376 0.00056241 -Yb -0.00000071 4.28136587 0.00000000 -0.00107390 0.00932301 -0.00170302 -Au -0.00000071 0.00000000 0.00000000 0.00407058 0.00105076 0.00114061 -2 -Lattice="2.0689337253570557 -0.0 2.0689337253570557 2.0689337253570557 -0.0 -2.0689337253570557 -0.0 2.9259140491485596 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.25649642944336 pbc="T T T" -Be 2.06893301 1.46295702 0.00000000 -0.00017622 0.00096960 -0.00112004 -Au -0.00000059 0.00000000 0.00000000 0.00017622 -0.00096959 0.00112003 -3 -Lattice="-2.0323266983032227 -0.0 -2.0323266983032227 0.0 -3.904689073562622 -0.0 -1.9067795276641846 1.952344536781311 3.9391062259674072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.59791374206543 pbc="T T T" -V -1.94862950 0.00000000 1.94862950 -0.00230266 0.00101963 -0.00135841 -Au -2.00823760 -1.95234454 -0.02408906 -0.00713887 -0.00015196 0.01389232 -Au -3.92134809 -1.95234454 1.88902140 0.00944154 -0.00086768 -0.01253393 -3 -Lattice="2.440034866333008 0.0 2.440034866333008 2.440034866333008 0.0 -2.440034866333008 -2.440034866333008 5.982850551605225 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.19674301147461 pbc="T T T" -Lu 2.44003415 1.72432983 0.00000000 0.00385629 0.00873915 -0.00116089 -Lu -0.00000069 4.25852728 0.00000000 -0.00180621 -0.00649951 -0.00090888 -Au 4.88006926 0.00000338 0.00000000 -0.00205008 -0.00223966 0.00206977 -3 -Lattice="-2.6549010276794434 0.0 -2.6549010276794434 -0.0 -3.755277395248413 0.0 -2.025062084197998 1.8776386976242065 4.679963111877441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.39331340789795 pbc="T T T" -Pr -0.03427170 0.00000000 0.03427170 0.53634351 -0.00089552 -0.53751558 -Pr -2.20073628 0.00000000 2.20073628 -0.53362989 0.00016386 0.53852057 -Au -2.44495440 -1.87763870 -0.20994657 -0.00271362 0.00073166 -0.00100494 -3 -Lattice="-3.299345016479492 -0.0 -3.299345016479492 3.299345016479492 -3.299345016479492 -0.0 -1.9918276071548462 -1.9918276071548462 1.9918276071548462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.88311767578125 pbc="T T T" -Ca -0.22810474 -3.52744889 0.22810474 -0.00086816 -0.00240509 -0.00210416 -Au -1.43175435 -1.43175340 -1.86759079 -0.00145759 0.00199186 -0.00038819 -Au -0.33197266 -0.33197173 0.33197266 0.00232575 0.00041324 0.00249235 -3 -Lattice="2.6895334720611572 0.0 2.6895334720611572 2.6895334720611572 0.0 -2.6895334720611572 -2.6895334720611572 6.066854476928711 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.948968887329102 pbc="T T T" -Cs 0.00000000 4.04456902 0.00000000 -0.00115377 0.00346382 -0.00223617 -Au 0.00000000 0.86608446 0.00000000 -0.00068376 -0.00153914 -0.00165048 -Au 2.68953347 1.15619886 0.00000000 0.00183755 -0.00192463 0.00388666 -3 -Lattice="-2.624011993408203 0.0 -2.624011993408203 -0.0 -3.710913896560669 -0.0 -1.7193536758422852 1.8554569482803345 4.343365669250488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.077007293701172 pbc="T T T" -Sb -2.02090669 0.00000000 2.02090669 -0.00094455 -0.00148078 0.00060288 -Au -2.31770420 -1.85545695 -0.30630767 0.01676733 0.00134856 -0.01758992 -Au -0.00475542 0.00000000 0.00475542 -0.01582279 0.00013221 0.01698705 -3 -Lattice="2.047764778137207 0.0 2.047764778137207 2.047764778137207 0.0 -2.047764778137207 -2.047764778137207 6.066544532775879 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.618637084960938 pbc="T T T" -Nb 0.00000000 4.04436302 0.00000000 0.00076135 -0.00230277 0.00040548 -Au 2.04776478 6.02015686 0.00000000 -0.00116194 0.00145429 -0.00213730 -Au 2.04776478 2.06856871 0.00000000 0.00040060 0.00084848 0.00173180 -3 -Lattice="-2.336848258972168 0.0 -2.336848258972168 -0.0 -3.304694414138794 0.0 -1.779518961906433 1.652347207069397 4.116367340087891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.18223762512207 pbc="T T T" -Cr -1.96529520 0.00000000 1.96529520 0.00006281 0.00256122 -0.00171239 -Au -2.17646670 -1.65234721 -0.16038156 0.00480378 -0.00236565 -0.00117663 -Au -4.09097195 -1.65234721 1.75412357 -0.00486660 -0.00019553 0.00288901 -2 -Lattice="2.938476800918579 -9.230000159732299e-07 2.9384772777557373 2.9384772777557373 -2.938476800918579 -9.230000159732299e-07 3.9179794788360596 0.9795030951499939 -0.9795017242431641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.151134490966797 pbc="T T T" -Tb 0.00000000 0.00000000 0.00000000 0.00316745 -0.00288729 0.00019510 -Au 4.89746714 -0.97948736 0.97948736 -0.00316745 0.00288727 -0.00019510 -2 -Lattice="2.5638325214385986 -8.060000027398928e-07 2.563832998275757 2.563832998275757 -2.5638325214385986 -8.060000027398928e-07 3.4184439182281494 0.8546116948127747 -0.8546105027198792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.18688678741455 pbc="T T T" -P 0.00000000 0.00000000 0.00000000 -0.00050050 0.00077115 0.00167307 -Au 4.27305460 -0.85461080 0.85461080 0.00050050 -0.00077116 -0.00167306 -3 -Lattice="-2.4363558292388916 0.0 -2.4363558292388916 0.0 -3.445539951324463 -0.0 -2.057138204574585 1.7227699756622314 4.493494033813477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.68372917175293 pbc="T T T" -Mg -0.07789443 0.00000000 0.07789443 -0.00134770 0.00148729 0.00166947 -Mg -2.10564876 0.00000000 2.10564876 0.00003779 -0.00203216 -0.00296821 -Au -2.30994964 -1.72276998 -0.12640631 0.00130989 0.00054486 0.00129875 -3 -Lattice="-2.0611541271209717 -0.0 -2.0611541271209717 2.0611541271209717 -2.0611541271209717 -0.0 -3.7760555744171143 -3.7760555744171143 3.7760555744171143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.796152114868164 pbc="T T T" -Zn -1.83032024 -3.89147329 1.83032024 -0.00033674 0.00053767 -0.00202018 -Au -2.00890422 -2.00890350 -0.05224976 -0.00876530 -0.00933381 0.00981144 -Au -3.71289015 -3.71288919 3.71289015 0.00910204 0.00879615 -0.00779127 -2 -Lattice="2.301238536834717 0.0 2.301238536834717 2.301238536834717 0.0 -2.301238536834717 0.0 3.254441738128662 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.83756685256958 pbc="T T T" -Mg 2.30123782 1.62722087 0.00000000 -0.00008680 -0.00044507 -0.00045917 -Au -0.00000065 0.00000000 0.00000000 0.00008681 0.00044506 0.00045918 -2 -Lattice="2.5246193408966064 0.0 2.5246193408966064 2.5246193408966064 0.0 -2.5246193408966064 0.0 3.5704495906829834 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.978622436523438 pbc="T T T" -Nd 2.52461863 1.78522480 0.00000000 -0.00011052 0.00050947 0.00146073 -Au -0.00000071 0.00000000 0.00000000 0.00011053 -0.00050946 -0.00146073 -3 -Lattice="2.5593886375427246 0.0 2.5593886375427246 2.5593886375427246 -0.0 -2.5593886375427246 -2.5593886375427246 6.4723286628723145 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.752622604370117 pbc="T T T" -Ca 2.55938792 1.70902145 0.00000000 0.00060041 -0.00834830 0.00049005 -Ca -0.00000072 4.76330757 0.00000000 -0.00078355 0.00900540 0.00068827 -Au -0.00000072 0.00000000 0.00000000 0.00018316 -0.00065708 -0.00117834 -3 -Lattice="2.4493021965026855 0.0 2.4493021965026855 2.4493021965026855 0.0 -2.4493021965026855 -2.4493021965026855 4.191059112548828 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.482436180114746 pbc="T T T" -Ga 0.00000000 2.79403996 0.00000000 0.00028570 0.00171684 -0.00082716 -Au 0.00000000 -0.01831390 0.00000000 -0.00107168 0.00045147 0.00015153 -Au 2.44930220 1.41533458 0.00000000 0.00078599 -0.00216829 0.00067563 -3 -Lattice="2.237086057662964 0.0 2.237086057662964 2.237086057662964 0.0 -2.237086057662964 -2.237086057662964 10.32711410522461 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.5647315979003906 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00047470 -0.00010671 0.00110412 -Kr 2.23708606 3.35363030 0.00000000 0.00033511 0.00117758 -0.00021754 -Kr 0.00000000 6.97348404 0.00000000 -0.00080979 -0.00107086 -0.00088659 -2 -Lattice="2.8698832988739014 -9.020000106829684e-07 2.8698837757110596 2.8698837757110596 -2.8698832988739014 -9.020000106829684e-07 3.8265154361724854 0.9566327333450317 -0.9566313624382019" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.129634857177734 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 -0.00125487 -0.00091086 0.00054399 -Au 4.78314114 -0.95662576 0.95662576 0.00125487 0.00091087 -0.00054399 -2 -Lattice="2.5087242126464844 -0.0 2.5087242126464844 2.5087242126464844 0.0 -2.5087242126464844 -0.0 3.5478696823120117 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.478747367858887 pbc="T T T" -Y 2.50872350 1.77393484 0.00000000 -0.00100972 -0.00069006 0.00081184 -Au -0.00000071 0.00000000 0.00000000 0.00100968 0.00069006 -0.00081185 -3 -Lattice="-3.356102705001831 -0.0 -3.356102705001831 3.356102705001831 -3.356102705001831 0.0 -1.7989696264266968 -1.7989696264266968 1.7989696264266968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.738814353942871 pbc="T T T" -Nd -0.08061279 -3.43671441 0.08061279 0.00015353 -0.00247434 -0.00139636 -Au -1.41852987 -1.41852891 -1.93757272 -0.00004580 0.00273760 0.00171770 -Au -0.29982868 -0.29982772 0.29982868 -0.00010773 -0.00026327 -0.00032136 -3 -Lattice="1.9799998998641968 0.0 1.9799998998641968 1.9799998998641968 0.0 -1.9799998998641968 -1.9799998998641968 6.946481227874756 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.84157657623291 pbc="T T T" -Au 0.00000000 0.07804246 0.00000000 -0.00114645 -0.00217538 -0.00018921 -Au 1.97999990 2.23745060 0.00000000 0.00126161 0.00065231 0.00142212 -Se 0.00000000 4.63098717 0.00000000 -0.00011516 0.00152308 -0.00123292 -3 -Lattice="-2.1041100025177 0.0 -2.1041100025177 2.1041100025177 -2.1041100025177 0.0 -4.097904682159424 -4.097904682159424 4.097904682159424" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.269089698791504 pbc="T T T" -Hg -2.06733799 -2.06733799 -0.03677135 0.00025103 0.00185044 -0.00063432 -Au -4.07671785 -4.07671785 4.07671833 -0.01794438 -0.01807662 0.01770855 -Au -2.05175257 -4.15586281 2.05175328 0.01769336 0.01622618 -0.01707429 -2 -Lattice="1.934220314025879 0.0 1.934220314025879 1.934220314025879 -1.934220314025879 -0.0 3.726796865463257 1.7925766706466675 -1.7925766706466675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.612930297851562 pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00058770 0.00030389 -0.00135408 -Au 3.79761863 -0.07082180 0.07082180 -0.00058766 -0.00030393 0.00135410 -3 -Lattice="-2.7103097438812256 -0.0 -2.7103097438812256 -0.0 -3.832951307296753 0.0 -1.944149374961853 1.9164756536483765 4.654458999633789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.070940971374512 pbc="T T T" -La -2.19953609 0.00000000 2.19953609 -0.00310448 -0.00290138 0.00189040 -Au -2.43905568 -1.91647565 -0.27125421 0.00235141 0.00198833 -0.00395988 -Au -4.67032623 -1.91647565 1.96001649 0.00075307 0.00091305 0.00206948 -1 -Lattice="-2.0377767086029053 -2.0377767086029053 -0.0 -2.0377767086029053 -0.0 -2.0377767086029053 -0.0 -2.0377767086029053 -2.0377767086029053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.9107775688171387 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="2.3524599075317383 -0.0 2.3524599075317383 2.3524599075317383 0.0 -2.3524599075317383 -0.0 3.326880693435669 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.07742977142334 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00234643 0.00068053 0.00011500 -Cl 2.35245991 1.66344035 0.00000000 -0.00234643 -0.00068052 -0.00011501 -2 -Lattice="2.2207581996917725 0.0 2.2207581996917725 2.2207581996917725 -0.0 -2.2207581996917725 0.0 3.6923320293426514 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.469454765319824 pbc="T T T" -Cd 2.22075772 1.84616625 0.00000000 -0.00014912 0.00022637 0.00003738 -Au -0.00000063 0.00000031 0.00000000 0.00014914 -0.00022636 -0.00003738 -3 -Lattice="2.2945163249969482 6.000000052353016e-09 2.2945163249969482 2.2945163249969482 6.000000052353016e-09 -2.2945163249969482 -2.2945163249969482 6.279830455780029 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.888036727905273 pbc="T T T" -In 2.29451561 1.88006902 0.00000000 0.00047617 0.01255360 -0.00107016 -In -0.00000066 4.39976168 0.00000000 -0.00057480 -0.01189581 0.00007933 -Au -0.00000065 0.00000000 0.00000000 0.00009863 -0.00065778 0.00099082 -2 -Lattice="2.0261707305908203 0.0 2.0261707305908203 2.0261707305908203 -2.0261707305908203 0.0 4.128376483917236 2.102205991744995 -2.102205991744995" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.179582595825195 pbc="T T T" -Nb 0.00000000 0.00000000 0.00000000 0.00071122 -0.00020408 0.00079432 -Au 4.09035921 0.03801766 -0.03801766 -0.00071122 0.00020409 -0.00079432 -2 -Lattice="2.915771961212158 -9.159999763141968e-07 2.9157724380493164 2.9157724380493164 -2.915771961212158 -9.159999763141968e-07 3.887697458267212 0.9719258546829224 -0.9719244837760925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.11937141418457 pbc="T T T" -Bi 4.85962009 -0.97192276 0.97192276 -0.00014100 -0.00204714 -0.00008975 -Au -0.00000082 0.00000082 -0.00000082 0.00014101 0.00204714 0.00008974 -2 -Lattice="2.488880157470703 0.0 2.488880157470703 2.488880157470703 -0.0 -2.488880157470703 -0.0 3.5198163986206055 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.088571548461914 pbc="T T T" -Er 2.48887944 1.75990820 0.00000000 -0.00012845 0.00242717 0.00060828 -Au -0.00000070 0.00000000 0.00000000 0.00012846 -0.00242717 -0.00060827 -3 -Lattice="-1.9464031457901 -0.0 -1.9464031457901 0.0 -3.831808090209961 0.0 -2.01269793510437 1.9159040451049805 3.9591009616851807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.73637580871582 pbc="T T T" -Mn -1.99059844 -0.00000124 1.99060059 0.00005206 -0.00059029 -0.00005958 -Au -2.00681257 -1.91590536 0.06041152 0.00115191 0.00002558 0.00170004 -Au -3.92078757 -1.91590536 1.97438657 -0.00120394 0.00056471 -0.00164045 -3 -Lattice="-2.0052480697631836 -0.0 -2.0052480697631836 -0.0 -2.835850238800049 0.0 -3.619488000869751 1.4179251194000244 5.624736309051514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.308241844177246 pbc="T T T" -As -3.08140755 0.00000000 3.08140755 0.00087587 0.00064570 -0.00035598 -Au -2.53498483 -1.41792512 0.52973676 -0.00241012 -0.00099434 0.00032417 -Au -0.00834209 0.00000000 0.00834209 0.00153425 0.00034866 0.00003180 -2 -Lattice="1.9709633588790894 0.0 1.9709633588790894 1.9709633588790894 -1.9709633588790894 -0.0 3.916306257247925 1.945342779159546 -1.945342779159546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.632453918457031 pbc="T T T" -Rh 0.00000000 0.00000000 0.00000000 0.00053984 -0.00031113 -0.00032400 -Au 3.92911649 -0.01281032 0.01281032 -0.00053984 0.00031116 0.00032401 -3 -Lattice="-2.237741470336914 -0.0 -2.237741470336914 0.0 -3.164644479751587 -0.0 -6.154247283935547 1.5823222398757935 8.391988754272461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.5579185485839844 pbc="T T T" -Au -3.54324245 -1.58232224 1.30550182 0.00013065 -0.00081605 0.00168629 -Kr -8.45378399 -1.58232224 6.21604347 0.00059207 0.00084744 -0.00132625 -Kr -4.78694820 0.00000000 4.78694916 -0.00072272 -0.00003138 -0.00036007 -3 -Lattice="-2.310554027557373 0.0 -2.310554027557373 -0.0 -3.2676193714141846 0.0 -3.3833353519439697 1.6338096857070923 5.693889141082764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.32880973815918 pbc="T T T" -Sn -0.18713255 0.00000000 0.18713255 0.02615878 -0.00087093 -0.02724627 -Sn -2.83860946 0.00000000 2.83860946 -0.02731593 -0.00048870 0.02803615 -Au -2.66814804 -1.63380969 0.35759395 0.00115714 0.00135963 -0.00078988 -3 -Lattice="2.7045376300811768 -0.0 2.7045376300811768 2.7045376300811768 -0.0 -2.7045376300811768 -2.7045376300811768 4.596131324768066 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.357498168945312 pbc="T T T" -Dy 2.70453668 1.37904024 0.00000000 0.00264506 0.01893392 0.00255513 -Dy -0.00000076 3.21709371 0.00000000 -0.00211742 -0.01718762 -0.00105698 -Au 2.70453668 4.59613276 0.00000000 -0.00052764 -0.00174629 -0.00149816 -3 -Lattice="-2.1002678871154785 -0.0 -2.1002678871154785 0.0 -2.9702446460723877 -0.0 -2.145484447479248 1.4851223230361938 4.245752334594727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.37361717224121 pbc="T T T" -Cr -4.07382822 -1.48512232 1.97356105 0.00303907 0.00025807 -0.00311717 -Cr -2.30233622 0.00000000 2.30233693 -0.00468004 0.00078790 0.00103442 -Au -2.11533999 -1.48512232 0.01507289 0.00164095 -0.00104596 0.00208272 -2 -Lattice="2.5300023555755615 0.0 2.5300023555755615 2.5300023555755615 0.0 -2.5300023555755615 0.0 3.5779638290405273 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.950865745544434 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 -0.00011340 -0.00146786 0.00089415 -Au 2.53000236 1.78898191 0.00000000 0.00011341 0.00146785 -0.00089414 -3 -Lattice="-2.8380658626556396 -0.0 -2.8380658626556396 2.8380658626556396 -2.8380658626556396 0.0 -2.708745241165161 -2.708745241165161 2.708745241165161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.989511489868164 pbc="T T T" -Te -0.85980803 -3.69787288 0.85980803 -0.00299598 0.00078372 0.00040489 -Au -1.82041645 -1.82041574 -1.01764929 -0.01415024 -0.01631068 0.01564418 -Au -0.02852018 -0.02851938 0.02852018 0.01714623 0.01552697 -0.01604908 -3 -Lattice="-2.4090487957000732 -0.0 -2.4090487957000732 -0.0 -3.406973123550415 0.0 -3.407486915588379 1.7034865617752075 5.816535472869873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.855026245117188 pbc="T T T" -Pb -2.95486498 -1.70348656 0.54581738 0.00549915 -0.00103030 -0.00534125 -Pb -5.60353041 -1.70348656 3.19448256 -0.00381392 0.00030484 0.00536383 -Au -3.07467341 0.00000000 3.07467437 -0.00168522 0.00072546 -0.00002256 -3 -Lattice="-1.8519964218139648 -0.0 -1.8519964218139648 -0.0 -2.6191210746765137 0.0 -2.9036364555358887 1.3095605373382568 4.7556328773498535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.493009567260742 pbc="T T T" -Fe -4.60115814 -1.30956054 2.74916244 -0.00207739 -0.00128573 0.00464331 -Fe -2.70756316 0.00000000 2.70756364 0.00265735 -0.00134423 -0.00222902 -Au -2.20254230 -1.30956054 0.35054648 -0.00058006 0.00262997 -0.00241436 -3 -Lattice="2.4777448177337646 -0.0 2.4777448177337646 2.4777448177337646 0.0 -2.4777448177337646 -2.4777448177337646 4.3446855545043945 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.181310653686523 pbc="T T T" -Sc 0.00000000 2.89645720 0.00000000 -0.00112058 -0.00174523 0.00182545 -Au 2.47774482 4.31770039 0.00000000 0.00000789 0.00606639 -0.00112223 -Au 2.47774482 1.47521436 0.00000000 0.00111268 -0.00432116 -0.00070322 -3 -Lattice="-1.9728628396987915 -0.0 -1.9728628396987915 1.9728628396987915 -1.9728628396987915 -0.0 -3.9369020462036133 -3.9369020462036133 3.9369020462036133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.826789855957031 pbc="T T T" -Pd -5.89299536 -3.92013335 1.94727099 -0.00002089 0.00066149 -0.00034986 -Pd -1.98374915 -3.95661259 1.98375034 -0.00041698 -0.00028245 0.00012557 -Au -1.96992135 -1.96992195 -0.00294037 0.00043786 -0.00037904 0.00022429 -3 -Lattice="-2.6087865829467773 0.0 -2.6087865829467773 -0.0 -3.689253807067871 0.0 -1.9247303009033203 1.8446269035339355 4.533516883850098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.715084075927734 pbc="T T T" -Sm -2.15274882 0.00000000 2.15274882 -0.00318954 0.00062211 0.00274264 -Au -2.36549878 -1.84462690 -0.24328794 0.00522700 -0.00151647 -0.00689590 -Au -0.01526864 0.00000000 0.01526864 -0.00203747 0.00089437 0.00415325 -2 -Lattice="2.732090473175049 0.0 2.732090473175049 2.732090473175049 -0.0 -2.732090473175049 0.0 3.8637595176696777 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.20145845413208 pbc="T T T" -K 2.73208976 1.93187976 0.00000000 0.00095532 -0.00136732 -0.00149959 -Au -0.00000077 0.00000000 0.00000000 -0.00095532 0.00136732 0.00149958 -3 -Lattice="1.971828818321228 0.0 1.971828818321228 1.971828818321228 0.0 -1.971828818321228 -1.971828818321228 5.817758083343506 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.452760696411133 pbc="T T T" -Tc 1.97182822 2.10375929 0.00000000 -0.00023961 -0.00763626 -0.00357023 -Tc -0.00000056 3.71399856 0.00000000 -0.00125976 0.00877357 0.00092349 -Au -0.00000056 0.00000000 0.00000000 0.00149937 -0.00113736 0.00264674 -2 -Lattice="2.1399617195129395 -0.0 2.1399617195129395 2.1399617195129395 -2.1399617195129395 -0.0 5.490213871002197 3.3502519130706787 -3.3502519130706787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.2417678833007812 pbc="T T T" -Au 4.88506794 0.60514605 -0.60514605 -0.00010807 -0.00082910 0.00094270 -Kr -0.00000051 0.00000101 -0.00000101 0.00010803 0.00082910 -0.00094269 -3 -Lattice="-2.4736294746398926 0.0 -2.4736294746398926 0.0 -3.498241662979126 -0.0 -2.6329824924468994 1.749120831489563 5.106612205505371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.148406982421875 pbc="T T T" -Au -2.32760000 -1.74912083 -0.14602885 0.18141526 0.00047438 -0.18060382 -Au -0.19914602 0.00000000 0.19914670 -0.18099795 0.00068051 0.17926556 -I -2.57986426 0.00000000 2.57986498 -0.00041731 -0.00115488 0.00133829 -3 -Lattice="-2.231518030166626 -0.0 -2.231518030166626 2.231518030166626 -2.231518030166626 -0.0 -3.462833881378174 -3.462833881378174 3.462833881378174" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.838959693908691 pbc="T T T" -Ga -0.02732516 -0.02732516 0.02732516 0.01259996 0.01056761 -0.01230137 -Ga -1.53739226 -3.76891017 1.53739226 -0.01417580 -0.01046714 0.01144560 -Au -1.89811766 -1.89811766 -0.33340028 0.00157585 -0.00010047 0.00085577 -3 -Lattice="1.8990274667739868 -0.0 1.8990274667739868 1.8990274667739868 -0.0 -1.8990274667739868 -1.8990274667739868 7.788300037384033 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.7760372161865234 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00009202 0.00784940 -0.00013071 -He 1.89902747 3.89116812 0.00000000 0.00031915 -0.01395804 0.00036970 -He 0.00000000 3.89713192 0.00000000 -0.00041120 0.00610865 -0.00023897 -3 -Lattice="-2.453817844390869 0.0 -2.453817844390869 0.0 -3.751452684402466 0.0 -1.4849450588226318 1.875726342201233 3.938762664794922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.541460990905762 pbc="T T T" -Al -0.01156324 0.00000001 0.01156325 -0.02060036 -0.00226097 0.02371758 -Al -1.79633927 0.00000001 1.79633927 0.02215667 -0.00098606 -0.02382487 -Au -2.13086009 -1.87572634 -0.32295763 -0.00155630 0.00324703 0.00010730 -2 -Lattice="2.1296091079711914 -0.0 2.1296091079711914 2.1296091079711914 0.0 -2.1296091079711914 0.0 4.1258544921875 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.371350288391113 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00024158 -0.00167784 -0.00138711 -Au 2.12960911 2.06292725 0.00000000 -0.00024156 0.00167784 0.00138711 -3 -Lattice="2.050340414047241 -0.0 2.050340414047241 2.050340414047241 -0.0 -2.050340414047241 -2.050340414047241 5.570374965667725 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.264287948608398 pbc="T T T" -Si 2.05033970 1.88164854 0.00000000 0.00079971 0.00290222 -0.00241163 -Si -0.00000058 3.68872643 0.00000000 -0.00138936 -0.00501935 0.00134147 -Au -0.00000058 0.00000000 0.00000000 0.00058963 0.00211711 0.00107015 -3 -Lattice="1.852016806602478 0.0 1.852016806602478 1.852016806602478 -0.0 -1.852016806602478 -1.852016806602478 5.415905952453613 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.4896297454834 pbc="T T T" -Fe 1.85201621 2.02380252 0.00000000 -0.00022228 0.00022027 -0.00200257 -Fe -0.00000052 3.39210367 0.00000000 0.00094283 0.00257213 0.00236270 -Au 1.85201621 0.00000000 -1.85201681 -0.00072061 -0.00279239 -0.00036011 -2 -Lattice="3.299032688140869 -1.0369999472459313e-06 3.2990334033966064 3.2990334033966064 -3.299032688140869 -1.0369999472459313e-06 4.398710250854492 1.0996778011322021 -1.099676251411438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.039025783538818 pbc="T T T" -K 0.00000000 0.00000000 0.00000000 0.00081510 -0.00038341 -0.00365343 -Au 5.49838829 -1.09967804 1.09967804 -0.00081510 0.00038341 0.00365343 -2 -Lattice="2.036177635192871 -0.0 2.036177635192871 2.036177635192871 -0.0 -2.036177635192871 0.0 2.879589796066284 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.413639068603516 pbc="T T T" -B 2.03617716 1.43979502 0.00000000 0.00030803 0.00026606 0.00056958 -Au -0.00000058 0.00000000 0.00000000 -0.00030802 -0.00026607 -0.00056959 -3 -Lattice="2.600973606109619 0.0 2.600973606109619 2.600973606109619 0.0 -2.600973606109619 -2.600973606109619 4.54725980758667 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.168413162231445 pbc="T T T" -Gd 0.00000000 3.03150630 0.00000000 0.00117867 -0.00012358 -0.00229826 -Au 2.60097361 4.56482744 0.00000000 -0.00067821 -0.00561301 0.00181515 -Au 2.60097361 1.49818528 0.00000000 -0.00050045 0.00573657 0.00048311 -3 -Lattice="-1.956150770187378 0.0 -1.956150770187378 1.956150770187378 -1.956150770187378 0.0 -4.000590801239014 -4.000590801239014 4.000590801239014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.8107967376709 pbc="T T T" -Re -3.93174076 -3.93174076 3.93174076 -0.01331709 -0.00802314 0.00245368 -Re -2.08385992 -4.04001093 2.08385992 0.01394313 0.00448548 -0.00285249 -Au -1.98558044 -1.98558044 0.02942966 -0.00062603 0.00353764 0.00039883 -3 -Lattice="2.362352132797241 0.0 2.362352132797241 2.362352132797241 0.0 -2.362352132797241 -2.362352132797241 5.113073348999023 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.031292915344238 pbc="T T T" -Pm 2.36235166 2.01408148 0.00000000 -0.00153888 -0.00522559 0.00085185 -Pm -0.00000067 3.09899187 0.00000000 0.00103577 0.00625693 -0.00075892 -Au -0.00000067 0.00000000 0.00000000 0.00050311 -0.00103134 -0.00009293 -2 -Lattice="2.023482084274292 -0.0 2.023482084274292 2.023482084274292 -2.023482084274292 0.0 4.072391986846924 2.0489096641540527 -2.0489096641540527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.254419326782227 pbc="T T T" -Ag 0.00000000 0.00000000 0.00000000 0.00018623 -0.00004020 0.00058162 -Au 4.05967808 0.01271379 -0.01271379 -0.00018622 0.00004020 -0.00058162 -2 -Lattice="2.186138391494751 -0.0 2.186138391494751 2.186138391494751 0.0 -2.186138391494751 -0.0 3.703739881515503 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.492071151733398 pbc="T T T" -Ge 2.18613768 1.85186958 0.00000000 0.00029743 -0.00198262 0.00042123 -Au -0.00000062 3.70373940 0.00000000 -0.00029743 0.00198261 -0.00042124 -3 -Lattice="2.5266363620758057 -0.0 2.5266363620758057 2.5266363620758057 -0.0 -2.5266363620758057 -2.5266363620758057 5.297407627105713 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.163813591003418 pbc="T T T" -Au 0.00000000 0.29817823 0.00000000 0.00048908 0.34688911 0.00010557 -Au 2.52663636 1.46762276 0.00000000 -0.00176610 -0.34508517 0.00031084 -I 0.00000000 3.53160429 0.00000000 0.00127703 -0.00180401 -0.00041640 -3 -Lattice="2.5776898860931396 -0.0 2.5776898860931396 2.5776898860931396 -0.0 -2.5776898860931396 -2.5776898860931396 4.493878364562988 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.158620834350586 pbc="T T T" -Yb 0.00000000 2.99591994 0.00000000 -0.00072464 -0.00143643 0.00221376 -Au 2.57768989 4.49979782 0.00000000 0.00093688 0.00398923 0.00157059 -Au 2.57768989 1.49204230 0.00000000 -0.00021225 -0.00255281 -0.00378435 -3 -Lattice="-2.9373297691345215 0.0 -2.9373297691345215 0.0 -4.154011249542236 -0.0 -4.369108200073242 2.077005624771118 7.306437969207764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.063604354858398 pbc="T T T" -Rb -0.58782780 0.00000000 0.58782780 0.01086146 -0.00069870 -0.00924812 -Rb -3.30402160 0.00000000 3.30402160 -0.00783184 0.00028484 0.00580238 -Au -3.41458941 -2.07700562 0.47725978 -0.00302961 0.00041385 0.00344573 -3 -Lattice="2.6094563007354736 -0.0 2.6094563007354736 2.6094563007354736 -0.0 -2.6094563007354736 -2.6094563007354736 4.565637111663818 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.711767196655273 pbc="T T T" -Sm 0.00000000 3.04375696 0.00000000 -0.00151082 0.00056669 0.00108666 -Au 0.00000000 0.01839019 0.00000000 -0.00173532 0.01406506 -0.00108756 -Au 2.60945630 1.50348651 0.00000000 0.00324613 -0.01463176 0.00000089 -3 -Lattice="-2.4811034202575684 -0.0 -2.4811034202575684 2.4811034202575684 -2.4811034202575684 -0.0 -3.2697577476501465 -3.2697577476501465 3.2697577476501465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.954381942749023 pbc="T T T" -Sc -1.35280490 -3.83390784 1.35280490 0.00299931 0.00262075 0.00391115 -Au -1.94407105 -1.94407034 -0.53703243 0.00083094 0.00394496 -0.00650136 -Au -3.24264216 -3.24264169 3.24264216 -0.00383026 -0.00656569 0.00259022 -3 -Lattice="-2.0256564617156982 0.0 -2.0256564617156982 -0.0 -3.9560630321502686 0.0 -1.9907134771347046 1.9780315160751343 4.016369819641113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.50604248046875 pbc="T T T" -Pd -2.00236106 0.00000000 2.00236106 -0.00033243 -0.00181036 -0.00091120 -Au -2.02336812 -1.97803152 -0.00228838 -0.01683351 -0.00105519 0.01946684 -Au -4.00701046 -1.97803152 1.98135424 0.01716594 0.00286554 -0.01855566 -3 -Lattice="2.4306459426879883 -0.0 2.4306459426879883 2.4306459426879883 -0.0 -2.4306459426879883 -2.4306459426879883 5.813560485839844 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.297048568725586 pbc="T T T" -Sb 2.43064523 1.74143994 0.00000000 -0.00082594 -0.05510109 -0.00110498 -Sb -0.00000069 4.07212067 0.00000000 0.00088454 0.05853628 0.00095129 -Au -0.00000069 0.00000000 0.00000000 -0.00005858 -0.00343521 0.00015369 -2 -Lattice="2.318009614944458 0.0 2.318009614944458 2.318009614944458 -0.0 -2.318009614944458 -0.0 3.9554684162139893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.046380043029785 pbc="T T T" -Sb 2.31800914 1.97773457 0.00000000 -0.00051231 0.00060452 0.00055802 -Au -0.00000066 0.00000035 0.00000000 0.00051232 -0.00060452 -0.00055802 -3 -Lattice="-2.1129367351531982 0.0 -2.1129367351531982 0.0 -2.988168954849243 -0.0 -2.8745739459991455 1.4940844774246216 4.987510681152344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.122703552246094 pbc="T T T" -Ti -4.97616243 -1.49408448 2.86322641 -0.00155213 -0.00063371 0.00125330 -Ti -2.63204193 0.00000000 2.63204265 0.00021549 -0.00092218 -0.00216923 -Au -2.36681509 -1.49408448 0.25387928 0.00133666 0.00155589 0.00091593 -2 -Lattice="2.03828501701355 -0.0 2.03828501701355 2.03828501701355 -2.03828501701355 -0.0 4.108940601348877 2.070655345916748 -2.070655345916748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.116016387939453 pbc="T T T" -Ta 6.14722443 2.07065535 -0.03237117 -0.00171179 -0.00025454 0.00143683 -Au 4.09275389 0.01618515 -0.01618602 0.00171181 0.00025456 -0.00143684 -3 -Lattice="-3.3841428756713867 0.0 -3.3841428756713867 3.3841428756713867 -3.3841428756713867 0.0 -4.8308000564575195 -4.8308000564575195 4.8308000564575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.932102680206299 pbc="T T T" -Rb -0.48563251 -0.48563251 0.48563251 -0.00162776 -0.00220792 0.00133293 -Rb -1.60685265 -4.99099541 1.60685265 0.00395882 0.00542391 -0.00270341 -Au -2.73831391 -2.73831391 -0.64582884 -0.00233106 -0.00321599 0.00137048 -3 -Lattice="-2.0163159370422363 0.0 -2.0163159370422363 0.0 -4.005472660064697 -0.0 -2.004582405090332 2.0027363300323486 4.020898342132568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.534887313842773 pbc="T T T" -Pt -2.00849295 -0.00000094 2.00849295 -0.00051436 0.00129787 -0.00052655 -Au -2.02061725 -2.00273728 0.00430121 -0.01369549 -0.00150776 0.01722009 -Au -4.01268482 -2.00273728 1.99636877 0.01420986 0.00020988 -0.01669353 -3 -Lattice="-2.8460471630096436 0.0 -2.8460471630096436 2.8460471630096436 -2.8460471630096436 0.0 -3.666245222091675 -3.666245222091675 3.666245222091675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.08689022064209 pbc="T T T" -Tm -0.25705606 -0.25705606 0.25705606 -0.00976904 -0.01257693 0.01299068 -Tm -1.23842490 -4.08447218 1.23842490 0.01229516 0.00950892 -0.01256292 -Au -2.17076397 -2.17076397 -0.67528313 -0.00252611 0.00306802 -0.00042775 -2 -Lattice="1.9617853164672852 -0.0 1.9617853164672852 1.9617853164672852 0.0 -1.9617853164672852 -0.0 3.9309918880462646 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.596687316894531 pbc="T T T" -Rh 1.96178472 1.96549535 0.00000000 -0.00048803 0.00072812 -0.00043445 -Au 1.96178472 -0.00000055 -1.96178532 0.00048803 -0.00072812 0.00043444 -3 -Lattice="-1.9395705461502075 -0.0 -1.9395705461502075 -0.0 -3.9011600017547607 0.0 -1.9641268253326416 1.9505800008773804 3.9036974906921387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.256208419799805 pbc="T T T" -Tc -3.86139226 -1.95058191 1.92182231 -0.00317663 0.00144091 0.00604235 -Tc -1.99824619 -0.00000192 1.99824667 0.00187829 0.00122234 -0.00697629 -Au -1.94775581 -1.95058191 0.00818582 0.00129837 -0.00266325 0.00093396 -2 -Lattice="2.1373486518859863 -0.0 2.1373486518859863 2.1373486518859863 -0.0 -2.1373486518859863 -0.0 3.022667407989502 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.990130424499512 pbc="T T T" -Mn 2.13734818 1.51133370 0.00000000 -0.00027057 -0.00006284 -0.00036000 -Au -0.00000060 0.00000000 0.00000000 0.00027053 0.00006283 0.00035999 -2 -Lattice="2.6631505489349365 -8.370000159629853e-07 2.6631507873535156 2.6631507873535156 -2.6631505489349365 -8.370000159629853e-07 3.5508675575256348 0.887717604637146 -0.8877162933349609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.596108436584473 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 0.00005386 0.00099121 0.00013531 -Au 4.43858433 -0.88771683 0.88771683 -0.00005387 -0.00099121 -0.00013530 -2 -Lattice="2.0133209228515625 -0.0 2.0133209228515625 2.0133209228515625 0.0 -2.0133209228515625 -0.0 4.120996952056885 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.288923263549805 pbc="T T T" -Ag 2.01332021 2.06049871 0.00000000 -0.00039357 -0.00000650 0.00193465 -Au -0.00000057 0.00000029 0.00000000 0.00039355 0.00000650 -0.00193464 -3 -Lattice="2.051788091659546 -0.0 2.051788091659546 2.051788091659546 -0.0 -2.051788091659546 -2.051788091659546 4.972805976867676 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.350188255310059 pbc="T T T" -Be 0.00000000 3.31520391 0.00000000 -0.00096580 -0.00142361 -0.00115094 -Au 2.05178809 4.73223352 0.00000000 0.00234912 0.01505958 -0.00125709 -Au 2.05178809 1.89817429 0.00000000 -0.00138332 -0.01363595 0.00240803 -3 -Lattice="-2.5241847038269043 0.0 -2.5241847038269043 2.5241847038269043 -2.5241847038269043 -0.0 -2.7467150688171387 -2.7467150688171387 2.7467150688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.965511322021484 pbc="T T T" -P -0.98974890 -3.51393294 0.98974890 -0.00158427 -0.00470815 0.00662106 -Au -1.82809711 -1.82809639 -0.69608766 -0.03576839 -0.03659295 0.03683074 -Au -2.67558551 -2.67558479 2.67558551 0.03735264 0.04130109 -0.04345178 -3 -Lattice="-2.7389612197875977 0.0 -2.7389612197875977 2.7389612197875977 -2.7389612197875977 -0.0 -3.2138969898223877 -3.2138969898223877 3.2138969898223877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.521980285644531 pbc="T T T" -Sn -0.12389564 -0.12389564 0.12389564 -0.04812545 -0.05367301 0.05062877 -Sn -1.10571361 -3.84467483 1.10571361 0.04609227 0.05263568 -0.04900560 -Au -1.98428524 -1.98428524 -0.75467598 0.00203317 0.00103731 -0.00162317 -3 -Lattice="-1.8035035133361816 -0.0 -1.8035035133361816 1.8035035133361816 -1.8035035133361816 -0.0 -4.212498188018799 -4.212498188018799 4.212498188018799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.12462043762207 pbc="T T T" -Au -2.00533366 -2.00533366 0.20183071 0.00057831 0.00234854 -0.00267279 -C -3.51041484 -3.51041484 3.51041532 -0.00226281 0.00474225 0.00731751 -C -2.90924692 -4.71275043 2.90924764 0.00168449 -0.00709073 -0.00464473 -3 -Lattice="-2.8400232791900635 0.0 -2.8400232791900635 2.8400232791900635 -2.8400232791900635 -0.0 -3.3435118198394775 -3.3435118198394775 3.3435118198394775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.82343578338623 pbc="T T T" -Tl -2.20573807 -2.20573807 -0.63428456 -0.02837783 -0.02776946 0.02837620 -Tl -3.19895148 -3.19895148 3.19895244 0.02283813 0.02319016 -0.02560842 -Au -1.28233314 -4.12235641 1.28233385 0.00553970 0.00457929 -0.00276779 -3 -Lattice="-3.3787171840667725 -0.0 -3.3787171840667725 3.3787171840667725 -3.3787171840667725 -0.0 -2.384061813354492 -2.384061813354492 2.384061813354492" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.923126220703125 pbc="T T T" -Ba -0.46313614 -3.84185243 0.46313614 0.00146601 -0.00092128 -0.00186391 -Au -1.52358329 -1.52358234 -1.85513377 -0.00146561 0.00117103 0.00327475 -Au -3.77606130 -0.39734331 -2.98137283 -0.00000040 -0.00024975 -0.00141084 -3 -Lattice="1.8842945098876953 0.0 1.8842945098876953 1.8842945098876953 -0.0 -1.8842945098876953 -1.8842945098876953 6.641366958618164 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.156217575073242 pbc="T T T" -Mo 1.88429403 2.21144414 0.00000000 0.00253041 -0.00337972 -0.00186619 -Mo -0.00000053 4.42992640 0.00000000 -0.00470551 0.00554655 0.00111809 -Au 1.88429403 6.64136887 0.00000000 0.00217509 -0.00216675 0.00074810 -3 -Lattice="2.100324869155884 0.0 2.100324869155884 2.100324869155884 -0.0 -2.100324869155884 -2.100324869155884 4.51909875869751 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.367721557617188 pbc="T T T" -Cr 2.10032415 1.74958134 0.00000000 0.00144155 0.00010715 -0.00114694 -Cr -0.00000059 2.76951981 0.00000000 -0.00493633 -0.00037565 0.00123100 -Au 2.10032415 4.51909971 0.00000000 0.00349476 0.00026854 -0.00008405 -3 -Lattice="1.8428444862365723 0.0 1.8428444862365723 1.8428444862365723 0.0 -1.8428444862365723 -1.8428444862365723 6.310389041900635 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.508195877075195 pbc="T T T" -V 1.84284401 2.15197706 0.00000000 0.00116098 0.00697082 0.00061844 -V -0.00000052 4.15841198 0.00000000 -0.00130516 -0.00578406 0.00263371 -Au 1.84284401 0.00000000 -1.84284449 0.00014421 -0.00118681 -0.00325218 -3 -Lattice="2.5896339416503906 0.0 2.5896339416503906 2.5896339416503906 -0.0 -2.5896339416503906 -2.5896339416503906 4.521155834197998 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.630064964294434 pbc="T T T" -Ho 0.00000000 3.01410389 0.00000000 0.00118389 -0.00166423 0.00240707 -Au 2.58963394 4.53476238 0.00000000 -0.00146427 -0.00304312 -0.00060458 -Au 2.58963394 1.49344540 0.00000000 0.00028038 0.00470736 -0.00180250 -3 -Lattice="-2.4753501415252686 -0.0 -2.4753501415252686 0.0 -3.500673294067383 -0.0 -2.3873250484466553 1.7503366470336914 4.862675189971924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.639729499816895 pbc="T T T" -Pb -2.44600773 -1.75033665 -0.02934062 -0.00206512 -0.00184118 -0.00115012 -Au -4.73596001 -1.75033665 2.26061177 -0.00050031 0.00161589 0.00062550 -Au -2.54338026 0.00000000 2.54338217 0.00256544 0.00022529 0.00052461 -3 -Lattice="2.226598024368286 0.0 2.226598024368286 2.226598024368286 0.0 -2.226598024368286 -2.226598024368286 6.163722038269043 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.407413482666016 pbc="T T T" -Te 0.00000000 4.10914850 0.00000000 -0.00038650 -0.00247432 0.00185961 -Au 0.00000000 0.13878582 0.00000000 -0.00000425 -0.00046007 -0.00172409 -Au 2.22659802 1.91578901 0.00000000 0.00039077 0.00293440 -0.00013551 -3 -Lattice="2.350052833557129 -0.0 2.350052833557129 2.350052833557129 0.0 -2.350052833557129 -2.350052833557129 4.371498107910156 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.885062217712402 pbc="T T T" -Al 0.00000000 2.91433120 0.00000000 -0.00107659 0.00218317 0.00002335 -Au 2.35005283 4.28457499 0.00000000 -0.00030512 0.00984727 0.00014542 -Au 2.35005283 1.54408741 0.00000000 0.00138170 -0.01203049 -0.00016876 -3 -Lattice="2.13238525390625 0.0 2.13238525390625 2.13238525390625 0.0 -2.13238525390625 -2.13238525390625 6.543032646179199 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.839504718780518 pbc="T T T" -Hg 2.13238478 6.45659208 0.00000000 0.00052161 0.00340270 -0.00054916 -Hg 2.13238478 2.26745152 0.00000000 0.00063218 -0.00251859 0.00071051 -Au -0.00000060 4.36202192 0.00000000 -0.00115378 -0.00088412 -0.00016135 -3 -Lattice="-2.008701801300049 0.0 -2.008701801300049 2.008701801300049 -2.008701801300049 0.0 -4.0521674156188965 -4.0521674156188965 4.0521674156188965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.057199478149414 pbc="T T T" -W -2.03187680 -4.04057789 2.03187680 -0.00325225 -0.00072066 0.00040589 -Au -2.04776192 -2.04776144 0.03906027 0.00543846 0.00345752 -0.00330343 -Au -2.01599169 -6.03339481 4.02469349 -0.00218618 -0.00273676 0.00289750 -2 -Lattice="2.272260904312134 -0.0 2.272260904312134 2.272260904312134 0.0 -2.272260904312134 0.0 3.2134628295898438 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.905512809753418 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00016951 0.00150430 0.00073905 -S 2.27226090 1.60673141 0.00000000 -0.00016952 -0.00150430 -0.00073905 -3 -Lattice="-2.074594259262085 0.0 -2.074594259262085 2.074594259262085 -2.074594259262085 -0.0 -3.86971378326416 -3.86971378326416 3.86971378326416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.589282989501953 pbc="T T T" -Ti -3.84332180 -3.84332180 3.84332180 -0.02566127 -0.02535541 0.03072248 -Ti -1.91466987 -3.98926401 1.91466987 0.02573815 0.02475516 -0.03150560 -Au -1.98143601 -1.98143601 -0.09315815 -0.00007689 0.00060025 0.00078309 -3 -Lattice="-2.5075597763061523 -0.0 -2.5075597763061523 2.5075597763061523 -2.5075597763061523 0.0 -3.768501043319702 -3.768501043319702 3.768501043319702" Properties=species:S:1:pos:R:3:forces:R:3 energy=29.33873748779297 pbc="T T T" -Ce 0.00272724 0.00272724 -0.00272724 -0.02960815 -0.02937006 0.02644397 -Ce -1.67920887 -4.18676901 1.67920887 0.02600070 0.03249940 -0.02262674 -Au -2.09202075 -2.09202075 -0.41553909 0.00360745 -0.00312936 -0.00381721 -3 -Lattice="-2.5551536083221436 -0.0 -2.5551536083221436 2.5551536083221436 -2.5551536083221436 0.0 -3.927431583404541 -3.927431583404541 3.927431583404541" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.831396102905273 pbc="T T T" -Lu -0.16892780 -0.16892780 0.16892780 -0.26754573 -0.27137908 0.27562386 -Lu -1.59764123 -4.15279484 1.59764123 0.26796061 0.26901686 -0.27239957 -Au -2.16086149 -2.16086149 -0.39429229 -0.00041490 0.00236221 -0.00322427 -3 -Lattice="-1.9945027828216553 0.0 -1.9945027828216553 1.9945027828216553 -1.9945027828216553 0.0 -3.953303337097168 -3.953303337097168 3.953303337097168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.348859786987305 pbc="T T T" -V -1.97070205 -3.96520448 1.97070205 0.00024729 0.00342914 0.00337618 -Au -2.04038477 -2.04038405 0.04588186 -0.00204823 -0.00509473 -0.00221775 -Au -1.90101945 -5.89002466 3.89552236 0.00180094 0.00166558 -0.00115840 -3 -Lattice="-2.5550618171691895 -0.0 -2.5550618171691895 -0.0 -3.613389015197754 0.0 -1.8465497493743896 1.806694507598877 4.401611328125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.29720687866211 pbc="T T T" -Lu -2.08272004 0.00000000 2.08272004 -0.00105473 0.00007968 0.00198235 -Au -2.32713819 -1.80669451 -0.22792353 -0.00169315 -0.00064990 0.00364910 -Au -4.39336348 -1.80669451 1.83830166 0.00274788 0.00057022 -0.00563145 -2 -Lattice="1.9476386308670044 -0.0 1.9476386308670044 1.9476386308670044 0.0 -1.9476386308670044 0.0 3.9537267684936523 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.553778648376465 pbc="T T T" -Ru 1.94763803 1.97686303 0.00000000 -0.00113128 -0.00386012 -0.00110564 -Au 1.94763803 -0.00000026 -1.94763863 0.00113131 0.00386012 0.00110563 -2 -Lattice="2.096222400665283 0.0 2.096222400665283 2.096222400665283 -0.0 -2.096222400665283 0.0 3.7135767936706543 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.030538558959961 pbc="T T T" -Si 2.09622192 1.85678780 0.00000000 -0.00064512 -0.00037688 -0.00082566 -Au -0.00000059 -0.00000062 0.00000000 0.00064512 0.00037688 0.00082567 -3 -Lattice="1.9682042598724365 0.0 1.9682042598724365 1.9682042598724365 0.0 -1.9682042598724365 -1.9682042598724365 5.921658992767334 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.881694793701172 pbc="T T T" -Pd 1.96820378 2.00898886 0.00000000 -0.00091013 -0.01072557 -0.00027929 -Pd -0.00000056 3.91267014 0.00000000 0.00104123 0.01039009 0.00207030 -Au -0.00000056 0.00000000 0.00000000 -0.00013109 0.00033548 -0.00179101 -3 -Lattice="-3.037729024887085 -0.0 -3.037729024887085 3.037729024887085 -3.037729024887085 -0.0 -2.9448277950286865 -2.9448277950286865 2.9448277950286865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.30935287475586 pbc="T T T" -Bi -2.13220835 -2.13220835 -0.90551966 -0.17566511 -0.17518629 0.17389771 -Bi -2.80680513 -2.80680513 2.80680609 0.17526360 0.17401481 -0.17294785 -Au -0.95064235 -3.98837137 0.95064318 0.00040154 0.00117149 -0.00094985 -3 -Lattice="-3.309671401977539 0.0 -3.309671401977539 3.309671401977539 -3.309671401977539 0.0 -1.871238112449646 -1.871238112449646 1.871238112449646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.649971008300781 pbc="T T T" -Ho -0.14426814 -3.45393872 0.14426814 -0.00206009 -0.00079134 -0.00032559 -Au -1.41509688 -1.41509593 -1.89457452 -0.00025979 0.00105718 -0.00192872 -Au 2.99779868 -3.62154317 0.31187272 0.00231988 -0.00026585 0.00225430 -3 -Lattice="-1.9841952323913574 0.0 -1.9841952323913574 1.9841952323913574 -1.9841952323913574 0.0 -3.5065977573394775 -3.5065977573394775 3.5065977573394775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.257705688476562 pbc="T T T" -Cr -3.34940886 -3.34940886 3.34940886 0.00139887 -0.00688997 0.00569420 -Cr -1.83352232 -3.81771755 1.83352232 -0.00151919 0.00552254 -0.00634456 -Au -1.83026433 -1.83026433 -0.15393093 0.00012035 0.00136746 0.00065032 -3 -Lattice="2.627608060836792 -0.0 2.627608060836792 2.627608060836792 0.0 -2.627608060836792 -2.627608060836792 4.995244026184082 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.260539054870605 pbc="T T T" -Sr 0.00000000 3.33016300 0.00000000 0.00064713 0.00163934 -0.00400872 -Au 0.00000000 0.19774280 0.00000000 0.00187588 0.00734660 0.00195663 -Au 2.62760806 1.46733904 0.00000000 -0.00252301 -0.00898595 0.00205209 -2 -Lattice="1.951927900314331 -0.0 1.951927900314331 1.951927900314331 -1.951927900314331 0.0 3.976694345474243 2.024766445159912 -2.024766445159912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.150635719299316 pbc="T T T" -Tc 0.00000000 0.00000000 0.00000000 -0.00071297 -0.00239041 -0.00313044 -Au 3.94027495 0.03641926 -0.03641926 0.00071301 0.00239044 0.00313041 -3 -Lattice="-3.255044937133789 0.0 -3.255044937133789 3.255044937133789 -3.255044937133789 0.0 -2.793921709060669 -2.793921709060669 2.793921709060669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.02506160736084 pbc="T T T" -Rb -0.77760100 -4.03264475 0.77760100 -0.00071030 0.00283589 -0.00096038 -Au -1.55067003 -1.55066907 -1.70437479 0.00207251 -0.00102883 0.00281368 -Au -0.46565500 -0.46565408 0.46565500 -0.00136220 -0.00180707 -0.00185331 -3 -Lattice="1.9940160512924194 -0.0 1.9940160512924194 1.9940160512924194 0.0 -1.9940160512924194 -1.9940160512924194 9.820610046386719 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.255768299102783 pbc="T T T" -Ar 0.00000000 6.54707432 0.00000000 0.00091176 -0.00102174 0.00104666 -Au 0.00000000 0.59943342 0.00000000 -0.00000418 -0.02240473 0.00202485 -Au 1.99401605 2.67410541 0.00000000 -0.00090754 0.02342650 -0.00307152 -2 -Lattice="2.455907106399536 0.0 2.455907106399536 2.455907106399536 -0.0 -2.455907106399536 -0.0 3.627331495285034 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.564581394195557 pbc="T T T" -Te 2.45590663 1.81366539 0.00000000 -0.00179515 -0.00140782 0.00207025 -Au -0.00000069 -0.00000035 0.00000000 0.00179511 0.00140782 -0.00207024 -2 -Lattice="2.9357385635375977 -0.0 2.9357385635375977 2.9357385635375977 -0.0 -2.9357385635375977 0.0 4.151761531829834 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.128371715545654 pbc="T T T" -Cs 2.93573761 2.07588077 0.00000000 0.00073177 -0.00011420 -0.00090162 -Au -0.00000083 0.00000000 0.00000000 -0.00073176 0.00011420 0.00090162 -3 -Lattice="-2.1100871562957764 0.0 -2.1100871562957764 2.1100871562957764 -2.1100871562957764 0.0 -3.9903273582458496 -3.9903273582458496 3.9903273582458496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.253969192504883 pbc="T T T" -Cd -1.95685601 -4.06694221 1.95685601 -0.00082112 -0.00072435 -0.00078041 -Au -2.03277040 -2.03276968 -0.07731667 -0.00085874 -0.00151727 0.00219594 -Au -0.00070128 -2.11078763 -2.10938573 0.00167985 0.00224162 -0.00141552 -3 -Lattice="-1.9248404502868652 -0.0 -1.9248404502868652 -0.0 -4.089560508728027 -0.0 -2.0764920711517334 2.0447802543640137 4.001332759857178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.259584426879883 pbc="T T T" -Re -2.02594137 0.00000000 2.02594137 -0.00396453 0.00244051 -0.00052313 -Au -1.99701333 -2.04478025 0.07217299 -0.00810740 0.00164499 0.01339861 -Au -3.97970986 -2.04478025 2.05486941 0.01207192 -0.00408548 -0.01287547 -3 -Lattice="-2.172880172729492 0.0 -2.172880172729492 -0.0 -3.072885036468506 0.0 -2.9799399375915527 1.536442518234253 5.152820110321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.025634765625 pbc="T T T" -Au -2.39554620 -1.53644252 0.22266811 -0.00839079 -0.00070321 0.00891009 -Au -0.04635248 0.00000000 0.04635439 0.00846418 0.00205168 -0.00919507 -Cl -2.71091938 0.00000000 2.71092129 -0.00007346 -0.00134848 0.00028500 -3 -Lattice="-1.8854730129241943 -0.0 -1.8854730129241943 -0.0 -4.443741321563721 -0.0 -1.9636820554733276 2.2218706607818604 3.8491551876068115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.438488006591797 pbc="T T T" -Au -1.86107719 -2.22187090 -0.02439535 0.06755876 0.00662873 -0.07118516 -Au -0.05046413 -0.00000027 0.05046467 -0.07432536 0.00269434 0.07246439 -He -1.93761170 -0.00000027 1.93761218 0.00676661 -0.00932307 -0.00127922 -3 -Lattice="2.6058504581451416 0.0 2.6058504581451416 2.6058504581451416 0.0 -2.6058504581451416 -2.6058504581451416 4.559891700744629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.415438652038574 pbc="T T T" -Eu 0.00000000 3.03992867 0.00000000 -0.00130894 -0.00137036 -0.00028984 -Au 0.00000000 0.02078721 0.00000000 0.00030829 -0.00151478 0.00077637 -Au 2.60585046 1.49917829 0.00000000 0.00100066 0.00288512 -0.00048653 -3 -Lattice="-2.1404290199279785 0.0 -2.1404290199279785 2.1404290199279785 -2.1404290199279785 0.0 -4.138269424438477 -4.138269424438477 4.138269424438477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.50525426864624 pbc="T T T" -Cd -0.03911364 -0.03911364 0.03911364 0.00500569 0.00394748 -0.00463103 -Cd -2.00625730 -4.14668608 2.00625730 -0.00485770 -0.00421234 0.00614132 -Au -2.09289980 -2.09289980 -0.04752907 -0.00014800 0.00026486 -0.00151031 -2 -Lattice="2.9726052284240723 -9.340000133306603e-07 2.9726057052612305 2.9726057052612305 -2.9726052284240723 -9.340000133306603e-07 3.963474750518799 0.9908700585365295 -0.9908686280250549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.179120063781738 pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 -0.00053713 -0.00110381 0.00082148 -Au 4.95434284 -0.99086809 0.99086809 0.00053713 0.00110382 -0.00082148 -3 -Lattice="2.600168228149414 0.0 2.600168228149414 2.600168228149414 0.0 -2.600168228149414 -2.600168228149414 4.53727388381958 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.80270004272461 pbc="T T T" -Ca 0.00000000 3.02484918 0.00000000 0.00054424 -0.00059731 0.00064285 -Au 0.00000000 0.03538613 0.00000000 -0.00034529 0.00208423 -0.00141186 -Au 2.60016823 1.47703826 0.00000000 -0.00019895 -0.00148694 0.00076900 -3 -Lattice="-1.9733246564865112 -0.0 -1.9733246564865112 0.0 -2.7930610179901123 -0.0 -3.0 1.3965305089950562 4.973324775695801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.610692977905273 pbc="T T T" -Co -2.65777516 0.00000078 2.65777516 0.00155181 -0.00001451 0.00283281 -Au -2.41249895 -1.39652979 0.43917444 -0.00584260 -0.00191236 0.00572588 -Au -4.87637615 -1.39652979 2.90305161 0.00429080 0.00192685 -0.00855866 -2 -Lattice="2.33663272857666 -0.0 2.33663272857666 2.33663272857666 0.0 -2.33663272857666 -0.0 3.661304473876953 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.95986270904541 pbc="T T T" -In 2.33663201 1.83065152 0.00000000 0.00040632 0.00020272 -0.00124335 -Au -0.00000066 -0.00000067 0.00000000 -0.00040634 -0.00020272 0.00124334 -2 -Lattice="2.1709253787994385 -0.0 2.1709253787994385 2.1709253787994385 -2.1709253787994385 0.0 3.7823266983032227 1.6114014387130737 -1.6114014387130737" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.499151229858398 pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 -0.00138014 -0.00023549 -0.00016521 -Au 4.06208849 -0.27976194 0.27976194 0.00138014 0.00023550 0.00016521 -3 -Lattice="-1.9699339866638184 -0.0 -1.9699339866638184 0.0 -3.9521467685699463 -0.0 -2.0215446949005127 1.9760733842849731 3.991478681564331" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.451120376586914 pbc="T T T" -Pt -3.97664261 -1.97607315 2.00670934 0.00609539 0.00148617 -0.00863358 -Pt -2.01917553 0.00000028 2.01917648 -0.00414623 -0.00101019 0.00691489 -Au -1.98713672 -1.97607315 0.01720360 -0.00194916 -0.00047598 0.00171871 -2 -Lattice="2.926983118057251 -9.19999990856013e-07 2.926983594894409 2.926983594894409 -2.926983118057251 -9.19999990856013e-07 3.902653217315674 0.9756705164909363 -0.9756691455841064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.169618606567383 pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 0.00120500 -0.00076699 0.00042223 -Au 4.87831020 -0.97565681 0.97565681 -0.00120500 0.00076699 -0.00042223 -3 -Lattice="2.3079941272735596 -0.0 2.3079941272735596 2.3079941272735596 -0.0 -2.3079941272735596 -2.3079941272735596 4.197916507720947 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.646940231323242 pbc="T T T" -Mn 0.00000000 2.79861021 0.00000000 0.00126421 -0.00042206 0.00134002 -Au 2.30799413 4.14924145 0.00000000 0.00051825 0.00416018 -0.00244598 -Au 2.30799413 1.44797921 0.00000000 -0.00178247 -0.00373814 0.00110596 -3 -Lattice="-2.5286054611206055 0.0 -2.5286054611206055 -0.0 -3.575756311416626 0.0 -2.8645591735839844 1.787878155708313 5.39316463470459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.465332984924316 pbc="T T T" -Tm -0.21811923 0.00000000 0.21811923 0.00331699 0.00026355 -0.00414900 -Tm -2.53445601 0.00000000 2.53445601 -0.00513046 0.00010920 0.00048048 -Au -2.64059043 -1.78787816 0.11198495 0.00181347 -0.00037275 0.00366853 -3 -Lattice="-2.8059287071228027 0.0 -2.8059287071228027 0.0 -3.968184232711792 0.0 -4.064437389373779 1.984092116355896 6.870366096496582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.339670658111572 pbc="T T T" -K -0.49970901 0.00000000 0.49970901 -0.02038908 -0.00060691 0.02297509 -K -3.14522529 0.00000000 3.14522529 0.01952101 0.00096759 -0.02353477 -Au -3.22543144 -1.98409212 0.41950279 0.00086807 -0.00036067 0.00055968 -3 -Lattice="2.436359167098999 0.0 2.436359167098999 2.436359167098999 0.0 -2.436359167098999 -2.436359167098999 4.631933212280273 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.682784080505371 pbc="T T T" -Mg 2.43635845 1.43383646 0.00000000 0.00101093 -0.00131649 -0.00150617 -Mg -0.00000069 3.19809961 0.00000000 -0.00093812 0.00008188 -0.00024096 -Au 2.43635845 4.63193464 0.00000000 -0.00007282 0.00123461 0.00174713 -3 -Lattice="-2.5328893661499023 -0.0 -2.5328893661499023 0.0 -3.5820438861846924 -0.0 -2.1757967472076416 1.7910219430923462 4.708685874938965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.853843688964844 pbc="T T T" -Bi -2.41385841 -1.79102194 -0.11903021 -0.00129651 -0.00109028 0.00115286 -Au -4.60491800 -1.79102194 2.07202935 0.00134203 -0.00047667 -0.00022768 -Au -2.39859581 0.00000000 2.39859653 -0.00004551 0.00156697 -0.00092515 -3 -Lattice="-3.335930824279785 -0.0 -3.335930824279785 3.335930824279785 -3.335930824279785 -0.0 -1.822853922843933 -1.822853922843933 1.822853922843933" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.250606536865234 pbc="T T T" -Gd -0.10325919 -3.43918896 0.10325919 0.00136384 0.00020928 -0.00128426 -Au -1.41578722 -1.41578627 -1.92014349 0.00004759 -0.00040047 -0.00019497 -Au -0.30380794 -0.30380699 0.30380794 -0.00141140 0.00019119 0.00147921 -3 -Lattice="-2.7471566200256348 0.0 -2.7471566200256348 -0.0 -3.8840513229370117 0.0 -1.7562323808670044 1.9420256614685059 4.50338888168335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.852386474609375 pbc="T T T" -Tb -0.13689949 0.00000000 0.13689949 -0.00325418 -0.00025277 0.00495289 -Tb -1.94964147 0.00000000 1.94964147 0.00186051 -0.00078260 -0.00225249 -Au -2.41684866 -1.94202566 -0.33030781 0.00139368 0.00103538 -0.00270039 -3 -Lattice="-2.050340175628662 0.0 -2.050340175628662 -0.0 -2.8996188640594482 0.0 -2.4962832927703857 1.4498094320297241 4.546623229980469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.351503372192383 pbc="T T T" -Be -2.34763455 0.00000000 2.34763646 -0.00258780 0.00039126 0.00054046 -Au -2.36987543 -1.44980943 0.31953734 0.01081019 0.00205230 -0.01052434 -Au -4.37573385 -1.44980943 2.32539535 -0.00822242 -0.00244356 0.00998386 -3 -Lattice="-2.1103808879852295 -0.0 -2.1103808879852295 0.0 -4.115152359008789 -0.0 -2.05935001373291 2.0575761795043945 4.169731140136719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.29783821105957 pbc="T T T" -Hg -2.09337044 -2.05757713 -0.01700992 -0.00040197 0.00108039 0.00011559 -Au -4.15887594 -2.05757713 2.04849577 0.00362200 0.00015733 -0.00305333 -Au -2.08721495 -0.00000110 2.08721542 -0.00322002 -0.00123772 0.00293774 -3 -Lattice="-2.060776948928833 1.799999971296984e-08 -2.060776948928833 3.099999901223782e-08 -2.8840534687042236 -4.999999969612645e-09 -2.9082565307617188 1.4420268535614014 4.969033718109131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.265955924987793 pbc="T T T" -Si -4.95109224 -1.44202423 2.89031601 0.00050528 0.00005658 0.00098658 -Si -2.64370418 0.00000263 2.64370489 0.00002062 -0.00102457 -0.00210465 -Au -2.34327006 -1.44202423 0.28249386 -0.00052589 0.00096798 0.00111803 -3 -Lattice="2.0656609535217285 0.0 2.0656609535217285 2.0656609535217285 0.0 -2.0656609535217285 -2.0656609535217285 10.71670150756836 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.119657516479492 pbc="T T T" -Ar 2.06566024 3.59709835 0.00000000 -0.00016537 -0.00403793 0.00003585 -Ar -0.00000058 7.11960316 0.00000000 0.00056856 0.00353790 -0.00059218 -Au -0.00000058 0.00000000 0.00000000 -0.00040323 0.00050001 0.00055632 -3 -Lattice="-2.6130168437957764 -0.0 -2.6130168437957764 -0.0 -3.6952884197235107 -0.0 -1.9276260137557983 1.8476442098617554 4.540642738342285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.116928100585938 pbc="T T T" -Pm -2.15608835 0.00000000 2.15609097 0.00120193 -0.00096636 0.00055773 -Au -2.36905956 -1.84764421 -0.24395464 -0.00196588 -0.00096114 -0.00145671 -Au -4.55613422 -1.84764421 1.94311976 0.00076398 0.00192749 0.00089897 -2 -Lattice="3.271778106689453 -1.0280000424245372e-06 3.2717785835266113 3.2717785835266113 -3.271778106689453 -1.0280000424245372e-06 4.3623528480529785 1.0905752182006836 -1.0905736684799194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.222227573394775 pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 0.00168805 -0.00147587 0.00989174 -Au 5.45295477 -1.09060204 1.09060204 -0.00168805 0.00147587 -0.00989174 -3 -Lattice="1.891717791557312 0.0 1.891717791557312 1.891717791557312 0.0 -1.891717791557312 -1.891717791557312 5.333755970001221 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.96295928955078 pbc="T T T" -Mn 1.89171731 2.04702544 0.00000000 0.00163086 0.01292031 -0.00294553 -Mn -0.00000054 3.28673077 0.00000000 -0.00150029 -0.01369724 0.00326337 -Au -0.00000054 0.00000000 0.00000000 -0.00013059 0.00077693 -0.00031783 -2 -Lattice="2.6524436473846436 0.0 2.6524436473846436 2.6524436473846436 -0.0 -2.6524436473846436 -0.0 3.751121759414673 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.061372756958008 pbc="T T T" -Sr 2.65244293 1.87556088 0.00000000 -0.00066553 -0.00133012 0.00031663 -Au -0.00000075 0.00000000 0.00000000 0.00066549 0.00133012 -0.00031663 -3 -Lattice="2.1496264934539795 -0.0 2.1496264934539795 2.1496264934539795 0.0 -2.1496264934539795 -2.1496264934539795 4.296702861785889 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.83629322052002 pbc="T T T" -Cu 2.14962578 1.52987409 0.00000000 -0.00001029 0.00221059 0.00083383 -Cu -0.00000061 2.76682901 0.00000000 0.00036044 -0.00198025 0.00080678 -Au -0.00000061 0.00000000 0.00000000 -0.00035014 -0.00023033 -0.00164062 -3 -Lattice="-2.3918139934539795 -0.0 -2.3918139934539795 2.3918139934539795 -2.3918139934539795 -0.0 -1.6290481090545654 -1.6290481090545654 1.6290481090545654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.032123565673828 pbc="T T T" -H -0.54301596 -0.54301596 0.54301596 0.00112105 -0.00175154 -0.00107656 -H 0.25425538 -2.13755846 -0.25425538 0.00063068 0.00147189 0.00026917 -Au -1.34028721 -1.34028721 -1.05152667 -0.00175174 0.00027962 0.00080736 -3 -Lattice="-2.1416664123535156 -0.0 -2.1416664123535156 2.1416664123535156 -2.1416664123535156 0.0 -3.618276357650757 -3.618276357650757 3.618276357650757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.575394630432129 pbc="T T T" -Al -1.69829500 -3.83996081 1.69829500 0.00188918 0.00183470 -0.00219519 -Au -1.99963295 -1.99963236 -0.14203355 0.01715289 0.01682103 -0.01695343 -Au -3.53862357 -3.53862309 3.53862357 -0.01904207 -0.01865572 0.01914862 -2 -Lattice="2.1832540035247803 -0.0 2.1832540035247803 2.1832540035247803 -0.0 -2.1832540035247803 0.0 3.202045202255249 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.958733081817627 pbc="T T T" -Zn 2.18325329 1.60102236 0.00000000 0.00038752 -0.00025637 -0.00023796 -Au -0.00000062 -0.00000027 0.00000000 -0.00038752 0.00025636 0.00023795 -3 -Lattice="1.9826914072036743 0.0 1.9826914072036743 1.9826914072036743 0.0 -1.9826914072036743 -1.9826914072036743 6.564187526702881 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.78934097290039 pbc="T T T" -Ta 1.98269093 2.16521382 0.00000000 0.00058102 -0.00866899 -0.00264367 -Ta -0.00000056 4.39898109 0.00000000 -0.00277609 0.00267112 0.00156367 -Au 1.98269093 0.00000371 1.98269141 0.00219508 0.00599787 0.00108003 -3 -Lattice="-2.1182496547698975 -0.0 -2.1182496547698975 2.1182496547698975 -2.1182496547698975 -0.0 -4.503851890563965 -4.503851890563965 4.503851890563965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.322152137756348 pbc="T T T" -K -2.29648614 -4.41473484 2.29648614 -0.00406319 -0.00495832 0.00477028 -Au -2.14355445 -2.14355350 0.02530472 -0.00399835 -0.00302096 0.00625163 -Au -0.06381540 -0.06381450 0.06381540 0.00806154 0.00797926 -0.01102188 -3 -Lattice="-2.0313289165496826 0.0 -2.0313289165496826 2.0313289165496826 -2.0313289165496826 0.0 -4.309529781341553 -4.309529781341553 4.309529781341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.411151885986328 pbc="T T T" -Na -2.19590998 -4.22723866 2.19590998 -0.00148585 -0.00260707 0.00097407 -Au -2.11853194 -2.11853147 0.08720299 -0.01087880 -0.00966692 0.01053188 -Au -4.30461740 -6.33594561 2.27328825 0.01236466 0.01227399 -0.01150593 -2 -Lattice="2.497056245803833 -0.0 2.497056245803833 2.497056245803833 -0.0 -2.497056245803833 0.0 3.5313820838928223 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.365425109863281 pbc="T T T" -Dy 2.49705553 1.76569104 0.00000000 -0.00122947 -0.00012580 -0.00161603 -Au -0.00000071 0.00000000 0.00000000 0.00122946 0.00012578 0.00161602 -3 -Lattice="2.014261484146118 0.0 2.014261484146118 2.014261484146118 -0.0 -2.014261484146118 -2.014261484146118 6.20466423034668 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.236777305603027 pbc="T T T" -Ag 0.00000000 4.13644218 0.00000000 -0.00006761 0.00002684 0.00181727 -Au 2.01426148 6.19076729 0.00000000 0.00064901 -0.00302287 0.00053508 -Au 2.01426148 2.08211708 0.00000000 -0.00058140 0.00299604 -0.00235235 -3 -Lattice="2.3471271991729736 -0.0 2.3471271991729736 2.3471271991729736 0.0 -2.3471271991729736 -2.3471271991729736 6.6225199699401855 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.382615089416504 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00133745 0.00157730 0.00008065 -Br 2.34712720 1.73513341 0.00000000 0.00052574 0.00011514 0.00479175 -Br 0.00000000 4.88738680 0.00000000 0.00081170 -0.00169241 -0.00487240 -2 -Lattice="2.988260269165039 -9.390000172970758e-07 2.9882607460021973 2.9882607460021973 -2.988260269165039 -9.390000172970758e-07 3.984389305114746 0.9961293339729309 -0.9961279034614563" Properties=species:S:1:pos:R:3:forces:R:3 energy=12.272994995117188 pbc="T T T" -Ce 0.00000000 0.00000000 0.00000000 0.00077147 0.00250993 -0.00028970 -Au 4.98045540 -0.99606597 0.99606597 -0.00077147 -0.00250993 0.00028969 -3 -Lattice="-2.4434640407562256 -0.0 -2.4434640407562256 0.0 -3.455535650253296 -0.0 -1.7529958486557007 1.727767825126648 4.196459770202637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.483631134033203 pbc="T T T" -Ga -1.98315191 0.00000000 1.98315191 0.00029594 0.00017012 0.00057155 -Au -2.23017216 -1.72776783 -0.21329176 0.00784978 -0.00125499 -0.00701753 -Au 0.01686428 0.00000000 -0.01686428 -0.00814570 0.00108486 0.00644594 -3 -Lattice="-1.8986904621124268 -0.0 -1.8986904621124268 1.8986904621124268 -1.8986904621124268 0.0 -3.566911220550537 -3.566911220550537 3.566911220550537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.57695484161377 pbc="T T T" -Ni -3.49627423 -3.49627423 3.49627423 -0.00098650 -0.00087144 0.00043936 -Ni -1.81568122 -3.71437168 1.81568122 -0.00079042 -0.00106561 0.00058851 -Au -1.82186735 -1.82186735 -0.07682313 0.00177687 0.00193705 -0.00102793 -2 -Lattice="2.4589433670043945 -0.0 2.4589433670043945 2.4589433670043945 0.0 -2.4589433670043945 0.0 3.477473735809326 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.49560546875 pbc="T T T" -Lu 2.45894289 1.73873687 0.00000000 0.00193288 -0.00116687 -0.00105678 -Au -0.00000070 0.00000000 0.00000000 -0.00193287 0.00116687 0.00105678 -3 -Lattice="1.9889037609100342 -0.0 1.9889037609100342 1.9889037609100342 -0.0 -1.9889037609100342 -1.9889037609100342 5.7294440269470215 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.415013313293457 pbc="T T T" -Cu 0.00000000 3.81962872 0.00000000 0.00148694 -0.00010063 0.00008703 -Au 1.98890376 5.60063314 0.00000000 -0.00128816 0.00378352 0.00025085 -Au 1.98890376 2.03862453 0.00000000 -0.00019880 -0.00368292 -0.00033787 -3 -Lattice="-1.9423596858978271 0.0 -1.9423596858978271 1.9423596858978271 -1.9423596858978271 0.0 -3.9719152450561523 -3.9719152450561523 3.9719152450561523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.5307559967041 pbc="T T T" -Tc -3.89284825 -5.83520746 1.95048916 0.00228879 0.00507300 -0.00766963 -Tc -2.07955766 -4.02191687 2.07955813 -0.00395892 -0.00986059 0.00850355 -Au -1.97142518 -1.97142470 0.02906610 0.00167012 0.00478760 -0.00083389 -3 -Lattice="-2.6490559577941895 -0.0 -2.6490559577941895 -0.0 -3.7461965084075928 0.0 -1.9263986349105835 1.8730982542037964 4.5754547119140625" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.2136993408203125 pbc="T T T" -Ce -2.16728497 0.00000000 2.16728497 -0.00114678 -0.00123086 0.00087622 -Au -2.39481592 -1.87309825 -0.25424004 0.00082305 0.00025507 -0.00110162 -Au -0.01335526 0.00000000 0.01335526 0.00032372 0.00097579 0.00022541 -3 -Lattice="-2.5098929405212402 0.0 -2.5098929405212402 0.0 -3.5495214462280273 -0.0 -1.6714508533477783 1.7747607231140137 4.181344032287598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.564387321472168 pbc="T T T" -Ge -1.95093238 0.00000000 1.95093238 0.00022222 -0.00019688 0.00105342 -Au -2.22735691 -1.77476072 -0.28253603 0.00434212 -0.00072522 -0.00493579 -Au -0.00305700 0.00000000 0.00305700 -0.00456435 0.00092211 0.00388237 -3 -Lattice="-1.9848766326904297 -0.0 -1.9848766326904297 1.9848766326904297 -1.9848766326904297 0.0 -4.033339977264404 -4.033339977264404 4.033339977264404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.072786331176758 pbc="T T T" -Re -2.02726746 -4.01214361 2.02726746 0.00279220 -0.00132958 -0.00183495 -Au -2.03772879 -2.03772831 0.05285219 -0.00063542 0.00160272 0.00323802 -Au -2.01680613 -5.98655891 4.00168276 -0.00215681 -0.00027318 -0.00140309 -3 -Lattice="-1.973357915878296 -0.0 -1.973357915878296 0.0 -3.7851879596710205 -0.0 -1.9949517250061035 1.8925939798355103 3.9683096408843994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.141389846801758 pbc="T T T" -Os -3.88739896 -1.89259458 1.91404164 0.00468975 0.00338794 -0.00215890 -Os -2.06866407 -0.00000056 2.06866455 -0.00544766 -0.00391284 0.00132940 -Au -1.98055565 -1.89259458 0.00719822 0.00075790 0.00052492 0.00082944 -3 -Lattice="-2.476595163345337 0.0 -2.476595163345337 2.476595163345337 -2.476595163345337 -0.0 -3.6679341793060303 -3.6679341793060303 3.6679341793060303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.972857475280762 pbc="T T T" -In -0.09303236 -0.09303236 0.09303236 0.00884268 0.00575703 -0.00533475 -In -1.52672529 -4.00332069 1.52672529 -0.00963479 -0.00532779 0.00656353 -Au -2.04817653 -2.04817653 -0.42841870 0.00079210 -0.00042925 -0.00122880 -3 -Lattice="-3.1272501945495605 -0.0 -3.1272501945495605 3.1272501945495605 -3.1272501945495605 0.0 -4.0568342208862305 -4.0568342208862305 4.0568342208862305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.923582077026367 pbc="T T T" -Sr -0.36690697 -0.36690697 0.36690697 -0.13498339 -0.13358214 0.13631284 -Sr -1.29523087 -4.42248106 1.29523087 0.13272974 0.13071741 -0.13560884 -Au -2.39469409 -2.39469409 -0.73255622 0.00225366 0.00286473 -0.00070399 -2 -Lattice="2.9359166622161865 -0.0 2.9359166622161865 2.9359166622161865 -2.9359166622161865 0.0 3.9255332946777344 0.9896167516708374 -0.9896167516708374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.299984931945801 pbc="T T T" -Au 4.89868212 -0.97314900 0.97314900 0.00224620 -0.00072723 -0.00208014 -I -0.00000117 0.00000090 -0.00000090 -0.00224619 0.00072724 0.00208015 -2 -Lattice="2.9249279499053955 -9.190000014314137e-07 2.9249284267425537 2.9249284267425537 -2.9249279499053955 -9.190000014314137e-07 3.899874687194824 0.9749472141265869 -0.9749458432197571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.728155612945557 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 -0.00164385 -0.00032727 -0.00017539 -Au 4.87486553 -0.97499079 0.97499079 0.00164385 0.00032729 0.00017540 -3 -Lattice="-2.0122079849243164 0.0 -2.0122079849243164 2.0122079849243164 -2.0122079849243164 0.0 -3.97499680519104 -3.97499680519104 3.97499680519104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.397486686706543 pbc="T T T" -Pd -1.97926259 -3.99146986 1.97926259 -0.00133636 -0.00018616 -0.00030309 -Au -2.01711488 -2.01711416 0.00490696 -0.00836852 -0.00983760 0.01059652 -Au -3.95361805 -3.95361757 3.95361805 0.00970489 0.01002376 -0.01029341 -3 -Lattice="2.5338783264160156 -0.0 2.5338783264160156 2.5338783264160156 -0.0 -2.5338783264160156 -2.5338783264160156 4.86530876159668 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.855517387390137 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 -0.00103464 -0.00124647 0.00107837 -Au 2.53387833 1.76892281 0.00000000 -0.00006973 -0.00416847 0.00028030 -Au 0.00000000 3.09638619 0.00000000 0.00110438 0.00541493 -0.00135868 -3 -Lattice="-2.475543260574341 -0.0 -2.475543260574341 2.475543260574341 -2.475543260574341 -0.0 -3.027141809463501 -3.027141809463501 3.027141809463501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.168418884277344 pbc="T T T" -Ge -2.51392889 -0.03838627 -2.43715596 -0.05503169 -0.05801049 0.05254455 -Ge -1.15452683 -3.63007069 1.15452862 0.05370234 0.05446566 -0.05181706 -Au -1.83422780 -1.83422852 -0.64131373 0.00132935 0.00354485 -0.00072748 -3 -Lattice="-2.0152928829193115 -0.0 -2.0152928829193115 2.0152928829193115 -2.0152928829193115 0.0 -3.7300994396209717 -3.7300994396209717 3.7300994396209717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.340260028839111 pbc="T T T" -Zn -1.69054818 -5.72113276 3.70584059 0.00093837 0.00072586 -0.00169978 -Zn -1.83922875 -3.85452056 1.83922815 0.00036349 0.00022880 -0.00095947 -Au -1.91513169 -1.91513050 -0.10016185 -0.00130190 -0.00095466 0.00265925 -3 -Lattice="2.1464312076568604 0.0 2.1464312076568604 2.1464312076568604 -0.0 -2.1464312076568604 -2.1464312076568604 5.662863731384277 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.65273380279541 pbc="T T T" -Ga 2.14643049 1.81398773 0.00000000 0.00019377 -0.00526880 -0.00117801 -Ga -0.00000061 3.84887600 0.00000000 0.00066351 0.00576111 0.00043028 -Au -0.00000061 0.00000000 0.00000000 -0.00085728 -0.00049228 0.00074773 -3 -Lattice="2.6117241382598877 -0.0 2.6117241382598877 2.6117241382598877 0.0 -2.6117241382598877 -2.6117241382598877 4.577836990356445 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.114181518554688 pbc="T T T" -Pm 0.00000000 3.05189204 0.00000000 0.00069076 0.00021817 -0.00015327 -Au 2.61172414 4.60075378 0.00000000 -0.00032253 -0.00061240 0.00114339 -Au 2.61172414 1.50303042 0.00000000 -0.00036824 0.00039422 -0.00099012 -2 -Lattice="2.104649066925049 0.0 2.104649066925049 2.104649066925049 -2.104649066925049 -0.0 4.243325710296631 2.138676643371582 -2.138676643371582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.477927207946777 pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 0.00032083 -0.00183786 0.00081072 -Au 4.22631168 0.01701385 -0.01701385 -0.00032084 0.00183789 -0.00081072 -3 -Lattice="-2.0334272384643555 -0.0 -2.0334272384643555 0.0 -2.8757007122039795 -0.0 -2.431563377380371 1.4378503561019897 4.464990615844727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.30463981628418 pbc="T T T" -Au -2.30848598 -1.43785036 0.27505955 -0.00021809 -0.00382247 0.00371766 -Au -4.32264376 -1.43785036 2.28921747 -0.00172707 -0.00196680 -0.00727253 -N -2.29885125 0.00000000 2.29885221 0.00194520 0.00578928 0.00355485 -3 -Lattice="-3.3165042400360107 0.0 -3.3165042400360107 3.3165042400360107 -3.3165042400360107 0.0 -1.8617136478424072 -1.8617136478424072 1.8617136478424072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.808380126953125 pbc="T T T" -Dy -0.13564181 -3.45214510 0.13564181 0.00022648 -0.00007127 0.00063849 -Au -1.41578841 -1.41578746 -1.90071583 0.00081580 -0.00238817 -0.00153829 -Au -0.31028572 -0.31028479 0.31028572 -0.00104227 0.00245944 0.00089979 -2 -Lattice="2.032745838165283 -0.0 2.032745838165283 2.032745838165283 -2.032745838165283 0.0 3.8604321479797363 1.8276863098144531 -1.8276863098144531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.798447608947754 pbc="T T T" -Zn 0.00000000 0.00000000 0.00000000 -0.00010073 0.00071603 -0.00072192 -Au 3.96296191 -0.10252974 0.10252974 0.00010074 -0.00071603 0.00072192 -2 -Lattice="2.037808418273926 -0.0 2.037808418273926 2.037808418273926 0.0 -2.037808418273926 0.0 4.532577037811279 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.62766695022583 pbc="T T T" -Na 2.03780770 2.26628900 0.00000000 0.00067069 0.00014522 0.00081080 -Au -0.00000058 0.00000037 0.00000000 -0.00067070 -0.00014522 -0.00081081 -2 -Lattice="2.9423086643218994 -9.249999948224286e-07 2.9423091411590576 2.9423091411590576 -2.9423086643218994 -9.249999948224286e-07 3.9230947494506836 0.9807865023612976 -0.9807851314544678" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.315507888793945 pbc="T T T" -Gd 0.00000000 0.00000000 0.00000000 0.00253920 0.00019023 0.00041387 -Au 4.90385628 -0.98076159 0.98076159 -0.00253920 -0.00019023 -0.00041386 -3 -Lattice="-2.7936863899230957 -0.0 -2.7936863899230957 2.7936863899230957 -2.7936863899230957 0.0 -3.741198778152466 -3.741198778152466 3.741198778152466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.30894947052002 pbc="T T T" -Ho -0.23772411 -0.23772411 0.23772411 0.01333640 0.01351882 -0.01312630 -Ho -1.32518005 -4.11886644 1.32518005 -0.01108924 -0.01080873 0.01235675 -Au -2.17829537 -2.17829537 -0.61539114 -0.00224716 -0.00271009 0.00076955 -2 -Lattice="1.900356650352478 0.0 1.900356650352478 1.900356650352478 -0.0 -1.900356650352478 0.0 4.100276947021484 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.641162872314453 pbc="T T T" -V 1.90035617 2.05013824 0.00000000 0.00058740 -0.00101596 0.00051782 -Au 1.90035617 4.10027647 1.90035665 -0.00058740 0.00101596 -0.00051785 -3 -Lattice="2.4915108680725098 -0.0 2.4915108680725098 2.4915108680725098 0.0 -2.4915108680725098 -2.4915108680725098 4.328884601593018 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.370969772338867 pbc="T T T" -Hf 0.00000000 2.88592243 0.00000000 -0.00042299 -0.00032413 0.00190829 -Au 0.00000000 0.01017716 0.00000000 -0.00044277 0.00570685 -0.00009715 -Au 2.49151087 1.43278325 0.00000000 0.00086576 -0.00538269 -0.00181114 -2 -Lattice="2.500903606414795 0.0 2.500903606414795 2.500903606414795 -0.0 -2.500903606414795 0.0 3.5368144512176514 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.499198913574219 pbc="T T T" -Tb 2.50090289 1.76840723 0.00000000 0.00116257 -0.00298451 0.00003166 -Au -0.00000071 0.00000000 0.00000000 -0.00116256 0.00298452 -0.00003165 -3 -Lattice="-2.7118568420410156 0.0 -2.7118568420410156 -0.0 -3.835144519805908 0.0 -3.5781033039093018 1.917572259902954 6.2899603843688965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.988191604614258 pbc="T T T" -Sr -0.38889739 0.00000000 0.38889739 0.06984985 0.00170659 -0.06499396 -Sr -2.90045691 0.00000000 2.90045691 -0.06768319 -0.00216858 0.06405039 -Au -3.00060558 -1.91757226 0.28874871 -0.00216663 0.00046199 0.00094357 -3 -Lattice="2.2144527435302734 -0.0 2.2144527435302734 2.2144527435302734 0.0 -2.2144527435302734 -2.2144527435302734 5.386819362640381 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.230188369750977 pbc="T T T" -P 2.21445227 3.05698347 0.00000000 -0.00213310 0.00118544 0.00375954 -P -0.00000063 2.32983589 0.00000000 0.00246269 -0.00589491 -0.00521735 -Au -0.00000063 0.00000000 0.00000000 -0.00032955 0.00470951 0.00145780 -3 -Lattice="-3.1052613258361816 -0.0 -3.1052613258361816 3.1052613258361816 -3.1052613258361816 -0.0 -3.7547528743743896 -3.7547528743743896 3.7547528743743896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.468361854553223 pbc="T T T" -Au -1.66087914 -1.66087914 -1.44438124 -0.00468463 -0.00171870 -0.00017211 -Au -0.62579191 -0.62579191 0.62579280 0.00339895 0.00197308 0.00168652 -Xe -1.46808124 -4.57334232 1.46808219 0.00128568 -0.00025438 -0.00151441 -3 -Lattice="2.616124153137207 -0.0 2.616124153137207 2.616124153137207 0.0 -2.616124153137207 -2.616124153137207 4.306781768798828 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.075541496276855 pbc="T T T" -Sb 0.00000000 2.87118697 0.00000000 -0.00021921 -0.00047508 -0.00061337 -Au 0.00000000 0.01555053 0.00000000 0.00159841 -0.01898886 0.00035708 -Au 2.61612415 1.42004192 0.00000000 -0.00137920 0.01946395 0.00025629 -3 -Lattice="-1.960860013961792 -0.0 -1.960860013961792 0.0 -3.672041416168213 -0.0 -2.091325044631958 1.8360207080841064 4.05218505859375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.137296676635742 pbc="T T T" -Fe -2.04783726 0.00000000 2.04783726 -0.00179654 -0.00074467 -0.00192742 -Au -2.05766702 -1.83602071 0.09680700 0.01399168 -0.00072000 -0.00834841 -Au -3.99886751 -1.83602071 2.03800750 -0.01219517 0.00146467 0.01027586 -3 -Lattice="-1.9952518939971924 0.0 -1.9952518939971924 -0.0 -4.328930377960205 0.0 -2.5280163288116455 2.1644651889801025 4.523268222808838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.9282865524292 pbc="T T T" -As -0.29470560 0.00000000 0.29470560 0.00334485 -0.00089920 0.00051729 -As -2.05572200 0.00000000 2.05572200 -0.00310440 0.00216960 -0.00109652 -Au -2.17283988 -2.16446519 0.17758782 -0.00024045 -0.00127040 0.00057924 -2 -Lattice="2.450853109359741 0.0 2.450853109359741 2.450853109359741 -2.450853109359741 -0.0 3.7784321308135986 1.3275790214538574 -1.3275790214538574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.3428473472595215 pbc="T T T" -Au 4.34006834 -0.56163597 0.56163597 0.00041748 -0.00242679 0.00370994 -Cl -0.00000064 0.00000109 -0.00000109 -0.00041748 0.00242680 -0.00370995 -2 -Lattice="2.495372772216797 0.0 2.495372772216797 2.495372772216797 0.0 -2.495372772216797 0.0 3.528989553451538 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.223324775695801 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00070051 -0.00073165 0.00044041 -Au 2.49537277 1.76449478 0.00000000 -0.00070052 0.00073166 -0.00044042 -3 -Lattice="-2.6821486949920654 -0.0 -2.6821486949920654 -0.0 -3.793102741241455 0.0 -2.403285503387451 1.8965513706207275 5.0854339599609375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.463287353515625 pbc="T T T" -Ba -2.49623966 0.00000000 2.49623966 0.00075319 -0.00156978 0.00213115 -Au -2.38290262 -1.89655137 -0.29924604 -0.00407229 0.00036659 0.00081827 -Au -0.20629108 0.00000000 0.20629108 0.00331914 0.00120318 -0.00294943 -2 -Lattice="1.979914903640747 -0.0 1.979914903640747 1.979914903640747 -1.979914903640747 0.0 4.021489143371582 2.041574239730835 -2.041574239730835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.70374584197998 pbc="T T T" -Pt 0.00000000 0.00000000 0.00000000 -0.00074306 0.00067169 -0.00042325 -Au 3.99065948 0.03082973 -0.03082973 0.00074305 -0.00067167 0.00042325 -3 -Lattice="1.8808597326278687 -0.0 1.8808597326278687 1.8808597326278687 -0.0 -1.8808597326278687 -1.8808597326278687 4.086498260498047 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.246923446655273 pbc="T T T" -H 1.88085926 1.05061209 0.00000000 0.00076879 -0.00068018 0.00011371 -H -0.00000053 3.03588629 0.00000000 -0.00394226 0.00160876 -0.00154887 -Au -0.00000053 0.00000000 0.00000000 0.00317353 -0.00092847 0.00143518 -3 -Lattice="-2.42110276222229 -0.0 -2.42110276222229 2.42110276222229 -2.42110276222229 0.0 -2.692706346511841 -2.692706346511841 2.692706346511841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.043790817260742 pbc="T T T" -P -2.63184834 -2.63184834 2.63184834 0.00289062 0.00894047 -0.00580063 -P -1.04896224 -3.47006512 1.04896224 -0.00881252 -0.01111250 0.01133046 -Au -1.70460355 -1.70460355 -0.71649933 0.00592184 0.00217207 -0.00552990 -3 -Lattice="-1.9175657033920288 -0.0 -1.9175657033920288 1.9175657033920288 -1.9175657033920288 -0.0 -5.896989345550537 -5.896989345550537 5.896989345550537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.377354145050049 pbc="T T T" -Au -2.60485196 -2.60485172 0.68728685 -0.00177582 -0.00126267 0.00148586 -Ne -5.74069357 -5.74069357 5.74069405 0.00465412 0.00453560 -0.00454752 -Ne -3.44843411 -5.36599970 3.44843459 -0.00287831 -0.00327293 0.00306165 -3 -Lattice="-2.5862514972686768 0.0 -2.5862514972686768 0.0 -3.6575145721435547 -0.0 -1.8974043130874634 1.8287572860717773 4.48365592956543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.513912200927734 pbc="T T T" -Er -2.12701988 0.00000000 2.12701988 0.00161199 -0.00136742 0.00070258 -Au -2.34929514 -1.82875729 -0.23695643 -0.00160858 0.00054523 -0.00009499 -Au -4.49099588 -1.82875729 1.90474451 -0.00000342 0.00082218 -0.00060760 -2 -Lattice="2.0349204540252686 -0.0 2.0349204540252686 2.0349204540252686 0.0 -2.0349204540252686 -0.0 4.094695091247559 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.352296829223633 pbc="T T T" -Ta 2.03491974 2.04734802 0.00000000 0.00100528 -0.00094275 -0.00080346 -Au -0.00000058 0.00000058 0.00000000 -0.00100529 0.00094276 0.00080345 -3 -Lattice="-2.667238473892212 0.0 -2.667238473892212 -0.0 -3.7720446586608887 -0.0 -2.8614017963409424 1.8860223293304443 5.528640270233154" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.937736511230469 pbc="T T T" -Rb -2.79667997 0.00000000 2.79667997 -0.00036854 -0.00168186 -0.00174065 -Au -2.16060615 -1.88602233 -0.50663227 0.00210472 -0.00137927 0.00115071 -Au -0.57135212 0.00000000 0.57135212 -0.00173620 0.00306113 0.00058990 -3 -Lattice="-2.3082361221313477 0.0 -2.3082361221313477 -0.0 -3.264343023300171 0.0 -2.9214107990264893 1.6321715116500854 5.229646682739258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.52181053161621 pbc="T T T" -Zr -0.05651641 0.00000000 0.05651641 0.00569358 -0.00204794 -0.00385138 -Zr -2.66050339 0.00000000 2.66050339 -0.00525871 0.00128018 0.00471977 -Au -2.51262808 -1.63217151 0.20439188 -0.00043487 0.00076776 -0.00086838 -3 -Lattice="2.022745370864868 0.0 2.022745370864868 2.022745370864868 -0.0 -2.022745370864868 -2.022745370864868 5.889378547668457 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.473681449890137 pbc="T T T" -Pd 0.00000000 3.92625308 0.00000000 -0.00014403 -0.00046865 0.00043052 -Au 2.02274537 5.85057402 0.00000000 -0.00039607 -0.01778026 0.00185529 -Au 2.02274537 2.00193214 0.00000000 0.00054009 0.01824892 -0.00228580 -3 -Lattice="1.787947416305542 0.0 1.787947416305542 1.787947416305542 -0.0 -1.787947416305542 -1.787947416305542 4.711610317230225 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.907791137695312 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00014321 -0.00010012 -0.00126354 -C 1.78794742 2.55132723 0.00000000 -0.00102529 0.00664106 0.01162286 -C 0.00000000 2.16028333 0.00000000 0.00116852 -0.00654071 -0.01035932 -3 -Lattice="-1.9495874643325806 -0.0 -1.9495874643325806 0.0 -4.001199722290039 -0.0 -2.0876598358154297 2.0005998611450195 4.037247180938721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.256881713867188 pbc="T T T" -Ir -2.04163551 0.00000000 2.04163551 -0.00298126 -0.00494776 -0.00018749 -Au -2.01748729 -2.00059986 0.06789994 0.03251042 0.00375934 -0.02855420 -Au -4.01537132 -2.00059986 2.06578374 -0.02952918 0.00118842 0.02874179 -3 -Lattice="2.8361315727233887 -0.0 2.8361315727233887 2.8361315727233887 -0.0 -2.8361315727233887 -2.8361315727233887 7.756011009216309 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.341617107391357 pbc="T T T" -K 2.83613086 1.85691845 0.00000000 0.00059168 -0.02372766 -0.00281558 -K -0.00000080 5.89909220 0.00000000 0.00049524 0.02728804 0.00267513 -Au -0.00000080 0.00000000 0.00000000 -0.00108692 -0.00356039 0.00014045 -3 -Lattice="-2.582982063293457 0.0 -2.582982063293457 0.0 -3.652921438217163 -0.0 -1.8900682926177979 1.8264607191085815 4.473050117492676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.40340518951416 pbc="T T T" -Tm -2.12104011 0.00000000 2.12104011 0.00232379 -0.00150829 0.00170502 -Au -2.34591198 -1.82646072 -0.23706993 -0.00334827 0.00144857 0.00321121 -Au -4.47915030 -1.82646072 1.89616811 0.00102447 0.00005971 -0.00491622 -3 -Lattice="-1.9312999248504639 -0.0 -1.9312999248504639 -0.0 -3.348226547241211 0.0 -1.9427118301391602 1.6741132736206055 3.874011754989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.834115982055664 pbc="T T T" -Ni -3.80049801 -1.67411506 1.86919892 -0.01126006 0.00082877 0.01001340 -Ni -2.01242065 -0.00000184 2.01242137 0.01227632 0.00085957 -0.01204050 -Au -1.93510342 -1.67411506 0.00380431 -0.00101624 -0.00168835 0.00202709 -2 -Lattice="2.3498756885528564 0.0 2.3498756885528564 2.3498756885528564 0.0 -2.3498756885528564 0.0 3.323225975036621 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.373095154762268 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00109989 0.00064735 -0.00116434 -Ne 2.34987569 1.66161299 0.00000000 -0.00109984 -0.00064731 0.00116433 -2 -Lattice="2.0124638080596924 0.0 2.0124638080596924 2.0124638080596924 -0.0 -2.0124638080596924 0.0 3.9973816871643066 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.782184600830078 pbc="T T T" -Ti 2.01246333 1.99869108 0.00000000 -0.00006807 0.00008504 -0.00052488 -Au -0.00000057 0.00000030 0.00000000 0.00006807 -0.00008504 0.00052488 -3 -Lattice="-3.3310587406158447 0.0 -3.3310587406158447 3.3310587406158447 -3.3310587406158447 -0.0 -2.20354962348938 -2.20354962348938 2.20354962348938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.627826690673828 pbc="T T T" -Sr -0.35867950 -3.68973732 0.35867950 -0.00103142 -0.00054064 -0.00128766 -Au -1.47761059 -1.47760963 -1.85344827 0.00073797 -0.00050878 -0.00064937 -Au -0.36725771 -0.36725676 0.36725771 0.00029345 0.00104942 0.00193704 -3 -Lattice="-1.912339210510254 0.0 -1.912339210510254 -0.0 -4.639710426330566 0.0 -4.37067985534668 2.319855213165283 6.283019065856934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.883711338043213 pbc="T T T" -Au -1.84476972 -2.31985545 -0.06756811 -0.07000294 -0.00044781 0.06908472 -Au -0.88701493 -0.00000029 0.88701636 0.11568041 -0.00020471 -0.11731920 -Ne -3.55123210 -0.00000029 3.55123353 -0.04567747 0.00065252 0.04823449 -3 -Lattice="-2.118492364883423 0.0 -2.118492364883423 -0.0 -4.005672454833984 0.0 -2.068026304244995 2.002836227416992 4.186518669128418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.460063934326172 pbc="T T T" -Cd -2.08484721 -0.00000101 2.08484936 -0.00090875 0.00256532 0.00016562 -Au -2.10284090 -2.00283718 -0.01564952 -0.01128789 -0.00070665 0.01236140 -Au -4.18534613 -2.00283718 2.06685567 0.01219663 -0.00185867 -0.01252703 -3 -Lattice="-2.989539384841919 0.0 -2.989539384841919 2.989539384841919 -2.989539384841919 0.0 -3.2981059551239014 -3.2981059551239014 3.2981059551239014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.180084228515625 pbc="T T T" -Au -2.09588170 -2.09588170 -0.89365673 0.00011293 0.00089532 -0.00042384 -I -0.19359984 -0.19359984 0.19360068 0.01081580 0.01073959 -0.00505440 -I -1.00862432 -3.99816370 1.00862515 -0.01092873 -0.01163494 0.00547820 -3 -Lattice="-2.5608339309692383 0.0 -2.5608339309692383 0.0 -3.6215620040893555 -0.0 -3.2886085510253906 1.8107810020446777 5.849442481994629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.753732681274414 pbc="T T T" -Ca -0.31602871 0.00000000 0.31602871 -0.00298425 -0.00094900 0.00454151 -Ca -2.72998881 0.00000000 2.72998881 0.00288652 -0.00087740 -0.00553880 -Au -2.80342579 -1.81078100 0.24259184 0.00009773 0.00182639 0.00099728 -2 -Lattice="2.9207234382629395 -9.180000120068144e-07 2.9207239151000977 2.9207239151000977 -2.9207234382629395 -9.180000120068144e-07 3.894315242767334 0.9735922813415527 -0.9735909104347229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.62181282043457 pbc="T T T" -Tm 0.00000000 0.00000000 0.00000000 0.00127379 0.00009091 0.00310202 -Au 4.86788130 -0.97356611 0.97356611 -0.00127379 -0.00009091 -0.00310202 -2 -Lattice="2.935004949569702 -9.220000265486306e-07 2.9350054264068604 2.9350054264068604 -2.935004949569702 -9.220000265486306e-07 3.9133434295654297 0.978338897228241 -0.9783375263214111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9869279861450195 pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 -0.00084046 0.00042560 0.00025478 -Au 4.89167690 -0.97833353 0.97833353 0.00084046 -0.00042559 -0.00025477 -2 -Lattice="2.841756582260132 -0.0 2.841756582260132 2.841756582260132 0.0 -2.841756582260132 0.0 4.018850803375244 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.055925369262695 pbc="T T T" -Rb 2.84175587 2.00942540 0.00000000 -0.00001246 -0.00060854 0.00047619 -Au -0.00000080 0.00000000 0.00000000 0.00001245 0.00060854 -0.00047619 -2 -Lattice="1.9581234455108643 0.0 1.9581234455108643 1.9581234455108643 -1.9581234455108643 -0.0 3.9215176105499268 1.963394284248352 -1.963394284248352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.628351211547852 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 -0.00086377 -0.00350103 -0.00203060 -Au 3.91888237 0.00263543 -0.00263543 0.00086375 0.00350107 0.00203060 -2 -Lattice="2.628385305404663 0.0 2.628385305404663 2.628385305404663 -0.0 -2.628385305404663 0.0 3.7170958518981934 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.434928894042969 pbc="T T T" -La 2.62838459 1.85854793 0.00000000 -0.00055248 -0.00088039 0.00017014 -Au -0.00000074 0.00000000 0.00000000 0.00055247 0.00088040 -0.00017015 -2 -Lattice="2.247055768966675 0.0 2.247055768966675 2.247055768966675 -2.247055768966675 -0.0 3.9218034744262695 1.6747478246688843 -1.6747478246688843" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.348498344421387 pbc="T T T" -Mg 4.49411011 -2.24705505 2.24705505 0.00065852 0.00056390 -0.00431770 -Au 4.20795631 -0.28615332 0.28615332 -0.00065854 -0.00056391 0.00431769 -3 -Lattice="-1.9118599891662598 -0.0 -1.9118599891662598 0.0 -4.036556720733643 -0.0 -2.1309597492218018 2.0182783603668213 4.042819976806641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.4976863861084 pbc="T T T" -Os -2.05792594 0.00000000 2.05792594 -0.00109149 0.00142337 -0.00125166 -Au -2.00955939 -2.01827836 0.09769931 0.01905019 0.00256864 -0.01439264 -Au -4.01815271 -2.01827836 2.10629249 -0.01795869 -0.00399199 0.01564434 -3 -Lattice="-2.6407852172851562 0.0 -2.6407852172851562 2.6407852172851562 -2.6407852172851562 0.0 -2.782430648803711 -2.782430648803711 2.782430648803711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.128406524658203 pbc="T T T" -Au -1.81697452 -1.81697452 -0.82380998 -0.00567055 -0.00882039 0.00705633 -Au -0.13240629 -5.41397715 2.77319241 0.01055573 0.00670078 -0.00693616 -Se -0.97469044 -3.61547565 0.97469115 -0.00488517 0.00211960 -0.00012016 -2 -Lattice="2.198223352432251 -0.0 2.198223352432251 2.198223352432251 -0.0 -2.198223352432251 0.0 3.5033440589904785 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.330547332763672 pbc="T T T" -Ga 2.19822288 1.75167203 0.00000000 0.00094257 -0.00138333 -0.00041204 -Au -0.00000062 0.00000000 0.00000000 -0.00094258 0.00138333 0.00041205 -3 -Lattice="1.9562766551971436 -0.0 1.9562766551971436 1.9562766551971436 -0.0 -1.9562766551971436 -1.9562766551971436 6.061039924621582 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.792593955993652 pbc="T T T" -Li 0.00000000 4.04069376 0.00000000 -0.00113967 0.00050328 -0.00059728 -Au 1.95627666 5.93572474 0.00000000 0.00101957 0.02162796 0.00070831 -Au 1.95627666 2.14566255 0.00000000 0.00012010 -0.02213125 -0.00011102 -3 -Lattice="1.9387609958648682 -0.0 1.9387609958648682 1.9387609958648682 -0.0 -1.9387609958648682 -1.9387609958648682 6.312488555908203 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.970401763916016 pbc="T T T" -Tc 0.00000000 4.20832539 0.00000000 -0.00073456 0.00127589 -0.00077649 -Au 1.93876100 6.23621178 0.00000000 0.00068256 -0.00348763 -0.00185138 -Au 1.93876100 2.18043876 0.00000000 0.00005198 0.00221175 0.00262787 -2 -Lattice="2.1352901458740234 -0.0 2.1352901458740234 2.1352901458740234 -2.1352901458740234 0.0 4.171108245849609 2.035817861557007 -2.035817861557007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.360283851623535 pbc="T T T" -Hg 4.22084427 -0.04973648 0.04973648 0.00003332 0.00120744 -0.00044833 -Au -0.00000007 -0.00000037 0.00000037 -0.00003332 -0.00120746 0.00044833 -3 -Lattice="-2.4322423934936523 -0.0 -2.4322423934936523 0.0 -3.4397103786468506 -0.0 -1.920788049697876 1.7198551893234253 4.353030681610107" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.42526626586914 pbc="T T T" -Nb -4.34886694 -1.71985519 1.91662514 -0.00482199 -0.00127170 0.00559261 -Nb -2.09543490 0.00000000 2.09543562 0.00219392 0.00135059 -0.00489640 -Au -2.26175690 -1.71985519 -0.17048483 0.00262807 -0.00007890 -0.00069622 -3 -Lattice="-2.2190101146698 -0.0 -2.2190101146698 2.2190101146698 -2.2190101146698 -0.0 -2.8720016479492188 -2.8720016479492188 2.8720016479492188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.233963012695312 pbc="T T T" -Au -1.78620589 -1.78620589 -0.43280372 0.00617909 0.00204965 -0.00386897 -Au -2.78280163 -2.78280163 2.78280210 -0.00400935 0.00059956 0.00203972 -O -1.17499864 -3.39400887 1.17499924 -0.00216979 -0.00264925 0.00182927 -2 -Lattice="2.8830671310424805 -9.060000252247846e-07 2.8830676078796387 2.8830676078796387 -2.8830671310424805 -9.060000252247846e-07 3.844092607498169 0.9610257744789124 -0.9610244035720825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.235065460205078 pbc="T T T" -Tl 4.80511284 -0.96102035 0.96102035 -0.00285273 0.00051233 0.00001949 -Au -0.00000082 0.00000082 -0.00000082 0.00285271 -0.00051233 -0.00001948 -3 -Lattice="-2.521636486053467 -0.0 -2.521636486053467 0.0 -3.566124200820923 -0.0 -1.835803747177124 1.7830621004104614 4.35744047164917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.663373947143555 pbc="T T T" -Au -2.29302526 -1.78306210 -0.22861011 -0.00009761 0.00202228 -0.00104783 -S -0.29016635 0.00000000 0.29016742 0.00631744 -0.00315826 -0.00146663 -S -1.77424788 0.00000000 1.77424896 -0.00621980 0.00113598 0.00251448 -3 -Lattice="-2.0033798217773438 -0.0 -2.0033798217773438 2.0033798217773438 -2.0033798217773438 -0.0 -5.969814777374268 -5.969814777374268 5.969814777374268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.487568378448486 pbc="T T T" -Ar -3.31208372 -5.31546259 3.31208372 0.00116271 0.00250753 -0.00173398 -Au -2.40005875 -2.40005803 0.39667910 0.01327707 0.01240601 -0.01420802 -Au -0.25767374 -2.26105261 -1.74570596 -0.01443979 -0.01491353 0.01594204 -3 -Lattice="-2.5630733966827393 -0.0 -2.5630733966827393 2.5630733966827393 -2.5630733966827393 -0.0 -3.31756591796875 -3.31756591796875 3.31756591796875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.253475189208984 pbc="T T T" -Nd -2.40678287 0.15628964 -2.71936250 -0.02415474 -0.02719326 0.02841485 -Nd -1.51364112 -4.07671547 1.51364291 0.02357975 0.02693827 -0.02758690 -Au -1.96021187 -1.96021295 -0.60285974 0.00057500 0.00025497 -0.00082793 -2 -Lattice="2.670382499694824 -0.0 2.670382499694824 2.670382499694824 -2.670382499694824 0.0 3.559751272201538 0.8893687129020691 -0.8893687129020691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.613101959228516 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 -0.00109977 0.00135064 -0.00020184 -Au 4.45025826 -0.89050692 0.89050692 0.00109978 -0.00135064 0.00020184 -3 -Lattice="2.0064330101013184 -0.0 2.0064330101013184 2.0064330101013184 -0.0 -2.0064330101013184 -2.0064330101013184 6.043221950531006 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.58863639831543 pbc="T T T" -Pt 0.00000000 4.02881432 0.00000000 0.00018573 0.00141261 -0.00014131 -Au 2.00643301 6.01395464 0.00000000 -0.00013664 -0.00050659 0.00052056 -Au 2.00643301 2.04367399 0.00000000 -0.00004908 -0.00090601 -0.00037925 -3 -Lattice="-1.8683825731277466 9.999999717180685e-10 -1.8683828115463257 1.2900000001536682e-07 -2.642292022705078 -1.2799999637991277e-07 -2.822512626647949 1.3211464881896973 4.690896034240723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.211544036865234 pbc="T T T" -Co -4.55808163 -1.32114601 2.68970203 0.00394568 0.00065701 -0.00373985 -Co -2.63727903 0.00000055 2.63728285 -0.00311670 -0.00039491 0.00364591 -Au -2.18642521 -1.32114589 0.31804577 -0.00082906 -0.00026214 0.00009388 -3 -Lattice="-2.057080030441284 0.0 -2.057080030441284 0.0 -4.113481521606445 0.0 -1.942266821861267 2.0567407608032227 3.9993467330932617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.431997299194336 pbc="T T T" -Ta -1.98053694 0.00000000 1.98053885 -0.00162939 0.00037019 0.00032791 -Au -2.02685666 -2.05674076 -0.03022145 0.01669481 0.00070683 -0.01171998 -Au -3.99129725 -2.05674076 1.93421912 -0.01506544 -0.00107700 0.01139205 -2 -Lattice="1.9816501140594482 -0.0 1.9816501140594482 1.9816501140594482 -0.0 -1.9816501140594482 0.0 4.050537109375 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.646862030029297 pbc="T T T" -Pt 1.98164952 2.02526855 0.00000000 -0.00082992 -0.00023243 -0.00089283 -Au -0.00000056 0.00000000 0.00000000 0.00082992 0.00023243 0.00089284 -3 -Lattice="2.6017701625823975 0.0 2.6017701625823975 2.6017701625823975 0.0 -2.6017701625823975 -2.6017701625823975 4.461883068084717 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.282444953918457 pbc="T T T" -Y 0.00000000 2.97458768 0.00000000 -0.00027058 -0.00114342 0.00052117 -Au 2.60177016 4.45979595 0.00000000 0.00104600 -0.01055942 0.00103506 -Au 2.60177016 1.48937917 0.00000000 -0.00077545 0.01170282 -0.00155623 -3 -Lattice="-2.308558225631714 0.0 -2.308558225631714 2.308558225631714 -2.308558225631714 0.0 -3.446835517883301 -3.446835517883301 3.446835517883301" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.284921646118164 pbc="T T T" -Au -1.91173255 -1.91173255 -0.39682484 0.03594965 0.03472488 -0.03736063 -Au -0.00673028 -0.00673028 0.00673126 -0.03526809 -0.03528297 0.03699149 -Cl -1.52837002 -3.83692837 1.52837098 -0.00068155 0.00055811 0.00036919 -3 -Lattice="-2.5914342403411865 0.0 -2.5914342403411865 -0.0 -3.664844274520874 0.0 -2.083143472671509 1.832422137260437 4.674577713012695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.562952041625977 pbc="T T T" -Au -2.12653971 -1.83242214 -0.46489394 0.00043113 0.00268358 0.00183202 -Au -0.29546306 0.00000000 0.29546377 0.00312519 -0.00304389 -0.00438678 -Br -2.25257301 0.00000000 2.25257373 -0.00355630 0.00036030 0.00255474 -2 -Lattice="1.917439341545105 -0.0 1.917439341545105 1.917439341545105 0.0 -1.917439341545105 -0.0 3.6612281799316406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.540669441223145 pbc="T T T" -Fe 1.91743886 1.83061469 0.00000000 -0.00158847 -0.00018018 -0.00009531 -Au 3.83487821 0.00000052 0.00000000 0.00158849 0.00018018 0.00009529 -3 -Lattice="-3.2677738666534424 -0.0 -3.2677738666534424 3.2677738666534424 -3.2677738666534424 -0.0 -2.9738757610321045 -2.9738757610321045 2.9738757610321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.04163646697998 pbc="T T T" -Cs -0.89332461 -4.16109753 0.89332461 -0.00266588 -0.00049362 -0.00007982 -Au -1.58490229 -1.58490133 -1.68287146 0.00351712 0.00043319 0.00190827 -Au -0.49564502 -0.49564409 0.49564502 -0.00085124 0.00006042 -0.00182846 -3 -Lattice="-2.6180336475372314 0.0 -2.6180336475372314 -0.0 -3.702460289001465 0.0 -1.678118348121643 1.8512301445007324 4.296152114868164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.2408447265625 pbc="T T T" -Sn -1.99142301 0.00000000 1.99142301 0.00094583 -0.00135522 0.00207551 -Au -2.29604530 -1.85123014 -0.32198831 -0.00063697 -0.00026689 -0.00147775 -Au -0.00868220 0.00000000 0.00868220 -0.00030887 0.00162210 -0.00059775 -3 -Lattice="2.3354873657226562 -0.0 2.3354873657226562 2.3354873657226562 -0.0 -2.3354873657226562 -2.3354873657226562 5.725365161895752 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.017168045043945 pbc="T T T" -Sc 2.33548665 1.70239174 0.00000000 0.00039173 0.00302968 0.00101582 -Sc -0.00000066 4.02297354 0.00000000 -0.00341830 -0.00774685 0.00040450 -Au -0.00000066 0.00000000 0.00000000 0.00302657 0.00471719 -0.00142033 -3 -Lattice="1.9397611618041992 0.0 1.9397611618041992 1.9397611618041992 0.0 -1.9397611618041992 -1.9397611618041992 5.821271896362305 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.526046752929688 pbc="T T T" -Ru 1.93976068 2.09415984 0.00000000 0.00200575 -0.00282887 -0.00170870 -Ru -0.00000055 3.72711229 0.00000000 -0.00216225 0.00241992 0.00227929 -Au -0.00000055 0.00000000 0.00000000 0.00015650 0.00040898 -0.00057058 -3 -Lattice="-2.3163864612579346 -0.0 -2.3163864612579346 2.3163864612579346 -2.3163864612579346 -0.0 -2.603625535964966 -2.603625535964966 2.603625535964966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.323366165161133 pbc="T T T" -Au -1.77510464 -1.77510464 -0.54128104 -0.01081321 -0.00993374 0.01398167 -Au -2.46852541 -2.46852541 2.46852612 0.01447470 0.01151641 -0.01928847 -C -0.96362185 -3.28000832 0.96362251 -0.00366147 -0.00158273 0.00530681 -3 -Lattice="2.1131296157836914 -0.0 2.1131296157836914 2.1131296157836914 -0.0 -2.1131296157836914 -2.1131296157836914 5.5608134269714355 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.122385025024414 pbc="T T T" -Ti 2.11312914 1.86996627 0.00000000 -0.00078686 -0.00065662 -0.00009734 -Ti -0.00000060 3.69084716 0.00000000 -0.00081222 -0.00104550 -0.00163595 -Au -0.00000060 0.00000000 0.00000000 0.00159908 0.00170213 0.00173329 -3 -Lattice="2.618204355239868 -0.0 2.618204355239868 2.618204355239868 -0.0 -2.618204355239868 -2.618204355239868 4.224778175354004 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23809814453125 pbc="T T T" -Sn 0.00000000 2.81651831 0.00000000 0.00020232 0.00072630 0.00208739 -Au 0.00000000 0.01189439 0.00000000 -0.00060979 0.00100720 -0.00079771 -Au 2.61820436 1.39636421 0.00000000 0.00040747 -0.00173352 -0.00128969 -2 -Lattice="1.965875267982483 0.0 1.965875267982483 1.965875267982483 -0.0 -1.965875267982483 -0.0 3.9396872520446777 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.10487174987793 pbc="T T T" -Os 1.96587467 1.96984339 0.00000000 -0.00013128 0.00021134 -0.00268795 -Au -0.00000056 -0.00000028 0.00000000 0.00013124 -0.00021134 0.00268793 -2 -Lattice="2.017807960510254 0.0 2.017807960510254 2.017807960510254 -0.0 -2.017807960510254 -0.0 2.853611707687378 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.536331176757812 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00060660 -0.00312624 0.00045874 -N 2.01780796 1.42680585 0.00000000 0.00060660 0.00312624 -0.00045875 -2 -Lattice="1.9952483177185059 0.0 1.9952483177185059 1.9952483177185059 -0.0 -1.9952483177185059 -0.0 3.8596885204315186 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.6304349899292 pbc="T T T" -Ir 1.99524772 1.92984486 0.00000000 -0.00042870 -0.00605803 -0.00118497 -Au -0.00000056 0.00000056 0.00000000 0.00042871 0.00605803 0.00118501 -3 -Lattice="-2.1048245429992676 -0.0 -2.1048245429992676 2.1048245429992676 -2.1048245429992676 -0.0 -5.640966415405273 -5.640966415405273 5.640966415405273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.888917922973633 pbc="T T T" -Au -2.30911207 -2.30911207 0.20428830 -0.00488700 -0.00384817 0.00293860 -Au -0.27281824 -0.27281824 0.27281883 0.00423872 0.00319311 -0.00237012 -Kr -3.05903625 -5.16386080 3.05903697 0.00064829 0.00065500 -0.00056845 -2 -Lattice="1.9098224639892578 0.0 1.9098224639892578 1.9098224639892578 -1.9098224639892578 -0.0 3.800764799118042 1.8909422159194946 -1.8909422159194946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.097496032714844 pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 0.00147279 -0.00116053 -0.00292346 -Au 3.81020474 -0.00944012 0.00944012 -0.00147279 0.00116055 0.00292347 -3 -Lattice="-2.6629343032836914 -0.0 -2.6629343032836914 0.0 -3.765958070755005 -0.0 -2.1134257316589355 1.8829790353775024 4.776360034942627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.979623317718506 pbc="T T T" -Na -0.09531084 0.00000000 0.09531084 -0.01734454 -0.00048157 0.01691113 -Na -2.20128393 0.00000000 2.20128393 0.01682674 0.00130221 -0.01733911 -Au -2.47976446 -1.88297904 -0.18316975 0.00051780 -0.00082064 0.00042799 -3 -Lattice="-2.6951184272766113 0.0 -2.6951184272766113 2.6951184272766113 -2.6951184272766113 -0.0 -3.694049596786499 -3.694049596786499 3.694049596786499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.762012481689453 pbc="T T T" -Pb -2.28258657 -2.28258657 -0.41253096 0.01654373 0.01568253 -0.01377733 -Pb -3.54118466 -6.23630333 0.84606713 -0.01619770 -0.01411071 0.01252639 -Au -1.56432652 -4.25944471 1.56432724 -0.00034603 -0.00157183 0.00125094 -3 -Lattice="-2.632375717163086 -0.0 -2.632375717163086 2.632375717163086 -2.632375717163086 -0.0 -2.7400028705596924 -2.7400028705596924 2.7400028705596924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.648611068725586 pbc="T T T" -As -2.74355721 -2.74355721 2.74355721 -0.00065453 0.00825710 -0.00464080 -As -0.94565415 -3.57802987 0.94565415 -0.00031530 -0.00565023 0.00768369 -Au -1.79079211 -1.79079211 -0.84158367 0.00096986 -0.00260689 -0.00304287 -3 -Lattice="-1.9811421632766724 -0.0 -1.9811421632766724 1.9811421632766724 -1.9811421632766724 -0.0 -4.028430938720703 -4.028430938720703 4.028430938720703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.025436401367188 pbc="T T T" -Tc -2.02523947 -4.00638103 2.02523947 -0.00134842 -0.00239971 -0.00111952 -Au -2.03936958 -2.03936911 0.05822739 -0.00160942 -0.00184528 0.00485855 -Au -3.99225163 -3.99225116 3.99225163 0.00295782 0.00424498 -0.00373904 -3 -Lattice="-1.9372855424880981 0.0 -1.9372855424880981 1.9372855424880981 -1.9372855424880981 0.0 -5.933599948883057 -5.933599948883057 5.933599948883057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.1397504806518555 pbc="T T T" -Au -2.39389515 -2.39389515 0.45661047 0.00230920 0.00192794 -0.00381444 -Au 1.70755363 -2.16701746 0.22973277 -0.00241649 -0.00177698 0.00392088 -Ne -3.30997086 -5.24725628 3.30997157 0.00010729 -0.00015095 -0.00010645 -3 -Lattice="-2.6986496448516846 0.0 -2.6986496448516846 2.6986496448516846 -2.6986496448516846 -0.0 -3.851879358291626 -3.851879358291626 3.851879358291626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.584412574768066 pbc="T T T" -Dy -0.20406252 -0.20406252 0.20406252 0.00289452 -0.00049949 -0.00128062 -Dy -1.46430624 -4.16295576 1.46430624 -0.00026597 -0.00299635 0.00194153 -Au -2.18350911 -2.18350911 -0.51514047 -0.00262855 0.00349583 -0.00066092 -3 -Lattice="-2.5948288440704346 -0.0 -2.5948288440704346 0.0 -3.669672727584839 -0.0 -1.9042021036148071 1.8348363637924194 4.499031066894531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.781298637390137 pbc="T T T" -Dy -2.13441181 0.00000000 2.13441181 0.00066430 -0.00001147 0.00064296 -Au -2.35520124 -1.83483636 -0.23962775 0.00191218 -0.00344227 -0.00193896 -Au -4.50845146 -1.83483636 1.91362262 -0.00257648 0.00345373 0.00129602 -3 -Lattice="1.9659141302108765 -0.0 1.9659141302108765 1.9659141302108765 0.0 -1.9659141302108765 -1.9659141302108765 5.828671455383301 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.456605911254883 pbc="T T T" -Os 1.96591353 2.09696746 0.00000000 -0.00096715 -0.00858642 0.00372369 -Os -0.00000056 3.73170376 0.00000000 0.00057423 0.00680399 -0.00366618 -Au -0.00000056 0.00000000 0.00000000 0.00039292 0.00178247 -0.00005754 -3 -Lattice="-1.8523130416870117 0.0 -1.8523130416870117 1.8523130416870117 -1.8523130416870117 -0.0 -3.669354200363159 -3.669354200363159 3.669354200363159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.183761596679688 pbc="T T T" -Fe -5.41148615 -3.55917358 1.70686114 -0.01980553 -0.01970597 0.01814014 -Fe -1.93897808 -3.79129171 1.93897915 0.02021314 0.01715010 -0.01867537 -Au -1.84055507 -1.84055555 -0.01175697 -0.00040759 0.00255579 0.00053531 -3 -Lattice="-2.021662473678589 -0.0 -2.021662473678589 2.021662473678589 -2.021662473678589 -0.0 -5.994559288024902 -5.994559288024902 5.994559288024902" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.585498809814453 pbc="T T T" -Au -2.67207384 -2.67207384 0.65041184 -0.00211864 -0.00215527 0.00152514 -Br 1.95029771 -2.09302735 0.07136537 0.04550857 0.04607408 -0.04591608 -Br -3.25112033 -5.27278280 3.25112081 -0.04338993 -0.04391884 0.04439095 -2 -Lattice="2.2007386684417725 0.0 2.2007386684417725 2.2007386684417725 0.0 -2.2007386684417725 0.0 3.302912950515747 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.49628734588623 pbc="T T T" -Al 2.20073795 1.65145648 0.00000000 0.00063718 -0.00080877 0.00007743 -Au -0.00000062 0.00000000 0.00000000 -0.00063718 0.00080877 -0.00007741 -3 -Lattice="-1.9547996520996094 0.0 -1.9547996520996094 0.0 -4.440836429595947 -0.0 -2.137943744659424 2.2204182147979736 4.092743396759033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.662532806396484 pbc="T T T" -Na -2.07689500 0.00000000 2.07689691 -0.00258298 -0.00124467 0.00224392 -Au -1.99104905 -2.22041821 0.03625119 0.01047071 0.00069879 -0.00816019 -Au -0.02479721 0.00000000 0.02479905 -0.00788771 0.00054587 0.00591625 -2 -Lattice="3.0685527324676514 -9.640000371291535e-07 3.0685532093048096 3.0685532093048096 -3.0685527324676514 -9.640000371291535e-07 4.0913848876953125 1.0228327512741089 -1.0228313207626343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.218864440917969 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00123847 -0.00141738 0.00113950 -Au 5.11424541 -1.02286041 1.02286041 -0.00123845 0.00141738 -0.00113948 -3 -Lattice="-2.2565367221832275 0.0 -2.2565367221832275 -0.0 -3.1912264823913574 0.0 -3.365983724594116 1.5956132411956787 5.622520446777344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.870172023773193 pbc="T T T" -Au -2.62635159 -1.59561324 0.36981651 0.00069849 0.00085228 0.00055358 -Cl -0.35987455 0.00000000 0.35987625 0.00437595 -0.00122146 -0.00963441 -Cl -2.63629174 0.00000000 2.63629341 -0.00507444 0.00036913 0.00908086 -3 -Lattice="2.6486926078796387 -0.0 2.6486926078796387 2.6486926078796387 -0.0 -2.6486926078796387 -2.6486926078796387 4.597901344299316 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.216248512268066 pbc="T T T" -Ce 0.00000000 3.06526852 0.00000000 -0.00093435 -0.00275334 -0.00017314 -Au 0.00000000 0.01917214 0.00000000 0.00069697 0.00292038 0.00048929 -Au 2.64869261 1.51346326 0.00000000 0.00023738 -0.00016706 -0.00031614 -2 -Lattice="1.9694623947143555 0.0 1.9694623947143555 1.9694623947143555 -1.9694623947143555 -0.0 4.050237655639648 2.080775499343872 -2.080775499343872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.767065048217773 pbc="T T T" -Mo 0.00000000 0.00000000 0.00000000 0.00036202 0.00019261 -0.00247620 -Au 3.99458122 0.05565655 -0.05565655 -0.00036202 -0.00019260 0.00247620 -3 -Lattice="-2.579359769821167 -0.0 -2.579359769821167 0.0 -3.6477742195129395 -0.0 -1.8841307163238525 1.8238871097564697 4.4634904861450195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.160021781921387 pbc="T T T" -Yb -2.11587286 0.00000000 2.11587286 -0.00038036 0.00063705 0.00326988 -Au -2.34493589 -1.82388711 -0.23442368 0.00659734 -0.00179402 -0.00936042 -Au -4.46616936 -1.82388711 1.88680971 -0.00621698 0.00115694 0.00609056 diff --git a/examples/fine-tuning/options-eval.yaml b/examples/fine-tuning/options-eval.yaml deleted file mode 100644 index 47d29dd61a..0000000000 --- a/examples/fine-tuning/options-eval.yaml +++ /dev/null @@ -1,7 +0,0 @@ -systems: ../0-beginner/ethanol_reduced_100.xyz -targets: - energy: - key: energy - unit: eV - forces: - key: forces diff --git a/examples/fine-tuning/output-ft.xyz b/examples/fine-tuning/output-ft.xyz deleted file mode 100644 index c6bf7ea0be..0000000000 --- a/examples/fine-tuning/output-ft.xyz +++ /dev/null @@ -1,1100 +0,0 @@ -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.296875 pbc="F F F" -H 0.16712676 -1.19985032 0.84958249 -0.34768462 0.93143964 -1.23263550 -H -0.93496192 -0.92263609 -0.68150204 0.69150072 -0.02409494 0.23706463 -H -1.75179350 0.29946017 1.28426456 -0.45814559 -0.05736767 0.45860717 -H -0.20725261 1.35456109 1.05486238 -0.31540418 0.09517035 -0.02042282 -H -1.47331512 1.17441297 -0.27787521 -0.35002947 0.57175308 -0.46441463 -H 1.05895495 -0.40161255 -1.43156576 -0.67217284 -0.53492552 -2.68112016 -C -0.17406277 -0.48797864 0.01855790 -3.93995953 -0.82812601 2.51578140 -C -0.98570275 0.68695664 0.58412528 2.98706865 -1.86519051 -1.15529799 -O 1.06846392 -0.16863939 -0.50269055 2.40482664 1.71134162 2.34243798 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.609375 pbc="F F F" -H 1.18129134 0.88525915 -0.17645317 -2.68012691 -1.83227003 1.08750999 -H 0.17896233 0.92701423 1.19442391 0.00006378 -1.03105617 -0.84359890 -H -0.96660519 1.58609307 -1.40722394 0.45578569 0.17031293 -0.10168538 -H -1.02901304 -0.11620693 -1.33654571 -0.04354860 -2.76466656 -1.95257819 -H -1.95838618 0.69792765 -0.11042000 1.33163846 -0.14860688 -0.52657443 -H 0.22355606 -1.66335166 0.81210607 -3.13283038 -1.75734997 1.37690580 -C 0.22927937 0.34043264 0.22884318 -1.27874339 6.31723499 -2.50829101 -C -0.98169100 0.72626406 -0.70885265 2.02727580 0.03837985 5.68451023 -O 0.71408975 -0.94681150 0.42485929 3.32048559 1.00802231 -2.21619773 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.7421875 pbc="F F F" -H -0.16287301 -0.64302266 -1.31618953 0.18289365 -0.22431231 0.16623947 -H 1.27993143 0.23446093 -0.84324062 0.48386398 -0.04576823 0.24359706 -H -0.15128420 1.86927974 0.33956012 1.11451590 1.54517651 1.39352131 -H -0.73139244 1.33792961 -1.27271819 -0.61369157 0.79050386 -1.11394382 -H -1.58192611 0.89916372 0.35305250 -1.34410703 -0.39184806 0.91699731 -H 0.47292662 -1.91071820 0.44558433 -1.35968435 8.83594513 1.44210136 -C 0.28678676 -0.08054401 -0.47353047 -1.51794267 2.36279941 -2.50970554 -C -0.66671067 1.10165906 -0.21085352 1.86085653 -3.46930552 -1.37413609 -O 0.34024510 -0.87922674 0.65828067 1.19329572 -9.40319061 0.83532888 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.5625 pbc="F F F" -H 0.73682141 0.60933280 1.20367754 -0.16406734 -0.50774550 -0.46292648 -H 0.20738342 -1.18308222 1.05047297 0.19118695 2.43803144 -1.30101085 -H -1.69259262 0.49096048 1.31016600 0.13927446 0.10443789 -0.26687551 -H -1.30606592 1.32318795 -0.23431621 -0.06766778 1.26365817 -0.70306206 -H -1.70920885 -0.40667254 -0.34700012 0.82787633 1.58861530 1.18314350 -H 1.35608721 0.56051379 -0.94232261 -0.87383181 -0.71883404 0.55457133 -C 0.23183474 -0.12985821 0.52582657 -1.13727653 -1.14816654 1.18940699 -C -1.18366456 0.38676775 0.31135696 1.10076141 -3.71372843 -0.42465448 -O 0.86614728 -0.28079090 -0.75703090 -0.01625563 0.69373196 0.23140757 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.75390625 pbc="F F F" -H -0.87935394 -0.15919401 -1.21730030 2.45230031 1.41559601 2.26751328 -H -0.10909584 1.41295636 -0.83407068 0.15342553 -2.89384508 1.30111170 -H -0.93711597 1.02779722 1.56785154 0.51279926 -1.11719394 -1.05010831 -H -2.14823914 -0.25472394 0.62550139 6.06047678 1.87467360 1.21588922 -H -0.83256197 -0.75066757 1.49935627 0.74470448 -0.76800513 0.43103427 -H 1.10102761 -1.19816208 -0.86612535 -0.93457144 1.51903355 1.01219463 -C -0.16215552 0.30163890 -0.42246819 -5.39597178 0.48859659 -0.20652416 -C -1.01965809 0.11629742 0.87294358 -3.43811011 0.11475940 -5.25413370 -O 1.12685263 -0.31875229 -0.38700783 -0.15505368 -0.63361537 0.28302309 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" -H 0.46401241 0.79285848 -1.38125646 -0.73996359 -1.18469644 3.71969986 -H 0.20788686 1.53876960 0.19087164 0.03129752 -2.58706951 -0.81106794 -H -1.77791131 0.57126886 -1.11048698 1.83296108 -2.48733616 3.87453294 -H -1.43207002 -1.09946346 -0.58902216 0.39533311 2.37297678 1.24851227 -H -1.94568193 0.23901528 0.70762861 0.98866034 -0.37734646 -0.54819286 -H 1.07884097 -1.25289726 0.08899116 -0.73230088 -3.24740577 -2.14500737 -C 0.16051447 0.47118190 -0.27603519 -1.89453053 1.45418656 -2.02583194 -C -1.29449856 -0.01470279 -0.19208422 1.43358183 1.28746724 -4.76668119 -O 1.06572139 -0.39251262 0.48328918 -1.31503916 4.76922369 1.45403636 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" -H 0.25646645 -0.70603085 1.24814153 1.40112805 -0.84313434 1.97550213 -H -0.74156523 -1.30415916 0.04132189 -0.62607372 -1.82836485 -0.82085073 -H -1.84240460 0.32768947 1.12246835 0.76725852 0.54576766 -0.44338641 -H -0.47651708 1.63510585 0.74587178 0.38987124 1.04222465 0.35527596 -H -1.64336371 0.94310844 -0.38378704 -0.03548983 0.22892725 -0.21588781 -H 0.96245444 0.67635882 -0.73651159 0.95480323 1.64017820 -0.75084162 -C -0.07542610 -0.45712149 0.25290406 0.00599277 -0.41956770 -0.28634933 -C -0.96684676 0.68763745 0.47179201 -3.23156595 0.80195904 0.60732126 -O 1.00191438 -0.27218050 -0.67238706 0.37407571 -1.16798997 -0.42078340 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.125 pbc="F F F" -H -1.16740370 -0.04642054 -1.04643285 -0.31112427 -0.16715170 -0.28773522 -H -0.41837057 1.37343276 -0.37195045 -0.07235827 2.74295521 -0.64302039 -H -1.21933401 0.63701469 1.72605324 -1.07063949 0.62925303 0.69797730 -H -0.76561308 -1.04364443 1.48839176 -0.53576708 -2.05428433 0.49262416 -H 0.40770981 0.37763062 1.55269790 3.74663067 1.38704824 2.19489932 -H 1.52310145 -0.22711024 -0.23440266 -1.00856709 -0.31034029 -1.68090200 -C -0.40725085 0.31780532 -0.30939537 1.81956506 -4.66306925 4.54995537 -C -0.49867448 -0.02438477 1.23740935 -1.68804133 1.13842201 -7.91684771 -O 0.78332508 -0.28782979 -0.89285743 -0.87969816 1.29716694 2.59304929 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.38671875 pbc="F F F" -H -1.08428407 -0.69356513 -0.54554743 -1.97205019 -2.77081323 -1.01784515 -H -0.78964877 1.07738078 -0.63811547 1.22346187 -2.77100134 0.89562136 -H -1.42217708 0.37218922 1.59026265 -2.98655772 0.57566893 0.65978718 -H -0.31052443 -0.61642474 1.86346364 0.80879712 -2.03633428 0.64504713 -H 0.14669883 0.96785182 1.68382132 1.77382183 1.78483534 0.62583655 -H 1.53006959 0.12554468 -0.63059956 4.43784475 2.92183399 2.82917047 -C -0.39506549 0.04273486 -0.23225658 -3.60053086 6.38515425 -6.29931927 -C -0.44644767 0.21672186 1.17279291 1.27347386 0.34995192 5.79922295 -O 0.75323790 -0.27254370 -0.91542000 -0.95826125 -4.43929577 -4.13752079 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33618.84765625 pbc="F F F" -H 0.26198381 1.46392727 -0.13934629 0.24436840 2.81388474 -0.75553292 -H 1.01269734 0.46978894 1.13741493 0.20929170 0.02951759 0.14804292 -H -1.73269761 0.88549674 1.13283801 3.67843032 -6.87208176 -2.82144189 -H -1.63732576 -0.53755265 -0.24255852 0.57550752 0.38616601 2.14063025 -H -1.20171094 -0.82079589 1.52365041 0.17682794 -0.43889982 0.08741748 -H 0.26375070 0.03176322 -1.59627581 4.82666969 -3.72983551 5.23463154 -C 0.29654172 0.50469100 0.28007993 -6.23288202 -11.29475403 -2.42541862 -C -1.14907515 -0.11796465 0.69799167 4.36075211 10.75592232 -2.10255003 -O 0.83102578 -0.38444224 -0.84862334 -7.83896542 8.35008144 0.49422145 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1171875 pbc="F F F" -H 1.18544424 0.47993553 -0.77193564 2.17156649 -0.04663647 -1.84691656 -H 0.21616322 1.49827003 0.28010052 -0.06675325 0.95988911 0.19060051 -H -1.54437828 0.79530865 -1.46921134 -0.14434324 0.88494068 -0.56633890 -H -0.93680513 -0.97794425 -1.18058586 0.19339824 0.31255192 -0.36233857 -H -1.69286156 -0.21725281 0.02235908 1.69874787 1.16474462 -2.85428333 -H 0.85485768 -0.10103213 1.66994977 -0.21708490 0.98881149 0.36565450 -C 0.31831759 0.49814430 -0.15661292 -1.44922578 -2.16462135 3.26774812 -C -0.96531028 0.09022651 -0.83965904 -1.80784738 -2.62506223 4.41284704 -O 0.60643798 -0.53484958 0.83920366 -0.37845796 0.52538192 -2.60697269 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.85546875 pbc="F F F" -H 0.58942014 0.56850415 1.45765340 -0.04835612 0.41246775 -0.08182752 -H 0.19084583 -0.97177398 1.11895347 -0.01947723 1.20470726 -0.40931511 -H -1.91754603 -0.63864160 0.32633665 -0.48713568 0.19230425 0.06060284 -H -1.74687612 1.20677948 0.04724915 -1.49526787 3.21316671 0.36879641 -H -0.99806798 0.04567495 -1.06048417 -1.41410577 0.44179636 0.15849340 -H 1.44465923 0.56652415 -0.77008480 0.99429321 2.81978798 -0.66270220 -C 0.14530499 0.03149213 0.59344125 -4.59730053 -1.41945708 -3.20647049 -C -1.32273293 0.23833993 -0.01808530 9.28754139 -4.55561543 1.21381128 -O 1.03739238 -0.25161076 -0.50245267 -2.22019053 -2.30915689 2.55861139 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3671875 pbc="F F F" -H -1.43890595 -0.04261626 0.04499329 0.47831377 -0.23226632 -0.29800189 -H -0.27171803 -0.73808193 -1.24139941 0.16436586 -0.02012688 -0.04909626 -H -0.74988008 1.96914649 -0.40386763 -1.32609630 0.98823178 0.03643717 -H 0.84527570 1.63080645 0.40630284 -1.76473534 -0.89895499 -1.77232480 -H 0.72931486 1.31501126 -1.24821329 1.44149566 -0.09903219 -1.91841578 -H -0.25795770 -1.04518569 1.39416111 0.20764872 0.46215463 -0.33547312 -C -0.37672150 -0.16038448 -0.29537192 -3.37310982 -0.34813100 -1.33488584 -C 0.07656428 1.25944448 -0.39901713 2.75303411 1.21787465 4.18630600 -O 0.29732707 -1.01976323 0.58729970 1.41908300 -1.06974971 1.48545468 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.19921875 pbc="F F F" -H -0.48917454 -1.31430459 -0.63255769 -0.04279408 -2.38270092 -0.45017940 -H -0.79148257 0.47502047 -1.23857665 2.39359498 -3.69981194 2.98927546 -H -1.98997390 0.15442517 1.07170773 -0.97655654 -0.25754479 -0.02212115 -H -0.46969858 -0.22659287 1.73313308 0.38132977 -0.73458117 0.98771471 -H -0.69232571 1.32907271 0.98433238 -0.22944243 0.41595778 0.24940303 -H 1.41693759 0.47579589 0.31310838 0.15290356 -0.59900945 -0.77625513 -C -0.27858835 -0.28003755 -0.43222728 -6.41604662 6.43738890 -1.92422366 -C -0.90491611 0.25323355 0.85648638 1.37515461 0.10761064 -1.65157235 -O 1.07837689 -0.03625684 -0.45904917 3.36185741 0.71269071 0.59795856 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.00390625 pbc="F F F" -H -0.57660764 -1.28615212 -0.67026657 0.48601240 1.21646714 0.48379114 -H -0.75700259 0.52706623 -1.19368887 1.08788133 -2.00524259 1.70841420 -H -2.05342436 0.33616307 0.81875616 0.67538410 -0.14107814 0.14585720 -H -0.80510265 -0.44272026 1.68974471 1.18901634 -4.10647774 4.84680367 -H -0.61162323 1.22955155 1.03502202 0.61815304 1.61295223 0.68514425 -H 1.21938944 0.41082615 -1.21379507 0.20461284 1.52444100 -2.19305730 -C -0.29376757 -0.20132971 -0.40779039 -1.19221950 0.14661300 -4.16950321 -C -0.92128670 0.19647111 0.88363361 -2.22167706 3.36323071 -4.63012838 -O 1.13788557 -0.04525437 -0.38655707 -0.84716374 -1.61090577 3.12267923 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12109375 pbc="F F F" -H -1.45666134 0.27539563 -0.23977017 -2.81238508 0.41668689 0.33304352 -H -0.18851714 -0.13814463 -1.42816246 0.11108537 -0.35619903 -1.59313536 -H 1.37903249 0.85525727 -0.02389291 4.22078514 -0.98180556 -0.34395298 -H 0.14404508 2.16390276 -0.55387473 0.43801704 -1.71338451 1.12238646 -H 0.29274240 1.62288308 1.07114100 -0.32860214 0.97779661 2.66412830 -H 0.31242073 -1.01058650 1.09121060 0.83363146 0.26485533 2.41019249 -C -0.40961096 0.09678593 -0.38593292 0.86891782 -6.82947540 1.07785690 -C 0.39610326 1.21004820 0.07991633 -1.42494297 5.24577618 -2.01025939 -O -0.02035437 -1.21855426 0.23497656 -1.90650678 2.97574878 -3.66025996 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" -H -1.40103173 -0.13505770 -0.41215083 -4.83240891 0.15994957 0.52296680 -H -0.27410343 -0.61390245 -1.43780744 0.69781482 -1.74048209 -3.70349240 -H -0.38000351 1.89837229 -1.01944435 0.13622628 -0.26726422 0.33175576 -H 0.02660654 1.71996737 0.73190868 0.08278510 -0.33888721 -0.29458073 -H 1.11514616 1.17495286 -0.68345934 1.64167380 0.02189320 -0.42990041 -H 0.25925905 -1.81175506 0.55349338 -0.13569565 -2.45233202 -1.33221292 -C -0.36176115 -0.23418257 -0.45732576 4.19191933 1.66803241 3.68076658 -C 0.11360337 1.19645298 -0.27366450 -1.67389297 -0.41850197 0.23367064 -O 0.22743806 -0.86311722 0.69159895 -0.10842115 3.36759186 0.99102676 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.32421875 pbc="F F F" -H 0.12549745 -0.81275684 1.31667602 0.13047875 0.04680361 0.65484887 -H -0.43211240 -1.28015578 -0.37668005 0.05301539 -0.18600467 0.15726250 -H -1.95687532 -0.12698744 0.68508166 1.30837715 1.52014685 -0.44069386 -H -1.00999308 1.56854260 0.69893193 0.70078152 0.82898062 0.41746894 -H -1.39264739 0.59538698 -0.77898324 -0.36746958 0.55750889 -2.02108908 -H 1.89682686 -0.56092387 -0.39668989 0.15008307 -0.78923774 0.73344517 -C -0.11985849 -0.45706087 0.29021525 10.06281185 -5.30766010 -2.94092512 -C -1.10381448 0.53410500 0.26175055 -7.30131388 2.79393101 1.70440340 -O 1.09300745 -0.01906781 -0.48670262 -4.73676491 0.53553164 1.73527956 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.08984375 pbc="F F F" -H -0.55100876 0.46864763 1.32674229 0.12886980 0.24026731 1.49449170 -H -1.48063993 -0.09782450 0.03319797 0.31644666 -0.37026680 0.27790004 -H 1.00153518 0.78096861 -0.87854838 3.75974274 -0.98752284 -1.06208742 -H -0.58962625 1.22183335 -1.59806418 0.17295480 0.01595201 0.17970866 -H 0.26847246 2.13686275 -0.26591361 0.21409246 1.13154662 0.61772186 -H 0.52794570 -1.48228931 -0.44396493 1.03178775 -1.89792478 -5.43255520 -C -0.40748036 0.06664690 0.32158297 -3.15057611 3.44065571 -2.21198511 -C 0.04143735 1.14246356 -0.66572517 -3.34814024 -0.95201445 0.30327928 -O 0.32659316 -1.09854233 0.37341666 0.87482232 -0.62069273 5.83352613 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.6328125 pbc="F F F" -H -1.29843020 0.09349653 -0.88897395 1.07739651 0.19056007 0.45090368 -H -0.20631646 1.42827153 -0.37998226 -0.16490173 -0.77929103 -0.35598698 -H -1.28088272 0.61956853 1.67600596 -2.94433355 2.58351326 1.66298151 -H -0.67936277 -1.18203092 1.55888116 0.01860589 2.59623718 -0.68222231 -H 0.42137581 0.27026337 1.64237225 -1.81941366 -0.74258196 0.31115508 -H 1.50165856 -0.25831732 -0.31734824 3.26969051 -0.00512889 2.56191921 -C -0.35239583 0.33550456 -0.29272151 -0.35800678 -2.63625717 7.05767822 -C -0.59609610 -0.05046819 1.27183282 6.78268290 -2.38338256 -9.92921734 -O 0.80910885 -0.27525795 -0.94234145 -5.86172009 1.17633152 -1.07721055 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.37109375 pbc="F F F" -H -0.75846219 -0.56169814 -1.22063255 0.46364880 0.84660822 1.20057523 -H -0.30803147 1.06693804 -1.12660706 -0.02478381 -1.13078964 1.06112003 -H -2.03356838 0.50760913 0.84039348 -1.44621921 0.32361943 -0.42077285 -H -0.88343853 -0.55045128 1.44501543 1.00619555 -7.62452126 4.17707348 -H -0.50618756 1.05407560 1.55373943 1.98722970 2.76730967 2.11183214 -H 1.78728974 0.22241502 -0.66641653 -1.75358737 -0.37511587 0.81232649 -C -0.29512057 0.13737315 -0.46254405 4.08597088 -1.62296057 1.51490843 -C -0.96674252 0.32626507 0.94126081 1.57700849 3.79114747 -10.45716190 -O 1.11746168 -0.45769385 -0.41137609 -5.89546299 3.02470279 0.00010026 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.90234375 pbc="F F F" -H -0.16238759 -0.29204977 -1.54135478 -0.21726635 0.59099501 1.77689576 -H 0.01395808 1.27701700 -0.97584826 -0.35230720 -1.23527753 0.82935876 -H -1.13453579 0.40057608 1.57855725 0.23429029 -0.86010307 -1.99984097 -H -2.24132657 0.38641247 0.39500764 1.14703202 -0.23322731 -0.38294435 -H -1.37281930 -1.13865924 0.88505614 0.50228226 0.25136960 -0.45365858 -H 1.64828968 0.41912824 0.62695152 -2.67798328 -1.96221924 -2.55476737 -C -0.12391654 0.24248832 -0.53370512 0.50806808 -1.76984644 3.52706742 -C -1.23675740 -0.08723224 0.55098224 4.01338768 2.29771900 -1.79609728 -O 1.22606266 -0.18294607 -0.07397582 -3.15750289 2.92058992 1.05398643 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.61328125 pbc="F F F" -H 1.18522012 0.75022686 -0.56905675 -0.70145893 -0.74582988 0.83656663 -H 0.36007804 0.98931378 0.97492576 -0.07486069 0.53679788 0.89988780 -H -1.60870159 -0.21907967 -0.95537585 2.17815614 2.19646573 0.47039798 -H -1.40063167 1.47192204 -0.35662329 -0.47954741 0.66549605 0.54376465 -H -0.53552669 0.83509481 -1.82974923 1.24472129 0.42722097 -3.17461514 -H 1.20629954 -0.87749004 1.28879678 -5.34137249 -0.21409956 -4.50435066 -C 0.35854247 0.33911768 0.11066212 -0.41306436 4.54372978 -4.37278175 -C -0.83230513 0.66430324 -0.83230567 -0.86542225 -4.90058374 4.50453281 -O 0.40556428 -0.93920463 0.63289976 4.45284891 -2.50919676 4.79659700 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.984375 pbc="F F F" -H -0.96895874 -1.15301418 -0.42260045 1.17992616 2.10905290 0.29272479 -H -0.82961071 0.68455696 -0.88079149 -0.23313192 0.81187189 -0.66262013 -H -1.60691571 0.60881203 1.21545899 0.29633522 0.11118935 0.12160505 -H -0.31842718 -0.49409530 1.77308285 0.26394448 0.26858658 -0.14042389 -H 0.06271647 1.27020657 1.35827374 1.77737665 2.15150237 0.29447666 -H 0.94542575 -0.75902021 -1.54296327 -0.65048361 0.12582701 0.64915186 -C -0.43329865 -0.12509464 -0.27172554 -4.29452229 -4.28942108 -3.05161929 -C -0.50242823 0.39572436 1.09704947 -1.96851432 -1.66515219 2.82784653 -O 0.87347472 -0.21317428 -0.71409506 3.62906981 0.37654346 -0.33114153 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.15625 pbc="F F F" -H -0.29628962 -0.32103932 -1.50281620 0.23064882 -0.25323069 -0.06434637 -H -0.24729978 1.33316052 -0.77163368 0.61548173 -1.61773133 -0.04382075 -H -0.87933195 0.41591176 1.54130971 -1.06127679 -1.20772231 -2.04466438 -H -2.11039352 0.32653284 0.27006689 -3.10523868 1.20878065 -1.07805109 -H -1.22548616 -1.06085610 0.99257886 -0.13058177 -2.50415206 0.73515266 -H 1.35120046 0.16748156 0.78340483 0.62196493 1.40042472 3.50801373 -C -0.09294194 0.21072149 -0.53944302 -5.78188705 2.27475190 1.60610080 -C -1.17567503 -0.08729610 0.54222989 6.80268240 3.03276992 0.51753783 -O 1.16695869 -0.14700343 -0.08480363 1.80820560 -2.33389091 -3.13592219 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3359375 pbc="F F F" -H 0.85842335 1.22324252 -0.64460319 -0.25979060 0.03768244 0.29925495 -H -0.56571144 1.37254965 0.55200738 0.35300237 0.19972602 -0.02387118 -H -1.64957333 0.22926788 -1.49773276 0.78301626 -0.32666755 0.34649789 -H -0.22974102 -1.09378541 -1.14870799 -0.82613623 0.07288581 -0.45874363 -H -1.84406853 -0.55146861 -0.20795874 1.08677518 0.13109624 -0.68387860 -H 0.94222301 -1.13518190 0.39994305 0.72602117 -2.65044761 -1.10502684 -C 0.06361980 0.66513759 -0.06713187 -0.82895958 -4.47140837 0.05643636 -C -0.89972144 -0.28371578 -0.78908390 0.68282962 2.00535154 1.72469437 -O 0.78436536 -0.28923795 0.80321926 -1.71675777 5.00178146 -0.15536326 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.06640625 pbc="F F F" -H 0.42029527 0.22366452 1.44236302 -0.07627222 -0.72581840 -1.49261498 -H -0.24677067 -1.20701206 0.73995024 -0.28650674 -2.43447018 0.27625346 -H -1.98016524 0.12836680 0.95041645 0.72770762 0.50931895 -1.13307583 -H -1.00314903 1.55975533 0.29201344 0.11670978 0.94236100 -0.20511776 -H -1.61402631 0.30245927 -0.88922310 0.17034543 0.00272086 -0.28336781 -H 1.89227045 -0.00039372 -0.26726195 2.42331815 1.33263874 1.82234144 -C 0.06867869 -0.22905464 0.44813383 -1.06912732 3.84194565 1.99797082 -C -1.24597704 0.49773687 0.15119752 1.72528958 -2.27112627 1.40586889 -O 1.04321575 -0.26522294 -0.59281331 -3.73146391 -1.19757068 -2.38825822 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.21875 pbc="F F F" -H 0.57753938 -0.26042020 1.41340101 -0.64805347 -0.25326931 -1.08883142 -H -0.27683425 -1.50087607 0.48117980 -0.34794980 -0.74956006 -0.03595861 -H -1.86274266 0.88068789 1.09261739 0.65917557 -0.40575564 -0.22998738 -H -0.58468473 1.52003384 0.06669663 0.45449135 1.18934309 -0.14728594 -H -1.74729121 0.32289174 -0.61050183 1.52859306 0.53362048 2.20337081 -H 1.48275793 -0.91336626 -0.67675930 -0.87364799 0.66085958 0.19056641 -C 0.06372580 -0.45638248 0.41100752 -1.66942835 2.88513350 1.92746520 -C -1.07560325 0.58837265 0.31051540 0.20576012 -3.64836574 -2.17950964 -O 0.91145670 -0.10226297 -0.65294045 0.69105995 -0.21200576 -0.63982916 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.93359375 pbc="F F F" -H -0.25585398 -1.03632641 1.07314396 -0.00602546 0.65227485 -0.74059534 -H -0.77967870 -1.14611816 -0.56945521 -0.45866188 -0.14486629 -0.39140236 -H -1.97674453 0.80225354 0.71465719 -1.41823292 -0.63842380 0.47093177 -H -0.64576894 1.70500934 1.01874352 -0.12045044 -1.73992109 -1.45139003 -H -0.91359609 1.51285481 -0.62021315 0.34901768 0.80883062 -1.89419138 -H 1.16701567 -0.95816040 -1.11972165 -0.72468984 1.64730954 1.71790838 -C -0.26523197 -0.46226433 0.09997404 2.37466955 1.99572182 0.51496106 -C -0.99919581 0.90011054 0.26352081 4.01873112 -2.08701777 1.82194400 -O 1.16362643 -0.38419241 -0.30419451 -4.01435804 -0.49390745 -0.04816604 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.43359375 pbc="F F F" -H 0.20445351 -1.53505337 -0.12321536 0.12152981 -0.05780309 0.14876838 -H 0.41599274 -0.46118268 -1.46591413 -0.09722543 0.06688397 2.14291406 -H -1.18378043 0.99134552 -1.06359684 -0.27841663 -0.40414321 0.78653657 -H -1.84124374 -0.60614139 -0.80138808 -0.84064227 -0.46831751 -0.15380690 -H -1.68752778 0.50120062 0.62117720 -0.75706512 0.52841461 1.41458583 -H 0.56513238 0.02962640 1.36828303 0.09201632 0.01855948 0.96821296 -C 0.13261892 -0.43456978 -0.32241401 4.21123219 -2.22933817 -2.84094810 -C -1.19489312 0.14205341 -0.29432109 -2.44814014 2.34407163 -2.04795170 -O 1.01957810 0.28754804 0.55525231 -0.00328849 0.20167211 -0.41831091 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.30078125 pbc="F F F" -H -1.15255105 -0.80605322 -0.67457312 -0.01699801 0.39702788 0.08776750 -H -0.72916615 0.96278405 -0.73110938 -3.94857502 15.80963516 -6.15552425 -H -1.26416278 0.60009325 1.75935268 -0.68152279 0.34754509 0.07189643 -H -0.25271109 -0.87838936 1.66185737 -0.18262646 0.62253714 -0.35206580 -H 0.40672261 0.71343213 1.53775632 1.62221813 1.18895364 0.48842490 -H 0.80594969 -0.27244100 -1.75085461 -0.10131255 0.47254282 5.50670815 -C -0.51099074 0.08440843 -0.37623459 5.05514431 -16.49248886 9.38342285 -C -0.42901123 0.13832743 1.18980730 -0.69836885 -2.31262350 -4.30372620 -O 0.84330410 -0.18742503 -0.72429711 -1.04795909 -0.03312838 -4.72690344 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.4453125 pbc="F F F" -H 0.28117040 0.48689410 1.44914973 -0.06247500 -0.56024790 -0.88792497 -H -0.44996205 -0.97132635 1.03857696 -0.84903252 -2.36208034 1.21786904 -H -1.83529460 1.21679926 0.50771284 1.34811735 -1.14512062 -1.91607380 -H -0.59785068 1.20040977 -0.86691761 6.09656191 6.77932692 -7.13394117 -H -1.57004511 -0.22645447 -0.79064667 -0.93762749 -0.87698829 -1.02738452 -H 1.53072619 -1.21630752 0.08712911 -1.54101396 2.04720974 -0.95194823 -C -0.03789052 -0.12904899 0.53733647 -1.99703407 4.72340202 -0.78278095 -C -1.14513528 0.62950736 -0.26427460 -3.64664030 -6.79759693 11.28625298 -O 1.05442691 -0.40665731 -0.29475999 1.58914459 -1.80790436 0.19593233 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12109375 pbc="F F F" -H 0.70759362 -0.22505045 1.36650395 0.73773754 0.01404932 0.62103999 -H -0.32090962 -1.56152749 0.50151855 2.11577463 5.06819630 -0.03649223 -H -1.62646937 0.62286812 1.28691816 -2.12651396 -0.21556149 2.78366828 -H -0.47739837 1.63607633 0.43398061 0.19139290 1.00710154 0.40225673 -H -1.48565733 0.61152148 -0.54880685 0.15342802 0.15665992 1.66988659 -H 0.66572851 0.58987671 -1.31679964 0.88475788 -3.09831762 1.49142790 -C 0.11291688 -0.42155442 0.46595931 -2.75312853 -5.03512430 -1.07667625 -C -0.94537801 0.64604902 0.46316415 1.20742047 -0.62005132 -4.75092411 -O 0.78469825 -0.27406678 -0.80605656 -0.41086885 2.72304821 -1.10418701 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0078125 pbc="F F F" -H 0.36418876 1.50456190 -0.23429354 0.69801915 1.17284644 -0.48469138 -H -0.04207305 0.57852268 1.23642313 -0.07811728 0.23054101 3.23068094 -H -1.40144312 -1.00705230 -0.05008134 -0.29464608 -0.91335642 0.33976120 -H -2.30105805 0.59875572 0.04136978 3.30468154 -1.63269520 -0.83649385 -H -1.27712023 -0.11432985 -1.45005703 -0.26652554 0.52887291 3.22126198 -H 1.36141944 -0.63316274 -0.79066598 -0.34556198 0.35568336 0.05944553 -C 0.12351968 0.52936840 0.19523905 -6.91873789 -2.02211499 -4.37532091 -C -1.30288196 0.03852862 -0.28853747 3.16804242 3.29628086 -1.28018761 -O 1.09293020 -0.48483136 0.14861730 0.73284572 -1.01605773 0.12554418 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.10546875 pbc="F F F" -H 0.94871104 1.01927137 -0.39721227 -0.03215727 -0.00481543 -0.17790416 -H -0.35526747 1.28168476 0.74868745 -0.31471953 0.14119983 0.06932880 -H -1.13887060 0.88277948 -1.56589007 -0.23178501 0.49865645 -0.41777843 -H -0.27646637 -0.59700257 -1.64931500 5.05191946 -5.65474415 -5.70148039 -H -1.73773634 -0.36601809 -0.66943944 -3.16003966 -1.52867603 1.51452947 -H 0.90034258 -0.12765154 1.65699685 0.86318296 2.82581663 4.57660770 -C 0.03339877 0.53794837 0.01346894 6.80802059 0.67517340 7.81188107 -C -0.78692800 -0.01136788 -1.00135088 -5.78724098 3.73900986 -0.03588188 -O 0.67014253 -0.52725697 0.85979623 -3.19718027 -0.69162047 -7.63930416 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.890625 pbc="F F F" -H 0.22916575 1.41569042 0.44614145 0.80009651 2.21600056 0.15221745 -H -1.12284422 0.41232899 0.91093326 -0.46033591 0.10303857 -0.03115574 -H -1.10187125 0.81171310 -1.68894887 -1.53301644 1.99181294 -1.29151857 -H 0.46448976 0.13545559 -1.62410295 -0.24199927 0.00313416 -0.42253014 -H -0.96376854 -0.94121331 -0.97089940 -0.24571967 -0.00258893 -0.46940076 -H 1.39545250 -0.09077843 1.34398985 -4.11316824 -2.22261667 -3.49733591 -C -0.23563977 0.46778148 0.22748408 1.29657769 -1.07319927 6.24481630 -C -0.53416508 0.08521438 -1.12589574 1.15473247 -3.82280350 -3.54934072 -O 0.64708698 -0.52504575 0.77415448 3.34283280 2.80722284 2.86424851 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.078125 pbc="F F F" -H -0.73682725 0.55571479 1.26492059 -0.75647235 1.47332966 3.52371979 -H -1.54332459 -0.12344463 -0.17249043 -0.58698714 0.14689712 0.13824335 -H 1.21174181 0.83667338 -0.54035479 -0.21942726 0.81644994 -0.41997385 -H -0.03730540 1.01513660 -1.73960245 -0.44495788 -0.04035727 -1.82434583 -H -0.02866895 2.23016834 -0.39262196 0.34192979 -3.67410564 -0.88737655 -H 0.58475548 -1.33138335 -0.57564455 -1.99866462 1.25609159 10.56123257 -C -0.57441497 0.16182739 0.30095145 8.40778351 -10.27660084 -3.74500322 -C 0.13210376 1.07962012 -0.67352748 0.13219488 2.92150998 3.94974780 -O 0.36660522 -1.13256133 0.41550365 -4.87539911 7.37678480 -11.29624367 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.14453125 pbc="F F F" -H 0.32139108 -0.95888156 1.21450186 0.48096207 -0.69982970 1.57707274 -H -0.39804986 -1.37739444 -0.41399473 -0.48110554 -0.98531055 -0.52267611 -H -2.00497770 0.14030634 0.84993494 2.22796822 1.14635718 -1.52685690 -H -0.73508245 1.48899257 0.87678057 -1.01044464 -2.08952713 -1.51304257 -H -1.32684398 0.85840696 -0.79243344 -0.13684396 0.06569362 0.20989396 -H 1.63384819 0.32923028 0.09341360 3.36955333 2.10462213 3.97113490 -C -0.09571760 -0.59442294 0.28625640 3.56216335 4.58542061 -4.16246748 -C -1.06952918 0.55295402 0.25207269 -0.90293241 0.30965579 3.27971697 -O 1.03279340 0.00075515 -0.51929623 -7.10931969 -4.43708181 -1.31277573 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.13671875 pbc="F F F" -H -1.23230088 -0.52594817 -0.70793939 0.43392330 -0.27681917 0.15080459 -H 0.41058499 -0.21906830 -1.43216097 -0.87210459 -0.52648318 0.95765209 -H -0.92515790 1.57437003 0.73965973 0.69535482 0.11960447 -0.38940090 -H 0.89952755 1.66259050 0.35145551 -1.01247740 0.22758085 -0.14545923 -H -0.50358069 1.85722530 -0.96413308 0.40919477 0.06252819 1.10209668 -H 1.06998205 -0.60181046 0.69109905 -1.94275594 -2.66810369 -0.05968457 -C -0.19384325 -0.17031370 -0.46934348 0.34866109 7.94677067 -0.30016157 -C -0.12267477 1.35978937 -0.02174776 -0.72309935 -7.02411652 -2.37526464 -O 0.25524592 -1.12910867 0.45194605 2.66330361 2.13903856 1.05941772 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" -H -0.43288380 -0.38977265 -1.45652080 0.21601188 0.36410195 0.40140024 -H -0.03413373 1.24986458 -0.64353704 0.48513955 3.08702946 -0.51504385 -H -1.75877416 -0.89336735 0.80072796 -0.11683016 -0.45648041 -0.09633240 -H -0.59195274 0.05092175 1.63597941 0.04600206 -0.07980724 0.55650342 -H -1.87612832 0.87303221 0.81193322 -0.32311660 0.55354393 -0.08315144 -H 1.30356264 -1.09482408 0.02770553 -0.42858797 -3.71280193 0.99737144 -C -0.15129527 0.21845165 -0.55981994 -3.22836733 -5.76592636 8.59606266 -C -1.18861985 0.04205427 0.73048514 7.18764973 0.74132258 -7.89940166 -O 1.21939266 -0.18279462 -0.20222241 -3.83790112 5.26901770 -1.95740819 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.953125 pbc="F F F" -H 1.13300955 0.46708715 0.76276177 3.36875081 0.22339928 1.14650035 -H -0.69293243 0.74699223 1.08534276 0.30620462 -0.33307630 0.65020758 -H 0.81821704 1.58546543 -1.18012428 2.63934803 1.46659184 -0.95695710 -H -0.41650033 0.35037977 -1.65941322 -0.13111284 -0.38320991 -1.15311217 -H -0.83827835 1.72227383 -0.72785312 -0.93406075 1.02250695 -0.21800539 -H -0.93724251 -1.35253322 0.02550396 2.13660955 0.03228167 0.86670965 -C 0.13193168 0.27056357 0.51267606 -4.44313335 0.24533612 -6.65241146 -C -0.02753328 1.02095842 -0.88691866 -1.19212914 -5.18725681 7.06290531 -O -0.01961037 -1.19137013 0.38764867 -1.75047779 2.91342664 -0.74583626 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0859375 pbc="F F F" -H -1.35410333 0.15580469 -0.56703180 0.00811103 0.09867347 -0.49478555 -H 0.00708233 -0.33904868 -1.52004504 0.63777715 -0.25791880 -1.24229920 -H 1.41723835 1.15369153 0.62089342 -1.59576464 0.17782797 -1.03893507 -H 0.30983561 2.15927219 -0.39181197 -0.13467360 3.63186288 -2.55889082 -H -0.38479862 1.41134012 0.92181057 -0.09674594 0.81441879 0.61434811 -H -0.49144906 -0.97018695 1.16530800 2.92877531 -2.07613325 -5.28551197 -C -0.25569388 0.04113370 -0.51850736 -0.59216559 -3.09195232 2.79960394 -C 0.36085185 1.24940217 0.13458653 2.07206249 -4.08639669 3.49958181 -O -0.04774451 -1.19385588 0.27377376 -3.22737670 4.78961849 3.70688772 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.3984375 pbc="F F F" -H 0.39011398 1.42051613 0.08234655 1.74700761 2.88114023 -0.31210047 -H -0.98318678 0.49512902 1.04312587 0.32513756 0.43035060 -0.17955975 -H -1.52198565 0.49669540 -1.60572958 -0.51069283 0.57079518 -0.04524439 -H 0.03796958 -0.06017435 -1.86905956 -0.48247305 0.16916281 0.36805046 -H -1.14365590 -1.06083190 -0.96041214 -0.22249874 0.10380596 -0.17729640 -H 0.76708996 -1.24367571 0.27008238 0.86624801 3.14780545 2.63789606 -C -0.17745320 0.53985602 0.23570947 -0.20385367 -4.70956135 2.18712664 -C -0.71980190 -0.03127981 -1.03826523 0.82683825 -0.99400991 -1.03787172 -O 0.82808119 -0.38488355 0.79396963 -2.34571266 -1.59948945 -3.44100046 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.36328125 pbc="F F F" -H -0.54345185 0.22554527 -1.35897672 0.27367780 -0.11464736 0.55938125 -H 0.95295197 -0.61634153 -0.99714202 -0.52467048 0.48796505 0.35969940 -H 1.09730756 1.11496437 1.13151896 0.21474755 -0.20652087 0.70461178 -H 1.27167261 1.68991268 -0.49499664 0.78202444 0.34556225 -0.63966608 -H -0.29732364 1.92211413 0.31727564 -1.35328293 0.71250671 0.34476453 -H 0.03565761 -1.70729828 0.60264438 -1.75804746 2.34911394 -0.78344810 -C 0.12377619 -0.05006449 -0.49853149 -1.73470998 -2.86586332 1.01280606 -C 0.53937793 1.23905921 0.17655660 -0.10893594 -2.43114233 -0.33771876 -O -0.65644586 -1.05828607 0.29208407 4.20919704 1.72302592 -1.22043014 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1015625 pbc="F F F" -H 0.63984674 -0.33131149 1.36907017 -0.69006675 0.08384509 -0.65734589 -H -0.25640482 -1.52531207 0.54915756 0.11921325 1.50650167 -0.24018037 -H -1.91048372 0.52203596 0.86645591 -2.71634674 -0.31644309 2.52101469 -H -0.58462781 1.48523593 0.19299345 1.30946350 3.00712657 0.17312936 -H -1.59812438 0.46765384 -0.85814345 -0.41286319 -0.10498179 -0.64052260 -H 1.30631530 -0.90080100 -0.93371820 0.73909223 -4.12045097 -1.85178602 -C 0.00054693 -0.40604901 0.44521937 -0.08333965 -1.05094409 0.53301924 -C -1.13115335 0.58338988 0.14340831 2.98106480 -3.45997882 -1.96799719 -O 1.00009620 -0.11542675 -0.51658571 -1.24621761 4.45532513 2.13066864 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.05078125 pbc="F F F" -H -0.59035480 -0.46227011 -1.39894331 -1.82090044 -0.58509314 -1.95459676 -H 1.04726374 -0.05290144 -1.01756608 0.60613590 0.36981946 -0.82124805 -H -1.26603603 1.10462832 0.58475977 -1.52844167 0.06120341 0.35201818 -H 0.33866802 1.19167972 0.97332639 -1.48905516 1.08815193 -2.01913452 -H -0.34073660 2.25507140 -0.43184218 0.05930112 0.33055037 -0.59138584 -H 0.82391965 -1.62235808 0.06344899 0.00468922 0.06026992 0.19888107 -C 0.03563742 -0.10910228 -0.60103053 1.40649641 0.78664613 2.86481142 -C -0.33422971 1.22385943 0.03106388 3.18452525 -1.96158314 2.64158416 -O 0.22328839 -0.98900843 0.50515991 -0.42275080 -0.14996497 -0.67093003 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.33984375 pbc="F F F" -H -0.42185971 -1.50359035 0.40978828 0.31851760 2.54216313 -1.00104833 -H -0.89638102 -0.60491168 -1.03968883 0.13680929 0.07208705 0.19543660 -H -1.89764643 0.52891791 1.09144390 -0.92627048 -0.64205921 0.27870238 -H -0.26843664 1.13384140 1.50121868 1.28098011 0.25310045 0.97066444 -H -1.13991082 1.63496935 0.19748475 0.55708265 -1.07593489 0.24947363 -H 1.07546389 0.26876372 -1.34163451 -0.74024689 0.01438862 0.65550673 -C -0.30515212 -0.46014291 -0.12058745 1.85235023 -2.04119158 -0.04549375 -C -0.87390566 0.65964717 0.72533715 0.21554950 0.90635729 -2.45353532 -O 1.10862029 -0.24171309 -0.50555515 -2.69477201 -0.02891082 1.15029418 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.85546875 pbc="F F F" -H 0.87223446 1.36938703 -0.08310458 0.21294165 -0.18692288 -0.29482007 -H -0.46767053 1.27049434 0.75172168 -0.63352072 0.37070262 0.62064433 -H -1.19380474 0.88373154 -1.57555652 0.38159299 -0.29652685 0.37705088 -H -0.33382708 -0.84121877 -1.65952849 -0.35330760 1.27901518 1.04902744 -H -1.73941040 -0.66551512 -0.74011976 3.11699057 2.13314819 -0.68295389 -H 0.83915734 -0.31826806 1.66721129 0.38840869 2.28035069 4.95986843 -C 0.09188286 0.60271335 0.10050736 -0.97895503 -3.09870625 -1.80931437 -C -0.79588723 -0.00977168 -1.01990509 -0.42605257 -1.60400462 2.93686152 -O 0.65589797 -0.55222410 0.79346746 -1.70809793 -0.87705547 -7.15636349 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.73828125 pbc="F F F" -H 0.15744247 -0.24862756 -1.46509027 1.19651902 1.41037893 4.87759018 -H 1.41951156 0.54787266 -0.33690888 -0.86878395 -0.33016402 0.37524429 -H -1.75096536 0.86881894 -0.33787742 3.51117778 0.57496130 0.83193183 -H -0.56272149 1.74961913 0.82150006 0.42185330 -0.51098186 0.36642045 -H -0.51855350 1.93730032 -0.90009016 0.48865896 0.70174372 -0.99785042 -H 0.06108690 -1.94015002 -0.04299810 -0.04258052 2.27857161 0.21645093 -C 0.38565862 0.08835367 -0.34745836 0.20156866 -4.60697222 -4.59288263 -C -0.62123573 1.17026114 -0.13897164 -4.70189142 -1.82366204 0.41661480 -O 0.25201762 -1.12856317 0.50763065 -0.20652191 2.30612445 -1.49351978 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.9609375 pbc="F F F" -H -0.63854945 -1.45022774 0.00411815 0.39582497 1.28484392 -0.43410540 -H -1.03935301 -0.01623638 -1.14652491 0.99221861 -0.88119948 1.09546268 -H -1.83337748 0.59750783 1.15624082 0.44364837 -0.04264010 0.14625768 -H 0.06119363 0.35656169 1.70195675 0.09059322 -0.02236544 0.53161216 -H -0.55321401 1.67721236 0.61080897 -0.62394655 -2.99687338 1.48814893 -H 1.04940701 0.26472124 -1.36000192 -0.21291310 2.72949791 -3.76951647 -C -0.39517143 -0.36875522 -0.27953342 -0.48363268 4.40404940 4.66249704 -C -0.72773379 0.56895757 0.96541160 2.19995236 -1.33160114 -8.45267677 -O 1.02899039 -0.24044476 -0.57578099 -2.80174518 -3.14371157 4.73232079 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.76171875 pbc="F F F" -H -0.32874241 -1.31270301 0.58070070 -1.59186518 -2.47822475 1.97026587 -H 0.95377868 -0.90132409 -0.76256764 -2.77123499 0.75095874 2.29716611 -H -0.40323991 0.86868268 -1.40547466 1.01951528 2.21852160 -1.27244174 -H -1.16507232 -0.72983819 -1.68422258 -0.13484350 -0.30922148 -0.28893203 -H -1.84694529 0.33190197 -0.39439589 0.32904440 -0.01509073 -0.01278460 -H 1.34140158 -0.05791176 1.37570333 -3.22525978 2.59682655 -2.51014018 -C 0.10011178 -0.55892438 -0.02060825 9.18307495 2.84650087 0.50486702 -C -0.87370712 0.03547077 -0.92285269 -3.67393327 -0.02560538 -0.43483543 -O 0.67194694 0.50633311 0.85253620 0.86550272 -5.58466530 -0.25316477 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.66015625 pbc="F F F" -H -0.51690483 -1.25939190 -0.53308767 -0.31559825 -0.24671845 -0.12878098 -H -0.74036843 0.38447040 -1.27304351 -1.64133692 2.03232360 -2.92826629 -H -2.01462626 0.23626383 1.01287222 -2.32722425 0.04732371 -0.08966882 -H -0.58935457 -0.38203052 1.69411087 1.85668755 -3.01873326 3.97378635 -H -0.55064023 1.18992579 1.11848211 0.12127073 0.82177156 0.23587503 -H 1.40361905 0.02463999 -1.32756329 -1.15436471 0.03534619 2.79711437 -C -0.35714820 -0.16089480 -0.46433634 8.48077774 -1.76573336 3.18712997 -C -0.93782318 0.17814203 0.88675743 0.89914191 2.55320120 -4.37836933 -O 1.16158581 -0.02525599 -0.36069080 -5.91935349 -0.45878062 -2.66881943 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.4375 pbc="F F F" -H 1.20766413 0.89737993 -0.14991932 1.45298898 0.56589395 -0.40172237 -H -0.04465484 0.91170788 1.20029640 0.15962586 0.35123074 0.88803053 -H -0.93602240 1.59714150 -1.10856366 -0.06988104 0.86173248 -0.44502810 -H -0.88484991 -0.27107394 -1.35925460 -0.23723793 -0.77589953 -1.35007274 -H -1.86188340 0.36432272 -0.19276935 -2.70857453 -0.29681087 1.17860389 -H -0.06826169 -1.52352893 0.49256909 -2.96028709 -2.23213291 0.43363887 -C 0.28306741 0.48177159 0.24196932 -2.38325572 -1.73922396 -0.75780898 -C -0.93113267 0.57435894 -0.67385012 3.60897326 -0.01838103 0.79932958 -O 0.64947921 -0.91741049 0.39462146 3.13764811 3.28359056 -0.34497064 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0390625 pbc="F F F" -H 0.32973212 -0.92617190 1.18425643 -0.22172552 0.24305002 -0.98156595 -H -0.46674961 -1.52154481 -0.22528309 0.16440466 0.23070794 -0.16754186 -H -1.99777329 0.36327013 1.04063463 0.29628441 -0.06423787 -0.30956173 -H -0.78749686 1.45541739 0.70014036 0.95174861 2.55004144 1.19085145 -H -1.39494574 0.91834468 -0.67171758 -0.88842326 1.10450685 -3.50960875 -H 1.66523814 0.34186879 0.10057928 3.78147459 2.81283045 4.85632515 -C -0.04593383 -0.56514823 0.19050504 -3.16607499 3.39919281 1.66544294 -C -1.17151499 0.55454588 0.28905070 4.02635813 -7.14061975 2.13317537 -O 1.08094478 -0.03189909 -0.49410048 -4.94404697 -3.13547158 -4.87751722 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5234375 pbc="F F F" -H 0.08084915 -1.47936654 -0.20012264 0.30177844 -2.47526574 0.59035784 -H 0.58214575 -0.19537333 -1.40734434 -0.23803379 -0.82618058 2.00468278 -H -1.17784607 1.13631725 -0.65841556 -1.06816673 0.70424235 -0.29646757 -H -1.84044647 -0.59426141 -1.07445276 -1.41020727 -0.99594790 -1.16725659 -H -1.63969684 -0.03432003 0.55309409 -3.40972662 -0.64873278 7.23550129 -H 0.76678497 1.13557112 0.55223483 -1.26017594 6.54225540 -0.46169662 -C 0.16165790 -0.42100567 -0.34422484 1.35384572 5.40035534 -0.08711419 -C -1.27553582 0.05281625 -0.39843875 7.01156473 0.84349614 -5.36324787 -O 1.03949511 0.27828437 0.69831759 -1.28087831 -8.54422283 -2.45475841 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0390625 pbc="F F F" -H 0.60349935 -1.14049315 -0.97059363 -0.02689508 -0.78189063 -0.73125124 -H 1.43228078 -0.40233195 0.44204846 -0.85050756 -0.59769326 -1.01801181 -H -0.23021173 1.41539431 0.41400194 1.01487458 0.90893745 -3.63160944 -H 1.13421404 1.54805589 -1.04264522 -0.36484256 0.05503583 -0.20802099 -H -0.51848692 1.11915457 -1.41695857 -1.81030309 0.26419437 -2.41613245 -H -0.51820606 -0.09013560 1.42095399 -0.46177560 0.15119119 2.05596328 -C 0.46824777 -0.37850595 -0.17650671 2.00181365 3.67433667 0.06896758 -C 0.18638143 1.06636775 -0.62167025 1.46981049 -1.98068845 6.42875862 -O -0.61138242 -0.67079437 0.67183852 -0.97217458 -1.69342315 -0.54866374 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.0546875 pbc="F F F" -H -1.04779077 -0.54559326 -0.96381927 0.30336046 0.76390052 0.60003775 -H -0.64160228 1.22134340 -0.63544488 -0.33383006 1.91159129 -0.60474098 -H -1.52218628 0.54375774 1.51258910 -1.65253901 0.57191491 0.20039812 -H -0.42722189 -0.86763215 1.61636066 0.33808205 -2.04276037 0.56664443 -H 0.18993291 0.82533658 1.73002768 -1.08816171 -1.25191438 -0.86968517 -H 0.96421403 -0.59166032 -1.65920115 -1.01805997 -0.37403089 -1.13855124 -C -0.47375873 0.21148290 -0.36846256 7.15911245 -6.00284386 5.02237606 -C -0.57726407 0.12296065 1.23161769 3.39426613 2.88852668 -8.30619240 -O 0.94546700 -0.28804919 -0.74879789 -7.10223055 3.53561640 4.52971268 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.96875 pbc="F F F" -H -1.17828298 -0.24002738 -0.85245150 -1.22030711 -0.45111778 -0.88025123 -H -0.23432235 1.40270519 -0.66432321 -0.44701293 -0.33467898 0.05090793 -H -1.32726085 0.35122100 1.75023186 -3.86472034 1.86988175 2.91531920 -H -0.61249930 -1.07151592 1.12984204 -0.68883115 -3.69295359 0.64590859 -H 0.40239686 0.35283324 1.45649898 1.81043804 0.99354053 2.06101584 -H 1.52721858 -0.22704925 -0.20038374 4.91233301 0.25340176 3.41296911 -C -0.40777805 0.32252824 -0.31305206 1.91102242 1.17630923 -1.83757663 -C -0.55228537 -0.01257047 1.12590981 2.42157245 0.28480378 -2.07462597 -O 0.81028563 -0.26857257 -0.77522928 -4.83449411 -0.09918676 -4.29366684 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.65234375 pbc="F F F" -H 0.18483315 -0.79998571 1.37581789 -0.39822218 1.08146787 -2.83374310 -H -0.28008831 -1.45758688 -0.23968510 0.75024533 2.96439981 1.59107828 -H -1.97765076 -0.01073992 0.70319116 -4.01006794 -2.95769000 2.18690228 -H -1.10855246 1.39996040 0.95666695 0.42845139 0.79428029 0.47125351 -H -1.37644839 0.91102350 -0.81592375 0.11907051 -0.15141472 0.83280993 -H 1.47580159 -0.82991260 -0.94802541 -1.03213918 0.99808466 0.61827123 -C -0.02186530 -0.45663059 0.27594018 -3.15076494 -0.85475063 0.54806638 -C -1.23347747 0.55569202 0.26462618 8.63204670 -1.35420823 -4.10072279 -O 1.13648796 -0.02486450 -0.47081870 -1.33861995 -0.52016890 0.68608439 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0703125 pbc="F F F" -H 0.65778464 0.75044930 1.08283556 0.46164969 0.17865425 -0.00316173 -H 0.26095733 -1.09295344 0.89084709 0.12499861 0.86176032 -0.25919849 -H -1.66381395 0.40649387 1.36441898 -0.76809937 0.00084209 1.85685492 -H -1.38104343 1.36172736 -0.03647131 0.09426995 -0.18941379 -0.25055867 -H -1.85591197 -0.33235022 -0.22644038 -2.15586448 -2.65686774 -2.52347755 -H 1.39557076 -1.02558887 -0.66863447 0.69324595 -2.25864792 0.52811491 -C 0.23451114 -0.05579605 0.46108580 -2.86630344 -0.80193067 0.71679842 -C -1.26955342 0.31101525 0.36781678 6.37158966 1.89263868 0.29995230 -O 0.93988395 -0.19595668 -0.77386427 -1.95548642 2.97296429 -0.36532405 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.0078125 pbc="F F F" -H -0.45993605 0.53402156 1.21825111 0.28310439 1.23344779 3.06650901 -H -1.48280597 -0.18809392 0.15114829 -1.74966311 -0.46714967 -0.43806064 -H 1.17337739 1.41153395 -0.40397170 -0.16290891 -0.44109541 0.08088927 -H 0.20648339 0.70667797 -1.64687109 0.14787111 -1.22278595 -2.38454962 -H -0.42854416 2.13993597 -0.62661880 1.16291678 -2.83438158 0.02301653 -H -0.00176250 -1.78479004 -0.28631827 1.54206097 4.32109642 3.38612556 -C -0.44073403 0.09398310 0.25249502 -2.90236282 -1.25034559 0.18852389 -C 0.12501083 1.09463346 -0.65155941 0.98738939 6.73128557 -0.60802674 -O 0.29951957 -1.06999636 0.40002015 0.69159216 -6.07007170 -3.31442761 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.32421875 pbc="F F F" -H 0.22230434 1.63279831 -0.15974204 -0.12750256 -0.89961928 0.09941439 -H 0.86136681 0.38653415 1.08504486 -0.32314777 0.46553546 -1.13066590 -H -1.60799217 0.41602620 1.42846072 -1.86815464 2.04107714 2.43814564 -H -1.78430521 -0.32706434 -0.07518617 -1.20333910 -0.23387209 -1.32516253 -H -0.65434641 -1.00368667 1.13886285 -0.06888545 -0.83748603 0.46746027 -H 0.38516769 -0.45708898 -1.65801251 -0.43600795 0.48524639 0.73129821 -C 0.20396215 0.52268147 0.16557202 2.31325150 3.26304221 1.29975533 -C -1.03339171 -0.08745732 0.68276143 0.41415727 -2.68134928 -0.91728121 -O 0.78498602 -0.36760870 -0.74768281 1.29962850 -1.60257435 -1.66296411 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.91796875 pbc="F F F" -H -0.66839451 -1.32526028 0.31144014 0.15193719 -0.82945716 0.23972219 -H -0.87718171 -0.32777312 -1.10691547 -0.14295396 -0.29183221 -0.94501132 -H -1.87231135 0.42121702 0.67584252 -1.12161219 0.17131621 0.44885156 -H -0.29697803 0.74370432 1.62179232 0.05892810 0.09043226 0.45510542 -H -0.70437342 1.78936481 0.17239648 -0.28927618 -1.65971327 0.89586645 -H 1.27734375 0.53644168 -0.36421263 1.43754435 1.88363540 -0.15300480 -C -0.33511743 -0.35450369 -0.14110857 0.41156346 -6.55518341 -4.45124674 -C -0.79963523 0.70824522 0.61686915 -2.18129969 8.91062737 3.92953038 -O 1.04972804 -0.38141939 -0.43970183 1.67516923 -1.71982539 -0.41981339 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.328125 pbc="F F F" -H 0.94936466 -0.07328943 -1.28688645 -0.29190832 -0.44440180 0.56406748 -H 1.27900732 0.62100685 0.46435162 -3.04333735 -2.83480597 -3.38385439 -H -1.30689466 0.81313694 -1.10847020 -1.15888000 -0.59258676 -2.21404290 -H -1.54448974 0.86908054 0.44518307 -0.76164287 0.02426345 0.66577208 -H -0.50368422 2.06107283 -0.11290810 2.00002337 8.05367088 1.10243702 -H -0.39195374 -1.00987840 1.22345853 5.16234207 -0.88095051 -6.16619968 -C 0.49536812 0.06768304 -0.25883231 2.69295597 10.74310017 0.25865132 -C -0.71967560 1.07480729 -0.25068209 1.74560690 -9.74421406 0.21112879 -O 0.26399750 -1.06446505 0.40613246 -6.34515953 -4.32407475 8.96203995 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.3671875 pbc="F F F" -H -0.35171014 -1.23860943 0.78162998 -0.34599686 0.90247881 -1.08407092 -H -0.89992207 -1.02311003 -0.84587514 -0.75181139 -0.35223573 -0.81497425 -H -1.89754415 0.72374153 0.53332204 -6.32269096 -0.63183802 0.10330909 -H -0.46503380 0.94976103 1.47013557 1.94075799 0.75268531 4.70193052 -H -0.61124974 1.68462539 -0.21108913 -0.14702645 -0.06105554 0.28656751 -H 1.38375020 -1.13156581 -0.80640858 -0.89908111 1.67307878 0.78403521 -C -0.37693313 -0.48054373 -0.06296617 8.65871620 1.56642473 1.04052973 -C -0.87112123 0.83819431 0.51595408 5.13923883 -1.52878785 -6.01003075 -O 1.11587191 -0.26636687 -0.39812335 -7.27210665 -2.32075071 0.99270433 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.109375 pbc="F F F" -H -1.20407844 -0.20290366 -0.79603624 -0.88107193 -0.53695261 -0.08766225 -H 0.43397889 -0.27202615 -1.43540001 -0.38182342 -0.11415538 0.82996035 -H -0.92860657 1.46455991 0.79329157 1.53834748 -0.14228991 -1.18803132 -H 0.84844530 1.80163693 0.52674693 -2.09612823 -1.18135643 -1.17328632 -H -0.33209759 1.90583551 -0.96052092 0.35358939 -0.27702147 0.81538171 -H 1.11719620 -1.41403484 0.26118848 0.99730670 0.44081426 -0.49156436 -C -0.16735581 -0.13545600 -0.49191698 1.96320963 6.09871101 1.38223517 -C -0.10821734 1.37290263 -0.00393845 0.29946321 -5.54092598 -0.09659338 -O 0.21091472 -1.13587058 0.47371089 -1.79289293 1.25317729 0.00956017 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.703125 pbc="F F F" -H -0.32362112 -0.14867784 -1.44442940 -0.33462277 -1.32324696 -2.73919392 -H -0.20780151 1.30655897 -0.52683109 0.22887538 2.71889949 -0.24305210 -H -1.20843923 0.61122775 1.49191213 0.11866207 -1.51254499 -1.87632585 -H -2.21425056 0.04831469 -0.02989157 0.92546540 -0.17120218 0.46127298 -H -1.14750361 -1.07564795 0.83200109 0.57214344 -3.52465606 1.03502119 -H 1.88812280 0.45175087 -0.12007371 1.93090594 3.70970631 -0.29691374 -C -0.13024573 0.24891722 -0.48168883 2.05005836 -2.34174514 5.28665066 -C -1.23677599 -0.06797044 0.53608209 1.25410843 5.62917900 -1.20837295 -O 1.22860217 -0.21112122 -0.05360185 -6.74559593 -3.18439007 -0.41908655 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" -H -0.26223934 -1.16456175 0.96429271 0.34326613 -0.17421992 -0.94088864 -H 0.67303199 -1.25327516 -0.57727122 1.60440862 -1.75459778 -1.64386237 -H -0.55284941 0.87162542 -1.43118596 -1.16415131 -1.59763277 0.10006207 -H -1.87018061 -0.53204900 -1.19269252 -1.32366085 -1.28065753 -0.90196645 -H -1.49502802 0.57640511 0.12523855 -0.34152177 -1.37464535 -3.03257656 -H 0.35906333 1.30071318 0.69329977 5.81733894 -6.13464165 0.53042138 -C 0.05259300 -0.61427349 0.01767353 1.79704845 5.33939266 5.20409727 -C -1.03021741 0.03379804 -0.78466767 1.62771976 4.53673029 3.31545377 -O 0.93216962 0.44833827 0.66513222 -8.36044693 2.44027209 -2.63074040 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.13671875 pbc="F F F" -H -0.70867413 -1.40105057 0.36126965 -0.08674045 0.24897774 0.02548956 -H -0.84443343 -0.21691877 -1.13109469 -0.61323637 -0.46978158 -0.52869648 -H -1.45680499 0.82080781 1.38907349 -2.40931845 -0.24539703 2.86087370 -H 0.09715190 1.30590200 0.98460507 1.52369380 1.09578264 1.15300000 -H -1.08668125 1.54583621 -0.20493662 -0.64069510 1.12647927 -0.66674984 -H 1.07107162 -0.70961398 -1.22858274 0.18246531 0.02112797 -0.55255526 -C -0.40353262 -0.43389323 -0.15351300 4.41320133 -0.94160044 -0.83647740 -C -0.77760088 0.81788599 0.56113285 1.31525838 -0.38813618 -2.52476239 -O 1.07109416 -0.37308744 -0.31672978 -3.68462801 -0.44745252 1.06987882 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.61328125 pbc="F F F" -H 0.01817897 -1.49328494 -0.05659591 1.31832564 5.78321314 -1.25073791 -H 0.65538251 -0.36167884 -1.32732689 0.51025486 0.30355155 -0.17539853 -H -1.43782163 1.20853281 -0.59925377 0.01098256 0.85509688 -0.10769787 -H -1.65486801 -0.39125618 -1.16463470 -2.52331448 -2.64655519 -4.28220701 -H -1.65917587 -0.14666268 0.55294853 -1.09526742 -0.35038629 2.00770712 -H 1.07995844 1.14972806 0.49569935 -0.63392192 -4.36678076 0.51095051 -C 0.18310152 -0.32337916 -0.32020968 -0.67599773 -10.85238361 -3.70472956 -C -1.20426893 0.12925155 -0.38454741 -1.10963690 4.23091841 2.60938501 -O 0.95541656 0.14781761 0.66130334 4.19857502 7.04332542 4.39272833 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.4453125 pbc="F F F" -H -0.04255421 1.56668818 0.01788702 1.96087813 -6.13385534 1.05780840 -H 1.05471754 0.56116134 1.04669380 -0.62745208 -0.50843620 -0.86614186 -H -1.55880034 0.81087196 1.29496253 -0.27918553 0.12127799 0.28446111 -H -1.58161366 -0.47022325 0.01190296 -3.53026342 -2.28281021 -5.16538954 -H -0.97167671 -1.04636991 1.19406116 0.83299613 -4.87005043 2.31766510 -H 1.59856522 -0.06954515 -1.16356325 0.65012825 0.56138897 0.59423870 -C 0.26468632 0.40615723 0.24422495 -0.84504324 6.57488251 -1.39747334 -C -1.05550230 -0.07565805 0.80595040 4.17695141 6.69130898 1.58763015 -O 0.68818450 -0.33341008 -0.93968254 -2.33900976 -0.15370603 1.58720148 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.77734375 pbc="F F F" -H 0.47758278 0.61857837 -1.24618781 0.84401238 0.13804001 -1.11557376 -H 0.01664029 1.54355824 0.11271945 0.15176901 1.94264615 0.99325597 -H -1.22543061 -1.25839901 -0.46621364 -0.24719433 1.76066315 0.14843258 -H -1.85391831 0.01138291 0.59865588 0.20151384 -0.20440799 -0.39408511 -H -1.65393519 0.58810729 -1.13144588 -0.34259823 -0.37088668 0.03186859 -H 1.94995213 -0.19628181 0.31692055 -4.29604435 -0.57221508 0.50305915 -C 0.17142476 0.53506911 -0.21118893 -5.61725998 -5.48771858 0.00747965 -C -1.27537262 -0.10714728 -0.35671574 6.75564194 1.19132185 1.07500577 -O 0.97287863 -0.40366989 0.54070151 2.55015945 1.60255742 -1.24944282 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.234375 pbc="F F F" -H 0.24758257 -0.92822391 1.25464034 -0.13157859 0.80509210 -1.51995420 -H -0.41986144 -1.27777207 -0.36595082 0.04902595 -0.59455454 -0.57753420 -H -2.00712609 -0.12329668 0.72539151 0.06161833 0.24692698 0.02748534 -H -1.08242631 1.33706737 1.05063272 0.73829961 2.59156752 2.01648211 -H -1.53627825 0.83996123 -0.60546941 -0.55756468 1.01076889 -2.53697348 -H 1.62701762 0.67643887 -0.27870485 0.40092528 2.15002441 1.42836368 -C -0.03179303 -0.46380234 0.23690787 -0.00385725 0.76929712 2.08771014 -C -1.18846011 0.53466594 0.35732582 1.79017401 -4.62380457 -0.00784037 -O 1.11575234 -0.08631387 -0.55826092 -2.34704256 -2.35531783 -0.91773903 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.01953125 pbc="F F F" -H -1.13143122 -0.78159052 -0.66933954 0.20773849 0.97767550 -0.03157318 -H -0.82435703 1.13563550 -0.75330025 0.21319059 -0.97163713 0.28435504 -H -1.40075326 0.32629916 1.67528307 -0.66220385 0.22516488 0.64602429 -H -0.08917021 -0.89786512 1.36175716 0.06765004 -0.32196021 1.08073592 -H 0.34244251 0.81305259 1.59958088 1.43228900 1.44080663 1.03280258 -H 0.64574999 -0.75087041 -1.44186890 -1.01764417 -3.73899269 -4.20920563 -C -0.50973302 0.09957718 -0.36074263 1.27019858 0.13422419 4.38968849 -C -0.40550807 0.14484778 1.20704710 -1.16821885 -1.95042884 -7.44729519 -O 0.84182662 -0.17379744 -0.74695879 -0.34299958 4.20514774 4.25446701 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.25390625 pbc="F F F" -H -0.55503523 1.25074482 0.77258784 -0.03775726 1.87482965 0.90983343 -H -0.91845751 -0.37536076 1.12805080 -0.10229540 -0.35906106 0.79299533 -H -1.86949515 0.47977856 -1.07794178 -0.83280814 0.30442566 -0.17437996 -H -0.14065497 0.50648063 -1.64202893 -0.27683699 0.31805405 -0.78081477 -H -0.74248308 -1.05442584 -1.22555923 -0.65541917 1.17014492 -0.02045618 -H 1.43908560 -0.08066454 -0.28048787 3.50929093 1.43606687 -5.70303249 -C -0.29593113 0.24552613 0.44090691 -1.07989585 -1.27692616 -1.73076034 -C -0.85715353 0.04417224 -0.93890971 1.82756019 -1.90454996 0.45604217 -O 1.04113448 -0.26334199 0.52034479 -2.35183859 -1.56298339 6.25057268 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.30859375 pbc="F F F" -H 0.79839706 -0.02013980 -1.30097580 0.39782780 -0.25025293 -0.42615962 -H 1.48666537 0.69434744 0.21900433 -0.25372174 -0.40071028 -0.34660292 -H -1.59543419 0.39793083 -0.68294728 1.40953648 1.36813927 0.44532764 -H -1.03883982 1.26253366 0.80856633 0.26629150 -0.00953603 -1.91166008 -H -0.60612065 2.04841876 -0.59915233 0.26082724 0.90264964 -0.48447853 -H -0.38577902 -0.88672221 1.20657825 3.30420494 -1.96454740 -4.06283045 -C 0.58048350 0.17473058 -0.23576914 -3.82202053 -0.26382419 1.80644369 -C -0.71361017 1.00579262 -0.25916940 0.51261008 -3.54558325 1.93465745 -O 0.18436360 -1.10657597 0.39353073 -2.07555509 4.16366482 3.04530263 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.80859375 pbc="F F F" -H 0.49078825 -0.96791571 -1.04088557 -0.27883071 0.30145556 0.60901845 -H 1.41182303 -0.49462011 0.26541150 2.30467248 -0.49109417 1.09743559 -H 0.39722344 1.70316470 0.22821823 -0.18619740 -0.55486166 -1.82667446 -H 0.95162618 1.41694629 -1.43920684 1.61844683 0.57630187 -1.68581569 -H -0.74853361 1.10384762 -1.00942445 -5.09362316 0.36182010 -1.87332404 -H -0.56867528 -0.21833080 1.64278841 -0.77948713 -5.32864285 -9.45383263 -C 0.43259934 -0.29110345 -0.12292280 -0.49187511 -3.33009195 -1.40407348 -C 0.24392404 1.04656553 -0.70769185 2.79070377 3.20686960 4.61140966 -O -0.62978148 -0.72742885 0.70878321 0.11619085 5.25824308 9.92585564 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2265625 pbc="F F F" -H 0.49859813 -0.45932370 -1.37894857 -0.26185790 -0.42544913 1.34216928 -H 0.94271082 -1.17711627 0.34546798 -0.67630053 0.23224753 -0.48433974 -H -0.11299770 1.78658581 0.41510767 2.49239707 -1.62997985 -0.51747495 -H 1.23514032 1.04052997 1.23432934 -0.43283316 -0.02520110 -1.22862220 -H 1.42268026 1.39157152 -0.57422441 1.02308559 0.59458131 -1.05787373 -H -1.55034566 0.18404335 -0.14999197 1.94750130 -4.03064537 0.83377850 -C 0.34961507 -0.41842833 -0.24944805 4.73353386 5.94180584 0.15934987 -C 0.76223862 1.04357386 0.19777521 -4.50369024 -4.13447666 1.37083197 -O -0.98817855 -0.64366174 0.04561086 -4.32183647 3.47711706 -0.41781884 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.22265625 pbc="F F F" -H 0.10798294 -1.01824415 0.95314550 1.58590889 -2.82744241 4.22633076 -H -0.78625536 -1.09558618 -0.56296903 -0.41572154 -0.64556271 -0.60040331 -H -1.49128830 1.32317746 -0.32791734 1.70237970 -1.83282948 3.01587963 -H -1.68614542 0.54831725 1.29786742 -1.83822441 -0.81134003 2.06805062 -H -0.24186487 1.54005516 0.84554434 0.98662686 1.40300965 0.85085249 -H 1.28511345 0.61904734 -0.52745336 -0.20436639 -3.05314398 -0.57998919 -C -0.18310437 -0.46986958 0.12398291 -1.95637727 2.32569313 -3.15535569 -C -0.93692654 0.76202345 0.56465316 -0.86256814 1.95171595 -5.99787378 -O 1.01792240 -0.34016716 -0.62268233 1.00234258 3.48989916 0.17250822 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.671875 pbc="F F F" -H 1.26452911 0.98846841 0.02272929 0.54524171 0.65531015 -0.32659805 -H -0.13996787 0.79607749 1.16535187 -1.59285319 1.85305917 3.59896064 -H -1.64944255 1.06161404 -0.33201370 -2.27696419 1.57764697 1.14595914 -H -0.66181016 0.91604763 -1.78647995 0.57377249 1.11221611 -2.15197968 -H -0.95764571 -0.53006238 -0.98011541 -0.33906704 2.66104269 -0.19308016 -H 0.94508404 -1.07166362 1.29742265 -3.00032043 0.83990836 -5.24356079 -C 0.29393744 0.48785290 0.26384723 3.20800853 -4.35001278 -0.90755689 -C -0.78373873 0.58673030 -0.74870378 -0.45240927 -5.41004944 -1.14027178 -O 0.44318128 -0.94288814 0.40260509 3.33459139 1.06087863 5.21812773 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.70703125 pbc="F F F" -H -0.11736089 -1.28249347 0.80036253 -0.43875909 1.24276376 -1.88980365 -H -0.80614871 -0.94471705 -0.91126347 0.42013249 0.17285103 0.45474094 -H -1.91107130 0.64318830 1.15354264 0.09914042 -0.05379742 0.04727210 -H -0.16054371 1.20034182 0.99554086 2.54487324 2.19519901 2.23588538 -H -1.20811892 1.53955460 -0.34999198 0.22210938 -1.39380240 1.85130775 -H 1.66420519 -0.16061258 0.29807547 -0.11199948 0.05311577 -0.27831653 -C -0.24444062 -0.51800913 -0.04047547 -2.04348731 5.43628883 3.86542201 -C -1.00481844 0.80721277 0.53364462 2.00399542 -7.40706635 -7.30424690 -O 1.09770846 -0.27989888 -0.49535254 -2.69600487 -0.24555209 1.01773906 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.23046875 pbc="F F F" -H 0.21366085 1.44388795 0.41498259 0.11938693 -0.57441801 0.62112093 -H 0.07758629 0.00686390 1.51170611 0.15588018 -0.59180814 1.77716398 -H -1.27693391 0.77519697 -1.10269487 -0.84958154 0.49380428 -1.14881372 -H -1.20351803 -0.94012135 -0.87156069 -0.33968666 -2.94864845 -1.49507821 -H -2.14968514 0.32962009 0.24361902 -0.81001091 -0.21495093 0.28653467 -H 1.08192790 -0.05283832 -0.94962567 0.74558175 0.52210236 -3.15679598 -C -0.00527526 0.33689037 0.48572493 -1.64716995 -0.20910051 -4.28186369 -C -1.26545668 -0.01500013 -0.34953946 4.15151119 3.48617721 3.97624826 -O 1.15905631 -0.34017873 -0.05475994 -1.52591133 0.03684251 3.42148352 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.04296875 pbc="F F F" -H 1.19939137 0.60612690 -0.44378665 1.64440310 0.15009253 -0.58325493 -H 0.23565488 1.17764926 0.96966571 0.14550847 -0.84088719 -0.68458325 -H -0.84007525 -0.32318664 -1.43967485 -0.22219755 2.18903852 0.69838703 -H -1.81212831 0.65231854 -0.45649090 -1.03189957 0.16015404 0.51586318 -H -0.62627298 1.60020828 -1.50102794 -0.02023509 -0.61056089 0.58308417 -H -0.19387662 -1.46234047 0.43898192 -7.10657120 -5.05808544 -2.82539272 -C 0.30580345 0.40327165 0.12150545 -0.74619508 -0.26243681 2.54512691 -C -0.78684801 0.66535860 -0.85759151 0.58102101 -2.62656116 -2.23571038 -O 0.48940384 -0.94410771 0.70581114 6.75616598 6.89924622 1.98647952 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.33203125 pbc="F F F" -H -0.12780376 -0.69073582 1.39290583 0.05293081 0.33650038 -1.74817836 -H -0.70513570 -1.30181491 -0.31139439 1.08207512 1.42051065 1.27780187 -H -2.00693536 0.72762829 0.55261672 -1.29028916 -0.16122265 0.50699961 -H -0.70010930 1.74593604 0.67472708 0.59838378 1.04658127 0.64845121 -H -0.97455752 1.15204120 -0.96356696 -0.22869092 0.39049181 -0.02860144 -H 0.97884309 -0.25026563 -1.19869602 -0.76074791 0.78796327 -4.21100235 -C -0.20273270 -0.44872296 0.26294968 -2.04621124 1.30193686 -0.40584463 -C -1.02024996 0.86822689 0.11276854 3.63048553 -4.74153900 -1.10930407 -O 1.14077103 -0.40212861 -0.29128560 -1.03793550 -0.38122222 5.06967783 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.19921875 pbc="F F F" -H -0.20290910 0.38645238 -1.46244097 0.04572506 0.18957579 1.47605252 -H -0.03362699 1.54086936 -0.06965285 0.14907159 0.54338634 0.32627112 -H -0.96741033 -0.31641316 1.59644186 -0.65600622 0.35559714 -4.08748722 -H -2.27625704 0.03668657 0.34594560 -0.11910817 0.34569791 -0.39122698 -H -1.28713083 -1.29729915 0.11967940 0.09699652 -0.31650338 -0.25323859 -H 1.58047342 -0.47358945 -0.90046757 -1.46599507 0.46606374 1.12878597 -C -0.06559603 0.47780716 -0.33780286 -3.52468157 -1.91035879 -0.93345249 -C -1.20672858 -0.24624898 0.43431422 4.25555420 1.00081789 2.86499047 -O 1.15583563 -0.16615722 -0.04911015 1.21844399 -0.67427659 -0.13069451 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1328125 pbc="F F F" -H 0.91244197 0.99991053 0.73176575 -0.90886593 -0.68109053 -0.52765042 -H -0.77515584 0.62214071 1.07571030 -1.32818854 0.43048784 0.94024587 -H -0.34027782 1.91347194 -1.14984214 0.19118753 -2.10524988 0.37700504 -H 0.35712811 0.19129249 -1.81404722 -0.88264424 0.61930293 1.29170060 -H -1.36053073 0.45254761 -1.27932668 0.71898687 -0.07376246 0.25968307 -H 0.15409358 -1.16634929 1.53224921 0.13149694 0.64523768 -2.85857010 -C 0.01255054 0.37770012 0.38719812 2.48669386 -0.16489580 -0.16680545 -C -0.30041802 0.75103939 -1.04467988 0.21016121 0.39074785 -0.71928513 -O 0.28233239 -1.03725147 0.55048817 -0.61882788 0.93922234 1.40367651 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.91015625 pbc="F F F" -H 0.96516812 -0.33228186 -1.28895855 0.04517290 -0.11107188 -0.57891893 -H 1.16606653 0.74165446 0.10405645 1.39041996 0.75830293 0.40107018 -H -0.59194696 1.60894394 -1.22245324 0.58033174 3.27650833 -5.11304569 -H -1.67219210 0.48192069 -0.23891138 -0.38901985 -0.09238523 -0.24411327 -H -0.71586919 1.70119441 0.53590089 -0.17844141 -0.49999690 -0.92203671 -H 0.85357594 -1.64271033 0.49529442 -0.44962239 0.63547248 -0.25493169 -C 0.48782420 0.05380664 -0.36551985 -3.00080085 -2.34713125 3.36269951 -C -0.69488925 1.02053571 -0.38087708 0.92871219 -4.03082228 6.23617363 -O 0.15507822 -0.96779591 0.66206515 1.07324803 2.41112375 -2.88689613 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" -H 0.31816244 0.14452600 1.37647557 0.89542770 0.16869426 0.65473241 -H -0.23831965 -1.35139012 0.55610216 -0.26640183 -2.71701813 0.01586658 -H -1.88750529 0.05489248 0.82359827 0.13899508 0.47311395 -0.68056428 -H -1.08996868 1.61655414 0.51238221 0.27560902 0.71677363 -0.03753999 -H -1.60323930 0.66992581 -0.89396566 0.30831397 -0.04018096 0.01364177 -H 0.89879978 -0.28727642 -1.40954208 -2.04620790 -0.13738501 -4.57358932 -C 0.01193100 -0.32288566 0.43166137 -1.42954862 2.56170607 -0.17886415 -C -1.16713226 0.58135724 0.14491913 -0.24677759 -1.59524083 0.21474062 -O 1.09406924 -0.24750277 -0.49363402 2.37058997 0.56953651 4.57157660 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2734375 pbc="F F F" -H 0.68660885 0.49559763 1.28837276 0.40689486 0.22373441 0.40000117 -H -0.98706412 0.75487256 0.83931172 -1.74742806 0.81612360 0.66776145 -H -0.34891057 1.73289192 -1.07261956 -1.28055882 1.60224342 -0.49482274 -H 1.32444668 1.31833196 -0.87915492 2.06333613 0.81927979 -0.09877989 -H 0.24878167 0.12207148 -1.59131861 -0.06151095 -1.76339054 -2.24922657 -H 0.53472072 -1.56434572 0.44453964 3.57465219 -1.37665713 0.16637932 -C -0.05528554 0.35630235 0.47668388 0.44046980 -6.34891748 -0.50011909 -C 0.32028383 0.90862101 -0.86900246 -0.39997685 -0.62652564 1.97685087 -O -0.29088444 -1.12980807 0.35567576 -2.99587893 6.65410900 0.13195536 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.2890625 pbc="F F F" -H 0.84122097 0.58487809 -1.06724954 -0.05174208 -0.18414026 0.28973407 -H -0.01841708 1.49229193 0.22423053 0.30722931 -0.31713510 -0.20693745 -H -1.67434931 0.47434360 -1.52266598 0.52678299 -0.42311907 0.35756207 -H -1.00431812 -1.21206057 -0.96714193 0.24162935 -1.19050026 -0.35951966 -H -1.86174965 -0.12920724 0.15787154 2.02096391 -0.34019619 -3.27616835 -H 0.48947492 0.03334466 1.61591470 0.69400150 -0.77031910 -1.33844781 -C 0.16868588 0.46786246 -0.17023061 -1.97996914 -0.84671116 -1.02951312 -C -1.11815667 -0.14967249 -0.75779951 0.19137871 2.87519026 5.50396299 -O 0.91607070 -0.31730321 0.79488671 -1.95027459 1.19693112 0.05932724 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.15625 pbc="F F F" -H -0.44728652 0.60284299 1.22761893 -0.00893408 0.60012454 1.16297126 -H -1.36723220 -0.59332013 0.21072909 -0.66882193 -0.49534929 -0.10423762 -H -0.85730404 1.87175918 -0.63465297 0.05319792 -0.21836495 -0.19469376 -H 0.77340764 1.25954711 -0.76504487 0.21681297 0.07679829 -0.37862998 -H -0.65934753 0.53229511 -1.82505310 -0.08720484 -0.37892628 -0.50771010 -H 0.44736433 -1.69245350 0.30811679 -2.78699350 -6.94341564 -2.14239168 -C -0.45757788 0.02310747 0.30806690 0.24091542 -2.70004177 1.69212818 -C -0.28349811 0.92237508 -0.84485084 0.69078279 1.96127570 -1.20838571 -O 0.68921334 -0.83464485 0.49609205 2.35024548 8.09789848 1.68094921 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.1796875 pbc="F F F" -H 1.32841802 0.60740465 0.46938854 -3.55664539 -1.11431766 0.09967633 -H -0.39557299 0.70456243 1.33976007 0.91303521 -0.94399190 -1.50389457 -H -0.14215858 0.36128426 -1.83463037 -1.68624973 2.52789068 4.46827745 -H -1.58449900 0.76534057 -0.74038917 0.90309018 0.00368645 0.03340792 -H -0.12794854 2.04310441 -0.87038398 -1.06343400 -3.23895288 0.13424158 -H 0.80230725 -1.39874303 -0.28180012 1.12169576 -0.17947762 -1.44103336 -C 0.19202305 0.29560998 0.41792962 2.04707646 5.78847599 -0.38286901 -C -0.47082311 0.90932488 -0.81513822 3.01550865 -1.06184685 -2.68139005 -O 0.21675745 -1.09885716 0.41901806 -1.69407606 -1.78146601 1.27358341 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.8125 pbc="F F F" -H 0.53515613 1.44856274 -0.39321142 -3.16436863 -6.78697443 4.90782404 -H 0.05051904 0.93498057 1.25994575 0.07469033 -0.44563448 0.25975883 -H -1.97309482 -0.40521792 0.43981376 -0.86751443 -0.70166487 1.39332128 -H -1.86047494 0.85462427 -0.84318417 0.11200158 -0.30006117 0.15968627 -H -1.09915912 -0.80905598 -0.97679740 -0.46451083 -0.38843840 -0.26394743 -H 1.20517969 -0.63753670 -0.85983819 -0.10267323 0.24547952 2.61971426 -C 0.08839181 0.48271561 0.24974233 -2.06913090 7.10999060 -7.19829798 -C -1.32224679 0.02606908 -0.30368409 6.48241663 2.24291611 0.56845689 -O 1.12412250 -0.46937618 0.12700813 -0.00091088 -0.97561264 -2.44651508 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.18359375 pbc="F F F" -H 0.92428190 -0.10735104 -1.18993652 -0.30525875 -0.17364717 0.30525434 -H 1.16554499 0.84158689 0.41149220 -1.03848720 -1.85937691 -1.26061153 -H -1.44273829 0.86893684 -1.08725214 -1.09503400 -0.65246922 -1.40645909 -H -1.33822823 1.09760463 0.56000686 -2.92309713 0.02632952 3.73088264 -H -0.21399735 2.01352620 -0.26493531 -0.07204190 0.85343742 -0.22782382 -H 0.01260335 -1.06267071 1.30230665 -0.67323160 0.65530539 2.12420821 -C 0.45441097 0.16143377 -0.19756737 6.23403835 1.05146480 0.71634793 -C -0.71126169 1.02660239 -0.28345099 0.04170698 2.23773193 -2.09120607 -O 0.24898311 -1.12199736 0.37800267 -0.16859427 -2.13877559 -1.89059234 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.8359375 pbc="F F F" -H 0.09067214 -0.60372180 -1.25219560 -0.34597754 -1.57541263 -1.84084594 -H 1.42088604 0.20008162 -0.49868277 -1.50203919 -0.75072116 0.53790867 -H -0.30699417 1.65664852 -1.24646235 -0.12566572 1.14466774 -1.23171198 -H -1.62103784 0.92771709 -0.38514778 -1.65491152 -0.04891095 0.19466062 -H -0.02730126 1.87499952 0.45147696 -0.52154648 0.21466592 0.25521052 -H -0.63817215 -1.45237148 0.61663508 1.92371380 0.88925952 0.22844617 -C 0.30854937 -0.08018395 -0.35982025 -0.66303158 8.24140835 -0.70869303 -C -0.58830714 1.24900377 -0.29200858 5.36029959 -6.30776882 1.03900063 -O 0.27811217 -1.04153156 0.63512838 -2.47084165 -1.80718815 1.52602434 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.203125 pbc="F F F" -H 0.68908334 1.36016321 -0.32532719 -1.32721746 -1.82312298 0.97362596 -H -0.51781327 0.94360149 0.95036465 -0.41577709 0.07456058 0.56602752 -H -1.23695958 0.92309296 -1.52914059 0.89221221 -3.01853514 1.62092054 -H -0.33414212 -0.56386900 -1.83414400 -0.80664819 0.43815649 1.43161571 -H -1.80589056 -0.66114938 -0.66458958 0.85053706 0.21559344 0.13393813 -H 1.43801570 -0.75217897 0.31405899 4.35442257 -2.08465576 -4.62554407 -C 0.00822983 0.51094770 0.09216145 1.77976036 2.38750863 -1.84511995 -C -0.89497375 -0.05698301 -0.97189426 -0.08236879 2.12340260 -2.63451004 -O 0.77697664 -0.41961125 0.85500145 -5.24492073 1.68709254 4.37904644 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.55859375 pbc="F F F" -H -0.07358462 -1.41361403 0.76837456 0.82543719 3.63570285 -3.08146429 -H 0.65799212 -0.96276224 -0.85884506 0.54610509 0.03952682 -0.20930058 -H -0.79041332 0.96104932 -1.25512874 0.59653807 1.08322322 -0.62688786 -H -1.72755873 -0.69805503 -1.25084853 1.24697793 1.64299428 1.23492002 -H -1.85703683 0.56278944 0.03888455 -0.03177328 0.14974639 0.41916043 -H 1.35186255 0.04723544 1.30575871 2.18913698 -2.89985275 4.40858936 -C 0.13601933 -0.52326035 -0.00381460 -6.24244356 -6.47634125 0.31235361 -C -1.12277102 0.11752302 -0.67112237 1.35693443 -3.88410878 0.97819763 -O 0.89432633 0.39920068 0.58553505 -0.48691332 6.70910835 -3.43556809 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.609375 pbc="F F F" -H -1.41126001 0.20548540 -0.65762252 1.54642248 -0.40523952 0.41676340 -H 0.16220686 -0.16736737 -1.53210127 -1.21145535 0.41492060 2.98653531 -H 1.38493526 1.19145072 0.13341306 1.37119114 -0.27608129 0.02777293 -H 0.07247864 2.09713674 -0.45356733 -1.38452399 4.45524740 -3.24243069 -H -0.09495670 1.24150884 1.18212354 0.11580980 0.11549932 -0.25868851 -H -0.49664462 -1.90761495 0.40455002 -3.57253003 -3.20114160 -0.03048171 -C -0.29652917 0.02358683 -0.46628591 -1.49284291 -1.41380978 -4.65936232 -C 0.29115254 1.26096022 0.11829686 0.25923240 -4.17498684 4.56848383 -O 0.02811752 -1.13201404 0.31939489 4.36869574 4.48559189 0.19140804 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33620.12890625 pbc="F F F" -H -0.15148827 -1.35035133 0.76135671 0.24622831 -0.55834961 0.30860686 -H -0.80267864 -0.80989528 -0.84154791 -0.20939356 -0.53544700 -0.75839639 -H -2.00591731 0.60652161 0.75241864 -0.56666285 -0.02371976 0.26803645 -H -0.27212241 1.19589520 1.30898750 -0.87419719 0.02881333 -0.53564990 -H -0.96731824 1.41409457 -0.34673324 -0.20512591 3.24129295 -3.92414165 -H 1.71603572 -0.16213205 0.17209864 0.82028449 0.21202397 1.36971927 -C -0.19971547 -0.52890903 0.02669811 -5.40139866 3.77245259 2.93972588 -C -0.94799846 0.79560328 0.48240569 4.27381659 -6.61999702 3.13963127 -O 1.01797938 -0.25663015 -0.49599472 1.91644919 0.48293024 -2.80753207 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-33619.5 pbc="F F F" -H 1.01598990 0.08086265 -1.15841818 -0.26083690 0.21287408 1.22969508 -H 1.21715641 0.75364500 0.62585139 -0.43042439 -0.43066189 -0.77713132 -H -1.48522282 0.55315340 -1.07258546 0.30659741 0.17590153 0.31137520 -H -1.29128170 0.91950756 0.57906133 -1.29430592 0.01536900 2.14413762 -H -0.57219154 2.05329633 -0.80743259 0.03121382 -0.56400192 0.36480469 -H 0.90730023 -1.55654693 0.90237933 -0.76461619 1.47551608 -0.73161274 -C 0.58286500 0.23090702 -0.12661968 -7.33918190 -2.62409043 1.13563871 -C -0.78169644 1.03511560 -0.34571803 7.65733624 -4.09925175 -1.23447704 -O 0.16231921 -1.12713671 0.41324323 2.09421849 5.83834553 -2.44243002 diff --git a/examples/fine-tuning/output-petmad.xyz b/examples/fine-tuning/output-petmad.xyz deleted file mode 100644 index 019ed7fa10..0000000000 --- a/examples/fine-tuning/output-petmad.xyz +++ /dev/null @@ -1,1100 +0,0 @@ -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.25346755981445 pbc="F F F" -H 0.16712676 -1.19985032 0.84958249 -0.95565200 0.25230604 -0.36003804 -H -0.93496192 -0.92263609 -0.68150204 0.64146680 -0.39570162 -0.01337884 -H -1.75179350 0.29946017 1.28426456 0.18894240 0.18646650 -0.06356424 -H -0.20725261 1.35456109 1.05486238 -0.71632636 -0.12281443 -0.03961466 -H -1.47331512 1.17441297 -0.27787521 0.00664788 0.22028923 0.20128220 -H 1.05895495 -0.40161255 -1.43156576 0.13280487 -0.05758861 -0.61574441 -C -0.17406277 -0.48797864 0.01855790 -0.42959568 -0.66910923 1.24275136 -C -0.98570275 0.68695664 0.58412528 1.06363511 -0.03094566 -0.04427189 -O 1.06846392 -0.16863939 -0.50269055 0.06807700 0.61709768 -0.30742145 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.92119598388672 pbc="F F F" -H 1.18129134 0.88525915 -0.17645317 -1.11219037 -0.63319027 0.08816567 -H 0.17896233 0.92701423 1.19442391 -0.38971344 -0.55549395 -0.20049772 -H -0.96660519 1.58609307 -1.40722394 0.43057066 0.11173931 0.57739580 -H -1.02901304 -0.11620693 -1.33654571 -0.32538629 -1.23516822 -1.15957201 -H -1.95838618 0.69792765 -0.11042000 0.83746952 0.22853002 -0.53580713 -H 0.22355606 -1.66335166 0.81210607 -1.10662234 -0.15736210 0.44018921 -C 0.22927937 0.34043264 0.22884318 1.28766346 2.82207441 -0.02709699 -C -0.98169100 0.72626406 -0.70885265 -0.38372892 -0.69556540 1.74933004 -O 0.71408975 -0.94681150 0.42485929 0.76193786 0.11443627 -0.93210715 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.122406005859375 pbc="F F F" -H -0.16287301 -0.64302266 -1.31618953 0.02865160 -0.16482180 -0.05529460 -H 1.27993143 0.23446093 -0.84324062 0.10987121 0.21795289 0.16259451 -H -0.15128420 1.86927974 0.33956012 0.32463977 0.53585857 0.19710597 -H -0.73139244 1.33792961 -1.27271819 -0.76634431 0.90200359 -0.11416516 -H -1.58192611 0.89916372 0.35305250 -0.14219056 -0.34343705 -0.34256524 -H 0.47292662 -1.91071820 0.44558433 -0.24529666 2.58303118 0.30504408 -C 0.28678676 -0.08054401 -0.47353047 -1.00619745 -0.46069285 0.27060884 -C -0.66671067 1.10165906 -0.21085352 1.10425484 -0.61945117 -0.53198338 -O 0.34024510 -0.87922674 0.65828067 0.59261161 -2.65044355 0.10865507 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.326202392578125 pbc="F F F" -H 0.73682141 0.60933280 1.20367754 0.15971965 -0.34494659 -0.25465682 -H 0.20738342 -1.18308222 1.05047297 0.06151841 1.15591061 -0.58847773 -H -1.69259262 0.49096048 1.31016600 0.09994737 -0.11380713 -0.47869268 -H -1.30606592 1.32318795 -0.23431621 0.28215760 0.27422929 -0.05968467 -H -1.70920885 -0.40667254 -0.34700012 0.27536401 0.73362303 0.72579062 -H 1.35608721 0.56051379 -0.94232261 -0.30371118 -0.54372907 0.11425904 -C 0.23183474 -0.12985821 0.52582657 -0.21625865 -0.30456743 -0.14968894 -C -1.18366456 0.38676775 0.31135696 -0.62728852 -1.39528728 0.03185235 -O 0.86614728 -0.28079090 -0.75703090 0.26855114 0.53857452 0.65929890 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.87173843383789 pbc="F F F" -H -0.87935394 -0.15919401 -1.21730030 1.12328458 0.19486715 0.44638044 -H -0.10909584 1.41295636 -0.83407068 0.16409752 -1.36127627 0.96529436 -H -0.93711597 1.02779722 1.56785154 -0.43876505 -0.87474364 -0.72035444 -H -2.14823914 -0.25472394 0.62550139 1.81721926 1.47620320 0.21440050 -H -0.83256197 -0.75066757 1.49935627 0.99007356 -0.39270270 0.10936463 -H 1.10102761 -1.19816208 -0.86612535 -0.11930602 0.93652838 0.46176773 -C -0.16215552 0.30163890 -0.42246819 -1.25760031 -0.25683159 -0.87484527 -C -1.01965809 0.11629742 0.87294358 -1.56388068 0.52731991 -0.17552638 -O 1.12685263 -0.31875229 -0.38700783 -0.71512240 -0.24936453 -0.42648169 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.00226974487305 pbc="F F F" -H 0.46401241 0.79285848 -1.38125646 -0.14591773 -1.04490805 1.33038044 -H 0.20788686 1.53876960 0.19087164 0.06186865 -1.25064909 -0.13292155 -H -1.77791131 0.57126886 -1.11048698 0.37323862 -0.68178654 1.41215682 -H -1.43207002 -1.09946346 -0.58902216 0.24850227 1.05104661 0.81138337 -H -1.94568193 0.23901528 0.70762861 0.84012747 -0.36290705 -0.57918262 -H 1.07884097 -1.25289726 0.08899116 -0.09483282 -0.85034484 -0.51889348 -C 0.16051447 0.47118190 -0.27603519 0.06599575 0.86528909 0.36393967 -C -1.29449856 -0.01470279 -0.19208422 -0.88764572 0.36206609 -2.32706308 -O 1.06572139 -0.39251262 0.48328918 -0.46133643 1.91219378 -0.35979950 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1618766784668 pbc="F F F" -H 0.25646645 -0.70603085 1.24814153 0.79849625 -0.28518754 0.63171506 -H -0.74156523 -1.30415916 0.04132189 0.15114132 -0.34613931 -0.56779683 -H -1.84240460 0.32768947 1.12246835 1.07432771 0.52415240 0.13612358 -H -0.47651708 1.63510585 0.74587178 -0.05626919 -0.05202038 0.38465545 -H -1.64336371 0.94310844 -0.38378704 0.56069970 0.00429132 -0.27898076 -H 0.96245444 0.67635882 -0.73651159 0.38911828 0.84583044 -0.41276199 -C -0.07542610 -0.45712149 0.25290406 -0.04756457 -0.38554519 -0.12919265 -C -0.96684676 0.68763745 0.47179201 -2.05962062 0.33326554 -0.38853627 -O 1.00191438 -0.27218050 -0.67238706 -0.81032902 -0.63864720 0.62477446 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.14991760253906 pbc="F F F" -H -1.16740370 -0.04642054 -1.04643285 -0.11247212 0.01793434 0.65973949 -H -0.41837057 1.37343276 -0.37195045 0.21784210 1.25444007 -0.21040872 -H -1.21933401 0.63701469 1.72605324 -0.39813912 0.08612362 -0.04028550 -H -0.76561308 -1.04364443 1.48839176 0.29508904 -0.38025677 0.06084684 -H 0.40770981 0.37763062 1.55269790 1.82388520 0.12189343 1.02051568 -H 1.52310145 -0.22711024 -0.23440266 -0.51690263 0.01206558 -0.43216184 -C -0.40725085 0.31780532 -0.30939537 0.35816562 -1.99814510 0.18705851 -C -0.49867448 -0.02438477 1.23740935 -1.64187384 0.39663637 -2.02224255 -O 0.78332508 -0.28782979 -0.89285743 -0.02559423 0.48930842 0.77693844 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.88740539550781 pbc="F F F" -H -1.08428407 -0.69356513 -0.54554743 -1.14320183 -0.89125425 -0.37459445 -H -0.78964877 1.07738078 -0.63811547 0.27080971 -1.18675303 0.15206164 -H -1.42217708 0.37218922 1.59026265 -1.34362531 0.77847695 -0.44133988 -H -0.31052443 -0.61642474 1.86346364 0.86019766 -1.13748491 -0.29419398 -H 0.14669883 0.96785182 1.68382132 0.56665105 0.70869583 -0.32819456 -H 1.53006959 0.12554468 -0.63059956 2.06216526 1.42362714 1.16117072 -C -0.39506549 0.04273486 -0.23225658 -0.71766663 2.59997153 -2.19290829 -C -0.44644767 0.21672186 1.17279291 0.35567403 -0.39954224 3.63157725 -O 0.75323790 -0.27254370 -0.91542000 -0.91100436 -1.89573717 -1.31357884 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.77784729003906 pbc="F F F" -H 0.26198381 1.46392727 -0.13934629 -0.31895500 1.52215815 -0.38114724 -H 1.01269734 0.46978894 1.13741493 -0.21983719 -0.07213007 -0.39013228 -H -1.73269761 0.88549674 1.13283801 0.86064667 -2.21300316 -1.03038096 -H -1.63732576 -0.53755265 -0.24255852 0.25412300 0.48569745 0.90020204 -H -1.20171094 -0.82079589 1.52365041 0.39756787 -0.33715639 0.12190582 -H 0.26375070 0.03176322 -1.59627581 1.12560177 -1.00138533 0.92855591 -C 0.29654172 0.50469100 0.28007993 -0.60856414 -3.90816474 0.04908499 -C -1.14907515 -0.11796465 0.69799167 -0.04083240 3.49626255 -0.39169261 -O 0.83102578 -0.38444224 -0.84862334 -1.44975042 2.02772141 0.19360432 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.17949676513672 pbc="F F F" -H 1.18544424 0.47993553 -0.77193564 0.69412702 0.18771636 -0.87095881 -H 0.21616322 1.49827003 0.28010052 0.02455360 0.12743308 0.21959960 -H -1.54437828 0.79530865 -1.46921134 0.45843363 -0.19736135 -0.03889408 -H -0.93680513 -0.97794425 -1.18058586 0.39241296 0.61389118 -0.62770700 -H -1.69286156 -0.21725281 0.02235908 0.60627824 0.89082718 -0.66608596 -H 0.85485768 -0.10103213 1.66994977 0.03664549 0.04265048 0.01037804 -C 0.31831759 0.49814430 -0.15661292 -0.72716939 -0.91630781 0.74278438 -C -0.96531028 0.09022651 -0.83965904 -1.27091157 -1.32642627 1.50368142 -O 0.60643798 -0.53484958 0.83920366 -0.21436994 0.57757723 -0.27279770 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.90565490722656 pbc="F F F" -H 0.58942014 0.56850415 1.45765340 -0.21264660 0.98299551 -0.58034086 -H 0.19084583 -0.97177398 1.11895347 -0.58219695 0.27095634 -0.37394464 -H -1.91754603 -0.63864160 0.32633665 -0.16983336 0.67848551 -0.12031463 -H -1.74687612 1.20677948 0.04724915 -0.59086615 0.92785931 0.32481250 -H -0.99806798 0.04567495 -1.06048417 -0.73871911 0.09432657 -0.01759821 -H 1.44465923 0.56652415 -0.77008480 0.37085629 0.73118055 -0.32072821 -C 0.14530499 0.03149213 0.59344125 -0.34456289 -2.00043964 -0.04634121 -C -1.32273293 0.23833993 -0.01808530 2.39287710 -1.68539107 0.30263537 -O 1.03739238 -0.25161076 -0.50245267 -0.12490857 0.00002700 0.83181995 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.149757385253906 pbc="F F F" -H -1.43890595 -0.04261626 0.04499329 0.04066995 -0.49370921 -0.27525544 -H -0.27171803 -0.73808193 -1.24139941 -0.35981679 0.49290195 -0.15230259 -H -0.74988008 1.96914649 -0.40386763 -0.08328189 0.18226106 -0.21995839 -H 0.84527570 1.63080645 0.40630284 -1.13738799 -0.67528522 -0.52275312 -H 0.72931486 1.31501126 -1.24821329 0.19844759 0.42786574 -0.91258556 -H -0.25795770 -1.04518569 1.39416111 0.31866896 -0.08483954 -0.08314708 -C -0.37672150 -0.16038448 -0.29537192 -0.62212551 -0.47181401 0.31178525 -C 0.07656428 1.25944448 -0.39901713 1.70030689 0.44948637 1.15598035 -O 0.29732707 -1.01976323 0.58729970 -0.05548105 0.17313293 0.69823641 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.204166412353516 pbc="F F F" -H -0.48917454 -1.31430459 -0.63255769 -0.17491813 -0.58333719 -0.19211042 -H -0.79148257 0.47502047 -1.23857665 0.66153896 -1.54084659 0.79557568 -H -1.98997390 0.15442517 1.07170773 0.07490247 -0.13593221 -0.56253058 -H -0.46969858 -0.22659287 1.73313308 0.33432221 -0.25758106 0.35943753 -H -0.69232571 1.32907271 0.98433238 0.06315497 0.05910790 -0.14299431 -H 1.41693759 0.47579589 0.31310838 -0.44587201 -0.22561936 -0.25627959 -C -0.27858835 -0.28003755 -0.43222728 -1.33291245 2.92166901 -0.46262366 -C -0.90491611 0.25323355 0.85648638 -0.06376570 -0.10706693 0.39727479 -O 1.07837689 -0.03625684 -0.45904917 0.88354957 -0.13039348 0.06425041 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.19995880126953 pbc="F F F" -H -0.57660764 -1.28615212 -0.67026657 0.25592262 0.79383659 0.08054515 -H -0.75700259 0.52706623 -1.19368887 0.55252659 -0.84611136 0.54819971 -H -2.05342436 0.33616307 0.81875616 0.65619618 -0.30530715 -0.26196101 -H -0.80510265 -0.44272026 1.68974471 0.59238493 -1.04403830 1.43021822 -H -0.61162323 1.22955155 1.03502202 0.30254379 0.25135663 0.51137406 -H 1.21938944 0.41082615 -1.21379507 0.71821272 0.44068474 -0.76459414 -C -0.29376757 -0.20132971 -0.40779039 -0.58986712 -0.28681025 -0.63449502 -C -0.92128670 0.19647111 0.88363361 -1.39268637 1.34399295 -1.33365595 -O 1.13788557 -0.04525437 -0.38655707 -1.09523332 -0.34760380 0.42436922 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.14588928222656 pbc="F F F" -H -1.45666134 0.27539563 -0.23977017 -0.87549937 -0.06331618 0.04082677 -H -0.18851714 -0.13814463 -1.42816246 -0.15445071 0.19187979 -0.35898399 -H 1.37903249 0.85525727 -0.02389291 1.68472493 0.09027391 -0.24291188 -H 0.14404508 2.16390276 -0.55387473 0.53019130 -1.18077135 0.45660615 -H 0.29274240 1.62288308 1.07114100 -0.34335661 -0.18646105 0.78816384 -H 0.31242073 -1.01058650 1.09121060 0.35198525 0.19774084 1.10702014 -C -0.40961096 0.09678593 -0.38593292 0.26961887 -1.82924891 0.45257533 -C 0.39610326 1.21004820 0.07991633 -0.71952200 1.94190872 -0.95232344 -O -0.02035437 -1.21855426 0.23497656 -0.74369162 0.83799386 -1.29097283 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.0339469909668 pbc="F F F" -H -1.40103173 -0.13505770 -0.41215083 -2.12027884 -0.36155492 0.66903877 -H -0.27410343 -0.61390245 -1.43780744 1.08997977 -0.75878048 -1.12401068 -H -0.38000351 1.89837229 -1.01944435 -0.00839195 -0.49326748 0.48040673 -H 0.02660654 1.71996737 0.73190868 0.10080025 -0.86576194 -0.68786645 -H 1.11514616 1.17495286 -0.68345934 0.85592180 0.34269357 0.38511109 -H 0.25925905 -1.81175506 0.55349338 -0.03922756 -0.55727541 -0.04748613 -C -0.36176115 -0.23418257 -0.45732576 0.63222837 1.67304909 2.41582513 -C 0.11360337 1.19645298 -0.27366450 -0.25091898 1.09148824 -1.28950596 -O 0.22743806 -0.86311722 0.69159895 -0.26011282 -0.07059073 -0.80151224 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.94525146484375 pbc="F F F" -H 0.12549745 -0.81275684 1.31667602 0.21883108 0.03854056 -0.26385742 -H -0.43211240 -1.28015578 -0.37668005 -0.27359089 -0.36253113 0.55344397 -H -1.95687532 -0.12698744 0.68508166 0.30488816 1.37084901 0.00023067 -H -1.00999308 1.56854260 0.69893193 0.18898231 -0.90263683 0.00739753 -H -1.39264739 0.59538698 -0.77898324 -0.28296739 0.62601554 -0.59962487 -H 1.89682686 -0.56092387 -0.39668989 -0.45040202 -0.20095044 0.32402122 -C -0.11985849 -0.45706087 0.29021525 4.24768829 -2.04815269 -0.95326620 -C -1.10381448 0.53410500 0.26175055 -3.36275530 1.00513637 0.24839836 -O 1.09300745 -0.01906781 -0.48670262 -0.59067416 0.47372994 0.68325675 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.12504577636719 pbc="F F F" -H -0.55100876 0.46864763 1.32674229 0.37712759 0.01714436 0.38129276 -H -1.48063993 -0.09782450 0.03319797 0.10020024 -0.40793329 0.10586783 -H 1.00153518 0.78096861 -0.87854838 1.56605113 -0.31995985 -0.93662167 -H -0.58962625 1.22183335 -1.59806418 0.40750456 -0.04735067 0.56925642 -H 0.26847246 2.13686275 -0.26591361 -0.37001598 0.15777272 0.21967870 -H 0.52794570 -1.48228931 -0.44396493 0.26928213 -0.63810062 -2.04393911 -C -0.40748036 0.06664690 0.32158297 -1.67750311 0.63939685 -0.53723276 -C 0.04143735 1.14246356 -0.66572517 -0.61406016 -0.00142771 -0.04065278 -O 0.32659316 -1.09854233 0.37341666 -0.05858669 0.60045803 2.28235054 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.04206085205078 pbc="F F F" -H -1.29843020 0.09349653 -0.88897395 0.86135787 0.03738724 0.27824298 -H -0.20631646 1.42827153 -0.37998226 -0.13316914 -0.00602870 0.20137152 -H -1.28088272 0.61956853 1.67600596 -1.34550309 0.78552830 0.71174395 -H -0.67936277 -1.18203092 1.55888116 -0.20561108 1.56050682 -0.59974742 -H 0.42137581 0.27026337 1.64237225 -0.49463505 -0.24529743 0.33813387 -H 1.50165856 -0.25831732 -0.31734824 1.19255841 0.03697720 1.05343437 -C -0.35239583 0.33550456 -0.29272151 -0.51193291 -0.91904914 0.29169732 -C -0.59609610 -0.05046819 1.27183282 2.92592478 -1.43374670 -1.90166247 -O 0.80910885 -0.27525795 -0.94234145 -2.28898978 0.18372217 -0.37321407 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.01756286621094 pbc="F F F" -H -0.75846219 -0.56169814 -1.22063255 -0.24546742 0.06146777 0.99402869 -H -0.30803147 1.06693804 -1.12660706 0.27062416 -0.31400943 0.84612656 -H -2.03356838 0.50760913 0.84039348 -0.33696032 0.25416711 -0.17148267 -H -0.88343853 -0.55045128 1.44501543 0.26220125 -2.62743688 1.42046714 -H -0.50618756 1.05407560 1.55373943 0.58105028 1.06081283 0.46693316 -H 1.78728974 0.22241502 -0.66641653 -0.60534966 -0.28734529 0.19436246 -C -0.29512057 0.13737315 -0.46254405 1.07730699 -0.06679744 -0.84186125 -C -0.96674252 0.32626507 0.94126081 0.13232158 0.79840899 -3.02039766 -O 1.11746168 -0.45769385 -0.41137609 -1.13572693 1.12073219 0.11182338 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.9160270690918 pbc="F F F" -H -0.16238759 -0.29204977 -1.54135478 -0.51365459 -0.15845644 1.05051363 -H 0.01395808 1.27701700 -0.97584826 -0.59703207 -0.20643902 0.95096898 -H -1.13453579 0.40057608 1.57855725 0.88616395 -0.08228956 -0.77600592 -H -2.24132657 0.38641247 0.39500764 0.30899021 -0.45562178 -0.77395278 -H -1.37281930 -1.13865924 0.88505614 0.21960533 0.04796283 -0.72179878 -H 1.64828968 0.41912824 0.62695152 -1.02680945 -0.64492917 -1.01447523 -C -0.12391654 0.24248832 -0.53370512 1.15757334 -0.46238196 0.26215851 -C -1.23675740 -0.08723224 0.55098224 -0.08314681 1.18930197 0.48286748 -O 1.22606266 -0.18294607 -0.07397582 -0.35168979 0.77285314 0.53972387 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.00814437866211 pbc="F F F" -H 1.18522012 0.75022686 -0.56905675 0.16999772 -0.81293124 0.70013213 -H 0.36007804 0.98931378 0.97492576 -0.14797467 0.70815629 0.33165097 -H -1.60870159 -0.21907967 -0.95537585 1.09013581 1.01930237 0.44446722 -H -1.40063167 1.47192204 -0.35662329 -0.09032832 0.22848855 -0.35628960 -H -0.53552669 0.83509481 -1.82974923 0.39369801 0.53227389 -1.03228092 -H 1.20629954 -0.87749004 1.28879678 -1.48887849 -0.41555792 -1.12453508 -C 0.35854247 0.33911768 0.11066212 -0.21469128 0.96857345 -1.27924562 -C -0.83230513 0.66430324 -0.83230567 -1.50683010 -2.01800680 1.55508864 -O 0.40556428 -0.93920463 0.63289976 1.79487085 -0.21029854 0.76101220 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.233184814453125 pbc="F F F" -H -0.96895874 -1.15301418 -0.42260045 0.28957975 1.13780785 0.25169742 -H -0.82961071 0.68455696 -0.88079149 -0.86508143 0.06940053 -0.58444005 -H -1.60691571 0.60881203 1.21545899 0.55615598 0.04378189 0.19929834 -H -0.31842718 -0.49409530 1.77308285 0.14492294 0.74525058 -0.00633891 -H 0.06271647 1.27020657 1.35827374 0.43688443 0.39179873 -0.04848490 -H 0.94542575 -0.75902021 -1.54296327 -0.17160100 0.44374117 0.65906596 -C -0.43329865 -0.12509464 -0.27172554 -0.13641012 -0.29703707 -1.01458323 -C -0.50242823 0.39572436 1.09704947 -1.46701789 -1.68013585 1.06063533 -O 0.87347472 -0.21317428 -0.71409506 1.21256745 -0.85460794 -0.51684964 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.2194709777832 pbc="F F F" -H -0.29628962 -0.32103932 -1.50281620 0.10760069 0.06147806 0.33143497 -H -0.24729978 1.33316052 -0.77163368 0.40184641 -0.73168433 0.09311426 -H -0.87933195 0.41591176 1.54130971 -0.12675485 0.17673358 -0.98626274 -H -2.11039352 0.32653284 0.27006689 -1.03257346 0.21655408 -0.27642348 -H -1.22548616 -1.06085610 0.99257886 -0.15007110 -1.07923079 -0.47761047 -H 1.35120046 0.16748156 0.78340483 0.02662679 0.54102308 1.16808605 -C -0.09294194 0.21072149 -0.53944302 -0.98578238 0.36646175 0.68405068 -C -1.17567503 -0.08729610 0.54222989 1.63577223 0.93111753 1.05451274 -O 1.16695869 -0.14700343 -0.08480363 0.12333590 -0.48245293 -1.59090197 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.77535629272461 pbc="F F F" -H 0.85842335 1.22324252 -0.64460319 -0.65953147 -0.27545920 0.01118246 -H -0.56571144 1.37254965 0.55200738 0.69917715 -0.30108991 -0.11876820 -H -1.64957333 0.22926788 -1.49773276 1.79375815 -0.17702150 -0.57872570 -H -0.22974102 -1.09378541 -1.14870799 -1.01123238 -0.12832458 -0.36424512 -H -1.84406853 -0.55146861 -0.20795874 1.59566319 -0.73173481 0.71118879 -H 0.94222301 -1.13518190 0.39994305 -0.06223693 -0.52553040 -0.68126124 -C 0.06361980 0.66513759 -0.06713187 -0.25227803 -1.60174286 0.79612118 -C -0.89972144 -0.28371578 -0.78908390 -1.97679114 1.57494426 -0.60114193 -O 0.78436536 -0.28923795 0.80321926 -0.12652844 2.16595912 0.82564974 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.269168853759766 pbc="F F F" -H 0.42029527 0.22366452 1.44236302 0.16027340 -0.19735354 -0.76536763 -H -0.24677067 -1.20701206 0.73995024 0.10174488 -1.13140023 0.00613885 -H -1.98016524 0.12836680 0.95041645 0.47601980 0.44793028 -0.74886549 -H -1.00314903 1.55975533 0.29201344 -0.41433185 0.18740721 -0.15051031 -H -1.61402631 0.30245927 -0.88922310 0.07336099 0.04948910 0.48105669 -H 1.89227045 -0.00039372 -0.26726195 0.74813426 0.26106918 0.41768381 -C 0.06867869 -0.22905464 0.44813383 0.01710284 0.72060347 0.52230531 -C -1.24597704 0.49773687 0.15119752 0.24062502 -0.26400220 0.16166097 -O 1.04321575 -0.26522294 -0.59281331 -1.40292943 -0.07374334 0.07589774 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1665153503418 pbc="F F F" -H 0.57753938 -0.26042020 1.41340101 -0.13506441 -0.17405252 -0.55319297 -H -0.27683425 -1.50087607 0.48117980 -0.04213940 -0.09603213 -0.37141648 -H -1.86274266 0.88068789 1.09261739 1.02176690 -0.79215980 -0.21526681 -H -0.58468473 1.52003384 0.06669663 0.20095575 0.44228199 -0.15419494 -H -1.74729121 0.32289174 -0.61050183 0.86160016 0.32204047 0.94352686 -H 1.48275793 -0.91336626 -0.67675930 0.04192969 0.66145664 -0.42673266 -C 0.06372580 -0.45638248 0.41100752 -0.71091044 1.68887162 1.44876766 -C -1.07560325 0.58837265 0.31051540 -1.64695752 -0.53582704 -0.91330516 -O 0.91145670 -0.10226297 -0.65294045 0.40881926 -1.51657903 0.24181446 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.10822677612305 pbc="F F F" -H -0.25585398 -1.03632641 1.07314396 -0.07114439 0.40523839 -0.28596413 -H -0.77967870 -1.14611816 -0.56945521 -0.28743684 -0.01500363 -0.44823605 -H -1.97674453 0.80225354 0.71465719 -0.75795156 -0.41836268 -0.41911989 -H -0.64576894 1.70500934 1.01874352 0.50018930 -1.20484495 -0.41590106 -H -0.91359609 1.51285481 -0.62021315 -0.41932470 0.01339758 -0.77359819 -H 1.16701567 -0.95816040 -1.11972165 0.25798899 0.55590153 0.67224252 -C -0.26523197 -0.46226433 0.09997404 0.99416602 0.59533876 1.19825935 -C -0.99919581 0.90011054 0.26352081 1.27742207 0.48058057 1.07753444 -O 1.16362643 -0.38419241 -0.30419451 -1.49390900 -0.41224560 -0.60521698 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.097023010253906 pbc="F F F" -H 0.20445351 -1.53505337 -0.12321536 -0.18186741 0.26220787 0.34605318 -H 0.41599274 -0.46118268 -1.46591413 0.21021591 0.40392211 1.43141294 -H -1.18378043 0.99134552 -1.06359684 -0.18724914 -0.35721937 0.84422910 -H -1.84124374 -0.60614139 -0.80138808 -0.24422917 0.11920116 0.20137168 -H -1.68752778 0.50120062 0.62117720 0.29054374 -0.16096419 0.20452544 -H 0.56513238 0.02962640 1.36828303 0.33287144 0.30813590 0.60240781 -C 0.13261892 -0.43456978 -0.32241401 1.60425115 -0.59743696 -1.03400731 -C -1.19489312 0.14205341 -0.29432109 -1.45336699 0.68857962 -1.77878475 -O 1.01957810 0.28754804 0.55525231 -0.37116966 -0.66642624 -0.81720817 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.96876525878906 pbc="F F F" -H -1.15255105 -0.80605322 -0.67457312 0.15691361 0.85163945 0.06405561 -H -0.72916615 0.96278405 -0.73110938 -1.81498468 4.98213291 -2.19230223 -H -1.26416278 0.60009325 1.75935268 -0.20466465 -0.17807557 -0.49787354 -H -0.25271109 -0.87838936 1.66185737 -0.20310715 0.50344187 -0.53303146 -H 0.40672261 0.71343213 1.53775632 0.74458760 0.48132801 -0.14206743 -H 0.80594969 -0.27244100 -1.75085461 0.38267261 0.08626822 1.70621431 -C -0.51099074 0.08440843 -0.37623459 1.83624017 -5.58730936 3.79116201 -C -0.42901123 0.13832743 1.18980730 -0.65505254 -0.84734452 0.08235574 -O 0.84330410 -0.18742503 -0.72429711 -0.24260491 -0.29208151 -2.27851248 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.973785400390625 pbc="F F F" -H 0.28117040 0.48689410 1.44914973 0.01654157 -0.05242321 -0.65415585 -H -0.44996205 -0.97132635 1.03857696 -0.41992921 -1.17333031 0.17422153 -H -1.83529460 1.21679926 0.50771284 0.99654937 -1.07740796 -1.57918406 -H -0.59785068 1.20040977 -0.86691761 1.68159187 2.66480756 -2.55203485 -H -1.57004511 -0.22645447 -0.79064667 -0.76148564 0.29594678 -0.36688828 -H 1.53072619 -1.21630752 0.08712911 -0.57833099 1.06618094 -0.51964843 -C -0.03789052 -0.12904899 0.53733647 0.18936577 1.79045868 0.66874558 -C -1.14513528 0.62950736 -0.26427460 -1.44363821 -2.34534812 4.28557396 -O 1.05442691 -0.40665731 -0.29475999 0.31933546 -1.16888428 0.54337066 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.090885162353516 pbc="F F F" -H 0.70759362 -0.22505045 1.36650395 0.54380697 -0.25539023 -0.01396517 -H -0.32090962 -1.56152749 0.50151855 0.69743502 1.89603543 -0.03122853 -H -1.62646937 0.62286812 1.28691816 -0.56270361 -0.09945403 0.58290637 -H -0.47739837 1.63607633 0.43398061 0.21116528 0.22990823 0.19095978 -H -1.48565733 0.61152148 -0.54880685 0.11468770 -0.09574930 0.92706746 -H 0.66572851 0.58987671 -1.31679964 -0.15724982 -0.93438625 1.13587296 -C 0.11291688 -0.42155442 0.46595931 -0.93555421 -0.59832972 -1.35504794 -C -0.94537801 0.64604902 0.46316415 -0.34803164 -0.11825740 -1.50092340 -O 0.78469825 -0.27406678 -0.80605656 0.43644437 -0.02437681 0.06435865 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.05745315551758 pbc="F F F" -H 0.36418876 1.50456190 -0.23429354 0.30762112 0.14409605 -0.14174803 -H -0.04207305 0.57852268 1.23642313 -0.00548241 0.67489654 1.38267112 -H -1.40144312 -1.00705230 -0.05008134 -0.13221221 -0.58812964 0.71331763 -H -2.30105805 0.59875572 0.04136978 1.85546517 -0.66216248 -0.51215374 -H -1.27712023 -0.11432985 -1.45005703 -0.21197946 0.67401135 1.20665765 -H 1.36141944 -0.63316274 -0.79066598 -0.11233270 0.04669786 0.42702198 -C 0.12351968 0.52936840 0.19523905 -1.66695476 -1.02335477 -0.30395648 -C -1.30288196 0.03852862 -0.28853747 -0.29997468 0.61476862 -1.73688567 -O 1.09293020 -0.48483136 0.14861730 0.26584980 0.11917660 -1.03492427 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.054534912109375 pbc="F F F" -H 0.94871104 1.01927137 -0.39721227 -0.26067191 0.17914990 -0.26141453 -H -0.35526747 1.28168476 0.74868745 -0.42098147 -0.21030411 -0.41624486 -H -1.13887060 0.88277948 -1.56589007 0.18049860 -0.06561269 -0.20035642 -H -0.27646637 -0.59700257 -1.64931500 1.38547158 -1.99925995 -1.85509562 -H -1.73773634 -0.36601809 -0.66943944 -0.65944099 -0.84492946 0.43270099 -H 0.90034258 -0.12765154 1.65699685 0.55255079 0.91599017 1.84816825 -C 0.03339877 0.53794837 0.01346894 2.80131316 0.16625175 2.56045842 -C -0.78692800 -0.01136788 -1.00135088 -2.31062913 2.41675806 0.26362017 -O 0.67014253 -0.52725697 0.85979623 -1.26811075 -0.55804390 -2.37183619 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.14726257324219 pbc="F F F" -H 0.22916575 1.41569042 0.44614145 0.17072412 0.80347389 -0.32430997 -H -1.12284422 0.41232899 0.91093326 -0.09015250 0.20074877 -0.29784411 -H -1.10187125 0.81171310 -1.68894887 -0.70707738 0.13546009 -0.09115277 -H 0.46448976 0.13545559 -1.62410295 -0.31258458 -0.58518124 -0.16286725 -H -0.96376854 -0.94121331 -0.97089940 0.16260877 0.44088140 -0.80478573 -H 1.39545250 -0.09077843 1.34398985 -1.54501915 -0.70953786 -1.11187315 -C -0.23563977 0.46778148 0.22748408 0.06527120 -0.42959931 2.41301298 -C -0.53416508 0.08521438 -1.12589574 0.72644567 -0.45902610 -0.56046826 -O 0.64708698 -0.52504575 0.77415448 1.52978384 0.60278016 0.94028831 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.86008071899414 pbc="F F F" -H -0.73682725 0.55571479 1.26492059 0.10443903 0.27141473 1.20209253 -H -1.54332459 -0.12344463 -0.17249043 0.12610382 -0.22661465 0.43194991 -H 1.21174181 0.83667338 -0.54035479 -0.12134333 0.47240555 -0.04159751 -H -0.03730540 1.01513660 -1.73960245 -0.49224749 -0.32646874 -0.42293060 -H -0.02866895 2.23016834 -0.39262196 0.25901520 -1.77377462 -0.40188551 -H 0.58475548 -1.33138335 -0.57564455 -0.44384593 0.37331912 1.92182124 -C -0.57441497 0.16182739 0.30095145 1.28459048 -2.25569487 -2.47592354 -C 0.13210376 1.07962012 -0.67352748 0.66830468 1.96774757 1.47362924 -O 0.36660522 -1.13256133 0.41550365 -1.38501668 1.49766552 -1.68715560 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.024349212646484 pbc="F F F" -H 0.32139108 -0.95888156 1.21450186 -0.15899998 -0.08732927 0.48878801 -H -0.39804986 -1.37739444 -0.41399473 -0.32211125 -0.39754963 0.24987504 -H -2.00497770 0.14030634 0.84993494 0.91215491 0.76244056 -0.97906715 -H -0.73508245 1.48899257 0.87678057 -0.25846148 -1.24343097 -0.90154648 -H -1.32684398 0.85840696 -0.79243344 0.06435358 -0.20867531 0.54638153 -H 1.63384819 0.32923028 0.09341360 1.66307235 0.90085667 1.55401051 -C -0.09571760 -0.59442294 0.28625640 1.17351520 1.85724092 -2.22982454 -C -1.06952918 0.55295402 0.25207269 -1.51160479 0.02117240 2.22300243 -O 1.03279340 0.00075515 -0.51929623 -1.56191814 -1.60472560 -0.95161939 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.17732620239258 pbc="F F F" -H -1.23230088 -0.52594817 -0.70793939 0.26669669 0.51159120 -0.06630212 -H 0.41058499 -0.21906830 -1.43216097 -0.28614146 -0.10037202 0.41691124 -H -0.92515790 1.57437003 0.73965973 0.56821680 -0.11393499 -0.18089035 -H 0.89952755 1.66259050 0.35145551 -0.62094450 -0.09203304 -0.39059651 -H -0.50358069 1.85722530 -0.96413308 0.58845162 0.08818412 0.60284281 -H 1.06998205 -0.60181046 0.69109905 -0.21614091 -1.02004480 0.45049751 -C -0.19384325 -0.17031370 -0.46934348 -0.48354235 0.46633804 -0.62394583 -C -0.12267477 1.35978937 -0.02174776 -0.92462742 -1.04039931 -0.37546736 -O 0.25524592 -1.12910867 0.45194605 1.10803139 1.30067074 0.16695094 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.07590103149414 pbc="F F F" -H -0.43288380 -0.38977265 -1.45652080 -0.17486784 0.53813082 0.27838728 -H -0.03413373 1.24986458 -0.64353704 -0.01340610 1.56657219 -0.66457927 -H -1.75877416 -0.89336735 0.80072796 0.00362104 -0.12636778 -0.37755227 -H -0.59195274 0.05092175 1.63597941 0.40330046 0.12230760 0.28229818 -H -1.87612832 0.87303221 0.81193322 -0.29543525 0.37321728 -0.19376485 -H 1.30356264 -1.09482408 0.02770553 -0.22048430 -1.02517915 0.18472360 -C -0.15129527 0.21845165 -0.55981994 -0.06729594 -2.57146525 2.20341206 -C -1.18861985 0.04205427 0.73048514 1.13172364 -0.26720250 -1.29470229 -O 1.21939266 -0.18279462 -0.20222241 -0.76715571 1.38998675 -0.41822249 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.09180450439453 pbc="F F F" -H 1.13300955 0.46708715 0.76276177 1.03576112 0.04802004 0.92431837 -H -0.69293243 0.74699223 1.08534276 0.44930002 -0.36055988 0.50029099 -H 0.81821704 1.58546543 -1.18012428 0.93372977 0.33544731 -0.37366375 -H -0.41650033 0.35037977 -1.65941322 0.22863010 -0.18615815 -0.20662868 -H -0.83827835 1.72227383 -0.72785312 -0.30282474 0.48561594 -0.07712927 -H -0.93724251 -1.35253322 0.02550396 0.86082339 0.17099854 0.34305489 -C 0.13193168 0.27056357 0.51267606 -1.52809763 -0.68770134 -2.12993813 -C -0.02753328 1.02095842 -0.88691866 -1.03090405 -0.93790841 1.07160199 -O -0.01961037 -1.19137013 0.38764867 -0.64641815 1.13224614 -0.05190638 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.112586975097656 pbc="F F F" -H -1.35410333 0.15580469 -0.56703180 -0.07699019 0.24168123 -0.10248405 -H 0.00708233 -0.33904868 -1.52004504 0.42007196 0.45401874 -0.07696688 -H 1.41723835 1.15369153 0.62089342 -1.25190461 -0.11627190 -0.69418126 -H 0.30983561 2.15927219 -0.39181197 0.04667753 1.00030446 -1.03357148 -H -0.38479862 1.41134012 0.92181057 0.18671785 0.26583678 0.67653668 -H -0.49144906 -0.97018695 1.16530800 0.70059365 -0.48247868 -1.18719220 -C -0.25569388 0.04113370 -0.51850736 0.03278933 -1.50504434 0.25659004 -C 0.36085185 1.24940217 0.13458653 0.69974846 -1.13832712 1.16771007 -O -0.04774451 -1.19385588 0.27377376 -0.75770390 1.28028059 0.99355894 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.20779800415039 pbc="F F F" -H 0.39011398 1.42051613 0.08234655 0.12012023 1.15005088 0.01328736 -H -0.98318678 0.49512902 1.04312587 0.42202550 0.65138227 -0.56829488 -H -1.52198565 0.49669540 -1.60572958 -0.01110829 0.27498266 0.57768458 -H 0.03796958 -0.06017435 -1.86905956 0.04778172 -0.13821062 0.47599256 -H -1.14365590 -1.06083190 -0.96041214 0.21147892 0.15195952 0.23222616 -H 0.76708996 -1.24367571 0.27008238 0.03597615 0.94941449 0.56870079 -C -0.17745320 0.53985602 0.23570947 -0.40649173 -2.34394264 0.84738934 -C -0.71980190 -0.03127981 -1.03826523 -0.11240545 -0.14634103 -1.30626738 -O 0.82808119 -0.38488355 0.79396963 -0.30737719 -0.54929572 -0.84071857 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.328208923339844 pbc="F F F" -H -0.54345185 0.22554527 -1.35897672 0.10510297 -0.12482920 0.32630596 -H 0.95295197 -0.61634153 -0.99714202 -0.05978660 0.28689837 0.31175065 -H 1.09730756 1.11496437 1.13151896 -0.22962363 -0.11805849 -0.10557447 -H 1.27167261 1.68991268 -0.49499664 0.10195295 0.29055595 -0.23958938 -H -0.29732364 1.92211413 0.31727564 -0.17787881 0.13307461 0.08686785 -H 0.03565761 -1.70729828 0.60264438 -0.69289470 0.55190736 -0.19901313 -C 0.12377619 -0.05006449 -0.49853149 -0.71185905 -0.83988237 -0.13396904 -C 0.53937793 1.23905921 0.17655660 0.29848066 -0.67035592 0.21699041 -O -0.65644586 -1.05828607 0.29208407 1.36650622 0.49068969 -0.26376903 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.131649017333984 pbc="F F F" -H 0.63984674 -0.33131149 1.36907017 -1.01450658 0.59016633 0.31037444 -H -0.25640482 -1.52531207 0.54915756 -0.11909601 0.82448661 -0.64943278 -H -1.91048372 0.52203596 0.86645591 -0.64610910 0.07036583 0.71174955 -H -0.58462781 1.48523593 0.19299345 0.20399740 1.35810864 -0.02351089 -H -1.59812438 0.46765384 -0.85814345 0.29539955 -0.10721742 0.16140643 -H 1.30631530 -0.90080100 -0.93371820 0.43821061 -1.14037156 -0.54330897 -C 0.00054693 -0.40604901 0.44521937 0.66847968 -0.93210852 0.18050104 -C -1.13115335 0.58338988 0.14340831 0.49637872 -1.42164719 0.00402871 -O 1.00009620 -0.11542675 -0.51658571 -0.32275441 0.75821722 -0.15180749 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.087890625 pbc="F F F" -H -0.59035480 -0.46227011 -1.39894331 -0.77029765 -0.36266255 -0.37557131 -H 1.04726374 -0.05290144 -1.01756608 0.25435182 0.33393115 -0.51617587 -H -1.26603603 1.10462832 0.58475977 -0.60977942 -0.00913692 -0.16330191 -H 0.33866802 1.19167972 0.97332639 -0.34858388 0.55768645 -1.06170428 -H -0.34073660 2.25507140 -0.43184218 0.22377627 -0.98243165 -0.10253090 -H 0.82391965 -1.62235808 0.06344899 -0.09780225 -0.34530479 0.62859720 -C 0.03563742 -0.10910228 -0.60103053 0.90765953 1.22970009 0.86248738 -C -0.33422971 1.22385943 0.03106388 0.59925848 0.10487205 1.54288387 -O 0.22328839 -0.98900843 0.50515991 -0.15858305 -0.52665389 -0.81468403 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.14990234375 pbc="F F F" -H -0.42185971 -1.50359035 0.40978828 0.44017875 1.23687553 -0.44903305 -H -0.89638102 -0.60491168 -1.03968883 -0.05535039 0.08821253 -0.05946673 -H -1.89764643 0.52891791 1.09144390 -0.08898792 -0.72839111 0.36430392 -H -0.26843664 1.13384140 1.50121868 0.40656728 -0.58941996 0.40403157 -H -1.13991082 1.63496935 0.19748475 0.51061970 -0.64585578 -0.49800792 -H 1.07546389 0.26876372 -1.34163451 0.03031575 -0.16716111 0.29919419 -C -0.30515212 -0.46014291 -0.12058745 0.62906259 -0.51293719 0.39348245 -C -0.87390566 0.65964717 0.72533715 -0.59412265 1.43833661 -0.62515438 -O 1.10862029 -0.24171309 -0.50555515 -1.27828312 -0.11965954 0.17064996 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.961700439453125 pbc="F F F" -H 0.87223446 1.36938703 -0.08310458 0.36389053 -0.46774012 -0.99970216 -H -0.46767053 1.27049434 0.75172168 -0.87540281 -0.23443912 0.58050692 -H -1.19380474 0.88373154 -1.57555652 0.20634201 -0.69676840 -0.14233470 -H -0.33382708 -0.84121877 -1.65952849 0.22841053 1.27061963 0.36100227 -H -1.73941040 -0.66551512 -0.74011976 1.22677958 1.33931112 0.38242814 -H 0.83915734 -0.31826806 1.66721129 0.47038507 0.59646785 2.04011416 -C 0.09188286 0.60271335 0.10050736 -0.17117906 -1.66669726 0.21380973 -C -0.79588723 -0.00977168 -1.01990509 -0.78228652 -0.44155133 -0.24929625 -O 0.65589797 -0.55222410 0.79346746 -0.66693902 0.30079752 -2.18652797 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.12220764160156 pbc="F F F" -H 0.15744247 -0.24862756 -1.46509027 0.58341050 0.26486033 1.34223962 -H 1.41951156 0.54787266 -0.33690888 -0.42012712 -0.52828109 0.22923683 -H -1.75096536 0.86881894 -0.33787742 1.57944310 0.08627384 0.53626657 -H -0.56272149 1.74961913 0.82150006 -0.01346146 -0.47345141 -0.22832972 -H -0.51855350 1.93730032 -0.90009016 0.37617606 0.30043399 -0.40129367 -H 0.06108690 -1.94015002 -0.04299810 0.21917330 0.99443924 0.31992856 -C 0.38565862 0.08835367 -0.34745836 -0.52180398 -1.37823486 -1.42498040 -C -0.62123573 1.17026114 -0.13897164 -1.86572337 -0.01217237 0.50497645 -O 0.25201762 -1.12856317 0.50763065 0.06291271 0.74613237 -0.87804431 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.148773193359375 pbc="F F F" -H -0.63854945 -1.45022774 0.00411815 0.24788108 0.71949065 -0.31093204 -H -1.03935301 -0.01623638 -1.14652491 0.44901308 -0.37172940 0.39440566 -H -1.83337748 0.59750783 1.15624082 0.65423632 -0.42354074 0.43129548 -H 0.06119363 0.35656169 1.70195675 -0.54614645 -0.01525478 0.37044030 -H -0.55321401 1.67721236 0.61080897 -0.01106866 -1.31681180 0.41446421 -H 1.04940701 0.26472124 -1.36000192 0.22934717 0.81712079 -1.31447840 -C -0.39517143 -0.36875522 -0.27953342 0.02535158 0.56373680 0.79561687 -C -0.72773379 0.56895757 0.96541160 0.19978106 1.03197432 -2.05479360 -O 1.02899039 -0.24044476 -0.57578099 -1.24839509 -1.00498581 1.27398133 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.21526336669922 pbc="F F F" -H -0.32874241 -1.31270301 0.58070070 -0.29582590 -1.04386437 0.65994501 -H 0.95377868 -0.90132409 -0.76256764 -0.82296377 0.01965948 1.17211282 -H -0.40323991 0.86868268 -1.40547466 0.05654911 0.63538814 -0.41849920 -H -1.16507232 -0.72983819 -1.68422258 0.06217757 0.25736189 0.14772584 -H -1.84694529 0.33190197 -0.39439589 0.79087526 -0.06138349 -0.41424432 -H 1.34140158 -0.05791176 1.37570333 -0.85886312 1.09511960 -0.55567157 -C 0.10011178 -0.55892438 -0.02060825 2.28944111 1.36415911 -0.84814459 -C -0.87370712 0.03547077 -0.92285269 -1.72286785 -0.23355561 0.15865970 -O 0.67194694 0.50633311 0.85253620 0.50147790 -2.03288484 0.09811628 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.16096496582031 pbc="F F F" -H -0.51690483 -1.25939190 -0.53308767 -0.07846959 0.13337643 -0.54466248 -H -0.74036843 0.38447040 -1.27304351 -0.46143049 0.76207209 -1.00972760 -H -2.01462626 0.23626383 1.01287222 -0.45034504 -0.08779044 -0.38956061 -H -0.58935457 -0.38203052 1.69411087 0.70512247 -1.21957636 1.00649238 -H -0.55064023 1.18992579 1.11848211 -0.16146244 0.13707525 0.07787552 -H 1.40361905 0.02463999 -1.32756329 0.03459538 -0.05539045 0.92575896 -C -0.35714820 -0.16089480 -0.46433634 1.72666788 -1.75907564 2.08954883 -C -0.93782318 0.17814203 0.88675743 0.28195468 1.90501130 -0.92165101 -O 1.16158581 -0.02525599 -0.36069080 -1.59663284 0.18429793 -1.23407412 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.246116638183594 pbc="F F F" -H 1.20766413 0.89737993 -0.14991932 0.07796100 0.38634437 -0.09204614 -H -0.04465484 0.91170788 1.20029640 0.35375822 0.16326483 0.27348387 -H -0.93602240 1.59714150 -1.10856366 -0.20938699 -0.35137597 -0.17256308 -H -0.88484991 -0.27107394 -1.35925460 0.22255954 0.10920484 -0.71142787 -H -1.86188340 0.36432272 -0.19276935 -0.70549417 0.14922394 0.69886440 -H -0.06826169 -1.52352893 0.49256909 -0.99262446 -0.35883549 0.13697365 -C 0.28306741 0.48177159 0.24196932 -0.87141860 -1.56806779 0.00271508 -C -0.93113267 0.57435894 -0.67385012 0.95632911 0.40193626 -0.20639527 -O 0.64947921 -0.91741049 0.39462146 1.16831636 1.06830502 0.07039532 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.086517333984375 pbc="F F F" -H 0.32973212 -0.92617190 1.18425643 -0.33135766 0.29973447 -0.07624899 -H -0.46674961 -1.52154481 -0.22528309 0.30597660 0.52752739 -0.34575665 -H -1.99777329 0.36327013 1.04063463 0.25712550 -0.29800880 -0.93810523 -H -0.78749686 1.45541739 0.70014036 0.95051265 0.89131027 0.69111973 -H -1.39494574 0.91834468 -0.67171758 -0.86398154 -0.05424924 -1.36930656 -H 1.66523814 0.34186879 0.10057928 1.61428928 1.03724742 1.84726775 -C -0.04593383 -0.56514823 0.19050504 -0.36390620 0.71271074 0.72351325 -C -1.17151499 0.55454588 0.28905070 0.55878127 -1.56136179 1.54991257 -O 1.08094478 -0.03189909 -0.49410048 -2.12743998 -1.55491042 -2.08239579 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.97551345825195 pbc="F F F" -H 0.08084915 -1.47936654 -0.20012264 0.60659719 -0.73778605 0.43005493 -H 0.58214575 -0.19537333 -1.40734434 -0.07469089 -0.38290364 1.13627899 -H -1.17784607 1.13631725 -0.65841556 -0.64335978 -0.28915316 -0.16249205 -H -1.84044647 -0.59426141 -1.07445276 -0.10914386 0.19385205 -0.27800962 -H -1.63969684 -0.03432003 0.55309409 -1.17904091 -0.13358426 2.20611382 -H 0.76678497 1.13557112 0.55223483 -0.61441541 2.83774281 -0.23192815 -C 0.16165790 -0.42100567 -0.34422484 0.91203290 1.36416173 -0.74393636 -C -1.27553582 0.05281625 -0.39843875 1.80650258 0.88551736 -1.28282404 -O 1.03949511 0.27828437 0.69831759 -0.70448166 -3.73784685 -1.07325733 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.090553283691406 pbc="F F F" -H 0.60349935 -1.14049315 -0.97059363 -0.27602291 0.12936758 0.05328660 -H 1.43228078 -0.40233195 0.44204846 -0.45398137 0.01188520 -0.44638145 -H -0.23021173 1.41539431 0.41400194 0.63441336 0.58602703 -1.67479253 -H 1.13421404 1.54805589 -1.04264522 -0.75747347 -0.10906870 0.71673453 -H -0.51848692 1.11915457 -1.41695857 -0.89834249 0.04065979 -0.43568647 -H -0.51820606 -0.09013560 1.42095399 -0.01991019 0.37757036 0.66835225 -C 0.46824777 -0.37850595 -0.17650671 0.36963931 0.59007585 0.53351361 -C 0.18638143 1.06636775 -0.62167025 1.47650290 -0.23250210 1.21219015 -O -0.61138242 -0.67079437 0.67183852 -0.07482511 -1.39401484 -0.62721670 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.07604217529297 pbc="F F F" -H -1.04779077 -0.54559326 -0.96381927 -0.38565382 0.57777512 0.60390317 -H -0.64160228 1.22134340 -0.63544488 -0.03682958 0.98289698 -0.54252571 -H -1.52218628 0.54375774 1.51258910 -0.74890447 0.09175886 0.20309341 -H -0.42722189 -0.86763215 1.61636066 0.01915704 -0.57445002 0.12858532 -H 0.18993291 0.82533658 1.73002768 -0.56500304 -0.69069976 -0.64976507 -H 0.96421403 -0.59166032 -1.65920115 -0.24237487 0.00511693 -0.32831702 -C -0.47375873 0.21148290 -0.36846256 1.94827390 -2.58026409 0.93799484 -C -0.57726407 0.12296065 1.23161769 1.22273815 1.11773515 -1.49966359 -O 0.94546700 -0.28804919 -0.74879789 -1.21140337 1.07013071 1.14669466 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.99425506591797 pbc="F F F" -H -1.17828298 -0.24002738 -0.85245150 -0.26932228 0.39794290 -0.46035227 -H -0.23432235 1.40270519 -0.66432321 -0.93521124 -0.61555457 0.65347224 -H -1.32726085 0.35122100 1.75023186 -0.93641794 0.70872712 0.32667464 -H -0.61249930 -1.07151592 1.12984204 0.14081714 -1.16253424 0.33650774 -H 0.40239686 0.35283324 1.45649898 0.70066988 -0.01427257 1.12910128 -H 1.52721858 -0.22704925 -0.20038374 1.65925157 0.36227623 1.79220235 -C -0.40777805 0.32252824 -0.31305206 0.79979587 0.44401133 -1.02600169 -C -0.55228537 -0.01257047 1.12590981 0.67125654 0.61101121 -0.62223399 -O 0.81028563 -0.26857257 -0.77522928 -1.83083951 -0.73160744 -2.12937045 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.13874435424805 pbc="F F F" -H 0.18483315 -0.79998571 1.37581789 0.05679686 0.57892716 -1.02964306 -H -0.28008831 -1.45758688 -0.23968510 -0.26371264 0.83633643 0.49012914 -H -1.97765076 -0.01073992 0.70319116 -1.78460240 -0.97439098 0.43797785 -H -1.10855246 1.39996040 0.95666695 0.28497761 0.15143649 -0.14310718 -H -1.37644839 0.91102350 -0.81592375 -0.15348546 -0.32336962 1.03676748 -H 1.47580159 -0.82991260 -0.94802541 -0.24454978 0.69595587 0.41746181 -C -0.02186530 -0.45663059 0.27594018 -0.00985307 -0.71164548 -0.16409060 -C -1.23347747 0.55569202 0.26462618 2.49808788 0.25525099 -1.42453146 -O 1.13648796 -0.02486450 -0.47081870 -0.38365901 -0.50850099 0.37903607 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.309120178222656 pbc="F F F" -H 0.65778464 0.75044930 1.08283556 0.31111571 -0.20772108 0.10349411 -H 0.26095733 -1.09295344 0.89084709 0.10685323 0.47739831 0.38116392 -H -1.66381395 0.40649387 1.36441898 -0.21596330 -0.16655420 0.61365509 -H -1.38104343 1.36172736 -0.03647131 0.10054459 -0.52108407 0.03393868 -H -1.85591197 -0.33235022 -0.22644038 -0.56642371 -0.80350518 -0.61001623 -H 1.39557076 -1.02558887 -0.66863447 0.42331123 -0.54537582 -0.14143601 -C 0.23451114 -0.05579605 0.46108580 -0.80071193 -0.54893988 -0.31103322 -C -1.26955342 0.31101525 0.36781678 1.34976375 1.46518505 -0.33892810 -O 0.93988395 -0.19595668 -0.77386427 -0.70848972 0.85059702 0.26916188 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.18918228149414 pbc="F F F" -H -0.45993605 0.53402156 1.21825111 0.09176334 0.51648146 1.25913584 -H -1.48280597 -0.18809392 0.15114829 -0.68141621 0.07589768 -0.61825395 -H 1.17337739 1.41153395 -0.40397170 -0.33784822 -0.34327382 0.16308275 -H 0.20648339 0.70667797 -1.64687109 -0.10163268 -0.11570267 -0.93388110 -H -0.42854416 2.13993597 -0.62661880 0.46046457 -1.53925109 -0.13934147 -H -0.00176250 -1.78479004 -0.28631827 0.52394021 1.38688588 1.20599365 -C -0.44073403 0.09398310 0.25249502 -0.08190025 -0.36907393 0.44951680 -C 0.12501083 1.09463346 -0.65155941 0.10958146 2.22144246 -0.07912758 -O 0.29951957 -1.06999636 0.40002015 0.01704785 -1.83340609 -1.30712497 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.16188049316406 pbc="F F F" -H 0.22230434 1.63279831 -0.15974204 -0.17297275 -0.96192473 0.18577419 -H 0.86136681 0.38653415 1.08504486 0.05758010 0.66367280 -0.66440809 -H -1.60799217 0.41602620 1.42846072 -0.18656337 0.78043568 0.75892222 -H -1.78430521 -0.32706434 -0.07518617 -0.06256943 -0.18103701 -0.39336053 -H -0.65434641 -1.00368667 1.13886285 -0.32233173 -0.45902297 0.08875877 -H 0.38516769 -0.45708898 -1.65801251 0.02045907 0.44877148 0.97783732 -C 0.20396215 0.52268147 0.16557202 0.85866737 0.38112122 0.41225699 -C -1.03339171 -0.08745732 0.68276143 -0.57607836 -0.49915963 -0.33046976 -O 0.78498602 -0.36760870 -0.74768281 0.38380900 -0.17285675 -1.03531122 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.10536575317383 pbc="F F F" -H -0.66839451 -1.32526028 0.31144014 0.42346218 0.17743930 -0.06609213 -H -0.87718171 -0.32777312 -1.10691547 -0.03258510 -0.17326447 -0.23277754 -H -1.87231135 0.42121702 0.67584252 -0.02022368 0.68083590 0.50760597 -H -0.29697803 0.74370432 1.62179232 -0.41240785 0.03661964 -0.25239742 -H -0.70437342 1.78936481 0.17239648 -0.09812444 -1.40924418 0.34281227 -H 1.27734375 0.53644168 -0.36421263 0.63349485 0.84435415 -0.03678557 -C -0.33511743 -0.35450369 -0.14110857 0.99045599 -3.03835440 -2.65848899 -C -0.79963523 0.70824522 0.61686915 -1.16714633 3.57568216 2.15014601 -O 1.04972804 -0.38141939 -0.43970183 -0.31692570 -0.69406843 0.24597748 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.71991729736328 pbc="F F F" -H 0.94936466 -0.07328943 -1.28688645 -0.42856047 -0.07997841 0.71098131 -H 1.27900732 0.62100685 0.46435162 -0.60182941 -0.39387724 -1.70857692 -H -1.30689466 0.81313694 -1.10847020 -0.31259936 0.45084947 -1.33025110 -H -1.54448974 0.86908054 0.44518307 0.36788398 -0.42950827 0.96351665 -H -0.50368422 2.06107283 -0.11290810 0.82899874 2.59658194 -0.09499387 -H -0.39195374 -1.00987840 1.22345853 1.58606696 0.39975649 -2.16393948 -C 0.49536812 0.06768304 -0.25883231 1.10091496 4.08202076 2.03908420 -C -0.71967560 1.07480729 -0.25068209 -0.43911088 -3.42091227 -0.53953409 -O 0.26399750 -1.06446505 0.40613246 -2.10176468 -3.20493293 2.12371302 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.09542465209961 pbc="F F F" -H -0.35171014 -1.23860943 0.78162998 -0.09286402 0.35349351 -0.34964344 -H -0.89992207 -1.02311003 -0.84587514 -0.21300642 0.38663769 -0.54876161 -H -1.89754415 0.72374153 0.53332204 -2.11412406 0.05731208 0.27586073 -H -0.46503380 0.94976103 1.47013557 0.61122411 0.42207772 1.38594162 -H -0.61124974 1.68462539 -0.21108913 -0.18321553 -0.60750276 0.75422192 -H 1.38375020 -1.13156581 -0.80640858 -0.09674357 0.73621285 0.32522589 -C -0.37693313 -0.48054373 -0.06296617 2.36051440 -0.08746529 1.26565552 -C -0.87112123 0.83819431 0.51595408 1.37919950 -0.20678508 -2.87933612 -O 1.11587191 -0.26636687 -0.39812335 -1.65098429 -1.05398083 -0.22916472 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.195072174072266 pbc="F F F" -H -1.20407844 -0.20290366 -0.79603624 -0.48951370 -0.49672294 0.02205214 -H 0.43397889 -0.27202615 -1.43540001 -0.11875404 0.08095792 0.39194062 -H -0.92860657 1.46455991 0.79329157 0.59013140 0.14199448 -0.81860524 -H 0.84844530 1.80163693 0.52674693 -1.02731180 -0.79218960 -0.91556859 -H -0.33209759 1.90583551 -0.96052092 -0.00088479 0.18801695 0.59182751 -H 1.11719620 -1.41403484 0.26118848 -0.04363220 0.02398528 0.01831934 -C -0.16735581 -0.13545600 -0.49191698 1.23105526 0.69379926 0.46720457 -C -0.10821734 1.37290263 -0.00393845 0.26737517 -0.48520294 0.78277403 -O 0.21091472 -1.13587058 0.47371089 -0.40846542 0.64536178 -0.53994417 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.150455474853516 pbc="F F F" -H -0.32362112 -0.14867784 -1.44442940 -0.19811870 -0.57824093 -0.87419754 -H -0.20780151 1.30655897 -0.52683109 0.43788254 1.19668174 -0.34342611 -H -1.20843923 0.61122775 1.49191213 -0.02623620 -0.80891836 -1.29750717 -H -2.21425056 0.04831469 -0.02989157 0.54044092 0.03904148 0.52355552 -H -1.14750361 -1.07564795 0.83200109 -0.02674188 -1.20965457 0.46485963 -H 1.88812280 0.45175087 -0.12007371 0.64662582 1.09315121 -0.20923918 -C -0.13024573 0.24891722 -0.48168883 0.89549947 -0.30442122 1.81899726 -C -1.23677599 -0.06797044 0.53608209 -0.05036035 1.37433457 -0.02506423 -O 1.22860217 -0.21112122 -0.05360185 -2.21899152 -0.80197370 -0.05797820 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.944610595703125 pbc="F F F" -H -0.26223934 -1.16456175 0.96429271 -0.17502180 0.05987357 -0.96616626 -H 0.67303199 -1.25327516 -0.57727122 0.74327660 -0.43287122 -0.30007938 -H -0.55284941 0.87162542 -1.43118596 -0.77530330 -1.11451960 0.38591385 -H -1.87018061 -0.53204900 -1.19269252 0.25476849 -0.27111331 -0.32496536 -H -1.49502802 0.57640511 0.12523855 -0.22530660 0.09396864 -1.18189943 -H 0.35906333 1.30071318 0.69329977 0.93897372 -1.45441258 -0.06042467 -C 0.05259300 -0.61427349 0.01767353 0.70157486 0.73382807 1.67500508 -C -1.03021741 0.03379804 -0.78466767 0.16669634 2.04889750 1.71422660 -O 0.93216962 0.44833827 0.66513222 -1.62965846 0.33634907 -0.94161034 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.06693649291992 pbc="F F F" -H -0.70867413 -1.40105057 0.36126965 0.16360191 0.59745532 -0.44544894 -H -0.84443343 -0.21691877 -1.13109469 -0.16836886 -0.87142467 -0.44410437 -H -1.45680499 0.82080781 1.38907349 -0.78413481 -0.35976720 0.40303648 -H 0.09715190 1.30590200 0.98460507 0.50707197 -0.02304215 0.19569795 -H -1.08668125 1.54583621 -0.20493662 -0.26941493 0.13948275 0.13745499 -H 1.07107162 -0.70961398 -1.22858274 0.75833875 -0.05320106 -0.01975962 -C -0.40353262 -0.43389323 -0.15351300 0.90157455 0.24828260 0.68094677 -C -0.77760088 0.81788599 0.56113285 0.34054554 0.84865046 -0.08715132 -O 1.07109416 -0.37308744 -0.31672978 -1.44921422 -0.52643621 -0.42067200 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.12384033203125 pbc="F F F" -H 0.01817897 -1.49328494 -0.05659591 0.48124743 1.50506687 -0.49265805 -H 0.65538251 -0.36167884 -1.32732689 0.15774515 0.21649557 0.01917917 -H -1.43782163 1.20853281 -0.59925377 0.42062783 -0.23891635 0.18923904 -H -1.65486801 -0.39125618 -1.16463470 -0.95074999 -0.94645464 -1.27552187 -H -1.65917587 -0.14666268 0.55294853 -0.52732742 0.00654209 0.53473997 -H 1.07995844 1.14972806 0.49569935 -0.10360474 -1.43172717 0.34586483 -C 0.18310152 -0.32337916 -0.32020968 -0.47388831 -3.28661060 -0.84732312 -C -1.20426893 0.12925155 -0.38454741 -0.27572489 1.64288330 0.58223450 -O 0.95541656 0.14781761 0.66130334 1.27167499 2.53272080 0.94424552 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.79163360595703 pbc="F F F" -H -0.04255421 1.56668818 0.01788702 0.90233904 -1.68705463 -0.21636039 -H 1.05471754 0.56116134 1.04669380 -0.27766058 -0.51718694 -0.58819216 -H -1.55880034 0.81087196 1.29496253 0.16416897 -1.24243307 0.06280311 -H -1.58161366 -0.47022325 0.01190296 -1.80351579 0.23246089 -2.53434706 -H -0.97167671 -1.04636991 1.19406116 0.41020826 -1.23890114 2.28552198 -H 1.59856522 -0.06954515 -1.16356325 -0.13260414 0.03593200 0.13092482 -C 0.26468632 0.40615723 0.24422495 -0.28330469 2.24117470 -0.51733828 -C -1.05550230 -0.07565805 0.80595040 1.38648915 1.56176805 0.08869493 -O 0.68818450 -0.33341008 -0.93968254 -0.36612013 0.61424017 1.28829288 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.06905746459961 pbc="F F F" -H 0.47758278 0.61857837 -1.24618781 0.63154602 -0.06268625 -0.48961931 -H 0.01664029 1.54355824 0.11271945 0.22952263 0.71139199 0.82560903 -H -1.22543061 -1.25839901 -0.46621364 -0.04015766 1.42771029 -0.50656891 -H -1.85391831 0.01138291 0.59865588 0.21431868 0.14520711 -0.43590584 -H -1.65393519 0.58810729 -1.13144588 -0.55281579 -0.75342143 -0.04126304 -H 1.94995213 -0.19628181 0.31692055 -1.46945560 -0.30729958 0.41944453 -C 0.17142476 0.53506911 -0.21118893 -1.11257362 -2.49182987 -0.08899149 -C -1.27537262 -0.10714728 -0.35671574 0.94619852 -0.05081707 1.03019202 -O 0.97287863 -0.40366989 0.54070151 1.15341699 1.38174438 -0.71289682 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.28339767456055 pbc="F F F" -H 0.24758257 -0.92822391 1.25464034 -0.05834983 0.49550164 -0.70361662 -H -0.41986144 -1.27777207 -0.36595082 -0.13507248 -0.44151685 -0.10428923 -H -2.00712609 -0.12329668 0.72539151 0.00332195 0.21774343 0.13338450 -H -1.08242631 1.33706737 1.05063272 0.24979962 0.68743432 0.46350890 -H -1.53627825 0.83996123 -0.60546941 -0.07803696 0.43865421 -0.74502826 -H 1.62701762 0.67643887 -0.27870485 -0.05335983 0.35763618 0.48313811 -C -0.03179303 -0.46380234 0.23690787 0.53755593 0.33876354 0.21850570 -C -1.18846011 0.53466594 0.35732582 0.12144786 -1.58003402 0.22344854 -O 1.11575234 -0.08631387 -0.55826092 -0.58730620 -0.51418257 0.03094837 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.17845153808594 pbc="F F F" -H -1.13143122 -0.78159052 -0.66933954 -0.05423543 0.58536959 0.06489049 -H -0.82435703 1.13563550 -0.75330025 0.03172422 -0.94318902 0.10500482 -H -1.40075326 0.32629916 1.67528307 0.30437887 -0.04503049 -0.09360127 -H -0.08917021 -0.89786512 1.36175716 0.01192150 0.02950908 0.56750113 -H 0.34244251 0.81305259 1.59958088 0.30147767 0.38189006 -0.02311657 -H 0.64574999 -0.75087041 -1.44186890 0.32587051 -1.38692725 -1.84742212 -C -0.50973302 0.09957718 -0.36074263 0.58370459 1.06783116 1.32905161 -C -0.40550807 0.14484778 1.20704710 -1.10212517 -0.80743146 -1.09198236 -O 0.84182662 -0.17379744 -0.74695879 -0.40271699 1.11797833 0.98967433 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.2337532043457 pbc="F F F" -H -0.55503523 1.25074482 0.77258784 0.60494196 0.57968318 0.17868312 -H -0.91845751 -0.37536076 1.12805080 0.21636276 -0.00565819 0.05378352 -H -1.86949515 0.47977856 -1.07794178 0.23675317 -0.26136696 -0.00954245 -H -0.14065497 0.50648063 -1.64202893 -0.15190284 0.29897410 -0.20716713 -H -0.74248308 -1.05442584 -1.22555923 -0.48828465 0.67311913 0.23248483 -H 1.43908560 -0.08066454 -0.28048787 1.32863665 0.61353862 -2.49118519 -C -0.29593113 0.24552613 0.44090691 -0.48242593 -1.27906895 -0.06969926 -C -0.85715353 0.04417224 -0.93890971 0.54044050 -0.66165125 -0.36748075 -O 1.04113448 -0.26334199 0.52034479 -1.80452144 0.04243051 2.68012333 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1772346496582 pbc="F F F" -H 0.79839706 -0.02013980 -1.30097580 0.24818462 -0.29681009 0.13210431 -H 1.48666537 0.69434744 0.21900433 -0.60612148 -0.38632303 -0.06045058 -H -1.59543419 0.39793083 -0.68294728 0.93916166 0.75637925 0.13275434 -H -1.03883982 1.26253366 0.80856633 0.19350678 -0.45905223 -0.49919018 -H -0.60612065 2.04841876 -0.59915233 0.01197524 -0.17222559 -0.59208912 -H -0.38577902 -0.88672221 1.20657825 0.82712519 -0.15069062 -1.11727083 -C 0.58048350 0.17473058 -0.23576914 -1.31454849 -0.41606307 0.33615938 -C -0.71361017 1.00579262 -0.25916940 -0.48765445 0.03244755 1.17736495 -O 0.18436360 -1.10657597 0.39353073 0.18837130 1.09233785 0.49061787 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.064273834228516 pbc="F F F" -H 0.49078825 -0.96791571 -1.04088557 -0.45932427 -0.10807136 0.62504888 -H 1.41182303 -0.49462011 0.26541150 0.74186498 0.16241676 0.76695979 -H 0.39722344 1.70316470 0.22821823 -0.38783270 0.04141335 -0.97787374 -H 0.95162618 1.41694629 -1.43920684 0.30112773 -0.17452066 -0.36299640 -H -0.74853361 1.10384762 -1.00942445 -1.65697312 0.37305138 -0.69148099 -H -0.56867528 -0.21833080 1.64278841 -0.04805896 -1.17263091 -2.31496382 -C 0.43259934 -0.29110345 -0.12292280 -0.37030631 -1.62520885 -1.63364816 -C 0.24392404 1.04656553 -0.70769185 1.34807253 1.16587675 2.65801573 -O -0.62978148 -0.72742885 0.70878321 0.53143024 1.33767354 1.93093896 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.157310485839844 pbc="F F F" -H 0.49859813 -0.45932370 -1.37894857 0.14168051 -0.24774289 0.62102199 -H 0.94271082 -1.17711627 0.34546798 -0.21215193 0.34114826 -0.56354105 -H -0.11299770 1.78658581 0.41510767 0.75926477 -0.94774628 -0.71049428 -H 1.23514032 1.04052997 1.23432934 -0.03883437 -0.10678467 -0.87587106 -H 1.42268026 1.39157152 -0.57422441 0.45791581 0.58382535 -0.14786312 -H -1.55034566 0.18404335 -0.14999197 0.93574703 -1.08841324 0.20294461 -C 0.34961507 -0.41842833 -0.24944805 -0.17326561 1.14270723 0.16802588 -C 0.76223862 1.04357386 0.19777521 -0.77355951 -0.28186524 1.37859488 -O -0.98817855 -0.64366174 0.04561086 -1.09679651 0.60487151 -0.07281789 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.179622650146484 pbc="F F F" -H 0.10798294 -1.01824415 0.95314550 0.19743511 -1.14389253 1.65015364 -H -0.78625536 -1.09558618 -0.56296903 -0.32667619 -0.10687610 0.32680708 -H -1.49128830 1.32317746 -0.32791734 0.63473058 -0.97095191 1.07941198 -H -1.68614542 0.54831725 1.29786742 -0.37880075 -0.12050468 0.58850169 -H -0.24186487 1.54005516 0.84554434 0.39106536 0.37051862 0.62336451 -H 1.28511345 0.61904734 -0.52745336 -0.03875834 -0.80309004 -0.16426376 -C -0.18310437 -0.46986958 0.12398291 -0.38932282 0.32994562 -1.63671672 -C -0.93692654 0.76202345 0.56465316 -0.30485168 0.85388678 -2.51857281 -O 1.01792240 -0.34016716 -0.62268233 0.21517861 1.59096456 0.05131471 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.965213775634766 pbc="F F F" -H 1.26452911 0.98846841 0.02272929 -0.23247543 -0.08397007 0.07939127 -H -0.13996787 0.79607749 1.16535187 -0.26382178 0.92495084 1.55622697 -H -1.64944255 1.06161404 -0.33201370 -0.72597808 0.19050805 0.10707460 -H -0.66181016 0.91604763 -1.78647995 0.56642401 0.59661722 0.06891144 -H -0.95764571 -0.53006238 -0.98011541 -0.48805827 1.15956044 0.30099151 -H 0.94508404 -1.07166362 1.29742265 -0.81604111 0.07092106 -1.64946985 -C 0.29393744 0.48785290 0.26384723 0.63966697 -1.16064274 -1.13550842 -C -0.78373873 0.58673030 -0.74870378 -0.37328196 -1.63895619 -1.38399601 -O 0.44318128 -0.94288814 0.40260509 1.69356573 -0.05898875 2.05637836 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.083187103271484 pbc="F F F" -H -0.11736089 -1.28249347 0.80036253 -0.49110839 0.44264734 -0.54724038 -H -0.80614871 -0.94471705 -0.91126347 0.26273668 0.06418556 0.41330296 -H -1.91107130 0.64318830 1.15354264 0.43362844 -0.04087278 -0.16058247 -H -0.16054371 1.20034182 0.99554086 1.05865753 1.21614897 1.48683751 -H -1.20811892 1.53955460 -0.34999198 0.03311116 -0.95741111 1.00062358 -H 1.66420519 -0.16061258 0.29807547 -0.23216701 -0.05109027 -0.32265258 -C -0.24444062 -0.51800913 -0.04047547 -0.34249789 0.13624474 0.48897412 -C -1.00481844 0.80721277 0.53364462 -0.14291897 -1.10408926 -2.71836972 -O 1.09770846 -0.27989888 -0.49535254 -0.57944155 0.29423699 0.35910699 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.11373519897461 pbc="F F F" -H 0.21366085 1.44388795 0.41498259 -0.30330577 -0.38092381 0.23934662 -H 0.07758629 0.00686390 1.51170611 -0.56740546 -0.01792878 0.57428169 -H -1.27693391 0.77519697 -1.10269487 -0.01153487 0.10661880 -0.60776514 -H -1.20351803 -0.94012135 -0.87156069 -0.30245584 -0.94420958 0.01575915 -H -2.14968514 0.32962009 0.24361902 0.07378881 -0.82086354 -0.17168665 -H 1.08192790 -0.05283832 -0.94962567 0.41124249 0.07320286 -1.31259394 -C -0.00527526 0.33689037 0.48572493 0.73040116 -0.31889558 -0.74356246 -C -1.26545668 -0.01500013 -0.34953946 0.44463804 2.14116049 1.23076129 -O 1.15905631 -0.34017873 -0.05475994 -0.47536868 0.16183923 0.77545929 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.05584716796875 pbc="F F F" -H 1.19939137 0.60612690 -0.44378665 0.78747129 0.10619503 -0.05612020 -H 0.23565488 1.17764926 0.96966571 0.19316107 -0.69799435 -0.49186945 -H -0.84007525 -0.32318664 -1.43967485 0.13967003 0.96802461 -0.24894318 -H -1.81212831 0.65231854 -0.45649090 -0.02984263 0.37757882 0.27466393 -H -0.62627298 1.60020828 -1.50102794 -0.08268401 -0.95773149 0.53333718 -H -0.19387662 -1.46234047 0.43898192 -3.01220226 -2.21298599 -1.16290987 -C 0.30580345 0.40327165 0.12150545 0.05664581 0.28429204 1.30289984 -C -0.78684801 0.66535860 -0.85759151 -0.53982925 -1.25648737 -0.73535943 -O 0.48940384 -0.94410771 0.70581114 2.48760986 3.38910913 0.58430117 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.259979248046875 pbc="F F F" -H -0.12780376 -0.69073582 1.39290583 0.04498825 0.04939619 -1.09443951 -H -0.70513570 -1.30181491 -0.31139439 0.05230401 0.54866928 0.61340326 -H -2.00693536 0.72762829 0.55261672 -0.45581293 -0.24176073 -0.32132709 -H -0.70010930 1.74593604 0.67472708 0.60625815 0.07884327 0.17927733 -H -0.97455752 1.15204120 -0.96356696 -0.40020293 -0.00815687 0.22384807 -H 0.97884309 -0.25026563 -1.19869602 -0.01498100 0.23885688 -1.50016570 -C -0.20273270 -0.44872296 0.26294968 0.14288253 -0.01799379 0.39519870 -C -1.02024996 0.86822689 0.11276854 0.65595567 -0.64074534 -0.33387643 -O 1.14077103 -0.40212861 -0.29128560 -0.63139182 -0.00710891 1.83808124 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.2613525390625 pbc="F F F" -H -0.20290910 0.38645238 -1.46244097 -0.21508244 0.20308119 0.56606865 -H -0.03362699 1.54086936 -0.06965285 0.07261518 0.17670228 0.05727759 -H -0.96741033 -0.31641316 1.59644186 -0.24671672 0.25537091 -1.62031960 -H -2.27625704 0.03668657 0.34594560 0.33943850 0.58845973 -0.11829457 -H -1.28713083 -1.29729915 0.11967940 0.33754456 -0.17309362 -0.07529756 -H 1.58047342 -0.47358945 -0.90046757 -0.42505294 0.32783645 0.75477749 -C -0.06559603 0.47780716 -0.33780286 -0.60107374 -0.91290689 -0.35479546 -C -1.20672858 -0.24624898 0.43431422 0.39357129 -0.34458095 1.33091307 -O 1.15583563 -0.16615722 -0.04911015 0.34475622 -0.12086907 -0.54032946 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.29178237915039 pbc="F F F" -H 0.91244197 0.99991053 0.73176575 -0.38247505 -0.46016264 -0.18168017 -H -0.77515584 0.62214071 1.07571030 -0.63779151 0.32386377 0.27895650 -H -0.34027782 1.91347194 -1.14984214 0.33479291 -1.32690620 -0.00040185 -H 0.35712811 0.19129249 -1.81404722 -0.48132122 0.79111248 0.78455555 -H -1.36053073 0.45254761 -1.27932668 0.44814980 -0.00625832 0.01971571 -H 0.15409358 -1.16634929 1.53224921 0.17733639 -0.09573984 -0.87091410 -C 0.01255054 0.37770012 0.38719812 1.29467010 -0.21278375 -0.26065674 -C -0.30041802 0.75103939 -1.04467988 -0.47825938 0.26270887 -0.46227562 -O 0.28233239 -1.03725147 0.55048817 -0.27510223 0.72416556 0.69270086 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.037776947021484 pbc="F F F" -H 0.96516812 -0.33228186 -1.28895855 -0.58682549 -0.06634129 0.04685815 -H 1.16606653 0.74165446 0.10405645 1.37774122 0.10418715 0.19206834 -H -0.59194696 1.60894394 -1.22245324 -0.18732312 1.29639411 -1.77828598 -H -1.67219210 0.48192069 -0.23891138 0.38951689 0.23214290 -0.61250919 -H -0.71586919 1.70119441 0.53590089 0.33113840 -0.54027861 -0.72694671 -H 0.85357594 -1.64271033 0.49529442 -0.41896778 0.15254024 0.33817011 -C 0.48782420 0.05380664 -0.36551985 -0.97155344 0.09207213 1.82185721 -C -0.69488925 1.02053571 -0.38087708 -0.88533700 -1.42315912 2.14924002 -O 0.15507822 -0.96779591 0.66206515 0.95161033 0.15244257 -1.43045211 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.158164978027344 pbc="F F F" -H 0.31816244 0.14452600 1.37647557 0.57121634 -0.43004936 0.27127248 -H -0.23831965 -1.35139012 0.55610216 -0.38190529 -0.87461460 0.19963118 -H -1.88750529 0.05489248 0.82359827 -0.29719514 0.52670825 -0.33794242 -H -1.08996868 1.61655414 0.51238221 0.27808908 -0.06675945 0.02311694 -H -1.60323930 0.66992581 -0.89396566 0.36252117 -0.39770311 0.46832529 -H 0.89879978 -0.28727642 -1.40954208 -0.79179513 -0.12729183 -1.18937409 -C 0.01193100 -0.32288566 0.43166137 0.51193964 1.56465805 -1.21921778 -C -1.16713226 0.58135724 0.14491913 -1.04555845 -0.46481761 -0.07442042 -O 1.09406924 -0.24750277 -0.49363402 0.79268789 0.26986977 1.85860896 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.24161911010742 pbc="F F F" -H 0.68660885 0.49559763 1.28837276 0.03230508 0.09270695 -0.14593008 -H -0.98706412 0.75487256 0.83931172 -0.52043724 0.12184793 0.14600123 -H -0.34891057 1.73289192 -1.07261956 -0.28717527 0.34107730 -0.38269621 -H 1.32444668 1.31833196 -0.87915492 0.42991453 0.10517099 -0.05507354 -H 0.24878167 0.12207148 -1.59131861 -0.11772205 -0.36047402 -0.58194637 -H 0.53472072 -1.56434572 0.44453964 1.16173100 -0.54396284 0.12913671 -C -0.05528554 0.35630235 0.47668388 0.34518653 -1.79168391 -0.05315341 -C 0.32028383 0.90862101 -0.86900246 0.06826679 0.32896167 0.79331863 -O -0.29088444 -1.12980807 0.35567576 -1.11206937 1.70635617 0.15034299 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.21242141723633 pbc="F F F" -H 0.84122097 0.58487809 -1.06724954 0.00556771 0.05209345 0.45664716 -H -0.01841708 1.49229193 0.22423053 -0.02270328 -0.21002375 -0.03590023 -H -1.67434931 0.47434360 -1.52266598 0.68560982 -0.46028227 0.29807565 -H -1.00431812 -1.21206057 -0.96714193 0.07938159 -0.12833236 -0.38173550 -H -1.86174965 -0.12920724 0.15787154 0.66273946 -0.18268323 -1.11952627 -H 0.48947492 0.03334466 1.61591470 0.49595249 -0.52549005 -0.14159897 -C 0.16868588 0.46786246 -0.17023061 0.56613672 -0.20951860 -1.28797793 -C -1.11815667 -0.14967249 -0.75779951 -1.15908909 0.75543433 2.24845219 -O 0.91607070 -0.31730321 0.79488671 -1.31359541 0.90880239 -0.03643608 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.25724792480469 pbc="F F F" -H -0.44728652 0.60284299 1.22761893 -0.34317049 0.27925834 0.34914088 -H -1.36723220 -0.59332013 0.21072909 -0.11442275 0.01329276 0.14026916 -H -0.85730404 1.87175918 -0.63465297 0.08258283 -0.42767709 -0.18578316 -H 0.77340764 1.25954711 -0.76504487 -0.16426149 -0.12424475 -0.53386247 -H -0.65934753 0.53229511 -1.82505310 0.49839520 0.10387421 0.33130589 -H 0.44736433 -1.69245350 0.30811679 -0.70074046 -2.60538530 -0.56936479 -C -0.45757788 0.02310747 0.30806690 0.48127386 -0.75498754 0.24195389 -C -0.28349811 0.92237508 -0.84485084 -0.21452069 1.01220489 -0.10703188 -O 0.68921334 -0.83464485 0.49609205 0.47486401 2.50366449 0.33337232 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.16668701171875 pbc="F F F" -H 1.32841802 0.60740465 0.46938854 -1.26942289 0.07081670 0.08482945 -H -0.39557299 0.70456243 1.33976007 0.74647266 -0.57155740 -0.77053428 -H -0.14215858 0.36128426 -1.83463037 -0.37752098 0.88774270 1.59063470 -H -1.58449900 0.76534057 -0.74038917 0.51823550 0.29557729 -0.11083281 -H -0.12794854 2.04310441 -0.87038398 -0.72909033 -1.54842210 -0.03567400 -H 0.80230725 -1.39874303 -0.28180012 0.23307621 -0.06958977 -0.29930285 -C 0.19202305 0.29560998 0.41792962 0.87995636 0.66364592 0.13836062 -C -0.47082311 0.90932488 -0.81513822 0.69764411 0.28666726 -1.10577750 -O 0.21675745 -1.09885716 0.41901806 -0.69935048 -0.01488060 0.50829679 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.118804931640625 pbc="F F F" -H 0.53515613 1.44856274 -0.39321142 -1.15962005 -1.49310017 0.98106074 -H 0.05051904 0.93498057 1.25994575 -0.01451071 -0.45772183 0.02786794 -H -1.97309482 -0.40521792 0.43981376 -0.27138111 -0.07022931 0.53806472 -H -1.86047494 0.85462427 -0.84318417 0.30577320 -0.44256514 0.28682470 -H -1.09915912 -0.80905598 -0.97679740 -0.09506746 -0.03407435 -0.36206698 -H 1.20517969 -0.63753670 -0.85983819 -0.00797161 0.07732156 1.02682471 -C 0.08839181 0.48271561 0.24974233 0.57609701 1.91741645 -1.73543787 -C -1.32224679 0.02606908 -0.30368409 1.17234373 0.69549733 -0.13446556 -O 1.12412250 -0.46937618 0.12700813 -0.50566310 -0.19254488 -0.62867230 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1517333984375 pbc="F F F" -H 0.92428190 -0.10735104 -1.18993652 -0.23333575 0.44789112 0.42420959 -H 1.16554499 0.84158689 0.41149220 -0.02821866 -1.02509558 -0.37445974 -H -1.44273829 0.86893684 -1.08725214 0.22082818 0.02120192 -0.38737789 -H -1.33822823 1.09760463 0.56000686 -0.60132217 -0.31333214 1.50705147 -H -0.21399735 2.01352620 -0.26493531 -0.49514008 0.35025039 -0.62858164 -H 0.01260335 -1.06267071 1.30230665 -0.15506828 0.22364548 0.54564881 -C 0.45441097 0.16143377 -0.19756737 1.22822416 -0.66222644 0.60829204 -C -0.71126169 1.02660239 -0.28345099 -0.14533639 0.99778831 -1.03918290 -O 0.24898311 -1.12199736 0.37800267 0.20936909 -0.04012299 -0.65559936 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.9841423034668 pbc="F F F" -H 0.09067214 -0.60372180 -1.25219560 -0.46504688 -0.46094528 -1.42813635 -H 1.42088604 0.20008162 -0.49868277 -0.94153082 0.00587571 0.31104994 -H -0.30699417 1.65664852 -1.24646235 -0.01422140 0.52028114 -0.67153919 -H -1.62103784 0.92771709 -0.38514778 -0.47710538 0.49560592 0.79872143 -H -0.02730126 1.87499952 0.45147696 -1.37696433 -0.10014243 0.07055208 -H -0.63817215 -1.45237148 0.61663508 0.97590184 0.36205786 0.11493669 -C 0.30854937 -0.08018395 -0.35982025 0.97986692 1.20766687 -0.01255488 -C -0.58830714 1.24900377 -0.29200858 2.57998037 -1.73059988 0.05293664 -O 0.27811217 -1.04153156 0.63512838 -1.26088047 -0.29980004 0.76403368 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.16456604003906 pbc="F F F" -H 0.68908334 1.36016321 -0.32532719 -0.57538795 -0.83011997 0.26391140 -H -0.51781327 0.94360149 0.95036465 -0.58767104 0.47006643 -0.26336828 -H -1.23695958 0.92309296 -1.52914059 0.01227165 -1.20604038 0.66872483 -H -0.33414212 -0.56386900 -1.83414400 -0.34639245 0.13750629 0.87898529 -H -1.80589056 -0.66114938 -0.66458958 0.76653200 0.42932439 -0.08161445 -H 1.43801570 -0.75217897 0.31405899 1.90450966 -1.03915787 -1.50618696 -C 0.00822983 0.51094770 0.09216145 0.66720414 0.29665512 0.42522851 -C -0.89497375 -0.05698301 -0.97189426 -0.25818083 1.05947268 -1.44153154 -O 0.77697664 -0.41961125 0.85500145 -1.58288515 0.68229330 1.05585122 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.17822265625 pbc="F F F" -H -0.07358462 -1.41361403 0.76837456 -0.05546547 1.08958340 -1.10858631 -H 0.65799212 -0.96276224 -0.85884506 0.29195452 -0.39573163 -0.23605636 -H -0.79041332 0.96104932 -1.25512874 0.16309641 0.20273072 -0.58533221 -H -1.72755873 -0.69805503 -1.25084853 0.85383677 1.04743540 0.48045331 -H -1.85703683 0.56278944 0.03888455 0.26290828 -0.20657811 0.06840354 -H 1.35186255 0.04723544 1.30575871 1.16108131 -0.88457942 1.76958621 -C 0.13601933 -0.52326035 -0.00381460 -1.81744361 -1.79649591 -0.12601832 -C -1.12277102 0.11752302 -0.67112237 -0.71190846 -1.43550336 0.60121500 -O 0.89432633 0.39920068 0.58553505 -0.14805961 2.37913895 -0.86366504 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.18095779418945 pbc="F F F" -H -1.41126001 0.20548540 -0.65762252 0.65615636 -0.38597864 0.32709968 -H 0.16220686 -0.16736737 -1.53210127 -0.53338802 0.26473349 1.03915727 -H 1.38493526 1.19145072 0.13341306 0.18187624 -0.09523521 0.15952191 -H 0.07247864 2.09713674 -0.45356733 -0.65132439 1.45361078 -0.78764439 -H -0.09495670 1.24150884 1.18212354 0.29884416 0.51655388 -0.52578628 -H -0.49664462 -1.90761495 0.40455002 -1.14388216 -0.65879375 -0.37295800 -C -0.29652917 0.02358683 -0.46628591 -0.24651465 -1.08300018 -1.72012973 -C 0.29115254 1.26096022 0.11829686 0.28540370 -1.83075929 1.69827092 -O 0.02811752 -1.13201404 0.31939489 1.15282893 1.81886876 0.18246886 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.233360290527344 pbc="F F F" -H -0.15148827 -1.35035133 0.76135671 -0.21035910 0.05083640 0.19021949 -H -0.80267864 -0.80989528 -0.84154791 -0.21723193 -0.56910312 -0.12426981 -H -2.00591731 0.60652161 0.75241864 0.29093289 -0.03699016 0.28517848 -H -0.27212241 1.19589520 1.30898750 -0.87173498 0.04210142 -0.48752853 -H -0.96731824 1.41409457 -0.34673324 0.12883979 1.27051878 -1.38800585 -H 1.71603572 -0.16213205 0.17209864 -0.03882934 -0.00831977 0.17873767 -C -0.19971547 -0.52890903 0.02669811 -1.39598560 0.83345342 -0.03398198 -C -0.94799846 0.79560328 0.48240569 1.13542581 -1.84770703 1.89473188 -O 1.01797938 -0.25663015 -0.49599472 1.17894220 0.26521003 -0.51508141 -9 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.1541748046875 pbc="F F F" -H 1.01598990 0.08086265 -1.15841818 0.14907949 0.08070864 0.68551779 -H 1.21715641 0.75364500 0.62585139 -0.10496048 -0.17971307 -0.36878985 -H -1.48522282 0.55315340 -1.07258546 0.52446461 -0.06977853 0.11015130 -H -1.29128170 0.91950756 0.57906133 -0.51197505 0.58642936 0.92268169 -H -0.57219154 2.05329633 -0.80743259 -0.18581818 -0.61030984 0.77611351 -H 0.90730023 -1.55654693 0.90237933 -0.36964923 0.45201182 -0.41256300 -C 0.58286500 0.23090702 -0.12661968 -1.58466268 -0.87855947 -0.30734342 -C -0.78169644 1.03511560 -0.34571803 1.32016551 -0.55227721 -1.17561984 -O 0.16231921 -1.12713671 0.41324323 0.76335585 1.17148829 -0.23014808 diff --git a/examples/fine-tuning/output.xyz b/examples/fine-tuning/output.xyz deleted file mode 100644 index ef84c8256d..0000000000 --- a/examples/fine-tuning/output.xyz +++ /dev/null @@ -1,1100 +0,0 @@ -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.0390625 pbc="F F F" -H 0.16712676 -1.19985032 0.84958249 -34.82896423 4.96852112 -8.54056358 -H -0.93496192 -0.92263609 -0.68150204 17.84079170 -17.85233498 -2.40140867 -H -1.75179350 0.29946017 1.28426456 0.94846511 5.98354006 2.19156861 -H -0.20725261 1.35456109 1.05486238 -20.64279175 0.65967178 1.42306924 -H -1.47331512 1.17441297 -0.27787521 -2.82535601 9.65400982 2.87609911 -H 1.05895495 -0.40161255 -1.43156576 3.45053220 0.19904411 -19.77697563 -C -0.17406277 -0.48797864 0.01855790 -16.05833626 -27.36904335 40.90397263 -C -0.98570275 0.68695664 0.58412528 36.46515274 -0.03215122 -0.25372386 -O 1.06846392 -0.16863939 -0.50269055 15.65050888 23.78874588 -16.42203522 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.96875 pbc="F F F" -H 1.18129134 0.88525915 -0.17645317 -27.21807671 -15.69170475 0.06881475 -H 0.17896233 0.92701423 1.19442391 -12.05380058 -10.41809273 -0.37571430 -H -0.96660519 1.58609307 -1.40722394 9.82939720 7.67926311 12.33207703 -H -1.02901304 -0.11620693 -1.33654571 -9.13970947 -40.47310638 -37.92221451 -H -1.95838618 0.69792765 -0.11042000 17.13274384 7.58675146 -14.08754826 -H 0.22355606 -1.66335166 0.81210607 -32.38633728 -3.78321457 12.73365688 -C 0.22927937 0.34043264 0.22884318 40.46192932 72.46681213 3.47402859 -C -0.98169100 0.72626406 -0.70885265 -11.21500397 -16.15575409 51.21688843 -O 0.71408975 -0.94681150 0.42485929 24.58885956 -1.21094704 -27.43999481 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.0234375 pbc="F F F" -H -0.16287301 -0.64302266 -1.31618953 0.03001976 -5.27653360 -8.36763763 -H 1.27993143 0.23446093 -0.84324062 6.63071203 9.84734631 1.27785587 -H -0.15128420 1.86927974 0.33956012 11.31292343 22.42266083 8.95808411 -H -0.73139244 1.33792961 -1.27271819 -26.18114090 30.46622276 -6.65668583 -H -1.58192611 0.89916372 0.35305250 -8.34336090 -12.62484932 -8.77257824 -H 0.47292662 -1.91071820 0.44558433 -5.90938759 72.24982452 4.29616833 -C 0.28678676 -0.08054401 -0.47353047 -32.47551727 -18.50226593 2.67830658 -C -0.66671067 1.10165906 -0.21085352 38.04743958 -18.25712967 -18.63014793 -O 0.34024510 -0.87922674 0.65828067 16.88831329 -80.32527161 25.21662903 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97084.2890625 pbc="F F F" -H 0.73682141 0.60933280 1.20367754 7.95183468 -8.78620911 -2.49927521 -H 0.20738342 -1.18308222 1.05047297 1.36623943 34.50095367 -16.22070312 -H -1.69259262 0.49096048 1.31016600 0.36815548 -2.57767081 -11.38502121 -H -1.30606592 1.32318795 -0.23431621 9.56408596 14.47986698 -4.33240700 -H -1.70920885 -0.40667254 -0.34700012 5.74871826 19.30013657 19.39294052 -H 1.35608721 0.56051379 -0.94232261 -10.37987328 -15.21052647 4.69059277 -C 0.23183474 -0.12985821 0.52582657 -1.28954744 -7.96475077 -3.83035326 -C -1.18366456 0.38676775 0.31135696 -26.53890610 -45.22958374 2.92035913 -O 0.86614728 -0.28079090 -0.75703090 13.20929813 11.48778152 11.26387215 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.640625 pbc="F F F" -H -0.87935394 -0.15919401 -1.21730030 29.33996391 5.00748205 10.24369717 -H -0.10909584 1.41295636 -0.83407068 5.10913944 -36.50934601 27.62299728 -H -0.93711597 1.02779722 1.56785154 -13.06422138 -21.33709145 -14.81551456 -H -2.14823914 -0.25472394 0.62550139 42.10529327 40.01485062 5.61671925 -H -0.83256197 -0.75066757 1.49935627 30.89716339 -15.19913387 5.04731464 -H 1.10102761 -1.19816208 -0.86612535 -6.33453274 28.45823669 14.07758999 -C -0.16215552 0.30163890 -0.42246819 -35.29025269 -11.49882698 -30.64363670 -C -1.01965809 0.11629742 0.87294358 -45.14426041 19.88119507 -4.51605892 -O 1.12685263 -0.31875229 -0.38700783 -7.61829090 -8.81737518 -12.63309860 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.1484375 pbc="F F F" -H 0.46401241 0.79285848 -1.38125646 -2.69535685 -31.61268234 34.74690247 -H 0.20788686 1.53876960 0.19087164 1.25599039 -33.98863983 -1.86644793 -H -1.77791131 0.57126886 -1.11048698 5.31007528 -17.09232903 38.93795013 -H -1.43207002 -1.09946346 -0.58902216 7.18286419 25.49542618 23.99403954 -H -1.94568193 0.23901528 0.70762861 20.87768173 -10.34843636 -12.05299091 -H 1.07884097 -1.25289726 0.08899116 -4.11447048 -29.55485725 -20.10785103 -C 0.16051447 0.47118190 -0.27603519 12.89453316 20.16091347 16.33007240 -C -1.29449856 -0.01470279 -0.19208422 -30.40490723 12.56509876 -74.00976562 -O 1.06572139 -0.39251262 0.48328918 -10.30640411 64.37550354 -5.97190666 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.7421875 pbc="F F F" -H 0.25646645 -0.70603085 1.24814153 25.71522522 -10.08522892 26.85139465 -H -0.74156523 -1.30415916 0.04132189 1.44443893 -14.67567253 -20.00976372 -H -1.84240460 0.32768947 1.12246835 29.38719368 15.24374008 7.80811119 -H -0.47651708 1.63510585 0.74587178 0.86040330 2.38451147 13.94720459 -H -1.64336371 0.94310844 -0.38378704 14.67098618 1.35355544 -12.71619034 -H 0.96245444 0.67635882 -0.73651159 13.23494244 27.79722214 -12.90417004 -C -0.07542610 -0.45712149 0.25290406 7.82659817 -17.39640045 -4.69144154 -C -0.96684676 0.68763745 0.47179201 -70.97950745 16.77282715 -11.51874161 -O 1.00191438 -0.27218050 -0.67238706 -22.16028595 -21.39455223 13.23359680 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.578125 pbc="F F F" -H -1.16740370 -0.04642054 -1.04643285 -8.88030910 1.13109541 18.31060791 -H -0.41837057 1.37343276 -0.37195045 6.49136543 46.40859985 -6.92691994 -H -1.21933401 0.63701469 1.72605324 -16.37244606 4.56741476 3.03838658 -H -0.76561308 -1.04364443 1.48839176 9.24428177 -16.99945259 2.71430254 -H 0.40770981 0.37763062 1.55269790 59.46301270 3.58975840 32.33614349 -H 1.52310145 -0.22711024 -0.23440266 -16.19089127 2.88142753 -9.99477768 -C -0.40725085 0.31780532 -0.30939537 17.78376389 -71.03981018 7.83108807 -C -0.49867448 -0.02438477 1.23740935 -53.14330673 17.69637871 -64.08495331 -O 0.78332508 -0.28782979 -0.89285743 1.60452843 11.76458836 16.77612686 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97068.09375 pbc="F F F" -H -1.08428407 -0.69356513 -0.54554743 -37.58895874 -29.07298660 -12.14659119 -H -0.78964877 1.07738078 -0.63811547 3.35807753 -28.93488312 3.04080176 -H -1.42217708 0.37218922 1.59026265 -37.27193451 19.71302605 -8.15143394 -H -0.31052443 -0.61642474 1.86346364 21.15550995 -32.40948105 -4.12896824 -H 0.14669883 0.96785182 1.68382132 17.59775543 23.15763855 -6.11005688 -H 1.53006959 0.12554468 -0.63059956 53.13542938 39.11641312 31.61091614 -C -0.39506549 0.04273486 -0.23225658 -7.72986841 75.52016449 -68.00195312 -C -0.44644767 0.21672186 1.17279291 9.49444771 -12.49141979 98.61545563 -O 0.75323790 -0.27254370 -0.91542000 -22.15045547 -54.59847260 -34.72817230 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97068.1875 pbc="F F F" -H 0.26198381 1.46392727 -0.13934629 -11.17178726 51.68268585 -10.78798389 -H 1.01269734 0.46978894 1.13741493 -2.08266711 -1.01758599 -7.82526684 -H -1.73269761 0.88549674 1.13283801 16.92361641 -54.13469315 -25.37759972 -H -1.63732576 -0.53755265 -0.24255852 4.42070341 11.18394947 21.02980423 -H -1.20171094 -0.82079589 1.52365041 10.65571022 -15.00712967 8.32062912 -H 0.26375070 0.03176322 -1.59627581 29.78089905 -25.56590271 24.56010818 -C 0.29654172 0.50469100 0.28007993 -13.24706268 -115.67521667 -2.45571518 -C -1.14907515 -0.11796465 0.69799167 -1.26319504 98.32299805 -11.19049454 -O 0.83102578 -0.38444224 -0.84862334 -34.01622009 50.21089554 3.72652054 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.5234375 pbc="F F F" -H 1.18544424 0.47993553 -0.77193564 25.59897232 9.26585674 -34.51202011 -H 0.21616322 1.49827003 0.28010052 -0.53944540 9.70970345 7.59429026 -H -1.54437828 0.79530865 -1.46921134 11.25824928 -1.58234978 -5.88364601 -H -0.93680513 -0.97794425 -1.18058586 14.41823483 14.88138008 -22.29190636 -H -1.69286156 -0.21725281 0.02235908 13.44946098 26.46628952 -15.10020924 -H 0.85485768 -0.10103213 1.66994977 2.00135183 3.09410191 2.34970760 -C 0.31831759 0.49814430 -0.15661292 -13.98167419 -29.97373772 27.66165161 -C -0.96531028 0.09022651 -0.83965904 -43.62123871 -42.54971313 44.30349731 -O 0.60643798 -0.53484958 0.83920366 -8.58391571 10.68846989 -4.12136459 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97069.875 pbc="F F F" -H 0.58942014 0.56850415 1.45765340 -0.53053284 33.12513351 -7.58248091 -H 0.19084583 -0.97177398 1.11895347 -17.89299202 3.63747978 -9.00043011 -H -1.91754603 -0.63864160 0.32633665 -11.10192013 16.96520233 -2.09381056 -H -1.74687612 1.20677948 0.04724915 -21.29485893 31.17698860 10.04915237 -H -0.99806798 0.04567495 -1.06048417 -21.30729294 1.12030053 -7.39871311 -H 1.44465923 0.56652415 -0.77008480 11.91742706 25.06527710 -10.31805134 -C 0.14530499 0.03149213 0.59344125 -5.96711540 -56.77434540 -3.29277515 -C -1.32273293 0.23833993 -0.01808530 64.49256897 -48.85585785 8.66062069 -O 1.03739238 -0.25161076 -0.50245267 1.68472195 -5.46017170 20.97648811 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.3515625 pbc="F F F" -H -1.43890595 -0.04261626 0.04499329 -2.58901167 -16.45632172 -10.58075142 -H -0.27171803 -0.73808193 -1.24139941 -13.15035629 16.85300446 -9.77829361 -H -0.74988008 1.96914649 -0.40386763 -6.77718353 10.28148460 -7.23851109 -H 0.84527570 1.63080645 0.40630284 -32.31079865 -19.64773560 -10.94379711 -H 0.72931486 1.31501126 -1.24821329 9.42013168 13.91665363 -32.26061249 -H -0.25795770 -1.04518569 1.39416111 10.83698750 -0.83454370 -0.10529804 -C -0.37672150 -0.16038448 -0.29537192 -26.20470810 -21.42219162 9.14314270 -C 0.07656428 1.25944448 -0.39901713 55.40200806 20.70211220 32.65169907 -O 0.29732707 -1.01976323 0.58729970 5.37293291 -3.39246035 29.11242104 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.8359375 pbc="F F F" -H -0.48917454 -1.31430459 -0.63255769 -8.05420113 -23.28780746 -7.91463423 -H -0.79148257 0.47502047 -1.23857665 16.05123520 -45.84309769 18.53208542 -H -1.98997390 0.15442517 1.07170773 -3.71848297 -4.77274895 -17.71519852 -H -0.46969858 -0.22659287 1.73313308 12.84987354 -9.76007366 14.20328236 -H -0.69232571 1.32907271 0.98433238 2.97808218 6.17285442 -5.03873634 -H 1.41693759 0.47579589 0.31310838 -16.29873657 -8.06115246 -8.85979366 -C -0.27858835 -0.28003755 -0.43222728 -41.75839615 93.57775879 -12.39944267 -C -0.90491611 0.25323355 0.85648638 -5.80674839 -4.27284336 19.14559937 -O 1.07837689 -0.03625684 -0.45904917 43.75737000 -3.75289869 0.04683685 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.0390625 pbc="F F F" -H -0.57660764 -1.28615212 -0.67026657 3.79847193 21.15743828 -0.64919782 -H -0.75700259 0.52706623 -1.19368887 13.25893974 -26.46501923 13.14698219 -H -2.05342436 0.33616307 0.81875616 16.43082809 -9.12728882 -8.28136349 -H -0.80510265 -0.44272026 1.68974471 22.08385849 -38.58576584 53.36618423 -H -0.61162323 1.22955155 1.03502202 12.25462341 12.02666855 17.71265793 -H 1.21938944 0.41082615 -1.21379507 23.70157242 14.03903961 -24.59018326 -C -0.29376757 -0.20132971 -0.40779039 -14.72963333 -11.36149788 -27.50355721 -C -0.92128670 0.19647111 0.88363361 -52.43215561 47.41542816 -39.16868973 -O 1.13788557 -0.04525437 -0.38655707 -24.36650085 -9.09899902 15.96716881 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.703125 pbc="F F F" -H -1.45666134 0.27539563 -0.23977017 -33.05673218 -0.04288244 -0.22165346 -H -0.18851714 -0.13814463 -1.42816246 -5.17585993 6.77321243 -17.33897400 -H 1.37903249 0.85525727 -0.02389291 57.58058929 2.39082384 -8.04538536 -H 0.14404508 2.16390276 -0.55387473 17.63648605 -32.29357910 10.82464600 -H 0.29274240 1.62288308 1.07114100 -10.23369408 -4.92218161 29.93133736 -H 0.31242073 -1.01058650 1.09121060 12.38643456 9.51023293 40.08850098 -C -0.40961096 0.09678593 -0.38593292 4.99201679 -74.81774902 19.45375443 -C 0.39610326 1.21004820 0.07991633 -19.78180504 69.01951599 -27.56499290 -O -0.02035437 -1.21855426 0.23497656 -24.34743309 24.38260269 -47.12723541 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97073.46875 pbc="F F F" -H -1.40103173 -0.13505770 -0.41215083 -70.07287598 -9.91106701 18.69851494 -H -0.27410343 -0.61390245 -1.43780744 33.48836517 -24.21810532 -42.85371780 -H -0.38000351 1.89837229 -1.01944435 -1.97894907 -9.83743191 11.52511787 -H 0.02660654 1.71996737 0.73190868 1.92486048 -23.03474808 -14.68161869 -H 1.11514616 1.17495286 -0.68345934 31.64566422 9.67235947 9.62219810 -H 0.25925905 -1.81175506 0.55349338 -2.15012074 -18.44714546 -3.10600758 -C -0.36176115 -0.23418257 -0.45732576 20.56521606 44.74259186 82.17236328 -C 0.11360337 1.19645298 -0.27366450 -9.56674290 33.64611053 -42.44380188 -O 0.22743806 -0.86311722 0.69159895 -3.85541582 -2.61256599 -18.93305206 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97067.6640625 pbc="F F F" -H 0.12549745 -0.81275684 1.31667602 5.03597450 -3.78990555 -1.28133440 -H -0.43211240 -1.28015578 -0.37668005 -13.17612934 -14.00160027 14.37419510 -H -1.95687532 -0.12698744 0.68508166 6.23876333 38.43666077 1.66923857 -H -1.00999308 1.56854260 0.69893193 4.43682146 -22.21306610 1.28404188 -H -1.39264739 0.59538698 -0.77898324 -7.38451385 18.24472046 -21.45725632 -H 1.89682686 -0.56092387 -0.39668989 -12.78469849 -9.63428211 12.41480255 -C -0.11985849 -0.45706087 0.29021525 130.40530396 -53.70848846 -27.73112488 -C -1.10381448 0.53410500 0.26175055 -95.91230774 25.26953506 7.89074326 -O 1.09300745 -0.01906781 -0.48670262 -16.85919571 21.39643097 12.83669281 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.921875 pbc="F F F" -H -0.55100876 0.46864763 1.32674229 12.42325020 2.37226081 18.72117043 -H -1.48063993 -0.09782450 0.03319797 -2.04316235 -12.42062378 2.09086275 -H 1.00153518 0.78096861 -0.87854838 54.67321777 -10.90487480 -31.41204453 -H -0.58962625 1.22183335 -1.59806418 10.36896992 -0.29430956 13.30704403 -H 0.26847246 2.13686275 -0.26591361 -12.04780102 12.19308472 7.48212624 -H 0.52794570 -1.48228931 -0.44396493 4.72078323 -15.88209915 -60.57119751 -C -0.40748036 0.06664690 0.32158297 -56.28331375 13.74464417 -19.74552536 -C 0.04143735 1.14246356 -0.66572517 -17.68224907 2.75028992 -2.26408672 -O 0.32659316 -1.09854233 0.37341666 5.87030268 8.44162560 72.39164734 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.0078125 pbc="F F F" -H -1.29843020 0.09349653 -0.88897395 23.60119247 0.89659834 5.56870747 -H -0.20631646 1.42827153 -0.37998226 -6.71812773 7.11177731 7.80048704 -H -1.28088272 0.61956853 1.67600596 -49.01567078 27.10657120 26.92574310 -H -0.67936277 -1.18203092 1.55888116 -8.76591682 41.63827515 -16.57701492 -H 0.42137581 0.27026337 1.64237225 -10.73273468 -6.29588795 11.93836212 -H 1.50165856 -0.25831732 -0.31734824 40.42943573 3.20844626 38.71601486 -C -0.35239583 0.33550456 -0.29272151 -7.20585442 -32.05722809 4.46013355 -C -0.59609610 -0.05046819 1.27183282 95.22093964 -42.10915375 -60.46319580 -O 0.80910885 -0.27525795 -0.94234145 -76.81326294 0.50060010 -18.36923599 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97073.765625 pbc="F F F" -H -0.75846219 -0.56169814 -1.22063255 -12.46011734 -1.53762054 26.75724792 -H -0.30803147 1.06693804 -1.12660706 6.31053543 -3.28114223 21.48900795 -H -2.03356838 0.50760913 0.84039348 -15.30806732 9.96647644 -4.24638510 -H -0.88343853 -0.55045128 1.44501543 8.42763138 -81.35522461 44.44662476 -H -0.50618756 1.05407560 1.55373943 19.31320953 36.40158081 16.05973434 -H 1.78728974 0.22241502 -0.66641653 -16.51146126 -2.59663963 5.11500835 -C -0.29512057 0.13737315 -0.46254405 42.61153030 -2.41301942 -28.27748108 -C -0.96674252 0.32626507 0.94126081 1.86003733 19.57682037 -88.17608643 -O 1.11746168 -0.45769385 -0.41137609 -34.24329758 25.23876953 6.83233547 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.8046875 pbc="F F F" -H -0.16238759 -0.29204977 -1.54135478 -16.13599014 -6.99112892 25.94762802 -H 0.01395808 1.27701700 -0.97584826 -19.12426758 1.01255417 24.02531052 -H -1.13453579 0.40057608 1.57855725 25.43416405 -0.05768394 -17.65727806 -H -2.24132657 0.38641247 0.39500764 2.55889320 -11.74890709 -21.93027306 -H -1.37281930 -1.13865924 0.88505614 5.64745331 -3.52771187 -20.24337196 -H 1.64828968 0.41912824 0.62695152 -31.02643967 -15.79105186 -27.74542809 -C -0.12391654 0.24248832 -0.53370512 45.34848404 -14.40966034 8.39951801 -C -1.23675740 -0.08723224 0.55098224 -4.80903721 34.99928284 15.35037231 -O 1.22606266 -0.18294607 -0.07397582 -7.89326096 16.51431084 13.85352325 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97072.1484375 pbc="F F F" -H 1.18522012 0.75022686 -0.56905675 8.84900379 -23.21812820 22.53730202 -H 0.36007804 0.98931378 0.97492576 -3.54095173 28.92063904 10.96747780 -H -1.60870159 -0.21907967 -0.95537585 30.78778076 25.96822166 14.48419189 -H -1.40063167 1.47192204 -0.35662329 -6.31181812 13.09188652 -10.43659878 -H -0.53552669 0.83509481 -1.82974923 12.93901634 19.25283051 -40.62421799 -H 1.20629954 -0.87749004 1.28879678 -41.06355286 -11.30555534 -31.59579468 -C 0.35854247 0.33911768 0.11066212 -4.97519779 31.40541077 -37.83849716 -C -0.83230513 0.66430324 -0.83230567 -48.69036102 -61.10742569 49.24679184 -O 0.40556428 -0.93920463 0.63289976 52.00608444 -23.00787735 23.25934219 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.4296875 pbc="F F F" -H -0.96895874 -1.15301418 -0.42260045 2.66704845 33.73279572 8.62375641 -H -0.82961071 0.68455696 -0.88079149 -32.83833694 4.34547901 -19.63871193 -H -1.60691571 0.60881203 1.21545899 13.81389427 4.23096180 10.18021107 -H -0.31842718 -0.49409530 1.77308285 7.04102707 21.10257339 3.48377323 -H 0.06271647 1.27020657 1.35827374 18.51853180 17.40811539 -0.69896305 -H 0.94542575 -0.75902021 -1.54296327 -7.27700424 13.16399574 19.97438812 -C -0.43329865 -0.12509464 -0.27172554 -2.47933888 -14.01144218 -44.22811508 -C -0.50242823 0.39572436 1.09704947 -55.46267700 -54.50992203 39.58680725 -O 0.87347472 -0.21317428 -0.71409506 56.01685715 -25.46256447 -17.28314781 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.078125 pbc="F F F" -H -0.29628962 -0.32103932 -1.50281620 2.27873349 -0.34927225 6.26168489 -H -0.24729978 1.33316052 -0.77163368 12.16467094 -19.89010429 1.88281989 -H -0.87933195 0.41591176 1.54130971 -2.76853180 7.53514099 -26.42538643 -H -2.11039352 0.32653284 0.27006689 -39.42607880 7.04423666 -10.47204494 -H -1.22548616 -1.06085610 0.99257886 -5.19823551 -39.06605911 -13.67549706 -H 1.35120046 0.16748156 0.78340483 -0.80998218 18.19472694 34.70809555 -C -0.09294194 0.21072149 -0.53944302 -34.81135559 15.08744812 23.04319000 -C -1.17567503 -0.08729610 0.54222989 50.76769638 31.95962715 32.07653427 -O 1.16695869 -0.14700343 -0.08480363 17.80308151 -20.51574707 -47.39939499 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97066.8671875 pbc="F F F" -H 0.85842335 1.22324252 -0.64460319 -19.94879532 -3.06278968 -2.33971095 -H -0.56571144 1.37254965 0.55200738 20.79466820 -6.84826040 -2.55591774 -H -1.64957333 0.22926788 -1.49773276 40.27176666 -5.87257767 -13.22717857 -H -0.22974102 -1.09378541 -1.14870799 -24.20182419 -7.57146645 -14.07557011 -H -1.84406853 -0.55146861 -0.20795874 36.12886429 -16.60295105 15.71113014 -H 0.94222301 -1.13518190 0.39994305 -0.84352696 -18.63227081 -23.10904694 -C 0.06361980 0.66513759 -0.06713187 0.03029299 -47.61368561 22.63509750 -C -0.89972144 -0.28371578 -0.78908390 -47.41791916 41.53832245 -17.18915558 -O 0.78436536 -0.28923795 0.80321926 -4.81351662 64.66567993 34.15035629 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.609375 pbc="F F F" -H 0.42029527 0.22366452 1.44236302 4.99400473 -4.67162657 -20.28667450 -H -0.24677067 -1.20701206 0.73995024 0.79430199 -43.86857605 3.24445438 -H -1.98016524 0.12836680 0.95041645 9.45286179 14.59738350 -21.08289719 -H -1.00314903 1.55975533 0.29201344 -13.51565742 11.70167828 -4.11817884 -H -1.61402631 0.30245927 -0.88922310 0.44537807 0.58488107 10.46375275 -H 1.89227045 -0.00039372 -0.26726195 23.55524445 8.63728714 15.55044937 -C 0.06867869 -0.22905464 0.44813383 9.58476734 22.84518051 19.06245422 -C -1.24597704 0.49773687 0.15119752 5.28376675 -7.26218081 5.24493647 -O 1.04321575 -0.26522294 -0.59281331 -40.59466171 -2.56402636 -8.07829762 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.2578125 pbc="F F F" -H 0.57753938 -0.26042020 1.41340101 -3.35209846 -6.24386311 -11.72037220 -H -0.27683425 -1.50087607 0.48117980 -3.95501995 -9.67488003 -11.65620232 -H -1.86274266 0.88068789 1.09261739 26.18557358 -22.39348602 -1.59821987 -H -0.58468473 1.52003384 0.06669663 10.31608391 19.28608894 -5.99449921 -H -1.74729121 0.32289174 -0.61050183 23.12969208 8.04049206 23.91002274 -H 1.48275793 -0.91336626 -0.67675930 1.37445545 20.20788765 -11.49587250 -C 0.06372580 -0.45638248 0.41100752 -17.67286873 53.27270889 48.82402802 -C -1.07560325 0.58837265 0.31051540 -54.89299011 -16.88244629 -26.03943253 -O 0.91145670 -0.10226297 -0.65294045 18.86717796 -45.61249924 -4.22945404 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.6953125 pbc="F F F" -H -0.25585398 -1.03632641 1.07314396 -5.21062040 11.08990765 -4.27544785 -H -0.77967870 -1.14611816 -0.56945521 -15.73847771 -3.59025192 -17.44817543 -H -1.97674453 0.80225354 0.71465719 -29.09073257 -12.13973427 -11.16333199 -H -0.64576894 1.70500934 1.01874352 15.47905445 -31.93885422 -8.47642803 -H -0.91359609 1.51285481 -0.62021315 -12.94720268 2.21982837 -28.79885101 -H 1.16701567 -0.95816040 -1.11972165 8.04666805 16.11998940 18.11374664 -C -0.26523197 -0.46226433 0.09997404 37.76802063 12.21405220 36.58649826 -C -0.99919581 0.90011054 0.26352081 40.34911728 14.91681480 34.21388245 -O 1.16362643 -0.38419241 -0.30419451 -38.65582275 -8.89175320 -18.75189590 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.8828125 pbc="F F F" -H 0.20445351 -1.53505337 -0.12321536 -8.09051418 0.00395966 11.58025551 -H 0.41599274 -0.46118268 -1.46591413 7.02609491 13.35092735 38.95508575 -H -1.18378043 0.99134552 -1.06359684 -5.87845993 -6.56179523 23.31773758 -H -1.84124374 -0.60614139 -0.80138808 -10.02476501 1.79664922 4.52702951 -H -1.68752778 0.50120062 0.62117720 7.35715389 -4.20942497 10.27543068 -H 0.56513238 0.02962640 1.36828303 8.44014931 8.46672249 20.82298851 -C 0.13261892 -0.43456978 -0.32241401 60.80906296 -20.10235596 -26.90921783 -C -1.19489312 0.14205341 -0.29432109 -56.33665848 22.01710320 -57.42881012 -O 1.01957810 0.28754804 0.55525231 -3.30206108 -14.76178741 -25.14049911 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.4609375 pbc="F F F" -H -1.15255105 -0.80605322 -0.67457312 -2.39610529 24.96912384 -0.89727235 -H -0.72916615 0.96278405 -0.73110938 -54.36672974 129.92546082 -58.41862488 -H -1.26416278 0.60009325 1.75935268 -11.64885712 -3.10015845 -9.57669926 -H -0.25271109 -0.87838936 1.66185737 -5.93958664 10.80466080 -14.64591599 -H 0.40672261 0.71343213 1.53775632 28.54456520 18.96804237 -3.34626818 -H 0.80594969 -0.27244100 -1.75085461 10.50166607 2.95717525 48.41679764 -C -0.51099074 0.08440843 -0.37623459 53.79627228 -148.73901367 101.00816345 -C -0.42901123 0.13832743 1.18980730 -23.11785126 -25.30924225 5.51224899 -O 0.84330410 -0.18742503 -0.72429711 4.62662601 -10.47603035 -68.05243683 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.8125 pbc="F F F" -H 0.28117040 0.48689410 1.44914973 0.15870452 0.79195595 -16.13315964 -H -0.44996205 -0.97132635 1.03857696 -18.93950272 -44.19644165 9.83235550 -H -1.83529460 1.21679926 0.50771284 22.69700623 -25.56812668 -42.21875763 -H -0.59785068 1.20040977 -0.86691761 46.94896698 78.96804810 -74.62504578 -H -1.57004511 -0.22645447 -0.79064667 -23.80201340 5.85803127 -13.22854996 -H 1.53072619 -1.21630752 0.08712911 -17.80253792 33.58327103 -14.24109364 -C -0.03789052 -0.12904899 0.53733647 8.08964539 58.22702026 25.90766144 -C -1.14513528 0.62950736 -0.26427460 -38.96345901 -67.69083405 120.65109253 -O 1.05442691 -0.40665731 -0.29475999 21.61318970 -39.97291946 4.05548906 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.5859375 pbc="F F F" -H 0.70759362 -0.22505045 1.36650395 20.06298447 -8.25618076 3.16743326 -H -0.32090962 -1.56152749 0.50151855 20.08385849 55.17464828 0.90977883 -H -1.62646937 0.62286812 1.28691816 -22.00198364 -3.38075972 22.87286568 -H -0.47739837 1.63607633 0.43398061 8.33376980 11.09668732 5.78002930 -H -1.48565733 0.61152148 -0.54880685 0.60780239 -3.14064169 25.49230003 -H 0.66572851 0.58987671 -1.31679964 -4.61444283 -26.52038383 35.69848633 -C 0.11291688 -0.42155442 0.46595931 -27.26726532 -19.64322090 -43.72365952 -C -0.94537801 0.64604902 0.46316415 -14.15310383 -0.72688866 -46.58620453 -O 0.78469825 -0.27406678 -0.80605656 18.94837952 -4.60326004 -3.61102581 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.390625 pbc="F F F" -H 0.36418876 1.50456190 -0.23429354 11.68141460 11.11122036 -7.04985142 -H -0.04207305 0.57852268 1.23642313 -1.37049937 23.25865173 49.98741531 -H -1.40144312 -1.00705230 -0.05008134 -5.09245872 -23.69318390 23.75076485 -H -2.30105805 0.59875572 0.04136978 47.87195206 -16.42753220 -12.65598583 -H -1.27712023 -0.11432985 -1.45005703 -7.48896122 19.58208466 27.78286362 -H 1.36141944 -0.63316274 -0.79066598 -4.11086845 1.93410957 10.93098259 -C 0.12351968 0.52936840 0.19523905 -52.11751175 -33.73244858 -9.54948521 -C -1.30288196 0.03852862 -0.28853747 -5.50593567 20.19189835 -53.27009964 -O 1.09293020 -0.48483136 0.14861730 16.13286781 -2.22480249 -29.92660713 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.1640625 pbc="F F F" -H 0.94871104 1.01927137 -0.39721227 -6.44090652 11.72068977 -12.85697746 -H -0.35526747 1.28168476 0.74868745 -17.22659302 1.13718033 -12.00646687 -H -1.13887060 0.88277948 -1.56589007 3.22623062 -1.15442038 -9.84821033 -H -0.27646637 -0.59700257 -1.64931500 42.24365234 -62.04008865 -54.39111328 -H -1.73773634 -0.36601809 -0.66943944 -21.88959503 -29.17591476 14.06914711 -H 0.90034258 -0.12765154 1.65699685 17.74486542 30.96055603 59.20044708 -C 0.03339877 0.53794837 0.01346894 98.94897461 0.56402826 92.85742188 -C -0.78692800 -0.01136788 -1.00135088 -76.76863098 75.40825653 -2.72700596 -O 0.67014253 -0.52725697 0.85979623 -39.83800125 -27.42028809 -74.29725647 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.75 pbc="F F F" -H 0.22916575 1.41569042 0.44614145 5.81777525 34.12458801 -11.96339417 -H -1.12284422 0.41232899 0.91093326 -7.23861361 9.21324539 -10.02138424 -H -1.10187125 0.81171310 -1.68894887 -26.36485672 6.18359995 -7.08275318 -H 0.46448976 0.13545559 -1.62410295 -5.79209709 -19.71149063 -7.32700062 -H -0.96376854 -0.94121331 -0.97089940 3.58058214 9.66436100 -26.21594620 -H 1.39545250 -0.09077843 1.34398985 -46.22964859 -17.81103516 -32.80607224 -C -0.23563977 0.46778148 0.22748408 2.58959818 -10.82081318 95.26371002 -C -0.53416508 0.08521438 -1.12589574 21.22280502 -14.45771885 -26.72871780 -O 0.64708698 -0.52504575 0.77415448 52.41444778 3.61526918 26.88156128 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.1484375 pbc="F F F" -H -0.73682725 0.55571479 1.26492059 1.00693154 11.19785881 40.88846588 -H -1.54332459 -0.12344463 -0.17249043 -2.42740822 -5.95977783 11.83964539 -H 1.21174181 0.83667338 -0.54035479 1.80832291 13.40424538 -0.93911743 -H -0.03730540 1.01513660 -1.73960245 -16.22496796 -10.82692909 -19.08332443 -H -0.02866895 2.23016834 -0.39262196 5.97056627 -44.52239227 -11.35325813 -H 0.58475548 -1.33138335 -0.57564455 -14.12200928 10.92669964 47.45598984 -C -0.57441497 0.16182739 0.30095145 32.24401855 -69.55067444 -75.94404602 -C 0.13210376 1.07962012 -0.67352748 23.90754890 61.86655807 43.96949005 -O 0.36660522 -1.13256133 0.41550365 -32.16299438 33.46441269 -36.83383560 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.1328125 pbc="F F F" -H 0.32139108 -0.95888156 1.21450186 -4.38407135 -6.39391899 23.19548988 -H -0.39804986 -1.37739444 -0.41399473 -11.49537849 -16.03487206 5.91789246 -H -2.00497770 0.14030634 0.84993494 20.68727112 23.14731979 -27.70233345 -H -0.73508245 1.48899257 0.87678057 -5.05838490 -30.91152191 -24.46774673 -H -1.32684398 0.85840696 -0.79243344 1.43549013 -4.88845253 10.45105076 -H 1.63384819 0.32923028 0.09341360 48.81092072 27.78359222 48.36164093 -C -0.09571760 -0.59442294 0.28625640 44.96987915 54.79461670 -74.66072845 -C -1.06952918 0.55295402 0.25207269 -46.51465225 -0.91278362 70.67899323 -O 1.03279340 0.00075515 -0.51929623 -48.45106506 -46.58398056 -31.77424812 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.3515625 pbc="F F F" -H -1.23230088 -0.52594817 -0.70793939 2.94651604 16.45644760 -5.18387556 -H 0.41058499 -0.21906830 -1.43216097 -7.24503613 -2.02001071 6.44202518 -H -0.92515790 1.57437003 0.73965973 14.31397057 -1.13240731 -0.60634041 -H 0.89952755 1.66259050 0.35145551 -14.38709259 -1.87938070 -11.43158245 -H -0.50358069 1.85722530 -0.96413308 17.05091095 8.73563099 14.61823463 -H 1.06998205 -0.60181046 0.69109905 -5.99062729 -32.35658646 12.56703758 -C -0.19384325 -0.17031370 -0.46934348 -9.40975189 13.90247726 -17.87979317 -C -0.12267477 1.35978937 -0.02174776 -33.57976913 -34.50972366 -14.04470062 -O 0.25524592 -1.12910867 0.45194605 36.30088043 32.80355072 15.51898766 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.546875 pbc="F F F" -H -0.43288380 -0.38977265 -1.45652080 -9.63449860 16.73270226 1.77111292 -H -0.03413373 1.24986458 -0.64353704 -0.51087165 55.36733246 -23.55252075 -H -1.75877416 -0.89336735 0.80072796 -4.68667316 -9.83842182 -10.72166443 -H -0.59195274 0.05092175 1.63597941 15.70379257 4.08813715 14.53162670 -H -1.87612832 0.87303221 0.81193322 -15.40552521 16.01171303 -3.75709867 -H 1.30356264 -1.09482408 0.02770553 -11.35359001 -36.06755066 5.58113050 -C -0.15129527 0.21845165 -0.55981994 6.94101143 -91.20655823 69.78813171 -C -1.18861985 0.04205427 0.73048514 36.49435425 -6.82143259 -42.10770416 -O 1.21939266 -0.18279462 -0.20222241 -17.54799843 51.73407745 -11.53301239 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.7890625 pbc="F F F" -H 1.13300955 0.46708715 0.76276177 40.30001831 3.22931862 34.02473068 -H -0.69293243 0.74699223 1.08534276 11.95277214 -8.78532314 21.38338089 -H 0.81821704 1.58546543 -1.18012428 35.67378998 14.91226578 -15.77916527 -H -0.41650033 0.35037977 -1.65941322 6.80056858 -9.60547447 -11.54035664 -H -0.83827835 1.72227383 -0.72785312 -13.55409050 19.39004898 -2.82169437 -H -0.93724251 -1.35253322 0.02550396 23.13226891 8.03207874 10.08797169 -C 0.13193168 0.27056357 0.51267606 -55.12273407 -29.54621696 -72.43569946 -C -0.02753328 1.02095842 -0.88691866 -35.01808167 -29.15719032 36.00043488 -O -0.01961037 -1.19137013 0.38764867 -14.16451168 31.53049469 1.08039665 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.1484375 pbc="F F F" -H -1.35410333 0.15580469 -0.56703180 -6.73939705 12.43111801 -3.98267770 -H 0.00708233 -0.33904868 -1.52004504 14.63302422 14.34191227 -8.79749584 -H 1.41723835 1.15369153 0.62089342 -34.24835205 -4.59726191 -20.39793777 -H 0.30983561 2.15927219 -0.39181197 2.72840691 37.00704193 -35.95500183 -H -0.38479862 1.41134012 0.92181057 3.92671680 7.12821770 22.14388084 -H -0.49144906 -0.97018695 1.16530800 19.58616257 -12.04700851 -35.03013229 -C -0.25569388 0.04113370 -0.51850736 -3.02527332 -59.55718231 9.80486393 -C 0.36085185 1.24940217 0.13458653 21.05584335 -29.17632103 41.57326889 -O -0.04774451 -1.19385588 0.27377376 -17.91713333 34.46948242 30.64123917 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.5625 pbc="F F F" -H 0.39011398 1.42051613 0.08234655 5.09735298 43.94800568 0.34851611 -H -0.98318678 0.49512902 1.04312587 10.51705360 25.33583641 -17.32424927 -H -1.52198565 0.49669540 -1.60572958 -4.95352650 12.85770035 16.33852386 -H 0.03796958 -0.06017435 -1.86905956 5.40066719 -5.03098726 12.80272675 -H -1.14365590 -1.06083190 -0.96041214 5.99633360 1.26895714 9.08057022 -H 0.76708996 -1.24367571 0.27008238 0.78539914 30.68373108 18.37768173 -C -0.17745320 0.53985602 0.23570947 -12.43605423 -82.53111267 35.68612671 -C -0.71980190 -0.03127981 -1.03826523 -8.08200455 -6.41636753 -51.41773224 -O 0.82808119 -0.38488355 0.79396963 -2.32522058 -20.11576080 -23.89217377 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97083.296875 pbc="F F F" -H -0.54345185 0.22554527 -1.35897672 0.68685818 -1.94896698 6.86846447 -H 0.95295197 -0.61634153 -0.99714202 5.20069075 8.97991180 6.05488873 -H 1.09730756 1.11496437 1.13151896 -6.21254158 -4.79292250 0.95878172 -H 1.27167261 1.68991268 -0.49499664 6.36876965 13.13032532 -10.31621075 -H -0.29732364 1.92211413 0.31727564 -9.96973324 7.69762564 3.97742271 -H 0.03565761 -1.70729828 0.60264438 -17.24943161 15.50531578 -4.37520075 -C 0.12377619 -0.05006449 -0.49853149 -29.72013283 -40.11221313 -4.69659233 -C 0.53937793 1.23905921 0.17655660 15.02190590 -16.78689766 8.96594906 -O -0.65644586 -1.05828607 0.29208407 35.87361526 18.32781982 -7.43749905 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.46875 pbc="F F F" -H 0.63984674 -0.33131149 1.36907017 -29.55704117 18.14610291 12.48406506 -H -0.25640482 -1.52531207 0.54915756 -6.12248135 21.27595901 -17.85634995 -H -1.91048372 0.52203596 0.86645591 -24.75088120 3.00722623 24.97231293 -H -0.58462781 1.48523593 0.19299345 8.20682240 48.24674988 -1.51024282 -H -1.59812438 0.46765384 -0.85814345 8.74799061 -4.55159760 1.00686932 -H 1.30631530 -0.90080100 -0.93371820 12.10917854 -35.60948944 -16.00734711 -C 0.00054693 -0.40604901 0.44521937 20.63094330 -32.91839218 2.91334295 -C -1.13115335 0.58338988 0.14340831 12.94941902 -44.84624100 3.38624573 -O 1.00009620 -0.11542675 -0.51658571 -2.21394777 27.24968338 -9.38889790 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.6484375 pbc="F F F" -H -0.59035480 -0.46227011 -1.39894331 -27.50185394 -13.14159679 -17.71570396 -H 1.04726374 -0.05290144 -1.01756608 9.87466621 11.90151691 -19.80673790 -H -1.26603603 1.10462832 0.58475977 -25.29076576 -0.90333140 -3.60902762 -H 0.33866802 1.19167972 0.97332639 -4.49306917 17.68034172 -28.58861732 -H -0.34073660 2.25507140 -0.43184218 7.32995892 -23.31985474 -5.83332586 -H 0.82391965 -1.62235808 0.06344899 -3.84834671 -10.66584492 17.13042450 -C 0.03563742 -0.10910228 -0.60103053 34.78303146 34.02825928 26.07233047 -C -0.33422971 1.22385943 0.03106388 14.81119347 4.42099380 47.93186951 -O 0.22328839 -0.98900843 0.50515991 -5.66481352 -20.00048065 -15.58120823 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.8125 pbc="F F F" -H -0.42185971 -1.50359035 0.40978828 13.27119255 33.65780258 -11.78033638 -H -0.89638102 -0.60491168 -1.03968883 -8.22323990 2.98466849 -6.21567249 -H -1.89764643 0.52891791 1.09144390 -7.10745144 -22.22679901 12.72381592 -H -0.26843664 1.13384140 1.50121868 15.72705173 -16.83782005 16.05809784 -H -1.13991082 1.63496935 0.19748475 13.47927475 -17.13646126 -16.49701691 -H 1.07546389 0.26876372 -1.34163451 -1.59826028 -3.14355326 7.47912598 -C -0.30515212 -0.46014291 -0.12058745 28.38363457 -21.89691544 6.20211124 -C -0.87390566 0.65964717 0.72533715 -21.29838181 50.78303146 -17.41455078 -O 1.10862029 -0.24171309 -0.50555515 -32.63381958 -6.18395042 9.44441605 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97072.140625 pbc="F F F" -H 0.87223446 1.36938703 -0.08310458 13.49304295 -8.80996513 -32.21881104 -H -0.46767053 1.27049434 0.75172168 -30.98041153 -3.08374882 19.15230751 -H -1.19380474 0.88373154 -1.57555652 1.69136429 -17.92879868 -9.13262272 -H -0.33382708 -0.84121877 -1.65952849 10.57027149 35.08444214 7.83048820 -H -1.73941040 -0.66551512 -0.74011976 29.33473969 36.91192245 13.39621544 -H 0.83915734 -0.31826806 1.66721129 14.88486385 20.27946663 62.32387543 -C 0.09188286 0.60271335 0.10050736 3.20452452 -57.90974426 12.59219837 -C -0.79588723 -0.00977168 -1.01990509 -22.13182068 -8.70576859 -8.43566513 -O 0.65589797 -0.55222410 0.79346746 -20.06656647 4.16219425 -65.50798035 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.2421875 pbc="F F F" -H 0.15744247 -0.24862756 -1.46509027 19.87131882 9.81702232 35.89244843 -H 1.41951156 0.54787266 -0.33690888 -8.10563469 -15.14961624 5.48086452 -H -1.75096536 0.86881894 -0.33787742 43.10116577 -0.28080845 15.60134220 -H -0.56272149 1.74961913 0.82150006 -0.86006761 -12.50800323 -2.38121557 -H -0.51855350 1.93730032 -0.90009016 11.57491875 13.63305187 -16.65296936 -H 0.06108690 -1.94015002 -0.04299810 6.44367170 29.65429497 6.20509052 -C 0.38565862 0.08835367 -0.34745836 -13.28443527 -59.36614227 -45.48677444 -C -0.62123573 1.17026114 -0.13897164 -61.65558243 9.39445496 19.53282928 -O 0.25201762 -1.12856317 0.50763065 2.91464210 24.80575180 -18.19161987 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.546875 pbc="F F F" -H -0.63854945 -1.45022774 0.00411815 5.81401825 18.80710983 -10.99229050 -H -1.03935301 -0.01623638 -1.14652491 9.18823051 -12.88144112 8.66331387 -H -1.83337748 0.59750783 1.15624082 14.55153465 -14.63156796 16.69545364 -H 0.06119363 0.35656169 1.70195675 -12.90657425 -1.62440813 18.81886292 -H -0.55321401 1.67721236 0.61080897 1.69966197 -33.61835098 10.53915691 -H 1.04940701 0.26472124 -1.36000192 6.42753506 28.10695076 -43.20649719 -C -0.39517143 -0.36875522 -0.27953342 2.74633336 20.35416603 25.47029114 -C -0.72773379 0.56895757 0.96541160 5.16810989 30.53920174 -68.08251953 -O 1.02899039 -0.24044476 -0.57578099 -32.68885040 -35.05166626 42.09422302 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.5546875 pbc="F F F" -H -0.32874241 -1.31270301 0.58070070 -11.71950340 -43.18620300 22.07132912 -H 0.95377868 -0.90132409 -0.76256764 -23.72332954 -5.79722357 34.87493134 -H -0.40323991 0.86868268 -1.40547466 4.54152679 25.95677948 -15.34959698 -H -1.16507232 -0.72983819 -1.68422258 -0.14040875 6.32249928 0.31727409 -H -1.84694529 0.33190197 -0.39439589 22.37866592 0.44894457 -11.56209660 -H 1.34140158 -0.05791176 1.37570333 -24.47973824 31.87274551 -15.56113529 -C 0.10011178 -0.55892438 -0.02060825 84.59917450 47.84319305 -17.69254303 -C -0.87370712 0.03547077 -0.92285269 -65.73285675 -8.06012058 -0.95641232 -O 0.67194694 0.50633311 0.85253620 14.27647591 -55.40061951 3.85824680 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.4921875 pbc="F F F" -H -0.51690483 -1.25939190 -0.53308767 -7.24554920 -0.15853739 -20.13655090 -H -0.74036843 0.38447040 -1.27304351 -20.31114197 27.22597504 -38.96758652 -H -2.01462626 0.23626383 1.01287222 -20.83939934 -3.15215898 -11.06211853 -H -0.58935457 -0.38203052 1.69411087 24.87146759 -44.09235001 35.21107483 -H -0.55064023 1.18992579 1.11848211 -3.86271501 8.23786163 3.36185861 -H 1.40361905 0.02463999 -1.32756329 2.73609996 -1.21515846 24.57256508 -C -0.35714820 -0.16089480 -0.46433634 63.83984756 -62.79892731 66.27238464 -C -0.93782318 0.17814203 0.88675743 6.06751823 67.74400330 -25.91586304 -O 1.16158581 -0.02525599 -0.36069080 -45.25612640 8.20929241 -33.33575821 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.8984375 pbc="F F F" -H 1.20766413 0.89737993 -0.14991932 6.11627960 16.96778870 -4.27342224 -H -0.04465484 0.91170788 1.20029640 12.61596966 9.46002865 11.38466358 -H -0.93602240 1.59714150 -1.10856366 -8.27882195 -7.90693378 -8.35620594 -H -0.88484991 -0.27107394 -1.35925460 7.16794586 0.24568987 -28.12688828 -H -1.86188340 0.36432272 -0.19276935 -27.13528061 4.19252253 24.80969238 -H -0.06826169 -1.52352893 0.49256909 -35.67979431 -8.69709587 4.65406895 -C 0.28306741 0.48177159 0.24196932 -30.05402184 -61.37319183 6.31196022 -C -0.93113267 0.57435894 -0.67385012 30.62555885 15.50330544 -8.33168411 -O 0.64947921 -0.91741049 0.39462146 44.62216949 31.60788727 1.92781460 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.4921875 pbc="F F F" -H 0.32973212 -0.92617190 1.18425643 -12.16357040 7.62556410 4.54178143 -H -0.46674961 -1.52154481 -0.22528309 8.52048206 12.52636623 -14.62242508 -H -1.99777329 0.36327013 1.04063463 2.89908552 -9.58313179 -27.02024460 -H -0.78749686 1.45541739 0.70014036 30.41459846 30.39299011 22.61040497 -H -1.39494574 0.91834468 -0.67171758 -29.29206848 0.58668303 -49.29327011 -H 1.66523814 0.34186879 0.10057928 45.22424316 30.10881424 56.53332901 -C -0.04593383 -0.56514823 0.19050504 -8.52325344 25.94204903 25.20829201 -C -1.17151499 0.55454588 0.28905070 20.76587296 -51.53785324 53.83641052 -O 1.08094478 -0.03189909 -0.49410048 -57.84539032 -46.06147766 -71.79428101 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97072.875 pbc="F F F" -H 0.08084915 -1.47936654 -0.20012264 20.44784927 -32.19862366 13.41806030 -H 0.58214575 -0.19537333 -1.40734434 -1.04190469 -13.81474781 29.29997635 -H -1.17784607 1.13631725 -0.65841556 -20.25459671 -6.57192945 -6.27654505 -H -1.84044647 -0.59426141 -1.07445276 -7.37011814 3.57254100 -11.83455849 -H -1.63969684 -0.03432003 0.55309409 -41.23709869 -4.23308754 74.83628845 -H 0.76678497 1.13557112 0.55223483 -20.47581100 86.57489014 -9.54256058 -C 0.16165790 -0.42100567 -0.34422484 37.43930435 52.26415253 -20.25766945 -C -1.27553582 0.05281625 -0.39843875 55.39274597 31.71313477 -39.82351685 -O 1.03949511 0.27828437 0.69831759 -22.90037727 -117.30634308 -29.81947708 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.1328125 pbc="F F F" -H 0.60349935 -1.14049315 -0.97059363 -9.23260212 0.94621706 -0.30629158 -H 1.43228078 -0.40233195 0.44204846 -9.89972115 1.70748734 -14.48409271 -H -0.23021173 1.41539431 0.41400194 16.96987534 20.48636436 -43.23728180 -H 1.13421404 1.54805589 -1.04264522 -19.58846092 -1.06058693 19.46501350 -H -0.51848692 1.11915457 -1.41695857 -32.70470428 1.69593441 -18.36830139 -H -0.51820606 -0.09013560 1.42095399 1.35584974 12.56263638 19.96456337 -C 0.46824777 -0.37850595 -0.17650671 16.42054939 20.69020462 20.25759125 -C 0.18638143 1.06636775 -0.62167025 52.04486084 -3.92828941 31.05608368 -O -0.61138242 -0.67079437 0.67183852 -15.36565018 -53.09996796 -14.34728527 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.65625 pbc="F F F" -H -1.04779077 -0.54559326 -0.96381927 -20.55528450 16.63244057 15.68517494 -H -0.64160228 1.22134340 -0.63544488 -3.93355989 37.97282791 -21.04546738 -H -1.52218628 0.54375774 1.51258910 -30.47239685 3.66461778 11.32436943 -H -0.42722189 -0.86763215 1.61636066 1.29016137 -24.57905006 5.88345909 -H 0.18993291 0.82533658 1.73002768 -12.63550758 -18.90518570 -18.10891151 -H 0.96421403 -0.59166032 -1.65920115 -10.45709991 -0.62625074 -15.61909389 -C -0.47375873 0.21148290 -0.36846256 68.93341827 -88.83132172 28.08796883 -C -0.57726407 0.12296065 1.23161769 35.85667419 39.40390778 -48.69285583 -O 0.94546700 -0.28804919 -0.74879789 -28.02640152 35.26802063 42.48535538 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.71875 pbc="F F F" -H -1.17828298 -0.24002738 -0.85245150 -11.56617451 12.73655224 -17.01194763 -H -0.23432235 1.40270519 -0.66432321 -31.25164032 -15.20196533 18.96416664 -H -1.32726085 0.35122100 1.75023186 -32.60946655 22.60165024 13.78495312 -H -0.61249930 -1.07151592 1.12984204 3.95912695 -39.69499207 10.83610821 -H 0.40239686 0.35283324 1.45649898 21.46835136 1.31096864 35.22459412 -H 1.52721858 -0.22704925 -0.20038374 46.48962021 12.55321026 53.47724533 -C -0.40777805 0.32252824 -0.31305206 31.43956757 15.07153702 -34.13387680 -C -0.55228537 -0.01257047 1.12590981 22.45143890 18.47117996 -14.39479446 -O 0.81028563 -0.26857257 -0.77522928 -50.38082123 -27.84814262 -66.74644470 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.296875 pbc="F F F" -H 0.18483315 -0.79998571 1.37581789 2.80178905 16.61855888 -28.50851059 -H -0.28008831 -1.45758688 -0.23968510 -14.45535278 21.24179459 16.10959435 -H -1.97765076 -0.01073992 0.70319116 -65.58941650 -34.22571564 15.05555344 -H -1.10855246 1.39996040 0.95666695 9.00524807 11.02593422 -1.66824627 -H -1.37644839 0.91102350 -0.81592375 -5.64470482 -9.75095749 29.37003517 -H 1.47580159 -0.82991260 -0.94802541 -7.93743753 20.01678276 13.62931347 -C -0.02186530 -0.45663059 0.27594018 1.21389675 -27.69449425 -7.00361395 -C -1.23347747 0.55569202 0.26462618 82.06222534 8.76081467 -44.13304138 -O 1.13648796 -0.02486450 -0.47081870 -1.45625877 -5.99271965 7.14891434 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.2109375 pbc="F F F" -H 0.65778464 0.75044930 1.08283556 12.86550331 -4.44731951 8.89859295 -H 0.26095733 -1.09295344 0.89084709 2.54394531 13.88696003 19.79087448 -H -1.66381395 0.40649387 1.36441898 -10.72889805 -6.68189955 25.29390717 -H -1.38104343 1.36172736 -0.03647131 2.00914025 -12.03300476 -2.20896292 -H -1.85591197 -0.33235022 -0.22644038 -21.79654884 -31.42030907 -23.53842926 -H 1.39557076 -1.02558887 -0.66863447 14.32873726 -18.31787109 -4.68072987 -C 0.23451114 -0.05579605 0.46108580 -23.11646271 -24.95705795 -10.04871464 -C -1.26955342 0.31101525 0.36781678 42.89761353 53.50490952 -10.34543228 -O 0.93988395 -0.19595668 -0.77386427 -19.00303650 30.46559143 -3.16110516 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.7890625 pbc="F F F" -H -0.45993605 0.53402156 1.21825111 3.08092332 18.78747559 43.79515839 -H -1.48280597 -0.18809392 0.15114829 -27.56751251 4.26148510 -21.82168579 -H 1.17337739 1.41153395 -0.40397170 -6.21075869 -10.34249973 7.58126354 -H 0.20648339 0.70667797 -1.64687109 -3.95327640 -4.99682236 -34.67845917 -H -0.42854416 2.13993597 -0.62661880 10.48868561 -40.98103714 -5.31227112 -H -0.00176250 -1.78479004 -0.28631827 14.53049564 41.92125702 33.20553589 -C -0.44073403 0.09398310 0.25249502 -8.55223942 -19.48807335 21.10795212 -C 0.12501083 1.09463346 -0.65155941 7.66005135 73.52176666 -9.34791470 -O 0.29951957 -1.06999636 0.40002015 10.52363014 -62.68355942 -34.52957535 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.140625 pbc="F F F" -H 0.22230434 1.63279831 -0.15974204 -5.89453125 -24.50782585 6.45006895 -H 0.86136681 0.38653415 1.08504486 1.94069505 22.00471878 -18.82165527 -H -1.60799217 0.41602620 1.42846072 -7.75773907 25.99929428 27.35093117 -H -1.78430521 -0.32706434 -0.07518617 -4.96322346 -6.78637218 -15.40009975 -H -0.65434641 -1.00368667 1.13886285 -8.28968143 -17.78084373 4.15618753 -H 0.38516769 -0.45708898 -1.65801251 -2.32937860 15.50987625 28.27915382 -C 0.20396215 0.52268147 0.16557202 32.91901016 14.60753250 9.64987373 -C -1.03339171 -0.08745732 0.68276143 -24.75373459 -16.19367409 -8.27319527 -O 0.78498602 -0.36760870 -0.74768281 19.12857819 -12.85270309 -33.39126587 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.0234375 pbc="F F F" -H -0.66839451 -1.32526028 0.31144014 10.59199524 0.97237849 0.42444372 -H -0.87718171 -0.32777312 -1.10691547 -8.27199745 -4.37933874 -10.54377174 -H -1.87231135 0.42121702 0.67584252 -2.88208580 21.06532288 16.84224319 -H -0.29697803 0.74370432 1.62179232 -11.26729965 1.28060174 -4.10683966 -H -0.70437342 1.78936481 0.17239648 -3.52302289 -36.68287659 8.19153786 -H 1.27734375 0.53644168 -0.36421263 18.25427818 28.13456726 -1.20615780 -C -0.33511743 -0.35450369 -0.14110857 33.45319366 -85.03104401 -81.78357697 -C -0.79963523 0.70824522 0.61686915 -34.44437408 100.10955048 61.86629868 -O 1.04972804 -0.38141939 -0.43970183 -1.91069508 -25.46916199 10.31581688 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97063.015625 pbc="F F F" -H 0.94936466 -0.07328943 -1.28688645 -7.22451973 -3.05856490 15.21240807 -H 1.27900732 0.62100685 0.46435162 -13.55255699 -9.10124207 -39.98851776 -H -1.30689466 0.81313694 -1.10847020 -8.48685646 10.69277191 -36.81454468 -H -1.54448974 0.86908054 0.44518307 7.23369217 -10.36280632 25.76545334 -H -0.50368422 2.06107283 -0.11290810 22.23418427 78.98677063 -2.86054087 -H -0.39195374 -1.00987840 1.22345853 37.46495438 8.62011051 -49.51461792 -C 0.49536812 0.06768304 -0.25883231 18.85619926 95.08351135 51.05436707 -C -0.71967560 1.07480729 -0.25068209 -10.67467880 -93.22303772 -10.71399498 -O 0.26399750 -1.06446505 0.40613246 -45.85041809 -77.63751221 47.85999298 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.453125 pbc="F F F" -H -0.35171014 -1.23860943 0.78162998 -7.06339216 7.52540779 -6.93706989 -H -0.89992207 -1.02311003 -0.84587514 -13.71168900 7.49664927 -24.26500320 -H -1.89754415 0.72374153 0.53332204 -71.47343445 3.77243972 11.06981087 -H -0.46503380 0.94976103 1.47013557 21.80891228 15.42778969 48.02182007 -H -0.61124974 1.68462539 -0.21108913 -3.28370094 -16.01312256 22.23388672 -H 1.38375020 -1.13156581 -0.80640858 -4.06944942 18.33480453 8.40920639 -C -0.37693313 -0.48054373 -0.06296617 87.72386932 -5.81358910 40.58262634 -C -0.87112123 0.83819431 0.51595408 36.36476898 -5.99856472 -92.16442871 -O 1.11587191 -0.26636687 -0.39812335 -46.29588318 -24.73181152 -6.95084095 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.34375 pbc="F F F" -H -1.20407844 -0.20290366 -0.79603624 -21.99956322 -18.00708389 -0.74520391 -H 0.43397889 -0.27202615 -1.43540001 -2.62075901 3.62991118 5.03340101 -H -0.92860657 1.46455991 0.79329157 13.78352547 5.88143063 -22.05981636 -H 0.84844530 1.80163693 0.52674693 -26.71861458 -22.47588730 -27.49644470 -H -0.33209759 1.90583551 -0.96052092 -1.14314878 12.73053074 14.15262318 -H 1.11719620 -1.41403484 0.26118848 0.39792156 2.77066088 -0.20737123 -C -0.16735581 -0.13545600 -0.49191698 46.70016098 19.82379913 15.55854988 -C -0.10821734 1.37290263 -0.00393845 8.45707321 -18.62035942 25.06160736 -O 0.21091472 -1.13587058 0.47371089 -16.85659409 14.26700020 -9.29734230 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.5234375 pbc="F F F" -H -0.32362112 -0.14867784 -1.44442940 -10.41539288 -19.85586739 -36.55388641 -H -0.20780151 1.30655897 -0.52683109 12.23535919 46.77307892 -14.35308647 -H -1.20843923 0.61122775 1.49191213 -1.47650099 -21.62907219 -36.18034744 -H -2.21425056 0.04831469 -0.02989157 9.06703091 2.57700992 16.18285751 -H -1.14750361 -1.07564795 0.83200109 -0.49219993 -46.98551178 18.61597824 -H 1.88812280 0.45175087 -0.12007371 21.03272057 41.48724365 -9.06062317 -C -0.13024573 0.24891722 -0.48168883 47.53752899 -9.62905121 62.79768372 -C -1.23677599 -0.06797044 0.53608209 -3.16613674 42.18479538 -3.49993801 -O 1.22860217 -0.21112122 -0.05360185 -74.32241058 -34.92262650 2.05136466 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.75 pbc="F F F" -H -0.26223934 -1.16456175 0.96429271 -9.03375626 -4.36633587 -27.91271973 -H 0.67303199 -1.25327516 -0.57727122 25.27895546 -17.95128250 -11.71718693 -H -0.55284941 0.87162542 -1.43118596 -22.55207634 -30.02820206 8.06558132 -H -1.87018061 -0.53204900 -1.19269252 2.66347218 -12.49302578 -15.18952179 -H -1.49502802 0.57640511 0.12523855 -5.51398849 2.48928118 -32.69173431 -H 0.35906333 1.30071318 0.69329977 26.28517914 -44.33381653 -2.47167158 -C 0.05259300 -0.61427349 0.01767353 21.85446167 27.38005829 59.76432037 -C -1.03021741 0.03379804 -0.78466767 0.67986202 65.03487396 49.98872375 -O 0.93216962 0.44833827 0.66513222 -39.66210938 14.26844215 -27.83578873 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97073.6796875 pbc="F F F" -H -0.70867413 -1.40105057 0.36126965 1.19092131 13.62455273 -13.44250488 -H -0.84443343 -0.21691877 -1.13109469 -9.88695526 -28.61608505 -16.80563927 -H -1.45680499 0.82080781 1.38907349 -32.35978699 -10.03716278 17.88304138 -H 0.09715190 1.30590200 0.98460507 21.75005722 0.30246615 8.20473766 -H -1.08668125 1.54583621 -0.20493662 -11.01516533 7.43915558 0.72020817 -H 1.07107162 -0.70961398 -1.22858274 23.25235176 -2.61521721 -3.14362812 -C -0.40353262 -0.43389323 -0.15351300 37.00924683 2.37735987 17.97578812 -C -0.77760088 0.81788599 0.56113285 7.67590523 34.16851044 1.26726532 -O 1.07109416 -0.37308744 -0.31672978 -37.61657333 -16.64357948 -12.65926552 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.8125 pbc="F F F" -H 0.01817897 -1.49328494 -0.05659591 14.40382004 40.81045532 -13.83347511 -H 0.65538251 -0.36167884 -1.32732689 5.20838308 5.96618843 -6.22777748 -H -1.43782163 1.20853281 -0.59925377 11.27964211 -4.77220106 5.76420355 -H -1.65486801 -0.39125618 -1.16463470 -32.00459290 -32.22886658 -42.58676147 -H -1.65917587 -0.14666268 0.55294853 -17.65130806 -0.18948984 19.41277313 -H 1.07995844 1.14972806 0.49569935 -3.82114244 -40.55960083 8.80439949 -C 0.18310152 -0.32337916 -0.32020968 -7.78208637 -99.49092865 -26.12488174 -C -1.20426893 0.12925155 -0.38454741 -11.56543922 55.41409302 16.94629860 -O 0.95541656 0.14781761 0.66130334 41.93272018 75.05036163 37.84521866 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97067.4375 pbc="F F F" -H -0.04255421 1.56668818 0.01788702 25.26785851 -44.55609512 -6.56516171 -H 1.05471754 0.56116134 1.04669380 -3.95746803 -13.41124916 -11.25168037 -H -1.55880034 0.81087196 1.29496253 0.95933890 -30.90058136 3.91959000 -H -1.58161366 -0.47022325 0.01190296 -49.15124512 1.49878919 -66.67289734 -H -0.97167671 -1.04636991 1.19406116 9.55893612 -38.36432648 57.34880829 -H 1.59856522 -0.06954515 -1.16356325 -1.38227749 4.11534071 3.60104990 -C 0.26468632 0.40615723 0.24422495 0.20096111 64.70645905 -21.13009644 -C -1.05550230 -0.07565805 0.80595040 31.26991653 45.89222717 7.38597965 -O 0.68818450 -0.33341008 -0.93968254 -12.76601505 11.01943016 33.36440659 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97075.7109375 pbc="F F F" -H 0.47758278 0.61857837 -1.24618781 20.69820023 1.46570659 -22.18878937 -H 0.01664029 1.54355824 0.11271945 7.20141411 30.49445152 28.26923370 -H -1.22543061 -1.25839901 -0.46621364 0.17730239 39.74513245 -17.70784760 -H -1.85391831 0.01138291 0.59865588 2.15214443 5.63549328 -9.89869118 -H -1.65393519 0.58810729 -1.13144588 -23.33670235 -21.52197647 -6.23275566 -H 1.94995213 -0.19628181 0.31692055 -43.11360168 -7.70256901 12.10108185 -C 0.17142476 0.53506911 -0.21118893 -34.51588440 -85.92316437 -4.83685493 -C -1.27537262 -0.10714728 -0.35671574 32.02540588 1.56788921 34.11951447 -O 0.97287863 -0.40366989 0.54070151 38.71171570 36.23903656 -13.62488937 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.453125 pbc="F F F" -H 0.24758257 -0.92822391 1.25464034 -2.63281250 13.26358414 -17.52448082 -H -0.41986144 -1.27777207 -0.36595082 -8.12502480 -19.35747147 -5.40876627 -H -2.00712609 -0.12329668 0.72539151 -4.65988684 6.52191067 5.86401176 -H -1.08242631 1.33706737 1.05063272 8.18775368 28.39356995 17.61274910 -H -1.53627825 0.83996123 -0.60546941 -3.11457062 16.97906876 -28.78384018 -H 1.62701762 0.67643887 -0.27870485 -4.45730734 13.73627472 20.31778336 -C -0.03179303 -0.46380234 0.23690787 31.88179779 15.04219151 4.16034031 -C -1.18846011 0.53466594 0.35732582 0.29174042 -54.46073914 9.89137650 -O 1.11575234 -0.08631387 -0.55826092 -17.37168884 -20.11838341 -6.12917185 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.5546875 pbc="F F F" -H -1.13143122 -0.78159052 -0.66933954 -8.63819504 17.15980911 0.83707571 -H -0.82435703 1.13563550 -0.75330025 -4.15802383 -28.21051407 0.84982824 -H -1.40075326 0.32629916 1.67528307 5.41342545 -0.61328673 0.97946262 -H -0.08917021 -0.89786512 1.36175716 2.31036949 -4.94691706 20.36939240 -H 0.34244251 0.81305259 1.59958088 15.29839039 17.57364273 1.43827820 -H 0.64574999 -0.75087041 -1.44186890 9.19122887 -40.50667191 -55.28643799 -C -0.50973302 0.09957718 -0.36074263 23.12157631 35.75473404 40.54676056 -C -0.40550807 0.14484778 1.20704710 -41.09359741 -27.36573029 -35.70969009 -O 0.84182662 -0.17379744 -0.74695879 -1.44517660 31.15493202 25.97532654 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.0546875 pbc="F F F" -H -0.55503523 1.25074482 0.77258784 20.30294800 25.86292648 6.40086651 -H -0.91845751 -0.37536076 1.12805080 5.26976347 -2.53761959 3.37446499 -H -1.86949515 0.47977856 -1.07794178 2.16156769 -8.06137657 -0.76694173 -H -0.14065497 0.50648063 -1.64202893 -3.37908578 12.31485939 -9.83945847 -H -0.74248308 -1.05442584 -1.22555923 -16.79335022 16.73250961 6.67943287 -H 1.43908560 -0.08066454 -0.28048787 38.21292877 19.95207024 -72.77203369 -C -0.29593113 0.24552613 0.44090691 -14.17033768 -44.15005493 4.26650906 -C -0.85715353 0.04417224 -0.93890971 17.23383331 -20.15527725 -19.29168892 -O 1.04113448 -0.26334199 0.52034479 -48.83826447 0.04196239 81.94884491 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.2578125 pbc="F F F" -H 0.79839706 -0.02013980 -1.30097580 10.01711750 -10.64199448 0.02694559 -H 1.48666537 0.69434744 0.21900433 -15.53403759 -9.41613960 -0.51665711 -H -1.59543419 0.39793083 -0.68294728 25.48835945 20.38442612 0.50086212 -H -1.03883982 1.26253366 0.80856633 4.05214691 -14.57052612 -10.89282322 -H -0.60612065 2.04841876 -0.59915233 0.66083801 0.42860460 -25.02031326 -H -0.38577902 -0.88672221 1.20657825 25.74329567 -3.52727103 -33.10147476 -C 0.58048350 0.17473058 -0.23576914 -42.44727707 -17.18867683 12.46807003 -C -0.71361017 1.00579262 -0.25916940 -15.99908066 8.07698917 42.44925690 -O 0.18436360 -1.10657597 0.39353073 8.01863289 26.45458794 14.08613205 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.6171875 pbc="F F F" -H 0.49078825 -0.96791571 -1.04088557 -14.86602116 -4.77081203 17.24475479 -H 1.41182303 -0.49462011 0.26541150 31.90700150 5.34974575 26.25526047 -H 0.39722344 1.70316470 0.22821823 -10.18266487 2.84661674 -26.11816025 -H 0.95162618 1.41694629 -1.43920684 10.85390568 -3.83977485 -15.67335415 -H -0.74853361 1.10384762 -1.00942445 -57.54239655 12.64370823 -25.39950562 -H -0.56867528 -0.21833080 1.64278841 0.02287161 -31.60184479 -66.07044983 -C 0.43259934 -0.29110345 -0.12292280 -10.50074577 -56.04251862 -48.87112045 -C 0.24392404 1.04656553 -0.70769185 43.42654419 42.58243179 81.05764771 -O -0.62978148 -0.72742885 0.70878321 6.88150644 32.83245850 57.57493591 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.203125 pbc="F F F" -H 0.49859813 -0.45932370 -1.37894857 8.58941746 -10.22632885 17.05858803 -H 0.94271082 -1.17711627 0.34546798 -3.94132519 7.10218287 -18.22398758 -H -0.11299770 1.78658581 0.41510767 19.83778381 -25.14219856 -22.38450623 -H 1.23514032 1.04052997 1.23432934 3.05670834 -2.52976441 -22.43743706 -H 1.42268026 1.39157152 -0.57422441 20.73260880 22.64239311 -8.58023071 -H -1.55034566 0.18404335 -0.14999197 31.08395958 -35.37770081 4.73604012 -C 0.34961507 -0.41842833 -0.24944805 -2.78727818 43.38580704 0.20453644 -C 0.76223862 1.04357386 0.19777521 -24.10704422 -11.53591156 44.65612411 -O -0.98817855 -0.64366174 0.04561086 -52.46482849 11.68151379 4.97087049 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.6953125 pbc="F F F" -H 0.10798294 -1.01824415 0.95314550 4.12532902 -41.82067490 60.54100037 -H -0.78625536 -1.09558618 -0.56296903 -13.54677582 -7.46682596 11.03712463 -H -1.49128830 1.32317746 -0.32791734 15.91262436 -27.99740601 28.47308922 -H -1.68614542 0.54831725 1.29786742 -16.89196777 -4.81040668 24.04300308 -H -0.24186487 1.54005516 0.84554434 14.94069862 15.20588398 23.15723228 -H 1.28511345 0.61904734 -0.52745336 -0.51912117 -25.25636101 -4.77171707 -C -0.18310437 -0.46986958 0.12398291 -11.38300419 5.52124977 -57.62699890 -C -0.93692654 0.76202345 0.56465316 -7.94603920 32.25667953 -79.42294312 -O 1.01792240 -0.34016716 -0.62268233 15.30825233 54.36785889 -5.42978191 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97070.296875 pbc="F F F" -H 1.26452911 0.98846841 0.02272929 -4.50163603 2.30769634 3.27518082 -H -0.13996787 0.79607749 1.16535187 -8.05365849 31.92280769 50.69022369 -H -1.64944255 1.06161404 -0.33201370 -27.56636810 10.64876938 3.89826012 -H -0.66181016 0.91604763 -1.78647995 16.21832275 22.02745819 -4.98978376 -H -0.95764571 -0.53006238 -0.98011541 -13.17868233 27.04261780 10.12904167 -H 0.94508404 -1.07166362 1.29742265 -21.75562096 2.51324201 -44.71887207 -C 0.29393744 0.48785290 0.26384723 26.56895065 -39.95295715 -29.51229858 -C -0.78373873 0.58673030 -0.74870378 -15.09063435 -47.95012665 -44.55978775 -O 0.44318128 -0.94288814 0.40260509 47.35932159 -8.55950451 55.78803635 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.59375 pbc="F F F" -H -0.11736089 -1.28249347 0.80036253 -20.27795029 8.29064465 -12.83416939 -H -0.80614871 -0.94471705 -0.91126347 5.78431797 -1.74953651 9.52619553 -H -1.91107130 0.64318830 1.15354264 8.06727886 -1.76217723 -0.75531697 -H -0.16054371 1.20034182 0.99554086 33.93271255 38.39353180 48.56681061 -H -1.20811892 1.53955460 -0.34999198 -1.01849866 -24.62705803 26.05171776 -H 1.66420519 -0.16061258 0.29807547 -9.15849209 -1.38648748 -7.13722801 -C -0.24444062 -0.51800913 -0.04047547 -3.22425556 5.28366661 19.24738121 -C -1.00481844 0.80721277 0.53364462 -2.47254705 -33.29770660 -83.41481018 -O 1.09770846 -0.27989888 -0.49535254 -11.63256645 10.85513115 0.74942207 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.6953125 pbc="F F F" -H 0.21366085 1.44388795 0.41498259 -11.78724289 -7.03288507 8.37533855 -H 0.07758629 0.00686390 1.51170611 -18.88677597 -1.50163603 26.26748466 -H -1.27693391 0.77519697 -1.10269487 0.56466091 4.70894670 -22.11424446 -H -1.20351803 -0.94012135 -0.87156069 -9.37891960 -37.86306381 -3.20264816 -H -2.14968514 0.32962009 0.24361902 -2.88823318 -26.38364029 -2.78104115 -H 1.08192790 -0.05283832 -0.94962567 12.15716934 4.76731110 -43.88855362 -C -0.00527526 0.33689037 0.48572493 30.16716576 -11.69940853 -29.81824493 -C -1.26545668 -0.01500013 -0.34953946 11.21497822 75.13012695 40.66341782 -O 1.15905631 -0.34017873 -0.05475994 -11.16280270 -0.12574768 26.49848938 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97074.5625 pbc="F F F" -H 1.19939137 0.60612690 -0.44378665 31.47659874 6.71484900 -5.27051973 -H 0.23565488 1.17764926 0.96966571 7.14867258 -18.96368790 -14.28239822 -H -0.84007525 -0.32318664 -1.43967485 4.88964415 27.07976532 -12.54131031 -H -1.81212831 0.65231854 -0.45649090 -6.16366959 13.26312160 10.43663025 -H -0.62627298 1.60020828 -1.50102794 -2.53227568 -25.43835831 12.64490891 -H -0.19387662 -1.46234047 0.43898192 -88.04768372 -60.64099884 -34.16679001 -C 0.30580345 0.40327165 0.12150545 5.80323553 -1.97371614 55.34124756 -C -0.78684801 0.66535860 -0.85759151 -24.00744247 -41.27423096 -26.89938736 -O 0.48940384 -0.94410771 0.70581114 71.43291473 101.23326111 14.73761940 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97082.296875 pbc="F F F" -H -0.12780376 -0.69073582 1.39290583 1.43426085 -0.59533298 -31.48566055 -H -0.70513570 -1.30181491 -0.31139439 -5.65409088 13.86366558 19.09810448 -H -2.00693536 0.72762829 0.55261672 -20.82124519 -8.61342430 -8.94270229 -H -0.70010930 1.74593604 0.67472708 21.75676727 7.35043383 8.30031395 -H -0.97455752 1.15204120 -0.96356696 -13.52398491 0.32375717 2.53359985 -H 0.97884309 -0.25026563 -1.19869602 -2.80611777 7.78634262 -48.46106720 -C -0.20273270 -0.44872296 0.26294968 11.80141068 -3.62148571 8.21219444 -C -1.02024996 0.86822689 0.11276854 20.23168755 -18.49824715 -11.01049423 -O 1.14077103 -0.40212861 -0.29128560 -12.41868973 2.00429487 61.75570679 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.6953125 pbc="F F F" -H -0.20290910 0.38645238 -1.46244097 -11.83234119 8.71040821 13.43780136 -H -0.03362699 1.54086936 -0.06965285 1.79922330 10.39081001 2.22151113 -H -0.96741033 -0.31641316 1.59644186 -5.08072138 8.60354328 -42.78118134 -H -2.27625704 0.03668657 0.34594560 4.45727253 20.84476852 -4.54360199 -H -1.28713083 -1.29729915 0.11967940 11.52118492 -10.03860474 -5.68952274 -H 1.58047342 -0.47358945 -0.90046757 -14.02890015 10.85887241 23.23768806 -C -0.06559603 0.47780716 -0.33780286 -19.69447708 -27.46674728 -17.97354698 -C -1.20672858 -0.24624898 0.43431422 8.06973553 -11.80810070 41.35453033 -O 1.15583563 -0.16615722 -0.04911015 24.78902435 -10.09495068 -9.26367474 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97082.953125 pbc="F F F" -H 0.91244197 0.99991053 0.73176575 -10.79576397 -10.32534027 -3.93185544 -H -0.77515584 0.62214071 1.07571030 -26.37064362 16.38041115 11.32361221 -H -0.34027782 1.91347194 -1.14984214 11.25505638 -34.09932327 -2.86840200 -H 0.35712811 0.19129249 -1.81404722 -10.49192047 22.52824402 22.40794563 -H -1.36053073 0.45254761 -1.27932668 8.60161972 -1.89844251 -0.51411152 -H 0.15409358 -1.16634929 1.53224921 5.67244911 -2.45892596 -23.98169136 -C 0.01255054 0.37770012 0.38719812 49.47236633 -11.28157711 1.65033913 -C -0.30041802 0.75103939 -1.04467988 -20.49962044 9.36955070 -19.91283798 -O 0.28233239 -1.03725147 0.55048817 -6.84354162 11.78540421 15.82700253 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97073.9609375 pbc="F F F" -H 0.96516812 -0.33228186 -1.28895855 -11.75187302 -3.27318239 -6.32485104 -H 1.16606653 0.74165446 0.10405645 43.93512726 8.06805420 5.26730728 -H -0.59194696 1.60894394 -1.22245324 -7.72423553 43.92668915 -58.10408020 -H -1.67219210 0.48192069 -0.23891138 8.86141586 3.77545285 -19.29331398 -H -0.71586919 1.70119441 0.53590089 11.67537785 -12.27808285 -17.58626747 -H 0.85357594 -1.64271033 0.49529442 -10.91841221 2.78963184 10.29252815 -C 0.48782420 0.05380664 -0.36551985 -34.74403763 -3.65191007 61.71495438 -C -0.69488925 1.02053571 -0.38087708 -25.68892479 -41.82152176 64.03059387 -O 0.15507822 -0.96779591 0.66206515 26.35556412 2.46486855 -39.99687576 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.609375 pbc="F F F" -H 0.31816244 0.14452600 1.37647557 19.43502808 -14.47689629 11.90279007 -H -0.23831965 -1.35139012 0.55610216 -16.68601227 -32.54009247 11.15314102 -H -1.88750529 0.05489248 0.82359827 -14.28634357 17.70277405 -8.84058571 -H -1.08996868 1.61655414 0.51238221 9.07602501 2.99671125 2.63781595 -H -1.60323930 0.66992581 -0.89396566 9.58372974 -12.30468750 10.70473480 -H 0.89879978 -0.28727642 -1.40954208 -29.71564865 -4.49032307 -37.05957413 -C 0.01193100 -0.32288566 0.43166137 26.34658051 47.65228653 -48.70871735 -C -1.16713226 0.58135724 0.14491913 -37.04514313 -16.79398346 -2.61368775 -O 1.09406924 -0.24750277 -0.49363402 33.29178619 12.25421333 60.82408524 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.0234375 pbc="F F F" -H 0.68660885 0.49559763 1.28837276 6.15676641 7.20549965 -0.48762798 -H -0.98706412 0.75487256 0.83931172 -23.43525314 6.99578142 6.61616850 -H -0.34891057 1.73289192 -1.07261956 -11.36748123 15.35120487 -15.32738400 -H 1.32444668 1.31833196 -0.87915492 18.70146942 5.38018084 -2.99255943 -H 0.24878167 0.12207148 -1.59131861 -4.83420753 -15.94160461 -23.84479141 -H 0.53472072 -1.56434572 0.44453964 42.11577225 -16.30924416 4.53239965 -C -0.05528554 0.35630235 0.47668388 11.50835323 -73.42636108 4.14179802 -C 0.32028383 0.90862101 -0.86900246 3.93600965 15.57734013 23.65958977 -O -0.29088444 -1.12980807 0.35567576 -42.78142929 55.16720200 3.70240855 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97081.5390625 pbc="F F F" -H 0.84122097 0.58487809 -1.06724954 2.56856322 3.31847572 11.06301880 -H -0.01841708 1.49229193 0.22423053 -3.34046507 -0.26735258 -0.28971243 -H -1.67434931 0.47434360 -1.52266598 18.65017700 -11.94372177 2.73255157 -H -1.00431812 -1.21206057 -0.96714193 3.97502232 -10.27555561 -15.40517235 -H -1.86174965 -0.12920724 0.15787154 15.60669422 -5.22804451 -28.61704826 -H 0.48947492 0.03334466 1.61591470 13.08097267 -15.43514442 -1.81864452 -C 0.16868588 0.46786246 -0.17023061 25.10187149 -6.40307617 -41.10215378 -C -1.11815667 -0.14967249 -0.75779951 -39.50373459 23.66680527 72.68895721 -O 0.91607070 -0.31730321 0.79488671 -36.13910294 22.56761932 0.74820709 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97080.125 pbc="F F F" -H -0.44728652 0.60284299 1.22761893 -13.37714577 13.31200027 14.38170052 -H -1.36723220 -0.59332013 0.21072909 -10.89629841 0.53745270 5.27074718 -H -0.85730404 1.87175918 -0.63465297 -0.48820925 -8.97266579 -8.21235752 -H 0.77340764 1.25954711 -0.76504487 1.51429605 -3.41667318 -18.90748978 -H -0.65934753 0.53229511 -1.82505310 15.10267830 1.28717458 6.16148996 -H 0.44736433 -1.69245350 0.30811679 -22.80366135 -79.34742737 -20.10417366 -C -0.45757788 0.02310747 0.30806690 18.42420197 -41.20270538 15.15851212 -C -0.28349811 0.92237508 -0.84485084 -8.38109970 41.74700928 -6.32754183 -O 0.68921334 -0.83464485 0.49609205 20.90523720 76.05583954 12.57911396 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.4296875 pbc="F F F" -H 1.32841802 0.60740465 0.46938854 -37.89309311 9.24978065 3.91606355 -H -0.39557299 0.70456243 1.33976007 23.50519562 -17.79874992 -21.79390144 -H -0.14215858 0.36128426 -1.83463037 -9.25799847 24.88399124 44.32592773 -H -1.58449900 0.76534057 -0.74038917 10.88860416 9.96936798 -3.72961164 -H -0.12794854 2.04310441 -0.87038398 -23.41404533 -41.79940033 -3.16858721 -H 0.80230725 -1.39874303 -0.28180012 7.58837175 -0.16340470 -10.37596989 -C 0.19202305 0.29560998 0.41792962 36.44329453 20.50922775 6.86248589 -C -0.47082311 0.90932488 -0.81513822 19.65275192 12.84355640 -36.42012787 -O 0.21675745 -1.09885716 0.41901806 -27.51308823 -17.69436073 20.38371849 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.0234375 pbc="F F F" -H 0.53515613 1.44856274 -0.39321142 -35.60832214 -35.75962067 24.46072769 -H 0.05051904 0.93498057 1.25994575 -0.77294087 -12.73213577 6.70158482 -H -1.97309482 -0.40521792 0.43981376 -14.11880112 -4.03784370 21.47503471 -H -1.86047494 0.85462427 -0.84318417 5.04056168 -10.31524563 6.02245760 -H -1.09915912 -0.80905598 -0.97679740 -1.28666425 -4.14598656 -15.23807526 -H 1.20517969 -0.63753670 -0.85983819 -0.83163369 3.67210007 29.90100479 -C 0.08839181 0.48271561 0.24974233 18.28631210 56.09290314 -55.61839294 -C -1.32224679 0.02606908 -0.30368409 35.22124100 23.33652115 -4.21972895 -O 1.12412250 -0.46937618 0.12700813 -5.92975950 -16.11069298 -13.48461819 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97076.1328125 pbc="F F F" -H 0.92428190 -0.10735104 -1.18993652 -4.52994919 15.48193264 9.35075378 -H 1.16554499 0.84158689 0.41149220 2.26424122 -29.50283432 -11.71422195 -H -1.44273829 0.86893684 -1.08725214 4.79198408 0.43265247 -14.56877422 -H -1.33822823 1.09760463 0.56000686 -20.82793427 -9.68559742 50.04793549 -H -0.21399735 2.01352620 -0.26493531 -16.24059105 13.62907028 -20.22212029 -H 0.01260335 -1.06267071 1.30230665 -5.09132671 9.75561619 18.19087982 -C 0.45441097 0.16143377 -0.19756737 44.06608963 -29.89872551 24.07692146 -C -0.71126169 1.02660239 -0.28345099 -10.29871655 38.52622604 -34.04685211 -O 0.24898311 -1.12199736 0.37800267 5.86619377 -8.73834038 -21.11452103 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97071.9921875 pbc="F F F" -H 0.09067214 -0.60372180 -1.25219560 -14.88679409 -11.81592846 -49.44234467 -H 1.42088604 0.20008162 -0.49868277 -25.95476532 0.28470135 7.69793415 -H -0.30699417 1.65664852 -1.24646235 -1.39782739 20.41172218 -23.70739937 -H -1.62103784 0.92771709 -0.38514778 -20.23271942 9.66976738 19.79850388 -H -0.02730126 1.87499952 0.45147696 -33.43704987 -0.21017551 5.09836912 -H -0.63817215 -1.45237148 0.61663508 27.76678848 12.53000927 1.32645702 -C 0.30854937 -0.08018395 -0.35982025 29.61681366 34.87766266 0.44978428 -C -0.58830714 1.24900377 -0.29200858 72.70195007 -48.23165131 2.25011849 -O 0.27811217 -1.04153156 0.63512838 -34.17638779 -17.51610565 36.52857590 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.8515625 pbc="F F F" -H 0.68908334 1.36016321 -0.32532719 -17.77342606 -22.37451363 5.56775951 -H -0.51781327 0.94360149 0.95036465 -21.84884834 17.72427750 -6.23464918 -H -1.23695958 0.92309296 -1.52914059 -4.81488562 -34.42861176 16.83121300 -H -0.33414212 -0.56386900 -1.83414400 -7.51988125 0.13602829 24.00414085 -H -1.80589056 -0.66114938 -0.66458958 19.26895523 9.95238209 -0.97040629 -H 1.43801570 -0.75217897 0.31405899 56.15487671 -30.19987679 -46.33269882 -C 0.00822983 0.51094770 0.09216145 33.90405655 6.70296574 24.51663971 -C -0.89497375 -0.05698301 -0.97189426 -11.05226326 35.54978180 -50.98288345 -O 0.77697664 -0.41961125 0.85500145 -46.31858063 16.93756866 33.60088730 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.296875 pbc="F F F" -H -0.07358462 -1.41361403 0.76837456 -5.67360687 28.63324928 -34.34454727 -H 0.65799212 -0.96276224 -0.85884506 9.88305092 -16.84469986 -11.63280296 -H -0.79041332 0.96104932 -1.25512874 7.80667210 11.55121040 -23.43817711 -H -1.72755873 -0.69805503 -1.25084853 23.00818443 30.57345390 10.87784195 -H -1.85703683 0.56278944 0.03888455 4.20015621 -4.24492931 5.46564770 -H 1.35186255 0.04723544 1.30575871 32.05882263 -24.05854225 47.18995285 -C 0.13601933 -0.52326035 -0.00381460 -55.54760742 -63.81708145 -5.00170088 -C -1.12277102 0.11752302 -0.67112237 -24.17945099 -48.45030594 22.41382599 -O 0.89432633 0.39920068 0.58553505 8.44378471 86.65763855 -11.53003597 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97077.1875 pbc="F F F" -H -1.41126001 0.20548540 -0.65762252 14.84566593 -10.73267174 7.70406008 -H 0.16220686 -0.16736737 -1.53210127 -17.00462532 10.29202271 27.02014351 -H 1.38493526 1.19145072 0.13341306 9.50983715 -2.61576247 5.65185833 -H 0.07247864 2.09713674 -0.45356733 -22.31206894 54.13039780 -26.01190186 -H -0.09495670 1.24150884 1.18212354 8.58459187 18.66217422 -14.00726604 -H -0.49664462 -1.90761495 0.40455002 -37.59502411 -17.90318108 -14.50737190 -C -0.29652917 0.02358683 -0.46628591 -9.65707207 -47.00274658 -57.03109741 -C 0.29115254 1.26096022 0.11829686 13.12986946 -56.02951431 56.38507080 -O 0.02811752 -1.13201404 0.31939489 40.49883270 51.19928360 14.79650784 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97079.5859375 pbc="F F F" -H -0.15148827 -1.35035133 0.76135671 -9.78830242 -3.54674816 10.61569214 -H -0.80267864 -0.80989528 -0.84154791 -8.84778595 -20.60145569 -6.37854576 -H -2.00591731 0.60652161 0.75241864 3.82364321 -1.01887751 10.93504715 -H -0.27212241 1.19589520 1.30898750 -24.56624031 4.81528378 -11.29837894 -H -0.96731824 1.41409457 -0.34673324 4.93791485 44.32942581 -48.54383850 -H 1.71603572 -0.16213205 0.17209864 -4.77880287 -0.09281403 6.91122198 -C -0.19971547 -0.52890903 0.02669811 -49.91740036 27.36976242 2.51602173 -C -0.94799846 0.79560328 0.48240569 34.87055969 -63.19102478 61.91793442 -O 1.01797938 -0.25663015 -0.49599472 54.26641846 11.93644810 -26.67515564 -9 -Properties=species:S:1:pos:R:3:forces[energy/ft]:R:3 energy/ft=-97078.3203125 pbc="F F F" -H 1.01598990 0.08086265 -1.15841818 9.90359974 4.27931309 17.83571625 -H 1.21715641 0.75364500 0.62585139 3.68513918 0.51869273 -8.71554565 -H -1.48522282 0.55315340 -1.07258546 14.50659657 -5.30591059 -0.17501926 -H -1.29128170 0.91950756 0.57906133 -20.93377876 19.90946960 36.94663620 -H -0.57219154 2.05329633 -0.80743259 -6.74040937 -11.85211658 23.79259872 -H 0.90730023 -1.55654693 0.90237933 -5.72359562 14.77168369 -11.51422691 -C 0.58286500 0.23090702 -0.12661968 -55.98900604 -39.38837814 -8.91663265 -C -0.78169644 1.03511560 -0.34571803 45.20306778 -17.28509140 -41.05278778 -O 0.16231921 -1.12713671 0.41324323 16.08838272 34.35233307 -8.20073414 diff --git a/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible.xyz b/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible.xyz deleted file mode 100644 index ee471882c8..0000000000 --- a/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible.xyz +++ /dev/null @@ -1,5763 +0,0 @@ -2 -Lattice="-1.400545955 1.400545955 -1.980671676 1.400546388 -1.400546388 -1.980671063 -2.823160586 -2.823160586 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.088604233521 REF_stress="6.151656021836326e-05 6.151656021836326e-05 2.1117625149587388e-05 -0.0 0.0 3.9480777453576426e-05" REF_cohesion_energy=-8.50278920872097 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.41158008 -1.41158051 -1.98067137 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.508088888 -0.0 -0.0 -0.0 3.508088888 -0.0 -1.754044444 -1.754044444 6.186502042" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.564677314964 REF_stress="-0.0009273391913514462 -0.0009273391913514462 0.00046642406852132143 0.0 0.0 0.0" REF_cohesion_energy=-12.043686200664524 pbc="T T T" -Bi 0.00000000 0.00000000 0.25866983 -0.00000000 -0.00000000 -0.04044577 -Bi 0.00000000 0.00000000 3.86566512 0.00000000 0.00000000 0.04044577 -Au 1.75404444 1.75404444 2.06216748 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.948627215 -2.948627215 2.948627215 2.772193717 2.772193717 0.0 -2.772193717 0.0 2.772193717" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.069394066632 REF_stress="0.00020383099057427826 0.00020383099057427826 0.00020383099057427826 -5.2334984066368754e-05 5.2334984066368754e-05 -5.2334984066368754e-05" REF_cohesion_energy=-4.805864881731395 pbc="T T T" -Hg 0.04385892 -0.04385892 0.04385892 -0.00848490 0.00848490 -0.00848490 -Hg 0.99782901 -0.99782901 3.77002272 0.00848490 -0.00848490 0.00848490 -Au 1.90694082 0.86525290 1.90694082 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.981534389 1.981534389 -1.398758262 1.981534389 -1.981534389 -1.398758262 -3.410003999 -3.410003999 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.574182538087 REF_stress="-8.263418536795065e-05 -8.263418536795065e-05 3.2135516531980806e-05 -0.0 0.0 1.3772364227991774e-05" REF_cohesion_energy=-7.02626840245739 pbc="T T T" -Au -1.70500262 -1.70500262 -1.39875764 0.00000000 0.00000000 0.00000000 -Se -0.00000062 -0.00000062 0.00000062 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.676833813 1.676833813 -2.371400107 1.676833294 -1.676833294 -2.371400841 -2.371399132 -2.371399132 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675502942869 REF_stress="0.0003544088394669884 0.0003544088394669884 0.0003544088394669884 0.0 -0.0 -0.0" REF_cohesion_energy=-10.364264881468443 pbc="T T T" -Sc 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -1.18569983 -1.18569931 -2.37140047 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.771150531 1.771150531 -2.504235872 1.771149983 -1.771149983 -2.504236647 -3.53357772 -3.533578268 2.504236259" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17384.26760797273 REF_stress="-0.00032227332293500755 -0.00032227332293500755 -0.00026718386602304044 -0.0 0.0 1.1936048997592873e-05" REF_cohesion_energy=-15.714478795831383 pbc="T T T" -Pr -1.03621011 -1.03620957 -2.50423555 0.00487584 0.00487584 -0.00000000 -Pr -3.67522693 -3.67522638 -2.50423555 -0.00487584 -0.00487584 0.00000000 -Au -2.35571825 -2.35571825 0.00000071 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.08662667 2.08662667 -1.651669784 2.08662667 -2.08662667 -1.651669784 -4.490080859 -4.490080859 1.651669784" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.404967740583 REF_stress="0.00011201522905433311 0.00011201522905433311 6.059840260316382e-05 0.0 -0.0 -5.14168264511693e-05" REF_cohesion_energy=-8.777034964093218 pbc="T T T" -Au -2.97119439 -2.97119439 0.00000000 -0.00418216 -0.00418216 0.00000000 -Au -1.51888647 -1.51888647 -1.65166978 0.00418216 0.00418216 -0.00000000 -Br 0.00000000 0.00000000 -3.30333957 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.631825262 -0.0 -0.0 -0.0 2.631825262 -0.0 -1.315912631 -1.315912631 10.193870165" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5388.990005962947 REF_stress="-0.0003020738554006196 -0.0003020738554006196 -0.00011109707143913366 0.0 0.0 0.0" REF_cohesion_energy=-3.0559971878474244 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ne 0.00000000 0.00000000 6.51835238 0.00000000 0.00000000 0.00177586 -Ne 1.31591263 1.31591263 3.67551778 -0.00000000 -0.00000000 -0.00177586 -3 -Lattice="-1.414507471 1.414507471 -2.009679444 1.414507031 -1.414507031 -2.009680063 -4.6246324 -4.62463284 2.009679753" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740601621338 REF_stress="8.630681582874845e-05 8.630681582874845e-05 -0.00018914046873108706 0.0 -0.0 -8.5388658213549e-05" REF_cohesion_energy=-12.311910057377645 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -3.07460066 -3.07460066 0.00000000 0.00110146 0.00110146 -0.00000000 -Au -1.55003218 -1.55003174 -2.00967975 -0.00110146 -0.00110146 -0.00000000 -3 -Lattice="2.742880597 0.0 0.0 -0.0 2.742880597 0.0 -1.371440299 -1.371440299 6.318625358" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.091231519882 REF_stress="-0.0001726136316574969 -0.0001726136316574969 -0.0002075036210350761 0.0 0.0 -0.0" REF_cohesion_energy=-17.935460495680672 pbc="T T T" -Os 1.37144030 1.37144030 2.10620827 0.00000000 0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.06850941 0.00000000 0.00000000 -0.00551167 -Au 0.00000000 0.00000000 4.14390714 -0.00000000 -0.00000000 0.00551167 -2 -Lattice="-1.39544386 1.39544386 -1.973395002 1.395444292 -1.395444292 -1.973394391 -2.572325757 -2.572325757 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.084108827186 REF_stress="-0.00011752417474552982 -0.00011752417474552982 -0.00014139627274071558 -0.0 0.0 2.2953940379986292e-05" REF_cohesion_energy=-8.461308114886378 pbc="T T T" -Cu -3.96777081 -1.17688309 -1.97339444 0.00000000 -0.00000000 -0.00000000 -Au -1.28616386 -1.28616429 -1.97339414 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.396714105 2.396714105 -1.549723055 2.396714105 -2.396714105 -1.549723055 -2.753650717 -2.753650717 1.549723055" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3909.0263736471857 REF_stress="-3.1217358916781356e-05 -3.1217358916781356e-05 0.0002607567627166443 0.0 0.0 -0.00010742444097833584" REF_cohesion_energy=-15.898412559005465 pbc="T T T" -B -0.62442648 -0.62442648 -1.54972305 -0.00420787 -0.00420787 0.00000000 -B -0.29345560 -0.29345560 0.00000000 0.00420787 0.00420787 -0.00000000 -Au -1.83576640 -1.83576640 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="4.213917086 -4.213917086 4.213917086 1.803492677 1.803492677 -0.0 -1.803492677 -0.0 1.803492677" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4230.184723755784 REF_stress="6.427103306396162e-06 6.427103306396162e-06 6.427103306396162e-06 -8.263418536795066e-06 8.263418536795066e-06 -8.263418536795066e-06" REF_cohesion_energy=-22.12649253622385 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -C 1.50579097 -1.50579097 3.30928364 0.00011056 -0.00011056 0.00011056 -C 2.70812612 -0.90463344 2.70812612 -0.00011056 0.00011056 -0.00011056 -3 -Lattice="2.973303571 -2.973303571 2.973303571 3.267706303 3.267706303 0.0 -3.267706303 -0.0 3.267706303" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.122967748292 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -1.5608679458390678e-05 -1.8363152303989035e-06 1.8363152303989035e-06 -1.8363152303989035e-06" REF_cohesion_energy=-9.05189770681136 pbc="T T T" -Cs 2.08033714 1.18736916 2.08033714 0.00000000 0.00000000 0.00000000 -Au 2.47774289 -2.47774289 2.47774289 0.00003162 -0.00003162 0.00003162 -Au 1.38852866 -1.38852866 4.65623496 -0.00003162 0.00003162 -0.00003162 -3 -Lattice="2.87547466 0.0 -0.0 0.0 2.87547466 -0.0 -1.43773733 -1.43773733 4.877103388" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.113025628427 REF_stress="0.00012578759328232489 0.00012578759328232489 0.00023688466472145852 0.0 0.0 0.0" REF_cohesion_energy=-12.317230131046927 pbc="T T T" -Au 0.00000000 0.00000000 0.20144225 0.00000000 0.00000000 0.00329924 -Au 0.00000000 0.00000000 3.04996059 -0.00000000 -0.00000000 -0.00329924 -N 1.43773733 1.43773733 1.62570142 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.381437415 0.0 0.0 0.0 3.381437415 0.0 0.0 0.0 3.381437415" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.784707977331 REF_stress="3.305367414718026e-05 3.305367414718026e-05 3.305367414718026e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.569228296631081 pbc="T T T" -Zr 1.69071871 1.69071871 1.69071871 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="4.153574898 -0.0 -0.0 0.0 4.153574898 -0.0 -2.076787449 -2.076787449 8.256367093" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226914255837 REF_stress="6.794366352475943e-05 6.794366352475943e-05 0.00014690521843191228 0.0 0.0 0.0" REF_cohesion_energy=-6.058971361697331 pbc="T T T" -Rb 0.00000000 0.00000000 6.33550869 -0.00000000 -0.00000000 -0.00720423 -Rb 2.07678745 2.07678745 1.92085840 0.00000000 0.00000000 0.00720423 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.393672175 1.393672175 -1.972912733 1.393671743 -1.393671743 -1.972913343 -4.256641731 -4.256642162 1.972913038" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.394310602522 REF_stress="3.1217358916781356e-05 3.1217358916781356e-05 1.652683707359013e-05 0.0 -0.0 -1.652683707359013e-05" REF_cohesion_energy=-17.517902970621435 pbc="T T T" -Pt -1.39051010 -1.39050967 -1.97291248 0.00400012 0.00400012 -0.00000000 -Pt -0.02837133 -0.02837133 0.00000056 -0.00400012 -0.00400012 -0.00000000 -Au -2.83776158 -2.83776158 0.00000056 0.00000000 -0.00000000 0.00000000 -3 -Lattice="1.525484773 -1.525484773 1.525484773 3.234405675 3.234405675 -0.0 -3.234405675 -0.0 3.234405675" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10039.429163532492 REF_stress="-0.00019464941442228376 -0.00019464941442228376 -0.00019464941442228376 -0.00015608679458390678 0.00015608679458390678 -0.00015608679458390678" REF_cohesion_energy=-15.8864943809931 pbc="T T T" -Ru 1.58662996 1.64777462 1.58662996 0.00000000 0.00000000 0.00000000 -Au 1.40874600 1.82565858 4.64315168 -0.00004834 0.00004834 -0.00004834 -Au 0.05559302 -0.05559411 3.28999869 0.00004834 -0.00004834 0.00004834 -3 -Lattice="2.642182334 -0.0 -0.0 -0.0 2.642182334 0.0 -1.321091167 -1.321091167 5.312702668" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410785010874 REF_stress="-0.0002791199150206333 -0.0002791199150206333 -0.00015149600650790954 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.21678757697373 pbc="T T T" -Co 0.00000000 0.00000000 3.35394350 -0.00000000 -0.00000000 0.00300819 -Co 1.32109117 1.32109117 1.95875917 0.00000000 0.00000000 -0.00300819 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.772530417 1.772530417 -1.349786244 1.772530417 -1.772530417 -1.349786244 -3.427363525 -3.427363525 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3891.7882068708054 REF_stress="0.00025708413225584645 0.00025708413225584645 -0.00017904073496389307 0.0 -0.0 -0.0002644293931774421" REF_cohesion_energy=-9.014492336755211 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.71368176 -1.71368176 -1.34978624 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.531383758 -1.531383758 1.531383758 3.37748714 3.37748714 -0.0 -3.37748714 0.0 3.37748714" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7594.82072513234 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 -4.6826038375172033e-05 4.6826038375172033e-05 -4.6826038375172033e-05" REF_cohesion_energy=-23.886061438040088 pbc="T T T" -Ta -0.02886252 0.02886252 3.34862382 -0.00098190 0.00098190 -0.00098190 -Ta 1.56024681 1.81724033 1.56024602 0.00098190 -0.00098190 0.00098190 -Au 0.00000027 -0.00000027 -0.00000053 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.301894148 0.0 0.0 -0.0 3.301894148 -0.0 -1.650947074 -1.650947074 4.109383306" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.684549300955 REF_stress="0.0002451480832582536 0.0002451480832582536 9.640654959594242e-05 0.0 0.0 -0.0" REF_cohesion_energy=-7.631054012455934 pbc="T T T" -Zn 0.00000000 0.00000000 2.72165649 -0.00000000 0.00000000 0.00135549 -Zn 1.65094707 1.65094707 1.38772682 0.00000000 -0.00000000 -0.00135549 -Au 0.00000000 3.30189415 0.00000000 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-2.197198806 2.197198806 -1.404699097 2.197198806 -2.197198806 -1.404699097 -2.377651596 -2.377651596 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.60590738672 REF_stress="0.00024973887133425085 0.00024973887133425085 -2.2953940379986292e-05 0.0 -0.0 -0.00014323258797111448" REF_cohesion_energy=-8.983541516579862 pbc="T T T" -B -2.19719812 2.19719812 -1.40470010 0.00000000 0.00000000 0.00000000 -Au -1.18882511 -1.18882648 -1.40470010 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.827627061 -1.827627061 1.827627061 3.35106492 3.35106492 -0.0 -3.35106492 0.0 3.35106492" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.39441503897 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 2.2953940379986292e-05 -2.2953940379986292e-05 2.2953940379986292e-05" REF_cohesion_energy=-14.942694472369112 pbc="T T T" -Pr 1.72623075 1.62483381 1.72623075 -0.00000000 -0.00000000 -0.00000000 -Au 1.52302285 -1.52302321 1.52302285 -0.00000077 0.00000077 -0.00000077 -Au 0.40600079 -0.40600115 3.75706571 0.00000077 -0.00000077 0.00000077 -2 -Lattice="-1.75436255 1.75436255 -2.481019294 1.754362007 -1.754362007 -2.481020062 -2.481192768 -2.481192768 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.769413982685 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -0.0 -0.0 0.0 -8.263418536795066e-06" REF_cohesion_energy=-7.731309268583573 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.24059666 -1.24059611 -2.48101968 0.00000000 -0.00000000 0.00000000 -2 -Lattice="3.137442371 -0.0 -0.0 -0.0 3.137442371 -0.0 -0.0 -0.0 3.137442371" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5930.719257547388 REF_stress="0.00027269281171423716 0.00027269281171423716 0.00027269281171423716 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.712785927588811 pbc="T T T" -Tc 1.56872119 1.56872119 1.56872119 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.756661736 1.756661736 -1.431277854 1.756661736 -1.756661736 -1.431277854 -5.230229094 -5.230229094 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4310.6165989969095 REF_stress="0.0002745291269446361 0.0002745291269446361 -2.7544728455983548e-06 -0.0 0.0 -0.0002855470183270295" REF_cohesion_energy=-2.7742391509191293 pbc="T T T" -Ar -5.23023011 -5.23023011 -2.86255428 0.00000000 0.00000000 0.00000000 -Au -2.61511557 -2.61511557 -1.43127642 0.00000000 0.00000000 -0.00000000 -2 -Lattice="-1.678847591 1.678847591 -2.374248389 1.678847072 -1.678847072 -2.374249124 -2.374248691 -2.374248691 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5273.1615953792125 REF_stress="-5.14168264511693e-05 -5.14168264511693e-05 -5.14168264511693e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-12.514930498512513 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.18712461 -1.18712409 -2.37424876 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.643950659 1.643950659 -1.372018049 1.643950659 -1.643950659 -1.372018049 -5.110567242 -5.110567242 1.372018049" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9139.373912488398 REF_stress="0.0001083425985935353 0.0001083425985935353 8.814313105914735e-05 0.0 0.0 6.427103306396161e-05" REF_cohesion_energy=-25.412682396297896 pbc="T T T" -Os -1.61550125 -1.61550125 -1.37201887 -0.00412713 -0.00412713 0.00000000 -Os -0.08802080 -0.08802080 -0.00000082 0.00412713 0.00412713 0.00000000 -Au -3.40704465 -3.40704465 -0.00000082 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.849246148 0.0 -0.0 0.0 2.849246148 -0.0 -1.424623074 -1.424623074 5.046413938" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.323028738447 REF_stress="-0.00015516863696870734 -0.00015516863696870734 -9.089760390474572e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-12.58389221620655 pbc="T T T" -B 1.42462307 1.42462307 1.68213817 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.28319293 0.00000000 0.00000000 0.00026945 -Au 0.00000000 0.00000000 3.08108340 -0.00000000 -0.00000000 -0.00026945 -3 -Lattice="2.844032348 0.0 0.0 0.0 2.844032348 0.0 -1.422016174 -1.422016174 6.079709535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.00011660601713033036 -0.00011660601713033036 -7.528892444635504e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.578773373358672 pbc="T T T" -P 1.42201617 1.42201617 2.02657003 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.07374765 0.00000000 0.00000000 -0.00134674 -Au 0.00000000 0.00000000 3.97939241 -0.00000000 -0.00000000 0.00134674 -3 -Lattice="2.878520733 0.0 0.0 0.0 2.878520733 0.0 -1.439260367 -1.439260367 4.948191542" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7717.868416265615 REF_stress="-6.059840260316382e-05 -6.059840260316382e-05 0.00023045756141506238 -0.0 -0.0 0.0" REF_cohesion_energy=-12.664144677685726 pbc="T T T" -Au 0.00000000 0.00000000 0.22815833 0.00000000 0.00000000 -0.00438579 -Au 0.00000000 0.00000000 3.07063545 -0.00000000 -0.00000000 0.00438579 -C 1.43926037 1.43926037 1.64939689 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.695001672 1.695001672 -2.397087386 1.695002196 -1.695002196 -2.397086644 -2.461618684 -2.461618684 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5702.952599219128 REF_stress="0.0002166851971870706 0.0002166851971870706 0.00012762390851272379 -0.0 0.0 8.079787013755175e-05" REF_cohesion_energy=-6.949878203227854 pbc="T T T" -In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.23080908 -1.23080960 -2.39708701 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.344580111 1.344580111 -1.900187901 1.344580527 -1.344580527 -1.900187312 -2.897353497 -2.897353497 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.571425198252 REF_stress="-0.00025616597464064704 -0.00025616597464064704 -0.0002644293931774421 0.0 -0.0 1.652683707359013e-05" REF_cohesion_energy=-12.643996201552 pbc="T T T" -V -1.34458011 1.34458011 -1.90018736 0.00000000 0.00000000 0.00000000 -Au -1.44867654 -1.44867696 -1.90018707 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.568814082 -1.568814082 1.568814082 3.133711513 3.133711513 -0.0 -3.133711513 -0.0 3.133711513" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.790396998873 REF_stress="9.640654959594242e-05 9.640654959594242e-05 9.640654959594242e-05 0.00031217358916781356 -0.00031217358916781356 0.00031217358916781356" REF_cohesion_energy=-12.735537601372926 pbc="T T T" -Pd -0.01726455 0.01726455 3.11644697 0.01042325 -0.01042325 0.01042325 -Pd 1.58607863 1.54763288 1.58607863 -0.01042325 0.01042325 -0.01042325 -Au -3.13371151 0.00000000 3.13371151 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.411126494 1.411126494 -1.99563322 1.411126931 -1.411126931 -1.995632603 -2.5770752 -2.5770752 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.5560175258693 REF_stress="-0.00011109707143913366 -0.00011109707143913366 -0.0001615957402751035 0.0 -0.0 4.958051122077039e-05" REF_cohesion_energy=-6.846751733659403 pbc="T T T" -Li -3.98820103 -1.16594805 -1.99563266 0.00000000 0.00000000 0.00000000 -Au -1.28853672 -1.28853716 -1.99563235 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.420996263 -0.0 -0.0 -0.0 3.420996263 -0.0 -1.710498132 -1.710498132 4.161006423" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.015265518718 REF_stress="9.365207675034407e-05 9.365207675034407e-05 0.0001918949415766854 -0.0 -0.0 0.0" REF_cohesion_energy=-5.729703713413073 pbc="T T T" -Au 0.00000000 0.00000000 -0.04193952 -0.00000000 -0.00000000 -0.00019206 -Au 0.00000000 0.00000000 2.81594488 0.00000000 0.00000000 0.00019206 -He 1.71049813 1.71049813 1.38700268 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.748267038 1.748267038 -2.471375556 1.748266498 -1.748266498 -2.471376321 -2.846904451 -2.846904992 2.471375939" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.135817347267 REF_stress="-0.0003140099043982125 -0.0003140099043982125 3.856261983837697e-05 -0.0 0.0 0.00020291283295907883" REF_cohesion_energy=-13.245332161117403 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -1.89439078 -1.89439078 0.00000000 0.00111869 0.00111869 -0.00000000 -Au -0.95251421 -0.95251367 -2.47137594 -0.00111869 -0.00111869 0.00000000 -2 -Lattice="-2.077835352 2.077835352 -1.689452609 2.077835352 -2.077835352 -1.689452609 -4.621539625 -4.621539625 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.465361881558 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -7.345260921595614e-06 -0.0 0.0 3.2135516531980806e-05" REF_cohesion_energy=-1.4745256946580412 pbc="T T T" -Au -2.31077013 -2.31077013 -1.68945160 0.00000000 0.00000000 0.00000000 -Xe -0.00000032 -0.00000032 0.00000100 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.717160746 -0.0 0.0 -0.0 3.717160746 0.0 -1.858580373 -1.858580373 4.59662956" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.203299966097 REF_stress="7.804339729195339e-05 7.804339729195339e-05 3.9480777453576426e-05 0.0 -0.0 0.0" REF_cohesion_energy=-14.751579399495313 pbc="T T T" -Pr 1.85858037 1.85858037 1.53221011 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.02363124 -0.00000000 -0.00000000 0.00067363 -Au 0.00000000 0.00000000 3.08805145 0.00000000 0.00000000 -0.00067363 -3 -Lattice="3.407358018 -0.0 -0.0 -0.0 3.407358018 -0.0 -1.703679009 -1.703679009 6.521719587" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488026224193 REF_stress="-1.1936048997592873e-05 -1.1936048997592873e-05 -1.0099733767193969e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.858633588093653 pbc="T T T" -Pb 0.00000000 0.00000000 0.30071838 -0.00000000 -0.00000000 -0.00019952 -Pb 0.00000000 0.00000000 4.04709418 0.00000000 0.00000000 0.00019952 -Au 1.70367901 1.70367901 2.17390628 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.772141471 0.0 0.0 -0.0 3.772141471 0.0 -1.886070735 -1.886070735 5.932722977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698345917842 REF_stress="2.4790255610385195e-05 2.4790255610385195e-05 -1.1936048997592873e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.939218492621876 pbc="T T T" -Rb 1.88607074 1.88607074 1.97757420 -0.00000000 -0.00000000 0.00000000 -Au 1.88607074 1.88607074 5.12471432 -0.00000000 -0.00000000 0.00015118 -Au 0.00000000 0.00000000 4.76315705 0.00000000 0.00000000 -0.00015118 -3 -Lattice="-1.517908291 1.517908291 -1.634319494 1.517908291 -1.517908291 -1.634319494 -4.776884523 -4.776884523 1.634319494" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.406448107323 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 0.00017444994688789583 0.0 0.0 0.0001726136316574969" REF_cohesion_energy=-26.26955335742332 pbc="T T T" -Mo -1.55025734 -1.55025734 -1.63432058 -0.00561349 -0.00561349 0.00000000 -Mo -0.04203930 -0.04203930 -0.00000109 0.00561349 0.00561349 -0.00000000 -Au -3.18459058 -3.18459058 -0.00000109 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.914595546 -1.914595546 1.914595546 3.293500406 3.293500406 -0.0 -3.293500406 -0.0 3.293500406" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.021477071323 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-14.96137169672329 pbc="T T T" -Y 1.73603220 1.55746820 1.73603220 0.00000000 0.00000000 0.00000000 -Au 1.59549645 -1.59549645 1.59549645 0.00000000 -0.00000000 0.00000000 -Au 0.49766310 -0.49766310 3.79116351 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.813131844 1.813131844 -2.558842847 1.813131285 -1.813131285 -2.55884364 -3.014368997 -3.014369557 2.558843244" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267675220814 REF_stress="-6.518919067916107e-05 -6.518919067916107e-05 0.00019464941442228376 -0.0 0.0 0.00013405101181911995" REF_cohesion_energy=-11.148183552813862 pbc="T T T" -In -1.20123734 -4.82750047 -0.00000040 0.00000000 0.00000000 0.00000000 -Au -2.00599538 -2.00599538 0.00000000 -0.00306861 -0.00306861 0.00000000 -Au -1.00837344 -1.00837288 -2.55884324 0.00306861 0.00306861 -0.00000000 -3 -Lattice="3.072822869 -0.0 0.0 -0.0 3.072822869 0.0 -1.536411434 -1.536411434 5.750572588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.061035540156 REF_stress="-0.00016435021312070184 -0.00016435021312070184 -0.0001579231098143057 0.0 0.0 -0.0" REF_cohesion_energy=-9.007556564535662 pbc="T T T" -Au 1.53641143 1.53641143 5.68504080 -0.00000000 -0.00000000 0.00215561 -Au 0.00000000 0.00000000 3.89924684 0.00000000 0.00000000 -0.00215561 -Cl 1.53641143 1.53641143 1.91685753 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="3.495597348 -0.0 -0.0 -0.0 3.495597348 -0.0 -1.747798674 -1.747798674 4.026468205" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.135810000193 REF_stress="-0.00024239361041265527 -0.00024239361041265527 -0.00011752417474552982 0.0 -0.0 0.0" REF_cohesion_energy=-13.24532481404276 pbc="T T T" -Si 1.74779867 1.74779867 1.34215618 -0.00000000 -0.00000000 -0.00000000 -Au 1.74779867 1.74779867 4.02156881 -0.00000000 -0.00000000 -0.00202654 -Au 0.00000000 0.00000000 2.68921177 0.00000000 0.00000000 0.00202654 -3 -Lattice="3.669240652 -0.0 -0.0 0.0 3.669240652 -0.0 -1.834620326 -1.834620326 4.52834092" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.178781648865 REF_stress="3.856261983837697e-05 3.856261983837697e-05 0.00019924020249828103 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.78251368866404 pbc="T T T" -Dy 1.83462033 1.83462033 1.50944660 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.01350841 -0.00000000 -0.00000000 -0.00638713 -Au 0.00000000 0.00000000 3.03240160 0.00000000 0.00000000 0.00638713 -2 -Lattice="3.882824229 0.0 0.0 0.0 3.882824229 0.0 0.0 0.0 3.882824229" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.049373837218 REF_stress="-0.0003094191163222152 -0.0003094191163222152 -0.0003094191163222152 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.058537650317703 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Xe 1.94141211 1.94141211 1.94141211 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.801693395 -1.801693395 1.801693395 3.354877146 3.354877146 -0.0 -3.354877146 0.0 3.354877146" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.38251841092 REF_stress="8.447050059834955e-05 8.447050059834955e-05 8.447050059834955e-05 0.0001652683707359013 -0.0001652683707359013 0.0001652683707359013" REF_cohesion_energy=-14.734879256418935 pbc="T T T" -Nd 1.71885705 1.63602009 1.71885705 0.00000000 0.00000000 0.00000000 -Au 1.50141169 -1.50141169 1.50141169 0.00000360 -0.00000360 0.00000360 -Au 0.38311867 -0.38311867 3.73799581 -0.00000360 0.00000360 -0.00000360 -3 -Lattice="3.246545395 -3.246545395 3.246545395 2.535568553 2.535568553 0.0 -2.535568553 0.0 2.535568553" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19975.291275709274 REF_stress="1.1017891382393419e-05 1.1017891382393419e-05 1.1017891382393419e-05 -3.029920130158191e-05 3.029920130158191e-05 -3.029920130158191e-05" REF_cohesion_energy=-13.9519623939741 pbc="T T T" -Sm 1.14728457 -1.14728457 3.68285312 0.00213941 -0.00213941 0.00213941 -Sm 2.09926083 0.43630772 2.09926083 -0.00213941 0.00213941 -0.00213941 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.987883047 1.987883047 -2.810893467 1.987882432 -1.987882432 -2.810894337 -5.453846209 -5.453846824 2.810893902" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.990833221207 REF_stress="-8.263418536795066e-06 -8.263418536795066e-06 9.457023436554353e-05 -0.0 0.0 -9.640654959594242e-05" REF_cohesion_energy=-6.33773555850712 pbc="T T T" -K -2.32306024 -2.32305962 -2.81089311 -0.01684741 -0.01684741 0.00000000 -K -4.94873840 -4.94873779 -2.81089311 0.01684741 0.01684741 -0.00000000 -Au -3.63589901 -3.63589901 0.00000080 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.046868868 -0.0 0.0 -0.0 3.046868868 -0.0 0.0 -0.0 3.046868868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.06769750552 REF_stress="-0.00014047811512551611 -0.00014047811512551611 -0.00014047811512551611 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.444896793220323 pbc="T T T" -Cu 1.52343443 1.52343443 1.52343443 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.579087007 -0.0 0.0 -0.0 3.579087007 0.0 0.0 0.0 3.579087007" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.173533389867 REF_stress="-0.0002203578276478684 -0.0002203578276478684 -0.0002203578276478684 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.8004517457684415 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.78954350 1.78954350 1.78954350 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.741914096 0.0 0.0 -0.0 2.741914096 -0.0 -1.370957048 -1.370957048 5.009192954" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.577776475051 REF_stress="0.0003195188500894092 0.0003195188500894092 0.00027636544217503496 0.0 0.0 0.0" REF_cohesion_energy=-15.828494977349692 pbc="T T T" -Ni 0.00000000 0.00000000 3.20104100 0.00000000 -0.00000000 -0.00071965 -Ni 1.37095705 1.37095705 1.80815195 -0.00000000 0.00000000 0.00071965 -Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.158855598 -0.0 0.0 0.0 3.158855598 -0.0 0.0 -0.0 3.158855598" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.048577920539 REF_stress="1.8363152303989035e-05 1.8363152303989035e-05 1.8363152303989035e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.462762895738706 pbc="T T T" -Pd 1.57942780 1.57942780 1.57942780 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.629064668 -1.629064668 1.629064668 3.623479867 3.623479867 -0.0 -3.623479867 -0.0 3.623479867" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.504700815396 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -1.3772364227991774e-05 -2.4790255610385195e-05 2.4790255610385195e-05 -2.4790255610385195e-05" REF_cohesion_energy=-9.00299600589642 pbc="T T T" -K 1.75084875 1.87263226 1.75084875 0.00000000 0.00000000 0.00000000 -Au 1.35755446 -1.35755332 1.35755446 0.00000000 -0.00000000 0.00000000 -Au 0.14972784 -0.14972670 3.77320770 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.683689899 -2.683689899 2.683689899 2.296153121 2.296153121 0.0 -2.296153121 -0.0 2.296153121" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7561.011991725686 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 2.4790255610385195e-05 -2.4790255610385195e-05 2.4790255610385195e-05" REF_cohesion_energy=-13.272855203445943 pbc="T T T" -B 1.65994798 0.63620514 1.65994798 0.00000000 0.00000000 0.00000000 -Au 0.16265063 -0.16265063 0.16265063 -0.00022523 0.00022523 -0.00022523 -Au 0.86109222 -0.86109222 3.15724534 0.00022523 -0.00022523 0.00022523 -2 -Lattice="3.054120877 0.0 0.0 0.0 3.054120877 0.0 0.0 0.0 3.054120877" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.5386844185746 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -1.8363152303989035e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.829418626364713 pbc="T T T" -Li 1.52706044 1.52706044 1.52706044 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.582466761 -1.582466761 1.582466761 3.073680043 3.073680043 0.0 -3.073680043 0.0 3.073680043" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.47312269877 REF_stress="0.00012486943566712542 0.00012486943566712542 0.00012486943566712542 -6.702550590955998e-05 6.702550590955998e-05 -6.702550590955998e-05" REF_cohesion_energy=-7.41962741027055 pbc="T T T" -Zn 0.00545965 -0.00545965 3.07913970 0.00514503 -0.00514503 0.00514503 -Zn 1.57700711 1.49667294 1.57700711 -0.00514503 0.00514503 -0.00514503 -Au 4.65614680 1.49121328 1.58246676 -0.00000000 0.00000000 0.00000000 -3 -Lattice="1.632700307 -1.632700307 1.632700307 2.390975767 2.390975767 -0.0 -2.390975767 0.0 2.390975767" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3767.7196203985973 REF_stress="3.580814699277862e-05 3.580814699277862e-05 3.580814699277862e-05 4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-9.029063119307011 pbc="T T T" -H -0.79699212 0.79699212 1.59398423 0.00000000 -0.00000000 0.00000000 -H 0.79699173 1.59398404 0.79699231 -0.00000000 0.00000000 -0.00000000 -Au -0.00000019 0.00000019 0.00000039 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.654540394 -0.0 0.0 -0.0 3.654540394 0.0 -1.827270197 -1.827270197 6.145488362" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13884.42609514231 REF_stress="0.00012946022374312269 0.00012946022374312269 0.00026902018125343936 0.0 0.0 -0.0" REF_cohesion_energy=-6.064851261409785 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -I 0.00000000 0.00000000 4.38512653 0.00000000 0.00000000 -0.00363194 -I 1.82727020 1.82727020 1.76036183 -0.00000000 -0.00000000 0.00363194 -3 -Lattice="3.65662209 0.0 0.0 0.0 3.65662209 0.0 -1.828311045 -1.828311045 4.511445648" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.17600673262 REF_stress="-0.00030850095870701576 -0.00030850095870701576 -2.570841322558465e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-12.50851339341898 pbc="T T T" -Er 1.82831104 1.82831104 1.50381534 -0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.01000497 0.00000000 0.00000000 -0.00449403 -Au 0.00000000 0.00000000 3.01763565 -0.00000000 -0.00000000 0.00449403 -3 -Lattice="-1.709758278 1.709758278 -2.415634945 1.709757749 -1.709757749 -2.415635693 -3.116920704 -3.116921232 2.415635319" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614341804589 REF_stress="0.00025249334417984924 0.00025249334417984924 9.273391913514463e-05 0.0 -0.0 -0.00013955995751031665" REF_cohesion_energy=-10.932372386108 pbc="T T T" -Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.10964065 -2.10964065 0.00000000 0.00380780 0.00380780 -0.00000000 -Au -1.00728058 -1.00728005 -2.41563532 -0.00380780 -0.00380780 -0.00000000 -3 -Lattice="2.835846341 -0.0 0.0 -0.0 2.835846341 0.0 -1.41792317 -1.41792317 6.536930528" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740547742797 REF_stress="-0.00021852151241746952 -0.00021852151241746952 -0.00026351123556224264 0.0 0.0 -0.0" REF_cohesion_energy=-12.311856178836933 pbc="T T T" -As 1.41792317 1.41792317 2.17897628 0.00000000 0.00000000 0.00000000 -Au 1.41792317 1.41792317 6.52513133 0.00000000 0.00000000 -0.00165142 -Au 0.00000000 0.00000000 4.36975176 -0.00000000 -0.00000000 0.00165142 -3 -Lattice="2.932362517 0.0 0.0 0.0 2.932362517 0.0 -1.466181259 -1.466181259 4.526950053" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5054.678887473854 REF_stress="2.9381043686382456e-05 2.9381043686382456e-05 0.00012486943566712542 -0.0 -0.0 0.0" REF_cohesion_energy=-8.591030558694001 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -F 0.00000000 0.00000000 3.28817882 -0.00000000 -0.00000000 0.00043657 -F 1.46618126 1.46618126 1.23877123 0.00000000 0.00000000 -0.00043657 -3 -Lattice="3.266204011 -0.0 0.0 -0.0 3.266204011 0.0 -1.633102005 -1.633102005 6.427046586" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758100235016 REF_stress="4.0398935068775876e-05 4.0398935068775876e-05 2.2953940379986292e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-12.332363338916366 pbc="T T T" -Sn 0.00000000 0.00000000 4.55176542 0.00000000 0.00000000 -0.05505606 -Sn 1.63310201 1.63310201 1.87528116 -0.00000000 -0.00000000 0.05505606 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -2 -Lattice="3.525633558 -0.0 -0.0 0.0 3.525633558 -0.0 -0.0 -0.0 3.525633558" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.650811600153 REF_stress="5.6007614527166554e-05 5.6007614527166554e-05 5.6007614527166554e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.216944124054862 pbc="T T T" -Ho 1.76281678 1.76281678 1.76281678 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.14377228 -3.14377228 3.14377228 2.928177964 2.928177848 -1.16e-07 -2.928177964 -1.16e-07 2.928177848" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.783259910554 REF_stress="-0.00022311230049346675 -0.00022311230049346675 -0.00022311230049346675 -3.856261983837697e-05 3.856261983837697e-05 -3.856261983837697e-05" REF_cohesion_energy=-8.803872167453846 pbc="T T T" -Tl 0.12356813 2.80460861 3.05174537 -0.01453959 0.01453959 -0.01453959 -Tl 0.99622149 -0.99622260 3.92439885 0.01453959 -0.01453959 0.01453959 -Au 2.02398379 0.90419306 2.02398318 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.254605172 2.254605172 -1.603622742 2.254605172 -2.254605172 -1.603622742 -3.389146764 -3.389146764 1.603622742" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.3490212530505 REF_stress="3.488998937757916e-05 3.488998937757916e-05 -2.0199467534387938e-05 -0.0 -0.0 1.9281309919188485e-05" REF_cohesion_energy=-12.55322575567061 pbc="T T T" -Au -2.41299147 -2.41299147 0.00000000 -0.00518360 -0.00518360 0.00000000 -Au -0.97615529 -0.97615529 -1.60362274 0.00518360 0.00518360 -0.00000000 -N 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.384441816 1.384441816 -1.953934302 1.384441389 -1.384441389 -1.953934908 -4.292639561 -4.292639988 1.953934605" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.6348267414905 REF_stress="4.958051122077039e-05 4.958051122077039e-05 0.00017169547404229747 -0.0 0.0 4.590788075997259e-06" REF_cohesion_energy=-10.808790297180167 pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -2.94983708 -2.94983708 0.00000000 -0.00040083 -0.00040083 0.00000000 -Au -1.34280291 -1.34280248 -1.95393460 0.00040083 0.00040083 -0.00000000 -2 -Lattice="-1.652750245 1.652750245 -1.350517115 1.652750245 -1.652750245 -1.350517115 -5.315278291 -5.315278291 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4563.462235788256 REF_stress="-0.0003277822686262043 -0.0003277822686262043 -0.00017353178927269637 0.0 -0.0 0.00022678493095426458" REF_cohesion_energy=-3.436846074656387 pbc="T T T" -Au -2.65763949 -2.65763949 -1.35051685 0.00000000 0.00000000 0.00000000 -Ne -0.00000035 -0.00000035 0.00000027 0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.663145846 0.0 0.0 0.0 3.663145846 0.0 -1.831572923 -1.831572923 4.776082002" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.207801944394 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -0.0001689410011966991 -0.0 0.0 0.0" REF_cohesion_energy=-8.57986916790469 pbc="T T T" -Au 1.83157292 1.83157292 4.36130523 0.00000000 0.00000000 -0.00138737 -Au 0.00000000 0.00000000 3.59883226 -0.00000000 -0.00000000 0.00138737 -Br 1.83157292 1.83157292 1.59202775 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="1.749107769 -1.749107769 1.749107769 3.25713197 3.25713197 0.0 -3.25713197 -0.0 3.25713197" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9440.968946879997 REF_stress="0.00026626570840784103 0.00026626570840784103 0.00026626570840784103 8.630681582874845e-05 -8.630681582874845e-05 8.630681582874845e-05" REF_cohesion_energy=-10.849455211997338 pbc="T T T" -In 1.66874688 1.58838509 1.66874688 0.00000000 0.00000000 0.00000000 -Au 1.75894569 -1.75894569 1.75894569 0.00288606 -0.00288606 0.00288606 -Au 0.07052388 -0.07052388 3.32765585 -0.00288606 0.00288606 -0.00288606 -3 -Lattice="-3.212010464 3.212010464 -1.499170736 3.212010464 -3.212010464 -1.499170736 -3.69689544 -3.69689544 1.499170736" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4853.456285795233 REF_stress="0.00013221469658872105 0.00013221469658872105 -0.00023229387664546128 -0.0 0.0 -0.000313091746783013" REF_cohesion_energy=-13.420723670193183 pbc="T T T" -Au -2.46459696 -2.46459696 0.00000000 0.00000000 0.00000000 0.00000000 -O -1.59125882 -1.59125882 -1.49917074 0.00154575 0.00154575 0.00000000 -O -3.33793510 -3.33793510 -1.49917074 -0.00154575 -0.00154575 0.00000000 -3 -Lattice="1.595510298 -1.595510298 1.595510298 3.436094401 3.436094401 0.0 -3.436094401 0.0 3.436094401" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.92616928324 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 0.00019648572965268266 -0.00019648572965268266 0.00019648572965268266" REF_cohesion_energy=-15.981202930539439 pbc="T T T" -Nd -0.34770357 0.34770357 3.08839200 0.00068880 -0.00068880 0.00068880 -Nd 1.94321309 1.49288131 1.94321425 -0.00068880 0.00068880 -0.00068880 -Au -0.00000039 0.00000039 0.00000078 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.884073346 0.0 0.0 -0.0 3.884073346 -0.0 -1.942036673 -1.942036673 4.427205108" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.79404516738 REF_stress="-0.000170777316427098 -0.000170777316427098 -0.00015516863696870734 0.0 0.0 0.0" REF_cohesion_energy=-11.845642772077554 pbc="T T T" -Tb 0.00000000 0.00000000 3.14482845 -0.00000000 0.00000000 0.00982650 -Tb 1.94203667 1.94203667 1.28237665 0.00000000 -0.00000000 -0.00982650 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.79373014 -6.45e-07 -2.58e-06 -6.45e-07 3.79373014 -2.58e-06 -1.896862717 -1.896862717 4.79826881" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.968317085087 REF_stress="0.0009631473383442247 0.0009631473383442247 -0.0018693689045460838 -0.0 -0.0 0.0" REF_cohesion_energy=-6.980776992187202 pbc="T T T" -Na 0.00000141 0.00000141 3.33238367 -0.00000000 -0.00000000 -0.13719792 -Na 1.89686537 1.89686537 1.46587998 0.00000000 0.00000000 0.13719792 -Au 3.79372949 3.79372949 -0.00000516 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.937897881 -1.937897881 1.937897881 2.611080853 2.611080853 -0.0 -2.611080853 -0.0 2.611080853" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5055.611942560871 REF_stress="0.00013313285420392051 0.00013313285420392051 0.00013313285420392051 0.00020658546341987663 -0.00020658546341987663 0.00020658546341987663" REF_cohesion_energy=-9.524085645711239 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -F 0.64859770 -0.64859770 3.25967855 -0.00724820 0.00724820 -0.00724820 -F 1.28930018 1.32178067 1.28930018 0.00724820 -0.00724820 0.00724820 -3 -Lattice="3.676183135 -0.0 -0.0 -0.0 3.676183135 0.0 -1.838091568 -1.838091568 4.532814037" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.10704964651 REF_stress="3.9480777453576426e-05 3.9480777453576426e-05 0.00012119680520632764 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.957692470710754 pbc="T T T" -Tb 1.83809157 1.83809157 1.51093764 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.01169315 -0.00000000 0.00000000 -0.02389352 -Au 0.00000000 0.00000000 3.03356843 0.00000000 -0.00000000 0.02389352 -3 -Lattice="2.933620642 -2.933620642 2.933620642 2.941602227 2.941602227 -0.0 -2.941602227 0.0 2.941602227" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4457.614101879078 REF_stress="-0.00023504834949105964 -0.00023504834949105964 -0.00023504834949105964 -8.35523429831501e-05 8.35523429831501e-05 -8.35523429831501e-05" REF_cohesion_energy=-11.012806468777853 pbc="T T T" -Te 1.10272351 -1.10272351 4.04432574 -0.01503375 0.01503375 -0.01503375 -Te 1.83089713 1.11070509 1.83089713 0.01503375 -0.01503375 0.01503375 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.278905609 2.278905609 -2.005706514 2.278905609 -2.278905609 -2.005706514 -4.389052722 -4.389052722 2.005706514" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4456.840650538189 REF_stress="0.0002901378064030267 0.0002901378064030267 7.620708206155449e-05 0.0 0.0 0.0001726136316574969" REF_cohesion_energy=-10.239355127889212 pbc="T T T" -Te -1.64866697 -1.64866697 -2.00570490 -0.06679315 -0.06679315 0.00000000 -Te -4.20340637 -4.20340637 -2.00570490 0.06679315 0.06679315 -0.00000000 -Au -2.92603667 -2.92603667 0.00000161 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.400576054 2.400576054 -1.872152845 2.400576054 -2.400576054 -1.872152845 -4.249622891 -4.249622891 1.872152845" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.775168533482 REF_stress="4.866235360557094e-05 4.866235360557094e-05 7.620708206155449e-05 0.0 0.0 7.896155490715285e-05" REF_cohesion_energy=-8.419390614881195 pbc="T T T" -Au -2.77183512 -2.77183512 0.00000000 0.00010259 0.00010259 -0.00000000 -Au -1.47778777 -1.47778777 -1.87215284 -0.00010259 -0.00010259 0.00000000 -I 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.508088044 1.508088044 -1.82218026 1.508088044 -1.508088044 -1.82218026 -4.69401477 -4.69401477 1.82218026" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7595.755862026279 REF_stress="-0.00010558812574793694 -0.00010558812574793694 -0.0001882223111158876 0.0 -0.0 -3.580814699277862e-05" REF_cohesion_energy=-24.82119833197885 pbc="T T T" -Ta -1.56723829 -1.56723829 -1.82217970 0.00387182 0.00387182 -0.00000000 -Ta 0.00256764 0.00256764 0.00000056 -0.00387182 -0.00387182 0.00000000 -Au -3.12934271 -3.12934271 0.00000056 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.21116655 0.0 -0.0 0.0 3.21116655 -0.0 -1.605583275 -1.605583275 5.771196059" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.832969772945 REF_stress="-5.6925772142366004e-05 -5.6925772142366004e-05 -0.00023872097995185744 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.656410663645147 pbc="T T T" -Hf 0.00000000 0.00000000 3.90266057 -0.00000000 -0.00000000 -0.00161182 -Hf 1.60558327 1.60558327 1.86853549 0.00000000 0.00000000 0.00161182 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.632083984 1.632083984 -2.308322473 1.632083479 -1.632083479 -2.308323188 -4.075545517 -4.075546022 2.308322831" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.842202591569 REF_stress="0.00017353178927269637 0.00017353178927269637 -1.8363152303989035e-05 0.0 -0.0 8.079787013755175e-05" REF_cohesion_energy=-20.52801388226817 pbc="T T T" -Zr -1.41506142 -1.41506092 -2.30832218 0.00555024 0.00555024 -0.00000000 -Zr -4.01899946 -4.01899896 -2.30832218 -0.00555024 -0.00555024 0.00000000 -Au -2.71703019 -2.71703019 0.00000065 0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.237372593 -0.0 0.0 -0.0 3.237372593 0.0 -1.618686296 -1.618686296 4.279318234" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.277371825062 REF_stress="2.3872097995185745e-05 2.3872097995185745e-05 -0.00015884126742950514 -0.0 -0.0 0.0" REF_cohesion_energy=-8.975610892742225 pbc="T T T" -Li 0.00000000 0.00000000 2.93799037 0.00000000 0.00000000 -0.00923617 -Li 1.61868630 1.61868630 1.34132786 -0.00000000 -0.00000000 0.00923617 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.382685691 -0.0 0.0 0.0 3.382685691 0.0 -1.691342845 -1.691342845 4.41402973" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.696229220332 REF_stress="0.00021209440911107333 0.00021209440911107333 -0.00025616597464064704 -0.0 -0.0 0.0" REF_cohesion_energy=-10.461742277631856 pbc="T T T" -Ag 0.00000000 0.00000000 2.94273154 0.00000000 0.00000000 -0.00630229 -Ag 1.69134285 1.69134285 1.47129819 -0.00000000 -0.00000000 0.00630229 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.521136801 1.521136801 -2.118313857 1.521136338 -1.521136338 -2.118314523 -4.615188607 -4.61518907 2.11831419" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.103324893573 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 1.0099733767193969e-05 0.0 -0.0 -2.754472845598355e-05" REF_cohesion_energy=-4.839795708672682 pbc="T T T" -Hg -3.13820470 -3.13820470 0.00000000 0.00137503 0.00137503 0.00000000 -Hg -1.47698437 -1.47698391 -2.11831419 -0.00137503 -0.00137503 -0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.462952455 1.462952455 -2.068926579 1.462952002 -1.462952002 -2.06892722 -2.068926854 -2.068926854 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.703309546045 REF_stress="-0.00024239361041265527 -0.00024239361041265527 -0.00024239361041265527 -0.0 0.0 -0.0" REF_cohesion_energy=-8.247567092364989 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -1.03446365 -1.03446320 -2.06892690 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.735120652 1.735120652 -2.435925055 1.735120119 -1.735120119 -2.435925814 -2.972486965 -2.972487498 2.435925435" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.208421920204 REF_stress="0.00011109707143913366 0.00011109707143913366 -5.6925772142366004e-05 0.0 -0.0 0.00012119680520632764" REF_cohesion_energy=-11.477776437604916 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au -1.99673459 -1.99673459 0.00000000 -0.00228160 -0.00228160 0.00000000 -Au -0.97575291 -0.97575237 -2.43592543 0.00228160 0.00228160 -0.00000000 -3 -Lattice="2.176433186 -2.176433186 2.176433186 2.340230798 2.340230798 -0.0 -2.340230798 -0.0 2.340230798" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4853.640490809286 REF_stress="0.00010191549528713913 0.00010191549528713913 0.00010191549528713913 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-13.60492868424626 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 0.90196023 -0.90196023 3.24219103 0.00075153 -0.00075153 0.00075153 -O 1.27447295 1.06575784 1.27447295 -0.00075153 0.00075153 -0.00075153 -3 -Lattice="3.403504808 0.0 -0.0 0.0 3.403504808 0.0 -1.701752404 -1.701752404 5.095186858" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717510759077 REF_stress="0.00015333232173830844 0.00015333232173830844 -0.00024973887133425085 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.772544406376255 pbc="T T T" -Nd 0.00000000 0.00000000 3.11559388 -0.00000000 0.00000000 -0.00253999 -Nd 1.70175240 1.70175240 1.97959298 0.00000000 -0.00000000 0.00253999 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.407208484 -0.0 0.0 0.0 3.407208484 -0.0 -1.703604242 -1.703604242 4.37310745" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9404.80536711683 REF_stress="-0.00020658546341987663 -0.00020658546341987663 -6.610734829436053e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.16287929153077 pbc="T T T" -Ta 1.70360424 1.70360424 1.45770181 -0.00000000 0.00000000 0.00000000 -Au 1.70360424 1.70360424 4.35386499 -0.00000000 0.00000000 0.00657585 -Au 0.00000000 0.00000000 2.93464608 0.00000000 -0.00000000 -0.00657585 -3 -Lattice="2.788604232 0.0 -0.0 -0.0 2.788604232 -0.0 -1.394302116 -1.394302116 4.377302707" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4851.115490036779 REF_stress="-8.906128867434682e-05 -8.906128867434682e-05 -7.712523967675394e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.079927911739105 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -O 0.00000000 0.00000000 3.19304392 -0.00000000 -0.00000000 -0.00136886 -O 1.39430212 1.39430212 1.18425879 0.00000000 0.00000000 0.00136886 -2 -Lattice="3.353636842 0.0 0.0 0.0 3.353636842 0.0 0.0 0.0 3.353636842" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675503214983 REF_stress="0.00031860069247420975 0.00031860069247420975 0.00031860069247420975 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.364265153582892 pbc="T T T" -Sc 1.67681842 1.67681842 1.67681842 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.527132911 -1.527132911 1.527132911 3.242435418 3.242435418 -0.0 -3.242435418 0.0 3.242435418" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.674040031243 REF_stress="1.652683707359013e-05 1.652683707359013e-05 1.652683707359013e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-26.7433085071425 pbc="T T T" -W -0.09003813 0.09003813 3.15239781 0.00358155 -0.00358155 0.00358155 -W 1.61717069 1.62526473 1.61717122 -0.00358155 0.00358155 -0.00358155 -Au -0.00000018 0.00000018 0.00000035 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.146533778 2.146533778 -1.572535744 2.146533778 -2.146533778 -1.572535744 -3.582206726 -3.582206726 1.572535744" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.9210375390585 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 2.2035782764786838e-05 0.0 -0.0 5.417129929676765e-05" REF_cohesion_energy=-13.181901016818301 pbc="T T T" -B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.58860719 -2.58860719 0.00000000 0.00017072 0.00017072 -0.00000000 -Au -0.99359954 -0.99359954 -1.57253574 -0.00017072 -0.00017072 0.00000000 -3 -Lattice="1.618032394 -1.618032394 1.618032394 3.40490336 3.40490336 -0.0 -3.40490336 -0.0 3.40490336" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.717232796909 REF_stress="-6.886182113995888e-05 -6.886182113995888e-05 -6.886182113995888e-05 0.0001772044197334942 -0.0001772044197334942 0.0001772044197334942" REF_cohesion_energy=-11.05254800917919 pbc="T T T" -Au 0.53934441 -0.53934441 0.53934441 -0.00000026 0.00000026 -0.00000026 -Au -0.59562338 0.59562338 2.80927998 0.00000026 -0.00000026 0.00000026 -Se 1.67431220 1.73059116 1.67431220 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.263282649 -0.0 -0.0 -0.0 3.263282649 0.0 -1.631641324 -1.631641324 5.766588172" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.842196469008 REF_stress="-0.00010007918005674023 -0.00010007918005674023 0.00028371070309663056 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.52800775970718 pbc="T T T" -Zr 0.00000000 0.00000000 3.92367369 0.00000000 -0.00000000 0.00292514 -Zr 1.63164132 1.63164132 1.84291449 -0.00000000 0.00000000 -0.00292514 -Au 0.00000000 3.26328265 0.00000000 0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.63927554 1.63927554 -2.318292865 1.639276047 -1.639276047 -2.318292148 -2.796024158 -2.796024158 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6249.4167235706545 REF_stress="-0.00012670575089752432 -0.00012670575089752432 -0.00035624515469738727 0.0 -0.0 0.00023045756141506238" REF_cohesion_energy=-8.061488660954637 pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.39801183 -1.39801233 -2.31829251 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.547287316 -1.547287316 1.547287316 3.086961577 3.086961577 0.0 -3.086961577 -0.0 3.086961577" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8866.405309978822 REF_stress="2.0199467534387938e-05 2.0199467534387938e-05 2.0199467534387938e-05 -7.345260921595614e-06 7.345260921595614e-06 -7.345260921595614e-06" REF_cohesion_energy=-21.670283632121937 pbc="T T T" -Ru -0.25534290 0.25534290 2.83161787 -0.00000000 0.00000000 -0.00000000 -Ru 1.80263147 1.28433011 1.80263066 0.00000000 -0.00000000 0.00000000 -Au 0.00000063 -0.00000063 -0.00000018 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.62295003 0.0 -0.0 -0.0 3.62295003 0.0 -1.811475015 -1.811475015 4.838950264" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8770.979789163368 REF_stress="-0.00014139627274071558 -0.00014139627274071558 0.0002056673058046772 0.0 0.0 -0.0" REF_cohesion_energy=-9.310863138767672 pbc="T T T" -Na 1.81147502 1.81147502 1.61298415 0.00000000 0.00000000 0.00000000 -Au 1.81147502 1.81147502 4.46337977 -0.00000000 0.00000000 -0.00208002 -Au 0.00000000 0.00000000 3.60153879 0.00000000 -0.00000000 0.00208002 -2 -Lattice="-2.394471068 2.394471068 -1.479932176 2.394471068 -2.394471068 -1.479932176 -2.092973861 -2.092973861 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4008.760393416505 REF_stress="4.0398935068775876e-05 4.0398935068775876e-05 7.528892444635504e-05 0.0 -0.0 -3.672630460797807e-06" REF_cohesion_energy=-9.081368571225084 pbc="T T T" -Au -1.04648731 -1.04648731 -1.47993331 0.00000000 0.00000000 0.00000000 -N -0.00000038 -0.00000038 -0.00000113 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.240933592 2.240933592 -1.844696481 2.240933592 -2.240933592 -1.844696481 -7.339686159 -7.339686159 1.844696481" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.99194158648 REF_stress="-0.00014047811512551611 -0.00014047811512551611 -3.397183176237971e-05 -0.0 -0.0 -1.1936048997592873e-05" REF_cohesion_energy=-1.1270398647811817 pbc="T T T" -Au -4.89312353 -4.89312353 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Xe -2.64750051 -2.64750051 -1.84469648 0.00236824 0.00236824 0.00000000 -Xe -7.13874656 -7.13874656 -1.84469648 -0.00236824 -0.00236824 -0.00000000 -3 -Lattice="3.457119416 -0.0 0.0 -0.0 3.457119416 0.0 -1.728559708 -1.728559708 6.151337934" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.88745651714 REF_stress="0.00021852151241746952 0.00021852151241746952 -9.365207675034407e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.908068774039748 pbc="T T T" -Tl 0.00000000 0.00000000 0.23796488 -0.00000000 -0.00000000 0.01511114 -Tl 0.00000000 0.00000000 3.86292775 0.00000000 0.00000000 -0.01511114 -Au 1.72855971 1.72855971 2.05044631 0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.622287543 -1.622287543 1.622287543 3.505826524 3.505826524 -0.0 -3.505826524 -0.0 3.505826524" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.47936283905 REF_stress="0.00013772364227991775 0.00013772364227991775 0.00013772364227991775 3.029920130158191e-05 -3.029920130158191e-05 3.029920130158191e-05" REF_cohesion_energy=-10.500305219889924 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.16860884 1.16860884 2.33721768 0.00000000 -0.00000000 0.00000000 -Se 1.16860884 2.33721768 1.16860884 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="-1.620823393 1.620823393 -1.416832028 1.620823393 -1.620823393 -1.416832028 -3.446551704 -3.446551704 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6326.971850902077 REF_stress="-0.00015608679458390678 -0.00015608679458390678 0.00011109707143913366 -0.0 0.0 -0.00011293338666953257" REF_cohesion_energy=-14.854373209176629 pbc="T T T" -Re 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.72327585 -1.72327585 -1.41683203 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.770437983 1.770437983 -2.503458604 1.770437435 -1.770437435 -2.503459379 -3.081438804 -3.081439352 2.503458991" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.744879766438 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 0.00012578759328232489 -0.0 0.0 -8.997944628954627e-05" REF_cohesion_energy=-17.412629433638358 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.04438003 -2.04438003 0.00000000 0.03125819 0.03125819 -0.00000000 -Au -1.03705932 -1.03705877 -2.50345899 -0.03125819 -0.03125819 0.00000000 -3 -Lattice="-1.451101051 1.451101051 -2.059032093 1.4511006 -1.4511006 -2.059032728 -4.098957963 -4.098958414 2.059032411" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.6339603808365 REF_stress="-3.305367414718026e-05 -3.305367414718026e-05 0.0001083425985935353 0.0 -0.0 -0.0002543296594102481" REF_cohesion_energy=-12.447358712016467 pbc="T T T" -Al -1.40495837 -1.40495792 -2.05903183 0.00304444 0.00304444 -0.00000000 -Al -4.06031810 -4.06031765 -2.05903183 -0.00304444 -0.00304444 0.00000000 -Au -2.73263801 -2.73263801 0.00000058 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.984508173 -0.0 -0.0 -0.0 2.984508173 -0.0 -0.0 -0.0 2.984508173" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4396.295214496569 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.192900712939263 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -F 1.49225409 1.49225409 1.49225409 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.621090921 -0.0 -0.0 0.0 3.621090921 -0.0 -1.810545461 -1.810545461 4.264191723" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267608280808 REF_stress="-0.0003268641110110048 -0.0003268641110110048 -8.906128867434682e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.148116612808735 pbc="T T T" -In 1.81054546 1.81054546 1.42139749 0.00000000 0.00000000 0.00000000 -Au 1.81054546 1.81054546 4.26141127 -0.00000000 -0.00000000 -0.01696105 -Au 0.00000000 0.00000000 2.84557542 0.00000000 0.00000000 0.01696105 -2 -Lattice="-2.009446891 2.009446891 -2.841786037 2.009446269 -2.009446269 -2.841786916 -2.84178661 -2.84178661 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4403.6958208236365 REF_stress="-0.00017995889257909253 -0.00017995889257909253 -0.00017995889257909253 -0.0 0.0 0.0" REF_cohesion_energy=-5.053464050516595 pbc="T T T" -Rb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.42089362 -1.42089299 -2.84178648 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.540926036 0.0 0.0 -0.0 3.540926036 0.0 -1.770463018 -1.770463018 4.357800175" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.744868745827 REF_stress="0.00025249334417984924 0.00025249334417984924 9.181576151994517e-07 0.0 0.0 -0.0" REF_cohesion_energy=-17.412618413027303 pbc="T T T" -Zr 1.77046302 1.77046302 1.45260018 -0.00000000 -0.00000000 0.00000000 -Au 1.77046302 1.77046302 4.34388411 0.00000000 0.00000000 -0.04528484 -Au 0.00000000 0.00000000 2.91911642 -0.00000000 -0.00000000 0.04528484 -3 -Lattice="1.611610337 -1.611610337 1.611610337 3.227479679 3.227479679 -0.0 -3.227479679 -0.0 3.227479679" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.712648705412 REF_stress="0.00019097678396148596 0.00019097678396148596 0.00019097678396148596 8.906128867434682e-05 -8.906128867434682e-05 8.906128867434682e-05" REF_cohesion_energy=-10.478161762712261 pbc="T T T" -Ag -0.00509163 0.00509163 3.22238804 0.01117967 -0.01117967 0.01117967 -Ag 1.61670197 1.61077771 1.61670197 -0.01117967 0.01117967 -0.01117967 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.445629735 2.445629735 -1.851623341 2.445629735 -2.445629735 -1.851623341 -3.94928231 -3.94928231 1.851623341" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.756424659691 REF_stress="0.0001671046859663002 0.0001671046859663002 -0.00035716331231258673 -0.0 -0.0 0.00014598706081671281" REF_cohesion_energy=-10.777367040531317 pbc="T T T" -Au -2.63285362 -2.63285362 0.00000000 -0.00000000 0.00000000 0.00000000 -Se -1.48364859 -1.48364859 -1.85162334 0.01960672 0.01960672 -0.00000000 -Se -3.78205864 -3.78205864 -1.85162334 -0.01960672 -0.01960672 0.00000000 -3 -Lattice="-1.740015608 1.740015608 -2.460441379 1.74001507 -1.74001507 -2.46044214 -3.468883447 -3.468883986 2.460441759" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22129.431855268816 REF_stress="4.2235250299174776e-05 4.2235250299174776e-05 3.1217358916781356e-05 0.0 -0.0 9.181576151994517e-07" REF_cohesion_energy=-12.363456754916115 pbc="T T T" -Gd -1.03867181 -1.03867127 -2.46044106 -0.00168304 -0.00168304 -0.00000000 -Gd -3.58650663 -3.58650609 -2.46044106 0.00168304 0.00168304 -0.00000000 -Au -2.31258895 -2.31258895 0.00000070 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.874276549 -1.874276549 1.874276549 3.266301793 3.266301793 -0.0 -3.266301793 -0.0 3.266301793" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.765075530577 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -5.049866883596985e-05 -1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-11.322851566474128 pbc="T T T" -Dy -0.14746341 0.14746341 3.11883799 0.00268706 -0.00268706 0.00268706 -Dy 2.02174022 1.24456157 2.02173983 -0.00268706 0.00268706 -0.00268706 -Au 0.00000013 3.26630166 3.26630154 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.67074745 1.67074745 -2.363056174 1.670746933 -1.670746933 -2.363056905 -3.613409936 -3.613410453 2.36305654" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.945093261496 REF_stress="-0.0002855470183270295 -0.0002855470183270295 -1.8363152303989035e-06 0.0 -0.0 -0.0002965649097094229" REF_cohesion_energy=-15.029083684596117 pbc="T T T" -Pm -0.98578585 -0.98578533 -2.36305587 0.00125984 0.00125984 -0.00000000 -Pm -3.83209619 -3.83209567 -2.36305587 -0.00125984 -0.00125984 0.00000000 -Au -2.40894076 -2.40894076 0.00000067 0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.862265179 -2.862265179 2.862265179 2.898284811 2.898284811 0.0 -2.898284811 0.0 2.898284811" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8761.500566312367 REF_stress="-0.0023817008538273778 -0.0023817008538273778 -0.0023817008538273778 0.00016251389789030294 -0.00016251389789030294 0.00016251389789030294" REF_cohesion_energy=-12.906867145065917 pbc="T T T" -Sb 1.03456894 -1.03456894 3.93285176 0.09954772 -0.09954772 0.09954772 -Sb 1.82769757 1.07058724 1.82769558 -0.09954772 0.09954772 -0.09954772 -Au 0.00000066 2.89828415 2.89828348 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.519987421 1.519987421 -2.150314087 1.51998695 -1.51998695 -2.150314752 -3.037549579 -3.03755005 2.15031442" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.968544723492 REF_stress="-0.00010466996813273751 -0.00010466996813273751 0.00036359041561898287 -0.0 0.0 0.0002451480832582536" REF_cohesion_energy=-12.8397139509907 pbc="T T T" -Cu -0.94435777 -0.94435730 -2.15031381 0.00751945 0.00751945 -0.00000000 -Cu -0.06815972 -0.06815972 0.00000061 -0.00751945 -0.00751945 0.00000000 -Au -2.02503354 -2.02503354 0.00000061 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.506337927 -0.0 0.0 -0.0 3.506337927 0.0 -1.753168963 -1.753168963 5.114893875" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.134229961135 REF_stress="0.00028371070309663056 0.00028371070309663056 -0.00020107651772867995 0.0 0.0 -0.0" REF_cohesion_energy=-11.644377664935746 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 3.22513944 -0.00000000 -0.00000000 0.01829623 -Au 1.75316896 1.75316896 1.88975443 0.00000000 0.00000000 -0.01829623 -3 -Lattice="3.417802235 0.0 0.0 0.0 3.417802235 0.0 -1.708901118 -1.708901118 4.407567377" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614339899792 REF_stress="0.00014415074558631391 0.00014415074558631391 -4.4071565529573677e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-10.932370481311409 pbc="T T T" -Mg 1.70890112 1.70890112 1.46918970 -0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.04483810 0.00000000 0.00000000 -0.00583152 -Au 0.00000000 0.00000000 2.89354130 -0.00000000 -0.00000000 0.00583152 -2 -Lattice="-1.875527033 1.875527033 -2.652395423 1.875526452 -1.875526452 -2.652396244 -2.652395345 -2.652395345 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4692.568945356136 REF_stress="6.977997875515833e-05 6.977997875515833e-05 6.977997875515833e-05 -0.0 0.0 0.0" REF_cohesion_energy=-7.059895927975958 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -1.32619796 -1.32619738 -2.65239583 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.845644017 1.84564691 -2.577607494 1.845646346 -1.845643453 -2.577608302 -3.102979552 -3.102980116 2.57760538" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.50992638383 REF_stress="0.004660568054752417 0.004660568054752417 -0.0022880487770770334 0.0 0.0 -0.0007354442497747608" REF_cohesion_energy=-12.037920822029264 pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -2.02818872 -2.02818872 -0.00000165 -0.15970022 -0.15970022 -0.00000026 -Au -1.07478850 -1.07478794 -2.57760877 0.15970022 0.15970022 0.00000026 -3 -Lattice="1.544759853 -1.544759853 1.544759853 3.246417801 3.246417801 -0.0 -3.246417801 -0.0 3.246417801" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.179394118484 REF_stress="0.0003029920130158191 0.0003029920130158191 0.0003029920130158191 -0.0002469843984886525 0.0002469843984886525 -0.0002469843984886525" REF_cohesion_energy=-18.43579076538299 pbc="T T T" -Mo 1.59705913 1.64935760 1.59705913 0.00000000 0.00000000 0.00000000 -Au 1.28729978 -1.28730085 1.28729978 0.00000000 -0.00000000 0.00000000 -Au 0.20516053 -0.20516160 3.45157833 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.111754062 -3.111754062 3.111754062 2.588265497 2.588265497 -0.0 -2.588265497 -0.0 2.588265497" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.56871161703 REF_stress="0.0003975622473813626 0.0003975622473813626 0.0003975622473813626 -9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-12.965475780529232 pbc="T T T" -Eu 1.04492444 -1.04492444 3.63318994 -0.00038618 0.00038618 -0.00038618 -Eu 2.06682962 0.52143588 2.06682962 0.00038618 -0.00038618 0.00038618 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.753446483 1.753446483 -2.472782982 1.753445942 -1.753445942 -2.47278375 -3.623094676 -3.623095217 2.472783366" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.134348330652 REF_stress="0.0002993193825550213 0.0002993193825550213 -0.00016985915881189857 0.0 -0.0 -0.0002644293931774421" REF_cohesion_energy=-11.644496034452459 pbc="T T T" -Pb -2.41539708 -2.41539708 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au -1.08065261 -1.08065207 -2.47278337 0.00294726 0.00294726 0.00000000 -Au -0.12704688 -0.12704688 0.00000000 -0.00294726 -0.00294726 -0.00000000 -3 -Lattice="3.014859091 0.0 0.0 -0.0 3.014859091 0.0 -1.507429545 -1.507429545 5.955180936" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.89358336694 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 8.906128867434682e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-13.116857006240025 pbc="T T T" -Ge 0.00000000 0.00000000 4.09550651 -0.00000000 -0.00000000 0.00102741 -Ge 1.50742955 1.50742955 1.85967443 0.00000000 0.00000000 -0.00102741 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -3 -Lattice="5.105100108 -5.105100108 5.105100108 3.895634264 3.895634264 0.0 -3.895634264 0.0 3.895634264" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5449.614101679794 REF_stress="0.000760234505385146 0.000760234505385146 0.000760234505385146 0.0009760015449570171 -0.0009760015449570171 0.0009760015449570171" REF_cohesion_energy=-5.8222735531335275 pbc="T T T" -Cs 2.96777435 -2.96777435 6.86340861 -0.82975335 0.82975335 -0.82975335 -Cs 2.13732576 1.75830850 2.13732576 0.82975335 -0.82975335 0.82975335 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.660510482 -1.660510482 1.660510482 3.103692803 3.103692803 -0.0 -3.103692803 -0.0 3.103692803" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.049547047507 REF_stress="7.345260921595614e-05 7.345260921595614e-05 7.345260921595614e-05 0.00015241416412310898 -0.00015241416412310898 0.00015241416412310898" REF_cohesion_energy=-9.847643425106071 pbc="T T T" -Zn 1.58806834 1.51562533 1.58806834 0.00000000 0.00000000 0.00000000 -Au 3.21072915 2.99665731 0.10703635 0.00427677 -0.00427677 0.00427677 -Au -0.03459248 0.03459334 3.06910032 -0.00427677 0.00427677 -0.00427677 -3 -Lattice="3.700404761 -0.0 0.0 0.0 3.700404761 -0.0 -1.850202381 -1.850202381 4.588793823" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.204715827318 REF_stress="-8.447050059834955e-05 -8.447050059834955e-05 -6.427103306396161e-05 0.0 0.0 0.0" REF_cohesion_energy=-14.557076672817857 pbc="T T T" -Nd 1.85020238 1.85020238 1.52959769 0.00000000 -0.00000000 -0.00000000 -Au 1.85020238 1.85020238 4.56434491 -0.00000000 0.00000000 0.00147376 -Au 0.00000000 0.00000000 3.08364429 0.00000000 -0.00000000 -0.00147376 -2 -Lattice="3.551959473 -0.0 -0.0 0.0 3.551959473 0.0 -0.0 0.0 3.551959473" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12372.815632234595 REF_stress="-4.590788075997259e-06 -4.590788075997259e-06 -4.590788075997259e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.955628990295736 pbc="T T T" -Eu 1.77597974 1.77597974 1.77597974 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.673918876 1.673918876 -1.394050769 1.673918876 -1.673918876 -1.394050769 -5.124525918 -5.124525918 1.394050769" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10039.73546330481 REF_stress="0.0002433117680278547 0.0002433117680278547 5.2334984066368754e-05 -0.0 0.0 1.744499468878958e-05" REF_cohesion_energy=-16.192794153312207 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -3.45041501 -3.45041501 0.00000000 0.00337354 0.00337354 -0.00000000 -Au -1.67411091 -1.67411091 -1.39405077 -0.00337354 -0.00337354 0.00000000 -3 -Lattice="3.471797221 -3.471797221 3.471797221 3.639784213 3.639784213 0.0 -3.639784213 -0.0 3.639784213" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.651905004386 REF_stress="-0.00010742444097833584 -0.00010742444097833584 -0.00010742444097833584 -7.069813637035779e-05 7.069813637035779e-05 -7.069813637035779e-05" REF_cohesion_energy=-0.7870032826867828 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Xe 1.37372971 -1.37372971 5.01351392 0.03987447 -0.03987447 0.03987447 -Xe 2.09806751 1.54171670 2.09806751 -0.03987447 0.03987447 -0.03987447 -3 -Lattice="3.588783808 0.0 -0.0 0.0 3.588783808 0.0 -1.794391904 -1.794391904 4.430738164" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.873883348276 REF_stress="-0.0002341301918758602 -0.0002341301918758602 6.059840260316382e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.714550727175265 pbc="T T T" -Cd 0.00000000 0.00000000 2.98029033 0.00000000 -0.00000000 0.00694455 -Cd 1.79439190 1.79439190 1.45044784 -0.00000000 0.00000000 -0.00694455 -Au 1.79439190 1.79439190 4.43073816 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.944273899 1.944273899 -1.440260834 1.944273899 -1.944273899 -1.440260834 -4.634726373 -4.634726373 1.440260834" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7801.732093687056 REF_stress="-0.0003039101706310185 -0.0003039101706310185 -0.0002892196487878273 -0.0 0.0 -9.824286482634133e-05" REF_cohesion_energy=-11.076834133655211 pbc="T T T" -Au -3.13873377 -3.13873377 0.00000000 0.00109889 0.00109889 -0.00000000 -Au -1.49599260 -1.49599260 -1.44026083 -0.00109889 -0.00109889 0.00000000 -S 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.520840143 -1.520840143 1.520840143 3.251274247 3.251274247 0.0 -3.251274247 0.0 3.251274247" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9668.513974201062 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 -5.5089456911967096e-06 1.2854206612792324e-05 -1.2854206612792324e-05 1.2854206612792324e-05" REF_cohesion_energy=-17.39073192916112 pbc="T T T" -Tc 1.59070471 1.66056849 1.59070471 0.00000000 0.00000000 0.00000000 -Au 1.26736670 -1.26736775 1.26736670 -0.00000000 0.00000000 -0.00000000 -Au 0.18360862 -0.18360967 3.43488286 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.478749734 2.478749734 -1.823135557 2.478749734 -2.478749734 -1.823135557 -4.112565652 -4.112565652 1.823135557" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4642.013075683412 REF_stress="5.2334984066368754e-05 5.2334984066368754e-05 -0.00010375181051753804 0.0 -0.0 -8.263418536795066e-06" REF_cohesion_energy=-8.256429688472053 pbc="T T T" -Au -2.74171095 -2.74171095 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.62177481 -1.62177481 -1.82313556 -0.02093701 -0.02093701 0.00000000 -Cl -3.86164710 -3.86164710 -1.82313556 0.02093701 0.02093701 -0.00000000 -3 -Lattice="3.613043512 -0.0 0.0 -0.0 3.613043512 0.0 -1.806521756 -1.806521756 3.832699395" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.725131306137 REF_stress="3.9480777453576426e-05 3.9480777453576426e-05 0.00028646517594222896 0.0 0.0 -0.0" REF_cohesion_energy=-12.53852963731697 pbc="T T T" -Al 0.00000000 0.00000000 2.57349447 0.00000000 0.00000000 -0.00999491 -Al 1.80652176 1.80652176 1.25920493 -0.00000000 -0.00000000 0.00999491 -Au 1.80652176 1.80652176 3.83269939 0.00000000 0.00000000 -0.00000000 -3 -Lattice="4.740320867 -1e-09 -4e-09 -1e-09 4.740320867 -4e-09 -2.370160431 -2.370160431 3.358658351" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4282.311505530612 REF_stress="-0.0008300144841403044 -0.0008300144841403044 -0.001900586263462865 -0.0 -0.0 -0.0" REF_cohesion_energy=-17.07022649215196 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -N 0.00000000 0.00000000 2.80538025 -0.00000000 -0.00000000 -0.29290856 -N 2.37016043 2.37016043 0.55327809 0.00000000 0.00000000 0.29290856 -3 -Lattice="1.58577475 -1.58577475 1.58577475 3.142191966 3.142191966 -0.0 -3.142191966 -0.0 3.142191966" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.682272782513 REF_stress="5.876208737276491e-05 5.876208737276491e-05 5.876208737276491e-05 0.00020383099057427826 -0.00020383099057427826 0.00020383099057427826" REF_cohesion_energy=-10.856236338202507 pbc="T T T" -Li 1.57598918 1.56620279 1.57598918 0.00000000 0.00000000 0.00000000 -Au 0.08856985 -0.08856985 0.08856985 0.00703377 -0.00703377 0.00703377 -Au -0.07878345 0.07878345 3.06340851 -0.00703377 0.00703377 -0.00703377 -3 -Lattice="-1.448527347 1.448527347 -2.054261184 1.448526897 -1.448526897 -2.054261818 -3.517291236 -3.517291685 2.054261501" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.923870615466 REF_stress="-3.305367414718026e-05 -3.305367414718026e-05 0.0001726136316574969 -0.0 0.0 9.916102244154078e-05" REF_cohesion_energy=-12.35135750968584 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au -2.51456356 -2.51456356 0.00000000 -0.00090451 -0.00090451 0.00000000 -Au -1.00272812 -1.00272767 -2.05426150 0.00090451 0.00090451 0.00000000 -2 -Lattice="3.509295882 0.0 0.0 0.0 3.509295882 0.0 0.0 0.0 3.509295882" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.76941343846 REF_stress="-4.5907880759972583e-05 -4.5907880759972583e-05 -4.5907880759972583e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.731308724356495 pbc="T T T" -Yb 1.75464794 1.75464794 1.75464794 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.166722713 2.166722713 -3.064338932 2.166722043 -2.166722043 -3.06433988 -6.114018618 -6.114019289 3.064339406" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5449.847574400962 REF_stress="-0.00015333232173830844 -0.00015333232173830844 0.0001065062833631364 0.0 -0.0 -0.0002616749203318437" REF_cohesion_energy=-6.055746274301782 pbc="T T T" -Cs -2.69020444 -2.69020377 -3.06433854 -0.16301617 -0.16301617 -0.00000000 -Cs -5.46181973 -5.46181906 -3.06433854 0.16301617 0.16301617 -0.00000000 -Au -4.07601175 -4.07601175 0.00000087 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="-2.076096077 2.076096077 -2.936042179 2.076095435 -2.076095435 -2.936043088 -2.936042349 -2.936042349 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4594.085448270207 REF_stress="5.32531416815682e-05 5.32531416815682e-05 5.32531416815682e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-5.131148880826913 pbc="T T T" -Cs 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.46802150 -1.46802085 -2.93604263 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.717408136 1.717408136 -2.428744276 1.717408667 -1.717408667 -2.428743524 -2.527464497 -2.527464497 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.350435585554 REF_stress="8.814313105914735e-05 8.814313105914735e-05 9.089760390474572e-05 0.0 -0.0 -2.7544728455983548e-06" REF_cohesion_energy=-8.079181811453964 pbc="T T T" -Sn -0.81005444 -4.24487178 -2.42874284 0.00000000 0.00000000 0.00000000 -Au -1.26373059 -1.26373113 -2.42874321 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.784962589 0.0 0.0 0.0 3.784962589 0.0 -1.892481295 -1.892481295 5.091202503" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4456.440324277946 REF_stress="0.0003039101706310185 0.0003039101706310185 -0.0007152447822403728 0.0 -0.0 0.0" REF_cohesion_energy=-9.839028867646448 pbc="T T T" -Te 0.00000000 0.00000000 3.63916442 -0.00000000 -0.00000000 0.06544897 -Te 1.89248129 1.89248129 1.45203808 0.00000000 0.00000000 -0.06544897 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.754177254 -3.754177254 3.754177254 3.105256967 3.105256967 0.0 -3.105256967 0.0 3.105256967" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10627.584047475437 REF_stress="-2.570841322558465e-05 -2.570841322558465e-05 -2.570841322558465e-05 -7.345260921595614e-06 7.345260921595614e-06 -7.345260921595614e-06" REF_cohesion_energy=-5.476440636437474 pbc="T T T" -Au 3.12848230 -3.12848230 3.12848230 -0.00000000 0.00000000 -0.00000000 -Au 2.09339673 -2.09339673 5.19865370 0.00000000 -0.00000000 0.00000000 -Xe 2.28647937 0.81877759 2.28647937 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.576274648 -1.576274648 1.576274648 3.263809722 3.263809722 0.0 -3.263809722 0.0 3.263809722" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11967.055552925052 REF_stress="-9.089760390474572e-05 -9.089760390474572e-05 -9.089760390474572e-05 5.6925772142366004e-05 -5.6925772142366004e-05 5.6925772142366004e-05" REF_cohesion_energy=-18.735780945753504 pbc="T T T" -Nb 1.61336209 1.65044872 1.61336209 -0.00000000 -0.00000000 -0.00000000 -Au 1.31356283 -1.31356175 1.31356283 0.00000000 -0.00000000 0.00000000 -Au 0.22562628 -0.22562519 3.48943600 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.420269026 0.0 0.0 0.0 3.420269026 0.0 -1.710134513 -1.710134513 4.264812275" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7801.73400719157 REF_stress="-3.672630460797807e-05 -3.672630460797807e-05 1.5608679458390678e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-11.078747638169261 pbc="T T T" -Au 0.00000000 0.00000000 0.01245127 -0.00000000 -0.00000000 0.00301590 -Au 0.00000000 0.00000000 2.83075645 0.00000000 0.00000000 -0.00301590 -S 1.71013451 1.71013451 1.42160386 0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.612883536 0.0 -0.0 0.0 3.612883536 -0.0 -1.806441768 -1.806441768 4.418182524" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22055.16624478473 REF_stress="-0.00021393072434147225 -0.00021393072434147225 -0.00020015836011348046 0.0 0.0 0.0" REF_cohesion_energy=-15.312047686529695 pbc="T T T" -Lu 1.80644177 1.80644177 1.47272702 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.01123037 0.00000000 0.00000000 0.00560269 -Au 0.00000000 0.00000000 2.93422368 -0.00000000 -0.00000000 -0.00560269 -3 -Lattice="2.770671503 0.0 0.0 0.0 2.770671503 0.0 -1.385335752 -1.385335752 6.322855164" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.587540658336 REF_stress="0.00019832204488308156 0.00019832204488308156 0.00013955995751031665 0.0 0.0 -0.0" REF_cohesion_energy=-18.84393730523516 pbc="T T T" -Mo 1.38533575 1.38533575 2.10761839 0.00000000 0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.07054108 0.00000000 0.00000000 -0.00027614 -Au 0.00000000 0.00000000 4.14469570 -0.00000000 -0.00000000 0.00027614 -3 -Lattice="2.989790153 0.0 -0.0 0.0 2.989790153 -0.0 -1.494895076 -1.494895076 9.149493732" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7979.930357884371 REF_stress="3.397183176237971e-05 3.397183176237971e-05 -1.8363152303989035e-05 0.0 0.0 0.0" REF_cohesion_energy=-5.780289613700916 pbc="T T T" -Au 1.49489508 1.49489508 8.54774366 0.00000000 0.00000000 0.00258370 -Au 0.00000000 0.00000000 6.70141333 -0.00000000 -0.00000000 -0.00258370 -Kr 1.49489508 1.49489508 3.04983163 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.058720104 -3.058720104 3.058720104 2.829378468 2.829378468 -0.0 -2.829378468 0.0 2.829378468" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4840.260761391783 REF_stress="0.00022494861572386565 0.00022494861572386565 0.00022494861572386565 1.8363152303989035e-06 -1.8363152303989035e-06 1.8363152303989035e-06" REF_cohesion_energy=-7.355207795102615 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Br 1.27978296 -1.27978296 4.10916143 0.00975836 -0.00975836 0.00975836 -Br 1.77893714 1.05044133 1.77893714 -0.00975836 0.00975836 -0.00975836 -3 -Lattice="3.398459258 -0.0 0.0 -0.0 3.398459258 0.0 -1.699229629 -1.699229629 5.004237781" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.7196368365 REF_stress="-2.570841322558465e-05 -2.570841322558465e-05 -0.00014323258797111448 -0.0 -0.0 0.0" REF_cohesion_energy=-13.116400999999314 pbc="T T T" -Eu 0.00000000 0.00000000 3.08909245 -0.00000000 -0.00000000 0.00348487 -Eu 1.69922963 1.69922963 1.91514533 0.00000000 0.00000000 -0.00348487 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.064669902 0.0 -0.0 0.0 3.064669902 0.0 0.0 0.0 3.064669902" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6123.022271954206 REF_stress="-0.00014047811512551611 -0.00014047811512551611 -0.00014047811512551611 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.264181290706802 pbc="T T T" -Cr 1.53233495 1.53233495 1.53233495 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.711009625 -1.711009625 1.711009625 3.096686977 3.096686977 0.0 -3.096686977 -0.0 3.096686977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8000.801324000102 REF_stress="6.335287544876216e-05 6.335287544876216e-05 6.335287544876216e-05 -0.00012119680520632764 0.00012119680520632764 -0.00012119680520632764" REF_cohesion_energy=-12.532867187542251 pbc="T T T" -Al 1.60256542 1.49412063 1.60256542 0.00000000 0.00000000 0.00000000 -Au 0.11597727 2.98070878 3.21266425 -0.01133882 0.01133882 -0.01133882 -Au -0.00753340 0.00753247 3.08915358 0.01133882 -0.01133882 0.01133882 -3 -Lattice="-1.882608122 1.882608122 -2.66222577 1.882607539 -1.882607539 -2.662226594 -3.444734599 -3.444735182 2.662226182" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.969831126485 REF_stress="6.427103306396162e-06 6.427103306396162e-06 3.9480777453576426e-05 -0.0 0.0 -1.0099733767193969e-05" REF_cohesion_energy=-6.98229103358517 pbc="T T T" -Na -1.24374750 -1.24374691 -2.66222543 -0.03300782 -0.03300782 0.00000000 -Na -3.34923345 -3.34923287 -2.66222543 0.03300782 0.03300782 -0.00000000 -Au -2.29649018 -2.29649018 0.00000075 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.772922716 0.0 0.0 0.0 2.772922716 0.0 -1.386461358 -1.386461358 6.209893639" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.714388803983 REF_stress="-0.0001579231098143057 -0.0001579231098143057 -9.824286482634133e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-16.49563585908254 pbc="T T T" -Ir 1.38646136 1.38646136 2.06996455 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.04778547 0.00000000 0.00000000 -0.00159203 -Au 0.00000000 0.00000000 4.09214363 -0.00000000 -0.00000000 0.00159203 -3 -Lattice="3.30464541 -0.0 -0.0 -0.0 3.30464541 -0.0 -1.652322705 -1.652322705 4.472730729" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.6620279740055 REF_stress="-2.1117625149587388e-05 -2.1117625149587388e-05 -6.243471783356271e-05 0.0 0.0 0.0" REF_cohesion_energy=-26.73129644990513 pbc="T T T" -W 0.00000000 0.00000000 2.87138227 -0.00000000 -0.00000000 -0.02217037 -W 1.65232270 1.65232270 1.60134846 0.00000000 0.00000000 0.02217037 -Au 3.30464541 3.30464541 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.304769628 0.0 0.0 -0.0 3.304769628 0.0 -1.652384814 -1.652384814 4.169021708" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9861.05511882951 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 -0.00012670575089752432 -0.0 -0.0 0.0" REF_cohesion_energy=-16.180257513911783 pbc="T T T" -Cr 1.65238481 1.65238481 1.38967390 0.00000000 0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.03584953 0.00000000 0.00000000 -0.00125727 -Au 0.00000000 0.00000000 2.74349828 -0.00000000 -0.00000000 0.00125727 -3 -Lattice="-1.377033355 1.377033355 -1.947313614 1.377032929 -1.377032929 -1.947314217 -4.115238712 -4.115239139 1.947313915" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.790767579554 REF_stress="-8.5388658213549e-05 -8.5388658213549e-05 -0.0002892196487878273 -0.0 0.0 0.0003461454209301933" REF_cohesion_energy=-15.3625645115535 pbc="T T T" -Fe 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -2.84310388 -2.84310388 0.00000000 0.01880813 0.01880813 0.00000000 -Au -1.27213526 -1.27213483 -1.94731392 -0.01880813 -0.01880813 -0.00000000 -2 -Lattice="-1.689543785 1.689543785 -1.364589133 1.689543785 -1.689543785 -1.364589133 -3.384427456 -3.384427456 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6208.876453669884 REF_stress="-0.0001671046859663002 -0.0001671046859663002 0.00030850095870701576 -0.0 0.0 -0.0002616749203318437" REF_cohesion_energy=-12.7744713770835 pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au -1.69221373 -1.69221373 -1.36458913 0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.054300267 -2.054300267 2.054300267 3.369151512 3.369151512 0.0 -3.369151512 0.0 3.369151512" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.26667203571 REF_stress="-0.000313091746783013 -0.000313091746783013 -0.000313091746783013 0.00011752417474552982 -0.00011752417474552982 0.00011752417474552982" REF_cohesion_energy=-14.908589795610169 pbc="T T T" -Lu 0.38305004 -0.38305004 3.75220228 -0.00546282 0.00546282 -0.00546282 -Lu 1.67124974 1.69790177 1.67125047 0.00546282 -0.00546282 0.00546282 -Au -0.00000024 0.00000024 0.00000049 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.58314902 -1.58314902 1.58314902 3.388214453 3.388214453 -0.0 -3.388214453 -0.0 3.388214453" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.91778040976 REF_stress="-0.00013313285420392051 -0.00013313285420392051 -0.00013313285420392051 -1.1017891382393419e-05 1.1017891382393419e-05 -1.1017891382393419e-05" REF_cohesion_energy=-13.141054049059676 pbc="T T T" -Ge -1.12940528 1.12940528 2.25881027 0.00000000 -0.00000000 0.00000000 -Ge 2.71255339 0.67566107 2.71255448 -0.00000000 0.00000000 -0.00000000 -Au -1.80506589 -1.58314856 4.97136411 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.793504826 0.0 0.0 -0.0 3.793504826 0.0 -1.896752413 -1.896752413 5.295150491" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.339588347535 REF_stress="-0.0 -0.0 -3.029920130158191e-05 0.0 0.0 -0.0" REF_cohesion_energy=-11.467290123935527 pbc="T T T" -Ba 1.89675241 1.89675241 1.76505003 0.00000000 0.00000000 0.00000000 -Au 1.89675241 1.89675241 5.00353358 -0.00000000 -0.00000000 0.00133492 -Au 0.00000000 0.00000000 3.82171697 0.00000000 0.00000000 -0.00133492 -3 -Lattice="3.833304796 -0.0 -0.0 -0.0 3.833304796 -0.0 -1.916652398 -1.916652398 4.665540888" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.168533731514 REF_stress="2.0199467534387938e-05 2.0199467534387938e-05 0.0003039101706310185 0.0 0.0 0.0" REF_cohesion_energy=-15.070250444412522 pbc="T T T" -La 1.91665240 1.91665240 1.55517978 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.02256250 -0.00000000 -0.00000000 -0.00376692 -Au 0.00000000 0.00000000 3.13292206 0.00000000 0.00000000 0.00376692 -3 -Lattice="1.561247365 -1.561247365 1.561247365 3.142938893 3.142938893 -0.0 -3.142938893 0.0 3.142938893" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8916.95630990229 REF_stress="-0.00027820175740543384 -0.00027820175740543384 -0.00027820175740543384 9.181576151994517e-06 -9.181576151994517e-06 9.181576151994517e-06" REF_cohesion_energy=-26.838125168591432 pbc="T T T" -Re -0.11919060 0.11919060 3.02374942 0.00046331 -0.00046331 0.00046331 -Re 1.68043721 1.46250168 1.68043833 -0.00046331 0.00046331 -0.00046331 -Au -0.00000037 0.00000037 0.00000075 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.872888654 1.872888654 -2.649084122 1.872888074 -1.872888074 -2.649084942 -3.251246023 -3.251246603 2.649084532" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13944.898133237943 REF_stress="-0.00015149600650790954 -0.00015149600650790954 -0.00013313285420392051 -0.0 0.0 -1.1017891382393419e-05" REF_cohesion_energy=7.217710634757168 pbc="T T T" -Ce -5.12413468 -1.37835795 0.00000041 -0.00000000 -0.00000000 0.00000000 -Au -2.15392237 -2.15392237 0.00000000 0.00020132 0.00020132 0.00000000 -Au -1.09732423 -1.09732366 -2.64908453 -0.00020132 -0.00020132 -0.00000000 -3 -Lattice="-1.771398219 1.771398219 -2.505003218 1.771397671 -1.771397671 -2.505003993 -4.352736281 -4.352736829 2.505003605" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.968402152225 REF_stress="-0.0006656642710196024 -0.0006656642710196024 -0.0001772044197334942 0.0 -0.0 -0.0005013140578989006" REF_cohesion_energy=-15.198503359325514 pbc="T T T" -Y -1.67216327 -1.67216272 -2.50500290 -0.00484216 -0.00484216 -0.00000000 -Y -4.13148747 -4.13148692 -2.50500290 0.00484216 0.00484216 0.00000000 -Au -2.90182509 -2.90182509 0.00000071 0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.99176377 -1.99176377 1.99176377 3.299309355 3.299309355 -0.0 -3.299309355 -0.0 3.299309355" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.33300197027 REF_stress="6.518919067916107e-05 6.518919067916107e-05 6.518919067916107e-05 9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-11.897373901669198 pbc="T T T" -Ca 1.76369150 1.53561821 1.76369150 0.00000000 0.00000000 0.00000000 -Au 1.65980364 -1.65980329 1.65980364 -0.00000000 0.00000000 -0.00000000 -Au 0.56003378 -0.56003343 3.85934314 0.00000000 -0.00000000 0.00000000 -2 -Lattice="3.189201466 0.0 0.0 0.0 3.189201466 -0.0 0.0 -0.0 3.189201466" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5602.863960423159 REF_stress="4.0398935068775876e-05 4.0398935068775876e-05 4.0398935068775876e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.23712772215913 pbc="T T T" -Mo 1.59460073 1.59460073 1.59460073 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.184689318 0.0 0.0 0.0 3.184689318 0.0 0.0 0.0 3.184689318" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3928.168548436137 REF_stress="3.029920130158191e-05 3.029920130158191e-05 3.029920130158191e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.612506977126941 pbc="T T T" -P 1.59234466 1.59234466 1.59234466 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.778432755 1.778432755 -2.51510699 1.778432204 -1.778432204 -2.515107769 -2.515109919 -2.515109919 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11856.96602156588 REF_stress="-8.630681582874845e-05 -8.630681582874845e-05 -8.5388658213549e-05 -0.0 0.0 9.181576151994517e-07" REF_cohesion_energy=-9.237979582179833 pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.25755523 -1.25755468 -2.51510738 0.00000000 -0.00000000 0.00000000 -2 -Lattice="3.567515823 0.0 -0.0 0.0 3.567515823 -0.0 -0.0 0.0 3.567515823" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4757.823325389555 REF_stress="0.00010007918005674023 0.00010007918005674023 0.00010007918005674023 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.504467973055398 pbc="T T T" -Ca 1.78375791 1.78375791 1.78375791 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.305259396 -3.305259396 3.305259396 2.988244896 2.988244896 -0.0 -2.988244896 0.0 2.988244896" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13885.551545053582 REF_stress="0.00026259307794704317 0.00026259307794704317 0.00026259307794704317 2.2953940379986292e-05 -2.2953940379986292e-05 2.2953940379986292e-05" REF_cohesion_energy=-7.190301172682666 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -I 1.40160997 -1.40160997 4.38985487 0.00286241 -0.00286241 0.00286241 -I 1.90364942 1.08459547 1.90364942 -0.00286241 0.00286241 -0.00286241 -3 -Lattice="3.192064866 0.0 0.0 0.0 3.192064866 0.0 -1.596032433 -1.596032433 6.335272009" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4640.63804010213 REF_stress="0.0002451480832582536 0.0002451480832582536 8.630681582874845e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-6.881394107189408 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.00000000 0.00000000 4.72479070 -0.00000000 -0.00000000 0.00538132 -Cl 1.59603243 1.59603243 1.61048131 0.00000000 0.00000000 -0.00538132 -3 -Lattice="-1.405944291 1.405944291 -1.988762323 1.405943856 -1.405943856 -1.988762938 -4.053532146 -4.053532581 1.98876263" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.13995843767 REF_stress="0.00020658546341987663 0.00020658546341987663 -0.00016435021312070184 0.0 -0.0 0.00029748306732462236" REF_cohesion_energy=-12.400387073270394 pbc="T T T" -Cu 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -2.79336648 -2.79336648 0.00000000 0.00159743 0.00159743 -0.00000000 -Au -1.26016610 -1.26016567 -1.98876263 -0.00159743 -0.00159743 0.00000000 -3 -Lattice="2.759723845 -0.0 -0.0 -0.0 2.759723845 -0.0 -1.379861922 -1.379861922 5.930993078" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.69002874609 REF_stress="0.00027636544217503496 0.00027636544217503496 -0.00026626570840784103 -0.0 -0.0 -0.0" REF_cohesion_energy=-22.602834812589208 pbc="T T T" -Ir 0.00000000 0.00000000 3.83779761 0.00000000 0.00000000 0.00164833 -Ir 1.37986192 1.37986192 2.09319547 -0.00000000 -0.00000000 -0.00164833 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.711685111 -0.0 0.0 -0.0 3.711685111 -0.0 -1.855842555 -1.855842555 4.312160282" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.729537136598 REF_stress="-0.00017353178927269637 -0.00017353178927269637 -4.5907880759972583e-05 0.0 0.0 -0.0" REF_cohesion_energy=-10.064687286896515 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 2.84083385 -0.00000000 0.00000000 0.00615831 -Au 1.85584256 1.85584256 1.47132643 0.00000000 -0.00000000 -0.00615831 -3 -Lattice="-1.652286009 1.652286009 -2.336810524 1.652285498 -1.652285498 -2.336811247 -2.948082716 -2.948083227 2.336810885" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9861.055118693454 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 -4.3153407914374227e-05 -0.0 0.0 -4.4071565529573677e-05" REF_cohesion_energy=-16.180257377855014 pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -1.99077132 -1.99077132 0.00000000 0.00126653 0.00126653 0.00000000 -Au -0.95731191 -0.95731139 -2.33681089 -0.00126653 -0.00126653 -0.00000000 -3 -Lattice="2.740770537 -0.0 -0.0 0.0 2.740770537 -0.0 -1.370385268 -1.370385268 5.075950819" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.41543036202 REF_stress="4.498972314477313e-05 4.498972314477313e-05 0.0002745291269446361 0.0 0.0 0.0" REF_cohesion_energy=-9.894995744224616 pbc="T T T" -H 1.37038527 1.37038527 1.69198342 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.29665294 -0.00000000 -0.00000000 -0.00029825 -Au 0.00000000 0.00000000 3.08731391 0.00000000 0.00000000 0.00029825 -3 -Lattice="-1.394794024 1.394794024 -1.972797666 1.394793593 -1.394793593 -1.972798277 -3.992682732 -3.992683164 1.972797972" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.378745781734 REF_stress="-1.0099733767193969e-05 -1.0099733767193969e-05 -3.856261983837697e-05 0.0 -0.0 1.652683707359013e-05" REF_cohesion_energy=-14.60659108663458 pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.75866718 -2.75866718 0.00000000 -0.00114980 -0.00114980 -0.00000000 -Au -1.23401599 -1.23401556 -1.97279797 0.00114980 0.00114980 0.00000000 -3 -Lattice="1.567413611 -1.567413611 1.567413611 3.18529329 3.18529329 -0.0 -3.18529329 -0.0 3.18529329" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.203330377328 REF_stress="0.00012211496282152709 0.00012211496282152709 0.00012211496282152709 -7.345260921595614e-06 7.345260921595614e-06 -7.345260921595614e-06" REF_cohesion_energy=-14.18448079272639 pbc="T T T" -Rh 1.58423564 1.60105685 1.58423564 -0.00000000 -0.00000000 -0.00000000 -Au 1.53548036 -1.53548117 1.53548036 0.00022780 -0.00022780 0.00022780 -Au 0.01511123 -0.01511204 3.20040452 -0.00022780 0.00022780 -0.00022780 -3 -Lattice="3.845380611 -0.0 -0.0 -0.0 3.845380611 0.0 -1.922690305 -1.922690305 5.481638959" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.334941155847 REF_stress="5.32531416815682e-05 5.32531416815682e-05 9.273391913514463e-05 0.0 -0.0 0.0" REF_cohesion_energy=-15.488686537946705 pbc="T T T" -La 0.00000000 0.00000000 3.80463420 -0.00000000 0.00000000 -0.00894975 -La 1.92269031 1.92269031 1.67700475 0.00000000 -0.00000000 0.00894975 -Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.788758817 -0.0 0.0 -0.0 2.788758817 0.0 -1.394379409 -1.394379409 6.019484359" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.394306520815 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -5.50894569119671e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-17.517898888914715 pbc="T T T" -Pt 0.00000000 0.00000000 3.97288912 0.00000000 0.00000000 -0.00594516 -Pt 1.39437941 1.39437941 2.04659524 -0.00000000 -0.00000000 0.00594516 -Au 1.39437941 1.39437941 6.01948436 0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.581731705 -1.581731705 1.581731705 3.069415642 3.069415642 0.0 -3.069415642 0.0 3.069415642" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.596276763386 REF_stress="0.00024055729518225634 0.00024055729518225634 0.00024055729518225634 0.0002616749203318437 -0.0002616749203318437 0.0002616749203318437" REF_cohesion_energy=-13.54648003638431 pbc="T T T" -Ni 1.55038318 1.51903383 1.55038318 -0.00000000 -0.00000000 -0.00000000 -Au 0.06975964 -0.06975827 0.06975964 0.00111869 -0.00111869 0.00111869 -Au -0.03840892 0.03841030 3.03100672 -0.00111869 0.00111869 -0.00111869 -2 -Lattice="-1.776048048 1.776048048 -2.511698081 1.776047498 -1.776047498 -2.511698858 -2.511719526 -2.511719526 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12372.815631826425 REF_stress="0.00014231443035591501 0.00014231443035591501 0.0001368054846647183 0.0 -0.0 1.8363152303989035e-06" REF_cohesion_energy=-8.955628582125428 pbc="T T T" -Eu 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -1.25586004 -1.25585949 -2.51169847 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.706267756 -2.706267756 2.706267756 2.838702547 2.838702547 0.0 -2.838702547 0.0 2.838702547" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7835.446765775216 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -0.00012027864759112817 0.00011385154428473201 -0.00011385154428473201 0.00011385154428473201" REF_cohesion_energy=-10.97096209191568 pbc="T T T" -Te 1.84832361 0.99037805 1.84832361 0.00000000 0.00000000 0.00000000 -Au 2.68124253 -2.68124342 2.68124253 -0.01963629 0.01963629 -0.01963629 -Au 0.88296989 -0.88297079 3.72167244 0.01963629 -0.01963629 0.01963629 -3 -Lattice="1.810016257 -1.810016257 1.810016257 3.344220859 3.344220859 -0.0 -3.344220859 -0.0 3.344220859" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.509644307947 REF_stress="-0.00012762390851272379 -0.00012762390851272379 -0.00012762390851272379 -1.744499468878958e-05 1.744499468878958e-05 -1.744499468878958e-05" REF_cohesion_energy=-13.532870411547265 pbc="T T T" -Eu 1.71807960 1.62614200 1.71807960 0.00000000 0.00000000 0.00000000 -Au 1.50834976 -1.50834902 1.50834976 0.00000103 -0.00000103 0.00000103 -Au 0.39360483 -0.39360409 3.73782569 -0.00000103 0.00000103 -0.00000103 -3 -Lattice="1.562308037 -1.562308037 1.562308037 3.308118656 3.308118656 -0.0 -3.308118656 -0.0 3.308118656" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.454767989744 REF_stress="4.3153407914374227e-05 4.3153407914374227e-05 4.3153407914374227e-05 -9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-12.781955878634108 pbc="T T T" -P 1.62347565 1.68464272 1.62347565 0.00000000 0.00000000 0.00000000 -Au 3.82888812 2.78734891 0.52076947 -0.00000026 0.00000026 -0.00000026 -Au -0.58193682 0.58193654 2.72618184 0.00000026 -0.00000026 0.00000026 -2 -Lattice="3.270121249 -0.0 -0.0 0.0 3.270121249 0.0 0.0 0.0 3.270121249" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8228.198110912885 REF_stress="-2.8462886071183002e-05 -2.8462886071183002e-05 -2.8462886071183002e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.995109585684986 pbc="T T T" -Nb 1.63506062 1.63506062 1.63506062 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.489844737 1.489844737 -2.107670793 1.489844276 -1.489844276 -2.107671445 -3.95475739 -3.954757851 2.107671119" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.219970234177 REF_stress="-0.00018454968065508977 -0.00018454968065508977 -0.000237802822336658 0.0 -0.0 -4.590788075997259e-06" REF_cohesion_energy=-15.973299488376142 pbc="T T T" -Ti 1.48984428 -1.48984428 -2.10767085 0.00000000 0.00000000 -0.00000000 -Au -2.69260566 -2.69260566 0.00000060 0.00050342 0.00050342 0.00000000 -Au -1.26215219 -1.26215173 -2.10767052 -0.00050342 -0.00050342 -0.00000000 -3 -Lattice="1.514826268 -1.514826268 1.514826268 3.227861843 3.227861843 0.0 -3.227861843 0.0 3.227861843" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.143083817036 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -1.5608679458390678e-05 -3.305367414718026e-05 3.305367414718026e-05 -3.305367414718026e-05" REF_cohesion_energy=-26.006189067136802 pbc="T T T" -Mo -0.11657721 0.11657695 3.11128490 0.00310924 -0.00310924 0.00310924 -Mo 1.63140313 1.59645845 1.63140339 -0.00310924 0.00310924 -0.00310924 -Au -0.00000017 -0.00000009 0.00000009 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.525608162 -1.525608162 1.525608162 2.716907881 2.716907881 0.0 -2.716907881 0.0 2.716907881" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4502.597523817749 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 -5.5089456911967096e-06 5.5089456911967096e-06 -5.5089456911967096e-06 5.5089456911967096e-06" REF_cohesion_energy=-11.80280956248862 pbc="T T T" -Be -0.14283167 0.14283167 2.57407647 0.00000000 -0.00000000 0.00000000 -Be 1.66844036 1.04846752 1.66844063 -0.00000000 0.00000000 -0.00000000 -Au 2.71690814 2.71690762 0.00000053 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.949994944 -2.949994944 2.949994944 3.035408887 3.035408887 0.0 -3.035408887 -0.0 3.035408887" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.826843624076 REF_stress="0.0008483776364442933 0.0008483776364442933 0.0008483776364442933 0.002513915550416099 -0.002513915550416099 0.002513915550416099" REF_cohesion_energy=-12.305852509776741 pbc="T T T" -Bi 0.13791591 -0.13791591 0.13791591 0.27349441 -0.27349441 0.27349441 -Bi 0.81694544 -0.81694544 3.85235433 -0.27349441 0.27349441 -0.27349441 -Au 1.99513512 1.04027377 1.99513512 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.598386018 -1.598386018 1.598386018 3.092376833 3.092376833 -0.0 -3.092376833 0.0 3.092376833" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10338.95961812041 REF_stress="-0.0001726136316574969 -0.0001726136316574969 -0.0001726136316574969 -0.00031217358916781356 0.00031217358916781356 -0.00031217358916781356" REF_cohesion_energy=-12.22004675601056 pbc="T T T" -Cu 1.56358780 1.52878875 1.56358780 0.00000000 0.00000000 0.00000000 -Au 0.08033975 -0.08034003 0.08033975 -0.01457610 0.01457610 -0.01457610 -Au -0.04554099 0.04554071 3.04683585 0.01457610 -0.01457610 0.01457610 -3 -Lattice="-1.505182394 1.505182394 -1.7768462 1.505182394 -1.505182394 -1.7768462 -4.803074674 -4.803074674 1.7768462" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12719.251898199615 REF_stress="4.4071565529573677e-05 4.4071565529573677e-05 -2.4790255610385195e-05 0.0 -0.0 -2.0199467534387938e-05" REF_cohesion_energy=-24.96266619731614 pbc="T T T" -Nb -1.60444123 -1.60444123 -1.77684565 0.00394304 0.00394304 0.00000000 -Nb 0.00341521 0.00341521 0.00000055 -0.00394304 -0.00394304 0.00000000 -Au -3.20205035 -3.20205035 0.00000055 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.467935599 1.467935599 -2.683195212 1.467935012 -1.467935012 -2.683195854 -4.477015154 -4.477015741 2.683195533" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8760.937290530292 REF_stress="0.0047634017076547555 0.0047634017076547555 -0.005134337384195334 0.0 -0.0 0.0012009501606808828" REF_cohesion_energy=-12.343591362990992 pbc="T T T" -Sb -1.64724311 -1.64724252 -2.68319477 -0.16633469 -0.16633469 0.00000000 -Sb -4.32210899 -4.32210840 -2.68319477 0.16633469 0.16633469 -0.00000000 -Au -2.98467575 -2.98467575 0.00000076 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.582664064 -0.0 0.0 -0.0 3.582664064 0.0 -0.0 0.0 3.582664064" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10561.455127442752 REF_stress="-7.896155490715285e-05 -7.896155490715285e-05 -7.896155490715285e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.120177528251588 pbc="T T T" -Pr 1.79133203 1.79133203 1.79133203 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.839983091 1.839983091 -2.602248584 1.839982521 -1.839982521 -2.602249389 -3.154536342 -3.154536912 2.602248987" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.346626169247 REF_stress="-0.00015608679458390678 -0.00015608679458390678 -8.17160277527512e-05 0.0 -0.0 -0.0001009973376719397" REF_cohesion_energy=-15.286520794647004 pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au -2.10490493 -2.10490493 0.00000000 -0.00611151 -0.00611151 -0.00000000 -Au -1.04963198 -1.04963142 -2.60224899 0.00611151 0.00611151 0.00000000 -3 -Lattice="2.833951718 -0.0 -0.0 -0.0 2.833951718 -0.0 -1.416975859 -1.416975859 5.494637282" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.8745119389 REF_stress="0.00013221469658872105 0.00013221469658872105 -0.0002019946753438794 0.0 0.0 0.0" REF_cohesion_energy=-13.824715211898365 pbc="T T T" -Ni 1.41697586 1.41697586 1.83154538 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.13513838 -0.00000000 -0.00000000 -0.00090606 -Au 0.00000000 0.00000000 3.52795237 0.00000000 0.00000000 0.00090606 -2 -Lattice="2.879389933 -0.0 -0.0 -0.0 2.879389933 0.0 -0.0 0.0 2.879389933" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4294.708701401816 REF_stress="9.824286482634133e-05 9.824286482634133e-05 9.824286482634133e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.632535013246525 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 1.43969497 1.43969497 1.43969497 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.621084119 0.0 0.0 0.0 2.621084119 -0.0 -1.310542059 -1.310542059 11.252282693" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.303183142383 REF_stress="1.5608679458390678e-05 1.5608679458390678e-05 -0.0004682603837517204 -0.0 0.0 0.0" REF_cohesion_energy=-10.324125523223302 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Se 0.00000000 0.00000000 8.13047708 -0.00000000 0.00000000 0.03989452 -Se 1.31054206 1.31054206 3.12180561 0.00000000 -0.00000000 -0.03989452 -3 -Lattice="1.649620796 -1.649620796 1.649620796 3.284652168 3.284652168 -0.0 -3.284652168 0.0 3.284652168" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9011.830469167982 REF_stress="1.744499468878958e-05 1.744499468878958e-05 1.744499468878958e-05 -2.7544728455983548e-06 2.7544728455983548e-06 -2.7544728455983548e-06" REF_cohesion_energy=-17.06703363518136 pbc="T T T" -Hf 1.64475823 1.63989451 1.64475794 0.00000000 0.00000000 0.00000000 -Au 4.65933673 1.90996818 1.37468428 -0.00000000 0.00000000 -0.00000000 -Au 0.27980052 -0.27979995 3.56445240 0.00000000 -0.00000000 0.00000000 -3 -Lattice="1.544563452 -1.544563452 1.544563452 2.939796458 2.939796458 -0.0 -2.939796458 -0.0 2.939796458" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.880530318718 REF_stress="-0.00029564675209422343 -0.00029564675209422343 -0.00029564675209422343 4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-12.751699546217424 pbc="T T T" -Cu -0.07571847 0.07571847 2.86407906 0.00451409 -0.00451409 0.00451409 -Cu 1.62028120 1.31951525 1.62028228 -0.00451409 0.00451409 -0.00451409 -Au -0.00000036 0.00000036 0.00000072 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.748654741 0.0 -0.0 -0.0 2.748654741 0.0 -0.0 0.0 2.748654741" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3752.3367566590914 REF_stress="2.570841322558465e-05 2.570841322558465e-05 2.570841322558465e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.933092693396247 pbc="T T T" -H 1.37432737 1.37432737 1.37432737 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.824333278 -0.0 0.0 -0.0 2.824333278 0.0 -1.412166639 -1.412166639 5.814219734" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.611386417144 REF_stress="-0.0002791199150206333 -0.0002791199150206333 -0.00019281309919188483 -0.0 -0.0 0.0" REF_cohesion_energy=-27.493201683444568 pbc="T T T" -Re 0.00000000 0.00000000 3.72900288 -0.00000000 -0.00000000 0.00041858 -Re 1.41216664 1.41216664 2.08521685 0.00000000 0.00000000 -0.00041858 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.837358499 -2.837358499 2.837358499 2.501795596 2.501795596 -0.0 -2.501795596 0.0 2.501795596" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7802.181113902385 REF_stress="0.0001726136316574969 0.0001726136316574969 0.0001726136316574969 -6.151656021836326e-05 6.151656021836326e-05 -6.151656021836326e-05" REF_cohesion_energy=-11.525854348984467 pbc="T T T" -Au 0.03613402 -0.03613402 0.03613402 -0.00021726 0.00021726 -0.00021726 -Au 1.02150743 -1.02150743 3.52330303 0.00021726 -0.00021726 0.00021726 -S 1.77971852 0.72207707 1.77971852 -0.00000000 0.00000000 0.00000000 -2 -Lattice="-2.150466916 2.150466916 -1.936102667 2.150466916 -2.150466916 -1.936102667 -2.85378656 -2.85378656 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4097.188351902098 REF_stress="-0.0008125694894515148 -0.0008125694894515148 0.00013129653897352159 -0.0 0.0 0.0008235873808339082" REF_cohesion_energy=-6.829318870897623 pbc="T T T" -Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.42689328 -1.42689328 -1.93610267 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.82882686 1.82882686 -2.586354508 1.828826294 -1.828826294 -2.586355309 -3.190744898 -3.190745464 2.586354909" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.176008365303 REF_stress="0.00030482832824621796 0.00030482832824621796 0.0001671046859663002 -0.0 0.0 0.00013772364227991775" REF_cohesion_energy=-12.508515026100213 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au -2.11983980 -2.11983980 0.00000000 0.00123362 0.00123362 -0.00000000 -Au -1.07090566 -1.07090510 -2.58635491 -0.00123362 -0.00123362 0.00000000 -3 -Lattice="2.789337463 -0.0 0.0 -0.0 2.789337463 0.0 -1.394668731 -1.394668731 5.646567638" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.378689182056 REF_stress="-0.0002699383388686388 -0.0002699383388686388 -0.00019464941442228376 0.0 0.0 -0.0" REF_cohesion_energy=-14.606534486956662 pbc="T T T" -Co 1.39466873 1.39466873 1.88218930 -0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.13520684 -0.00000000 -0.00000000 0.02593317 -Au 0.00000000 0.00000000 3.62917177 0.00000000 0.00000000 -0.02593317 -3 -Lattice="2.790253619 -0.0 0.0 -0.0 2.790253619 -0.0 -1.395126809 -1.395126809 6.069863617" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.512277953354 REF_stress="-0.00026626570840784103 -0.00026626570840784103 -6.886182113995888e-05 -0.0 0.0 0.0" REF_cohesion_energy=-14.493428368752575 pbc="T T T" -Rh 1.39512681 1.39512681 2.02328778 -0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.05462386 -0.00000000 0.00000000 0.03005105 -Au 0.00000000 0.00000000 3.99195170 0.00000000 -0.00000000 -0.03005105 -3 -Lattice="-1.940664357 1.940664357 -1.379464667 1.940664357 -1.940664357 -1.379464667 -3.696047787 -3.696047787 1.379464667" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7491.171995814708 REF_stress="-4.5907880759972583e-05 -4.5907880759972583e-05 7.896155490715285e-05 0.0 -0.0 -3.2135516531980806e-05" REF_cohesion_energy=-10.651561196912553 pbc="T T T" -H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.70115855 -2.70115855 0.00000000 0.00138351 0.00138351 -0.00000000 -Au -0.99488924 -0.99488924 -1.37946467 -0.00138351 -0.00138351 0.00000000 -3 -Lattice="-1.448406215 1.448406215 -2.05177228 1.448405766 -1.448405766 -2.051772914 -3.938745312 -3.938745761 2.051772597" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4045.6912795097987 REF_stress="0.00013313285420392051 0.00013313285420392051 -0.00011201522905433311 0.0 -0.0 -0.00017904073496389307" REF_cohesion_energy=-14.260621093798818 pbc="T T T" -Si -1.29497301 -1.29497256 -2.05177202 -0.00060190 -0.00060190 -0.00000000 -Si -0.01794220 -0.01794220 0.00000058 0.00060190 0.00060190 -0.00000000 -Au -2.62583026 -2.62583026 0.00000058 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.84762482 1.84762482 -2.612848381 1.847624248 -1.847624248 -2.612849189 -3.234930308 -3.23493088 2.612848785" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.244797154028 REF_stress="0.00017444994688789583 0.00017444994688789583 0.00022403045810866622 0.0 -0.0 -5.049866883596985e-05" REF_cohesion_energy=-14.111636387428007 pbc="T T T" -Pm -1.84762482 1.84762482 -2.61284764 -0.00000000 -0.00000000 0.00000000 -Au -2.14132895 -2.14132895 0.00000074 0.00258627 0.00258627 0.00000000 -Au -1.09360193 -1.09360136 -2.61284805 -0.00258627 -0.00258627 0.00000000 -2 -Lattice="3.844012992 -0.0 -0.0 -0.0 3.844012992 0.0 -0.0 0.0 3.844012992" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4240.840684534367 REF_stress="-0.00021852151241746952 -0.00021852151241746952 -0.00021852151241746952 -0.0 -0.0 -0.0" REF_cohesion_energy=-0.8073869157969966 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Kr 1.92200650 1.92200650 1.92200650 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.198141328 -2.198141328 2.198141328 2.268737214 2.268737214 -0.0 -2.268737214 0.0 2.268737214" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4280.373112805217 REF_stress="3.397183176237971e-05 3.397183176237971e-05 3.397183176237971e-05 -1.2854206612792324e-05 1.2854206612792324e-05 -1.2854206612792324e-05" REF_cohesion_energy=-15.131833766757154 pbc="T T T" -Au 2.19814247 0.07059515 4.46688009 -0.00000000 -0.00000000 -0.00000000 -N 0.90302915 -0.90302874 3.17176677 0.00029131 -0.00029131 0.00029131 -N 1.29511446 0.97362316 1.29511487 -0.00029131 0.00029131 -0.00029131 -3 -Lattice="2.858207066 -2.858207066 2.858207066 2.079451628 2.079451628 -0.0 -2.079451628 -0.0 2.079451628" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.865439030868 REF_stress="-0.00015057784889271008 -0.00015057784889271008 -0.00015057784889271008 -3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=-10.345004413073184 pbc="T T T" -H 1.64588623 0.43356441 1.64588623 0.00000000 0.00000000 0.00000000 -Au 0.20099260 -0.20099358 0.20099260 0.00049957 -0.00049957 0.00049957 -Au 1.01132824 -1.01132922 3.09077987 -0.00049957 0.00049957 -0.00049957 -3 -Lattice="-1.751192168 1.751192168 -1.445362036 1.751192168 -1.751192168 -1.445362036 -4.360404046 -4.360404046 1.445362036" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8135.011062344907 REF_stress="0.0001762862621182947 0.0001762862621182947 0.00015241416412310898 -0.0 0.0 0.0002699383388686388" REF_cohesion_energy=-10.791977909177149 pbc="T T T" -Au -2.99715517 -2.99715517 0.00000000 -0.00282461 -0.00282461 0.00000000 -Au -1.36324888 -1.36324888 -1.44536204 0.00282461 0.00282461 -0.00000000 -F 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.550280795 -1.550280795 1.550280795 3.244381823 3.244381823 -0.0 -3.244381823 0.0 3.244381823" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.644623584756 REF_stress="8.17160277527512e-05 8.17160277527512e-05 8.17160277527512e-05 -0.0001349691694343194 0.0001349691694343194 -0.0001349691694343194" REF_cohesion_energy=-18.504101844557226 pbc="T T T" -W 1.59822114 1.64616095 1.59822114 0.00000000 0.00000000 0.00000000 -Au 1.29190094 -1.29190067 1.29190094 -0.00000000 0.00000000 -0.00000000 -Au 0.21044031 -0.21044004 3.45482213 0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.781419564 1.781419564 -2.519325782 1.781419013 -1.781419013 -2.519326561 -2.51934519 -2.51934519 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.596856810751 REF_stress="8.079787013755175e-05 8.079787013755175e-05 7.437076683115559e-05 0.0 -0.0 -4.590788075997259e-06" REF_cohesion_energy=-9.580466696252188 pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -1.25967287 -1.25967232 -2.51932617 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.265168865 -2.265168865 2.265168865 3.451251151 3.451251151 0.0 -3.451251151 0.0 3.451251151" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.159028811027 REF_stress="-8.997944628954627e-05 -8.997944628954627e-05 -8.997944628954627e-05 0.0002736109693294366 -0.0002736109693294366 0.0002736109693294366" REF_cohesion_energy=-15.312774193127552 pbc="T T T" -La 0.38557195 -0.38557195 3.83682467 0.00516380 -0.00516380 0.00516380 -La 1.87959587 1.57165528 1.87959743 -0.00516380 0.00516380 -0.00516380 -Au -0.00000052 0.00000052 0.00000104 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.8381183 1.8381183 -2.599509518 1.838117731 -1.838117731 -2.599510323 -3.205229222 -3.20522979 2.599509921" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.106925426546 REF_stress="8.630681582874845e-05 8.630681582874845e-05 -0.0001101789138239342 -0.0 0.0 0.00020015836011348046" REF_cohesion_energy=-12.95756825074568 pbc="T T T" -Tb -3.20523054 -3.20522997 -2.59950919 -0.00000000 -0.00000000 -0.00000000 -Au -2.12998787 -2.12998787 0.00000074 0.02633812 0.02633812 -0.00000000 -Au -1.07524342 -1.07524285 -2.59950919 -0.02633812 -0.02633812 0.00000000 -3 -Lattice="1.678062727 -1.678062727 1.678062727 3.672314329 3.672314329 0.0 -3.672314329 0.0 3.672314329" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7978.728412555289 REF_stress="0.000294728594479024 0.000294728594479024 0.000294728594479024 -1.1017891382393419e-05 1.1017891382393419e-05 -1.1017891382393419e-05" REF_cohesion_energy=-4.578344284618652 pbc="T T T" -Au 1.39934651 -1.39934651 1.39934651 -0.00080604 0.00080604 -0.00080604 -Au 0.17332031 -0.17332031 3.84563464 0.00080604 -0.00080604 0.00080604 -Kr 1.78345921 1.88885512 1.78345921 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.858503298 1.858503298 -2.628477626 1.858502723 -1.858502723 -2.62847844 -3.250337227 -3.250337802 2.628478033" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.20330023821 REF_stress="0.00011385154428473201 0.00011385154428473201 0.00011109707143913366 0.0 -0.0 -1.5608679458390678e-05" REF_cohesion_energy=-14.751579671608852 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -2.15017655 -2.15017655 0.00000000 -0.00046666 -0.00046666 -0.00000000 -Au -1.10016125 -1.10016067 -2.62847803 0.00046666 0.00046666 0.00000000 -2 -Lattice="2.883729794 0.0 0.0 0.0 2.883729794 0.0 0.0 0.0 2.883729794" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3979.859697452271 REF_stress="6.977997875515833e-05 6.977997875515833e-05 6.977997875515833e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.772196516441 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.44186490 1.44186490 1.44186490 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.610501727 -0.0 0.0 -0.0 3.610501727 0.0 -0.0 0.0 3.610501727" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10206.087888418691 REF_stress="-1.652683707359013e-05 -1.652683707359013e-05 -1.652683707359013e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=11.911184801907439 pbc="T T T" -Ce 1.80525086 1.80525086 1.80525086 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.649116132 1.649116132 -1.345202414 1.649116132 -1.649116132 -1.345202414 -8.088130133 -8.088130133 1.345202414" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3887.6819425136578 REF_stress="0.00011752417474552982 0.00011752417474552982 -0.00025800228987104596 0.0 0.0 4.866235360557094e-05" REF_cohesion_energy=-3.4611308593498507 pbc="T T T" -Au -5.39208765 -5.39208765 0.00000000 0.00000000 0.00000000 0.00000000 -He -2.50040418 -2.50040418 -1.34520241 0.00068366 0.00068366 -0.00000000 -He -0.19564098 -0.19564098 0.00000000 -0.00068366 -0.00068366 0.00000000 -2 -Lattice="3.562507724 -0.0 0.0 -0.0 3.562507724 -0.0 0.0 -0.0 3.562507724" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.596857218923 REF_stress="-0.0001083425985935353 -0.0001083425985935353 -0.0001083425985935353 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.580467104424315 pbc="T T T" -Pm 1.78125386 1.78125386 1.78125386 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.87364125 0.0 0.0 0.0 3.87364125 -0.0 -1.936820625 -1.936820625 6.978596908" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.8742962104625 REF_stress="0.0042327066060694725 0.0042327066060694725 0.0010219094257169898 -0.0 0.0 -0.0" REF_cohesion_energy=-8.972968006242809 pbc="T T T" -Sr 0.00000000 0.00000000 5.21221582 0.00000000 -0.00000000 -0.15324109 -Sr 1.93682063 1.93682063 1.76638109 -0.00000000 0.00000000 0.15324109 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.754040827 -0.0 0.0 0.0 2.754040827 0.0 -1.377020413 -1.377020413 6.305694103" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10065.053767385622 REF_stress="7.620708206155449e-05 7.620708206155449e-05 -0.0002791199150206333 0.0 0.0 -0.0" REF_cohesion_energy=-18.819519040620435 pbc="T T T" -Re 1.37702041 1.37702041 2.10189794 0.00000000 0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.07675861 -0.00000000 -0.00000000 0.00012521 -Au 0.00000000 0.00000000 4.12703728 0.00000000 0.00000000 -0.00012521 -3 -Lattice="-1.452926543 1.452926543 -1.642624626 1.452926543 -1.452926543 -1.642624626 -4.485830638 -4.485830638 1.642624626" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7683.323745676097 REF_stress="-9.365207675034407e-05 -9.365207675034407e-05 -0.00011660601713033036 0.0 0.0 -0.00025157518656464977" REF_cohesion_energy=-21.58565833479679 pbc="T T T" -V -1.43056961 -1.43056961 -1.64262330 0.00378852 0.00378852 -0.00000000 -V -0.06470657 -0.06470657 0.00000132 -0.00378852 -0.00378852 -0.00000000 -Au -2.99055341 -2.99055341 0.00000132 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.806576911 1.806576911 -2.554746775 1.806576352 -1.806576352 -2.554747566 -3.123705239 -3.123705798 2.554747171" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22055.166240975133 REF_stress="-0.00041317092683975325 -0.00041317092683975325 -0.00032961858385660315 -0.0 0.0 -6.794366352475943e-05" REF_cohesion_energy=-15.312043876932876 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au -2.09027814 -2.09027814 0.00000000 -0.00550756 -0.00550756 0.00000000 -Au -1.03342766 -1.03342710 -2.55474717 0.00550756 0.00550756 -0.00000000 -3 -Lattice="1.452082814 -1.452082814 1.452082814 5.163588064 5.163588064 -0.0 -5.163588064 -0.0 5.163588064" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3886.1737337394525 REF_stress="-6.335287544876216e-05 -6.335287544876216e-05 -6.335287544876216e-05 0.00016618652835110077 -0.00016618652835110077 0.00016618652835110077" REF_cohesion_energy=-1.9529220851445643 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -He -0.99515461 0.99515461 4.16843345 0.00000000 -0.00000000 0.00000000 -He 2.44723743 2.71635064 2.44723743 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.850588908 1.850588908 -2.619383008 1.850588335 -1.850588335 -2.619383818 -2.988071681 -2.988072254 2.619383413" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.628594991203 REF_stress="0.00025341150179504865 0.00025341150179504865 -0.0001634320555055024 0.0 -0.0 -0.00012670575089752432" REF_cohesion_energy=-12.240570565003509 pbc="T T T" -Sn 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -1.98351209 -1.98351209 0.00000000 0.00022420 0.00022420 -0.00000000 -Au -1.00456017 -1.00455959 -2.61938341 -0.00022420 -0.00022420 0.00000000 -3 -Lattice="3.539106375 -0.0 0.0 0.0 3.539106375 -0.0 -1.769553187 -1.769553187 6.161987031" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.968458615846 REF_stress="0.00021025809388067445 0.00021025809388067445 0.00012119680520632764 -0.0 0.0 0.0" REF_cohesion_energy=-15.198559822946663 pbc="T T T" -Y 0.00000000 0.00000000 4.41094771 -0.00000000 0.00000000 0.03475720 -Y 1.76955319 1.76955319 1.75103932 0.00000000 -0.00000000 -0.03475720 -Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.158799768 0.0 0.0 -0.0 3.158799768 0.0 -1.579399884 -1.579399884 4.751289811" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.144398176419 REF_stress="8.630681582874845e-05 8.630681582874845e-05 -0.00029564675209422343 -0.0 -0.0 0.0" REF_cohesion_energy=-9.942494554017685 pbc="T T T" -Zn 1.57939988 1.57939988 1.58376327 -0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.12075121 0.00000000 0.00000000 -0.00072222 -Au 0.00000000 0.00000000 3.04677533 -0.00000000 -0.00000000 0.00072222 -2 -Lattice="-1.354924578 1.354924578 -1.917711184 1.354924997 -1.354924997 -1.917710591 -2.590400616 -2.590400616 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8184.865386894665 REF_stress="-8.079787013755175e-05 -8.079787013755175e-05 0.00037460830700137627 0.0 -0.0 -0.00038562619838376967" REF_cohesion_energy=-11.553954478765263 pbc="T T T" -Fe 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -1.29520010 -1.29520052 -1.91771089 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.614744122 -1.614744122 1.614744122 3.235352745 3.235352745 -0.0 -3.235352745 0.0 3.235352745" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11383.935113506852 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -0.00020474914818947773 0.00020474914818947773 -0.00020474914818947773" REF_cohesion_energy=-11.14271405735235 pbc="T T T" -Ag 1.61669924 1.61865351 1.61669924 0.00000000 -0.00000000 -0.00000000 -Au 4.82635873 1.64434676 1.59100598 0.00901172 -0.00901172 0.00901172 -Au 0.02178386 -0.02178386 3.25713661 -0.00901172 0.00901172 -0.00901172 -2 -Lattice="-1.675380524 1.675380524 -2.36934844 1.675381042 -1.675381042 -2.369347707 -2.298556297 -2.298556297 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5393.114986718088 REF_stress="-3.1217358916781356e-05 -3.1217358916781356e-05 -8.5388658213549e-05 0.0 -0.0 5.50894569119671e-05" REF_cohesion_energy=-5.476935081488591 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -1.14927789 -1.14927841 -2.36934807 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.357696116 -0.0 0.0 -0.0 3.357696116 -0.0 0.0 -0.0 3.357696116" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5273.1615953792125 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -5.049866883596985e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.514930498512513 pbc="T T T" -Hf 1.67884806 1.67884806 1.67884806 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.541041721 1.541041721 -1.629084209 1.541041721 -1.541041721 -1.629084209 -4.796670233 -4.796670233 1.629084209" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8065.057342713682 REF_stress="-9.089760390474572e-05 -9.089760390474572e-05 -2.0199467534387938e-05 -0.0 -0.0 -2.4790255610385195e-05" REF_cohesion_energy=-27.126611189582036 pbc="T T T" -W -1.56461993 -1.56461993 -1.62908311 0.00031162 0.00031162 0.00000000 -W -0.03426834 -0.03426834 0.00000110 -0.00031162 -0.00031162 -0.00000000 -Au -3.19777925 -3.19777925 0.00000110 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.698903686 1.698903686 -2.403008986 1.69890316 -1.69890316 -2.403009729 -3.537882003 -3.537882529 2.403009358" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.719631802393 REF_stress="-0.0001028336529023386 -0.0001028336529023386 4.4071565529573677e-05 -0.0 0.0 -0.0001368054846647183" REF_cohesion_energy=-13.11639596589157 pbc="T T T" -Eu -1.00445023 -1.00444970 -2.40300868 -0.00360340 -0.00360340 0.00000000 -Eu -3.71272510 -3.71272458 -2.40300868 0.00360340 0.00360340 -0.00000000 -Au -2.35858740 -2.35858740 0.00000068 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.463185698 -3.463185698 3.463185698 2.231238111 2.231238111 -0.0 -2.231238111 0.0 2.231238111" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.951581244584 REF_stress="-0.00029197412163342563 -0.00029197412163342563 -0.00029197412163342563 9.365207675034407e-05 -9.365207675034407e-05 9.365207675034407e-05" REF_cohesion_energy=-10.840602235684855 pbc="T T T" -Ga 1.59231967 -1.59231967 3.82355917 -0.00953391 0.00953391 -0.00953391 -Ga 1.87086510 0.36037301 1.87086649 0.00953391 -0.00953391 0.00953391 -Au -0.00000046 0.00000046 0.00000092 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.144764196 0.0 0.0 0.0 3.144764196 0.0 0.0 0.0 3.144764196" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6326.615858788997 REF_stress="2.1117625149587388e-05 2.1117625149587388e-05 2.1117625149587388e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.498381096096637 pbc="T T T" -Re 1.57238210 1.57238210 1.57238210 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.644161018 -1.644161018 1.644161018 3.302891155 3.302891155 -0.0 -3.302891155 -0.0 3.302891155" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.59244662813 REF_stress="1.2854206612792324e-05 1.2854206612792324e-05 1.2854206612792324e-05 -1.3772364227991774e-05 1.3772364227991774e-05 -1.3772364227991774e-05" REF_cohesion_energy=-17.26019629533039 pbc="T T T" -Zr 1.64901815 1.65387415 1.64901787 0.00000000 0.00000000 0.00000000 -Au 4.67302593 1.93275753 1.37013448 0.00000051 -0.00000051 0.00000051 -Au 0.26917140 -0.26917025 3.57206227 -0.00000051 0.00000051 -0.00000051 -3 -Lattice="2.817783165 -0.0 0.0 -0.0 2.817783165 0.0 -1.408891582 -1.408891582 5.540697442" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.719235083153 REF_stress="-1.1936048997592873e-05 -1.1936048997592873e-05 -3.672630460797807e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-10.500150647422743 pbc="T T T" -Au 0.00000000 0.00000000 0.09133926 -0.00000000 -0.00000000 0.00419707 -Au 0.00000000 0.00000000 3.60245999 0.00000000 0.00000000 -0.00419707 -F 1.40889158 1.40889158 1.84689963 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.605813033 1.605813033 -2.27109142 1.605812537 -1.605812537 -2.271092122 -4.079813314 -4.079813811 2.271091771" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.832965283066 REF_stress="-7.896155490715285e-05 -7.896155490715285e-05 5.6007614527166554e-05 0.0 -0.0 -0.00019281309919188483" REF_cohesion_energy=-20.6564061737663 pbc="T T T" -Hf -1.39904370 -1.39904321 -2.27109113 0.00230782 0.00230782 -0.00000000 -Hf -4.04070778 -4.04070729 -2.27109113 -0.00230782 -0.00230782 -0.00000000 -Au -2.71987549 -2.71987549 0.00000064 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.654458368 -0.0 -0.0 -0.0 3.654458368 0.0 -0.0 0.0 3.654458368" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8810.666480265978 REF_stress="0.00013864179989511721 0.00013864179989511721 0.00013864179989511721 -0.0 -0.0 -0.0" REF_cohesion_energy=-4.427472999477686 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -I 1.82722918 1.82722918 1.82722918 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.42431497 1.42431497 -2.009149518 1.42431453 -1.42431453 -2.009150141 -4.369226918 -4.369227357 2.009149829" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.796030644195 REF_stress="-0.00014139627274071558 -0.00014139627274071558 0.0002791199150206333 -0.0 0.0 0.0003002375401702207" REF_cohesion_energy=-10.561543701494884 pbc="T T T" -Ag -1.45176425 -1.45176381 -2.00914926 0.00249037 0.00249037 -0.00000000 -Ag -0.00464445 -0.00464445 0.00000057 -0.00249037 -0.00249037 0.00000000 -Au -2.91281781 -2.91281781 0.00000057 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.532300169 1.532300169 -2.167024896 1.532299695 -1.532299695 -2.167025567 -2.167085815 -2.167085815 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6123.022271682092 REF_stress="-9.457023436554353e-05 -9.457023436554353e-05 -6.610734829436053e-05 0.0 -0.0 -3.1217358916781356e-05" REF_cohesion_energy=-12.264181018592353 pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -1.08354314 -1.08354267 -2.16702523 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.689801153 1.689801153 -1.377189772 1.689801153 -1.689801153 -1.377189772 -5.17664723 -5.17664723 1.377189772" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.112333675954 REF_stress="-0.00011752417474552982 -0.00011752417474552982 8.263418536795065e-05 -0.0 -0.0 -0.00015333232173830844" REF_cohesion_energy=-17.956562651752392 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -3.47318695 -3.47318695 0.00000000 -0.00004062 -0.00004062 0.00000000 -Au -1.70346028 -1.70346028 -1.37718977 0.00004062 0.00004062 -0.00000000 -3 -Lattice="2.365544641 -2.365544641 2.365544641 2.116768081 2.116768081 -0.0 -2.116768081 -0.0 2.116768081" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3908.992324722839 REF_stress="-0.00016618652835110077 -0.00016618652835110077 -0.00016618652835110077 -1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-15.86436363465873 pbc="T T T" -B 0.47718309 -0.47718309 2.59395242 -0.00000000 0.00000000 -0.00000000 -B 1.88836181 0.22840627 1.88836306 0.00000000 -0.00000000 0.00000000 -Au 0.00000013 -0.00000013 0.00000138 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.78253112 1.78253112 -2.520826756 1.782530568 -1.782530568 -2.520827536 -4.200436028 -4.200436579 2.520827146" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-31017.910609355295 REF_stress="0.001954757562759633 0.001954757562759633 0.002175115390407501 -0.0 0.0 -0.00021393072434147225" REF_cohesion_energy=-9.951170579191967 pbc="T T T" -Yb -1.62676095 -1.62676040 -2.52082643 -0.01574646 -0.01574646 0.00000000 -Yb -3.97382088 -3.97382033 -2.52082643 0.01574646 0.01574646 -0.00000000 -Au -2.80029064 -2.80029064 0.00000071 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.810742939 1.810742939 -2.560533033 1.810742379 -1.810742379 -2.560533826 -4.570852737 -4.570853297 2.56053343" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.274371969287 REF_stress="0.00010558812574793694 0.00010558812574793694 0.00025341150179504865 0.0 -0.0 -0.00014965969127751064" REF_cohesion_energy=-9.753427788386944 pbc="T T T" -Ca -1.83990338 -1.83990282 -2.56053271 -0.01166561 -0.01166561 0.00000000 -Ca -4.25456983 -4.25456927 -2.56053271 0.01166561 0.01166561 0.00000000 -Au -3.04723633 -3.04723633 0.00000072 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.479568653 -0.0 0.0 0.0 3.479568653 -0.0 -1.739784326 -1.739784326 4.905018877" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22129.43185336402 REF_stress="-0.00020015836011348046 -0.00020015836011348046 -0.00016067758265990404 -0.0 0.0 0.0" REF_cohesion_energy=-12.363454850121343 pbc="T T T" -Gd 0.00000000 0.00000000 3.10432822 0.00000000 -0.00000000 -0.00242789 -Gd 1.73978433 1.73978433 1.80069066 -0.00000000 0.00000000 0.00242789 -Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.696162405 1.696162405 -1.384816179 1.696162405 -1.696162405 -1.384816179 -5.130929169 -5.130929169 1.384816179" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.834459851629 REF_stress="-3.397183176237971e-05 -3.397183176237971e-05 1.5608679458390678e-05 -0.0 0.0 -8.906128867434682e-05" REF_cohesion_energy=-16.61570690672852 pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au -3.44025944 -3.44025944 0.00000000 -0.00032190 -0.00032190 0.00000000 -Au -1.69066973 -1.69066973 -1.38481618 0.00032190 0.00032190 -0.00000000 -3 -Lattice="3.750371313 0.0 0.0 0.0 3.750371313 0.0 -1.875185657 -1.875185657 5.701222034" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.61784302837 REF_stress="1.3772364227991774e-05 1.3772364227991774e-05 -6.427103306396161e-05 0.0 0.0 -0.0" REF_cohesion_energy=-9.116138218871129 pbc="T T T" -K 1.87518566 1.87518566 1.90040785 0.00000000 0.00000000 -0.00000000 -Au 1.87518566 1.87518566 4.95411112 -0.00000000 -0.00000000 0.00425260 -Au 0.00000000 0.00000000 4.54792661 0.00000000 0.00000000 -0.00425260 -3 -Lattice="3.618851031 -0.0 -0.0 0.0 3.618851031 -0.0 -1.809425515 -1.809425515 5.622577321" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27617.665407779914 REF_stress="-8.35523429831501e-05 -8.35523429831501e-05 8.079787013755175e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.680733057812176 pbc="T T T" -Er 0.00000000 0.00000000 4.02841220 -0.00000000 -0.00000000 -0.00295523 -Er 1.80942552 1.80942552 1.59416512 0.00000000 0.00000000 0.00295523 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.336858809 0.0 -0.0 -0.0 3.336858809 -0.0 -0.0 -0.0 3.336858809" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.194798703095 REF_stress="-9.181576151994517e-07 -9.181576151994517e-07 -9.181576151994517e-07 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.646884567465349 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.66842940 1.66842940 1.66842940 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.69884578 -1.69884578 1.69884578 3.336505383 3.336505383 0.0 -3.336505383 -0.0 3.336505383" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.75693684778 REF_stress="0.0003039101706310185 0.0003039101706310185 0.0003039101706310185 -3.305367414718026e-05 3.305367414718026e-05 -3.305367414718026e-05" REF_cohesion_energy=-6.597604226679323 pbc="T T T" -Cd 0.08766381 -0.08766381 3.42416829 0.00263101 -0.00263101 0.00263101 -Cd 1.61118257 1.72532281 1.61118167 -0.00263101 0.00263101 -0.00263101 -Au 0.00000030 -0.00000030 -0.00000060 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.87104261 -1.87104261 1.87104261 3.310374713 3.310374713 -0.0 -3.310374713 -0.0 3.310374713" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18652.205949695664 REF_stress="0.00035073620900619054 0.00035073620900619054 0.00035073620900619054 5.32531416815682e-05 -5.32531416815682e-05 5.32531416815682e-05" REF_cohesion_energy=-12.655311567465105 pbc="T T T" -Ho 1.72713955 1.58323517 1.72713920 -0.00000000 0.00000000 0.00000000 -Au 1.55920295 -1.55920295 1.55920260 -0.00000077 0.00000077 -0.00000077 -Au 0.45574404 -0.45574404 3.76611841 0.00000077 -0.00000077 0.00000077 -3 -Lattice="2.182584522 -2.182584522 2.182584522 3.407284145 3.407284145 0.0 -3.407284145 -0.0 3.407284145" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.61590193998 REF_stress="-0.00015425047935350788 -0.00015425047935350788 -0.00015425047935350788 5.5089456911967096e-06 -5.5089456911967096e-06 5.5089456911967096e-06" REF_cohesion_energy=-14.84600314708041 pbc="T T T" -Y 0.46036604 -0.46036604 3.86764906 -0.00084795 0.00084795 -0.00084795 -Y 1.72221923 1.68506492 1.72221810 0.00084795 -0.00084795 0.00084795 -Au 0.00000038 -0.00000038 -0.00000075 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.774508435 1.774508435 -2.510600685 1.774507885 -1.774507885 -2.510601462 -2.926567443 -2.926567993 2.510601073" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.627593798676 REF_stress="-0.00011568785951513091 -0.00011568785951513091 -2.2035782764786838e-05 -0.0 0.0 -1.744499468878958e-05" REF_cohesion_energy=-12.564074640176841 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au -1.94770413 -1.94770413 0.00000000 0.00030673 0.00030673 0.00000000 -Au -0.97886386 -0.97886331 -2.51060107 -0.00030673 -0.00030673 -0.00000000 -2 -Lattice="-2.047890608 2.047890608 -1.397369775 2.047890608 -2.047890608 -1.397369775 -3.120603824 -3.120603824 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7479.903562160477 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 0.00012670575089752432 0.0 -0.0 6.977997875515833e-05" REF_cohesion_energy=-7.289687329976914 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.56030191 -1.56030191 -1.39736977 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.052380306 -2.052380306 2.052380306 3.411673158 3.411673158 0.0 -3.411673158 0.0 3.411673158" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-31017.454039341508 REF_stress="-8.263418536795065e-05 -8.263418536795065e-05 -8.263418536795065e-05 0.0002681020236382399 -0.0002681020236382399 0.0002681020236382399" REF_cohesion_energy=-9.494600565405563 pbc="T T T" -Yb 0.32497542 -0.32497542 3.73664703 0.00972725 -0.00972725 0.00972725 -Yb 1.72740592 1.68426724 1.72740436 -0.00972725 0.00972725 -0.00972725 -Au 0.00000052 -0.00000052 -0.00000104 -0.00000000 0.00000000 0.00000000 -2 -Lattice="3.029667959 -0.0 -0.0 -0.0 3.029667959 0.0 0.0 -0.0 3.029667959" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3811.0067216745706 REF_stress="8.814313105914735e-05 8.814313105914735e-05 8.814313105914735e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.8379305213666157 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -He 1.51483398 1.51483398 1.51483398 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.543505804 -0.0 -0.0 -0.0 3.543505804 0.0 0.0 0.0 3.543505804" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12934.317704878462 REF_stress="-2.1117625149587388e-05 -2.1117625149587388e-05 -2.1117625149587388e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.725120295463057 pbc="T T T" -Gd 1.77175290 1.77175290 1.77175290 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.149727066 2.149727066 -1.705487636 2.149727066 -2.149727066 -1.705487636 -3.334416064 -3.334416064 1.705487636" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5056.015856778135 REF_stress="-0.00033237305670220154 -0.00033237305670220154 0.00019924020249828103 0.0 0.0 8.997944628954627e-05" REF_cohesion_energy=-9.927999862974502 pbc="T T T" -Au -2.22294320 -2.22294320 0.00000000 0.00000000 0.00000000 0.00000000 -F -1.37152970 -1.37152970 -1.70548764 -0.00616525 -0.00616525 0.00000000 -F -3.07435671 -3.07435671 -1.70548764 0.00616525 0.00616525 -0.00000000 -3 -Lattice="1.57520409 -1.57520409 1.57520409 3.043574757 3.043574757 -0.0 -3.043574757 -0.0 3.043574757" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.348872185193 REF_stress="0.0002433117680278547 0.0002433117680278547 0.0002433117680278547 0.0002653475507926415 -0.0002653475507926415 0.0002653475507926415" REF_cohesion_energy=-9.047111252873037 pbc="T T T" -Li -0.08438208 0.08438208 2.95919378 0.00753590 -0.00753590 0.00753590 -Li 1.65958544 1.38398932 1.65958655 -0.00753590 0.00753590 -0.00753590 -Au -0.00000037 0.00000037 0.00000074 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.418214154 1.418214154 -2.006444349 1.418213715 -1.418213715 -2.00644497 -3.876620079 -3.876620518 2.00644466" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.874463366581 REF_stress="-0.00021576703957187115 -0.00021576703957187115 0.00018546783827028926 -0.0 0.0 -0.0002717746540990377" REF_cohesion_energy=-13.824666639578936 pbc="T T T" -Ni 1.41821371 -1.41821371 -2.00644440 -0.00000000 -0.00000000 -0.00000000 -Au -2.67999967 -2.67999967 0.00000057 0.00262921 0.00262921 -0.00000000 -Au -1.19662085 -1.19662041 -2.00644409 -0.00262921 -0.00262921 -0.00000000 -3 -Lattice="-1.632031664 1.632031664 -2.307960803 1.632031159 -1.632031159 -2.307961517 -2.968366157 -2.968366662 2.30796116" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.454903600443 REF_stress="-0.00023872097995185744 -0.00023872097995185744 -0.00022770308856946402 0.0 -0.0 -1.9281309919188485e-05" REF_cohesion_energy=-15.647682560742396 pbc="T T T" -Mn -1.33633467 -4.60039749 -0.00000036 0.00000000 0.00000000 0.00000000 -Au -2.01332954 -2.01332954 0.00000000 0.00141591 0.00141591 -0.00000000 -Au -0.95503647 -0.95503597 -2.30796116 -0.00141591 -0.00141591 -0.00000000 -3 -Lattice="3.411742449 -0.0 0.0 -0.0 3.411742449 -0.0 -1.705871224 -1.705871224 4.220223905" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.60592439386 REF_stress="-0.00019832204488308156 -0.00019832204488308156 0.0002056673058046772 -0.0 -0.0 -0.0" REF_cohesion_energy=-16.359253648059166 pbc="T T T" -Ti 1.70587122 1.70587122 1.40674085 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.01228715 0.00000000 0.00000000 0.00636554 -Au 0.00000000 0.00000000 2.80119455 -0.00000000 -0.00000000 -0.00636554 -2 -Lattice="-1.673998475 1.673998475 -1.356291414 1.673998475 -1.673998475 -1.356291414 -3.438952046 -3.438952046 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6438.209166460056 REF_stress="8.263418536795065e-05 8.263418536795065e-05 8.997944628954627e-05 -0.0 0.0 2.2953940379986292e-05" REF_cohesion_energy=-14.170166087955295 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.71947602 -1.71947602 -1.35629141 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.808781442 -1.808781442 1.808781442 3.371489528 3.371489528 0.0 -3.371489528 0.0 3.371489528" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.587970864435 REF_stress="0.00018454968065508977 0.00018454968065508977 0.00018454968065508977 -3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=-9.923121014733624 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -0.21943911 0.21943911 3.15205042 -0.00000000 0.00000000 -0.00000000 -Au 2.02822055 1.34326898 2.02822055 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-1.761574628 1.761574628 -2.490960212 1.761574083 -1.761574083 -2.490960983 -3.061834936 -3.061835482 2.490960597" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9012.139452526977 REF_stress="1.652683707359013e-05 1.652683707359013e-05 -0.00023229387664546128 -0.0 0.0 0.00026626570840784103" REF_cohesion_energy=-17.376016994176098 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.03460969 -2.03460969 0.00000000 0.00794265 0.00794265 -0.00000000 -Au -1.02722579 -1.02722525 -2.49096060 -0.00794265 -0.00794265 0.00000000 -2 -Lattice="3.922580182 0.0 0.0 0.0 3.922580182 0.0 0.0 0.0 3.922580182" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9586.088751484254 REF_stress="2.8462886071183002e-05 2.8462886071183002e-05 2.8462886071183002e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.333223912753965 pbc="T T T" -Ba 1.96129009 1.96129009 1.96129009 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.318849694 -3.318849694 3.318849694 2.520332716 2.520332716 -0.0 -2.520332716 0.0 2.520332716" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.814441883573 REF_stress="2.4790255610385195e-05 2.4790255610385195e-05 2.4790255610385195e-05 6.427103306396162e-06 -6.427103306396162e-06 6.427103306396162e-06" REF_cohesion_energy=-14.898432306672476 pbc="T T T" -Pm 1.20223976 -1.20223976 3.72257361 -0.00082687 0.00082687 -0.00082687 -Pm 2.11660918 0.40372353 2.11661031 0.00082687 -0.00082687 0.00082687 -Au -0.00000038 0.00000038 0.00000076 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.525503896 2.525503896 -2.141285596 2.525503896 -2.525503896 -2.141285596 -5.061509322 -5.061509322 2.141285596" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4282.1302105019495 REF_stress="-9.181576151994517e-07 -9.181576151994517e-07 -0.00013313285420392051 -0.0 -0.0 -8.263418536795066e-06" REF_cohesion_energy=-16.888931463489826 pbc="T T T" -Au -3.37434006 -3.37434006 0.00000000 0.00000000 0.00000000 0.00000000 -N -2.95175292 -2.95175292 -2.14128560 0.00603361 0.00603361 -0.00000000 -N -3.79692721 -3.79692721 -2.14128560 -0.00603361 -0.00603361 0.00000000 -3 -Lattice="-1.822516159 1.822516159 -2.577396057 1.822515595 -1.822515595 -2.577396854 -3.177953722 -3.177954286 2.577396455" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.309147169562 REF_stress="4.590788075997259e-06 4.590788075997259e-06 -0.00011752417474552982 -0.0 0.0 0.00012303312043672652" REF_cohesion_energy=-12.154271803359734 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au -2.11467573 -2.11467573 0.00000000 0.00256159 0.00256159 0.00000000 -Au -1.06327856 -1.06327799 -2.57739646 -0.00256159 -0.00256159 0.00000000 -2 -Lattice="3.474151753 0.0 0.0 0.0 3.474151753 0.0 0.0 0.0 3.474151753" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4288.232801028911 REF_stress="1.1017891382393419e-05 1.1017891382393419e-05 1.1017891382393419e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-4.72163890452066 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Br 1.73707588 1.73707588 1.73707588 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.602754102 -2.602754544 2.602754112 2.316761515 2.316761672 -3.01e-07 -2.316761733 -8.3e-08 2.316761684" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7718.529016691395 REF_stress="-6.518919067916107e-05 -6.518919067916107e-05 -6.518919067916107e-05 -6.427103306396161e-05 6.427103306396161e-05 -6.427103306396161e-05" REF_cohesion_energy=-13.32474510346492 pbc="T T T" -Au -2.18149988 -0.13526315 2.45202614 0.00783801 -0.00783801 0.00783801 -Au 0.82765114 -0.82765309 3.14441554 -0.00783672 0.00783672 -0.00783698 -C 1.63983766 0.67692230 1.63984052 -0.00000129 0.00000129 -0.00000129 -3 -Lattice="-1.379761472 1.379761472 -1.951758827 1.379761045 -1.379761045 -1.95175943 -4.193457575 -4.193458002 1.951759128" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.690021943246 REF_stress="-0.00020291283295907883 -0.00020291283295907883 0.00027728359979023443 -0.0 0.0 -0.0003892988288445675" REF_cohesion_energy=-22.60282800974528 pbc="T T T" -Ir -1.31540917 -1.31540874 -1.95175858 -0.00873712 -0.00873712 0.00000000 -Ir -0.08241141 -0.08241141 0.00000055 0.00873712 0.00873712 0.00000000 -Au -2.79563907 -2.79563907 0.00000055 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.612042332 -1.612042332 1.612042332 3.020757544 3.020757544 -0.0 -3.020757544 0.0 3.020757544" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.609978655794 REF_stress="0.00022403045810866622 0.00022403045810866622 0.00022403045810866622 -0.0001634320555055024 0.0001634320555055024 -0.0001634320555055024" REF_cohesion_energy=-10.390894220064183 pbc="T T T" -Au 0.11171414 -0.11171414 0.11171414 -0.00162442 0.00162442 -0.00162442 -Au -0.04393806 0.04393806 2.97681948 0.00162442 -0.00162442 0.00162442 -F 1.54426681 1.47649073 1.54426681 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.791471845 1.791471845 -2.533512353 1.79147129 -1.79147129 -2.533513137 -2.533516084 -2.533516084 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10561.455127714866 REF_stress="5.876208737276491e-05 5.876208737276491e-05 5.968024498796436e-05 0.0 -0.0 -3.672630460797807e-06" REF_cohesion_energy=-10.120177800365127 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au -1.26675832 -1.26675776 -2.53351275 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.671749193 1.671749193 -1.363622723 1.671749193 -1.671749193 -1.363622723 -8.166679856 -8.166679856 1.363622723" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7550.423992738875 REF_stress="0.00011476970189993147 0.00011476970189993147 0.00010926075620873476 0.0 0.0 -6.427103306396162e-06" REF_cohesion_energy=-7.138430933570817 pbc="T T T" -Au -5.03584193 -5.03584193 0.00000000 -0.00108475 -0.00108475 0.00000000 -Au -3.13083793 -3.13083793 -1.36362272 0.00108475 0.00108475 -0.00000000 -He 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.549760026 0.0 -0.0 0.0 3.549760026 -0.0 -1.774880013 -1.774880013 4.138229829" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.627590397253 REF_stress="-0.00015425047935350788 -0.00015425047935350788 -0.00034339094808459494 -0.0 0.0 0.0" REF_cohesion_energy=-12.564071238753968 pbc="T T T" -Ge 1.77488001 1.77488001 1.37941031 0.00000000 0.00000000 0.00000000 -Au 1.77488001 1.77488001 4.13361333 -0.00000000 -0.00000000 -0.00269426 -Au 0.00000000 0.00000000 2.76343711 0.00000000 0.00000000 0.00269426 -2 -Lattice="2.996953767 -0.0 0.0 -0.0 2.996953767 -0.0 -0.0 -0.0 2.996953767" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7795.353478909519 REF_stress="-0.0001028336529023386 -0.0001028336529023386 -0.0001028336529023386 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.698094866518659 pbc="T T T" -Co 1.49847688 1.49847688 1.49847688 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.501330536 -1.501330536 1.501330536 3.280851317 3.280851317 0.0 -3.280851317 0.0 3.280851317" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4119.1040018206495 REF_stress="0.00012762390851272379 0.00012762390851272379 0.00012762390851272379 3.305367414718026e-05 -3.305367414718026e-05 3.305367414718026e-05" REF_cohesion_energy=-14.108689554729608 pbc="T T T" -P -1.09361693 1.09361693 2.18723361 0.00000000 -0.00000000 0.00000000 -P 2.59494781 0.68590350 2.59494704 -0.00000000 0.00000000 -0.00000000 -Au 1.50133071 1.77952061 4.78218125 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.940527838 -1.940527838 1.940527838 3.377570367 3.377570367 -0.0 -3.377570367 -0.0 3.377570367" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27617.36850790804 REF_stress="0.0001634320555055024 0.0001634320555055024 0.0001634320555055024 -1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-10.383833185936965 pbc="T T T" -Er 0.16160106 -0.16160145 3.53917142 0.00078676 -0.00078676 0.00078676 -Er 1.77892652 1.59864345 1.77892652 -0.00078676 0.00078676 -0.00078676 -Au -0.00000013 -0.00000026 -0.00000013 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.513992399 -0.0 0.0 -0.0 3.513992399 0.0 -0.0 0.0 3.513992399" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16499.672799371147 REF_stress="0.00013221469658872105 0.00013221469658872105 0.00013221469658872105 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.985474049048207 pbc="T T T" -Tm 1.75699620 1.75699620 1.75699620 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.842497183 1.842497183 -2.605667505 1.842496613 -1.842496613 -2.605668311 -3.224274693 -3.224275263 2.605667908" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.392030040095 REF_stress="-0.00013955995751031665 -0.00013955995751031665 -0.00014231443035591501 0.0 -0.0 9.181576151994517e-07" REF_cohesion_energy=-13.415256143694933 pbc="T T T" -Eu 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.13476016 -2.13476016 0.00000000 0.00026868 0.00026868 0.00000000 -Au -1.08951510 -1.08951453 -2.60566791 -0.00026868 -0.00026868 0.00000000 -3 -Lattice="1.888925378 -1.888925378 1.888925378 3.337283484 3.337283484 -0.0 -3.337283484 -0.0 3.337283484" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-26087.54742771988 REF_stress="-0.0001918949415766854 -0.0001918949415766854 -0.0001918949415766854 6.427103306396161e-05 -6.427103306396161e-05 6.427103306396161e-05" REF_cohesion_energy=-10.796463419781503 pbc="T T T" -Ho 0.05130431 -0.05130473 3.38858780 -0.00130535 0.00130535 -0.00130535 -Ho 1.83762079 1.49966228 1.83762079 0.00130535 -0.00130535 0.00130535 -Au -0.00000014 -0.00000028 -0.00000014 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.871618932 -2.871618932 2.871618932 2.219218244 2.219218244 -0.0 -2.219218244 0.0 2.219218244" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8033.4151707106475 REF_stress="-6.794366352475943e-05 -6.794366352475943e-05 -6.794366352475943e-05 -0.00014139627274071558 0.00014139627274071558 -0.00014139627274071558" REF_cohesion_energy=-12.222233669976958 pbc="T T T" -Au 0.08919228 -0.08919228 0.08919228 -0.00246389 0.00246389 -0.00246389 -Au 1.08548225 -1.08548225 3.30470050 0.00246389 -0.00246389 0.00246389 -O 1.69694639 0.52227186 1.69694639 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.7234986 1.7234986 -2.435332211 1.723498067 -1.723498067 -2.435332965 -3.275218874 -3.275219407 2.435332588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.69652306126 REF_stress="-0.00016067758265990404 -0.00016067758265990404 -0.00014506890320151335 0.0 -0.0 -4.5907880759972583e-05" REF_cohesion_energy=-8.682896180600437 pbc="T T T" -Mg -1.16961560 -1.16961507 -2.43533190 0.00056616 0.00056616 -0.00000000 -Mg -3.19734402 -3.19734348 -2.43533190 -0.00056616 -0.00056616 -0.00000000 -Au -2.18347954 -2.18347954 0.00000069 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.570539216 -1.570539216 1.570539216 3.242627807 3.242627807 0.0 -3.242627807 0.0 3.242627807" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.228362088905 REF_stress="0.00013221469658872105 0.00013221469658872105 0.00013221469658872105 8.35523429831501e-05 -8.35523429831501e-05 8.35523429831501e-05" REF_cohesion_energy=-15.981691343104103 pbc="T T T" -Ti 1.60438937 1.63823871 1.60438937 -0.00000000 -0.00000000 -0.00000000 -Au 1.30878304 -1.30878277 1.30878304 0.00000000 -0.00000000 0.00000000 -Au 0.22790711 -0.22790683 3.47053491 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="-1.423809596 1.423809596 -2.012455991 1.423810037 -1.423810037 -2.012455368 -2.825285418 -2.825285418 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5359.913326496125 REF_stress="3.2135516531980806e-05 3.2135516531980806e-05 -9.181576151994517e-06 -0.0 0.0 -2.7544728455983548e-06" REF_cohesion_energy=-11.783426402424993 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.41264249 -1.41264293 -2.01245568 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.598154827 -1.598154827 1.598154827 2.812111 2.812111 0.0 -2.812111 -0.0 2.812111" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9480.705216171611 REF_stress="-0.00024147545279745578 -0.00024147545279745578 -0.00024147545279745578 -4.2235250299174776e-05 4.2235250299174776e-05 -4.2235250299174776e-05" REF_cohesion_energy=-21.44108604851135 pbc="T T T" -Mn -0.13663924 0.13663924 2.67547305 -0.00257187 0.00257187 -0.00257187 -Mn 1.73479320 1.07731780 1.73479449 0.00257187 -0.00257187 0.00257187 -Au -0.00000043 0.00000043 0.00000086 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.337988895 1.337988895 -1.891319651 1.337988481 -1.337988481 -1.891320237 -3.771385382 -3.771385796 1.891319944" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9481.226434719068 REF_stress="8.17160277527512e-05 8.17160277527512e-05 -2.9381043686382456e-05 -0.0 0.0 0.00012946022374312269" REF_cohesion_energy=-21.962304595968817 pbc="T T T" -Mn -1.06678912 -1.06678870 -1.89131941 0.00194658 0.00194658 -0.00000000 -Mn -0.19034092 -0.19034092 0.00000053 -0.00194658 -0.00194658 -0.00000000 -Au -2.51425771 -2.51425771 0.00000053 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.904222246 -0.0 0.0 -0.0 2.904222246 -0.0 -1.452111123 -1.452111123 4.833225895" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8032.872467959289 REF_stress="0.00015700495219910624 0.00015700495219910624 0.00022586677333906514 0.0 0.0 0.0" REF_cohesion_energy=-11.679530918618184 pbc="T T T" -Au 0.00000000 0.00000000 0.16100662 -0.00000000 0.00000000 0.00191650 -Au 0.00000000 0.00000000 3.06114417 0.00000000 -0.00000000 -0.00191650 -O 1.45211112 1.45211112 1.61107540 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.337525735 0.0 -0.0 0.0 3.337525735 -0.0 -1.668762868 -1.668762868 4.205474062" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.540498657989 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 2.9381043686382456e-05 0.0 0.0 0.0" REF_cohesion_energy=-16.49629900918808 pbc="T T T" -V 1.66876287 1.66876287 1.40182458 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.02290308 0.00000000 0.00000000 0.00620921 -Au 0.00000000 0.00000000 2.78074607 -0.00000000 -0.00000000 -0.00620921 -2 -Lattice="3.192959144 -0.0 0.0 0.0 3.192959144 -0.0 0.0 -0.0 3.192959144" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.474529836307 REF_stress="4.590788075997259e-06 4.590788075997259e-06 4.590788075997259e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.450778748207085 pbc="T T T" -W 1.59647957 1.59647957 1.59647957 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.718629731 -1.718629731 1.718629731 3.261981655 3.261981655 -0.0 -3.261981655 -0.0 3.261981655" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8726.950439432214 REF_stress="0.00012027864759112817 0.00012027864759112817 0.00012027864759112817 -1.4690521843191228e-05 1.4690521843191228e-05 -1.4690521843191228e-05" REF_cohesion_energy=-14.522430718712712 pbc="T T T" -Sc 1.66020419 1.60177746 1.66020419 0.00000000 0.00000000 0.00000000 -Au 4.69417351 1.82978980 1.43219186 0.00000000 -0.00000000 0.00000000 -Au 0.34486460 -0.34486460 3.60684626 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.665600066 -3.665600066 3.665600066 2.478351021 2.478351021 -0.0 -2.478351021 0.0 2.478351021" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.8680312115375 REF_stress="0.00025708413225584645 0.00025708413225584645 0.00025708413225584645 -0.0003029920130158191 0.0003029920130158191 -0.0003029920130158191" REF_cohesion_energy=-9.979359831837428 pbc="T T T" -In 1.71092268 -1.71092268 4.18927633 -0.01379474 0.01379474 -0.01379474 -In 1.95467563 0.52367539 1.95467826 0.01379474 -0.01379474 0.01379474 -Au -0.00000088 0.00000088 0.00000175 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.292210524 0.0 0.0 0.0 3.292210524 0.0 0.0 0.0 3.292210524" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3984.6339796502684 REF_stress="-3.672630460797807e-05 -3.672630460797807e-05 -3.672630460797807e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.322058738408487 pbc="T T T" -As 1.64610526 1.64610526 1.64610526 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.402473156 1.402473156 -1.983280585 1.40247359 -1.40247359 -1.983279971 -2.441856555 -2.441856555 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8405.796558793414 REF_stress="-0.00025892044748624537 -0.00025892044748624537 4.2235250299174776e-05 0.0 -0.0 -0.00024055729518225634" REF_cohesion_energy=-9.863532718512943 pbc="T T T" -Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.22092806 -1.22092849 -1.98328028 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.651246428 1.651246428 -2.335137277 1.651245917 -1.651245917 -2.335138 -4.049095419 -4.04909593 2.335137639" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.522843333234 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -8.906128867434682e-05 0.0 -0.0 3.305367414718026e-05" REF_cohesion_energy=-15.017137862534582 pbc="T T T" -Sc -1.49537800 -1.49537749 -2.33513698 -0.00059470 -0.00059470 0.00000000 -Sc -3.90341629 -3.90341578 -2.33513698 0.00059470 0.00059470 -0.00000000 -Au -2.69939689 -2.69939689 0.00000066 0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.762793413 1.762793413 -2.492973078 1.762792868 -1.762792868 -2.49297385 -2.492972288 -2.492972288 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.650811464095 REF_stress="-9.273391913514463e-05 -9.273391913514463e-05 -8.906128867434682e-05 -0.0 0.0 8.263418536795066e-06" REF_cohesion_energy=-8.216943987996274 pbc="T T T" -Ho 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -1.24648642 -1.24648587 -2.49297346 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.481081981 0.0 -0.0 0.0 3.481081981 -0.0 -0.0 -0.0 3.481081981" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.349649584731 REF_stress="1.2854206612792324e-05 1.2854206612792324e-05 1.2854206612792324e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.078395810631264 pbc="T T T" -Sn 1.74054099 1.74054099 1.74054099 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.552713635 -1.552713635 1.552713635 3.098110513 3.098110513 -0.0 -3.098110513 0.0 3.098110513" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.996217385804 REF_stress="-0.00025800228987104596 -0.00025800228987104596 -0.00025800228987104596 -8.630681582874845e-05 8.630681582874845e-05 -8.630681582874845e-05" REF_cohesion_energy=-17.30883017290398 pbc="T T T" -Rh -0.25634615 0.25634615 2.84176383 -0.00000000 0.00000000 -0.00000000 -Rh 1.80906086 1.28904966 1.80906032 0.00000000 -0.00000000 0.00000000 -Au -1.54539634 -1.55271417 4.65082415 -0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.785031592 1.785031592 -2.524421787 1.78503104 -1.78503104 -2.524422568 -2.524344024 -2.524344024 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10953.5084894276 REF_stress="-0.00020933993626547502 -0.00020933993626547502 -0.00020658546341987663 0.0 -0.0 -8.263418536795066e-06" REF_cohesion_energy=-9.977620925201336 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -1.26217229 -1.26217174 -2.52442218 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.742320845 -0.0 -0.0 0.0 2.742320845 0.0 -1.371160423 -1.371160423 5.850072949" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9639.484417776133 REF_stress="-0.00029748306732462236 -0.00029748306732462236 0.00026902018125343936 0.0 -0.0 0.0" REF_cohesion_energy=-17.79703056323342 pbc="T T T" -Rh 0.00000000 0.00000000 3.79377611 0.00000000 -0.00000000 0.00450612 -Rh 1.37116042 1.37116042 2.05629684 -0.00000000 0.00000000 -0.00450612 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.475840705 -1.475840705 1.475840705 4.673266204 4.673266204 -0.0 -4.673266204 -0.0 4.673266204" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5387.865855123141 REF_stress="0.0002488207137190514 0.0002488207137190514 0.0002488207137190514 -0.00025983860510144484 0.00025983860510144484 -0.00025983860510144484" REF_cohesion_energy=-1.9318463480412902 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ne -0.46952659 0.46952659 4.20373962 -0.00039209 0.00039209 -0.00039209 -Ne 1.94536729 2.72789891 1.94536729 0.00039209 -0.00039209 0.00039209 -2 -Lattice="-2.05358763 2.05358763 -1.348254138 2.05358763 -2.05358763 -1.348254138 -2.056630853 -2.056630853 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3753.1470116687724 REF_stress="1.744499468878958e-05 1.744499468878958e-05 -4.866235360557094e-05 0.0 -0.0 -2.9381043686382456e-05" REF_cohesion_energy=-6.743347703077234 pbc="T T T" -H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.02831543 -1.02831543 -1.34825414 0.00000000 0.00000000 0.00000000 -2 -Lattice="-2.552730201 2.552730201 -1.475499222 2.552730201 -2.552730201 -1.475499222 -2.097495621 -2.097495621 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3980.435842314117 REF_stress="0.00014874153366231118 0.00014874153366231118 0.00016618652835110077 -0.0 -0.0 0.00012946022374312269" REF_cohesion_energy=-9.348341378286932 pbc="T T T" -Au -1.04874781 -1.04874781 -1.47550017 -0.00000000 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000095 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.755668829 -0.0 0.0 0.0 2.755668829 0.0 -1.377834415 -1.377834415 5.812947088" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.790826220087 REF_stress="0.00012486943566712542 0.00012486943566712542 0.00011201522905433311 0.0 -0.0 0.0" REF_cohesion_energy=-15.362623152086599 pbc="T T T" -Fe 1.37783441 1.37783441 1.93764912 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.13959698 0.00000000 0.00000000 -0.01264391 -Au 0.00000000 0.00000000 3.73570126 -0.00000000 -0.00000000 0.01264391 -2 -Lattice="3.005443757 0.0 0.0 0.0 3.005443757 0.0 0.0 0.0 3.005443757" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8405.804392950831 REF_stress="-0.00012670575089752432 -0.00012670575089752432 -0.00012670575089752432 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.871366875930107 pbc="T T T" -Ni 1.50272188 1.50272188 1.50272188 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.844697945 -1.844697945 1.844697945 3.324554071 3.324554071 0.0 -3.324554071 0.0 3.324554071" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.17441360418 REF_stress="-8.263418536795066e-06 -8.263418536795066e-06 -8.263418536795066e-06 -1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-13.025056428381504 pbc="T T T" -Tb 1.72308455 1.60147020 1.72308455 -0.00000000 -0.00000000 -0.00000000 -Au 1.53725127 -1.53725058 1.53725127 -0.00000309 0.00000309 -0.00000309 -Au 0.42906171 -0.42906103 3.75361579 0.00000309 -0.00000309 0.00000309 -3 -Lattice="-1.38478053 1.38478053 -1.958868571 1.384780101 -1.384780101 -1.958869177 -4.474363009 -4.474363438 1.958868874" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.587498752806 REF_stress="0.00027728359979023443 0.00027728359979023443 -1.4690521843191228e-05 0.0 -0.0 0.00019832204488308156" REF_cohesion_energy=-18.843895399704707 pbc="T T T" -Mo 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -3.03401390 -3.03401390 0.00000000 0.01437350 0.01437350 0.00000000 -Au -1.44034954 -1.44034911 -1.95886887 -0.01437350 -0.01437350 0.00000000 -3 -Lattice="3.319041228 -3.319041228 3.319041228 2.244253731 2.244253731 0.0 -2.244253731 -0.0 2.244253731" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.296226822471 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 2.570841322558465e-05 -2.570841322558465e-05 2.570841322558465e-05" REF_cohesion_energy=-13.405741636321181 pbc="T T T" -Si 1.85443233 0.38982229 1.85443233 -0.00000000 -0.00000000 -0.00000000 -Au 0.09005021 -0.09004933 0.09005021 0.00078059 -0.00078059 0.00078059 -Au 1.37456072 -1.37455983 3.61881445 -0.00078059 0.00078059 -0.00078059 -2 -Lattice="-1.779366857 1.779366857 -1.412453664 1.779366857 -1.779366857 -1.412453664 -2.72455077 -2.72455077 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4396.6054986957715 REF_stress="6.794366352475943e-05 6.794366352475943e-05 0.00011385154428473201 0.0 -0.0 7.528892444635504e-05" REF_cohesion_energy=-6.503184912141478 pbc="T T T" -Au -1.36227598 -1.36227598 -1.41245485 0.00000000 0.00000000 0.00000000 -F -0.00000060 -0.00000060 -0.00000119 0.00000000 0.00000000 -0.00000000 -2 -Lattice="3.556926786 -0.0 0.0 -0.0 3.556926786 0.0 0.0 0.0 3.556926786" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11856.966021701937 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -1.5608679458390678e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.237979718236602 pbc="T T T" -Sm 1.77846339 1.77846339 1.77846339 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.472042307 -0.0 -0.0 0.0 3.472042307 0.0 -1.736021154 -1.736021154 4.441148614" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.182184291985 REF_stress="-7.98797125223523e-05 -7.98797125223523e-05 -8.906128867434682e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.427362003285452 pbc="T T T" -Cd 1.73602115 1.73602115 1.48038264 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.00095035 0.00000000 -0.00000000 0.00014013 -Au 0.00000000 0.00000000 2.96171562 -0.00000000 0.00000000 -0.00014013 -3 -Lattice="1.668978834 -1.668978834 1.668978834 3.200572102 3.200572102 0.0 -3.200572102 0.0 3.200572102" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.3719716411815 REF_stress="-0.00023963913756705688 -0.00023963913756705688 -0.00023963913756705688 0.0003057464858614174 -0.0003057464858614174 0.0003057464858614174" REF_cohesion_energy=-10.690002222700969 pbc="T T T" -Mg 1.62318403 1.57738836 1.62318403 0.00000000 0.00000000 0.00000000 -Au 0.01715146 -0.01715117 0.01715146 -0.01816999 0.01816999 -0.01816999 -Au 0.02864450 -0.02864421 3.22921661 0.01816999 -0.01816999 0.01816999 -3 -Lattice="-1.917738827 1.917738827 -2.708689534 1.917738234 -1.917738234 -2.708690373 -3.299423201 -3.299423793 2.708689953" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.168532507003 REF_stress="0.00023137571903026182 0.00023137571903026182 -0.00017904073496389307 0.0 -0.0 0.00014965969127751064" REF_cohesion_energy=-15.070249219901598 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -2.18385279 -2.18385279 0.00000000 0.00429194 0.00429194 -0.00000000 -Au -1.11557101 -1.11557041 -2.70868995 -0.00429194 -0.00429194 0.00000000 -2 -Lattice="-1.517377809 1.517377809 -2.145629147 1.517378278 -1.517378278 -2.145628483 -2.890428161 -2.890428161 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.869822192811 REF_stress="-1.8363152303989035e-05 -1.8363152303989035e-05 9.181576151994517e-06 -0.0 0.0 -4.0398935068775876e-05" REF_cohesion_energy=-12.654342512110816 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -1.44521385 -1.44521432 -2.14562881 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.844605225 1.844605225 -2.664025128 1.844604642 -1.844604642 -2.664025935 -3.03098572 -3.030986303 2.664025532" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.730695797323 REF_stress="0.00035165436662139 0.00035165436662139 -8.5388658213549e-05 0.0 -0.0 -0.00014690521843191228" REF_cohesion_energy=-10.06584594762171 pbc="T T T" -Tl -2.02065829 -2.02065829 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au -0.99077522 -0.99077464 -2.66402553 -0.00080296 -0.00080296 -0.00000000 -Au -0.01955563 -0.01955563 0.00000000 0.00080296 0.00080296 0.00000000 -3 -Lattice="2.772786175 -0.0 -0.0 -0.0 2.772786175 0.0 -1.386393088 -1.386393088 7.241692759" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.487888085772 REF_stress="-0.00015241416412310898 -0.00015241416412310898 -0.00013129653897352159 0.0 0.0 0.0" REF_cohesion_energy=-12.980816914152456 pbc="T T T" -As 0.00000000 0.00000000 4.99693473 -0.00000000 0.00000000 -0.00047411 -As 1.38639309 1.38639309 2.24475803 0.00000000 -0.00000000 0.00047411 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-2.498872625 2.498872625 -1.736884068 2.498872625 -2.498872625 -1.736884068 -2.419238136 -2.419238136 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4064.0723169254024 REF_stress="1.2854206612792324e-05 1.2854206612792324e-05 -9.089760390474572e-05 -0.0 0.0 -2.754472845598355e-05" REF_cohesion_energy=-7.533828024102149 pbc="T T T" -Au -1.20961949 -1.20961949 -1.73688492 0.00000000 0.00000000 -0.00000000 -S -0.00000042 -0.00000042 -0.00000085 0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.822124279 -1.822124279 1.822124279 3.335945487 3.335945487 0.0 -3.335945487 -0.0 3.335945487" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.969988430716 REF_stress="0.00014139627274071558 0.00014139627274071558 0.00014139627274071558 6.610734829436053e-05 -6.610734829436053e-05 6.610734829436053e-05" REF_cohesion_energy=-13.26063319561581 pbc="T T T" -Gd 1.71935748 1.61658938 1.71935713 -0.00000000 -0.00000000 -0.00000000 -Au 1.51843839 -1.51843702 1.51843805 0.00000411 -0.00000411 0.00000411 -Au 0.40645535 -0.40645398 3.74240050 -0.00000411 0.00000411 -0.00000411 -2 -Lattice="-1.789569416 1.789569416 -2.530835075 1.789568862 -1.789568862 -2.530835858 -2.530837638 -2.530837638 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.173533798035 REF_stress="-0.00022403045810866622 -0.00022403045810866622 -0.00021852151241746952 -0.0 0.0 -3.672630460797807e-06" REF_cohesion_energy=-7.800452153936931 pbc="T T T" -Pb -1.26541874 -1.26541818 -2.53083475 0.00000000 0.00000000 0.00000000 -Au 0.00000036 0.00000036 0.00000072 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-1.418533431 1.418533431 -2.006663251 1.418532992 -1.418532992 -2.006663871 -4.273374458 -4.273374897 2.006663561" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.724548886103 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -0.0002681020236382399 0.0 -0.0 9.640654959594242e-05" REF_cohesion_energy=-14.61118909200195 pbc="T T T" -Pt 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.86962859 -2.86962859 0.00000000 -0.00055587 -0.00055587 -0.00000000 -Au -1.40374631 -1.40374587 -2.00666356 0.00055587 0.00055587 0.00000000 -3 -Lattice="3.720314432 0.0 0.0 0.0 3.720314432 0.0 -1.860157216 -1.860157216 4.87159813" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16673.1664717654 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 -1.8363152303989035e-05 -0.0 -0.0 0.0" REF_cohesion_energy=28.71490402370182 pbc="T T T" -Ce 0.00000000 0.00000000 3.15804478 0.00000000 0.00000000 -0.00123439 -Ce 1.86015722 1.86015722 1.71355335 -0.00000000 -0.00000000 0.00123439 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.915424165 -1.915424165 1.915424165 3.242128379 3.242128379 -0.0 -3.242128379 0.0 3.242128379" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.365132955195 REF_stress="0.00012119680520632764 0.00012119680520632764 0.00012119680520632764 -0.0002653475507926415 0.0002653475507926415 -0.0002653475507926415" REF_cohesion_energy=-14.859427484495427 pbc="T T T" -Sc 0.28762987 -0.28762987 3.52975656 0.04013363 -0.04013363 0.04013363 -Sc 1.62779542 1.61433296 1.62779373 -0.04013363 0.04013363 -0.04013363 -Au 0.00000056 -0.00000056 -0.00000113 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-1.368569841 1.368569841 -1.935435545 1.368570265 -1.368570265 -1.935434946 -3.020265859 -3.020265859 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5901.174219415008 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 4.4071565529573677e-05 0.0 -0.0 -0.00013313285420392051" REF_cohesion_energy=-15.150468326908594 pbc="T T T" -W 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.51013272 -1.51013314 -1.93543525 0.00000000 0.00000000 0.00000000 -2 -Lattice="-2.34117486 2.34117486 -1.867737912 2.34117486 -2.34117486 -1.867737912 -2.700000685 -2.700000685 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4288.699660347217 REF_stress="0.00014139627274071558 0.00014139627274071558 0.0002148488819566717 0.0 -0.0 2.754472845598355e-05" REF_cohesion_energy=-5.188498222826638 pbc="T T T" -Au -1.35000034 -1.35000034 -1.86773905 0.00000000 -0.00000000 -0.00000000 -Br 0.00000000 0.00000000 -0.00000114 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.534705896 0.0 0.0 0.0 3.534705896 -0.0 -1.767352948 -1.767352948 4.370224183" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.098212369669 REF_stress="-0.00010742444097833584 -0.00010742444097833584 -0.00013405101181911995 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.291291799068858 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 2.89727014 -0.00000000 0.00000000 0.00077005 -Au 1.76735295 1.76735295 1.47295404 0.00000000 -0.00000000 -0.00077005 -3 -Lattice="1.572664196 -1.572664196 1.572664196 3.123490853 3.123490853 -0.0 -3.123490853 -0.0 3.123490853" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8679.94072900501 REF_stress="-7.345260921595614e-06 -7.345260921595614e-06 -7.345260921595614e-06 -0.00013405101181911995 0.00013405101181911995 -0.00013405101181911995" REF_cohesion_energy=-21.853535071508304 pbc="T T T" -Ir -0.25483132 0.25483132 2.86866008 -0.00000026 0.00000026 -0.00000026 -Ir 1.82749588 1.29599497 1.82749643 0.00000026 -0.00000026 0.00000026 -Au 0.00000018 -0.00000018 0.00000073 -0.00000000 0.00000000 0.00000000 -3 -Lattice="1.672144003 -1.672144003 1.672144003 4.604726606 4.604726606 -0.0 -4.604726606 -0.0 4.604726606" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4882.952382348934 REF_stress="0.00014874153366231118 0.00014874153366231118 0.00014874153366231118 7.98797125223523e-05 -7.98797125223523e-05 7.98797125223523e-05" REF_cohesion_energy=-1.384433309054657 pbc="T T T" -Ar -0.69883652 0.69883652 3.90589049 0.00000000 -0.00000000 0.00000000 -Ar 2.37098122 2.23374539 2.37098162 -0.00000000 0.00000000 -0.00000000 -Au 0.00000035 -0.00000035 0.00000075 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.617689756 1.617689756 -2.286954809 1.617689255 -1.617689255 -2.286955517 -3.028404437 -3.028404938 2.286955163" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.277387063437 REF_stress="-0.00017995889257909253 -0.00017995889257909253 -0.000170777316427098 -0.0 0.0 5.968024498796436e-05" REF_cohesion_energy=-8.975626131117679 pbc="T T T" -Li -1.06884325 -1.06884275 -2.28695452 0.00302516 0.00302516 0.00000000 -Li -2.96903195 -2.96903145 -2.28695452 -0.00302516 -0.00302516 0.00000000 -Au -2.01893735 -2.01893735 0.00000065 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.449436109 1.449436109 -2.045647491 1.449435662 -1.449435662 -2.045648125 -4.289841839 -4.289842286 2.045647808" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.940884153444 REF_stress="0.0001671046859663002 0.0001671046859663002 0.00010558812574793694 0.0 -0.0 -3.856261983837697e-05" REF_cohesion_energy=-18.62111217414531 pbc="T T T" -Nb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -2.89269689 -2.89269689 0.00000000 -0.00040366 -0.00040366 0.00000000 -Au -1.39714540 -1.39714495 -2.04564781 0.00040366 0.00040366 -0.00000000 -3 -Lattice="-1.320940178 1.320940178 -1.86861861 1.320939769 -1.320939769 -1.868619188 -3.756470025 -3.756470434 1.868618899" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410785963273 REF_stress="-0.00019832204488308156 -0.00019832204488308156 -0.0002616749203318437 0.0 -0.0 5.968024498796436e-05" REF_cohesion_energy=-18.216788529372934 pbc="T T T" -Co -1.11931177 -1.11931136 -1.86861837 -0.00228545 -0.00228545 -0.00000000 -Co -0.13284392 -0.13284392 0.00000053 0.00228545 0.00228545 -0.00000000 -Au -2.50431286 -2.50431286 0.00000053 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.481228241 -1.481228241 1.481228241 3.104381817 3.104381817 0.0 -3.104381817 0.0 3.104381817" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7682.650767063913 REF_stress="9.181576151994517e-06 9.181576151994517e-06 9.181576151994517e-06 -0.00012946022374312269 0.00012946022374312269 -0.00012946022374312269" REF_cohesion_energy=-20.912679722612666 pbc="T T T" -V -0.10875270 0.10875270 2.99562780 0.02325666 -0.02325666 0.02325666 -V 1.58998319 1.51439863 1.58998187 -0.02325666 0.02325666 -0.02325666 -Au 1.48122937 1.62315245 4.58560986 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.844849623 1.844849623 -2.608947183 1.844849052 -1.844849052 -2.608947991 -3.228953719 -3.22895429 2.608947587" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.573018572537 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -3.764446222317752e-05 -0.0 0.0 -8.17160277527512e-05" REF_cohesion_energy=-13.728205936735321 pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -2.13733267 -2.13733267 0.00000000 -0.00026585 -0.00026585 0.00000000 -Au -1.09162162 -1.09162105 -2.60894759 0.00026585 0.00026585 -0.00000000 -3 -Lattice="-1.922969671 1.922969671 -2.719480515 1.922969076 -1.922969076 -2.719481357 -3.871071283 -3.871071879 2.719480936" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.334965918208 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 -1.1936048997592873e-05 0.0 -0.0 -7.345260921595614e-06" REF_cohesion_energy=-15.488711300307841 pbc="T T T" -La -1.39501254 -1.39501194 -2.71948017 0.00104053 0.00104053 0.00000000 -La -3.76641661 -3.76641601 -2.71948017 -0.00104053 -0.00104053 -0.00000000 -Au -2.58071428 -2.58071428 0.00000077 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.791350993 1.791350993 -2.533301288 1.791350438 -1.791350438 -2.533302072 -3.440466804 -3.440467359 2.53330168" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.792409475353 REF_stress="-0.0002855470183270295 -0.0002855470183270295 -0.0003268641110110048 -0.0 0.0 8.447050059834955e-05" REF_cohesion_energy=-11.856757940053285 pbc="T T T" -Bi -2.29364366 -2.29364366 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -1.04358651 -1.04358595 -2.53330168 0.00332726 0.00332726 -0.00000000 -Au -0.10323401 -0.10323401 0.00000000 -0.00332726 -0.00332726 -0.00000000 -3 -Lattice="-1.941828637 1.941828637 -2.746119029 1.941828036 -1.941828036 -2.746119879 -3.132320726 -3.132321327 2.746119454" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.794015643027 REF_stress="0.0002130125667262728 0.0002130125667262728 9.273391913514463e-05 0.0 -0.0 0.00010558812574793694" REF_cohesion_energy=-11.84561324772585 pbc="T T T" -Tb -1.18024849 -1.18024789 -2.74611868 -0.01268968 -0.01268968 0.00000000 -Tb -2.99617878 -2.99617818 -2.74611868 0.01268968 0.01268968 -0.00000000 -Au -2.08821333 -2.08821333 0.00000078 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.925908977 0.0 -0.0 -0.0 2.925908977 0.0 -0.0 0.0 2.925908977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.7033096821015 REF_stress="-0.000237802822336658 -0.000237802822336658 -0.000237802822336658 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.247567228421758 pbc="T T T" -Be 1.46295449 1.46295449 1.46295449 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.530508412 -1.530508412 1.530508412 3.21127201 3.21127201 -0.0 -3.21127201 0.0 3.21127201" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.448140363951 REF_stress="5.32531416815682e-05 5.32531416815682e-05 5.32531416815682e-05 3.305367414718026e-05 -3.305367414718026e-05 3.305367414718026e-05" REF_cohesion_energy=-16.403940715150384 pbc="T T T" -V 1.58059409 1.63067924 1.58059409 -0.00000000 0.00000000 0.00000000 -Au 1.30625243 -1.30625110 1.30625243 -0.02055777 0.02055777 -0.02055777 -Au 0.17417216 -0.17417083 3.38544417 0.02055777 -0.02055777 0.02055777 -3 -Lattice="1.818815061 -1.818815061 1.818815061 3.435214802 3.435214802 0.0 -3.435214802 -0.0 3.435214802" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17384.090979832457 REF_stress="0.019956155766360083 0.019956155766360083 0.019956155766360083 -0.005229825776176077 0.005229825776176077 -0.005229825776176077" REF_cohesion_energy=-15.537850655557122 pbc="T T T" -Pr -0.07601745 0.07601745 3.35919814 -0.22058908 0.22058908 -0.22058908 -Pr 1.89483198 1.54038282 1.89483277 0.22058908 -0.22058908 0.22058908 -Au -0.00000026 0.00000026 0.00000053 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.839044894 1.839044894 -2.599392765 1.839044325 -1.839044325 -2.59939357 -3.209265847 -3.209266416 2.599393167" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.23923467078 REF_stress="0.00029197412163342563 0.00029197412163342563 0.00019832204488308156 -0.0 0.0 9.457023436554353e-05" REF_cohesion_energy=-11.80360660217957 pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au -2.11472348 -2.11472348 0.00000000 0.00201729 0.00201729 0.00000000 -Au -1.09454294 -1.09454237 -2.59939317 -0.00201729 -0.00201729 -0.00000000 -3 -Lattice="3.803524449 -0.0 -0.0 -0.0 3.803524449 -0.0 -1.901762225 -1.901762225 6.066682456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.019398772274 REF_stress="-0.0002717746540990377 -0.0002717746540990377 -0.00011568785951513091 0.0 0.0 0.0" REF_cohesion_energy=-8.948328730793946 pbc="T T T" -Cs 1.90176222 1.90176222 2.02222799 -0.00000000 -0.00000000 -0.00000000 -Au 1.90176222 1.90176222 5.20061891 0.00000000 0.00000000 0.00243689 -Au 0.00000000 0.00000000 4.91051952 -0.00000000 -0.00000000 -0.00243689 -3 -Lattice="2.669490606 -2.669490606 2.669490606 2.83223551 2.83223551 0.0 -2.83223551 0.0 2.83223551" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.642379563535 REF_stress="0.00019832204488308156 0.00019832204488308156 0.00019832204488308156 -7.253445160075668e-05 7.253445160075668e-05 -7.253445160075668e-05" REF_cohesion_energy=-12.170374001734672 pbc="T T T" -Sb 1.83390947 0.99832742 1.83390947 -0.00000000 -0.00000000 -0.00000000 -Au 2.65238421 -2.65238283 2.65238421 0.01865747 -0.01865747 0.01865747 -Au 0.85268983 -0.85268845 3.68492534 -0.01865747 0.01865747 -0.01865747 -3 -Lattice="2.895980338 -0.0 -0.0 -0.0 2.895980338 -0.0 -1.447990169 -1.447990169 6.066565554" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.94085735023 REF_stress="0.00017444994688789583 0.00017444994688789583 0.00015516863696870734 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.621085370930814 pbc="T T T" -Nb 1.44799017 1.44799017 2.02218871 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.04637355 0.00000000 0.00000000 0.00060678 -Au 0.00000000 0.00000000 3.99800387 -0.00000000 -0.00000000 -0.00060678 -3 -Lattice="1.527595943 -1.527595943 1.527595943 3.174247376 3.174247376 -0.0 -3.174247376 -0.0 3.174247376" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9860.886696282043 REF_stress="-9.181576151994517e-06 -9.181576151994517e-06 -9.181576151994517e-06 -4.6826038375172033e-05 4.6826038375172033e-05 -4.6826038375172033e-05" REF_cohesion_energy=-16.01183496644444 pbc="T T T" -Cr 1.56728127 1.60696581 1.56728127 -0.00000000 -0.00000000 0.00000000 -Au -3.27537512 0.10112745 3.07311963 -0.00001106 0.00001106 -0.00001106 -Au 0.06144291 -0.06144320 3.23569029 0.00001106 -0.00001106 0.00001106 -2 -Lattice="-1.768413631 1.768413631 -2.500884976 1.768413084 -1.768413084 -2.50088575 -2.500895482 -2.500895482 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13543.559591691983 REF_stress="-0.00019097678396148596 -0.00019097678396148596 -0.00019281309919188483 -0.0 0.0 2.7544728455983548e-06" REF_cohesion_energy=-8.527005168283722 pbc="T T T" -Tb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.25044801 -1.25044747 -2.50088536 0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.773103991 1.773103991 -1.357458318 1.773103991 -1.773103991 -1.357458318 -3.391801234 -3.391801234 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3928.2592827547833 REF_stress="-3.672630460797807e-06 -3.672630460797807e-06 -3.856261983837697e-05 -0.0 0.0 -8.263418536795066e-06" REF_cohesion_energy=-8.703241295773296 pbc="T T T" -P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.69590062 -1.69590062 -1.35745832 0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.752947744 -1.752947744 1.752947744 3.246157028 3.246157028 -0.0 -3.246157028 0.0 3.246157028" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.437970423925 REF_stress="-0.00013037838135832215 -0.00013037838135832215 -0.00013037838135832215 -1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-8.424343543265422 pbc="T T T" -Mg 0.17354540 -0.17354540 3.41970181 -0.00098833 0.00098833 -0.00098833 -Mg 1.57940275 1.66675427 1.57940214 0.00098833 -0.00098833 0.00098833 -Au 0.00000021 -0.00000021 -0.00000041 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.491717721 1.491717721 -2.119123088 1.491717258 -1.491717258 -2.119123741 -3.750620174 -3.750620638 2.119123414" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.141510912534 REF_stress="-6.151656021836326e-05 -6.151656021836326e-05 -6.794366352475943e-05 -0.0 0.0 9.089760390474572e-05" REF_cohesion_energy=-9.939607290132699 pbc="T T T" -Zn 1.49171726 -1.49171726 -2.11912314 0.00000000 0.00000000 0.00000000 -Au -2.58659973 -2.58659973 0.00000060 0.00200983 0.00200983 0.00000000 -Au -1.16402090 -1.16402044 -2.11912281 -0.00200983 -0.00200983 0.00000000 -2 -Lattice="3.254583284 0.0 -0.0 0.0 3.254583284 -0.0 -0.0 -0.0 3.254583284" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4184.407983580921 REF_stress="0.00015057784889271008 0.00015057784889271008 0.00015057784889271008 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.8427848145402095 pbc="T T T" -Mg 1.62729164 1.62729164 1.62729164 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.570621044 -0.0 0.0 0.0 3.570621044 -0.0 -0.0 -0.0 3.570621044" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10953.508491876626 REF_stress="-1.652683707359013e-05 -1.652683707359013e-05 -1.652683707359013e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.977623374226823 pbc="T T T" -Nd 1.78531052 1.78531052 1.78531052 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.620510071 -0.0 -0.0 0.0 3.620510071 -0.0 -1.810255035 -1.810255035 6.465971089" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.274400133069 REF_stress="0.00014506890320151335 0.00014506890320151335 -8.814313105914735e-05 0.0 0.0 0.0" REF_cohesion_energy=-9.753455952169134 pbc="T T T" -Ca 0.00000000 0.00000000 4.75878801 0.00000000 0.00000000 0.01265291 -Ca 1.81025504 1.81025504 1.70718308 -0.00000000 -0.00000000 -0.01265291 -Au 1.81025504 -1.81025504 6.46597109 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.462787021 0.0 -0.0 0.0 3.462787021 -0.0 -1.731393511 -1.731393511 4.192019152" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.20835538837 REF_stress="-0.0003406364752389966 -0.0003406364752389966 -0.00028003807263583276 0.0 0.0 0.0" REF_cohesion_energy=-11.477709905770098 pbc="T T T" -Ga 1.73139351 1.73139351 1.39734045 0.00000000 0.00000000 0.00000000 -Au 1.73139351 1.73139351 4.21099587 -0.00000000 -0.00000000 -0.00124647 -Au 0.00000000 0.00000000 2.77570418 0.00000000 0.00000000 0.00124647 -3 -Lattice="3.164182248 -0.0 0.0 0.0 3.164182248 -0.0 -1.582091124 -1.582091124 10.276841719" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.507691266417 REF_stress="-7.712523967675394e-05 -7.712523967675394e-05 -6.243471783356271e-05 0.0 0.0 -0.0" REF_cohesion_energy=-1.5578666813771633 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Kr 0.00000000 0.00000000 6.92974973 -0.00000000 0.00000000 0.00366099 -Kr 1.58209112 1.58209112 3.34709199 0.00000000 -0.00000000 -0.00366099 -2 -Lattice="-1.73878157 1.73878157 -2.459006393 1.738781032 -1.738781032 -2.459007154 -2.459009758 -2.459009758 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18316.24720667587 REF_stress="0.0006170019174140315 0.0006170019174140315 0.0006170019174140315 0.0 -0.0 -9.181576151994517e-07" REF_cohesion_energy=-10.509780229771422 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -1.22950515 -1.22950461 -2.45900677 0.00000000 -0.00000000 0.00000000 -2 -Lattice="3.547843409 0.0 -0.0 0.0 3.547843409 -0.0 0.0 -0.0 3.547843409" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5000.423854114296 REF_stress="-0.0003277822686262043 -0.0003277822686262043 -0.0003277822686262043 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.480519391795497 pbc="T T T" -Y 1.77392170 1.77392170 1.77392170 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.850203793 1.850203793 -2.616578029 1.850203221 -1.850203221 -2.616578838 -3.244484555 -3.244485128 2.616578434" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.204715555206 REF_stress="-0.00017169547404229747 -0.00017169547404229747 -0.000180877050194292 0.0 -0.0 9.181576151994517e-06" REF_cohesion_energy=-14.557076400706137 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -2.14582475 -2.14582475 0.00000000 -0.00046897 -0.00046897 0.00000000 -Au -1.09866038 -1.09865981 -2.61657843 0.00046897 0.00046897 -0.00000000 -3 -Lattice="2.799785675 0.0 -0.0 0.0 2.799785675 -0.0 -1.399892837 -1.399892837 6.948530882" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.502986006897 REF_stress="-0.0001671046859663002 -0.0001671046859663002 -0.00014690521843191228 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.838301219167079 pbc="T T T" -Au 1.39989284 1.39989284 6.87040079 -0.00000000 -0.00000000 -0.00060010 -Au 0.00000000 0.00000000 4.71048382 0.00000000 0.00000000 0.00060010 -Se 1.39989284 1.39989284 2.31617687 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.490016814 1.490016814 -2.104781851 1.490016354 -1.490016354 -2.104782503 -4.322228004 -4.322228465 2.104782177" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.102563606006 REF_stress="1.1936048997592873e-05 1.1936048997592873e-05 0.00023963913756705688 -0.0 0.0 0.00019924020249828103" REF_cohesion_energy=-8.295643035406101 pbc="T T T" -Hg -2.88148479 -2.88148479 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.41439108 -1.41439062 -2.10478218 0.00147247 0.00147247 0.00000000 -Au -0.02635051 -0.02635051 0.00000000 -0.00147247 -0.00147247 -0.00000000 -2 -Lattice="-1.371961197 1.371961197 -1.941048735 1.371961622 -1.371961622 -1.941048134 -2.521532883 -2.521532883 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7795.400978829081 REF_stress="6.518919067916107e-05 6.518919067916107e-05 0.00019832204488308156 0.0 -0.0 -3.305367414718026e-05" REF_cohesion_energy=-10.745594786080801 pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.26076623 -1.26076665 -1.94104843 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.089003264 -2.089003264 2.089003264 3.335316541 3.335316541 0.0 -3.335316541 0.0 3.335316541" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.312758147711 REF_stress="4.4071565529573677e-05 4.4071565529573677e-05 4.4071565529573677e-05 7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-15.214474860609698 pbc="T T T" -La 1.80810708 1.52720946 1.80810672 -0.00000000 -0.00000000 0.00000000 -Au 1.74083686 -1.74083686 1.74083649 0.00000026 -0.00000026 0.00000026 -Au 0.62906404 -0.62906404 3.96438021 -0.00000026 0.00000026 -0.00000026 -1 -Lattice="1.619657552 1.619657552 1.619657552 1.619657552 -1.619657552 -1.619657552 -1.619657552 1.619657552 -1.619657552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3738.011696827195 REF_stress="-0.00022494861572386565 -0.00022494861572386565 -0.00022494861572386565 0.0 0.0 -0.0" REF_cohesion_energy=-3.8949261750949518 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -2 -Lattice="3.326882706 0.0 0.0 0.0 3.326882706 0.0 0.0 0.0 3.326882706" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4189.028649897808 REF_stress="4.5907880759972583e-05 4.5907880759972583e-05 4.5907880759972583e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.091941574287375 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.66344135 1.66344135 1.66344135 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.317502803 0.0 0.0 0.0 3.317502803 0.0 0.0 0.0 3.317502803" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5393.115009575651 REF_stress="0.00016802284358149967 0.00016802284358149967 0.00016802284358149967 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.476957939051317 pbc="T T T" -Cd 1.65875140 1.65875140 1.65875140 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.245447991 0.0 -0.0 0.0 3.245447991 0.0 -1.622723995 -1.622723995 6.278832791" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.782025279007 REF_stress="-3.305367414718026e-05 -3.305367414718026e-05 -0.00020383099057427826 -0.0 -0.0 0.0" REF_cohesion_energy=-9.89335389930693 pbc="T T T" -In 0.00000000 0.00000000 4.40197659 -0.00000000 0.00000000 -0.02079071 -In 1.62272400 1.62272400 1.87685620 0.00000000 -0.00000000 0.02079071 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.42274261 1.42274261 -2.012091834 1.42274305 -1.42274305 -2.012091212 -2.956136938 -2.956136938 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8228.717221394432 REF_stress="0.00016435021312070184 0.00016435021312070184 0.0001671046859663002 0.0 -0.0 -1.8363152303989035e-06" REF_cohesion_energy=-14.5142200672326 pbc="T T T" -Nb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.47806825 -1.47806869 -2.01209152 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="-1.788849853 1.788849853 -2.529815913 1.788849299 -1.788849299 -2.529816696 -2.529814928 -2.529814928 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6254.772174124073 REF_stress="-0.00015700495219910624 -0.00015700495219910624 -0.00015608679458390678 -0.0 0.0 0.0" REF_cohesion_energy=-7.953293240872881 pbc="T T T" -Bi -1.26490738 -1.26490683 -2.52981559 -0.00000000 0.00000000 -0.00000000 -Au 0.00000036 0.00000036 0.00000072 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="3.520201864 0.0 0.0 0.0 3.520201864 -0.0 0.0 -0.0 3.520201864" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15678.64467955039 REF_stress="0.00011385154428473201 0.00011385154428473201 0.00011385154428473201 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.09395686328935 pbc="T T T" -Er 1.76010093 1.76010093 1.76010093 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.53486975 -1.53486975 1.53486975 3.139790268 3.139790268 -0.0 -3.139790268 -0.0 3.139790268" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.19999973757 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 1.8363152303989035e-06 1.2854206612792324e-05 -1.2854206612792324e-05 1.2854206612792324e-05" REF_cohesion_energy=-15.39277869786929 pbc="T T T" -Mn 1.55822037 1.58157045 1.55822037 0.00000000 0.00000000 0.00000000 -Au -0.02084806 0.02084861 -0.02084806 0.00029542 -0.00029542 0.00029542 -Au -0.00250147 0.00250202 3.13728880 -0.00029542 0.00029542 -0.00029542 -3 -Lattice="1.586876085 -1.586876085 1.586876085 3.390982815 3.390982815 -0.0 -3.390982815 -0.0 3.390982815" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.842360632158 REF_stress="-6.151656021836326e-05 -6.151656021836326e-05 -6.151656021836326e-05 -0.00020933993626547502 0.00020933993626547502 -0.00020933993626547502" REF_cohesion_energy=-12.413669068197123 pbc="T T T" -As 1.65928638 1.73169586 1.65928638 0.00000000 0.00000000 0.00000000 -Au 0.52895878 2.86202346 3.91994160 -0.00000000 0.00000000 -0.00000000 -Au -0.60136883 0.60136826 2.78961398 0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.387253644 1.387253644 -1.961873509 1.387254073 -1.387254073 -1.961872902 -2.779468355 -2.779468355 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6688.499118514277 REF_stress="-0.00020291283295907883 -0.00020291283295907883 -0.00019832204488308156 -0.0 0.0 -3.672630460797807e-06" REF_cohesion_energy=-10.597039581776698 pbc="T T T" -Rh -4.16672090 -1.39221361 -1.96187295 -0.00000000 0.00000000 0.00000000 -Au -1.38973287 -1.38973329 -1.96187265 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.805653494 -1.805653494 1.805653494 4.408822911 4.408822911 -0.0 -4.408822911 -0.0 4.408822911" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.097197064423 REF_stress="0.00018914046873108706 0.00018914046873108706 0.00018914046873108706 0.0002111762514958739 -0.0002111762514958739 0.0002111762514958739" REF_cohesion_energy=-1.1473724793831934 pbc="T T T" -Au 0.00000000 4.40882326 4.40882326 0.00000000 0.00000000 0.00000000 -Kr -0.11830592 0.11830627 4.29051734 0.00872452 -0.00872452 0.00872452 -Kr 1.92395941 2.48486385 1.92395976 -0.00872452 0.00872452 -0.00872452 -3 -Lattice="3.287677174 -3.287677174 3.287677174 2.696623949 2.696623949 -0.0 -2.696623949 0.0 2.696623949" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.918064531981 REF_stress="0.00035165436662139 0.00035165436662139 0.00035165436662139 -0.0002203578276478684 0.0002203578276478684 -0.0002203578276478684" REF_cohesion_energy=-12.492327635881338 pbc="T T T" -Sn 1.40494520 -1.40494520 4.10157038 0.01881739 -0.01881739 0.01881739 -Sn 1.88273115 0.81389280 1.88273238 -0.01881739 0.01881739 -0.01881739 -Au -0.00000041 0.00000041 0.00000082 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.822464047 -0.0 0.0 0.0 3.822464047 -0.0 -1.911232024 -1.911232024 4.600022622" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.815537953502 REF_stress="0.0001101789138239342 0.0001101789138239342 9.640654959594242e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-11.373313989399321 pbc="T T T" -Dy 0.00000000 0.00000000 3.21786431 0.00000000 -0.00000000 -0.01155968 -Dy 1.91123202 1.91123202 1.38215831 -0.00000000 0.00000000 0.01155968 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -3 -Lattice="1.514307879 -1.514307879 1.514307879 2.945303588 2.945303588 -0.0 -2.945303588 -0.0 2.945303588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.430810022148 REF_stress="-0.00022127598526306785 -0.00022127598526306785 -0.00022127598526306785 -9.273391913514463e-05 9.273391913514463e-05 -9.273391913514463e-05" REF_cohesion_energy=-22.031399347248225 pbc="T T T" -Cr -0.22354654 0.22354654 2.72175653 -0.00272460 0.00272460 -0.00272460 -Cr 1.73785477 1.20744882 1.73785424 0.00272460 -0.00272460 0.00272460 -Au 0.00000017 -0.00000017 -0.00000035 -0.00000000 0.00000000 0.00000000 -2 -Lattice="3.578011119 0.0 0.0 0.0 3.578011119 0.0 0.0 0.0 3.578011119" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6254.772175756755 REF_stress="2.7544728455983548e-06 2.7544728455983548e-06 2.7544728455983548e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.9532948735550235 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.78900556 1.78900556 1.78900556 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.573146602 1.573146602 -2.228178711 1.573146114 -1.573146114 -2.2281794 -4.359174299 -4.359174787 2.228179056" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7834.895296332316 REF_stress="0.00017812257734869363 0.00017812257734869363 2.1117625149587388e-05 0.0 -0.0 -0.00014506890320151335" REF_cohesion_energy=-10.41949264901632 pbc="T T T" -Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.80790288 -2.80790288 0.00000000 -0.00044403 -0.00044403 -0.00000000 -Au -1.55127191 -1.55127142 -2.22817906 0.00044403 0.00044403 -0.00000000 -3 -Lattice="2.58658295 -2.58658295 2.58658295 3.234639279 3.234639279 -0.0 -3.234639279 -0.0 3.234639279" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.337719655534 REF_stress="-0.00011936048997592872 -0.00011936048997592872 -0.00011936048997592872 4.590788075997259e-06 -4.590788075997259e-06 4.590788075997259e-06" REF_cohesion_energy=-11.708327019434364 pbc="T T T" -Pb 0.16701728 -0.16701728 0.16701728 0.00174372 -0.00174372 0.00174372 -Pb 0.47915946 -0.47915946 3.71379873 -0.00174372 0.00174372 -0.00174372 -Au 1.94040801 1.29423127 1.94040801 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.576917519 -1.576917519 1.576917519 2.811662374 2.811662374 0.0 -2.811662374 0.0 2.811662374" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12632.36290905289 REF_stress="-6.151656021836326e-05 -6.151656021836326e-05 -6.151656021836326e-05 -4.1317092683975326e-05 4.1317092683975326e-05 -4.1317092683975326e-05" REF_cohesion_energy=-19.85681487319198 pbc="T T T" -Fe -0.14788996 0.14788996 2.66377241 -0.00170618 0.00170618 -0.00170618 -Fe 1.72480748 1.08685489 1.72480748 0.00170618 -0.00170618 0.00170618 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.504118473 0.0 -0.0 0.0 3.504118473 -0.0 -1.752059237 -1.752059237 4.344610203" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8727.618803129752 REF_stress="-6.702550590955998e-05 -6.702550590955998e-05 0.00020658546341987663 0.0 0.0 0.0" REF_cohesion_energy=-15.190794416250355 pbc="T T T" -Sc 1.75205924 1.75205924 1.44820352 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.02701759 -0.00000000 -0.00000000 -0.00672729 -Au 0.00000000 0.00000000 2.86938945 0.00000000 0.00000000 0.00672729 -3 -Lattice="-1.39188094 1.39188094 -1.968406212 1.391880509 -1.391880509 -1.968406821 -4.187186089 -4.18718652 1.968406517" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.953561762752 REF_stress="1.4690521843191228e-05 1.4690521843191228e-05 6.702550590955998e-05 -0.0 0.0 3.764446222317752e-05" REF_cohesion_energy=-12.898702365251665 pbc="T T T" -Pd -1.37093736 -1.37093693 -1.96840596 -0.00760687 -0.00760687 -0.00000000 -Pd -0.02479258 -0.02479258 0.00000056 0.00760687 0.00760687 -0.00000000 -Au -2.79145801 -2.79145801 0.00000056 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.792266634 -1.792266634 1.792266634 3.352377877 3.352377877 -0.0 -3.352377877 -0.0 3.352377877" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.712809029788 REF_stress="-0.00018363152303989033 -0.00018363152303989033 -0.00018363152303989033 -3.672630460797807e-05 3.672630460797807e-05 -3.672630460797807e-05" REF_cohesion_energy=-13.867996393986687 pbc="T T T" -Sm 1.71488157 1.63749557 1.71488157 -0.00000000 -0.00000000 -0.00000000 -Au 1.49355569 -1.49355642 1.49355569 0.00000617 -0.00000617 0.00000617 -Au 0.37609621 -0.37609695 3.72847408 -0.00000617 0.00000617 -0.00000617 -2 -Lattice="3.863505428 0.0 -0.0 0.0 3.863505428 0.0 -0.0 0.0 3.863505428" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5253.581584253701 REF_stress="-4.3153407914374227e-05 -4.3153407914374227e-05 -4.3153407914374227e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.1966500963008 pbc="T T T" -K 1.93175271 1.93175271 1.93175271 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.788744665 -0.0 0.0 0.0 2.788744665 0.0 -1.394372332 -1.394372332 5.816391038" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8125.307206935015 REF_stress="0.00015149600650790954 0.00015149600650790954 0.00011201522905433311 0.0 0.0 -0.0" REF_cohesion_energy=-25.411034347514942 pbc="T T T" -Tc 0.00000000 0.00000000 3.71350333 -0.00000000 -0.00000000 0.00263564 -Tc 1.39437233 1.39437233 2.10288771 0.00000000 0.00000000 -0.00263564 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.853226512 1.853226512 -1.51266465 1.853226512 -1.853226512 -1.51266465 -5.00455859 -5.00455859 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4242.286904823728 REF_stress="-9.365207675034407e-05 -9.365207675034407e-05 -9.457023436554353e-05 -0.0 0.0 -2.1117625149587388e-05" REF_cohesion_energy=-2.253607205158005 pbc="T T T" -Au -2.50228005 -2.50228005 -1.51266465 0.00000000 0.00000000 -0.00000000 -Kr -5.00455934 -5.00455934 0.00000000 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.427089461 1.427089461 -2.010748948 1.427089021 -1.427089021 -2.010749573 -4.387397425 -4.387397865 2.010749261" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.020664873213 REF_stress="-0.00016251389789030294 -0.00016251389789030294 0.00023137571903026182 -0.0 0.0 0.00010558812574793694" REF_cohesion_energy=-11.22826542371331 pbc="T T T" -Ag 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -2.93499719 -2.93499719 0.00000000 0.00157069 0.00157069 0.00000000 -Au -1.45240067 -1.45240023 -2.01074926 -0.00157069 -0.00157069 -0.00000000 -3 -Lattice="3.007441931 -3.007441931 3.007441931 2.774346931 2.774346931 0.0 -2.774346931 0.0 2.774346931" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12549.150879647994 REF_stress="0.00018454968065508977 0.00018454968065508977 0.00018454968065508977 1.3772364227991774e-05 -1.3772364227991774e-05 1.3772364227991774e-05" REF_cohesion_energy=-8.795101729392627 pbc="T T T" -Au 5.71307299 -0.16437811 2.93872555 -0.00017226 0.00017226 -0.00017226 -Au 1.14889656 -1.14889554 3.92324298 0.00017226 -0.00017226 0.00017226 -I 1.92726381 0.84708414 1.92726330 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-1.515769647 1.515769647 -2.14546563 1.515769647 -1.515769647 -2.14546563 -4.007219067 -4.007219067 2.14546563" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.74488017132 REF_stress="3.764446222317752e-05 3.764446222317752e-05 -0.00030115569778542016 -0.0 0.0 0.00023229387664546128" REF_cohesion_energy=-10.633901162420443 pbc="T T T" -Ga -1.38587550 -1.38587550 -2.14546431 -0.00928837 -0.00928837 -0.00000000 -Ga -3.95708369 -3.95708369 -2.14546431 0.00928837 0.00928837 0.00000000 -Au -2.67147960 -2.67147960 0.00000132 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.61195029 -0.0 -0.0 -0.0 2.61195029 -0.0 -1.305975145 -1.305975145 11.281419469" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3887.3190051030174 REF_stress="2.7544728455983548e-06 2.7544728455983548e-06 0.00011201522905433311 0.0 0.0 0.0" REF_cohesion_energy=-3.0981934487094804 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -He 0.00000000 0.00000000 7.30895900 -0.00000000 -0.00000000 -0.00107935 -He 1.30597514 1.30597514 3.97246047 0.00000000 0.00000000 0.00107935 -3 -Lattice="1.952639628 -1.952639628 1.952639628 3.019077625 3.019077625 -0.0 -3.019077625 -0.0 3.019077625" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.437066698486 REF_stress="0.00026902018125343936 0.00026902018125343936 0.00026902018125343936 4.3153407914374227e-05 -4.3153407914374227e-05 4.3153407914374227e-05" REF_cohesion_energy=-12.250465029665975 pbc="T T T" -Al 0.48603710 -0.48603710 3.50511609 -0.02129568 0.02129568 -0.02129568 -Al 1.46660162 1.55247601 1.46660298 0.02129568 -0.02129568 0.02129568 -Au -0.00000045 0.00000045 0.00000091 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.348077998 -0.0 0.0 -0.0 3.348077998 -0.0 -0.0 -0.0 3.348077998" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7958.055242043225 REF_stress="0.0001827133654246909 0.0001827133654246909 0.0001827133654246909 -0.0 -0.0 -0.0" REF_cohesion_energy=-4.365092124725379 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.67403900 1.67403900 1.67403900 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.899384274 -0.0 -0.0 -0.0 2.899384274 -0.0 -1.449692137 -1.449692137 5.570943578" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4045.6912601897166 REF_stress="0.00020291283295907883 0.00020291283295907883 0.00011476970189993147 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.260601773716644 pbc="T T T" -Si 0.00000000 0.00000000 3.68917346 -0.00000000 -0.00000000 -0.00282873 -Si 1.44969214 1.44969214 1.88177012 0.00000000 0.00000000 0.00282873 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.619133991 -0.0 -0.0 -0.0 2.619133991 -0.0 -1.309566996 -1.309566996 5.415911355" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12633.004193749946 REF_stress="0.00013129653897352159 0.00013129653897352159 -7.896155490715285e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.498099570248087 pbc="T T T" -Fe 0.00000000 0.00000000 3.39212655 0.00000000 0.00000000 0.00328176 -Fe 1.30956700 1.30956700 2.02378480 -0.00000000 -0.00000000 -0.00328176 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-1.931815946 1.931815946 -2.731999466 1.931815348 -1.931815348 -2.732000311 -2.731999889 -2.731999889 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5253.581583573416 REF_stress="-2.4790255610385195e-05 -2.4790255610385195e-05 -2.4790255610385195e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-5.196649416015134 pbc="T T T" -K 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -1.36600024 -1.36599965 -2.73199989 0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.879589846 0.0 -0.0 0.0 2.879589846 -0.0 -0.0 -0.0 2.879589846" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.0387522137057 REF_stress="-0.0003241096381654065 -0.0003241096381654065 -0.0003241096381654065 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.416386343565591 pbc="T T T" -B 1.43979492 1.43979492 1.43979492 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.678170466 0.0 -0.0 0.0 3.678170466 -0.0 -1.839085233 -1.839085233 4.547675377" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.878804443953 REF_stress="-0.00017353178927269637 -0.00017353178927269637 0.00018546783827028926 0.0 0.0 0.0" REF_cohesion_energy=-13.16944920885362 pbc="T T T" -Gd 1.83908523 1.83908523 1.51589179 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.01764230 -0.00000000 -0.00000000 -0.00392556 -Au 0.00000000 0.00000000 3.04942589 0.00000000 0.00000000 0.00392556 -3 -Lattice="-1.412419304 1.412419304 -1.996191487 1.412419304 -1.412419304 -1.996191487 -4.111898692 -4.111898692 1.996191487" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.611387097428 REF_stress="-0.00028279254548143116 -0.00028279254548143116 -0.0005545671995804689 -0.0 0.0 0.00015333232173830844" REF_cohesion_energy=-27.493202363728415 pbc="T T T" -Re -1.26670722 -1.26670722 -1.99618997 0.00293903 0.00293903 -0.00000000 -Re -0.10392437 -0.10392437 0.00000151 -0.00293903 -0.00293903 0.00000000 -Au -2.74126514 -2.74126514 0.00000151 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.340868788 -0.0 -0.0 0.0 3.340868788 -0.0 -1.670434394 -1.670434394 5.113042627" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.945103465765 REF_stress="-8.447050059834955e-05 -8.447050059834955e-05 -7.620708206155449e-05 0.0 0.0 0.0" REF_cohesion_energy=-15.029093888864736 pbc="T T T" -Pm 0.00000000 0.00000000 3.09897404 0.00000000 0.00000000 0.00021649 -Pm 1.67043439 1.67043439 2.01406859 -0.00000000 -0.00000000 -0.00021649 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-1.42413007 1.42413007 -2.014024676 1.424130511 -1.424130511 -2.014024053 -2.911265031 -2.911265031 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7645.978218501965 REF_stress="-0.00011109707143913366 -0.00011109707143913366 5.968024498796436e-05 -0.0 0.0 -0.000170777316427098" REF_cohesion_energy=-7.302589704564525 pbc="T T T" -Ag -1.42413007 1.42413007 -2.01402411 0.00000000 -0.00000000 -0.00000000 -Au -1.45563230 -1.45563274 -2.01402379 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.289589535 0.0 0.0 0.0 3.289589535 0.0 0.0 0.0 3.289589535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6638.423730042565 REF_stress="0.00020658546341987663 0.00020658546341987663 0.00020658546341987663 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.476981536165113 pbc="T T T" -Ge 1.64479477 1.64479477 1.64479477 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.509993438 0.0 -0.0 -0.0 3.509993438 0.0 -1.754996719 -1.754996719 5.474954522" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.49716955278 REF_stress="-0.005427229663443959 -0.005427229663443959 0.019552166415672322 -0.0 0.0 -0.0" REF_cohesion_energy=-8.141391634178945 pbc="T T T" -Au 1.75499672 1.75499672 5.18580042 -0.00000000 0.00000000 -0.26485731 -Au 0.00000000 0.00000000 3.93912298 0.00000000 -0.00000000 0.26485731 -I 1.75499672 1.75499672 1.82498444 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.645318937 -0.0 0.0 0.0 3.645318937 0.0 -1.822659469 -1.822659469 4.493191428" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.309149346478 REF_stress="-0.00033237305670220154 -0.00033237305670220154 -0.0002791199150206333 -0.0 -0.0 0.0" REF_cohesion_energy=-12.15427398027532 pbc="T T T" -Yb 1.82265947 1.82265947 1.49772974 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.00573466 0.00000000 0.00000000 -0.00184939 -Au 0.00000000 0.00000000 3.00119414 -0.00000000 -0.00000000 0.00184939 -3 -Lattice="4.829740786 -4.829740786 4.829740786 3.383930489 3.383930489 0.0 -3.383930489 0.0 3.383930489" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.103252393974 REF_stress="-4.498972314477313e-05 -4.498972314477313e-05 -4.498972314477313e-05 -0.00022494861572386565 0.00022494861572386565 -0.00022494861572386565" REF_cohesion_energy=-5.935309499834148 pbc="T T T" -Rb 2.57719384 -2.57719384 5.96112181 0.00297142 -0.00297142 0.00297142 -Rb 2.25254862 1.13138187 2.25254611 -0.00297142 0.00297142 -0.00297142 -Au 0.00000084 -0.00000084 -0.00000168 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.689352152 -0.0 -0.0 -0.0 3.689352152 -0.0 -1.844676076 -1.844676076 4.567283405" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.572986463103 REF_stress="-0.00032594595339580535 -0.00032594595339580535 7.345260921595614e-06 0.0 -0.0 -0.0" REF_cohesion_energy=-13.728173827301362 pbc="T T T" -Sm 1.84467608 1.84467608 1.52242742 0.00000000 0.00000000 0.00000000 -Au 1.84467608 1.84467608 4.54783303 -0.00000000 -0.00000000 -0.01478539 -Au 0.00000000 0.00000000 3.06430523 0.00000000 0.00000000 0.01478539 -3 -Lattice="-1.752049795 1.752049795 -2.477774066 1.752049252 -1.752049252 -2.477774833 -3.072099807 -3.072100349 2.47777445" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8727.618803673979 REF_stress="6.427103306396161e-05 6.427103306396161e-05 -7.896155490715285e-05 0.0 -0.0 0.00014047811512551611" REF_cohesion_energy=-15.190794960477433 pbc="T T T" -Sc -3.07210155 -3.07210209 2.47777375 0.00000000 0.00000000 0.00000000 -Au -2.06713778 -2.06713778 -0.00000070 0.00429349 0.00429349 -0.00000000 -Au -1.00496606 -1.00496552 -2.47777515 -0.00429349 -0.00429349 -0.00000000 -3 -Lattice="1.594640325 -1.594640325 1.594640325 3.183890599 3.183890599 0.0 -3.183890599 0.0 3.183890599" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.065012113608 REF_stress="1.8363152303989035e-05 1.8363152303989035e-05 1.8363152303989035e-05 -0.00019832204488308156 0.00019832204488308156 -0.00019832204488308156" REF_cohesion_energy=-12.36242643670812 pbc="T T T" -Pd 1.59284355 1.59104595 1.59284355 -0.00000000 -0.00000000 -0.00000000 -Au 4.77126840 1.59651170 1.58737780 0.00447243 -0.00447243 0.00447243 -Au 0.00905903 -0.00906013 3.19294963 -0.00447243 0.00447243 -0.00447243 -3 -Lattice="3.225050925 -0.0 0.0 -0.0 3.225050925 0.0 -1.612525462 -1.612525462 6.744848107" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8760.831210351715 REF_stress="-4.958051122077039e-05 -4.958051122077039e-05 0.0020640183189683677 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.237511184413961 pbc="T T T" -Sb 0.00000000 0.00000000 4.75725530 -0.00000000 -0.00000000 0.06091792 -Sb 1.61252546 1.61252546 1.98759281 0.00000000 0.00000000 -0.06091792 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -2 -Lattice="3.491966762 -0.0 0.0 -0.0 3.491966762 0.0 -0.0 0.0 3.491966762" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6249.404814100335 REF_stress="0.00014874153366231118 0.00014874153366231118 0.00014874153366231118 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.049579190635086 pbc="T T T" -Sb 1.74598338 1.74598338 1.74598338 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.544776232 -1.544776232 1.544776232 3.218013839 3.218013839 -0.0 -3.218013839 -0.0 3.218013839" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6980.456680211152 REF_stress="-6.702550590955998e-05 -6.702550590955998e-05 -6.702550590955998e-05 8.630681582874845e-05 -8.630681582874845e-05 8.630681582874845e-05" REF_cohesion_energy=-18.31365067585193 pbc="T T T" -Ti -0.11717913 0.11717913 3.10083359 -0.00229548 0.00229548 -0.00229548 -Ti 1.66195611 1.55605773 1.66195499 0.00229548 -0.00229548 0.00229548 -Au 0.00000037 -0.00000037 -0.00000075 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-1.438860207 1.438860207 -2.034809406 1.438860653 -1.438860653 -2.034808776 -2.895388692 -2.895388692 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5666.871579474895 REF_stress="8.5388658213549e-05 8.5388658213549e-05 0.00011752417474552982 0.0 -0.0 -3.1217358916781356e-05" REF_cohesion_energy=-14.345862301694979 pbc="T T T" -Ta 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.44769412 -1.44769457 -2.03480909 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.076675735 2.076675735 -2.937096828 2.076675093 -2.076675093 -2.937097737 -5.838226981 -5.838227624 2.937097283" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226914255837 REF_stress="0.0001101789138239342 0.0001101789138239342 6.151656021836326e-05 0.0 -0.0 3.764446222317752e-05" REF_cohesion_energy=-6.058971361697331 pbc="T T T" -Rb -2.53388432 -2.53388368 -2.93709645 0.00509387 0.00509387 0.00000000 -Rb -5.25041911 -5.25041846 -2.93709645 -0.00509387 -0.00509387 -0.00000000 -Au -3.89215139 -3.89215139 0.00000083 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.59762554 -1.59762554 1.59762554 3.194737489 3.194737489 -0.0 -3.194737489 -0.0 3.194737489" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.547749450168 REF_stress="0.0004021530354573599 0.0004021530354573599 0.0004021530354573599 -3.764446222317752e-05 3.764446222317752e-05 -3.764446222317752e-05" REF_cohesion_energy=-14.434389656067651 pbc="T T T" -Pt 1.59745480 1.59728324 1.59745480 -0.00000000 -0.00000000 -0.00000000 -Au 1.58811811 -1.58811756 1.58811811 0.01270999 -0.01270999 0.01270999 -Au 0.00967955 -0.00967899 3.20441704 -0.01270999 0.01270999 -0.01270999 -2 -Lattice="3.125207576 0.0 0.0 0.0 3.125207576 0.0 0.0 0.0 3.125207576" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6688.3617238833185 REF_stress="-0.0002130125667262728 -0.0002130125667262728 -0.0002130125667262728 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.459644950818074 pbc="T T T" -Rh 1.56260379 1.56260379 1.56260379 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.645011899 -1.645011899 1.645011899 3.03831479 3.03831479 0.0 -3.03831479 -0.0 3.03831479" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8124.710769047594 REF_stress="6.518919067916107e-05 6.518919067916107e-05 6.518919067916107e-05 1.3772364227991774e-05 -1.3772364227991774e-05 1.3772364227991774e-05" REF_cohesion_energy=-24.814596460094435 pbc="T T T" -Tc -0.19026546 0.19026546 2.84805019 -0.00000000 0.00000000 -0.00000000 -Tc 1.83527773 1.20303706 1.83527860 0.00000000 -0.00000000 0.00000000 -Au 0.00000019 -0.00000019 0.00000105 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.022722221 -0.0 -0.0 0.0 3.022722221 0.0 0.0 0.0 3.022722221" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6608.675736347851 REF_stress="-0.0003305367414718026 -0.0003305367414718026 -0.0003305367414718026 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.985285960251531 pbc="T T T" -Mn 1.51136111 1.51136111 1.51136111 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.753795058 1.753795058 -1.424753407 1.753795058 -1.753795058 -1.424753407 -3.553795973 -3.553795973 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6638.359108992388 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 0.00014782337604711171 -0.0 0.0 -0.0001882223111158876" REF_cohesion_energy=-8.412360485988756 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au -1.77689799 -1.77689799 -1.42475341 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.227968346 -0.0 0.0 -0.0 3.227968346 0.0 0.0 0.0 3.227968346" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7645.869834471572 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 -3.029920130158191e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.194205674171826 pbc="T T T" -Ag 1.61398417 1.61398417 1.61398417 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.901454589 -0.0 0.0 -0.0 2.901454589 0.0 -1.450727294 -1.450727294 4.97355815" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.9238440843665 REF_stress="0.00014874153366231118 0.00014874153366231118 4.6826038375172033e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.351330978586702 pbc="T T T" -Be 1.45072729 1.45072729 1.65785243 -0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.24066948 0.00000000 0.00000000 -0.00980799 -Au 0.00000000 0.00000000 3.07503538 -0.00000000 -0.00000000 0.00980799 -3 -Lattice="-1.421948764 1.421948764 -2.011066675 1.421948324 -1.421948324 -2.011067297 -4.299038246 -4.299038686 2.011066986" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.00012211496282152709 -0.00012211496282152709 -0.00013588732704951885 -0.0 0.0 2.2953940379986292e-05" REF_cohesion_energy=-12.578773373358672 pbc="T T T" -P 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -2.91815426 -2.91815426 0.00000000 0.00082198 0.00082198 -0.00000000 -Au -1.38088443 -1.38088399 -2.01106699 -0.00082198 -0.00082198 -0.00000000 -3 -Lattice="-1.637139767 1.637139767 -2.312005631 1.637139261 -1.637139261 -2.312006347 -4.537342971 -4.537343477 2.312005989" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758094928798 REF_stress="0.0006592371677132063 0.0006592371677132063 0.0010164004800257932 -0.0 0.0 -0.0002717746540990377" REF_cohesion_energy=-12.332358032697812 pbc="T T T" -Sn -1.70187554 -1.70187504 -2.31200534 0.01786120 0.01786120 -0.00000000 -Sn -4.34791548 -4.34791498 -2.31200534 -0.01786120 -0.01786120 0.00000000 -Au -3.02489526 -3.02489526 0.00000065 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.730516711 1.730516711 -2.443867221 1.730516176 -1.730516176 -2.443867978 -4.34758149 -4.347582024 2.4438676" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.887546858934 REF_stress="-0.00015425047935350788 -0.00015425047935350788 0.00022586677333906514 -0.0 0.0 -0.0001772044197334942" REF_cohesion_energy=-8.908159115833769 pbc="T T T" -Tl -3.06853663 -3.06853663 0.00000000 -0.00463596 -0.00463596 0.00000000 -Tl -1.27904294 -1.27904240 -2.44386760 0.00463596 0.00463596 -0.00000000 -Au -4.34758026 -4.34758079 2.44386760 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.896239499 1.896239499 -2.683234621 1.896238912 -1.896238912 -2.683235451 -3.744368748 -3.744369335 2.683235036" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.339584673999 REF_stress="-5.14168264511693e-05 -5.14168264511693e-05 0.0001671046859663002 -0.0 0.0 6.151656021836326e-05" REF_cohesion_energy=-11.467286450399115 pbc="T T T" -Ba -1.89623950 1.89623950 -2.68323386 0.00000000 0.00000000 0.00000000 -Au -2.29007514 -2.29007514 0.00000076 -0.00074253 -0.00074253 0.00000000 -Au -1.45429419 -1.45429361 -2.68323428 0.00074253 0.00074253 -0.00000000 -3 -Lattice="3.276286035 -0.0 0.0 -0.0 3.276286035 0.0 -1.638143018 -1.638143018 4.491226065" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.144924667155 REF_stress="3.397183176237971e-05 3.397183176237971e-05 5.14168264511693e-05 0.0 0.0 -0.0" REF_cohesion_energy=-26.008029917255044 pbc="T T T" -Mo 0.00000000 0.00000000 2.85954860 0.00000000 0.00000000 -0.00013575 -Mo 1.63814302 1.63814302 1.63167746 -0.00000000 -0.00000000 0.00013575 -Au 1.63814302 -1.63814302 4.49122607 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.970288344 0.0 -0.0 0.0 2.970288344 -0.0 -1.485144172 -1.485144172 4.519068165" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.771293959391 REF_stress="-8.722497344394792e-05 -8.722497344394792e-05 -7.804339729195339e-05 0.0 0.0 0.0" REF_cohesion_energy=-22.37188328449156 pbc="T T T" -Cr 0.00000000 0.00000000 2.76951582 -0.00000000 -0.00000000 -0.00217541 -Cr 1.48514417 1.48514417 1.74955235 0.00000000 0.00000000 0.00217541 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.120845284 -0.0 -0.0 -0.0 3.120845284 -0.0 -1.560422642 -1.560422642 4.436794806" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7683.058851289695 REF_stress="0.00010191549528713913 0.00010191549528713913 6.977997875515833e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-21.320763948394415 pbc="T T T" -V 0.00000000 0.00000000 2.79673613 -0.00000000 -0.00000000 -0.00418087 -V 1.56042264 1.56042264 1.64005867 0.00000000 0.00000000 0.00418087 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.94543862 -1.94543862 1.94543862 3.331512487 3.331512487 -0.0 -3.331512487 -0.0 3.331512487" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.08920260397 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 -3.029920130158191e-05 2.0199467534387938e-05 -2.0199467534387938e-05 2.0199467534387938e-05" REF_cohesion_energy=-11.599350307769782 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.13778573 0.13778573 3.19372676 -0.00000077 0.00000077 -0.00000077 -Au 2.08322435 1.24828814 2.08322435 0.00000077 -0.00000077 0.00000077 -3 -Lattice="3.148947002 0.0 -0.0 0.0 3.148947002 -0.0 -1.574473501 -1.574473501 6.16358998" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7834.895278917031 REF_stress="0.00017169547404229747 0.00017169547404229747 1.3772364227991774e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.419475233730736 pbc="T T T" -Te 1.57447350 1.57447350 2.05452937 0.00000000 0.00000000 0.00000000 -Au 1.57447350 1.57447350 6.02479609 0.00000000 0.00000000 0.00024451 -Au 0.00000000 0.00000000 4.24785262 -0.00000000 -0.00000000 -0.00024451 -3 -Lattice="3.323451994 -0.0 -0.0 0.0 3.323451994 -0.0 -1.661725997 -1.661725997 4.371518456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8001.160913049958 REF_stress="0.00018730415350068813 0.00018730415350068813 -0.00013588732704951885 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.89245623739862 pbc="T T T" -Al 1.66172600 1.66172600 1.45717293 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.08691674 -0.00000000 -0.00000000 -0.00598501 -Au 0.00000000 0.00000000 2.82742912 0.00000000 0.00000000 0.00598501 -3 -Lattice="3.015503821 0.0 -0.0 -0.0 3.015503821 -0.0 -1.507751911 -1.507751911 6.544049308" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.103185979457 REF_stress="0.00014782337604711171 0.00014782337604711171 0.0001101789138239342 0.0 -0.0 -0.0" REF_cohesion_energy=-4.839656794556504 pbc="T T T" -Hg 0.00000000 0.00000000 0.08606203 0.00000000 0.00000000 0.00422612 -Hg 0.00000000 0.00000000 4.27663774 -0.00000000 -0.00000000 -0.00422612 -Au 1.50775191 1.50775191 2.18134988 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.213449758 -0.0 -0.0 -0.0 3.213449758 0.0 -0.0 0.0 3.213449758" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4063.448364655357 REF_stress="-0.0001615957402751035 -0.0001615957402751035 -0.0001615957402751035 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.909875754056884 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.60672488 1.60672488 1.60672488 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.493328943 1.493328943 -2.114064211 1.49332848 -1.49332848 -2.114064864 -3.931934907 -3.93193537 2.114064538" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6981.266403510392 REF_stress="2.570841322558465e-05 2.570841322558465e-05 0.00011844233236072926 -0.0 0.0 4.866235360557094e-05" REF_cohesion_energy=-19.123373975091454 pbc="T T T" -Ti -1.29933698 -1.29933651 -2.11406394 0.00007765 0.00007765 0.00000000 -Ti -0.01130830 -0.01130830 0.00000060 -0.00007765 -0.00007765 0.00000000 -Au -2.62129009 -2.62129009 0.00000060 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.860019115 1.860019115 -2.631023448 1.860018539 -1.860018539 -2.631024262 -3.444724186 -3.444724761 2.631023855" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16673.166472445682 REF_stress="-2.4790255610385195e-05 -2.4790255610385195e-05 -8.079787013755175e-05 0.0 -0.0 3.672630460797807e-05" REF_cohesion_energy=28.714903343417973 pbc="T T T" -Ce -1.08485291 -1.08485234 -2.63102311 0.00108912 0.00108912 -0.00000000 -Ce -0.06338814 -0.06338814 0.00000074 -0.00108912 -0.00108912 0.00000000 -Au -2.29648262 -2.29648262 0.00000074 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.726657463 1.726657463 -2.441999089 1.726656929 -1.726656929 -2.441999845 -4.243965032 -4.243965566 2.441999467" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.56115798573 REF_stress="0.0007850247609955312 0.0007850247609955312 0.0007749250272283373 -0.0 0.0 1.744499468878958e-05" REF_cohesion_energy=-15.203075745630485 pbc="T T T" -Lu -1.60714385 -1.60714331 -2.44199878 0.00247494 0.00247494 0.00000000 -Lu -4.05147685 -4.05147632 -2.44199878 -0.00247494 -0.00247494 -0.00000000 -Au -2.82931008 -2.82931008 0.00000069 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="4.332637853 0.0 -0.0 -0.0 4.332637853 -0.0 -2.166318927 -2.166318927 8.64213001" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5449.847593584987 REF_stress="9.089760390474572e-05 9.089760390474572e-05 -0.00039939856261176146 0.0 0.0 0.0" REF_cohesion_energy=-6.055765458327187 pbc="T T T" -Cs 0.00000000 0.00000000 6.68105474 0.00000000 0.00000000 0.28986000 -Cs 2.16631893 2.16631893 1.96107527 -0.00000000 -0.00000000 -0.28986000 -Au 2.16631893 2.16631893 8.64213001 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.853754026 -1.853754026 1.853754026 3.272172209 3.272172209 0.0 -3.272172209 -0.0 3.272172209" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22054.67310974599 REF_stress="-0.0012165588401392734 -0.0012165588401392734 -0.0012165588401392734 -0.0001652683707359013 0.0001652683707359013 -0.0001652683707359013" REF_cohesion_energy=-14.818912647788238 pbc="T T T" -Lu 1.70864218 1.56352970 1.70864218 -0.00000000 -0.00000000 -0.00000000 -Au 1.54479540 1.72737649 4.81696761 -0.00000051 0.00000051 -0.00000051 -Au 0.45407079 -0.45407111 3.72624300 0.00000051 -0.00000051 0.00000051 -2 -Lattice="3.117018068 -0.0 0.0 -0.0 3.117018068 0.0 0.0 0.0 3.117018068" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6301.7898032000385 REF_stress="-0.0001101789138239342 -0.0001101789138239342 -0.0001101789138239342 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.363904700639068 pbc="T T T" -Ru 1.55850903 1.55850903 1.55850903 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.206766919 0.0 0.0 -0.0 3.206766919 0.0 0.0 0.0 3.206766919" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3891.7501509341273 REF_stress="-8.079787013755175e-05 -8.079787013755175e-05 -8.079787013755175e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.976436400077091 pbc="T T T" -Si 1.60338346 1.60338346 1.60338346 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.276190898 0.0 0.0 0.0 3.276190898 0.0 -1.638095449 -1.638095449 4.305335665" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.85753850348 REF_stress="-0.00012119680520632764 -0.00012119680520632764 -0.000294728594479024 -0.0 -0.0 0.0" REF_cohesion_energy=-12.802679105980133 pbc="T T T" -Pd 0.00000000 0.00000000 2.85680210 -0.00000000 -0.00000000 0.00766600 -Pd 1.63809545 1.63809545 1.44853357 0.00000000 0.00000000 -0.00766600 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.751191439 1.751191439 -2.477234449 1.751190897 -1.751190897 -2.477235216 -4.499306859 -4.499307401 2.477234833" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.531727322354 REF_stress="0.002812316775355921 0.002812316775355921 0.000616083759798832 0.0 -0.0 0.0013487735367279945" REF_cohesion_energy=-12.010736208054368 pbc="T T T" -Bi -3.24449964 -3.24449964 0.00000000 0.14228176 0.14228176 -0.00000000 -Bi -1.25480776 -1.25480721 -2.47723483 -0.14228176 -0.14228176 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.548140113 1.548140113 -1.480601963 1.548140113 -1.548140113 -1.480601963 -4.424015034 -4.424015034 1.480601963" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.702649706109 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 -0.00013405101181911995 0.0 0.0 0.00014139627274071558" REF_cohesion_energy=-22.30323903120916 pbc="T T T" -Cr -1.32225402 -1.32225402 -1.48060303 -0.00253151 -0.00253151 0.00000000 -Cr -0.15241713 -0.15241713 -0.00000106 0.00253151 0.00253151 0.00000000 -Au -2.94934309 -2.94934309 -0.00000106 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="3.716149368 -0.0 0.0 -0.0 3.716149368 -0.0 -1.858074684 -1.858074684 4.994676822" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8430.882527861017 REF_stress="0.00021393072434147225 0.00021393072434147225 0.0002607567627166443 0.0 0.0 0.0" REF_cohesion_energy=-11.256707780756187 pbc="T T T" -Sr 1.85807468 1.85807468 1.66489266 0.00000000 0.00000000 0.00000000 -Au 1.85807468 1.85807468 4.79705941 0.00000000 -0.00000000 -0.00539623 -Au 0.00000000 0.00000000 3.52740274 -0.00000000 0.00000000 0.00539623 -2 -Lattice="-1.343920552 1.343920552 -1.900591259 1.343920968 -1.343920968 -1.900590671 -2.987947944 -2.987947944 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5931.135765193103 REF_stress="3.1217358916781356e-05 3.1217358916781356e-05 3.580814699277862e-05 -0.0 0.0 -4.590788075997259e-06" REF_cohesion_energy=-14.129293573303585 pbc="T T T" -Tc 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.49397376 -1.49397418 -1.90059097 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.886146739 1.886146739 -2.667153337 1.886146156 -1.886146156 -2.667154163 -4.195152706 -4.19515329 2.66715375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698346326013 REF_stress="-1.652683707359013e-05 -1.652683707359013e-05 3.2135516531980806e-05 -0.0 0.0 1.8363152303989035e-06" REF_cohesion_energy=-8.939218900793094 pbc="T T T" -Rb -2.30900693 -6.08129982 -0.00000041 0.00000000 0.00000000 0.00000000 -Au -2.22535674 -2.22535674 0.00000000 -0.00032216 -0.00032216 0.00000000 -Au -1.96979731 -1.96979673 -2.66715375 0.00032216 0.00032216 -0.00000000 -3 -Lattice="2.819936315 0.0 -0.0 0.0 2.819936315 0.0 -1.409968157 -1.409968157 9.820461138" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.214916126964 REF_stress="4.2235250299174776e-05 4.2235250299174776e-05 3.305367414718026e-05 0.0 0.0 -0.0" REF_cohesion_energy=-6.255785628874037 pbc="T T T" -Ar 1.40996816 1.40996816 3.27348665 0.00000000 -0.00000000 0.00000000 -Au 1.40996816 1.40996816 9.22104049 0.00000000 -0.00000000 0.00075359 -Au 0.00000000 0.00000000 7.14639395 -0.00000000 0.00000000 -0.00075359 -2 -Lattice="3.52505957 -0.0 0.0 0.0 3.52505957 0.0 -0.0 0.0 3.52505957" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4096.928671625015 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.569638593815398 pbc="T T T" -Te 1.76252979 1.76252979 1.76252979 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="4.15204928 -0.0 0.0 -0.0 4.15204928 0.0 0.0 0.0 4.15204928" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4594.085448678377 REF_stress="5.7843929757565454e-05 5.7843929757565454e-05 5.7843929757565454e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.1311492889972214 pbc="T T T" -Cs 2.07602464 2.07602464 2.07602464 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.503136614 1.503136614 -2.128006823 1.503136148 -1.503136148 -2.128007481 -4.150665755 -4.15066622 2.128007152" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.148966675417 REF_stress="-0.0001689410011966991 -0.0001689410011966991 -7.528892444635504e-05 -0.0 0.0 2.2035782764786838e-05" REF_cohesion_energy=-9.394144386717016 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -2.76640599 -2.76640599 0.00000000 -0.00036613 -0.00036613 -0.00000000 -Au -1.38426023 -1.38425977 -2.12800715 0.00036613 0.00036613 -0.00000000 -3 -Lattice="1.521842028 -1.521842028 1.521842028 3.255553114 3.255553114 -0.0 -3.255553114 0.0 3.255553114" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10064.271000771694 REF_stress="0.0002148488819566717 0.0002148488819566717 0.0002148488819566717 -0.0001671046859663002 0.0001671046859663002 -0.0001671046859663002" REF_cohesion_energy=-18.036752426693056 pbc="T T T" -Re 1.59246549 1.66308789 1.59246522 0.00000000 0.00000000 0.00000000 -Au 1.26820211 -1.26820185 1.26820185 -0.00000000 0.00000000 -0.00000000 -Au 0.18301777 -0.18301751 3.43857062 0.00000000 -0.00000000 0.00000000 -3 -Lattice="3.446583113 -3.446581447 3.446582893 2.308454955 2.30845447 6.74e-07 -2.308454356 7.5e-08 2.308454278" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.348376324996 REF_stress="-0.000170777316427098 -0.000170777316427098 -0.000170777316427098 0.00018546783827028926 -0.00018546783827028926 0.00018546783827028926" REF_cohesion_energy=-9.294897349375788 pbc="T T T" -Au 5.74836182 -1.13144595 3.43990450 -0.03672204 0.03672152 -0.03672204 -Au 1.53492032 -1.53491331 3.84337158 0.03672204 -0.03672127 0.03672178 -Cl 1.91834943 0.39011102 1.91834655 0.00000026 -0.00000026 0.00000026 -3 -Lattice="1.535907481 -1.535907481 1.535907481 3.200893314 3.200893314 -0.0 -3.200893314 -0.0 3.200893314" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.726225780502 REF_stress="0.00021393072434147225 0.00021393072434147225 0.00021393072434147225 -0.00024606624087345305 0.00024606624087345305 -0.00024606624087345305" REF_cohesion_energy=-6.440663975197822 pbc="T T T" -Au 3.30284972 3.09893503 0.10195721 -0.00064972 0.00064972 -0.00064972 -Au -0.14498378 0.14498190 3.05591034 0.00064972 -0.00064972 0.00064972 -He 1.57893297 1.62195847 1.57893378 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.685031664 0.0 0.0 -0.0 3.685031664 -0.0 -1.842515832 -1.842515832 4.559752175" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.392030040095 REF_stress="-0.00021760335480227008 -0.00021760335480227008 -0.00021852151241746952 -0.0 -0.0 0.0" REF_cohesion_energy=-13.415256143694933 pbc="T T T" -Eu 1.84251583 1.84251583 1.51991714 0.00000000 -0.00000000 -0.00000000 -Au 1.84251583 1.84251583 4.53899331 0.00000000 -0.00000000 -0.00095902 -Au 0.00000000 0.00000000 3.06059315 -0.00000000 0.00000000 0.00095902 -3 -Lattice="-1.587868995 1.587868995 -2.251613915 1.587868502 -1.587868502 -2.25161461 -3.99043249 -3.990432982 2.251614262" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.7995542287335 REF_stress="-0.00020474914818947773 -0.00020474914818947773 -5.6925772142366004e-05 -0.0 0.0 0.00017444994688789583" REF_cohesion_energy=-6.640221607633066 pbc="T T T" -Cd -1.38995020 -1.38994970 -2.25161363 0.00225691 0.00225691 -0.00000000 -Cd -3.93062564 -3.93062514 -2.25161363 -0.00225691 -0.00225691 0.00000000 -Au -2.66028767 -2.66028767 0.00000064 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.783744448 1.783744448 -2.52259481 1.783743896 -1.783743896 -2.522595591 -2.5225952 -2.5225952 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4757.823325525613 REF_stress="0.0002341301918758602 0.0002341301918758602 0.0002341301918758602 -0.0 0.0 0.0" REF_cohesion_energy=-7.504468109113077 pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.26129788 -1.26129732 -2.52259520 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.677117128 0.0 0.0 0.0 3.677117128 0.0 -1.838558564 -1.838558564 4.537422799" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.239236575577 REF_stress="0.00011293338666953257 0.00011293338666953257 0.00012670575089752432 -0.0 -0.0 0.0" REF_cohesion_energy=-11.803608506976161 pbc="T T T" -Ca 1.83855856 1.83855856 1.51247389 0.00000000 0.00000000 -0.00000000 -Au 1.83855856 1.83855856 4.50199314 0.00000000 0.00000000 -0.00019412 -Au 0.00000000 0.00000000 3.06037745 -0.00000000 -0.00000000 0.00019412 -3 -Lattice="1.57306671 -1.57306671 1.57306671 3.072273785 3.072273785 0.0 -3.072273785 -0.0 3.072273785" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11532.968667641799 REF_stress="0.00021576703957187115 0.00021576703957187115 0.00021576703957187115 0.00014415074558631391 -0.00014415074558631391 0.00014415074558631391" REF_cohesion_energy=-14.196512946698931 pbc="T T T" -Co 1.54844756 1.52382732 1.54844729 -0.00000000 -0.00000000 -0.00000000 -Au 0.05860618 -0.05860509 0.05860590 -0.01452879 0.01452879 -0.01452879 -Au -0.03398485 0.03398594 3.03828867 0.01452879 -0.01452879 0.01452879 -2 -Lattice="3.420043868 0.0 -0.0 0.0 3.420043868 0.0 0.0 -0.0 3.420043868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5702.952017847912 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -1.9281309919188485e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.949296832011896 pbc="T T T" -In 1.71002193 1.71002193 1.71002193 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.556861367 1.556861367 -2.201736187 1.556861848 -1.556861848 -2.201735506 -2.333343178 -2.333343178 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4262.637215259478 REF_stress="-6.427103306396161e-05 -6.427103306396161e-05 -0.00011385154428473201 -0.0 0.0 5.049866883596985e-05" REF_cohesion_energy=-8.485529099018095 pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.16667135 -1.16667183 -2.20173585 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.57157897 -1.57157897 1.57157897 3.183562656 3.183562656 0.0 -3.183562656 -0.0 3.183562656" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.144233903091 REF_stress="0.0001083425985935353 0.0001083425985935353 0.0001083425985935353 2.9381043686382456e-05 -2.9381043686382456e-05 2.9381043686382456e-05" REF_cohesion_energy=-17.267826271190643 pbc="T T T" -Pt -0.27747444 0.27747444 2.90608794 -0.00000051 0.00000051 -0.00000051 -Pt 1.84490069 1.33866197 1.84490041 -0.00000026 0.00000026 -0.00000026 -Au -0.00207615 0.00207615 -0.00207643 0.00000077 -0.00000077 0.00000077 -2 -Lattice="-1.77397947 1.77397947 -2.50878432 1.773978921 -1.773978921 -2.508785096 -2.508784542 -2.508784542 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5000.423855746979 REF_stress="-0.00033237305670220154 -0.00033237305670220154 -0.00033237305670220154 -0.0 0.0 9.181576151994517e-07" REF_cohesion_energy=-10.480521024478548 pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.25439255 -1.25439200 -2.50878471 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.264044684 -0.0 -0.0 0.0 3.264044684 -0.0 -1.632022342 -1.632022342 4.197898999" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.454904280727 REF_stress="-0.00024055729518225634 -0.00024055729518225634 -0.00025983860510144484 -0.0 0.0 0.0" REF_cohesion_energy=-15.647683241026243 pbc="T T T" -Mn 1.63202234 1.63202234 1.39929999 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.04863056 -0.00000000 -0.00000000 -0.00112152 -Au 0.00000000 0.00000000 2.74996943 0.00000000 0.00000000 0.00112152 -3 -Lattice="4.367402969 -4.367402969 4.367402969 3.320898264 3.320898264 0.0 -3.320898264 -0.0 3.320898264" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.801903766686 REF_stress="-0.0005867027161124496 -0.0005867027161124496 -0.0005867027161124496 0.000380117252692573 -0.000380117252692573 0.000380117252692573" REF_cohesion_energy=-6.148806103986317 pbc="T T T" -K 2.24267936 -2.24267936 5.56357525 0.00182703 -0.00182703 0.00182703 -K 2.12472519 1.19617307 2.12472282 -0.00182703 0.00182703 -0.00182703 -Au 0.00000079 -0.00000079 -0.00000158 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.445537225 0.0 -0.0 0.0 3.445537225 -0.0 -1.722768612 -1.722768612 4.631907285" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.696517210813 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -0.00019648572965268266 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.682890330152986 pbc="T T T" -Mg 0.00000000 0.00000000 3.19807173 -0.00000000 -0.00000000 -0.00070165 -Mg 1.72276861 1.72276861 1.43383556 0.00000000 0.00000000 0.00070165 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.607326435 -2.607326435 2.607326435 2.952901512 2.952901512 0.0 -2.952901512 -0.0 2.952901512" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.78896301753 REF_stress="-4.774419599037149e-05 -4.774419599037149e-05 -4.774419599037149e-05 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-11.85331148223122 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.68960064 -0.68960064 3.64250215 0.00096416 -0.00096416 0.00096416 -Au 1.91772579 1.03517572 1.91772579 -0.00096416 0.00096416 -0.00096416 -3 -Lattice="-1.838058994 1.838058994 -2.599422206 1.838058425 -1.838058425 -2.59942301 -3.218962456 -3.218963025 2.599422608" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.87852947292 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 6.518919067916107e-05 0.0 -0.0 -7.437076683115559e-05" REF_cohesion_energy=-13.169174237820698 pbc="T T T" -Gd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.12814177 -2.12814177 0.00000000 -0.02773218 -0.02773218 -0.00000000 -Au -1.09082126 -1.09082069 -2.59942261 0.02773218 0.02773218 0.00000000 -3 -Lattice="1.993104264 -1.993104264 1.993104264 3.13868606 3.13868606 -0.0 -3.13868606 -0.0 3.13868606" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.985091531507 REF_stress="-0.00029840122493982177 -0.00029840122493982177 -0.00029840122493982177 0.00010007918005674023 -0.00010007918005674023 0.00010007918005674023" REF_cohesion_energy=-12.036689136206405 pbc="T T T" -Tb -0.04960479 0.04960479 3.08908127 -0.00007456 0.00007456 -0.00007456 -Tb 2.04270906 1.09597700 2.04270906 0.00007456 -0.00007456 0.00007456 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.849424038 -1.849424038 1.849424038 2.808916435 2.808916435 -0.0 -2.808916435 -0.0 2.808916435" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.574672368595 REF_stress="-0.00014874153366231118 -0.00014874153366231118 -0.00014874153366231118 -0.00020842177865027553 0.00020842177865027553 -0.00020842177865027553" REF_cohesion_energy=-12.00215926281544 pbc="T T T" -Be 1.55278026 1.25613584 1.55278026 0.00000000 0.00000000 0.00000000 -Au 2.96163998 2.65619255 0.15272354 -0.02473427 0.02473427 -0.02473427 -Au 0.14392054 -0.14392088 2.95283697 0.02473427 -0.02473427 0.02473427 -3 -Lattice="1.68331078 -1.68331078 1.68331078 3.277147274 3.277147274 0.0 -3.277147274 0.0 3.277147274" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.065419386745 REF_stress="-3.029920130158191e-05 -3.029920130158191e-05 -3.029920130158191e-05 -5.14168264511693e-05 5.14168264511693e-05 -5.14168264511693e-05" REF_cohesion_energy=-8.25849881614522 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.03801759 -0.03801759 3.31516486 0.00494860 -0.00494860 0.00494860 -Au 1.64529319 1.63185408 1.64529319 -0.00494860 0.00494860 -0.00494860 -3 -Lattice="1.547195792 -1.547195792 1.547195792 3.234865309 3.234865309 0.0 -3.234865309 0.0 3.234865309" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4046.061039358602 REF_stress="0.0002910559640182262 0.0002910559640182262 0.0002910559640182262 4.6826038375172033e-05 -4.6826038375172033e-05 4.6826038375172033e-05" REF_cohesion_energy=-14.630380942602187 pbc="T T T" -Si -1.07828845 1.07828845 2.15657686 0.00000000 -0.00000000 0.00000000 -Si 2.62548424 0.60938107 2.62548424 -0.00000000 0.00000000 -0.00000000 -Au 1.54719579 -1.54719579 1.54719579 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.921203228 0.0 0.0 -0.0 2.921203228 -0.0 -1.460601614 -1.460601614 10.711684701" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4883.684171972669 REF_stress="-0.00027636544217503496 -0.00027636544217503496 2.7544728455983548e-06 -0.0 -0.0 0.0" REF_cohesion_energy=-2.116222932789242 pbc="T T T" -Ar 0.00000000 0.00000000 7.11610354 -0.00000000 0.00000000 0.00586854 -Ar 1.46060161 1.46060161 3.59558116 0.00000000 -0.00000000 -0.00586854 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -3 -Lattice="1.789877017 -1.789877017 1.789877017 3.355399156 3.355399156 -0.0 -3.355399156 0.0 3.355399156" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.404911521773 REF_stress="-7.620708206155449e-05 -7.620708206155449e-05 -7.620708206155449e-05 -2.4790255610385195e-05 2.4790255610385195e-05 -2.4790255610385195e-05" REF_cohesion_energy=-14.271750755173343 pbc="T T T" -Pm 1.71509285 1.64030776 1.71509285 0.00000000 0.00000000 0.00000000 -Au 1.49156495 -1.49156350 1.49156495 0.00000694 -0.00000694 0.00000694 -Au 0.37309861 -0.37309716 3.72849777 -0.00000694 0.00000694 -0.00000694 -2 -Lattice="-1.961275255 1.961275255 -2.773661727 1.961274648 -1.961274648 -2.773662585 -2.773662845 -2.773662845 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9586.088751484254 REF_stress="2.1117625149587388e-05 2.1117625149587388e-05 2.0199467534387938e-05 -0.0 0.0 1.8363152303989035e-06" REF_cohesion_energy=-7.333223912753965 pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.38683173 -1.38683112 -2.77366216 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.675216047 0.0 -0.0 -0.0 2.675216047 0.0 -1.337608023 -1.337608023 5.334023033" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9481.22643022919 REF_stress="-0.0001726136316574969 -0.0001726136316574969 0.00018454968065508977 -0.0 -0.0 0.0" REF_cohesion_energy=-21.96230010608997 pbc="T T T" -Mn 0.00000000 0.00000000 3.28689393 -0.00000000 0.00000000 -0.00432177 -Mn 1.33760802 1.33760802 2.04712911 0.00000000 -0.00000000 0.00432177 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="3.751002256 -0.0 -0.0 -0.0 3.751002256 0.0 -0.0 0.0 3.751002256" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4692.568945492193 REF_stress="6.427103306396161e-05 6.427103306396161e-05 6.427103306396161e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.059896064032728 pbc="T T T" -Sr 1.87550113 1.87550113 1.87550113 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.058457095 0.0 0.0 -0.0 3.058457095 -0.0 -1.529228548 -1.529228548 4.248298271" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.969767058854 REF_stress="0.00022953940379986294 0.00022953940379986294 -1.744499468878958e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.840936286353099 pbc="T T T" -Cu 0.00000000 0.00000000 2.73821534 -0.00000000 0.00000000 0.00069908 -Cu 1.52922855 1.52922855 1.51008293 0.00000000 -0.00000000 -0.00069908 -Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.156382414 2.156382414 -1.32198806 2.156382414 -2.156382414 -1.32198806 -3.383408464 -3.383408464 1.32198806" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3768.5250700139445 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 -7.345260921595614e-06 0.0 -0.0 0.00015425047935350788" REF_cohesion_energy=-9.834512734654254 pbc="T T T" -H -1.41704579 -1.41704579 -1.32198932 -0.00131538 -0.00131538 -0.00000000 -H -3.09416602 -3.09416602 -1.32198932 0.00131538 0.00131538 -0.00000000 -Au -2.25560590 -2.25560590 -0.00000126 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.663033081 1.663033081 -2.348158584 1.663032567 -1.663032567 -2.348159312 -3.091058849 -3.091059363 2.348158948" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8001.16092271 REF_stress="1.1936048997592873e-05 1.1936048997592873e-05 7.437076683115559e-05 0.0 -0.0 -0.00021852151241746952" REF_cohesion_energy=-12.892465897440161 pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.12219978 -2.12219978 0.00000000 0.00500337 0.00500337 -0.00000000 -Au -0.96885959 -0.96885907 -2.34815895 -0.00500337 -0.00500337 0.00000000 -2 -Lattice="3.124764319 -0.0 0.0 -0.0 3.124764319 -0.0 0.0 -0.0 3.124764319" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10014.041530287866 REF_stress="-8.722497344394792e-05 -8.722497344394792e-05 -8.722497344394792e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.9563973175663705 pbc="T T T" -Zn 1.56238216 1.56238216 1.56238216 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.875634983 1.875634983 -2.652652106 1.875634403 -1.875634403 -2.652652927 -4.028477037 -4.028477617 2.652652516" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.617804524263 REF_stress="-0.00019832204488308156 -0.00019832204488308156 0.00021393072434147225 -0.0 0.0 -0.00027728359979023443" REF_cohesion_energy=-9.11609971476355 pbc="T T T" -K 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.15682185 -2.15682185 0.00000000 -0.00716849 -0.00716849 0.00000000 -Au -1.87165577 -1.87165519 -2.65265252 0.00716849 0.00716849 -0.00000000 -3 -Lattice="-1.408191083 1.408191083 -1.992281726 1.408190647 -1.408190647 -1.992282342 -4.81453151 -4.814531946 1.992282034" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.223166828262 REF_stress="1.5608679458390678e-05 1.5608679458390678e-05 1.744499468878958e-05 -0.0 0.0 4.6826038375172033e-05" REF_cohesion_energy=-9.554240803661742 pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au -3.18324848 -3.18324848 0.00000000 -0.00734847 -0.00734847 -0.00000000 -Au -1.63128346 -1.63128303 -1.99228203 0.00734847 0.00734847 0.00000000 -2 -Lattice="3.53242183 -0.0 0.0 -0.0 3.53242183 -0.0 0.0 -0.0 3.53242183" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14202.64134578307 REF_stress="0.00018546783827028926 0.00018546783827028926 0.00018546783827028926 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.36184847496952 pbc="T T T" -Dy 1.76621092 1.76621092 1.76621092 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.409468601 -0.0 -0.0 -0.0 3.409468601 -0.0 -1.704734301 -1.704734301 4.370385561" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11383.926710631513 REF_stress="-0.00017444994688789583 -0.00017444994688789583 -0.0002736109693294366 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.134311182013334 pbc="T T T" -Ag 1.70473430 1.70473430 1.45679519 0.00000000 0.00000000 0.00000000 -Au 1.70473430 1.70473430 4.37232225 -0.00000000 -0.00000000 -0.00279967 -Au 0.00000000 0.00000000 2.91165369 0.00000000 0.00000000 0.00279967 -3 -Lattice="3.318845657 0.0 0.0 -0.0 3.318845657 0.0 -1.659422829 -1.659422829 6.632301235" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4839.30190242973 REF_stress="-1.652683707359013e-05 -1.652683707359013e-05 -0.00011844233236072926 0.0 -0.0 0.0" REF_cohesion_energy=-6.3963488330500695 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Br 0.00000000 0.00000000 4.89702832 -0.00000000 -0.00000000 0.00032165 -Br 1.65942283 1.65942283 1.73527291 0.00000000 0.00000000 -0.00032165 -2 -Lattice="-1.80524466 1.80524466 -2.552990886 1.805244101 -1.805244101 -2.552991676 -2.552962986 -2.552962986 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10206.087888418691 REF_stress="-3.1217358916781356e-05 -3.1217358916781356e-05 -3.1217358916781356e-05 0.0 -0.0 -9.181576151994517e-07" REF_cohesion_energy=11.911184801907439 pbc="T T T" -Ce 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.27648177 -1.27648121 -2.55299128 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.658240032 -1.658240032 1.658240032 3.176193104 3.176193104 -0.0 -3.176193104 0.0 3.176193104" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.121801690684 REF_stress="0.00010375181051753804 0.00010375181051753804 0.00010375181051753804 -1.4690521843191228e-05 1.4690521843191228e-05 -1.4690521843191228e-05" REF_cohesion_energy=-11.391156208084794 pbc="T T T" -Ga 1.61147847 1.56471605 1.61147847 0.00000000 0.00000000 0.00000000 -Au 0.13833796 -0.13833655 0.13833796 -0.00013035 0.00013035 -0.00013035 -Au -0.09157413 0.09157554 3.08461898 0.00013035 -0.00013035 0.00013035 -3 -Lattice="-1.371456235 1.371456235 -1.939476036 1.371455811 -1.371455811 -1.939476636 -3.539398222 -3.539398647 1.939476336" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.577774026026 REF_stress="0.00028095623025103223 0.00028095623025103223 0.000313091746783013 0.0 -0.0 -3.305367414718026e-05" REF_cohesion_energy=-15.828492528324205 pbc="T T T" -Ni -1.08189571 -1.08189529 -1.93947579 0.00004448 0.00004448 -0.00000000 -Ni -0.09790326 -0.09790326 0.00000055 -0.00004448 -0.00004448 0.00000000 -Au -2.35959860 -2.35959860 0.00000055 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="3.45624438 -0.0 0.0 -0.0 3.45624438 -0.0 0.0 -0.0 3.45624438" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18316.24248944642 REF_stress="-0.012496125142864538 -0.012496125142864538 -0.012496125142864538 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.50506300032066 pbc="T T T" -Lu 1.72812219 1.72812219 1.72812219 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.812776478 0.0 0.0 0.0 2.812776478 -0.0 -1.406388239 -1.406388239 5.729293249" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.139968641939 REF_stress="-0.00016251389789030294 -0.00016251389789030294 0.0002644293931774421 0.0 0.0 -0.0" REF_cohesion_energy=-12.400397277539014 pbc="T T T" -Cu 1.40638824 1.40638824 1.90976460 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.12879333 0.00000000 -0.00000000 -0.00456191 -Au 0.00000000 0.00000000 3.69073588 -0.00000000 0.00000000 0.00456191 -3 -Lattice="1.869742178 -1.869742178 1.869742178 3.35001546 3.35001546 -0.0 -3.35001546 -0.0 3.35001546" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13945.072564331085 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 -2.2035782764786838e-05 9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=7.043279541614538 pbc="T T T" -Ce 1.73991919 1.61009524 1.73991919 0.00000000 0.00000000 0.00000000 -Au 1.55811392 -1.55811494 1.55811392 0.00000617 -0.00000617 0.00000617 -Au 0.44145119 -0.44145222 3.79146665 -0.00000617 0.00000617 -0.00000617 -3 -Lattice="1.615989093 -1.615989093 1.615989093 3.292520326 3.292520326 0.0 -3.292520326 0.0 3.292520326" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.40144121188 REF_stress="9.640654959594242e-05 9.640654959594242e-05 9.640654959594242e-05 -0.00013588732704951885 0.00013588732704951885 -0.00013588732704951885" REF_cohesion_energy=-12.33792205338068 pbc="T T T" -Ge 1.63617046 1.65635098 1.63617046 0.00000000 0.00000000 0.00000000 -Au 0.20420132 -0.20420021 0.20420132 -0.00519363 0.00519363 -0.00519363 -Au -0.22438073 0.22438184 3.06813959 0.00519363 -0.00519363 0.00519363 -3 -Lattice="1.580955907 -1.580955907 1.580955907 3.103141562 3.103141562 0.0 -3.103141562 -0.0 3.103141562" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9139.196430318842 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -0.00012027864759112817 -3.672630460797807e-05 3.672630460797807e-05 -3.672630460797807e-05" REF_cohesion_energy=-25.235200226741654 pbc="T T T" -Os -0.24390223 0.24390223 2.85923934 0.00000026 -0.00000026 0.00000026 -Os 1.82485886 1.27828270 1.82485886 -0.00000026 0.00000026 -0.00000026 -Au -3.10314120 -0.00000037 3.10314193 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.644559635 1.644559635 -2.286360773 1.644559135 -1.644559135 -2.286361492 -4.398701728 -4.398702228 2.286361132" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.781483636412 REF_stress="0.00019464941442228376 0.00019464941442228376 -0.0002928922792486251 0.0 -0.0 -0.00025157518656464977" REF_cohesion_energy=-9.892812256712205 pbc="T T T" -In -1.61455907 -1.61455857 -2.28636049 -0.00218030 -0.00218030 -0.00000000 -In -4.25037740 -4.25037690 -2.28636049 0.00218030 0.00218030 -0.00000000 -Au -2.93246799 -2.93246799 0.00000065 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.203719018 -2.203719018 2.203719018 3.331163439 3.331163439 -0.0 -3.331163439 -0.0 3.331163439" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8431.257685768094 REF_stress="0.00014690521843191228 0.00014690521843191228 0.00014690521843191228 6.610734829436053e-05 -6.610734829436053e-05 6.610734829436053e-05" REF_cohesion_energy=-11.631865687833852 pbc="T T T" -Sr 1.84496081 1.48620147 1.84496081 0.00000000 0.00000000 0.00000000 -Au 1.83643249 -1.83643365 1.83643249 0.00000051 -0.00000051 0.00000051 -Au 0.72604471 -0.72604587 4.05720815 -0.00000051 0.00000051 -0.00000051 -3 -Lattice="-1.918935879 1.918935879 -2.712565422 1.918935285 -1.918935285 -2.712566262 -4.938677068 -4.938677661 2.712565842" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.879639982027 REF_stress="0.00016251389789030294 0.00016251389789030294 0.0003002375401702207 -0.0 0.0 -0.00010558812574793694" REF_cohesion_energy=-8.978311777806994 pbc="T T T" -Sr -2.03721152 -2.03721093 -2.71256507 0.03686499 0.03686499 0.00000000 -Sr -4.54769223 -4.54769163 -2.71256507 -0.03686499 -0.03686499 -0.00000000 -Au -3.29245158 -3.29245158 0.00000077 0.00000000 0.00000000 -0.00000000 -2 -Lattice="-2.606590194 2.606590194 -1.982690271 2.606590194 -2.606590194 -1.982690271 -2.796784858 -2.796784858 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8811.437277952713 REF_stress="-1.744499468878958e-05 -1.744499468878958e-05 9.181576151994517e-06 -0.0 0.0 -2.3872097995185745e-05" REF_cohesion_energy=-5.198270686212709 pbc="T T T" -Au -1.39839201 -1.39839201 -1.98268905 0.00000000 0.00000000 0.00000000 -I 0.00000041 0.00000041 0.00000122 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.759683735 1.759683735 -2.488645908 1.75968319 -1.75968319 -2.488646678 -2.488695361 -2.488695361 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15678.644678053764 REF_stress="-5.6007614527166554e-05 -5.6007614527166554e-05 -3.580814699277862e-05 -0.0 0.0 1.0099733767193969e-05" REF_cohesion_energy=-8.093955366663067 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.24434795 -1.24434741 -2.48864629 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.430500997 1.430500997 -2.021715027 1.430500554 -1.430500554 -2.021715653 -4.166284575 -4.166285018 2.02171534" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.195790024467 REF_stress="-5.7843929757565454e-05 -5.7843929757565454e-05 0.00025800228987104596 -0.0 0.0 -0.00012578759328232489" REF_cohesion_energy=-12.49320434756737 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -2.80654861 -2.80654861 0.00000000 0.00162905 0.00162905 -0.00000000 -Au -1.35973641 -1.35973597 -2.02171534 -0.00162905 -0.00162905 0.00000000 -3 -Lattice="-1.394763418 1.394763418 -1.973764416 1.394762987 -1.394762987 -1.973765026 -4.293253394 -4.293253826 1.973764721" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.51233999531 REF_stress="0.0002148488819566717 0.0002148488819566717 0.00011752417474552982 0.0 -0.0 8.5388658213549e-05" REF_cohesion_energy=-14.493490410708546 pbc="T T T" -Rh 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.90197217 -2.90197217 0.00000000 -0.00466784 -0.00466784 0.00000000 -Au -1.39128166 -1.39128123 -1.97376472 0.00466784 0.00466784 -0.00000000 -3 -Lattice="3.583628388 0.0 -0.0 0.0 3.583628388 0.0 -1.791814194 -1.791814194 4.865485938" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.792422128647 REF_stress="-3.764446222317752e-05 -3.764446222317752e-05 -4.6826038375172033e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-11.856770593347392 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 3.09608024 0.00000000 -0.00000000 0.00200546 -Au 1.79181419 1.79181419 1.76940570 -0.00000000 0.00000000 -0.00200546 -3 -Lattice="-1.508268925 1.508268925 -2.13133468 1.508268459 -1.508268459 -2.13133534 -4.210520112 -4.210520578 2.13133501" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.893591122185 REF_stress="0.00011385154428473201 0.00011385154428473201 0.00023963913756705688 -0.0 0.0 3.029920130158191e-05" REF_cohesion_energy=-13.116864761484976 pbc="T T T" -Ge -1.49234305 -1.49234259 -2.13133441 -0.00053582 -0.00053582 0.00000000 -Ge -4.12168292 -4.12168245 -2.13133441 0.00053582 0.00053582 0.00000000 -Au -2.80701275 -2.80701275 0.00000060 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.653271303 1.653271303 -2.331610614 1.653270792 -1.653270792 -2.331611337 -2.905100633 -2.905101143 2.331610976" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.684580321933 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 2.9381043686382456e-05 0.0 -0.0 -0.0001065062833631364" REF_cohesion_energy=-7.631085033433919 pbc="T T T" -Zn -0.95587978 -0.95587927 -2.33161032 0.00035250 0.00035250 0.00000000 -Zn -0.01248841 -0.01248841 0.00000066 -0.00035250 -0.00035250 0.00000000 -Au -1.93673441 -1.93673441 0.00000066 0.00000000 -0.00000000 0.00000000 -3 -Lattice="3.035603098 -0.0 0.0 0.0 3.035603098 0.0 -1.517801549 -1.517801549 5.662608826" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.744935546485 REF_stress="3.488998937757916e-05 3.488998937757916e-05 0.0002644293931774421 0.0 0.0 0.0" REF_cohesion_energy=-10.633956537585618 pbc="T T T" -Ga 0.00000000 0.00000000 3.84865965 0.00000000 0.00000000 -0.00043889 -Ga 1.51780155 1.51780155 1.81394917 -0.00000000 -0.00000000 0.00043889 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="3.695722129 0.0 -0.0 0.0 3.695722129 -0.0 -1.847861065 -1.847861065 4.573804604" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.244788446384 REF_stress="0.00031125543155261415 0.00031125543155261415 0.00012027864759112817 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.111627679783851 pbc="T T T" -Pm 1.84786106 1.84786106 1.52460141 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.02104736 -0.00000000 -0.00000000 -0.00607629 -Au 0.00000000 0.00000000 3.07025017 0.00000000 0.00000000 0.00607629 -2 -Lattice="-1.440849594 1.440849594 -2.03766429 1.44085004 -1.44085004 -2.03766366 -3.204693521 -3.204693521 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5033.175046339252 REF_stress="-0.00023321203426066072 -0.00023321203426066072 -0.00027636544217503496 0.0 -0.0 4.2235250299174776e-05" REF_cohesion_energy=-5.622890966751584 pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.60234654 -1.60234698 -2.03766397 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.65418831 -2.65418831 2.65418831 2.294151456 2.294151456 0.0 -2.294151456 0.0 2.294151456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.780158010845 REF_stress="0.00013864179989511721 0.00013864179989511721 0.00013864179989511721 1.1017891382393419e-05 -1.1017891382393419e-05 1.1017891382393419e-05" REF_cohesion_energy=-12.984362513465385 pbc="T T T" -Au 0.10821074 -0.10821074 0.10821074 -0.00157249 0.00157249 -0.00157249 -Au 0.89653190 -0.89653190 3.19068336 0.00157249 -0.00157249 0.00157249 -N 1.64944705 0.64470441 1.64944705 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.835242413 1.835242413 -2.595420173 1.835241845 -1.835241845 -2.595420976 -3.199897326 -3.199897894 2.595420574" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.17877797533 REF_stress="-3.488998937757916e-05 -3.488998937757916e-05 0.00012395127805192599 0.0 -0.0 -0.00016251389789030294" REF_cohesion_energy=-12.782510015127627 pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.12375396 -2.12375396 0.00000000 0.00250168 0.00250168 -0.00000000 -Au -1.07614393 -1.07614336 -2.59542057 -0.00250168 -0.00250168 0.00000000 -2 -Lattice="-1.543617843 1.543617843 -2.183002603 1.54361832 -1.54361832 -2.183001927 -2.264309112 -2.264309112 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10014.039885359713 REF_stress="0.0001671046859663002 0.0001671046859663002 5.6007614527166554e-05 -0.0 0.0 0.0001101789138239342" REF_cohesion_energy=-5.954752389412533 pbc="T T T" -Zn 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -1.13215432 -1.13215479 -2.18300226 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.429570766 -0.0 0.0 -0.0 3.429570766 -0.0 0.0 -0.0 3.429570766" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5033.058483655325 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -1.3772364227991774e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.506328282825052 pbc="T T T" -Na 1.71478538 1.71478538 1.71478538 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.77141134 1.77141134 -2.505157314 1.771410792 -1.771410792 -2.50515809 -2.505236451 -2.505236451 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12934.317704470293 REF_stress="-9.457023436554353e-05 -9.457023436554353e-05 -9.732470721114188e-05 -0.0 0.0 6.427103306396162e-06" REF_cohesion_energy=-8.725119887294568 pbc="T T T" -Gd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.25261850 -1.25261795 -2.50515770 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.888752271 1.888752271 -2.670565997 1.888751686 -1.888751686 -2.670566824 -3.375451292 -3.375451876 2.670566411" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-26087.73602900511 REF_stress="0.00014047811512551611 0.00014047811512551611 -2.0199467534387938e-05 0.0 -0.0 4.498972314477313e-05" REF_cohesion_energy=-10.98506470501161 pbc="T T T" -Ho -1.22235946 -1.22235887 -2.67056566 -0.00355429 -0.00355429 -0.00000000 -Ho -3.27824250 -3.27824191 -2.67056566 0.00355429 0.00355429 0.00000000 -Au -2.25030069 -2.25030069 0.00000076 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.125137751 0.0 -0.0 -0.0 3.125137751 -0.0 0.0 -0.0 3.125137751" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.1438282333265 REF_stress="-0.00023872097995185744 -0.00023872097995185744 -0.00023872097995185744 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.216399236626785 pbc="T T T" -V 1.56256888 1.56256888 1.56256888 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.523590747 -0.0 -0.0 -0.0 3.523590747 -0.0 -1.761795374 -1.761795374 4.328816203" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9012.139465996612 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 2.0199467534387938e-05 0.0 0.0 0.0" REF_cohesion_energy=-17.37603046381082 pbc="T T T" -Hf 1.76179537 1.76179537 1.44293815 0.00000000 0.00000000 0.00000000 -Au 1.76179537 1.76179537 4.31869103 0.00000000 0.00000000 0.00021597 -Au 0.00000000 0.00000000 2.89600147 -0.00000000 -0.00000000 -0.00021597 -2 -Lattice="3.537169949 -0.0 0.0 -0.0 3.537169949 -0.0 0.0 -0.0 3.537169949" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13543.559592780439 REF_stress="0.0001101789138239342 0.0001101789138239342 0.0001101789138239342 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.527006256739696 pbc="T T T" -Tb 1.76858497 1.76858497 1.76858497 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="4.089264557 -4.089264557 4.089264557 3.157363121 3.157363121 -0.0 -3.157363121 0.0 3.157363121" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.832955315525 REF_stress="9.732470721114188e-05 9.732470721114188e-05 9.732470721114188e-05 1.1936048997592873e-05 -1.1936048997592873e-05 1.1936048997592873e-05" REF_cohesion_energy=-8.931627111305716 pbc="T T T" -Sr 2.07394783 -2.07394783 5.23131302 -0.01980109 0.01980109 -0.01980109 -Sr 2.01531535 1.14204777 2.01531742 0.01980109 -0.01980109 0.01980109 -Au -0.00000069 0.00000069 0.00000138 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.131851422 -0.0 -0.0 -0.0 3.131851422 -0.0 -1.565925711 -1.565925711 5.387979265" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.218569627401 REF_stress="-4.590788075997259e-06 -4.590788075997259e-06 5.2334984066368754e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.223257361481046 pbc="T T T" -P 0.00000000 0.00000000 2.32996561 -0.00000000 -0.00000000 -0.00081324 -P 1.56592571 1.56592571 3.05801365 0.00000000 0.00000000 0.00081324 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.699723589 0.0 -0.0 -0.0 3.699723589 0.0 -1.849861795 -1.849861795 4.307130345" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.531303374879 REF_stress="-0.00011568785951513091 -0.00011568785951513091 0.00026718386602304044 0.0 0.0 -0.0" REF_cohesion_energy=-12.059297813078956 pbc="T T T" -Sb 1.84986179 1.84986179 1.43571027 0.00000000 -0.00000000 0.00000000 -Au 1.84986179 1.84986179 4.29209773 -0.00000000 0.00000000 -0.00063583 -Au 0.00000000 0.00000000 2.88645316 0.00000000 -0.00000000 0.00063583 -3 -Lattice="1.549730232 -1.549730232 1.549730232 3.107241059 3.107241059 0.0 -3.107241059 0.0 3.107241059" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.23801226271 REF_stress="-0.00022494861572386565 -0.00022494861572386565 -0.00022494861572386565 7.896155490715285e-05 -7.896155490715285e-05 7.896155490715285e-05" REF_cohesion_energy=-14.809809194708578 pbc="T T T" -Fe 1.55232449 1.55491766 1.55232421 0.00000000 0.00000000 0.00000000 -Au 3.13377797 3.08070524 0.02653663 0.00033836 -0.00033836 0.00033836 -Au -0.02912899 0.02913008 3.07811179 -0.00033836 0.00033836 -0.00033836 -3 -Lattice="1.577992997 -1.577992997 1.577992997 3.4523088 3.4523088 -0.0 -3.4523088 0.0 3.4523088" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.7830359527 REF_stress="-1.2854206612792324e-05 -1.2854206612792324e-05 -1.2854206612792324e-05 0.00013864179989511721 -0.00013864179989511721 0.00013864179989511721" REF_cohesion_energy=-13.275964781079892 pbc="T T T" -As -1.15076987 1.15076987 2.30153947 0.00000000 -0.00000000 0.00000000 -As 2.72876232 0.72354648 2.72876287 -0.00000000 0.00000000 -0.00000000 -Au -0.00000027 3.45230907 3.45230907 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.451609731 1.451609731 -2.051560031 1.451609282 -1.451609282 -2.051560666 -4.269856658 -4.269857107 2.051560348" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9405.111003883781 REF_stress="4.774419599037149e-05 4.774419599037149e-05 8.997944628954627e-05 -0.0 0.0 4.498972314477313e-05" REF_cohesion_energy=-18.468516058481327 pbc="T T T" -Ta 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au -2.88571971 -2.88571971 0.00000000 -0.00013318 -0.00013318 0.00000000 -Au -1.38413739 -1.38413694 -2.05156035 0.00013318 0.00013318 -0.00000000 -2 -Lattice="-2.121836681 2.121836681 -1.585999302 2.121836681 -2.121836681 -1.585999302 -2.909364918 -2.909364918 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4189.39808252972 REF_stress="9.089760390474572e-05 9.089760390474572e-05 0.0001065062833631364 0.0 -0.0 4.0398935068775876e-05" REF_cohesion_energy=-5.461374206200162 pbc="T T T" -Au -1.45468170 -1.45468170 -1.58600077 0.00000000 0.00000000 0.00000000 -Cl 2.12183744 -2.12183592 -1.58600077 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.52955354 0.0 -0.0 -0.0 3.52955354 -0.0 -0.0 -0.0 3.52955354" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5706.773616163197 REF_stress="4.2235250299174776e-05 4.2235250299174776e-05 4.2235250299174776e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.2255369655968025 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.76477677 1.76477677 1.76477677 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.384980824 -2.384980824 2.384980824 3.379443695 3.379443695 -0.0 -3.379443695 -0.0 3.379443695" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.847520664705 REF_stress="3.764446222317752e-05 3.764446222317752e-05 3.764446222317752e-05 1.4690521843191228e-05 -1.4690521843191228e-05 1.4690521843191228e-05" REF_cohesion_energy=-11.97522244110587 pbc="T T T" -Ba 1.92147594 1.45796940 1.92147594 -0.00000000 -0.00000000 -0.00000000 -Au -1.39195853 -1.98748353 5.36692887 -0.00000000 0.00000000 -0.00000000 -Au 0.86100383 -0.86100219 4.24044753 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.659077802 0.0 -0.0 0.0 2.659077802 0.0 -1.329538901 -1.329538901 4.101802002" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3766.938895318744 REF_stress="-0.0001065062833631364 -0.0001065062833631364 -2.7544728455983548e-06 -0.0 -0.0 0.0" REF_cohesion_energy=-8.248338039453756 pbc="T T T" -H 0.00000000 0.00000000 3.05039755 0.00000000 -0.00000000 0.00048157 -H 1.32953890 1.32953890 1.05140446 -0.00000000 0.00000000 -0.00048157 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="-1.696386202 1.696386202 -1.384988138 1.696386202 -1.696386202 -1.384988138 -3.416120856 -3.416120856 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6602.694152804085 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -3.764446222317752e-05 0.0 -0.0 -0.0002166851971870706" REF_cohesion_energy=-10.697563662085486 pbc="T T T" -Pt -5.11250650 -1.71973632 -1.38498869 0.00000000 0.00000000 0.00000000 -Au -1.70805987 -1.70806209 -1.38498869 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.365751337 2.365751337 -1.585801953 2.365751337 -2.365751337 -1.585801953 -3.767660145 -3.767660145 1.585801953" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4118.911471891874 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 7.069813637035779e-05 -0.0 -0.0 -2.4790255610385195e-05" REF_cohesion_energy=-13.916159625953696 pbc="T T T" -P -1.16135970 -1.16135970 -1.58580227 -0.00148661 -0.00148661 0.00000000 -P -0.09452473 -0.09452473 -0.00000031 0.00148661 0.00148661 -0.00000000 -Au -2.51177229 -2.51177229 -0.00000031 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.661717975 1.661717975 -1.35459375 1.661717975 -1.661717975 -1.35459375 -7.543322469 -7.543322469 1.35459375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5389.352405268472 REF_stress="0.00022770308856946402 0.00022770308856946402 -0.00016435021312070184 0.0 -0.0 -0.0002506570289494503" REF_cohesion_energy=-3.4183964933718016 pbc="T T T" -Au -5.02888220 -5.02888220 0.00000000 0.00000000 0.00000000 0.00000000 -Ne -2.37116782 -2.37116782 -1.35459375 0.00100890 0.00100890 -0.00000000 -Ne -0.14327410 -0.14327410 0.00000000 -0.00100890 -0.00100890 0.00000000 -3 -Lattice="1.873469354 -1.873469354 1.873469354 3.306659741 3.306659741 -0.0 -3.306659741 0.0 3.306659741" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.174277449176 REF_stress="0.0002148488819566717 0.0002148488819566717 0.0002148488819566717 0.00022586677333906514 -0.00022586677333906514 0.00022586677333906514" REF_cohesion_energy=-12.506784109973523 pbc="T T T" -Er 1.72671048 1.57995063 1.72671048 0.00000000 0.00000000 0.00000000 -Au 1.56122541 -1.56122405 1.56122541 0.00000103 -0.00000103 0.00000103 -Au 0.45900515 -0.45900379 3.76566489 -0.00000103 0.00000103 -0.00000103 -2 -Lattice="3.263524288 -0.0 0.0 -0.0 3.263524288 -0.0 0.0 -0.0 3.263524288" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5666.3720635026975 REF_stress="-9.181576151994517e-06 -9.181576151994517e-06 -9.181576151994517e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.846346329497464 pbc="T T T" -Ta 1.63176214 1.63176214 1.63176214 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.793901794 -2.793901794 2.793901794 3.255048282 3.255048282 -0.0 -3.255048282 -0.0 3.255048282" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.78917996621 REF_stress="-0.00011936048997592872 -0.00011936048997592872 -0.00011936048997592872 -4.5907880759972583e-05 4.5907880759972583e-05 -4.5907880759972583e-05" REF_cohesion_energy=-9.030052540990255 pbc="T T T" -Rb 2.01631717 1.23873159 2.01631717 0.00000000 0.00000000 0.00000000 -Au 2.32825204 -2.32825156 2.32825204 -0.00000051 0.00000051 -0.00000051 -Au 1.24323582 -1.24323534 4.49828410 0.00000051 -0.00000051 0.00000051 -3 -Lattice="1.687324442 -1.687324442 1.687324442 3.42486747 3.42486747 -0.0 -3.42486747 -0.0 3.42486747" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6435.860267559657 REF_stress="0.00020474914818947773 0.00020474914818947773 0.00020474914818947773 0.00021852151241746952 -0.00021852151241746952 0.00021852151241746952" REF_cohesion_energy=-19.546078850356025 pbc="T T T" -Zr 0.04816817 -0.04816817 3.47303624 0.00318585 -0.00318585 0.00318585 -Zr 1.63915587 1.78571160 1.63915648 -0.00318585 0.00318585 -0.00318585 -Au -0.00000020 0.00000020 0.00000040 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.36808821 -0.0 0.0 0.0 3.36808821 -0.0 -1.684044105 -1.684044105 4.286349417" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.159269490123 REF_stress="0.0002075036210350761 0.0002075036210350761 -0.0001597594250447046 0.0 -0.0 -0.0" REF_cohesion_energy=-12.456683813223208 pbc="T T T" -Pd 1.68404411 1.68404411 1.42878336 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.01020593 -0.00000000 0.00000000 0.00219726 -Au 0.00000000 0.00000000 2.84736079 0.00000000 -0.00000000 -0.00219726 -3 -Lattice="3.948975418 -0.0 0.0 -0.0 3.948975418 0.0 -1.974487709 -1.974487709 2.616866634" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4226.5106754959725 REF_stress="1.744499468878958e-05 1.744499468878958e-05 -6.427103306396161e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-18.45244427641228 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.00000000 0.00000000 1.98383326 -0.00000000 -0.00000000 0.00236953 -C 1.97448771 1.97448771 0.63303338 0.00000000 0.00000000 -0.00236953 -3 -Lattice="1.545619913 -1.545619913 1.545619913 3.225846748 3.225846748 -0.0 -3.225846748 0.0 3.225846748" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.27761030997 REF_stress="5.32531416815682e-05 5.32531416815682e-05 5.32531416815682e-05 0.00023045756141506238 -0.00023045756141506238 0.00023045756141506238" REF_cohesion_energy=-16.058857365069343 pbc="T T T" -Ir 1.59048934 1.63535768 1.59048906 0.00000000 0.00000000 0.00000000 -Au 1.50004304 -1.50004277 1.50004277 -0.00362886 0.00362886 -0.00362886 -Au 0.00070880 -0.00070853 3.22655528 0.00362886 -0.00362886 0.00362886 -3 -Lattice="3.981671511 0.0 0.0 0.0 3.981671511 -0.0 -1.990835755 -1.990835755 7.735901645" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.99120628928 REF_stress="0.00017812257734869363 0.00017812257734869363 -0.0002717746540990377 -0.0 0.0 0.0" REF_cohesion_energy=-6.338108626579924 pbc="T T T" -K 0.00000000 0.00000000 5.89008151 0.00000000 -0.00000000 -0.00360829 -K 1.99083576 1.99083576 1.84582013 -0.00000000 0.00000000 0.00360829 -Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.885210939 -1.885210939 1.885210939 3.299490298 3.299490298 -0.0 -3.299490298 0.0 3.299490298" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-20238.180228019442 REF_stress="0.0003305367414718026 0.0003305367414718026 0.0003305367414718026 -1.652683707359013e-05 1.652683707359013e-05 -1.652683707359013e-05" REF_cohesion_energy=-12.37613204524314 pbc="T T T" -Tm 1.72823442 1.57125724 1.72823442 -0.00000000 -0.00000000 -0.00000000 -Au 1.57101111 -1.57100975 1.57101111 -0.00000283 0.00000283 -0.00000283 -Au 0.47117837 -0.47117700 3.77066866 0.00000283 -0.00000283 0.00000283 -3 -Lattice="1.510902513 -1.510902513 1.510902513 2.895796541 2.895796541 0.0 -2.895796541 0.0 2.895796541" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.42595736162 REF_stress="4.958051122077039e-05 4.958051122077039e-05 4.958051122077039e-05 1.3772364227991774e-05 -1.3772364227991774e-05 1.3772364227991774e-05" REF_cohesion_energy=-15.676675863918717 pbc="T T T" -Ni -0.20981411 0.20981411 2.68598322 -0.00000000 0.00000000 -0.00000000 -Ni 1.72071697 1.17507958 1.72071775 0.00000000 -0.00000000 0.00000000 -Au 0.00000017 -0.00000017 0.00000096 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.323178177 -0.0 -0.0 -0.0 3.323178177 0.0 0.0 0.0 3.323178177" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4561.396535147674 REF_stress="0.0001009973376719397 0.0001009973376719397 0.0001009973376719397 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.3711454340736964 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ne 1.66158909 1.66158909 1.66158909 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.214613394 -0.0 -0.0 -0.0 3.214613394 -0.0 0.0 -0.0 3.214613394" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5359.77983057619 REF_stress="6.151656021836326e-05 6.151656021836326e-05 6.151656021836326e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.649930482490163 pbc="T T T" -Ti 1.60730670 1.60730670 1.60730670 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.856098265 1.856098265 -2.626894332 1.856097691 -1.856097691 -2.626895144 -3.534674519 -3.534675094 2.626894738" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8430.882524867764 REF_stress="3.764446222317752e-05 3.764446222317752e-05 -1.3772364227991774e-05 -0.0 0.0 0.000237802822336658" REF_cohesion_energy=-11.256704787503622 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au -2.21620221 -2.21620221 0.00000000 0.00400835 0.00400835 0.00000000 -Au -1.31847288 -1.31847231 -2.62689474 -0.00400835 -0.00400835 -0.00000000 -3 -Lattice="1.651759233 -1.651759233 1.651759233 3.287981134 3.287981134 0.0 -3.287981134 0.0 3.287981134" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.104368441773 REF_stress="-0.0001597594250447046 -0.0001597594250447046 -0.0001597594250447046 -6.610734829436053e-05 6.610734829436053e-05 -6.610734829436053e-05" REF_cohesion_energy=-9.349546153072879 pbc="T T T" -Cd 1.64658050 1.64140092 1.64658050 0.00000000 0.00000000 0.00000000 -Au 1.56118393 -1.56118364 1.56118393 0.01937403 -0.01937403 0.01937403 -Au 0.09575518 -0.09575489 3.38373632 -0.01937403 0.01937403 -0.01937403 -3 -Lattice="-4.089682023 4.089682023 -1.975509553 4.089682023 -4.089682023 -1.975509553 -4.909608813 -4.909608813 1.975509553" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13885.643267553633 REF_stress="0.0031456079896733215 0.0031456079896733215 -1.2854206612792324e-05 -0.0 -0.0 0.0028472067647335" REF_cohesion_energy=-7.282023672732976 pbc="T T T" -Au -3.27307423 -3.27307423 0.00000000 -0.00000000 -0.00000000 -0.00000000 -I -1.94492174 -1.94492174 -1.97550955 -0.02476538 -0.02476538 0.00000000 -I -4.60122672 -4.60122672 -1.97550955 0.02476538 0.02476538 -0.00000000 -3 -Lattice="3.814706062 -3.814706062 3.814706062 2.943011958 2.943011958 -0.0 -2.943011958 0.0 2.943011958" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.025599919654 REF_stress="-0.00011844233236072926 -0.00011844233236072926 -0.00011844233236072926 -0.000313091746783013 0.000313091746783013 -0.000313091746783013" REF_cohesion_energy=-9.504655738754082 pbc="T T T" -Ca 1.88626525 -1.88626525 4.82927971 0.00644087 -0.00644087 0.00644087 -Ca 1.92843915 1.01457281 1.92844164 -0.00644087 0.00644087 -0.00644087 -Au -0.00000083 0.00000083 0.00000167 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-1.75698475 1.75698475 -2.484795295 1.756984206 -1.756984206 -2.484796064 -2.484795236 -2.484795236 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16499.672799507203 REF_stress="0.00019924020249828103 0.00019924020249828103 0.00020658546341987663 -0.0 0.0 9.181576151994517e-06" REF_cohesion_energy=-7.985474185104977 pbc="T T T" -Tm 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -1.24239789 -1.24239735 -2.48479568 -0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.766067455 1.766067455 -2.497561287 1.766066908 -1.766066908 -2.49756206 -2.497510086 -2.497510086 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14202.641347959981 REF_stress="5.6007614527166554e-05 5.6007614527166554e-05 5.6007614527166554e-05 0.0 -0.0 -6.427103306396162e-06" REF_cohesion_energy=-8.361850651881468 pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -1.24875532 -1.24875477 -2.49756167 0.00000000 -0.00000000 0.00000000 -2 -Lattice="4.018932342 -0.0 0.0 -0.0 4.018932342 -0.0 0.0 -0.0 4.018932342" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4403.695821095751 REF_stress="-0.0001772044197334942 -0.0001772044197334942 -0.0001772044197334942 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.053464322631044 pbc="T T T" -Rb 2.00946617 2.00946617 2.00946617 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.645382148 1.645382148 -1.379699579 1.645382148 -1.645382148 -1.379699579 -3.383266496 -3.383266496 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6301.795897325512 REF_stress="0.0002433117680278547 0.0002433117680278547 2.7544728455983548e-06 0.0 -0.0 0.00025249334417984924" REF_cohesion_energy=-12.36999882611235 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.69163325 -1.69163325 -1.37969958 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.717342665 -0.0 -0.0 0.0 3.717342665 0.0 -0.0 0.0 3.717342665" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9884.41597568549 REF_stress="6.518919067916107e-05 6.518919067916107e-05 6.518919067916107e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.434463050489285 pbc="T T T" -La 1.85867133 1.85867133 1.85867133 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.627253684 1.627253684 -2.301283447 1.62725318 -1.62725318 -2.301284159 -2.301283285 -2.301283285 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4184.407983853033 REF_stress="0.0001028336529023386 0.0001028336529023386 0.0001028336529023386 0.0 -0.0 0.0" REF_cohesion_energy=-6.842785086652839 pbc="T T T" -Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.15064189 -1.15064139 -2.30128380 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.513716371 -1.513716371 1.513716371 3.26476999 3.26476999 -0.0 -3.26476999 -0.0 3.26476999" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10175.400808097671 REF_stress="0.00020842177865027553 0.00020842177865027553 0.00020842177865027553 -1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-17.245037073469575 pbc="T T T" -Os 1.59282870 1.67194051 1.59282870 -0.00000000 -0.00000000 -0.00000000 -Au 1.26143024 -1.26143102 1.26143024 0.00000000 -0.00000000 0.00000000 -Au 0.17317354 -0.17317433 3.43794354 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.578971625 1.578971625 -1.719440523 1.578971249 -1.578971249 -1.719441214 -4.970934175 -4.970934551 1.719440868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.535385241097 REF_stress="-0.00015884126742950514 -0.00015884126742950514 -8.447050059834955e-05 -0.0 0.0 4.1317092683975326e-05" REF_cohesion_energy=-10.870700453367135 pbc="T T T" -Au -3.27164426 -3.27164426 -0.00000000 0.00076850 0.00076850 -0.00000000 -Au -1.69929029 -1.69928992 -1.71944087 -0.00076850 -0.00076850 0.00000000 -Se 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.236812275 0.0 -0.0 0.0 3.236812275 0.0 -0.0 0.0 3.236812275" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7479.931717507248 REF_stress="8.263418536795066e-06 8.263418536795066e-06 8.263418536795066e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.317842676748114 pbc="T T T" -Ga 1.61840614 1.61840614 1.61840614 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.187702097 0.0 0.0 0.0 3.187702097 0.0 -1.593851048 -1.593851048 4.532077568" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.568128782441 REF_stress="-0.00010375181051753804 -0.00010375181051753804 -0.000180877050194292 0.0 0.0 0.0" REF_cohesion_energy=-10.742092338130533 pbc="T T T" -Li 1.59385105 1.59385105 1.51069231 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.10853488 -0.00000000 -0.00000000 0.00103615 -Au 0.00000000 0.00000000 2.91284973 0.00000000 0.00000000 -0.00103615 -3 -Lattice="2.741833428 0.0 0.0 0.0 2.741833428 0.0 -1.370916714 -1.370916714 6.312537851" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9669.095783248516 REF_stress="-7.069813637035779e-05 -7.069813637035779e-05 0.0001083425985935353 -0.0 -0.0 0.0" REF_cohesion_energy=-17.972540976616074 pbc="T T T" -Tc 1.37091671 1.37091671 2.10417892 0.00000000 0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.07623817 -0.00000000 -0.00000000 0.00702117 -Au 0.00000000 0.00000000 4.13211968 0.00000000 0.00000000 -0.00702117 -2 -Lattice="-1.505711776 1.505711776 -2.129398617 1.505712242 -1.505712242 -2.129397958 -2.918636894 -2.918636894 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7958.072843998992 REF_stress="0.00018179520780949143 0.00018179520780949143 0.00014782337604711171 -0.0 0.0 3.397183176237971e-05" REF_cohesion_energy=-4.382694080492001 pbc="T T T" -Hg -1.45931887 -1.45931933 -2.12939769 -0.00000000 0.00000000 0.00000000 -Au -0.00000065 -0.00000065 0.00000060 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.867035426 1.867035426 -1.593514354 1.867035426 -1.867035426 -1.593514354 -3.617005016 -3.617005016 1.593514354" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8033.334597122737 REF_stress="0.0001634320555055024 0.0001634320555055024 0.00023596650710625908 0.0 0.0 4.866235360557094e-05" REF_cohesion_energy=-12.141660082066664 pbc="T T T" -Au -2.52994118 -2.52994118 0.00000000 0.00351316 0.00351316 -0.00000000 -Au -1.08706384 -1.08706384 -1.59351435 -0.00351316 -0.00351316 0.00000000 -O 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.439435995 -0.0 -0.0 -0.0 3.439435995 -0.0 -1.719717997 -1.719717997 4.436094375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12718.712488025703 REF_stress="-0.0002928922792486251 -0.0002928922792486251 -0.0001726136316574969 0.0 0.0 0.0" REF_cohesion_energy=-24.423256023404974 pbc="T T T" -Nb 0.00000000 0.00000000 2.95150417 -0.00000000 -0.00000000 -0.00056564 -Nb 1.71971800 1.71971800 1.48459021 0.00000000 0.00000000 0.00056564 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.764881036 1.764881036 -2.495917943 1.76488049 -1.76488049 -2.495918716 -2.495918199 -2.495918199 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5706.773617523766 REF_stress="0.00012211496282152709 0.00012211496282152709 0.00012211496282152709 0.0 -0.0 0.0" REF_cohesion_energy=-6.225538326165406 pbc="T T T" -Tl -1.24795902 -1.24795847 -2.49591762 0.00000000 0.00000000 0.00000000 -Au 0.00000035 0.00000035 0.00000071 0.00000000 -0.00000000 0.00000000 -3 -Lattice="1.577327604 -1.577327604 1.577327604 3.30546322 3.30546322 -0.0 -3.30546322 0.0 3.30546322" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4389.720805104477 REF_stress="9.089760390474572e-05 9.089760390474572e-05 9.089760390474572e-05 -0.00030115569778542016 0.00030115569778542016 -0.00030115569778542016" REF_cohesion_energy=-10.760597953976685 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S -1.10182110 1.10182110 2.20364211 0.00000026 -0.00000026 0.00000026 -S 1.10182110 2.20364211 1.10182110 -0.00000026 0.00000026 -0.00000026 -3 -Lattice="-1.730519695 1.730519695 -1.416916566 1.730519695 -1.730519695 -1.416916566 -7.294341564 -7.294341564 1.416916566" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.458325765236 REF_stress="-2.8462886071183002e-05 -2.8462886071183002e-05 0.00030758280109181635 -0.0 0.0 9.824286482634133e-05" REF_cohesion_energy=-6.499195267145296 pbc="T T T" -Ar 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au -4.56560378 -4.56560378 0.00000000 0.00137168 0.00137168 -0.00000000 -Au -2.72873778 -2.72873778 -1.41691657 -0.00137168 -0.00137168 0.00000000 -3 -Lattice="-1.975719776 1.975719776 -1.614856941 1.975719776 -1.975719776 -1.614856941 -7.763866491 -7.763866491 1.614856941" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.742734900776 REF_stress="0.00014965969127751064 0.00014965969127751064 0.0002993193825550213 0.0 0.0 -0.00010742444097833584" REF_cohesion_energy=-1.792910315735753 pbc="T T T" -Au -5.17591230 -5.17591230 0.00000000 0.00000000 0.00000000 -0.00000000 -Kr -2.71671864 -2.71671864 -1.61485694 0.00194735 0.00194735 -0.00000000 -Kr -7.63510597 -7.63510597 -1.61485694 -0.00194735 -0.00194735 0.00000000 -3 -Lattice="-1.701273514 1.701273514 -2.406103596 1.701272988 -1.701272988 -2.406104341 -3.603342641 -3.603343168 2.406103968" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717509806676 REF_stress="-0.0002910559640182262 -0.0002910559640182262 -0.00024055729518225634 0.0 -0.0 -7.161629398555724e-05" REF_cohesion_energy=-15.772543453975231 pbc="T T T" -Nd -1.00229117 -1.00229065 -2.40610329 0.00292026 0.00292026 -0.00000000 -Nd -3.80216798 -3.80216746 -2.40610329 -0.00292026 -0.00292026 -0.00000000 -Au -2.40222932 -2.40222932 0.00000068 0.00000000 0.00000000 -0.00000000 -2 -Lattice="-1.81891686 1.81891686 -1.401631484 1.81891686 -1.81891686 -1.401631484 -3.522601624 -3.522601624 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3984.718422288793 REF_stress="-0.000170777316427098 -0.000170777316427098 -0.00023963913756705688 0.0 -0.0 -2.66265708407841e-05" REF_cohesion_energy=-8.406501376933193 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.76130081 -1.76130081 -1.40163148 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.83760224 -0.0 0.0 0.0 2.83760224 0.0 -1.41880112 -1.41880112 6.043032859" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.724549158216 REF_stress="-0.0001652683707359013 -0.0001652683707359013 6.977997875515833e-05 0.0 0.0 -0.0" REF_cohesion_energy=-14.61118936411549 pbc="T T T" -Pt 1.41880112 1.41880112 2.01434457 -0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.02925635 -0.00000000 -0.00000000 0.00124107 -Au 0.00000000 0.00000000 3.99943278 0.00000000 0.00000000 -0.00124107 -3 -Lattice="1.524287957 -1.524287957 1.524287957 2.854313659 2.854313659 0.0 -2.854313659 0.0 2.854313659" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.023845935151 REF_stress="-3.764446222317752e-05 -3.764446222317752e-05 -3.764446222317752e-05 5.6925772142366004e-05 -5.6925772142366004e-05 5.6925772142366004e-05" REF_cohesion_energy=-17.829848501251035 pbc="T T T" -Co -0.18929402 0.18929402 2.66502071 0.00000000 -0.00000000 0.00000000 -Co 1.71358179 1.14073187 1.71358287 -0.00000000 0.00000000 -0.00000000 -Au -0.00000009 0.00000009 0.00000098 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.579974475 -1.579974475 1.579974475 3.256384282 3.256384282 0.0 -3.256384282 0.0 3.256384282" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9405.095116245198 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -1.8363152303989035e-06 1.5608679458390678e-05 -1.5608679458390678e-05 1.5608679458390678e-05" REF_cohesion_energy=-18.452628419898247 pbc="T T T" -Ta 1.61212013 1.64426497 1.61212013 0.00000000 0.00000000 0.00000000 -Au 1.31664595 -1.31664513 1.31664595 -0.00000000 0.00000000 -0.00000000 -Au 0.23118451 -0.23118369 3.48756879 0.00000000 -0.00000000 0.00000000 -2 -Lattice="3.172471354 0.0 -0.0 0.0 3.172471354 -0.0 0.0 -0.0 3.172471354" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6602.538776890668 REF_stress="0.0002111762514958739 0.0002111762514958739 0.0002111762514958739 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.542187748667857 pbc="T T T" -Pt 1.58623568 1.58623568 1.58623568 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.680372563 -0.0 -0.0 -0.0 3.680372563 -0.0 -1.840186282 -1.840186282 4.460858182" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.346631611525 REF_stress="9.181576151994517e-07 9.181576151994517e-07 -0.00026259307794704317 0.0 0.0 0.0" REF_cohesion_energy=-15.286526236925056 pbc="T T T" -Y 1.84018628 1.84018628 1.48695260 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.00311413 0.00000000 0.00000000 0.00512472 -Au 0.00000000 0.00000000 2.97079108 -0.00000000 -0.00000000 -0.00512472 -3 -Lattice="-1.932479635 1.932479635 -1.571275572 1.932479635 -1.932479635 -1.571275572 -4.49411682 -4.49411682 1.571275572" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.385230062733 REF_stress="-0.0003250277957806059 -0.0003250277957806059 0.00025616597464064704 -0.0 -0.0 0.0002433117680278547" REF_cohesion_energy=-9.331751087112934 pbc="T T T" -Au -3.00976131 -3.00976131 0.00000000 -0.00412971 -0.00412971 0.00000000 -Au -1.48435551 -1.48435551 -1.57127557 0.00412971 0.00412971 -0.00000000 -Cl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.220474792 -3.220474792 3.220474792 2.534014998 2.534014998 0.0 -2.534014998 -0.0 2.534014998" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.555139612892 REF_stress="0.0002607567627166443 0.0002607567627166443 0.0002607567627166443 -5.7843929757565454e-05 5.7843929757565454e-05 -5.7843929757565454e-05" REF_cohesion_energy=-8.927206836402547 pbc="T T T" -Au 3.18012192 -3.18012192 3.18012192 -0.00383583 0.00383583 -0.00383583 -Au 1.34266552 -1.34266552 3.87668052 0.00383583 -0.00383583 0.00383583 -Br 1.91816382 0.61585118 1.91816382 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.37105292 1.37105292 -1.939493376 1.371052496 -1.371052496 -1.939493976 -4.136431103 -4.136431527 1.939493676" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9639.484420905444 REF_stress="0.00010926075620873476 0.00010926075620873476 -0.0001689410011966991 0.0 -0.0 0.0002341301918758602" REF_cohesion_energy=-17.797033692544574 pbc="T T T" -Rh -1.30370607 -1.30370565 -1.93949313 -0.00238264 -0.00238264 -0.00000000 -Rh -0.07510640 -0.07510640 0.00000055 0.00238264 0.00238264 -0.00000000 -Au -2.75762179 -2.75762179 0.00000055 0.00000000 -0.00000000 0.00000000 -2 -Lattice="3.003422381 -0.0 -0.0 0.0 3.003422381 0.0 -0.0 0.0 3.003422381" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8184.777346503021 REF_stress="0.00027269281171423716 0.00027269281171423716 0.00027269281171423716 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.465914087121746 pbc="T T T" -Fe 1.50171119 1.50171119 1.50171119 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.901769294 1.901769294 -2.689546992 1.901768705 -1.901768705 -2.689547825 -4.29005742 -4.290058009 2.689547409" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.019399724673 REF_stress="-0.0001726136316574969 -0.0001726136316574969 -0.00024790255610385197 -0.0 0.0 8.906128867434682e-05" REF_cohesion_energy=-8.948329683193151 pbc="T T T" -Cs 1.90176871 -1.90176871 -2.68954706 -0.00000000 -0.00000000 0.00000000 -Au -2.24758714 -2.24758714 0.00000076 -0.00163779 -0.00163779 0.00000000 -Au -2.04247087 -2.04247028 -2.68954665 0.00163779 0.00163779 0.00000000 -3 -Lattice="2.724719836 -2.724719836 2.724719836 2.798938011 2.798938011 0.0 -2.798938011 0.0 2.798938011" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.450049128653 REF_stress="8.722497344394792e-05 8.722497344394792e-05 8.722497344394792e-05 -5.7843929757565454e-05 5.7843929757565454e-05 -5.7843929757565454e-05" REF_cohesion_energy=-12.062024702452618 pbc="T T T" -Sn 1.84121897 0.95771715 1.84121897 0.00000000 0.00000000 0.00000000 -Au 2.71107351 -2.71107540 2.71107351 0.00876540 -0.00876540 0.00876540 -Au 0.89714625 -0.89714814 3.69608426 -0.00876540 0.00876540 -0.00876540 -3 -Lattice="3.302878496 0.0 -0.0 0.0 3.302878496 -0.0 -1.651439248 -1.651439248 5.725387385" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.522844285632 REF_stress="-1.0099733767193969e-05 -1.0099733767193969e-05 1.8363152303989035e-06 0.0 0.0 0.0" REF_cohesion_energy=-15.017138814932878 pbc="T T T" -Sc 0.00000000 0.00000000 4.02299195 0.00000000 0.00000000 0.00037410 -Sc 1.65143925 1.65143925 1.70239544 -0.00000000 -0.00000000 -0.00037410 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.743239954 -0.0 0.0 0.0 2.743239954 0.0 -1.371619977 -1.371619977 5.821269634" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8867.282573021272 REF_stress="0.0002681020236382399 0.0002681020236382399 4.0398935068775876e-05 0.0 0.0 0.0" REF_cohesion_energy=-22.547546674572004 pbc="T T T" -Ru 0.00000000 0.00000000 3.72711026 -0.00000000 -0.00000000 0.00577753 -Ru 1.37161998 1.37161998 2.09415937 0.00000000 0.00000000 -0.00577753 -Au 1.37161998 1.37161998 5.82126963 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.363280614 2.363280614 -1.587665542 2.363280614 -2.363280614 -1.587665542 -3.424343624 -3.424343624 1.587665542" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7718.362343835908 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 -0.00011568785951513091 -0.0 -0.0 -4.1317092683975326e-05" REF_cohesion_energy=-13.158072247978453 pbc="T T T" -Au -2.46575089 -2.46575089 0.00000000 0.00235436 0.00235436 0.00000000 -Au -0.95859274 -0.95859274 -1.58766554 -0.00235436 -0.00235436 -0.00000000 -C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.988363461 0.0 -0.0 0.0 2.988363461 -0.0 -1.49418173 -1.49418173 5.559423481" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6981.266397523887 REF_stress="-1.8363152303989035e-05 -1.8363152303989035e-05 -5.32531416815682e-05 0.0 0.0 0.0" REF_cohesion_energy=-19.123367988586324 pbc="T T T" -Ti 0.00000000 0.00000000 3.69031838 -0.00000000 -0.00000000 -0.00022729 -Ti 1.49418173 1.49418173 1.86910510 0.00000000 0.00000000 0.00022729 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.702719899 0.0 -0.0 0.0 3.702719899 0.0 -1.85135995 -1.85135995 4.224728865" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.628572813926 REF_stress="-0.00011844233236072926 -0.00011844233236072926 -0.00021943967003266895 -0.0 -0.0 0.0" REF_cohesion_energy=-12.240548387726449 pbc="T T T" -Sn 1.85135995 1.85135995 1.40824333 0.00000000 -0.00000000 0.00000000 -Au 1.85135995 1.85135995 4.21260726 0.00000000 -0.00000000 0.00013215 -Au 0.00000000 0.00000000 2.82860827 -0.00000000 0.00000000 -0.00013215 -2 -Lattice="3.127440758 -0.0 0.0 0.0 3.127440758 -0.0 -0.0 -0.0 3.127440758" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6437.909890898311 REF_stress="-6.977997875515833e-05 -6.977997875515833e-05 -6.977997875515833e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.870890526210133 pbc="T T T" -Os 1.56372038 1.56372038 1.56372038 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.853611283 0.0 -0.0 0.0 2.853611283 -0.0 0.0 -0.0 2.853611283" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4008.216377035589 REF_stress="-4.774419599037149e-05 -4.774419599037149e-05 -4.774419599037149e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.53735219030932 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 1.42680564 1.42680564 1.42680564 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.139237425 0.0 0.0 0.0 3.139237425 -0.0 0.0 -0.0 3.139237425" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6208.520504686847 REF_stress="-0.0004425519705261357 -0.0004425519705261357 -0.0004425519705261357 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.418522394046704 pbc="T T T" -Ir 1.56961871 1.56961871 1.56961871 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.803740071 1.803740071 -1.494205193 1.803740071 -1.803740071 -1.494205193 -6.867584343 -6.867584343 1.494205193" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7980.022055894176 REF_stress="-6.610734829436053e-05 -6.610734829436053e-05 4.6826038375172033e-05 0.0 0.0 -0.0002993193825550213" REF_cohesion_energy=-5.871987623506357 pbc="T T T" -Au -4.27613598 -4.27613598 0.00000000 -0.00475397 -0.00475397 0.00000000 -Au -2.59144836 -2.59144836 -1.49420519 0.00475397 0.00475397 -0.00000000 -Kr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.51137826 1.51137826 -2.137458024 1.511377792 -1.511377792 -2.137458686 -2.137576751 -2.137576751 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6608.675740021387 REF_stress="-0.00018914046873108706 -0.00018914046873108706 -0.00013955995751031665 0.0 -0.0 -5.049866883596985e-05" REF_cohesion_energy=-11.985289633787943 pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.06878861 -1.06878814 -2.13745836 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.674941835 -1.674941835 1.674941835 3.542145776 3.542145776 -0.0 -3.542145776 -0.0 3.542145776" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.987876763867 REF_stress="-0.00033329121431740095 -0.00033329121431740095 -0.00033329121431740095 -4.498972314477313e-05 4.498972314477313e-05 -4.498972314477313e-05" REF_cohesion_energy=-7.0003366709670445 pbc="T T T" -Na -0.10395203 0.10395203 3.43819343 -0.01825175 0.01825175 -0.01825175 -Na 1.77889408 1.76325170 1.77889377 0.01825175 -0.01825175 0.01825175 -Au 0.00000010 -0.00000010 -0.00000021 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.702439574 1.702439574 -2.410523903 1.702439046 -1.702439046 -2.410524648 -4.612592199 -4.612592727 2.410524276" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488039829885 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -0.00028830149117262783 0.0 -0.0 -6.059840260316382e-05" REF_cohesion_energy=-11.858647193785146 pbc="T T T" -Pb -3.28829733 -3.28829733 0.00000000 0.00279813 0.00279813 -0.00000000 -Pb -1.32429540 -1.32429487 -2.41052428 -0.00279813 -0.00279813 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.384839433 1.384839433 -1.963813715 1.384839433 -1.384839433 -1.963813715 -5.119469416 -5.119469416 1.963813715" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.487880330528 REF_stress="3.672630460797807e-05 3.672630460797807e-05 0.00025616597464064704 0.0 -0.0 -4.6826038375172033e-05" REF_cohesion_energy=-12.980809158908414 pbc="T T T" -As -1.82593876 -1.82593876 -1.96381455 -0.00074896 -0.00074896 -0.00000000 -As -5.00002008 -5.00002008 -1.96381455 0.00074896 0.00074896 -0.00000000 -Au -3.41297942 -3.41297942 -0.00000083 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.370683643 1.370683643 -1.938915686 1.370683219 -1.370683219 -1.938916286 -4.464005813 -4.464006237 1.938915986" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9669.095779438921 REF_stress="3.029920130158191e-05 3.029920130158191e-05 -8.722497344394792e-05 -0.0 0.0 0.0001349691694343194" REF_cohesion_energy=-17.972537167021073 pbc="T T T" -Tc 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -3.02978073 -3.02978073 0.00000000 -0.00672395 -0.00672395 -0.00000000 -Au -1.43422551 -1.43422508 -1.93891599 0.00672395 0.00672395 0.00000000 -3 -Lattice="-1.675161391 1.675161391 -1.367353151 1.675161391 -1.675161391 -1.367353151 -7.340758787 -7.340758787 1.367353151" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8301.265677908223 REF_stress="0.00014047811512551611 0.00014047811512551611 3.672630460797807e-05 -0.0 0.0 -0.00011293338666953257" REF_cohesion_energy=-7.123517542522677 pbc="T T T" -Au -4.61820579 -4.61820579 0.00000000 0.00090940 0.00090940 -0.00000000 -Au -2.72255300 -2.72255300 -1.36735315 -0.00090940 -0.00090940 0.00000000 -Ne 1.67516139 -1.67516139 -1.36735315 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.911967751 1.911967751 -2.703958268 1.91196716 -1.91196716 -2.703959104 -3.250442441 -3.250443033 2.703958686" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.815480673537 REF_stress="-4.4071565529573677e-05 -4.4071565529573677e-05 5.876208737276491e-05 -0.0 0.0 -0.00010007918005674023" REF_cohesion_energy=-11.373256709433917 pbc="T T T" -Dy -1.19145455 -1.19145396 -2.70395792 0.01250765 0.01250765 -0.00000000 -Dy -3.14246916 -3.14246857 -2.70395792 -0.01250765 -0.01250765 -0.00000000 -Au -2.16696156 -2.16696156 0.00000076 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.860730459 -1.860730459 1.860730459 3.316740296 3.316740296 -0.0 -3.316740296 0.0 3.316740296" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.22416071317 REF_stress="0.0001083425985935353 0.0001083425985935353 0.0001083425985935353 9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-12.827892752968182 pbc="T T T" -Dy 1.72582403 1.59091695 1.72582403 0.00000000 0.00000000 0.00000000 -Au 1.55060973 -1.55060904 1.55060973 0.00000103 -0.00000103 0.00000103 -Au 0.44502849 -0.44502781 3.76176879 -0.00000103 0.00000103 -0.00000103 -3 -Lattice="2.780227398 0.0 0.0 0.0 2.780227398 0.0 -1.390113699 -1.390113699 5.82871405" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9140.427535230818 REF_stress="0.00027085649648383824 0.00027085649648383824 0.00028462886071183003 0.0 0.0 -0.0" REF_cohesion_energy=-26.46630513871787 pbc="T T T" -Os 0.00000000 0.00000000 3.73185924 -0.00000000 -0.00000000 0.00356226 -Os 1.39011370 1.39011370 2.09685481 0.00000000 0.00000000 -0.00356226 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-1.309635572 1.309635572 -1.85190762 1.309635167 -1.309635167 -1.851908193 -3.829636713 -3.829637118 1.851907906" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12633.004193886003 REF_stress="9.181576151994517e-07 9.181576151994517e-07 0.00011293338666953257 -0.0 0.0 -0.00010191549528713913" REF_cohesion_energy=-20.498099706304856 pbc="T T T" -Fe -1.12205539 -1.12205498 -1.85190738 -0.00221809 -0.00221809 0.00000000 -Fe -0.15449289 -0.15449289 0.00000052 0.00221809 0.00221809 0.00000000 -Au -2.55309249 -2.55309249 0.00000052 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.586193399 2.586193399 -1.902275723 2.586193399 -2.586193399 -1.902275723 -4.292916779 -4.292916779 1.902275723" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4840.600027483541 REF_stress="9.181576151994517e-06 9.181576151994517e-06 0.0002607567627166443 -0.0 -0.0 -0.00026351123556224264" REF_cohesion_energy=-7.694473886861488 pbc="T T T" -Au -2.86194481 -2.86194481 0.00000000 0.00000000 0.00000000 0.00000000 -Br -1.65947876 -1.65947876 -1.90227572 -0.01407628 -0.01407628 0.00000000 -Br -4.06441087 -4.06441087 -1.90227572 0.01407628 0.01407628 -0.00000000 -2 -Lattice="3.175201941 0.0 0.0 0.0 3.175201941 0.0 0.0 0.0 3.175201941" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4262.634574394674 REF_stress="-3.580814699277862e-05 -3.580814699277862e-05 -3.580814699277862e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.482888234214442 pbc="T T T" -Al 1.58760097 1.58760097 1.58760097 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.598497756 -1.598497756 1.598497756 3.406410186 3.406410186 -0.0 -3.406410186 -0.0 3.406410186" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.37341475639 REF_stress="-0.0001349691694343194 -0.0001349691694343194 -0.0001349691694343194 0.00022678493095426458 -0.00022678493095426458 0.00022678493095426458" REF_cohesion_energy=-9.704488731789752 pbc="T T T" -Na 1.66830338 1.73810818 1.66830338 -0.00000000 -0.00000000 -0.00000000 -Au 1.33208220 -1.33208082 1.33208220 -0.00000000 0.00000000 -0.00000000 -Au 0.19661214 -0.19661076 3.60302232 0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.858548526 1.858548526 -2.62836412 1.858547951 -1.858547951 -2.628364934 -2.628353178 -2.628353178 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9884.415975821546 REF_stress="-2.2953940379986292e-05 -2.2953940379986292e-05 -2.2953940379986292e-05 0.0 -0.0 -9.181576151994517e-07" REF_cohesion_energy=-10.434463186546054 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.31417688 -1.31417630 -2.62836453 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.483586707 0.0 -0.0 0.0 2.483586707 -0.0 -1.241793354 -1.241793354 10.008669903" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4389.57157651479 REF_stress="0.0002543296594102481 0.0002543296594102481 0.00020107651772867995 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.611369364289203 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 0.00000000 0.00000000 6.78318016 0.00000000 0.00000000 0.00255131 -S 1.24179335 1.24179335 3.22548974 -0.00000000 -0.00000000 -0.00255131 -3 -Lattice="2.930936115 -2.930936115 2.930936115 2.752868484 2.752868484 -0.0 -2.752868484 -0.0 2.752868484" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4641.543642304248 REF_stress="-0.00030115569778542016 -0.00030115569778542016 -0.00030115569778542016 -0.00022403045810866622 0.00022403045810866622 -0.00022403045810866622" REF_cohesion_energy=-7.786996309308051 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Cl 1.27728661 -1.27728661 4.03015510 -0.03291912 0.03291912 -0.03291912 -Cl 1.65364950 1.09921898 1.65364950 0.03291912 -0.03291912 0.03291912 -2 -Lattice="1.991492278 0.0 1.991492278 1.991492278 -1.991492278 -0.0 3.966504932 1.975012654 -1.975012654" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.052366697571 REF_stress="9.640654959594242e-05 9.640654959594242e-05 9.640654959594242e-05 4.590788075997259e-06 4.590788075997259e-06 -4.590788075997259e-06" REF_cohesion_energy=-8.466551672770947 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au 3.97474474 -0.00823981 0.00823981 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.466539784 -0.0 2.466539784 2.466539784 0.0 -2.466539784 -2.466539784 6.26327265 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.563137150637 REF_stress="-0.0014451800863239368 -0.00044714275860213297 -0.0014451800863239368 0.0 0.0 0.0" REF_cohesion_energy=-12.042146036337726 pbc="T T T" -Bi 2.46653909 5.99375927 0.00000000 0.00000000 0.10585643 0.00000000 -Bi 2.46653909 2.35727380 0.00000000 -0.00000000 -0.10585643 -0.00000000 -Au -0.00000070 4.17551653 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.002494088 -0.0 -2.002494088 0.0 -3.774373684 0.0 -3.098319085 1.887186842 5.100813173" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.187171058564 REF_stress="7.253445160075668e-05 0.0001028336529023386 7.253445160075668e-05 -0.0 -2.0199467534387938e-05 0.0" REF_cohesion_energy=-4.923641873663655 pbc="T T T" -Hg -2.45011347 -1.88718630 0.44761995 -0.00085618 -0.00000000 0.00085618 -Hg -5.01846945 -1.88718630 3.01597593 0.00085618 -0.00000000 -0.00085618 -Au -2.73304442 0.00000055 2.73304498 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.021496444 0.0 2.021496444 2.021496444 -2.021496444 -0.0 4.361557529 2.340061085 -2.340061085" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.437410775706 REF_stress="-0.00013313285420392051 -0.00013313285420392051 -0.00013313285420392051 4.1317092683975326e-05 4.1317092683975326e-05 -4.1317092683975326e-05" REF_cohesion_energy=-6.889496640075777 pbc="T T T" -Au 4.20227521 0.15928232 -0.15928232 0.00000000 -0.00000000 0.00000000 -Se 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="2.767107687 -8.7e-07 2.767108122 2.767108122 -2.767107687 -8.7e-07 3.689477259 0.922370006 -0.922368702" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.150032208513 REF_stress="1.652683707359013e-05 1.652683707359013e-05 1.652683707359013e-05 0.0 0.0 -0.0" REF_cohesion_energy=-9.838794147112822 pbc="T T T" -Sc 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 4.61184653 -0.92236928 0.92236928 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.640003392 -0.0 -2.640003392 2.640003392 -2.640003392 0.0 -3.286035207 -3.286035207 3.286035207" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17383.89164651349 REF_stress="-0.00012211496282152709 -0.00012211496282152709 -0.00012211496282152709 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-15.338517336589575 pbc="T T T" -Pr 0.12811783 0.12811783 -0.12811783 0.00132309 0.00132309 -0.00132309 -Pr -1.43880639 -4.07880978 1.43880639 -0.00132309 -0.00132309 0.00132309 -Au -1.97534597 -1.97534597 -0.66465742 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.534129142 -0.0 -2.534129142 2.534129142 -2.534129142 0.0 -3.220097542 -3.220097542 3.220097542" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.555141789803 REF_stress="0.00021393072434147225 0.00021393072434147225 0.00021393072434147225 -5.14168264511693e-05 -5.14168264511693e-05 5.14168264511693e-05" REF_cohesion_energy=-8.927209013313586 pbc="T T T" -Au -1.87769117 -1.87769117 -0.65643725 0.00322185 0.00322185 -0.00322185 -Au 2.49374598 -2.57451231 0.04038388 -0.00322185 -0.00322185 0.00322185 -Br -1.30202137 -3.83615051 1.30202209 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.861949422 -0.0 1.861949422 1.861949422 -0.0 -1.861949422 -1.861949422 10.301954979 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5388.990101883076 REF_stress="0.00015333232173830844 -2.7544728455983548e-06 0.00015333232173830844 -0.0 -0.0 -0.0" REF_cohesion_energy=-3.0560931079762668 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ne 1.86194942 3.68876518 0.00000000 -0.00000000 -0.00013833 -0.00000000 -Ne 0.00000000 6.61318980 0.00000000 0.00000000 0.00013833 0.00000000 -3 -Lattice="-2.330809312 -0.0 -2.330809312 2.330809312 -2.330809312 -0.0 -3.34507544 -3.34507544 3.34507544" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.819354359497 REF_stress="-0.00021943967003266895 -0.00021943967003266895 -0.00021943967003266895 5.049866883596985e-05 5.049866883596985e-05 -5.049866883596985e-05" REF_cohesion_energy=-12.390662795536628 pbc="T T T" -As -1.45311503 -3.78392336 1.45311503 -0.00000000 0.00000000 0.00000000 -Au -1.92039028 -1.92038929 -0.41041903 0.00042449 0.00042449 -0.00042449 -Au -3.31664910 -3.31664811 3.31664910 -0.00042449 -0.00042449 0.00042449 -3 -Lattice="1.939665388 -0.0 1.939665388 1.939665388 -0.0 -1.939665388 -1.939665388 6.318491395 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.091229615084 REF_stress="3.580814699277862e-05 -7.437076683115559e-05 3.580814699277862e-05 0.0 0.0 -0.0" REF_cohesion_energy=-17.935458590882263 pbc="T T T" -Os 0.00000000 4.21232733 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au 1.93966539 6.24974595 0.00000000 0.00000000 0.00817482 0.00000000 -Au 1.93966539 2.17490871 0.00000000 -0.00000000 -0.00817482 -0.00000000 -2 -Lattice="1.987207284 -0.0 1.987207284 1.987207284 -1.987207284 0.0 3.76604242 1.778835136 -1.778835136" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6600.932136921834 REF_stress="-1.2854206612792324e-05 -1.2854206612792324e-05 -1.2854206612792324e-05 1.744499468878958e-05 1.744499468878958e-05 -1.744499468878958e-05" REF_cohesion_energy=-8.309336209534194 pbc="T T T" -Cu 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 3.87022849 -0.10418607 0.10418607 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.116858195 0.0 -2.116858195 2.116858195 -2.116858195 -0.0 -2.365609919 -2.365609919 2.365609919" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3908.992325267067 REF_stress="-3.305367414718026e-05 -3.305367414718026e-05 -3.305367414718026e-05 9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-15.864364178886717 pbc="T T T" -B -1.97134052 -1.97134052 1.97134052 -0.00000000 -0.00000000 0.00000000 -B -1.26572112 -3.38257931 1.26572112 0.00000000 0.00000000 -0.00000000 -Au -1.49415496 -1.49415496 -0.62270324 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.787947941 0.0 -1.787947941 -0.0 -2.528540323 0.0 -2.437640989 1.264270161 4.22558893" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4224.978883023541 REF_stress="-7.98797125223523e-05 0.00012119680520632764 -7.98797125223523e-05 0.0 0.00020107651772867995 -0.0" REF_cohesion_energy=-16.920651803980945 pbc="T T T" -Au -2.00451220 -1.26427016 0.21656477 0.00000000 -0.00000000 -0.00000000 -C -3.53206461 -1.26427016 1.74411717 -0.00094488 0.00000000 0.00094488 -C -2.91460079 0.00000000 2.91460130 0.00094488 -0.00000000 -0.00094488 -3 -Lattice="-3.245195084 0.0 -3.245195084 -0.0 -4.589395401 -0.0 -1.546961748 2.2946977 4.792156832" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8330.586462808402 REF_stress="0.00026626570840784103 0.00015057784889271008 0.00026626570840784103 -0.0 -0.00011568785951513091 0.0" REF_cohesion_energy=-7.51539276692165 pbc="T T T" -Cs -2.11303983 0.00000000 2.11304029 0.00000000 0.00000000 -0.00000000 -Au -2.80280258 -2.29469770 -0.44239205 0.00659848 0.00000000 -0.00659848 -Au -4.66847217 -2.29469770 1.42327754 -0.00659848 -0.00000000 0.00659848 -3 -Lattice="2.033280506 -0.0 2.033280506 2.033280506 0.0 -2.033280506 -2.033280506 4.877090031 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.113025628427 REF_stress="0.00013955995751031665 0.00024606624087345305 0.00013955995751031665 -0.0 0.0 -0.0" REF_cohesion_energy=-12.317230131046927 pbc="T T T" -Au 2.03327993 4.67565264 0.00000000 0.00000000 -0.00334501 -0.00000000 -Au 2.03327993 1.82713483 0.00000000 -0.00000000 0.00334501 0.00000000 -N -0.00000058 3.25139374 0.00000000 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.145364021 -0.0 2.145364021 2.145364021 -0.0 -2.145364021 -0.0 4.088609335 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.869822464925 REF_stress="-0.00011568785951513091 -6.977997875515833e-05 -0.00011568785951513091 0.0 -0.0 -0.0" REF_cohesion_energy=-12.654342784225264 pbc="T T T" -Zr 2.14536341 2.04430467 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.936463387 0.0 2.936463387 2.936463387 0.0 -2.936463387 -2.936463387 8.258028603 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226914119779 REF_stress="4.6826038375172033e-05 0.00015516863696870734 4.6826038375172033e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.058971225639652 pbc="T T T" -Rb 2.93646256 1.92131114 0.00000000 -0.00000000 0.00695843 0.00000000 -Rb -0.00000083 6.33671747 0.00000000 0.00000000 -0.00695843 -0.00000000 -Au -0.00000083 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.968990434 0.0 -1.968990434 1.968990434 -1.968990434 0.0 -4.019896702 -4.019896702 4.019896702" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.43508128291 REF_stress="0.00012211496282152709 0.00012211496282152709 0.00012211496282152709 -4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-17.558673651010395 pbc="T T T" -Pt -4.00624258 -4.00624258 4.00624258 -0.00026611 -0.00026611 0.00026611 -Pt -2.03725530 -4.00624574 2.03725530 0.00026611 0.00026611 -0.00026611 -Au -1.99629580 -1.99629580 0.02730537 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.927468459 -0.0 -1.927468459 -0.0 -4.005782771 0.0 -2.091185513 2.002891386 4.018653972" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10039.673553052695 REF_stress="-5.2334984066368754e-05 0.00021576703957187115 -5.2334984066368754e-05 0.0 0.00011293338666953257 -0.0" REF_cohesion_energy=-16.130883901196285 pbc="T T T" -Ru -2.03661278 0.00000000 2.03661278 0.00000000 -0.00000000 -0.00000000 -Au -2.00458992 -2.00289139 0.07712146 0.00974525 -0.00000000 -0.00974525 -Au -3.99610410 -2.00289139 2.06863564 -0.00974525 0.00000000 0.00974525 -3 -Lattice="1.868319926 -0.0 1.868319926 1.868319926 0.0 -1.868319926 -1.868319926 5.312691828 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410785419044 REF_stress="-0.00023321203426066072 -0.00011385154428473201 -0.00023321203426066072 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.216787985144038 pbc="T T T" -Co 1.86831940 1.95876757 0.00000000 -0.00000000 -0.00311258 -0.00000000 -Co -0.00000053 3.35392426 0.00000000 0.00000000 0.00311258 0.00000000 -Au -0.00000053 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.585653319 -8.13e-07 2.585653725 2.585653725 -2.585653319 -8.13e-07 3.447538453 0.861885541 -0.861884322" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3892.1188434163987 REF_stress="-0.00017444994688789583 -0.00017444994688789583 -0.00017444994688789583 0.0 0.0 -0.0" REF_cohesion_energy=-9.34512888234849 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.30942275 -0.86188430 0.86188430 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.318692786 -7.29e-07 2.31869315 2.31869315 -2.318692786 -7.29e-07 3.091590575 0.772898153 -0.77289706" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.6195877739015 REF_stress="-8.997944628954627e-05 -8.997944628954627e-05 -8.997944628954627e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.997221903761329 pbc="T T T" -B 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au 3.86448826 -0.77289768 0.77289768 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.628417456 -0.0 -2.628417456 -0.0 -3.717114158 0.0 -1.936105221 1.858557079 4.564522677" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.203300102155 REF_stress="7.345260921595614e-05 8.906128867434682e-05 7.345260921595614e-05 -0.0 1.4690521843191228e-05 0.0" REF_cohesion_energy=-14.751579535553901 pbc="T T T" -Pr -2.16687533 0.00000000 2.16687533 -0.00000000 0.00000000 0.00000000 -Au -2.38094891 -1.85855708 -0.24746854 -0.00035121 0.00000000 0.00035121 -Au -4.58121920 -1.85855708 1.95280175 0.00035121 -0.00000000 -0.00035121 -2 -Lattice="2.915529553 -9.16e-07 2.915530011 2.915530011 -2.915529553 -9.16e-07 3.887328247 0.971799151 -0.971797777" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.400242171887 REF_stress="1.744499468878958e-05 1.744499468878958e-05 1.744499468878958e-05 -9.181576151994517e-06 -9.181576151994517e-06 9.181576151994517e-06" REF_cohesion_energy=-7.362137457785138 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 4.85919391 -0.97186566 0.97186566 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="1.90057558 0.0 1.90057558 1.90057558 -0.0 -1.90057558 0.0 4.225358975 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5931.135765057046 REF_stress="-6.610734829436053e-05 -0.0001009973376719397 -6.610734829436053e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-14.129293437246815 pbc="T T T" -Tc 1.90057504 2.11267975 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000054 0.00000027 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.025005557 0.0 2.025005557 2.025005557 -2.025005557 -0.0 5.604693646 3.579688089 -3.579688089" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4310.616727162527 REF_stress="-0.0002993193825550213 -0.0002993193825550213 -0.0002993193825550213 -0.00010375181051753804 -0.00010375181051753804 0.00010375181051753804" REF_cohesion_energy=-2.774367316536882 pbc="T T T" -Ar 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.82735238 0.77734127 -0.77734127 0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.406535709 -0.0 2.406535709 2.406535709 -2.406535709 0.0 3.953731128 1.547195419 -1.547195419" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5272.754655256063 REF_stress="-5.2334984066368754e-05 -5.2334984066368754e-05 -5.2334984066368754e-05 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-12.107990375363443 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 4.38340127 -0.42967015 0.42967015 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.014719253 -0.0 2.014719253 2.014719253 -0.0 -2.014719253 -2.014719253 5.046418095 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.323028738447 REF_stress="-0.00015608679458390678 -9.089760390474572e-05 -0.00015608679458390678 0.0 -0.0 -0.0" REF_cohesion_energy=-12.58389221620655 pbc="T T T" -B 0.00000000 3.36427835 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 2.01471925 4.76322577 0.00000000 -0.00000000 -0.00028848 0.00000000 -Au 2.01471925 1.96533094 0.00000000 0.00000000 0.00028848 -0.00000000 -3 -Lattice="-1.94293192 -0.0 -1.94293192 1.94293192 -1.94293192 0.0 -3.963940293 -3.963940293 3.963940293" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9140.471582161825 REF_stress="1.2854206612792324e-05 1.2854206612792324e-05 1.2854206612792324e-05 1.0099733767193969e-05 1.0099733767193969e-05 -1.0099733767193969e-05" REF_cohesion_energy=-26.51035206972483 pbc="T T T" -Os -3.88758216 -3.88758216 3.88758216 0.00068211 0.00068211 -0.00068211 -Os -2.07134084 -4.01427276 2.07134084 -0.00068211 -0.00068211 0.00068211 -Au -1.96895731 -1.96895731 0.02602539 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.011032224 0.0 2.011032224 2.011032224 0.0 -2.011032224 -2.011032224 6.079605346 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.0001349691694343194 -9.457023436554353e-05 -0.0001349691694343194 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.578773373358672 pbc="T T T" -P 0.00000000 4.05307105 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.01103222 6.00586314 0.00000000 -0.00000000 0.00127218 -0.00000000 -Au 2.01103222 2.10027896 0.00000000 0.00000000 -0.00127218 0.00000000 -3 -Lattice="-1.930506897 -0.0 -1.930506897 1.930506897 -1.930506897 -0.0 -3.918834248 -3.918834248 3.918834248" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8867.23503731874 REF_stress="0.00013955995751031665 0.00013955995751031665 0.00013955995751031665 0.00012211496282152709 0.00012211496282152709 -0.00012211496282152709" REF_cohesion_energy=-22.5000109720404 pbc="T T T" -Ru -3.83937583 -5.76988218 1.90886947 -0.00142259 -0.00142259 0.00142259 -Ru -2.04851138 -3.97901773 2.04851193 0.00142259 0.00142259 -0.00142259 -Au -1.94977993 -1.94977938 0.01927358 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.035408124 0.0 2.035408124 2.035408124 0.0 -2.035408124 -2.035408124 4.9482777 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7717.868415993501 REF_stress="-7.345260921595614e-05 0.00023137571903026182 -7.345260921595614e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.664144405571278 pbc="T T T" -Au 2.03540755 4.72010790 0.00000000 -0.00000000 0.00415285 0.00000000 -Au 2.03540755 1.87759475 0.00000000 0.00000000 -0.00415285 -0.00000000 -C -0.00000058 3.29885132 0.00000000 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.812735292 -8.84e-07 2.812735734 2.812735734 -2.812735292 -8.84e-07 3.750313937 0.937579087 -0.937577761" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5703.039814833727 REF_stress="-5.14168264511693e-05 -5.14168264511693e-05 -5.14168264511693e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-7.037093817826644 pbc="T T T" -In 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 4.68789248 -0.93757854 0.93757854 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="1.950637483 -0.0 1.950637483 1.950637483 -1.950637483 0.0 3.934092332 1.983454848 -1.983454848" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.302185698074 REF_stress="5.50894569119671e-05 5.50894569119671e-05 5.50894569119671e-05 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-12.374756701374281 pbc="T T T" -V 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 3.91768365 0.01640868 -0.01640868 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.605727732 -0.0 -2.605727732 2.605727732 -2.605727732 -0.0 -2.530051474 -2.530051474 2.530051474" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4391.068741276739 REF_stress="0.00016435021312070184 0.00016435021312070184 0.00016435021312070184 -0.00028738333355742836 -0.00028738333355742836 0.00028738333355742836" REF_cohesion_energy=-12.108534126238737 pbc="T T T" -Au -1.71192640 -1.71192603 -0.89380059 0.00000000 -0.00000000 0.00000000 -S -2.69523154 -0.08950344 -2.51622319 -0.00619379 -0.00619379 0.00619379 -S -0.72862126 -3.33434862 0.72862200 0.00619379 0.00619379 -0.00619379 -3 -Lattice="-1.972932491 0.0 -1.972932501 -0.0 -3.922996278 0.0 -1.976972452 1.961498138 3.949904962" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.972958989569 REF_stress="-1.0099733767193969e-05 7.528892444635504e-05 -1.0099733767193969e-05 -0.0 -0.00021025809388067445 -0.0" REF_cohesion_energy=-12.918099592068756 pbc="T T T" -Pd -3.94340452 -1.96149985 1.97047566 -0.00286935 0.00000000 0.00286935 -Pd -1.98212280 -0.00000170 1.98212642 0.00286935 -0.00000000 -0.00286935 -Au -1.97427743 -1.96149984 0.00134855 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.016144807 0.0 2.016144807 2.016144807 -2.016144807 -0.0 3.845340139 1.829195332 -1.829195332" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.2938638700507 REF_stress="-0.00027636544217503496 -0.00027636544217503496 -0.00027636544217503496 -0.00015608679458390678 -0.00015608679458390678 0.00015608679458390678" REF_cohesion_energy=-6.5845980778408375 pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 3.93881488 -0.09347474 0.09347474 0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.418949597 0.0 2.418949597 2.418949597 0.0 -2.418949597 -2.418949597 4.160419229 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.015266743229 REF_stress="2.2953940379986292e-05 8.263418536795065e-05 2.2953940379986292e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.729704937924907 pbc="T T T" -Au 2.41894891 4.20229659 0.00000000 0.00000000 -0.00011621 -0.00000000 -Au 2.41894891 1.34492962 0.00000000 -0.00000000 0.00011621 0.00000000 -He -0.00000068 2.77361311 0.00000000 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.244002428 -0.0 -2.244002428 2.244002428 -2.244002428 0.0 -3.319126086 -3.319126086 3.319126086" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.296225870073 REF_stress="-0.00015425047935350788 -0.00015425047935350788 -0.00015425047935350788 4.4071565529573677e-05 4.4071565529573677e-05 -4.4071565529573677e-05" REF_cohesion_energy=-13.405740683922886 pbc="T T T" -Si -1.46474892 -3.70875072 1.46474924 0.00000000 -0.00000000 -0.00000000 -Au -1.94434679 -1.94434615 -0.29965533 -0.00141411 -0.00141411 0.00141411 -Au -3.22915349 -3.22915285 3.22915380 0.00141411 0.00141411 -0.00141411 -2 -Lattice="2.393453603 -1e-09 2.393453605 2.393453603 -2.393453605 1e-09 5.400846003 3.007392401 -3.007392401" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.449821596289 REF_stress="2.3872097995185745e-05 2.3872097995185745e-05 2.3872097995185745e-05 4.1317092683975326e-05 4.1317092683975326e-05 -4.1317092683975326e-05" REF_cohesion_energy=-1.4589854093892427 pbc="T T T" -Au 5.09387527 0.30696942 -0.30696942 0.00000000 0.00000000 -0.00000000 -Xe -0.00000133 0.00000002 -0.00000002 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.62848133 -0.0 2.62848133 2.62848133 0.0 -2.62848133 -2.62848133 4.596843597 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.203299557927 REF_stress="0.00012946022374312269 0.00012854206612792322 0.00012946022374312269 0.0 0.0 -0.0" REF_cohesion_energy=-14.751578991325005 pbc="T T T" -Pr 0.00000000 3.06456176 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.62848133 4.62040721 0.00000000 0.00000000 -0.00022446 -0.00000000 -Au 2.62848133 1.50871631 0.00000000 -0.00000000 0.00022446 0.00000000 -3 -Lattice="2.409333877 0.0 2.409333877 2.409333877 -0.0 -2.409333877 -2.409333877 6.519395676 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488022142486 REF_stress="-9.457023436554353e-05 -0.00014690521843191228 -9.457023436554353e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.858629506386933 pbc="T T T" -Pb 2.40933320 6.21939349 0.00000000 0.00000000 -0.00085721 0.00000000 -Pb 2.40933320 2.47313383 0.00000000 -0.00000000 0.00085721 -0.00000000 -Au -0.00000068 4.34626366 0.00000000 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.667357386 0.0 2.667357386 2.667357386 0.0 -2.667357386 -2.667357386 5.932740628 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698345781785 REF_stress="4.866235360557094e-05 -5.5089456911967096e-06 4.866235360557094e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-8.939218356565107 pbc="T T T" -Rb 0.00000000 3.95516029 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.80799103 0.00000000 -0.00000000 0.00007302 -0.00000000 -Au 2.66735739 1.16958892 0.00000000 0.00000000 -0.00007302 0.00000000 -3 -Lattice="-1.948119568 -0.0 -1.948119568 1.948119568 -1.948119568 -0.0 -4.174371094 -4.174371094 4.174371094" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.002461371722 REF_stress="-0.00014782337604711171 -0.00014782337604711171 -0.00014782337604711171 9.548839198074298e-05 9.548839198074298e-05 -9.548839198074298e-05" REF_cohesion_energy=-25.865566621822836 pbc="T T T" -Mo -4.17054252 -4.17054252 4.17054252 0.00372296 0.00372296 -0.00372296 -Mo -2.13736963 -4.08548919 2.13736963 -0.00372296 -0.00372296 0.00372296 -Au -2.04083031 -2.04083031 0.09271074 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.602270151 -0.0 -2.602270151 -0.0 -3.680165747 -0.0 -1.853304594 1.840082873 4.455574745" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.346629162499 REF_stress="-0.0001597594250447046 -4.866235360557094e-05 -0.0001597594250447046 -0.0 0.00011109707143913366 0.0" REF_cohesion_energy=-15.286523787899569 pbc="T T T" -Y -2.10295941 0.00000000 2.10295941 0.00000000 0.00000000 -0.00000000 -Au -2.35464391 -1.84008287 -0.24762624 -0.00492958 -0.00000000 0.00492958 -Au -4.45354506 -1.84008287 1.85127491 0.00492958 0.00000000 -0.00492958 -3 -Lattice="-3.255987401 0.0 -3.255987401 3.255987401 -3.255987401 0.0 -1.749313701 -1.749313701 1.749313701" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9440.96897096207 REF_stress="-0.00015516863696870734 -0.00015516863696870734 -0.00015516863696870734 1.9281309919188485e-05 1.9281309919188485e-05 -1.9281309919188485e-05" REF_cohesion_energy=-10.849479294070989 pbc="T T T" -In -0.08087976 -3.33686578 0.08087976 0.00000000 -0.00000000 0.00000000 -Au -1.68075788 -1.68075650 -1.57522952 0.00023526 0.00023526 -0.00023526 -Au 0.01232466 0.01232605 -0.01232466 -0.00023526 -0.00023526 0.00023526 -3 -Lattice="2.172762566 0.0 2.172762566 2.172762566 0.0 -2.172762566 -2.172762566 5.750576473 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.061034995928 REF_stress="-0.00019924020249828103 -0.0001882223111158876 -0.00019924020249828103 -0.0 0.0 0.0" REF_cohesion_energy=-9.007556020307675 pbc="T T T" -Au 0.00000000 0.06553729 0.00000000 0.00000000 -0.00252251 -0.00000000 -Au 2.17276257 1.85132361 0.00000000 -0.00000000 0.00252251 0.00000000 -Cl 0.00000000 3.83371869 0.00000000 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.504599338 0.0 2.504599338 2.504599338 0.0 -2.504599338 -2.504599338 4.99889786 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17384.267616680376 REF_stress="-7.345260921595614e-05 -7.345260921595614e-06 -7.345260921595614e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.714487503475539 pbc="T T T" -Pr 2.50459863 1.86724052 0.00000000 -0.00000000 0.00146244 0.00000000 -Pr -0.00000071 3.13165451 0.00000000 0.00000000 -0.00146244 -0.00000000 -Au -2.50460005 4.99889645 0.00000000 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.595857633 -0.0 2.595857633 2.595857633 -0.0 -2.595857633 -2.595857633 4.524715977 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.17877334939 REF_stress="0.00024239361041265527 -0.00022311230049346675 0.00024239361041265527 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.782505389190192 pbc="T T T" -Dy 0.00000000 3.01647682 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.59585763 4.53826288 0.00000000 0.00000000 0.00194195 0.00000000 -Au 2.59585763 1.49469076 0.00000000 -0.00000000 -0.00194195 -0.00000000 -2 -Lattice="2.742394759 -0.0 2.742394759 2.742394759 -0.0 -2.742394759 0.0 3.901195628 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.049703367076 REF_stress="-3.029920130158191e-05 -3.764446222317752e-05 -3.029920130158191e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.0588671801760938 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Xe 2.74239476 1.95059781 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.616617867 -0.0 -2.616617867 0.0 -3.70029784 -0.0 -1.936332081 1.85014892 4.552949948" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.204715555206 REF_stress="-0.00017444994688789583 -0.00017995889257909253 -0.00017444994688789583 -0.0 -8.263418536795066e-06 0.0" REF_cohesion_energy=-14.557076400706137 pbc="T T T" -Nd -2.16309439 0.00000000 2.16309439 0.00000000 0.00000000 -0.00000000 -Au -2.37257980 -1.85014892 -0.24403807 -0.00100247 -0.00000000 0.00100247 -Au -4.57022685 -1.85014892 1.95360898 0.00100247 0.00000000 -0.00100247 -3 -Lattice="-2.528354135 -0.0 -2.528354135 -0.0 -3.574931732 0.0 -2.799342758 1.787465866 5.327696894" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19974.45680977897 REF_stress="0.030237684741363544 0.017608426744295087 0.030237684741363544 0.0 -0.012623749051377262 -0.0" REF_cohesion_energy=-13.11749646367025 pbc="T T T" -Sm -0.08535763 0.00000000 0.08535763 -0.10025503 0.00000000 0.10025503 -Sm -2.62365490 0.00000000 2.62365490 0.10025503 -0.00000000 -0.10025503 -Au -2.61868333 -1.78746587 0.09032920 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-3.317523184 -0.0 -3.317523184 3.317523184 -3.317523184 -0.0 -4.814787552 -4.814787552 4.814787552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.772678604359 REF_stress="-1.0099733767193969e-05 -1.0099733767193969e-05 -1.0099733767193969e-05 -4.5907880759972583e-05 -4.5907880759972583e-05 4.5907880759972583e-05" REF_cohesion_energy=-6.119580941658569 pbc="T T T" -K -0.59251922 -0.59251922 0.59251922 0.07897812 0.07897812 -0.07897812 -K -1.51149941 -4.82902259 1.51149941 -0.07897812 -0.07897812 0.07897812 -Au -2.71077090 -2.71077090 -0.60675228 -0.00000000 0.00000000 0.00000000 -2 -Lattice="1.974983535 0.0 1.974983535 1.974983535 -0.0 -1.974983535 0.0 3.632550378 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.084099983486 REF_stress="0.00015884126742950514 -0.00031125543155261415 0.00015884126742950514 -0.0 0.0 -0.0" REF_cohesion_energy=-8.461299271186363 pbc="T T T" -Cu 1.97498298 1.81627579 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.97498298 0.00000060 1.97498353 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.530862743 0.0 2.530862743 2.530862743 -0.0 -2.530862743 0.0 3.579182245 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.17353407015 REF_stress="-0.0002203578276478684 -0.0002203578276478684 -0.0002203578276478684 -0.0 0.0 -0.0" REF_cohesion_energy=-7.8004524260522885 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.53086274 1.78959112 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.938874405 -0.0 1.938874405 1.938874405 -0.0 -1.938874405 -1.938874405 5.00891892 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.577776475051 REF_stress="0.00035624515469738727 0.0003103372739374147 0.00035624515469738727 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.828494977349692 pbc="T T T" -Ni 1.93887386 1.80807568 0.00000000 0.00000000 0.00018383 -0.00000000 -Ni -0.00000055 3.20084324 0.00000000 -0.00000000 -0.00018383 0.00000000 -Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="1.980749957 0.0 1.980749957 1.980749957 0.0 -1.980749957 -0.0 3.991334286 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.0886035532385 REF_stress="-0.00021209440911107333 -0.00024790255610385197 -0.00021209440911107333 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.502788528438032 pbc="T T T" -Pd 1.98074940 1.99566772 0.00000000 0.00000000 0.00000000 0.00000000 -Au 3.96149935 3.99133486 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.460546409 0.0 -2.460546409 0.0 -3.479728821 -0.0 -2.238253793 1.739864411 4.698800202" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22129.431854588533 REF_stress="9.181576151994517e-07 -3.9480777453576426e-05 9.181576151994517e-07 0.0 -3.305367414718026e-05 -0.0" REF_cohesion_energy=-12.363456074632268 pbc="T T T" -Gd 0.11715075 0.00000000 -0.11715075 0.00190236 0.00000000 -0.00190236 -Gd -2.42950208 0.00000000 2.42950208 -0.00190236 -0.00000000 0.00190236 -Au -2.38644887 -1.73986441 -0.07409754 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.652510568 0.0 -2.652510568 0.0 -3.751217046 -0.0 -2.702083771 1.875608523 5.354594339" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.617801394954 REF_stress="-0.0002148488819566717 8.906128867434682e-05 -0.0002148488819566717 0.0 0.0003039101706310185 0.0" REF_cohesion_energy=-9.116096585454216 pbc="T T T" -K -2.68555874 0.00000000 2.68555874 -0.00000000 -0.00000000 0.00000000 -Au -2.14013850 -1.87560852 -0.51237207 -0.00772231 -0.00000000 0.00772231 -Au -0.52889521 0.00000000 0.52889521 0.00772231 0.00000000 -0.00772231 -3 -Lattice="-2.014716971 0.0 -2.014716971 -0.0 -2.849240069 0.0 -2.561013985 1.424620035 4.575730956" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.323028738447 REF_stress="-0.00012303312043672652 -0.00015608679458390678 -0.00012303312043672652 0.0 -3.305367414718026e-05 0.0" REF_cohesion_energy=-12.58389221620655 pbc="T T T" -B -2.37891460 0.00000000 2.37891460 -0.00000000 0.00000000 0.00000000 -Au -2.39707144 -1.42462003 0.38235447 -0.00011930 0.00000000 0.00011930 -Au -4.37547474 -1.42462003 2.36075777 0.00011930 -0.00000000 -0.00011930 -2 -Lattice="1.995524554 -0.0 1.995524554 1.995524554 0.0 -1.995524554 0.0 3.64411406 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.556016573471 REF_stress="-0.00025708413225584645 -0.00012670575089752432 -0.00025708413225584645 -0.0 0.0 -0.0" REF_cohesion_energy=-6.8467507812611075 pbc="T T T" -Li 1.99552399 1.82205670 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.99552399 -0.00000033 1.99552455 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.283155247 3e-09 -2.283155299 -1.9e-08 -3.384873177 2.3e-08 -1.758729244 1.692436556 4.041884571" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.68584361043 REF_stress="0.00021760335480227008 0.00014506890320151335 0.00021760335480227008 -0.0 4.958051122077039e-05 0.0" REF_cohesion_energy=-7.632348321931204 pbc="T T T" -Zn -4.02950001 -1.69243437 1.74634551 0.00065460 -0.00000000 -0.00065486 -Zn -1.94592240 0.00000238 1.94592307 -0.00065460 0.00000000 0.00065486 -Au -2.10834663 -1.69243427 -0.17480803 0.00000000 0.00000000 0.00000026 -3 -Lattice="-1.896550775 0.0 -1.896550775 0.0 -3.630766265 -0.0 -1.149868217 1.815383133 3.046418992" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3767.453154010549 REF_stress="0.0002130125667262728 -0.00024239361041265527 0.0002130125667262728 -0.0 -0.00017353178927269637 0.0" REF_cohesion_energy=-8.762596731258782 pbc="T T T" -H -2.83066413 -1.81538313 0.93411389 -0.00414153 -0.00000000 0.00414153 -H -1.61451694 0.00000000 1.61451748 0.00414153 0.00000000 -0.00414153 -Au -1.64765643 -1.81538313 -0.24889381 0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.584144201 -0.0 2.584144201 2.584144201 -0.0 -2.584144201 -2.584144201 6.143976942 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13884.426102353325 REF_stress="0.0001028336529023386 0.00022403045810866622 0.0001028336529023386 -0.0 -0.0 0.0" REF_cohesion_energy=-6.06485847242584 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -I 2.58414420 1.76034284 0.00000000 0.00000000 0.00255285 -0.00000000 -I 0.00000000 4.38363410 0.00000000 -0.00000000 -0.00255285 0.00000000 -3 -Lattice="2.58589126 -0.0 2.58589126 2.58589126 -0.0 -2.58589126 -2.58589126 4.512483164 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.176009589813 REF_stress="-5.968024498796436e-05 0.00027269281171423716 -5.968024498796436e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-12.508516250611137 pbc="T T T" -Er 0.00000000 3.00832162 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.58589126 4.52287525 0.00000000 0.00000000 0.00208208 -0.00000000 -Au 2.58589126 1.49376798 0.00000000 -0.00000000 -0.00208208 0.00000000 -3 -Lattice="-2.115618521 0.0 -2.115618521 2.115618521 -2.115618521 0.0 -3.857906023 -3.857906023 3.857906023" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.024682953174 REF_stress="0.00014965969127751064 0.00014965969127751064 0.00014965969127751064 -1.744499468878958e-05 -1.744499468878958e-05 1.744499468878958e-05" REF_cohesion_energy=-10.342713534693758 pbc="T T T" -Mg -1.86673044 -3.98234837 1.86673044 0.00000000 -0.00000000 -0.00000000 -Au -2.03412316 -2.03412256 -0.08149536 -0.00674477 -0.00674477 0.00674477 -Au -3.81495625 -3.81495565 3.81495625 0.00674477 0.00674477 -0.00674477 -3 -Lattice="2.005255857 -0.0 2.005255857 2.005255857 -0.0 -2.005255857 -2.005255857 6.536711512 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740547334626 REF_stress="-0.00023596650710625908 -0.00028738333355742836 -0.00023596650710625908 0.0 -0.0 -0.0" REF_cohesion_energy=-12.311855770665716 pbc="T T T" -As 0.00000000 4.35780843 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.01180867 0.00000000 0.00000000 0.00146604 0.00000000 -Au 2.00525586 2.16709667 0.00000000 -0.00000000 -0.00146604 -0.00000000 -3 -Lattice="2.073629258 -0.0 2.073629258 2.073629258 -0.0 -2.073629258 -2.073629258 4.523104307 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5054.678887882025 REF_stress="4.2235250299174776e-05 7.896155490715285e-05 4.2235250299174776e-05 -0.0 0.0 0.0" REF_cohesion_energy=-8.591030966865219 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -F 2.07362926 1.23869349 0.00000000 -0.00000000 -0.00119968 -0.00000000 -F 0.00000000 3.28441082 0.00000000 0.00000000 0.00119968 0.00000000 -3 -Lattice="2.30581526 0.0 2.30581526 2.30581526 -0.0 -2.30581526 -2.30581526 6.440980485 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758586910618 REF_stress="-0.00031125543155261415 0.0008217510656035093 -0.00031125543155261415 0.0 -0.0 0.0" REF_cohesion_energy=-12.332850014518044 pbc="T T T" -Sn 2.30581461 1.88414642 0.00000000 -0.00000000 -0.00867027 0.00000000 -Sn -0.00000065 4.55683406 0.00000000 0.00000000 0.00867027 -0.00000000 -Au -0.00000065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.493000758 -0.0 2.493000758 2.493000758 0.0 -2.493000758 -0.0 3.52557262 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.650811464095 REF_stress="8.263418536795066e-06 1.5608679458390678e-05 8.263418536795066e-06 -0.0 0.0 -0.0" REF_cohesion_energy=-8.216943987996274 pbc="T T T" -Ho 2.49300005 1.76278631 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.442863121 0.0 -2.442863121 0.0 -3.454734076 -0.0 -3.126479607 1.727367038 5.569342728" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.887164947161 REF_stress="-0.00014965969127751064 -5.7843929757565454e-05 -0.00014965969127751064 -0.0 9.273391913514463e-05 0.0" REF_cohesion_energy=-8.907777204060949 pbc="T T T" -Tl -2.83590572 -1.72736704 0.39304329 -0.02645562 -0.00000000 0.02645562 -Tl -5.40416982 -1.72736704 2.96130739 0.02645562 0.00000000 -0.02645562 -Au -2.89860621 0.00000000 2.89860690 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.294262677 -0.0 -2.294262677 2.294262677 -2.294262677 -0.0 -2.65403768 -2.65403768 2.65403768" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.7801573305605 REF_stress="0.00017353178927269637 0.00017353178927269637 0.00017353178927269637 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-12.984361833180628 pbc="T T T" -Au -1.75766238 -1.75766238 -0.53659964 0.00205328 0.00205328 -0.00205328 -Au -2.54581051 -2.54581051 2.54581116 -0.00205328 -0.00205328 0.00205328 -N -1.00460511 -3.29886779 1.00460576 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.993608644 0.0 -1.993608644 1.993608644 -1.993608644 -0.0 -3.946673898 -3.946673898 3.946673898" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.536943039904 REF_stress="0.00022770308856946402 0.00022770308856946402 0.00022770308856946402 -8.079787013755175e-05 -8.079787013755175e-05 8.079787013755175e-05" REF_cohesion_energy=-10.71090659559377 pbc="T T T" -Li -1.96657981 -3.96018789 1.96657981 0.00000000 -0.00000000 0.00000000 -Au -2.06435003 -2.06434947 0.07074138 -0.00420452 -0.00420452 0.00420452 -Au -3.86241823 -3.86241767 3.86241823 0.00420452 0.00420452 -0.00420452 -2 -Lattice="1.909316142 -0.0 1.909316142 1.909316142 -1.909316142 0.0 5.571769741 3.662453599 -3.662453599" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4563.462271299111 REF_stress="-0.00024606624087345305 -0.00024606624087345305 -0.00024606624087345305 -3.029920130158191e-05 -3.029920130158191e-05 3.029920130158191e-05" REF_cohesion_energy=-3.4368815855114008 pbc="T T T" -Au 4.69520053 0.87656932 -0.87656932 0.00000000 -0.00000000 -0.00000000 -Ne -0.00000049 0.00000059 -0.00000059 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.591641918 0.0 2.591641918 2.591641918 0.0 -2.591641918 -2.591641918 4.778741878 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.207809427525 REF_stress="0.0001615957402751035 0.00012670575089752432 0.0001615957402751035 -0.0 0.0 -0.0" REF_cohesion_energy=-8.579876651035192 pbc="T T T" -Au 0.00000000 0.41843488 0.00000000 -0.00000000 0.00163574 -0.00000000 -Au 2.59164192 1.17447970 0.00000000 0.00000000 -0.00163574 0.00000000 -Br 0.00000000 3.18582823 0.00000000 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.560733963 0.0 -2.560733963 0.0 -3.621424753 -0.0 -1.734648859 1.810712377 4.295382822" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267606376012 REF_stress="-0.00016618652835110077 -0.00024790255610385197 -0.00016618652835110077 0.0 -8.17160277527512e-05 -0.0" REF_cohesion_energy=-11.148114708012145 pbc="T T T" -In -2.01001155 0.00000000 2.01001155 0.00000000 0.00000000 -0.00000000 -Au -2.28349774 -1.81071238 -0.27723622 0.01293779 0.00000000 -0.01293779 -Au -0.00187650 0.00000000 0.00187650 -0.01293779 -0.00000000 0.01293779 -3 -Lattice="-1.985884721 -0.0 -1.985884721 1.985884721 -1.985884721 0.0 -3.987251977 -3.987251977 3.987251977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4850.918929829938 REF_stress="-0.0001368054846647183 -0.0001368054846647183 -0.0001368054846647183 0.00012027864759112817 0.00012027864759112817 -0.00012027864759112817" REF_cohesion_energy=-10.883367704897864 pbc="T T T" -Au -1.99104511 -1.99104511 0.00516095 -0.00000000 0.00000000 0.00000000 -O -3.43908204 -3.43908204 3.43908260 0.00017998 0.00017998 -0.00017998 -O -2.54437543 -4.53026016 2.54437600 -0.00017998 -0.00017998 0.00017998 -3 -Lattice="-2.406141539 -0.0 -2.406141539 -0.0 -3.402749345 0.0 -2.40090372 1.701374673 4.807045258" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717513888387 REF_stress="-8.079787013755175e-05 -4.5907880759972583e-05 -8.079787013755175e-05 0.0 2.9381043686382456e-05 -0.0" REF_cohesion_energy=-15.77254753568559 pbc="T T T" -Nd 0.19912527 0.00000000 -0.19912527 -0.00008973 0.00000000 0.00008973 -Nd -2.60177593 0.00000000 2.60177593 0.00008973 -0.00000000 -0.00008973 -Au -2.40439610 -1.70137467 -0.00174544 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.682386518 -2.854e-06 2.682387529 2.682386518 -2.854e-06 -2.682387529 -2.682383338 4.798438398 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.968330690778 REF_stress="0.0009291755065818451 -0.0019244583614580508 0.0009291755065818451 0.0 0.0 -0.0" REF_cohesion_energy=-6.980790597878695 pbc="T T T" -Na 2.68238673 1.46553406 0.00000000 0.00000000 0.04038046 0.00000000 -Na 0.00000145 3.33290134 0.00000000 -0.00000000 -0.04038046 -0.00000000 -Au 2.68238894 4.79843405 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.746653075 -0.0 2.746653075 2.746653075 0.0 -2.746653075 -2.746653075 4.428336204 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.79406367112 REF_stress="-0.00018179520780949143 -0.00011476970189993147 -0.00018179520780949143 0.0 0.0 -0.0" REF_cohesion_energy=-11.84566127582002 pbc="T T T" -Tb 2.74665230 1.28121050 0.00000000 0.00000000 -0.00081633 -0.00000000 -Tb -0.00000078 3.14712570 0.00000000 -0.00000000 0.00081633 0.00000000 -Au -0.00000078 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.599689183 -0.0 2.599689183 2.599689183 -0.0 -2.599689183 -2.599689183 4.531321181 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.107073728588 REF_stress="-4.498972314477313e-05 -0.00027269281171423716 -4.498972314477313e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.957716552788042 pbc="T T T" -Tb 0.00000000 3.02088191 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 2.59968918 4.54360415 0.00000000 0.00000000 0.01873871 -0.00000000 -Au 2.59968918 1.49815968 0.00000000 -0.00000000 -0.01873871 0.00000000 -3 -Lattice="-2.137314173 -0.0 -2.137314173 0.0 -3.992312091 -0.0 -3.222073847 1.996156045 5.359388019" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4456.435137788181 REF_stress="2.66265708407841e-05 -0.00012578759328232489 2.66265708407841e-05 -0.0 -2.2035782764786838e-05 0.0" REF_cohesion_energy=-9.83384237788141 pbc="T T T" -Te -0.15934214 -0.00000006 0.15934226 -0.00377541 -0.00000000 0.00377541 -Te -2.70114503 -0.00000006 2.70114515 0.00377541 0.00000000 -0.00377541 -Au -2.49890067 -1.99615611 0.36158662 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.942390313 -0.0 -2.942390313 2.942390313 -2.942390313 0.0 -2.932289804 -2.932289804 2.932289804" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4457.614099021883 REF_stress="-0.00018363152303989033 -0.00018363152303989033 -0.00018363152303989033 -2.2953940379986292e-05 -2.2953940379986292e-05 2.2953940379986292e-05" REF_cohesion_energy=-11.012803611582967 pbc="T T T" -Te -0.12759318 -0.12759318 0.12759318 0.01451028 0.01451028 -0.01451028 -Te -0.84646937 -3.78885968 0.84646937 -0.01451028 -0.01451028 0.01451028 -Au -1.95822643 -1.95822643 -0.98416388 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.774422592 0.0 -2.774422592 2.774422592 -2.774422592 -0.0 -3.007288196 -3.007288196 3.007288196" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12549.150879511937 REF_stress="0.000180877050194292 0.000180877050194292 0.000180877050194292 1.3772364227991774e-05 1.3772364227991774e-05 -1.3772364227991774e-05" REF_cohesion_energy=-8.795101593335858 pbc="T T T" -Au -1.85851422 -1.85851422 -0.91590719 0.00013061 0.00013061 -0.00013061 -Au -2.84314345 -0.06872085 -2.70570056 -0.00013061 -0.00013061 0.00013061 -I -1.08005034 -3.85447293 1.08005152 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.024902487 0.0 -2.024902487 2.024902487 -2.024902487 0.0 -4.250955194 -4.250955194 4.250955194" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7595.075001772815 REF_stress="8.722497344394792e-05 8.722497344394792e-05 8.722497344394792e-05 0.00019924020249828103 0.00019924020249828103 -0.00019924020249828103" REF_cohesion_energy=-24.140338078515015 pbc="T T T" -Ta -0.03008109 -0.03008109 0.03008109 0.01779486 0.01779486 -0.01779486 -Ta -2.12892116 -4.15382365 2.12892116 -0.01779486 -0.01779486 0.01779486 -Au -2.09195237 -2.09195237 0.06704988 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.271039294 0.0 2.271039294 2.271039294 -0.0 -2.271039294 -2.271039294 5.769856907 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.832965827294 REF_stress="0.00011476970189993147 -0.00023963913756705688 0.00011476970189993147 0.0 -0.0 0.0" REF_cohesion_energy=-20.656406717994287 pbc="T T T" -Hf 2.27103865 1.86804550 0.00000000 0.00000000 0.00207925 -0.00000000 -Hf -0.00000064 3.90181140 0.00000000 -0.00000000 -0.00207925 0.00000000 -Au -0.00000064 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.30178993 0.0 -2.30178993 2.30178993 -2.30178993 -0.0 -3.961815673 -3.961815673 3.961815673" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.19097390245 REF_stress="-0.00021943967003266895 -0.00021943967003266895 -0.00021943967003266895 2.66265708407841e-05 2.66265708407841e-05 -2.66265708407841e-05" REF_cohesion_energy=-19.87678519314977 pbc="T T T" -Zr -2.33325951 -0.03147023 -2.27031905 -0.02863360 -0.02863360 0.02863360 -Zr -1.84247539 -4.14426597 1.84247669 0.02863360 0.02863360 -0.02863360 -Au -2.08786745 -2.08786810 -0.21392118 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.28915945 -0.0 2.28915945 2.28915945 0.0 -2.28915945 -2.28915945 4.279506844 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.277371689004 REF_stress="3.580814699277862e-05 -0.00014139627274071558 3.580814699277862e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.975610756684546 pbc="T T T" -Li 2.28915880 1.34136242 0.00000000 0.00000000 0.00929300 0.00000000 -Li -0.00000065 2.93814685 0.00000000 -0.00000000 -0.00929300 -0.00000000 -Au -0.00000065 4.27950805 2.28915945 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.01168266 0.0 2.01168266 2.01168266 0.0 -2.01168266 -2.01168266 6.178964665 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.795972139718 REF_stress="-0.00010007918005674023 0.00012670575089752432 -0.00010007918005674023 0.0 0.0 -0.0" REF_cohesion_energy=-10.561485197018555 pbc="T T T" -Ag 2.01168209 2.06646440 0.00000000 -0.00000000 0.00106598 -0.00000000 -Ag -0.00000057 4.11250026 0.00000000 0.00000000 -0.00106598 0.00000000 -Au -0.00000057 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.005028979 0.0 2.005028979 2.005028979 -2.005028979 -0.0 3.519980383 1.514951404 -1.514951404" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.272897427402 REF_stress="-6.886182113995888e-05 -6.886182113995888e-05 -6.886182113995888e-05 7.345260921595614e-05 7.345260921595614e-05 -7.345260921595614e-05" REF_cohesion_energy=-7.817154973722609 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 3.76501917 -0.24503879 0.24503879 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.256995257 -0.0 -2.256995257 2.256995257 -2.256995257 0.0 -3.968517775 -3.968517775 3.968517775" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.119085863163 REF_stress="-7.712523967675394e-05 -7.712523967675394e-05 -7.712523967675394e-05 -3.672630460797807e-05 -3.672630460797807e-05 3.672630460797807e-05" REF_cohesion_energy=-4.855556678263383 pbc="T T T" -Hg -2.11228505 -2.11228505 -0.14470957 -0.00314292 -0.00314292 0.00314292 -Hg -3.93140442 -3.93140442 3.93140506 0.00314292 0.00314292 -0.00314292 -Au -1.89334711 -4.15034237 1.89334775 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.349392269 -0.0 -2.349392269 -0.0 -3.322777065 0.0 -0.960397109 1.661388532 3.309789378" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4851.743721841165 REF_stress="0.00014506890320151335 0.00013221469658872105 0.00014506890320151335 -0.0 2.7544728455983548e-06 0.0" REF_cohesion_energy=-11.70815971612501 pbc="T T T" -Au -1.88639380 -1.66138906 -0.46299748 -0.00000000 0.00000000 0.00000000 -O -3.24263867 -1.66138906 0.89324739 -0.00057541 0.00000000 0.00057541 -O -1.49054604 -0.00000052 1.49054703 0.00057541 -0.00000000 -0.00057541 -3 -Lattice="-2.140462446 -0.0 -2.140462446 2.140462446 -2.140462446 -0.0 -3.665923082 -3.665923082 3.665923082" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.0811933262 REF_stress="-0.0001652683707359013 -0.0001652683707359013 -0.0001652683707359013 -5.5089456911967096e-06 -5.5089456911967096e-06 5.5089456911967096e-06" REF_cohesion_energy=-11.350547843599998 pbc="T T T" -Ga -1.73046144 -3.87092328 1.73046144 0.00000000 -0.00000000 -0.00000000 -Au -1.98921809 -1.98921748 -0.15124436 0.00402043 0.00402043 -0.00402043 -Au -3.61216724 -3.61216664 3.61216724 -0.00402043 -0.00402043 0.00402043 -3 -Lattice="2.052237968 -0.0 2.052237968 2.052237968 -0.0 -2.052237968 -2.052237968 6.038397448 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9405.110999257848 REF_stress="4.5907880759972583e-05 8.997944628954627e-05 4.5907880759972583e-05 0.0 0.0 -0.0" REF_cohesion_energy=-18.46851143254753 pbc="T T T" -Ta 0.00000000 4.02559879 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.05223797 5.98303770 0.00000000 -0.00000000 -0.00020183 -0.00000000 -Au 2.05223797 2.06815988 0.00000000 0.00000000 0.00020183 0.00000000 -3 -Lattice="2.405964718 -0.0 2.405964718 2.405964718 -0.0 -2.405964718 -2.405964718 5.095867158 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717508582165 REF_stress="-0.00023963913756705688 -0.00035991778515818507 -0.00023963913756705688 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.772542229464307 pbc="T T T" -Nd 2.40596404 1.97975905 0.00000000 0.00000000 0.00467272 -0.00000000 -Nd -0.00000068 3.11610811 0.00000000 -0.00000000 -0.00467272 0.00000000 -Au -0.00000068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.371388666 0.0 2.371388666 2.371388666 0.0 -2.371388666 -0.0 3.353651273 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675503078925 REF_stress="0.0003461454209301933 0.0003461454209301933 0.0003461454209301933 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.364265017525213 pbc="T T T" -Sc 2.37138799 1.67682564 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.971850593 -0.0 1.971850593 1.971850593 0.0 -1.971850593 -1.971850593 4.377096789 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4851.115489764666 REF_stress="-8.5388658213549e-05 -7.896155490715285e-05 -8.5388658213549e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.079927639625566 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -O 1.97185059 1.18426077 0.00000000 0.00000000 0.00120662 0.00000000 -O 0.00000000 3.19283602 0.00000000 -0.00000000 -0.00120662 -0.00000000 -3 -Lattice="-1.870080179 1e-09 -1.870080027 -3e-09 -4.251168404 1e-09 -2.077577672 2.125584197 3.947657547" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.843165992984 REF_stress="-1.0099733767193969e-05 6.886182113995888e-05 -1.0099733767193969e-05 -0.0 4.0398935068775876e-05 0.0" REF_cohesion_energy=-26.912434468883475 pbc="T T T" -W -3.93727430 -2.12558420 2.06719690 -0.00064432 0.00000051 0.00064560 -W -2.01879202 -0.00000001 2.01879527 0.00064406 -0.00000051 -0.00064535 -Au -1.93924438 -2.12558420 0.06916735 0.00000026 0.00000000 -0.00000026 -3 -Lattice="-2.296139084 0.0 -2.296139084 2.296139084 -2.296139084 -0.0 -2.683826244 -2.683826244 2.683826244" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7561.011991861743 REF_stress="2.4790255610385195e-05 2.4790255610385195e-05 2.4790255610385195e-05 2.1117625149587388e-05 2.1117625149587388e-05 -2.1117625149587388e-05" REF_cohesion_energy=-13.272855339502712 pbc="T T T" -B -1.02383903 -3.31997746 1.02383903 -0.00000000 0.00000000 0.00000000 -Au -1.82264874 -1.82264809 -0.47349034 0.00013550 0.00013550 -0.00013550 -Au -4.81730748 -2.52116775 0.22502931 -0.00013550 -0.00013550 0.00013550 -3 -Lattice="-1.980732909 0.0 -1.980732909 0.0 -2.79961846 -0.0 -3.920069482 1.39980923 5.900802391" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.502978251653 REF_stress="-3.488998937757916e-05 -0.00030115569778542016 -3.488998937757916e-05 0.0 0.00013221469658872105 -0.0" REF_cohesion_energy=-10.838293463923037 pbc="T T T" -Au -2.57241414 -1.39980923 0.59168208 0.00249371 0.00000000 -0.00249371 -Au -0.05476433 0.00000000 0.05476517 -0.00249371 -0.00000000 0.00249371 -Se -3.27362398 0.00000000 3.27362482 0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.308364068 -0.0 2.308364068 2.308364068 0.0 -2.308364068 -2.308364068 5.76323136 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.842202455512 REF_stress="8.997944628954627e-05 0.00028003807263583276 8.997944628954627e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.5280137462114 pbc="T T T" -Zr 2.30836342 1.84107623 0.00000000 0.00000000 0.00810386 0.00000000 -Zr -0.00000065 3.92215513 0.00000000 -0.00000000 -0.00810386 -0.00000000 -Au -0.00000065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.825709611 -8.88e-07 2.825710055 2.825710055 -2.825709611 -8.88e-07 3.767613658 0.941904491 -0.941903159" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6249.770013321203 REF_stress="0.00016067758265990404 0.00016067758265990404 0.00016067758265990404 -0.0 -0.0 0.0" REF_cohesion_energy=-8.414778411502994 pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 4.70951666 -0.94190300 0.94190300 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.565068576 -0.0 2.565068576 2.565068576 0.0 -2.565068576 -2.565068576 10.506144956 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.803989156699 REF_stress="-9.365207675034407e-05 -4.4071565529573677e-05 -9.365207675034407e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-0.9390874349992373 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Xe 2.56506858 2.97306763 0.00000000 -0.00000000 0.01930076 0.00000000 -Xe 0.00000000 7.53307733 0.00000000 0.00000000 -0.01930076 -0.00000000 -3 -Lattice="-1.960495865 0.0 -1.960495865 0.0 -3.738452802 -0.0 -1.986067607 1.869226401 3.946563472" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8867.065320597854 REF_stress="4.958051122077039e-05 -9.089760390474572e-05 4.958051122077039e-05 0.0 -0.00016985915881189857 -0.0" REF_cohesion_energy=-22.330294251154555 pbc="T T T" -Ru -3.86996998 -1.86922803 1.90947495 0.00157634 0.00000000 -0.00157634 -Ru -2.05413708 -0.00000163 2.05413792 -0.00157634 -0.00000000 0.00157634 -Au -1.96901973 -1.86922803 0.00852470 0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.991564152 0.0 1.991564152 1.991564152 0.0 -1.991564152 -1.991564152 6.809742466 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.22315499131 REF_stress="-0.00022494861572386565 2.66265708407841e-05 -0.00022494861572386565 0.0 0.0 0.0" REF_cohesion_energy=-9.55422896671007 pbc="T T T" -Na 0.00000000 4.53982812 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.03776946 0.00000000 0.00000000 -0.01442132 -0.00000000 -Au 1.99156415 2.23214431 0.00000000 -0.00000000 0.01442132 0.00000000 -2 -Lattice="2.287139475 -7.19e-07 2.287139834 2.287139834 -2.287139475 -7.19e-07 3.049519528 0.762380412 -0.762379334" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4008.94920871927 REF_stress="-0.00026626570840784103 -0.00026626570840784103 -0.00026626570840784103 -0.0 -0.0 0.0" REF_cohesion_energy=-9.270183873989936 pbc="T T T" -Au 3.81189877 -0.76237924 0.76237924 -0.00000000 -0.00000000 0.00000000 -N -0.00000065 0.00000065 -0.00000065 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.587711854 -0.0 -2.587711854 2.587711854 -2.587711854 -0.0 -5.982369537 -5.982369537 5.982369537" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.987448442776 REF_stress="-0.00025892044748624537 -0.00025892044748624537 -0.00025892044748624537 -6.151656021836326e-05 -6.151656021836326e-05 6.151656021836326e-05" REF_cohesion_energy=-1.1225467210770148 pbc="T T T" -Au -2.85669390 -2.85669390 0.26898314 -0.00000000 0.00000000 0.00000000 -Xe -0.12609522 -0.12609522 0.12609632 -0.00250194 -0.00250194 0.00250194 -Xe -2.99958073 -5.58729258 2.99958182 0.00250194 0.00250194 -0.00250194 -3 -Lattice="2.446040077 0.0 2.446040077 2.446040077 0.0 -2.446040077 -2.446040077 6.145007226 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.887464272385 REF_stress="0.00021025809388067445 -0.00030115569778542016 0.00021025809388067445 0.0 0.0 -0.0" REF_cohesion_energy=-8.908076529284699 pbc="T T T" -Tl 2.44603939 5.90625306 0.00000000 0.00000000 -0.01449665 0.00000000 -Tl 2.44603939 2.28708791 0.00000000 -0.00000000 0.01449665 -0.00000000 -Au -0.00000069 4.09667048 0.00000000 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.918067608 -0.0 -1.918067608 -0.0 -3.776826062 0.0 -3.113116652 1.888413031 5.031184259" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.241353708077 REF_stress="-5.50894569119671e-05 -0.0001579231098143057 -5.50894569119671e-05 0.0 -2.66265708407841e-05 -0.0" REF_cohesion_energy=-10.262296088917537 pbc="T T T" -Au -2.31641686 -1.88841373 0.39834979 0.00000000 -0.00000000 -0.00000000 -Se -0.11695202 -0.00000070 0.11695257 0.00067080 -0.00000000 -0.00067080 -Se -2.59781408 -0.00000070 2.59781463 -0.00067080 0.00000000 0.00067080 -2 -Lattice="1.957353722 -0.0 1.957353722 1.957353722 -1.957353722 0.0 4.000154498 2.042800776 -2.042800776" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.327380149517 REF_stress="-0.00016067758265990404 -0.00016067758265990404 -0.00016067758265990404 -0.0002111762514958739 -0.0002111762514958739 0.0002111762514958739" REF_cohesion_energy=-15.209902456616874 pbc="T T T" -Re 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au 3.95743097 0.04272353 -0.04272353 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.538473567 0.0 -2.538473567 2.538473567 -2.538473567 0.0 -3.212207046 -3.212207046 3.212207046" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8825.520636204905 REF_stress="-0.00023596650710625908 -0.00023596650710625908 -0.00023596650710625908 4.3153407914374227e-05 4.3153407914374227e-05 -4.3153407914374227e-05" REF_cohesion_energy=-16.188385872104845 pbc="T T T" -Zr -1.29531467 -3.83378752 1.29531467 0.00000000 -0.00000000 0.00000000 -Au -1.94594164 -1.94594093 -0.59253192 0.00194118 0.00194118 -0.00194118 -Au -3.18316127 -3.18316055 3.18316127 -0.00194118 -0.00194118 0.00194118 -3 -Lattice="-2.15905144 -0.0 -2.15905144 2.15905144 -2.15905144 -0.0 -3.563064793 -3.563064793 3.563064793" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.795382799805 REF_stress="-1.0099733767193969e-05 -1.0099733767193969e-05 -1.0099733767193969e-05 -0.00029197412163342563 -0.00029197412163342563 0.00029197412163342563" REF_cohesion_energy=-12.608781130985335 pbc="T T T" -Al -0.03061452 -2.18966535 -2.12843630 0.00288863 0.00288863 -0.00288863 -Al -1.62507799 -3.78412882 1.62507860 -0.00288863 -0.00288863 0.00288863 -Au -1.90737198 -1.90737137 -0.25167885 0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.110365758 -0.0 2.110365758 2.110365758 0.0 -2.110365758 0.0 2.984508123 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4396.295214496569 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.192900712939263 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -F 2.11036576 1.49225406 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.560640392 -0.0 2.560640392 2.560640392 -0.0 -2.560640392 -2.560640392 4.264303067 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267621614386 REF_stress="-0.00023688466472145852 3.397183176237971e-05 -0.00023688466472145852 0.0 0.0 0.0" REF_cohesion_energy=-11.148129946386689 pbc="T T T" -In 0.00000000 2.84286896 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00316290 0.00000000 0.00000000 0.01332526 0.00000000 -Au 2.56064039 1.41827195 0.00000000 -0.00000000 -0.01332526 -0.00000000 -2 -Lattice="3.431702288 -1.078e-06 3.431702827 3.431702827 -3.431702288 -1.078e-06 4.575603429 1.143901681 -1.143900063" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4403.559912342407 REF_stress="-6.243471783356271e-05 -6.243471783356271e-05 -6.243471783356271e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-4.917555569287288 pbc="T T T" -Rb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 5.71950427 -1.14390084 1.14390084 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.503532311 0.0 2.503532311 2.503532311 0.0 -2.503532311 -2.503532311 4.35807118 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.744912147986 REF_stress="7.98797125223523e-05 -7.620708206155449e-05 7.98797125223523e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-17.412661815185857 pbc="T T T" -Zr 0.00000000 2.90538079 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.01440457 0.00000000 -0.00000000 0.03936899 0.00000000 -Au 2.50353231 1.43828583 0.00000000 0.00000000 -0.03936899 -0.00000000 -3 -Lattice="-2.011655781 0.0 -2.011655781 -0.0 -4.084496091 0.0 -2.038320048 2.042248046 4.049975829" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.82076034985 REF_stress="-1.652683707359013e-05 -0.00017169547404229747 -1.652683707359013e-05 -0.0 -0.00011201522905433311 0.0" REF_cohesion_energy=-10.586273407150657 pbc="T T T" -Ag -4.04887987 -2.04224805 2.03722466 -0.00094642 0.00000000 0.00094642 -Ag -2.03052678 0.00000000 2.03052735 0.00094642 -0.00000000 -0.00094642 -Au -2.02054330 -2.04224805 0.00888809 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.051503537 0.0 -3.051503537 3.051503537 -3.051503537 0.0 -2.093191124 -2.093191124 2.093191124" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22129.86889172675 REF_stress="0.0006390377001788184 0.0006390377001788184 0.0006390377001788184 -0.0006307742816420234 -0.0006307742816420234 0.0006307742816420234" REF_cohesion_energy=-12.800493212849688 pbc="T T T" -Gd 0.39189543 0.39189543 -0.39189543 -0.04935053 -0.04935053 0.04935053 -Gd -0.77018889 -3.82169243 0.77018889 0.04935053 0.04935053 -0.04935053 -Au -1.71489850 -1.71489850 -1.33660504 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.736061093 0.0 -2.736061093 2.736061093 -2.736061093 0.0 -2.691413914 -2.691413914 2.691413914" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4916.479553716283 REF_stress="-0.0001863859958854887 -0.0001863859958854887 -0.0001863859958854887 -0.00011109707143913366 -0.00011109707143913366 0.00011109707143913366" REF_cohesion_energy=-11.500496097122777 pbc="T T T" -Au -1.80915795 -1.80915795 -0.92690237 -0.00000000 0.00000000 0.00000000 -Se -0.10088265 -0.10088265 0.10088342 -0.00075925 -0.00075925 0.00075925 -Se -0.78137216 -3.51743325 0.78137293 0.00075925 0.00075925 -0.00075925 -3 -Lattice="-2.521758061 0.0 -2.521758061 2.521758061 -2.521758061 -0.0 -3.315711552 -3.315711552 3.315711552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.814451407557 REF_stress="9.916102244154078e-05 9.916102244154078e-05 9.916102244154078e-05 4.866235360557094e-05 4.866235360557094e-05 -4.866235360557094e-05" REF_cohesion_energy=-14.898441830657248 pbc="T T T" -Pm -2.35186286 0.16989413 -2.69165148 0.00219829 0.00219829 -0.00219829 -Pm -1.53978116 -4.06154029 1.53978294 -0.00219829 -0.00219829 0.00219829 -Au -1.94582201 -1.94582308 -0.57593427 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.238014771 -0.0 -2.238014771 0.0 -3.843407543 -0.0 -2.924606081 1.921703771 5.162620852" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8760.878963065034 REF_stress="-0.0007152447822403728 0.003280577159107641 -0.0007152447822403728 0.0 -0.0037047659773297875 -0.0" REF_cohesion_energy=-12.285263897732875 pbc="T T T" -Sb -0.15532047 0.00000000 0.15532047 0.01646097 0.00000000 -0.01646097 -Sb -2.54042107 0.00000000 2.54042107 -0.01646097 -0.00000000 0.01646097 -Au -2.46687816 -1.92170377 0.22886339 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-1.931812701 0.0 -1.931812701 1.931812701 -1.931812701 0.0 -3.635625939 -3.635625939 3.635625939" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.748264489392 REF_stress="-0.0003029920130158191 -0.0003029920130158191 -0.0003029920130158191 -0.0001368054846647183 -0.0001368054846647183 0.0001368054846647183" REF_cohesion_energy=-12.619433716890853 pbc="T T T" -Cu -3.57964205 -3.57964205 3.57964205 -0.00132052 -0.00132052 0.00132052 -Cu -1.83579622 -3.76760892 1.83579622 0.00132052 0.00132052 -0.00132052 -Au -1.85581251 -1.85581251 -0.07600019 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.477236059 -0.0 2.477236059 2.477236059 -0.0 -2.477236059 -2.477236059 5.118849225 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.134329010572 REF_stress="0.0002736109693294366 -0.0001009973376719397 0.0002736109693294366 -0.0 0.0 -0.0" REF_cohesion_energy=-11.644476714373013 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.47723606 1.88506166 0.00000000 0.00000000 0.00810566 0.00000000 -Au 0.00000000 3.23378756 0.00000000 -0.00000000 -0.00810566 -0.00000000 -3 -Lattice="2.416763938 0.0 2.416763938 2.416763938 0.0 -2.416763938 -2.416763938 4.40778049 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614339627679 REF_stress="0.00018546783827028926 1.8363152303989035e-05 0.00018546783827028926 -0.0 0.0 -0.0" REF_cohesion_energy=-10.93237020919878 pbc="T T T" -Mg 0.00000000 2.93852124 0.00000000 0.00000000 -0.00000000 0.00000000 -Au 2.41676394 4.36292087 0.00000000 -0.00000000 0.00593051 -0.00000000 -Au 2.41676394 1.51412161 0.00000000 0.00000000 -0.00593051 0.00000000 -2 -Lattice="3.129842644 -9.84e-07 3.129843136 3.129843136 -3.129842644 -9.84e-07 4.173123683 1.04328153 -1.043280055" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4692.3800342693 REF_stress="-5.417129929676765e-05 -5.417129929676765e-05 -5.417129929676765e-05 0.0 0.0 -0.0" REF_cohesion_energy=-6.8709848411399435 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 5.21640473 -1.04328105 1.04328105 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.832333533 -0.0 -2.832333533 2.832333533 -2.832333533 0.0 -2.668929955 -2.668929955 2.668929955" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.642383917355 REF_stress="0.0001065062833631364 0.0001065062833631364 0.0001065062833631364 -7.345260921595614e-05 -7.345260921595614e-05 7.345260921595614e-05" REF_cohesion_energy=-12.17037835555493 pbc="T T T" -Sb -0.83517439 -3.66750712 0.83517439 -0.00000000 0.00000000 0.00000000 -Au -1.81667225 -1.81667144 -1.01566129 -0.01834662 -0.01834662 0.01834662 -Au -0.01708010 -0.01707930 0.01708010 0.01834662 0.01834662 -0.01834662 -3 -Lattice="-1.961747675 0.0 -1.961747675 -0.0 -4.125499919 0.0 -2.012857415 2.06274996 3.97460509" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.157009081719 REF_stress="7.528892444635504e-05 -0.00015149600650790954 7.528892444635504e-05 -0.0 -0.00020383099057427826 0.0" REF_cohesion_energy=-18.413405728617363 pbc="T T T" -Mo -1.99582019 0.00000000 1.99582047 -0.00000000 0.00000000 0.00000000 -Au -1.99931869 -2.06274996 0.03757129 -0.00316554 0.00000000 0.00316554 -Au -3.95406937 -2.06274996 1.99232197 0.00316554 -0.00000000 -0.00316554 -3 -Lattice="-2.404191308 0.0 -2.404191308 0.0 -3.400143336 -0.0 -2.334920825 1.700071668 4.739112133" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.719627312516 REF_stress="1.1936048997592873e-05 0.0002644293931774421 1.1936048997592873e-05 0.0 0.00025800228987104596 -0.0" REF_cohesion_energy=-13.116391476014542 pbc="T T T" -Eu 0.17410504 0.00000000 -0.17410504 -0.00133260 -0.00000000 0.00133260 -Eu -2.53211603 0.00000000 2.53211603 0.00133260 0.00000000 -0.00133260 -Au -2.38110115 -1.70007167 -0.02309016 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-3.331253263 -0.0 -3.331253263 3.331253263 -3.331253263 -0.0 -1.945949228 -1.945949228 1.945949228" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.089203148193 REF_stress="-2.1117625149587388e-05 -2.1117625149587388e-05 -2.1117625149587388e-05 -3.672630460797807e-06 -3.672630460797807e-06 3.672630460797807e-06" REF_cohesion_energy=-11.599350851993222 pbc="T T T" -Pb -1.75906764 -1.75906764 -1.57218468 -0.00000000 0.00000000 0.00000000 -Au -1.62162461 -1.62162461 1.62162556 0.00000103 0.00000103 -0.00000103 -Au -0.51120663 -3.84245989 0.51120757 -0.00000103 -0.00000103 0.00000103 -3 -Lattice="2.131951375 -0.0 2.131951375 2.131951375 -0.0 -2.131951375 -2.131951375 5.955126139 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.893584455398 REF_stress="0.0001028336529023386 0.00016251389789030294 0.0001028336529023386 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.116858094697818 pbc="T T T" -Ge 2.13195077 1.85975157 0.00000000 -0.00000000 -0.00192216 -0.00000000 -Ge -0.00000060 4.09537457 0.00000000 0.00000000 0.00192216 0.00000000 -Au 2.13195077 0.00000000 -2.13195138 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.078022014 -0.0 -2.078022014 0.0 -3.421454379 0.0 -2.294960063 1.71072719 4.372982077" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.146352770123 REF_stress="-0.002593795262938451 -0.0008851039410522714 -0.002593795262938451 -0.0 -0.002699383388686388 -0.0" REF_cohesion_energy=-9.94444914772248 pbc="T T T" -Zn -2.22264787 0.00000000 2.22264787 -0.00000000 0.00000000 0.00000000 -Au -2.22446788 -1.71072719 0.14644587 -0.09863446 0.00000000 0.09863446 -Au -4.29884987 -1.71072719 2.22082786 0.09863446 -0.00000000 -0.09863446 -3 -Lattice="2.616492294 0.0 2.616492294 2.616492294 0.0 -2.616492294 -2.616492294 4.58851428 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.204715147034 REF_stress="-0.00024973887133425085 -0.00021760335480227008 -0.00024973887133425085 -0.0 -0.0 0.0" REF_cohesion_energy=-14.55707599253401 pbc="T T T" -Nd 0.00000000 3.05901053 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.02424565 0.00000000 0.00000000 -0.00013190 -0.00000000 -Au 2.61649229 1.50526112 0.00000000 -0.00000000 0.00013190 0.00000000 -2 -Lattice="2.511467098 0.0 2.511467098 2.511467098 0.0 -2.511467098 0.0 3.551771514 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12372.815632234595 REF_stress="8.079787013755175e-05 8.17160277527512e-05 8.079787013755175e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-8.955628990295736 pbc="T T T" -Eu 2.51146639 1.77588576 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.980875623 -0.0 -1.980875623 1.980875623 -1.980875623 -0.0 -3.995749262 -3.995749262 3.995749262" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10040.023956083587 REF_stress="-7.98797125223523e-05 -7.98797125223523e-05 -7.98797125223523e-05 3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=-16.48128693208855 pbc="T T T" -Ru -2.00354208 -3.98441715 2.00354208 0.00000000 -0.00000000 -0.00000000 -Au -2.02546902 -2.02546846 0.04459340 -0.00015787 -0.00015787 0.00015787 -Au -3.96249077 -5.94336583 1.98161515 0.00015787 0.00015787 -0.00015787 -3 -Lattice="-2.566331602 -0.0 -2.566331602 -0.0 -3.629340404 0.0 -5.755028888 1.814670202 8.32136049" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10042.811882770986 REF_stress="0.00014965969127751064 0.00011293338666953257 0.00014965969127751064 -0.0 -3.764446222317752e-05 0.0" REF_cohesion_energy=-0.9469810492864781 pbc="T T T" -Au -3.62922994 -1.81467020 1.06290027 -0.00000000 0.00000000 0.00000000 -Xe -0.23774972 0.00000000 0.23775165 0.01490803 -0.00000000 -0.01490803 -Xe -4.45437855 0.00000000 4.45438049 -0.01490803 0.00000000 0.01490803 -3 -Lattice="2.250949468 0.0 2.250949468 2.250949468 -0.0 -2.250949468 -2.250949468 5.634667628 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.7995542287335 REF_stress="0.00012854206612792322 0.0002341301918758602 0.00012854206612792322 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.640221607633066 pbc="T T T" -Cd 2.25094883 1.79395745 0.00000000 0.00000000 -0.00138917 0.00000000 -Cd -0.00000064 3.84071018 0.00000000 -0.00000000 0.00138917 -0.00000000 -Au 2.25094883 0.00000000 -2.25094947 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.502879835 -0.0 -2.502879835 2.502879835 -2.502879835 -0.0 -2.834776886 -2.834776886 2.834776886" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7802.181117984092 REF_stress="3.672630460797807e-06 3.672630460797807e-06 3.672630460797807e-06 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-11.525858430692097 pbc="T T T" -Au -1.81530075 -1.81530075 -0.68757837 -0.00074459 -0.00074459 0.00074459 -Au -2.79869558 -2.79869558 2.79869629 0.00074459 0.00074459 -0.00074459 -S -1.05555825 -3.55843809 1.05555896 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.922652188 0.0 -1.922652188 0.0 -4.079683152 -0.0 -2.067451524 2.039841576 3.990103711" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9668.670647961431 REF_stress="6.518919067916107e-05 -3.2135516531980806e-05 6.518919067916107e-05 0.0 -2.3872097995185745e-05 -0.0" REF_cohesion_energy=-17.547405689530933 pbc="T T T" -Tc -2.01918463 0.00000000 2.01918463 0.00000000 0.00000000 -0.00000000 -Au -1.99242713 -2.03984158 0.06977494 0.00202423 0.00000000 -0.00202423 -Au -3.96859431 -2.03984158 2.04594213 -0.00202423 -0.00000000 0.00202423 -3 -Lattice="-2.751249471 0.0 -2.751249471 2.751249471 -2.751249471 0.0 -2.900568114 -2.900568114 2.900568114" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4641.545712274219 REF_stress="-0.00015333232173830844 -0.00015333232173830844 -0.00015333232173830844 -6.059840260316382e-05 -6.059840260316382e-05 6.059840260316382e-05" REF_cohesion_energy=-7.7890662792788135 pbc="T T T" -Au -1.88393918 -1.88393918 -0.86730951 -0.00000000 0.00000000 0.00000000 -Cl -0.22724445 -0.22724445 0.22724523 0.02779208 0.02779208 -0.02779208 -Cl -0.78938445 -3.54063392 0.78938523 -0.02779208 -0.02779208 0.02779208 -3 -Lattice="2.055640195 0.0 2.055640195 2.055640195 0.0 -2.055640195 -2.055640195 5.797544427 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.6338994273365 REF_stress="0.00028371070309663056 -0.00015057784889271008 0.00028371070309663056 0.0 -0.0 0.0" REF_cohesion_energy=-12.44729775851647 pbc="T T T" -Al 2.05563961 1.87785480 0.00000000 -0.00000000 0.00336429 -0.00000000 -Al -0.00000058 3.91968963 0.00000000 0.00000000 -0.00336429 0.00000000 -Au -0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.954413767 0.0 -1.954413767 0.0 -3.998823472 -0.0 -2.048562672 1.999411736 4.002976439" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.719152235009 REF_stress="0.00025524781702544757 4.590788075997259e-06 0.00025524781702544757 -0.0 -0.0003029920130158191 0.0" REF_cohesion_energy=-10.893115790698175 pbc="T T T" -Li -2.01718026 0.00000000 2.01718026 -0.00000000 -0.00000000 0.00000000 -Au -2.01418687 -1.99941174 0.05977311 -0.00638739 -0.00000000 0.00638739 -Au -3.97458742 -1.99941174 2.02017365 0.00638739 0.00000000 -0.00638739 -3 -Lattice="-2.04286473 0.0 -2.04286473 2.04286473 -2.04286473 0.0 -3.463460467 -3.463460467 3.463460467" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.580806494803 REF_stress="-0.00022494861572386565 -0.00022494861572386565 -0.00022494861572386565 -1.652683707359013e-05 -1.652683707359013e-05 1.652683707359013e-05" REF_cohesion_energy=-12.008293389023493 pbc="T T T" -Be -1.62801882 -3.67088269 1.62801882 -0.00000000 0.00000000 0.00000000 -Au -1.97940675 -1.97940588 -0.06345798 0.00149844 0.00149844 -0.00149844 -Au -3.31949563 -3.31949476 3.31949563 -0.00149844 -0.00149844 0.00149844 -2 -Lattice="2.481257106 -0.0 2.481257106 2.481257106 -0.0 -2.481257106 -0.0 3.508988806 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.76941439086 REF_stress="-0.00012027864759112817 -0.00011109707143913366 -0.00012027864759112817 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.731309676757519 pbc="T T T" -Yb 2.48125640 1.75449440 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.542812102 -1.113e-06 3.542812659 3.542812659 -3.542812102 -1.113e-06 4.723748669 1.180937124 -1.180935453" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4593.9535033991515 REF_stress="-0.0002901378064030267 -0.0002901378064030267 -0.0002901378064030267 -0.0 -0.0 0.0" REF_cohesion_energy=-4.999204009771347 pbc="T T T" -Cs 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 5.90468672 -1.18093805 1.18093805 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.820561255 -8.86e-07 2.820561698 2.820561698 -2.820561255 -8.86e-07 3.760749012 0.940188201 -0.940186871" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.5407517321955 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 1.9281309919188485e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.269497958095599 pbc="T T T" -Sn 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.70093598 -0.94018697 0.94018697 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.042438735 -0.0 -2.042438735 -0.0 -4.130427645 0.0 -1.966357676 2.065213823 4.00879641" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.928395216704 REF_stress="0.0002892196487878273 0.00025708413225584645 0.0002892196487878273 -0.0 -7.804339729195339e-05 0.0" REF_cohesion_energy=-18.60862323740548 pbc="T T T" -Nb -1.99171745 0.00000000 1.99171745 -0.00000000 0.00000000 0.00000000 -Au -2.02671995 -2.06521382 -0.01571878 0.00366408 -0.00000000 -0.00366408 -Au -3.99915369 -2.06521382 1.95671495 -0.00366408 0.00000000 0.00366408 -3 -Lattice="2.42198645 0.0 2.42198645 2.42198645 -0.0 -2.42198645 -2.42198645 4.254348426 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7801.7333998334825 REF_stress="6.702550590955998e-05 -0.0002148488819566717 6.702550590955998e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-11.078140280082152 pbc="T T T" -Au 2.42198576 4.24333466 0.00000000 0.00000000 0.00116548 -0.00000000 -Au 2.42198576 1.42912945 0.00000000 -0.00000000 -0.00116548 0.00000000 -S -0.00000069 2.83623205 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.555213628 0.0 2.555213628 2.555213628 -0.0 -2.555213628 -2.555213628 4.41849973 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22055.16625267603 REF_stress="0.00017169547404229747 0.00017169547404229747 0.00017169547404229747 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.312055577829597 pbc="T T T" -Lu 0.00000000 2.94566757 0.00000000 0.00000000 -0.00000000 0.00000000 -Au 2.55521363 4.40685798 0.00000000 0.00000000 -0.00199646 0.00000000 -Au 2.55521363 1.48447717 0.00000000 -0.00000000 0.00199646 -0.00000000 -3 -Lattice="1.959162537 -0.0 1.959162537 1.959162537 -0.0 -1.959162537 -1.959162537 6.322855462 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.587540658336 REF_stress="0.00020291283295907883 0.00014323258797111448 0.00020291283295907883 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.84393730523516 pbc="T T T" -Mo 0.00000000 4.21523679 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.95916254 6.25232284 0.00000000 0.00000000 0.00016198 -0.00000000 -Au 1.95916254 2.17815075 0.00000000 -0.00000000 -0.00016198 0.00000000 -3 -Lattice="2.114292768 0.0 2.114292768 2.114292768 0.0 -2.114292768 -2.114292768 9.162340783 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7979.930348360387 REF_stress="0.00013588732704951885 7.528892444635504e-05 0.00013588732704951885 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.780280089717053 pbc="T T T" -Au 0.00000000 0.60388402 0.00000000 0.00000000 -0.00105544 -0.00000000 -Au 2.11429277 2.45022881 0.00000000 -0.00000000 0.00105544 0.00000000 -Kr 0.00000000 6.10822681 0.00000000 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.346834552 0.0 -2.346834552 0.0 -3.318964908 -0.0 -3.50541722 1.659482454 5.852251771" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4839.301856306434 REF_stress="-7.345260921595614e-05 -9.181576151994517e-06 -7.345260921595614e-05 0.0 6.794366352475943e-05 -0.0" REF_cohesion_energy=-6.396302709754309 pbc="T T T" -Au -2.73302878 -1.65948245 0.38619489 -0.00000000 -0.00000000 0.00000000 -Br -0.33238462 0.00000000 0.33238528 -0.00316246 -0.00000000 0.00316246 -Br -2.78683839 0.00000000 2.78683906 0.00316246 0.00000000 -0.00316246 -3 -Lattice="2.403687138 -0.0 2.403687138 2.403687138 0.0 -2.403687138 -2.403687138 5.002103845 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.71962363898 REF_stress="0.0001882223111158876 -0.00041959803014614944 0.0001882223111158876 0.0 0.0 0.0" REF_cohesion_energy=-13.11638780247813 pbc="T T T" -Eu 2.40368646 1.91461372 0.00000000 0.00000000 -0.00869059 -0.00000000 -Eu -0.00000068 3.08749013 0.00000000 -0.00000000 0.00869059 0.00000000 -Au -0.00000068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.167046419 -0.0 2.167046419 2.167046419 -0.0 -2.167046419 0.0 3.064674293 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6123.022271954206 REF_stress="-0.00014047811512551611 -0.00014323258797111448 -0.00014047811512551611 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.264181290706802 pbc="T T T" -Cr 2.16704581 1.53233715 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.349900406 -0.0 -2.349900406 -0.0 -3.323260411 0.0 -1.916419605 1.661630206 4.266320011" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8001.160914818698 REF_stress="2.2035782764786838e-05 0.00012854206612792322 2.2035782764786838e-05 0.0 0.0001065062833631364 -0.0" REF_cohesion_energy=-12.89245800613844 pbc="T T T" -Al -2.06091376 0.00000000 2.06091376 -0.00000000 0.00000000 0.00000000 -Au -2.26684060 -1.66163021 -0.08305980 0.00290792 -0.00000000 -0.00290792 -Au -4.20488731 -1.66163021 1.85498691 -0.00290792 0.00000000 0.00290792 -3 -Lattice="-3.544295894 0.0 -3.544295894 3.544295894 -3.544295894 0.0 -1.67370942 -1.67370942 1.67370942" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.987918261227 REF_stress="-0.00019924020249828103 -0.00019924020249828103 -0.00019924020249828103 0.00013864179989511721 0.00013864179989511721 -0.00013864179989511721" REF_cohesion_energy=-7.000378168327188 pbc="T T T" -Na -1.63357166 -1.63357166 1.63357166 0.02059865 0.02059865 -0.02059865 -Na 0.02548792 -3.51880797 -0.02548792 -0.02059865 -0.02059865 0.02059865 -Au -1.73933510 -1.73933510 -1.80496079 -0.00000000 0.00000000 0.00000000 -3 -Lattice="1.960727074 0.0 1.960727074 1.960727074 -0.0 -1.960727074 -1.960727074 6.21004656 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.71438839581 REF_stress="-0.0001671046859663002 -9.273391913514463e-05 -0.0001671046859663002 0.0 0.0 0.0" REF_cohesion_energy=-16.495635450910413 pbc="T T T" -Ir 0.00000000 4.14003039 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.96072707 6.16226352 0.00000000 0.00000000 0.00150744 -0.00000000 -Au 1.96072707 2.11779727 0.00000000 -0.00000000 -0.00150744 0.00000000 -3 -Lattice="1.904916931 0.0 1.904916931 1.904916931 -0.0 -1.904916931 -1.904916931 6.605679155 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.829088999882 REF_stress="0.0003443091056997944 0.0002488207137190514 0.0003443091056997944 0.0 -0.0 0.0" REF_cohesion_energy=-26.898357475781268 pbc="T T T" -W 1.90491639 2.18906331 0.00000000 -0.00000000 -0.00451691 0.00000000 -W -0.00000054 4.41661585 0.00000000 0.00000000 0.00451691 -0.00000000 -Au -0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.336807746 0.0 2.336807746 2.336807746 0.0 -2.336807746 -2.336807746 4.169014173 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9861.055118557397 REF_stress="-4.1317092683975326e-05 -0.00015516863696870734 -4.1317092683975326e-05 0.0 0.0 -0.0" REF_cohesion_energy=-16.180257241798245 pbc="T T T" -Cr 0.00000000 2.77934354 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.33680775 4.13310928 0.00000000 -0.00000000 0.00245952 -0.00000000 -Au 2.33680775 1.42557780 0.00000000 0.00000000 -0.00245952 0.00000000 -3 -Lattice="-2.440335327 -0.0 -2.440335327 0.0 -3.451156637 -0.0 -3.018516562 1.725578319 5.458851889" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.561189278815 REF_stress="-6.059840260316382e-05 -0.0001009973376719397 -6.059840260316382e-05 0.0 -4.0398935068775876e-05 0.0" REF_cohesion_energy=-15.203107038716553 pbc="T T T" -Lu -0.18955346 0.00000000 0.18955346 -0.00845096 -0.00000000 0.00845096 -Lu -2.63623684 0.00000000 2.63623684 0.00845096 0.00000000 -0.00845096 -Au -2.63306282 -1.72557832 0.19272749 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="1.975926043 -0.0 1.975926043 1.975926043 -1.975926043 0.0 3.937083876 1.961157832 -1.961157832" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6208.996683632014 REF_stress="-5.417129929676765e-05 -5.417129929676765e-05 -5.417129929676765e-05 0.00019924020249828103 0.00019924020249828103 -0.00019924020249828103" REF_cohesion_energy=-12.894701339213498 pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 3.94446798 -0.00738411 0.00738411 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.174346923 0.0 -2.174346923 0.0 -2.962695673 -0.0 -3.114321293 1.481347837 5.288668216" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9538.895186389565 REF_stress="0.0 8.079787013755175e-05 0.0 -0.0 -0.00013772364227991775 0.0" REF_cohesion_energy=-13.118460028865229 pbc="T T T" -Ge -0.08730863 0.00000000 0.08730863 -0.00000720 -0.00000000 0.00000720 -Ge -2.71368730 0.00000000 2.71368730 0.00000720 0.00000000 -0.00000720 -Au -2.48767142 -1.48134784 0.31332450 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.682590422 0.0 2.682590422 2.682590422 0.0 -2.682590422 -2.682590422 5.294864508 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.339588347535 REF_stress="3.580814699277862e-05 -1.4690521843191228e-05 3.580814699277862e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.467290123935527 pbc="T T T" -Ba 0.00000000 3.52990967 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.29145621 0.00000000 0.00000000 -0.00091171 -0.00000000 -Au 2.68259042 1.47349862 0.00000000 -0.00000000 0.00091171 0.00000000 -3 -Lattice="2.710942714 -0.0 2.710942714 2.710942714 -0.0 -2.710942714 -2.710942714 4.665210776 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.168535092083 REF_stress="0.00020291283295907883 0.0003158462196286114 0.00020291283295907883 0.0 0.0 -0.0" REF_cohesion_energy=-15.070251804982036 pbc="T T T" -La 0.00000000 3.11014142 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au 2.71094271 4.68827453 0.00000000 -0.00000000 -0.00001003 -0.00000000 -Au 2.71094271 1.53200832 0.00000000 0.00000000 0.00001003 0.00000000 -3 -Lattice="-1.946727206 -0.0 -1.946727206 -0.0 -3.954998513 0.0 -1.968767999 1.977499256 3.915495205" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.579709781243 REF_stress="3.2135516531980806e-05 -9.181576151994517e-06 3.2135516531980806e-05 0.0 -5.32531416815682e-05 -0.0" REF_cohesion_energy=-27.461525047543546 pbc="T T T" -Re -3.87519316 -1.97749763 1.92846651 0.00202346 0.00000000 -0.00202346 -Re -2.00172283 0.00000163 2.00172338 -0.00202346 0.00000000 0.00202346 -Au -1.95407400 -1.97749763 0.00734734 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.350049892 0.0 -3.350049892 3.350049892 -3.350049892 -0.0 -1.869904912 -1.869904912 1.869904912" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13945.072564331085 REF_stress="3.397183176237971e-05 3.397183176237971e-05 3.397183176237971e-05 -0.0 -0.0 0.0" REF_cohesion_energy=7.043279541614538 pbc="T T T" -Ce -0.12992029 -3.47996924 0.12992029 0.00000000 -0.00000000 0.00000000 -Au -1.42833454 -1.42833359 -1.92171536 -0.00000051 -0.00000051 0.00000051 -Au -0.31165103 -0.31165008 0.31165103 0.00000051 0.00000051 -0.00000051 -3 -Lattice="-2.676739134 0.0 -2.676739134 2.676739134 -2.676739134 -0.0 -3.926764911 -3.926764911 3.926764911" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.471285815914 REF_stress="0.00016251389789030294 0.00016251389789030294 0.00016251389789030294 -7.98797125223523e-05 -7.98797125223523e-05 7.98797125223523e-05" REF_cohesion_energy=-14.701387023013922 pbc="T T T" -Y -0.20513700 -0.20513700 0.20513700 -0.03886660 -0.03886660 0.03886660 -Y -1.52046117 -4.19720030 1.52046117 0.03886660 0.03886660 -0.03886660 -Au -2.20116865 -2.20116865 -0.47557048 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.600145942 0.0 -2.600145942 0.0 -3.677163502 -0.0 -1.90898985 1.838581751 4.509135792" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.239233718381 REF_stress="0.00026902018125343936 0.00020658546341987663 0.00026902018125343936 0.0 -6.243471783356271e-05 -0.0" REF_cohesion_energy=-11.803605649780366 pbc="T T T" -Ca -2.13937447 0.00000000 2.13937447 0.00000000 0.00000000 -0.00000000 -Au -2.34483667 -1.83858175 -0.25530927 0.00115391 0.00000000 -0.00115391 -Au -0.02492241 0.00000000 0.02492241 -0.00115391 -0.00000000 0.00115391 -2 -Lattice="1.91455882 0.0 1.91455882 1.91455882 0.0 -1.91455882 0.0 4.316079288 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5603.540525631795 REF_stress="-0.00022311230049346675 -0.0001918949415766854 -0.00022311230049346675 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.91369293079515 pbc="T T T" -Mo 1.91455828 2.15803964 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="1.922102107 -0.0 1.922102107 1.922102107 -0.0 -1.922102107 -0.0 4.432460972 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3928.204497395362 REF_stress="-5.32531416815682e-05 4.6826038375172033e-05 -5.32531416815682e-05 0.0 -0.0 0.0" REF_cohesion_energy=-8.648455936352093 pbc="T T T" -P 1.92210156 2.21623011 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000054 -0.00000038 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.951650969 -9.28e-07 2.951651433 2.951651433 -2.951650969 -9.28e-07 3.935599304 0.983948799 -0.983947408" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11856.592926825928 REF_stress="5.968024498796436e-05 5.968024498796436e-05 5.968024498796436e-05 4.590788075997259e-06 4.590788075997259e-06 -4.590788075997259e-06" REF_cohesion_energy=-8.864884842227184 pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 4.91945085 -0.98385155 0.98385155 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="2.522444893 -0.0 2.522444893 2.522444893 0.0 -2.522444893 -0.0 3.567275966 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4757.823325661669 REF_stress="0.0001900586263462865 0.0001900586263462865 0.0001900586263462865 -0.0 -0.0 0.0" REF_cohesion_energy=-7.504468245168937 pbc="T T T" -Ca 2.52244418 1.78363798 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.592455651 -0.0 -2.592455651 -0.0 -3.66628946 -0.0 -4.21736813 1.83314473 6.809823781" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13885.228833823538 REF_stress="-0.0032668047948796494 0.003915942228825661 -0.0032668047948796494 -0.0 0.0071836651813205095 0.0" REF_cohesion_energy=-6.867589942638006 pbc="T T T" -Au -3.13409207 -1.83314473 0.54163838 -0.00000000 -0.00000000 0.00000000 -I -4.92229229 -1.83314473 2.32983859 0.00778710 0.00000000 -0.00778710 -I -5.56325999 0.00000000 5.56326195 -0.00778710 0.00000000 0.00778710 -3 -Lattice="2.257122077 0.0 2.257122077 2.257122077 0.0 -2.257122077 -2.257122077 6.340262805 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4640.638047721317 REF_stress="0.00026902018125343936 0.0001368054846647183 0.00026902018125343936 0.0 0.0 -0.0" REF_cohesion_energy=-6.88140172637668 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.25712208 1.61062227 0.00000000 0.00000000 -0.00564717 -0.00000000 -Cl 0.00000000 4.72964054 0.00000000 -0.00000000 0.00564717 0.00000000 -3 -Lattice="-1.998819499 0.0 -1.998819499 1.998819499 -1.998819499 0.0 -3.832537173 -3.832537173 3.832537173" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.010099863415 REF_stress="0.0003039101706310185 0.0003039101706310185 0.0003039101706310185 8.722497344394792e-05 8.722497344394792e-05 -8.722497344394792e-05" REF_cohesion_energy=-12.2705284990152 pbc="T T T" -Cu -1.88875171 -3.88757064 1.88875171 0.00000000 -0.00000000 -0.00000000 -Au -2.01554144 -2.01554088 0.01672194 0.00328561 0.00328561 -0.00328561 -Au -3.76078147 -3.76078091 3.76078147 -0.00328561 -0.00328561 0.00328561 -3 -Lattice="1.95142095 0.0 1.95142095 1.95142095 -0.0 -1.95142095 -1.95142095 5.930996058 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.690028882147 REF_stress="0.00028003807263583276 -0.00026259307794704317 0.00028003807263583276 0.0 -0.0 -0.0" REF_cohesion_energy=-22.602834948645977 pbc="T T T" -Ir 1.95142040 2.09319765 0.00000000 -0.00000000 -0.00166016 0.00000000 -Ir -0.00000055 3.83779841 0.00000000 0.00000000 0.00166016 -0.00000000 -Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.629165789 1.05e-07 2.629165757 2.629165789 1.05e-07 -2.629165757 -2.62916591 4.300477516 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.729576320991 REF_stress="-9.457023436554353e-05 -0.00015241416412310898 -9.457023436554353e-05 0.0 0.0 0.0" REF_cohesion_energy=-10.06472647128976 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 2.62916575 1.46444654 0.00000000 0.00000000 -0.00100273 -0.00000000 -Au -0.00000008 2.83603119 0.00000000 -0.00000000 0.00100273 0.00000000 -3 -Lattice="1.938021711 -0.0 1.938021711 1.938021711 0.0 -1.938021711 -1.938021711 5.075904632 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.4154304980775 REF_stress="4.1317092683975326e-05 0.00025892044748624537 4.1317092683975326e-05 0.0 0.0 -0.0" REF_cohesion_energy=-9.894995880282295 pbc="T T T" -H 0.00000000 3.38393587 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.93802171 4.77925927 0.00000000 0.00000000 0.00025942 0.00000000 -Au 1.93802171 1.98861248 0.00000000 -0.00000000 -0.00025942 -0.00000000 -3 -Lattice="-1.974348748 -0.0 -1.974348748 1.974348748 -1.974348748 0.0 -3.803184216 -3.803184216 3.803184216" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.256082305545 REF_stress="9.181576151994517e-05 9.181576151994517e-05 9.181576151994517e-05 7.528892444635504e-05 7.528892444635504e-05 -7.528892444635504e-05" REF_cohesion_energy=-14.48392761044488 pbc="T T T" -Co -1.87734017 -3.85168836 1.87734045 0.00000000 -0.00000000 -0.00000000 -Au -1.99562972 -1.99562916 0.02128125 -0.01389810 -0.01389810 0.01389810 -Au -1.75905063 -5.70774756 3.73339965 0.01389810 0.01389810 -0.01389810 -3 -Lattice="-1.980706674 -0.0 -1.980706674 -0.0 -3.94194263 0.0 -2.034235362 1.970971315 4.014942036" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.440848206765 REF_stress="-4.5907880759972583e-05 -0.00020291283295907883 -4.5907880759972583e-05 0.0 0.00016251389789030294 -0.0" REF_cohesion_energy=-14.4219986221633 pbc="T T T" -Rh -2.01639265 0.00000000 2.01639265 0.00000000 -0.00000000 -0.00000000 -Au -2.01644878 -1.97097132 0.03574210 0.00404846 -0.00000000 -0.00404846 -Au -3.99704320 -1.97097132 2.01633653 -0.00404846 0.00000000 0.00404846 -3 -Lattice="2.719073624 -0.0 2.719073624 2.719073624 -0.0 -2.719073624 -2.719073624 5.479695425 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.33495653028 REF_stress="1.3772364227991774e-05 8.447050059834955e-05 1.3772364227991774e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-15.488701912379838 pbc="T T T" -La 2.71907285 1.67732863 0.00000000 0.00000000 0.00450689 0.00000000 -La -0.00000077 3.80236680 0.00000000 -0.00000000 -0.00450689 -0.00000000 -Au -0.00000077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.971937284 0.0 1.971937284 1.971937284 0.0 -1.971937284 -1.971937284 6.019543119 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.394306520815 REF_stress="-2.8462886071183002e-05 -5.50894569119671e-05 -2.8462886071183002e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-17.517898888914715 pbc="T T T" -Pt 1.97193673 2.04661208 0.00000000 -0.00000000 0.00595802 0.00000000 -Pt -0.00000056 3.97292763 0.00000000 0.00000000 -0.00595802 -0.00000000 -Au -1.97193784 6.01954142 0.00000000 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.006154211 0.0 -2.006154211 -0.0 -2.837091462 0.0 -2.87328212 1.418545731 4.879436331" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.874461325726 REF_stress="-0.00015333232173830844 0.00015333232173830844 -0.00015333232173830844 0.0 0.0003066646434766169 -0.0" REF_cohesion_energy=-13.824664598723757 pbc="T T T" -Ni -2.58423910 0.00000000 2.58423910 -0.00000000 0.00000000 0.00000000 -Au -2.39080599 -1.41854573 0.38465177 0.00298017 -0.00000000 -0.00298017 -Au -4.78382643 -1.41854573 2.77767222 -0.00298017 0.00000000 0.00298017 -2 -Lattice="2.948250156 -9.27e-07 2.94825062 2.94825062 -2.948250156 -9.27e-07 3.931047783 0.98279809 -0.9827967" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12372.443540778366 REF_stress="-0.00015057784889271008 -0.00015057784889271008 -0.00015057784889271008 2.7544728455983548e-06 2.7544728455983548e-06 -2.7544728455983548e-06" REF_cohesion_energy=-8.583537534066636 pbc="T T T" -Eu 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 4.91377428 -0.98272650 0.98272650 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.151678128 0.0 -2.151678128 0.0 -4.061481933 -0.0 -2.409992893 2.030740966 4.561671022" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7835.063197237555 REF_stress="-0.0003865443559989692 -0.00029197412163342563 -0.0003865443559989692 -0.0 -0.0003213551653198081 0.0" REF_cohesion_energy=-10.587393554254959 pbc="T T T" -Te -2.32388881 0.00000102 2.32388881 -0.00000000 -0.00000000 0.00000000 -Au -2.11328890 -2.03073995 -0.03838923 0.00109452 0.00000000 -0.00109452 -Au -0.12449582 0.00000102 0.12449582 -0.00109452 -0.00000000 0.00109452 -3 -Lattice="-2.60500509 -0.0 -2.60500509 -0.0 -3.683937445 0.0 -1.923399762 1.841968722 4.528404852" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.391905139842 REF_stress="-0.00012303312043672652 0.00011844233236072926 -0.00012303312043672652 -0.0 0.00024239361041265527 0.0" REF_cohesion_energy=-13.415131243442374 pbc="T T T" -Eu -2.15060241 0.00000000 2.15060241 -0.00000000 0.00000000 0.00000000 -Au -2.35962426 -1.84196872 -0.24538083 -0.01964246 0.00000000 0.01964246 -Au -0.01818080 0.00000000 0.01818080 0.01964246 -0.00000000 -0.01964246 -3 -Lattice="-2.011021312 0.0 -2.011021312 0.0 -2.844016722 -0.0 -3.293452273 1.422008361 5.304473585" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.00011752417474552982 -0.0001368054846647183 -0.00011752417474552982 -0.0 -2.0199467534387938e-05 -0.0" REF_cohesion_energy=-12.578773373358672 pbc="T T T" -P -2.86597556 0.00000000 2.86597556 0.00000000 0.00000000 -0.00000000 -Au -2.49063825 -1.42200836 0.47961694 0.00087675 0.00000000 -0.00087675 -Au -5.25233418 -1.42200836 3.24131287 -0.00087675 -0.00000000 0.00087675 -2 -Lattice="2.011942214 0.0 2.011942214 2.011942214 -0.0 -2.011942214 -0.0 4.180611462 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8228.717221394432 REF_stress="-7.345260921595614e-06 1.5608679458390678e-05 -7.345260921595614e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.5142200672326 pbc="T T T" -Nb 2.01194165 2.09030573 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000057 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.06746293 0.0 -2.06746293 2.06746293 -2.06746293 0.0 -3.918316945 -3.918316945 3.918316945" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9097.73085105147 REF_stress="-6.059840260316382e-05 -6.059840260316382e-05 -6.059840260316382e-05 5.5089456911967096e-06 5.5089456911967096e-06 -5.5089456911967096e-06" REF_cohesion_energy=-15.484180305669724 pbc="T T T" -Ti -1.92305718 -3.99051953 1.92305718 0.00000000 -0.00000000 -0.00000000 -Au -2.03984064 -2.03984005 -0.02762229 -0.00039415 -0.00039415 0.00039415 -Au -3.87373665 -3.87373607 3.87373665 0.00039415 0.00039415 -0.00039415 -3 -Lattice="-1.843908869 -0.0 -1.843908869 -0.0 -4.252037059 0.0 -2.085823708 2.126018529 3.929732577" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.286627132292 REF_stress="-9.640654959594242e-05 0.00020658546341987663 -9.640654959594242e-05 -0.0 -5.876208737276491e-05 0.0" REF_cohesion_energy=-26.149732382392358 pbc="T T T" -Mo -3.92616428 -2.12601672 2.08225619 -0.00062066 0.00000000 0.00062066 -Mo -2.00875363 0.00000181 2.00875441 0.00062066 -0.00000000 -0.00062066 -Au -1.92454710 -2.12601672 0.08063902 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.540486723 0.0 -2.540486723 0.0 -3.592780476 -0.0 -2.895353915 1.796390238 5.435840638" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.571013485696 REF_stress="9.089760390474572e-05 -4.6826038375172033e-05 9.089760390474572e-05 -0.0 -0.00013864179989511721 -0.0" REF_cohesion_energy=-12.050022371397063 pbc="T T T" -Bi -2.83137312 -1.79639024 0.29088847 -0.01740611 -0.00000000 0.01740611 -Bi -5.26324123 -1.79639024 2.72275658 0.01740611 0.00000000 -0.01740611 -Au -2.77706381 0.00000000 2.77706589 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.998428639 -1e-08 -1.998428598 -3.3e-08 -3.287063318 3.1e-08 -2.457371467 1.643531716 4.455800093" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.111375191887 REF_stress="-4.0398935068775876e-05 -6.702550590955998e-05 -4.0398935068775876e-05 -0.0 5.50894569119671e-05 0.0" REF_cohesion_energy=-12.371803827487383 pbc="T T T" -Cu -2.30439113 -0.00000085 2.30439113 0.00000000 -0.00000000 -0.00000000 -Au -2.23935860 -1.64353253 0.24092998 0.00551347 -0.00000000 -0.00551347 -Au -4.36785233 -1.64353249 2.36942371 -0.00551347 0.00000000 0.00551347 -3 -Lattice="-2.008137633 -0.0 -2.008137633 2.008137633 -2.008137633 -0.0 -4.312906198 -4.312906198 4.312906198" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12718.51053533892 REF_stress="0.0001634320555055024 0.0001634320555055024 0.0001634320555055024 -0.00017812257734869363 -0.00017812257734869363 0.00017812257734869363" REF_cohesion_energy=-24.22130333662244 pbc="T T T" -Nb -0.03166345 -2.03980023 -1.97647361 0.00117782 0.00117782 -0.00117782 -Nb -2.17422738 -4.18236416 2.17422795 -0.00117782 -0.00117782 0.00117782 -Au -2.10701423 -2.10701338 0.09887717 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.904484323 -0.0 -2.904484323 2.904484323 -2.904484323 0.0 -2.871281662 -2.871281662 2.871281662" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8761.507282081904 REF_stress="0.0010696536217073612 0.0010696536217073612 0.0010696536217073612 3.1217358916781356e-05 3.1217358916781356e-05 -3.1217358916781356e-05" REF_cohesion_energy=-12.913582914603467 pbc="T T T" -Sb -0.10224622 -3.00672972 -2.80223687 -0.12862046 -0.12862046 0.12862046 -Sb -0.84377957 -3.74826307 0.84378080 0.12862046 0.12862046 -0.12862046 -Au -1.92525506 -1.92525423 -0.97922804 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.533254691 0.0 2.533254691 2.533254691 0.0 -2.533254691 0.0 3.582572511 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10561.45512662641 REF_stress="-0.00012946022374312269 -0.00012946022374312269 -0.00012946022374312269 -0.0 0.0 0.0" REF_cohesion_energy=-10.120176711909153 pbc="T T T" -Pr 2.53325397 1.79128626 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.293501303 -0.0 -3.293501303 3.293501303 -3.293501303 -0.0 -1.914554997 -1.914554997 1.914554997" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.021477071323 REF_stress="4.3153407914374227e-05 4.3153407914374227e-05 4.3153407914374227e-05 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-14.96137169672329 pbc="T T T" -Y -0.17853623 -3.47203660 0.17853623 0.00000000 -0.00000000 0.00000000 -Au -1.41692636 -1.41692543 -1.87657494 0.00000077 0.00000077 -0.00000077 -Au -0.31909240 -0.31909147 0.31909240 -0.00000077 -0.00000077 0.00000077 -3 -Lattice="2.001431771 -0.0 2.001431771 2.001431771 -0.0 -2.001431771 -2.001431771 5.508071143 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.874529762355 REF_stress="-7.804339729195339e-05 -6.794366352475943e-05 -7.804339729195339e-05 0.0 0.0 0.0" REF_cohesion_energy=-13.824733035353347 pbc="T T T" -Ni 0.00000000 3.67204704 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.00143177 5.37262157 0.00000000 0.00000000 0.00333961 -0.00000000 -Au 2.00143177 1.97147251 0.00000000 -0.00000000 -0.00333961 0.00000000 -2 -Lattice="2.036036487 0.0 2.036036487 2.036036487 -0.0 -2.036036487 0.0 2.879388587 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4294.708701401816 REF_stress="8.263418536795065e-05 8.079787013755175e-05 8.263418536795065e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.632535013246525 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 2.03603649 1.43969429 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.853471141 -0.0 1.853471141 1.853471141 -0.0 -1.853471141 -1.853471141 11.251261728 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4915.303133209494 REF_stress="4.774419599037149e-05 -0.0004884598512861083 4.774419599037149e-05 0.0 -0.0 0.0" REF_cohesion_energy=-10.32407559033436 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Se 1.85347114 3.12062436 0.00000000 0.00000000 0.08995930 -0.00000000 -Se 0.00000000 8.13063736 0.00000000 -0.00000000 -0.08995930 0.00000000 -3 -Lattice="-2.491279815 0.0 -2.491279815 0.0 -3.523201693 -0.0 -1.816203318 1.761600847 4.307483133" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9012.13945157458 REF_stress="0.00016618652835110077 -7.528892444635504e-05 0.00016618652835110077 -0.0 -0.00024147545279745578 0.0" REF_cohesion_energy=-17.376016041778712 pbc="T T T" -Hf -2.04122835 0.00000000 2.04122835 -0.00000000 -0.00000000 0.00000000 -Au -2.25969825 -1.76160085 -0.23158156 0.00862014 0.00000000 -0.00862014 -Au -0.00655513 0.00000000 0.00655513 -0.00862014 -0.00000000 0.00862014 -3 -Lattice="-1.930150855 0.0 -1.930150855 -0.0 -3.559855955 0.0 -1.933925513 1.779927978 3.864076368" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9464.013232210473 REF_stress="5.32531416815682e-05 -0.0002506570289494503 5.32531416815682e-05 0.0 -0.00020107651772867995 0.0" REF_cohesion_energy=-12.884401437971974 pbc="T T T" -Cu -3.81451017 -1.77992798 1.88435986 0.00144625 -0.00000000 -0.00144625 -Cu -1.98223276 0.00000000 1.98223331 -0.00144625 0.00000000 0.00144625 -Au -1.93140871 -1.77992798 0.00125840 -0.00000000 0.00000000 0.00000000 -2 -Lattice="1.943578436 -0.0 1.943578436 1.943578436 0.0 -1.943578436 0.0 2.748634973 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3752.3367566590914 REF_stress="9.181576151994517e-06 8.263418536795066e-06 9.181576151994517e-06 -0.0 0.0 -0.0" REF_cohesion_energy=-5.933092693396247 pbc="T T T" -H 1.94357789 1.37431749 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.997100829 0.0 1.997100829 1.997100829 -0.0 -1.997100829 -1.997100829 5.814229864 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.611386417144 REF_stress="-0.00028279254548143116 -0.00019281309919188483 -0.00028279254548143116 0.0 -0.0 -0.0" REF_cohesion_energy=-27.493201683444568 pbc="T T T" -Re 1.99710026 2.08521544 0.00000000 -0.00000000 -0.00029439 0.00000000 -Re -0.00000056 3.72901442 0.00000000 0.00000000 0.00029439 -0.00000000 -Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.421674682 -0.0 -2.421674682 0.0 -3.424775691 -0.0 -1.797760815 1.712387846 4.219435498" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7801.733931679979 REF_stress="-0.00023504834949105964 -2.8462886071183002e-05 -0.00023504834949105964 0.0 0.00020658546341987663 -0.0" REF_cohesion_energy=-11.078672126578567 pbc="T T T" -Au -2.22040254 -1.71238785 -0.20127145 -0.01135991 -0.00000000 0.01135991 -Au -4.21273428 -1.71238785 1.79106028 0.01135991 0.00000000 -0.01135991 -S -2.00573107 0.00000000 2.00573175 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.855337314 -8.97e-07 2.855337763 2.855337763 -2.855337314 -8.97e-07 3.807116796 0.95177993 -0.951778584" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4097.744216799832 REF_stress="2.7544728455983548e-06 2.7544728455983548e-06 2.7544728455983548e-06 -0.0 -0.0 0.0" REF_cohesion_energy=-7.385183768632487 pbc="T T T" -Te 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.75889594 -0.95177914 0.95177914 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-3.306027752 0.0 -3.306027752 3.306027752 -3.306027752 0.0 -1.876002476 -1.876002476 1.876002476" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.17429323178 REF_stress="0.0002543296594102481 0.0002543296594102481 0.0002543296594102481 0.00011385154428473201 0.00011385154428473201 -0.00011385154428473201" REF_cohesion_energy=-12.506799892576964 pbc="T T T" -Er -0.14865798 -3.45468480 0.14865798 -0.00019000 -0.00019000 0.00019000 -Au -1.41467511 -1.41467417 -1.89135264 0.00009385 0.00009385 -0.00009385 -Au -0.31266538 -0.31266445 0.31266538 0.00009590 0.00009590 -0.00009590 -3 -Lattice="1.972357315 -0.0 1.972357315 1.972357315 0.0 -1.972357315 -1.972357315 5.646650257 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.37869203925 REF_stress="-0.00025983860510144484 -0.00018179520780949143 -0.00025983860510144484 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.606537344150638 pbc="T T T" -Co 0.00000000 3.76443350 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.97235732 5.51138921 0.00000000 -0.00000000 -0.02523204 -0.00000000 -Au 1.97235732 2.01747780 0.00000000 0.00000000 0.02523204 0.00000000 -3 -Lattice="1.972998927 0.0 1.972998927 1.972998927 0.0 -1.972998927 -1.972998927 6.07008859 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10426.512284211973 REF_stress="-0.00024147545279745578 -3.672630460797807e-05 -0.00024147545279745578 -0.0 0.0 -0.0" REF_cohesion_energy=-14.493434627371244 pbc="T T T" -Rh 0.00000000 4.04672554 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.97299893 6.01535762 0.00000000 0.00000000 -0.02857935 -0.00000000 -Au 1.97299893 2.07809347 0.00000000 -0.00000000 0.02857935 0.00000000 -3 -Lattice="-2.081332577 0.0 -2.081332577 2.081332577 -2.081332577 0.0 -2.85261744 -2.85261744 2.85261744" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.865408826232 REF_stress="-0.00020933993626547502 -0.00020933993626547502 -0.00020933993626547502 0.0002901378064030267 0.0002901378064030267 -0.0002901378064030267" REF_cohesion_energy=-10.344974208436724 pbc="T T T" -H -1.20796674 -3.28929873 1.20796674 -0.00000000 0.00000000 0.00000000 -Au -1.84547239 -1.84547181 -0.23586018 -0.00165168 -0.00165168 0.00165168 -Au -2.65179367 -2.65179308 2.65179367 0.00165168 0.00165168 -0.00165168 -3 -Lattice="-2.41212025 6.55e-07 -2.412119596 2.41212025 -2.412119596 6.55e-07 -2.826353092 -2.826353092 2.826353092" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4046.2972926750303 REF_stress="0.006952289462290248 0.006952289462290248 0.006952289462290248 0.0007088176789339768 0.0007088176789339768 -0.0007088176789339768" REF_cohesion_energy=-14.866634259030434 pbc="T T T" -Si -2.79607281 -2.79607281 2.79607281 -0.09294049 -0.09294049 0.09294049 -Si -1.11047656 -3.52259615 1.11047721 0.09294049 0.09294049 -0.09294049 -Au -1.74615826 -1.74615761 -0.66596133 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-3.355496 -0.0 -3.355496 3.355496 -3.355496 0.0 -1.789525905 -1.789525905 1.789525905" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.404911793887 REF_stress="-0.0001101789138239342 -0.0001101789138239342 -0.0001101789138239342 -3.856261983837697e-05 -3.856261983837697e-05 3.856261983837697e-05" REF_cohesion_energy=-14.271751027286882 pbc="T T T" -Pm -0.07450909 -3.43000414 0.07450909 -0.00002674 -0.00002674 0.00002674 -Au -1.41675991 -1.41675896 -1.93873609 0.00000746 0.00000746 -0.00000746 -Au -0.29826109 -0.29826014 0.29826109 0.00001928 0.00001928 -0.00001928 -2 -Lattice="2.101466937 -0.0 2.101466937 2.101466937 -0.0 -2.101466937 0.0 6.78475095 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4241.980179057194 REF_stress="-3.764446222317752e-05 5.6925772142366004e-05 -3.764446222317752e-05 -0.0 0.0 0.0" REF_cohesion_energy=-1.9468814386236772 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Kr 2.10146694 3.39237548 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.855642214 0.0 -1.855642214 -0.0 -2.624271393 0.0 -2.28575958 1.312135696 4.141401793" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4280.4897646064255 REF_stress="-8.263418536795066e-06 3.029920130158191e-05 -8.263418536795066e-06 -0.0 3.856261983837697e-05 0.0" REF_cohesion_energy=-15.248485567965872 pbc="T T T" -Au -1.99901423 -1.31213570 0.14337254 -0.00000000 0.00000000 0.00000000 -N -3.44469008 -1.31213570 1.58904839 0.00072916 -0.00000000 -0.00072916 -N -2.83909795 0.00000000 2.83909848 -0.00072916 0.00000000 0.00072916 -3 -Lattice="-1.937746441 0.0 -1.937746441 -0.0 -2.740387298 0.0 -2.621161578 1.370193649 4.558908019" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7490.4154250558 REF_stress="0.00011476970189993147 -0.0001671046859663002 0.00011476970189993147 -0.0 -0.00028095623025103223 0.0" REF_cohesion_energy=-9.894990438005152 pbc="T T T" -H -2.39335617 0.00000000 2.39335617 -0.00000000 0.00000000 0.00000000 -Au -2.37563847 -1.37019365 0.43789203 0.00310512 -0.00000000 -0.00310512 -Au -4.34882030 -1.37019365 2.41107386 -0.00310512 0.00000000 0.00310512 -3 -Lattice="-2.035983936 0.0 -2.035983936 2.035983936 -2.035983936 0.0 -3.524449862 -3.524449862 3.524449862" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.926987060064 REF_stress="-0.00027269281171423716 -0.00027269281171423716 -0.00027269281171423716 2.9381043686382456e-05 2.9381043686382456e-05 -2.9381043686382456e-05" REF_cohesion_energy=-10.707902624333656 pbc="T T T" -Au -1.92304278 -1.92304278 -0.11294058 0.00447269 0.00447269 -0.00447269 -Au -5.49086856 -3.45488463 1.41890127 -0.00447269 -0.00447269 0.00447269 -F -1.67097174 -3.70695567 1.67097231 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.995790719 -0.0 -1.995790719 0.0 -4.097234133 -0.0 -1.978700651 2.048617067 3.97449137" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.659580866124 REF_stress="-3.9480777453576426e-05 0.00028371070309663056 -3.9480777453576426e-05 0.0 -0.00027636544217503496 -0.0" REF_cohesion_energy=-18.519059125925196 pbc="T T T" -W -1.98439696 -0.00000094 1.98439696 0.00000000 0.00000000 -0.00000000 -Au -2.01017208 -2.04861801 0.01438136 0.00384406 -0.00000000 -0.00384406 -Au -3.95441256 -2.04861801 1.95862184 -0.00384406 -0.00000000 0.00384406 -2 -Lattice="2.954558609 -9.29e-07 2.954559073 2.954559073 -2.954558609 -9.29e-07 3.939513844 0.984955699 -0.984954306" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.222687765365 REF_stress="-7.896155490715285e-05 -7.896155490715285e-05 -7.896155490715285e-05 8.263418536795066e-06 8.263418536795066e-06 -8.263418536795066e-06" REF_cohesion_energy=-9.206297650865963 pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 4.92431576 -0.98480192 0.98480192 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.719429382 0.0 -2.719429382 0.0 -3.845724146 -0.0 -2.511223852 1.922862073 5.230653234" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16029.334949727432 REF_stress="-0.0001762862621182947 -0.00014506890320151335 -0.0001762862621182947 -0.0 4.0398935068775876e-05 0.0" REF_cohesion_energy=-15.488695109532273 pbc="T T T" -La -0.10554806 0.00000000 0.10554806 0.00775728 0.00000000 -0.00775728 -La -2.47507785 0.00000000 2.47507785 -0.00775728 -0.00000000 0.00775728 -Au -2.65002765 -1.92286207 -0.06940173 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-3.324592885 -0.0 -3.324592885 3.324592885 -3.324592885 0.0 -1.846323573 -1.846323573 1.846323573" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.174404624424 REF_stress="0.0003268641110110048 0.0003268641110110048 0.0003268641110110048 -8.263418536795066e-06 -8.263418536795066e-06 8.263418536795066e-06" REF_cohesion_energy=-13.025047448623809 pbc="T T T" -Tb -0.12268609 -3.44727804 0.12268609 0.00000000 -0.00000000 0.00000000 -Au -1.41592064 -1.41591970 -1.90867224 -0.00000129 -0.00000129 0.00000129 -Au -0.30772085 -0.30771991 0.30772085 0.00000129 0.00000129 -0.00000129 -3 -Lattice="-2.113450269 -0.0 -2.113450269 0.0 -2.988870048 -0.0 -5.393462015 1.494435024 7.506912284" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7979.930347952216 REF_stress="-0.00024973887133425085 -0.00025249334417984924 -0.00024973887133425085 0.0 -3.672630460797807e-06 -0.0" REF_cohesion_energy=-5.780279681545835 pbc="T T T" -Au -2.78462964 -1.49443502 0.67117997 -0.00469278 -0.00000000 0.00469278 -Au -0.42215545 0.00000000 0.42215605 0.00469278 0.00000000 -0.00469278 -Kr -4.30012356 0.00000000 4.30012415 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-3.351323566 0.0 -3.351323566 3.351323566 -3.351323566 0.0 -1.827211022 -1.827211022 1.827211022" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.394413950515 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 3.488998937757916e-05 3.488998937757916e-05 -3.488998937757916e-05" REF_cohesion_energy=-14.942693383913138 pbc="T T T" -Pr -0.10103433 -3.45235695 0.10103433 0.00000617 0.00000617 -0.00000617 -Au -1.42164408 -1.42164313 -1.92967948 -0.00000437 -0.00000437 0.00000437 -Au -0.30453690 -0.30453595 0.30453690 -0.00000180 -0.00000180 0.00000180 -2 -Lattice="2.03893302 0.0 2.03893302 2.03893302 -0.0 -2.03893302 0.0 2.883486241 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3979.859696771987 REF_stress="-0.00018546783827028926 -0.00018546783827028926 -0.00018546783827028926 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.772195836156698 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.03893302 1.44174312 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.553017488 -0.0 2.553017488 2.553017488 0.0 -2.553017488 0.0 3.610470071 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10206.087888146578 REF_stress="-1.3772364227991774e-05 -1.1017891382393419e-05 -1.3772364227991774e-05 -0.0 0.0 -0.0" REF_cohesion_energy=11.911185074020977 pbc="T T T" -Ce 2.55301677 1.80523504 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.903970003 0.0 -1.903970003 1.903970003 -1.903970003 0.0 -6.646167538 -6.646167538 6.646167538" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3887.681731897547 REF_stress="0.00019097678396148596 0.00019097678396148596 0.00019097678396148596 2.8462886071183002e-05 2.8462886071183002e-05 -2.8462886071183002e-05" REF_cohesion_energy=-3.4609202432388884 pbc="T T T" -Au -2.85004595 -2.85004595 0.94607649 0.00000000 -0.00000000 -0.00000000 -He -6.52785338 -6.52785338 6.52785392 0.00054019 0.00054019 -0.00054019 -He -3.91443606 -5.81840606 3.91443660 -0.00054019 -0.00054019 0.00054019 -2 -Lattice="2.518814686 -0.0 2.518814686 2.518814686 0.0 -2.518814686 -0.0 3.562162675 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.596855450183 REF_stress="-0.00026902018125343936 -0.00026902018125343936 -0.00026902018125343936 -0.0 -0.0 -0.0" REF_cohesion_energy=-9.580465335684494 pbc="T T T" -Pm 2.51881397 1.78108134 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.739012929 0.0 2.739012929 2.739012929 -0.0 -2.739012929 -2.739012929 6.980403455 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.874438389943 REF_stress="0.004280450802059844 0.001217476997754473 0.004280450802059844 0.0 0.0 0.0" REF_cohesion_energy=-8.973110185723272 pbc="T T T" -Sr 2.73901215 1.76799772 0.00000000 -0.00000000 0.26621819 -0.00000000 -Sr -0.00000077 5.21240573 0.00000000 0.00000000 -0.26621819 0.00000000 -Au -0.00000077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.947393899 -0.0 1.947393899 1.947393899 0.0 -1.947393899 -1.947393899 6.305739245 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10065.053767521678 REF_stress="7.345260921595614e-05 -0.00027636544217503496 7.345260921595614e-05 0.0 0.0 -0.0" REF_cohesion_energy=-18.819519176677204 pbc="T T T" -Re 0.00000000 4.20382580 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 1.94739390 6.22897959 0.00000000 0.00000000 -0.00012753 -0.00000000 -Au 1.94739390 2.17867202 0.00000000 -0.00000000 0.00012753 0.00000000 -3 -Lattice="-2.032840358 -0.0 -2.032840358 2.032840358 -2.032840358 0.0 -3.581966232 -3.581966232 3.581966232" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7682.66818575101 REF_stress="-4.1317092683975326e-05 -4.1317092683975326e-05 -4.1317092683975326e-05 -8.814313105914735e-05 -8.814313105914735e-05 8.814313105914735e-05" REF_cohesion_energy=-20.9300984097099 pbc="T T T" -V -5.51862459 -3.48578481 1.45294503 -0.00820748 -0.00820748 0.00820748 -V -1.80654507 -3.83938601 1.80654622 0.00820748 0.00820748 -0.00820748 -Au -1.87160172 -1.87160229 -0.16123749 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.788251304 0.0 -1.788251304 0.0 -7.018355171 -0.0 -3.854371674 3.509177586 5.642622978" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3886.1759696988643 REF_stress="7.712523967675394e-05 0.00011844233236072926 7.712523967675394e-05 0.0 -7.528892444635504e-05 -0.0" REF_cohesion_energy=-1.955158044556356 pbc="T T T" -Au -2.47695764 -3.50917814 0.68870684 -0.00000000 -0.00000000 0.00000000 -He -5.57955418 -3.50917814 3.79130338 0.00017252 -0.00000000 -0.00017252 -He -3.22873278 -0.00000056 3.22873328 -0.00017252 -0.00000000 0.00017252 -3 -Lattice="-2.799088398 0.0 -2.799088398 2.799088398 -2.799088398 0.0 -2.724330826 -2.724330826 2.724330826" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.450047632026 REF_stress="7.437076683115559e-05 7.437076683115559e-05 7.437076683115559e-05 -6.059840260316382e-05 -6.059840260316382e-05 6.059840260316382e-05" REF_cohesion_energy=-12.062023205826335 pbc="T T T" -Sn -0.88319227 -3.68227948 0.88319227 0.00000000 -0.00000000 0.00000000 -Au -1.82745054 -1.82744936 -0.97163785 -0.00916238 -0.00916238 0.00916238 -Au -0.01369157 -0.01369038 0.01369157 0.00916238 0.00916238 -0.00916238 -3 -Lattice="2.505021327 0.0 2.505021327 2.505021327 0.0 -2.505021327 -2.505021327 6.154781718 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.968173304487 REF_stress="-0.0004930506393621056 -0.0016049395113686415 -0.0004930506393621056 0.0 0.0 -0.0" REF_cohesion_energy=-15.198274511587442 pbc="T T T" -Y 2.50502062 1.73624912 0.00000000 -0.00000000 0.12251975 -0.00000000 -Y -0.00000071 4.41853260 0.00000000 0.00000000 -0.12251975 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.114506944 -0.0 2.114506944 2.114506944 -0.0 -2.114506944 -2.114506944 5.304293865 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13752.141397849235 REF_stress="6.151656021836326e-05 0.0002699383388686388 6.151656021836326e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-9.93949422683363 pbc="T T T" -Zn 0.00000000 3.53619610 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.11450694 5.18270307 0.00000000 -0.00000000 -0.00048388 0.00000000 -Au 2.11450694 1.88968913 0.00000000 0.00000000 0.00048388 -0.00000000 -2 -Lattice="1.920574212 0.0 1.920574212 1.920574212 -1.920574212 0.0 3.750463804 1.829889592 -1.829889592" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8184.761774788603 REF_stress="-6.059840260316382e-05 -6.059840260316382e-05 -6.059840260316382e-05 -0.00018454968065508977 -0.00018454968065508977 0.00018454968065508977" REF_cohesion_energy=-11.450342372703744 pbc="T T T" -Fe 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 3.79580611 -0.04534231 0.04534231 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.271040831 0.0 -2.271040831 -0.0 -3.211736752 0.0 -2.944278765 1.605868376 5.215319596" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.83296514701 REF_stress="-8.722497344394792e-05 9.457023436554353e-05 -8.722497344394792e-05 0.0 0.00018179520780949143 -0.0" REF_cohesion_energy=-20.65640603771044 pbc="T T T" -Hf -0.03908027 0.00000000 0.03908027 0.00182548 -0.00000000 -0.00182548 -Hf -2.68078628 0.00000000 2.68078628 -0.00182548 0.00000000 0.00182548 -Au -2.49545369 -1.60586838 0.22441286 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.014259516 0.0 -2.014259516 0.0 -4.102082085 -0.0 -2.041152356 2.051041043 4.055411872" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.034587849881 REF_stress="7.98797125223523e-05 -0.00020107651772867995 7.98797125223523e-05 -0.0 9.181576151994517e-07 0.0" REF_cohesion_energy=-11.242188400381565 pbc="T T T" -Ag -2.03218751 0.00000000 2.03218751 -0.00000000 -0.00000000 0.00000000 -Au -2.02636074 -2.05104104 0.01210123 0.00227594 0.00000000 -0.00227594 -Au -4.05227379 -2.05104104 2.03801427 -0.00227594 -0.00000000 0.00227594 -2 -Lattice="2.119979321 0.0 2.119979321 2.119979321 -2.119979321 -0.0 4.114847905 1.994868583 -1.994868583" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5392.967157609873 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 1.2854206612792324e-05 1.2854206612792324e-05 -1.2854206612792324e-05" REF_cohesion_energy=-5.329105973272817 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 4.17740327 -0.06255537 0.06255537 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.374249626 -0.0 2.374249626 2.374249626 -0.0 -2.374249626 0.0 3.357695776 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5273.1615953792125 REF_stress="-5.049866883596985e-05 -5.049866883596985e-05 -5.049866883596985e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.514930498512513 pbc="T T T" -Hf 2.37424895 1.67884789 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.962369385 0.0 -1.962369385 1.962369385 -1.962369385 -0.0 -4.17605372 -4.17605372 4.17605372" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.740495536861 REF_stress="-0.00018730415350068813 -0.00018730415350068813 -0.00018730415350068813 0.00011844233236072926 0.00011844233236072926 -0.00011844233236072926" REF_cohesion_energy=-26.809764012760752 pbc="T T T" -W -6.14142745 -4.17905862 2.21668979 0.00672781 0.00672781 -0.00672781 -W -2.12690705 -4.08927699 2.12690816 -0.00672781 -0.00672781 0.00672781 -Au -2.04614039 -2.04614094 0.08377211 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.586780894 -0.0 -2.586780894 2.586780894 -2.586780894 -0.0 -3.115395067 -3.115395067 3.115395067" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21006.56870236516 REF_stress="0.00025341150179504865 0.00025341150179504865 0.00025341150179504865 -4.6826038375172033e-05 -4.6826038375172033e-05 4.6826038375172033e-05" REF_cohesion_energy=-12.965466528657998 pbc="T T T" -Eu 2.75435302 -2.41920730 -0.16757286 -0.01002190 -0.01002190 0.01002190 -Eu -1.38224196 -3.96902139 1.38224122 0.01002190 0.01002190 -0.01002190 -Au -1.90072536 -1.90072390 -0.68605627 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.613328401 0.0 -2.613328401 -0.0 -3.695849553 -0.0 -1.394995902 1.847924776 4.008324303" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.85221533892 REF_stress="0.00899427199849383 0.00017444994688789583 0.00899427199849383 -0.0 -0.008815231263529935 -0.0" REF_cohesion_energy=-10.74123633002091 pbc="T T T" -Ga -0.02771456 0.00000000 0.02771456 0.12047907 -0.00000000 -0.12047907 -Ga -1.77339128 0.00000000 1.77339128 -0.12047907 0.00000000 0.12047907 -Au -2.20721712 -1.84792478 -0.40611128 -0.00000000 0.00000000 0.00000000 -2 -Lattice="1.916783478 -0.0 1.916783478 1.916783478 0.0 -1.916783478 -0.0 4.211985294 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.097313749381 REF_stress="-0.00012946022374312269 -0.00013313285420392051 -0.00012946022374312269 -0.0 -0.0 -0.0" REF_cohesion_energy=-14.979836056480963 pbc="T T T" -Re 1.91678294 2.10599238 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000054 -0.00000027 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.503857118 -0.0 -2.503857118 0.0 -3.540988137 -0.0 -1.829403257 1.770494068 4.333260375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8826.744884256317 REF_stress="0.00012762390851272379 0.00028371070309663056 0.00012762390851272379 0.0 0.00015608679458390678 -0.0" REF_cohesion_energy=-17.412633923517205 pbc="T T T" -Zr -2.05422191 0.00000000 2.05422191 -0.00000000 -0.00000000 0.00000000 -Au -2.26907128 -1.77049407 -0.23478584 0.03030405 0.00000000 -0.03030405 -Au -0.00996929 0.00000000 0.00996929 -0.03030405 -0.00000000 0.03030405 -3 -Lattice="1.992474 0.0 1.992474 1.992474 0.0 -1.992474 -1.992474 5.540746087 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.719234947096 REF_stress="-8.263418536795066e-06 -2.9381043686382456e-05 -8.263418536795066e-06 -0.0 0.0 0.0" REF_cohesion_energy=-10.500150511365973 pbc="T T T" -Au 1.99247344 5.44942287 0.00000000 0.00000000 -0.00440044 0.00000000 -Au 1.99247344 1.93823667 0.00000000 -0.00000000 0.00440044 -0.00000000 -F -0.00000056 3.69382977 0.00000000 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.271918842 -0.0 -2.271918842 2.271918842 -2.271918842 -0.0 -3.948046076 -3.948046076 3.948046076" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.189166254142 REF_stress="-0.0001827133654246909 -0.0001827133654246909 -0.0001827133654246909 0.0003066646434766169 0.0003066646434766169 -0.0003066646434766169" REF_cohesion_energy=-20.01260714484215 pbc="T T T" -Hf -0.02521844 -0.02521844 0.02521844 -0.02992507 -0.02992507 0.02992507 -Hf -1.84950600 -4.12142484 1.84950600 0.02992507 0.02992507 -0.02992507 -Au -2.07332164 -2.07332164 -0.19859720 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.584105305 -0.0 2.584105305 2.584105305 0.0 -2.584105305 0.0 3.654476814 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8810.666480129921 REF_stress="0.00011660601713033036 0.00011660601713033036 0.00011660601713033036 -0.0 -0.0 -0.0" REF_cohesion_energy=-4.427472863420917 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -I 2.58410531 1.82723841 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.0200359 -0.0 -2.0200359 2.0200359 -2.0200359 0.0 -4.086765366 -4.086765366 4.086765366" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.767266034538 REF_stress="-5.6007614527166554e-05 -5.6007614527166554e-05 -5.6007614527166554e-05 6.977997875515833e-05 6.977997875515833e-05 -6.977997875515833e-05" REF_cohesion_energy=-10.532779091838165 pbc="T T T" -Ag -4.07838621 -4.07838621 4.07838621 0.00375330 0.00375330 -0.00375330 -Ag -2.05954410 -4.07958000 2.05954410 -0.00375330 -0.00375330 0.00375330 -Au -2.03560042 -2.03560042 0.01556452 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="1.916385061 0.0 1.916385061 1.916385061 -1.916385061 -0.0 3.863124839 1.946739778 -1.946739778" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6123.285409709722 REF_stress="3.029920130158191e-05 3.029920130158191e-05 3.029920130158191e-05 -3.672630460797807e-06 -3.672630460797807e-06 3.672630460797807e-06" REF_cohesion_energy=-12.527319046223056 pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 3.84794748 0.01517736 -0.01517736 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.980692011 -0.0 -1.980692011 1.980692011 -1.980692011 -0.0 -4.013360378 -4.013360378 4.013360378" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.415626318243 REF_stress="-8.906128867434682e-05 -8.906128867434682e-05 -8.906128867434682e-05 -2.570841322558465e-05 -2.570841322558465e-05 2.570841322558465e-05" REF_cohesion_energy=-18.2598552940417 pbc="T T T" -Os -2.01534292 -3.99603437 2.01534292 0.00000000 -0.00000000 0.00000000 -Au -2.02590649 -2.02590593 0.04521448 0.00141359 0.00141359 -0.00141359 -Au -3.98547135 -5.96616280 2.00477934 -0.00141359 -0.00141359 0.00141359 -3 -Lattice="-2.93694289 0.0 -2.93694289 2.93694289 -2.93694289 0.0 -3.833785978 -3.833785978 3.833785978" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.024812422206 REF_stress="-8.814313105914735e-05 -8.814313105914735e-05 -8.814313105914735e-05 -0.0005288587863548842 -0.0005288587863548842 0.0005288587863548842" REF_cohesion_energy=-9.503868241306009 pbc="T T T" -Ca -3.26353169 -0.32658963 -2.61035202 -0.06071557 -0.06071557 0.06071557 -Ca -1.25028503 -4.18722875 1.25028711 0.06071557 0.06071557 -0.06071557 -Au -2.25690836 -2.25690919 -0.68003245 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.986174062 0.0 -1.986174062 1.986174062 -1.986174062 0.0 -4.018160391 -4.018160391 4.018160391" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.95918445409 REF_stress="7.437076683115559e-05 7.437076683115559e-05 7.437076683115559e-05 7.345260921595614e-05 7.345260921595614e-05 -7.345260921595614e-05" REF_cohesion_energy=-16.740431509189875 pbc="T T T" -Ir -2.01671520 -4.00288842 2.01671520 0.00000000 -0.00000000 0.00000000 -Au -2.01929575 -2.01929491 0.03312169 0.00881966 0.00881966 -0.00881966 -Au -2.01413466 -5.98648194 4.00030872 -0.00881966 -0.00881966 0.00881966 -3 -Lattice="2.651975586 0.0 2.651975586 2.651975586 0.0 -2.651975586 -2.651975586 5.701101645 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.61784438894 REF_stress="5.6007614527166554e-05 -6.151656021836326e-05 5.6007614527166554e-05 0.0 0.0 0.0" REF_cohesion_energy=-9.116139579440642 pbc="T T T" -K 0.00000000 3.80073468 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.74688733 0.00000000 0.00000000 -0.00330412 -0.00000000 -Au 2.65197559 1.15348039 0.00000000 -0.00000000 0.00330412 0.00000000 -3 -Lattice="2.558875916 0.0 2.558875916 2.558875916 0.0 -2.558875916 -2.558875916 5.617224268 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27617.66540356215 REF_stress="-7.98797125223523e-05 0.00022403045810866622 -7.98797125223523e-05 0.0 0.0 0.0" REF_cohesion_energy=-10.680728840048687 pbc="T T T" -Er 2.55887519 1.59508775 0.00000000 0.00000000 -0.00942541 0.00000000 -Er -0.00000072 4.02213969 0.00000000 -0.00000000 0.00942541 -0.00000000 -Au -0.00000072 5.61722586 2.55887592 0.00000000 -0.00000000 0.00000000 -2 -Lattice="1.954072247 0.0 1.954072247 1.954072247 0.0 -1.954072247 -0.0 4.909344379 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.503423824223 REF_stress="2.66265708407841e-05 0.00012303312043672652 2.66265708407841e-05 -0.0 0.0 0.0" REF_cohesion_energy=-6.955509688593338 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.95407225 2.45467219 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.331623369 1.86e-07 -2.331623508 -7.5e-08 -3.859466281 -3.19e-07 -1.987376853 1.929732316 4.319001431" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.8752561625915 REF_stress="0.0001028336529023386 0.00029748306732462236 0.0001028336529023386 0.0 -0.0001065062833631364 -0.0" REF_cohesion_energy=-6.715923541491065 pbc="T T T" -Cd -0.01895150 -0.00000000 0.01895153 -0.01066211 -0.00000000 0.01066211 -Cd -2.08317440 -0.00000048 2.08317504 0.01066211 0.00000000 -0.01066211 -Au -2.21687468 -1.92973329 -0.11474863 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.50259636 0.0 -2.50259636 0.0 -3.539216746 0.0 -3.106029003 1.769608373 5.608625363" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6260.9686126322795 REF_stress="-0.00020658546341987663 -9.089760390474572e-05 -0.00020658546341987663 -0.0 0.00011568785951513091 0.0" REF_cohesion_energy=-15.198713839379707 pbc="T T T" -Y -0.21665282 0.00000000 0.21665298 -0.00845353 0.00000000 0.00845353 -Y -2.68823205 0.00000000 2.68823221 0.00845353 -0.00000000 -0.00845353 -Au -2.70374062 -1.76960837 0.20114441 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.59057093 0.0 -2.59057093 -0.0 -3.663628521 -0.0 -1.900058068 1.83181426 4.490628998" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18652.183636224836 REF_stress="-3.029920130158191e-05 2.7544728455983548e-06 -3.029920130158191e-05 0.0 3.305367414718026e-05 0.0" REF_cohesion_energy=-12.632998096636584 pbc="T T T" -Ho -2.13022952 0.00000000 2.13022952 -0.00000000 0.00000000 0.00000000 -Au -2.35144196 -1.83181426 -0.23912897 -0.00109863 -0.00000000 0.00109863 -Au -4.49958801 -1.83181426 1.90901708 0.00109863 0.00000000 -0.00109863 -3 -Lattice="-2.189296587 0.0 -2.189296587 2.189296587 -2.189296587 -0.0 -3.627157535 -3.627157535 3.627157535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.54585923707 REF_stress="-0.0001009973376719397 -0.0001009973376719397 -0.0001009973376719397 9.457023436554353e-05 9.457023436554353e-05 -9.457023436554353e-05" REF_cohesion_energy=-12.482340078571724 pbc="T T T" -Ge -1.68833852 -3.87763448 1.68833852 0.00000000 -0.00000000 0.00000000 -Au -1.97578800 -1.97578738 -0.21350859 -0.00356226 -0.00356226 0.00356226 -Au -3.59018563 -3.59018501 3.59018563 0.00356226 0.00356226 -0.00356226 -2 -Lattice="2.651248425 -8.33e-07 2.651248841 2.651248841 -2.651248425 -8.33e-07 3.53499699 0.883748982 -0.883747732" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7480.03235200763 REF_stress="-4.1317092683975326e-05 -4.1317092683975326e-05 -4.1317092683975326e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-7.418477177129716 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.41874713 -0.88375014 0.88375014 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.515772141 0.0 -2.515772141 0.0 -3.557781315 -0.0 -2.942241284 1.778890657 5.458013426" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-31017.91107671081 REF_stress="0.0003204370077046086 0.0003029920130158191 0.0003204370077046086 -0.0 -1.1017891382393419e-05 0.0" REF_cohesion_energy=-9.951637934707833 pbc="T T T" -Yb -0.22688347 0.00000000 0.22688347 -0.00417316 -0.00000000 0.00417316 -Yb -2.57320166 0.00000000 2.57320166 0.00417316 0.00000000 -0.00417316 -Au -2.65792864 -1.77889066 0.14215650 0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.505423523 0.0 2.505423523 2.505423523 -0.0 -2.505423523 -0.0 3.543229924 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12934.317705558748 REF_stress="-1.9281309919188485e-05 -1.5608679458390678e-05 -1.9281309919188485e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-8.725120975748723 pbc="T T T" -Gd 2.50542281 1.77161496 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="1.845853937 -0.0 1.845853937 1.845853937 -0.0 -1.845853937 -0.0 8.489143874 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3812.263890738469 REF_stress="-8.997944628954627e-05 0.00017995889257909253 -8.997944628954627e-05 0.0 -0.0 0.0" REF_cohesion_energy=-3.095099585264961 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -He 1.84585394 4.24457194 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.609328751 0.0 -2.609328751 2.609328751 -2.609328751 0.0 -1.940703257 -1.940703257 1.940703257" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5055.612006507624 REF_stress="0.00012211496282152709 0.00012211496282152709 0.00012211496282152709 4.498972314477313e-05 4.498972314477313e-05 -4.498972314477313e-05" REF_cohesion_energy=-9.5241495924638 pbc="T T T" -Au -1.51667743 -1.51667743 -1.09265059 0.00000000 -0.00000000 -0.00000000 -F -2.83459594 -0.22526719 -2.38406083 -0.00047283 -0.00047283 0.00047283 -F -0.19875891 -2.80808767 0.19875965 0.00047283 0.00047283 -0.00047283 -3 -Lattice="-1.95419955 -0.0 -1.95419955 -0.0 -3.955550221 0.0 -1.900735165 1.977775111 3.854934715" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.354337863756 REF_stress="0.00017904073496389307 0.00019648572965268266 0.00017904073496389307 -0.0 5.32531416815682e-05 0.0" REF_cohesion_energy=-9.052576931436306 pbc="T T T" -Li -0.03908646 0.00000000 0.03908646 0.00217824 -0.00000000 -0.00217824 -Li -1.87946962 0.00000000 1.87946962 -0.00217824 0.00000000 0.00217824 -Au -1.93637781 -1.97777511 -0.01782174 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.986444727 -0.0 -1.986444727 1.986444727 -1.986444727 0.0 -3.782485972 -3.782485972 3.782485972" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12143.693593107619 REF_stress="0.00023504834949105964 0.00023504834949105964 0.00023504834949105964 0.00014965969127751064 0.00014965969127751064 -0.00014965969127751064" REF_cohesion_energy=-13.64379638061655 pbc="T T T" -Ni -1.85950870 -3.84595287 1.85950870 0.00000000 -0.00000000 0.00000000 -Au -1.99319079 -1.99319023 0.00674606 -0.01274779 -0.01274779 0.01274779 -Au -3.71227134 -3.71227078 3.71227134 0.01274779 0.01274779 -0.01274779 -3 -Lattice="-1.962050887 0.0 -1.962050887 1.962050887 -1.962050887 0.0 -3.874285 -3.874285 3.874285" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.762044884808 REF_stress="0.00013588732704951885 0.00013588732704951885 0.00013588732704951885 0.0002607567627166443 0.0002607567627166443 -0.0002607567627166443" REF_cohesion_energy=-15.954823845107967 pbc="T T T" -Mn -1.92883875 -3.89088908 1.92883902 -0.00000000 0.00000000 0.00000000 -Au -2.01740132 -2.01740077 0.05535071 0.00274131 0.00274131 -0.00274131 -Au -3.80232706 -3.80232650 3.80232734 -0.00274131 -0.00274131 0.00274131 -3 -Lattice="2.107469222 -0.0 2.107469222 2.107469222 -0.0 -2.107469222 -2.107469222 5.59321043 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.21997050629 REF_stress="2.1117625149587388e-05 3.672630460797807e-05 2.1117625149587388e-05 0.0 0.0 -0.0" REF_cohesion_energy=-15.973299760489681 pbc="T T T" -Ti 0.00000000 3.72880736 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.10746922 5.51390100 0.00000000 -0.00000000 -0.00003240 0.00000000 -Au 2.10746922 1.94371372 0.00000000 0.00000000 0.00003240 -0.00000000 -2 -Lattice="1.961757795 -0.0 1.961757795 1.961757795 -1.961757795 0.0 3.946682755 1.98492496 -1.98492496" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6438.476822257693 REF_stress="0.00028187438786623164 0.00028187438786623164 0.00028187438786623164 -0.00020842177865027553 -0.00020842177865027553 0.00020842177865027553" REF_cohesion_energy=-14.437821885592712 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 3.93509917 0.01158358 -0.01158358 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.622402146 -0.0 -2.622402146 0.0 -3.708633769 -0.0 -1.742164452 1.854316884 4.364566598" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.729304071096 REF_stress="3.856261983837697e-05 -0.00028095623025103223 3.856261983837697e-05 -0.0 -0.0003195188500894092 0.0" REF_cohesion_energy=-10.064454221394044 pbc="T T T" -Tl -2.32898900 -1.85431688 -0.29341240 0.00000000 0.00000000 -0.00000000 -Au -4.34149543 -1.85431688 1.71909403 0.00650232 0.00000000 -0.00650232 -Au -2.05864702 0.00000000 2.05864776 -0.00650232 -0.00000000 0.00650232 -3 -Lattice="-2.490443812 -0.0 -2.490443812 2.490443812 -2.490443812 -0.0 -3.264690284 -3.264690284 3.264690284" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9011.069274242556 REF_stress="-0.00012762390851272379 -0.00012762390851272379 -0.00012762390851272379 2.4790255610385195e-05 2.4790255610385195e-05 -2.4790255610385195e-05" REF_cohesion_energy=-16.305838709755335 pbc="T T T" -Hf -1.34631180 -3.83675491 1.34631180 0.00000000 -0.00000000 0.00000000 -Au -1.95761049 -1.95760978 -0.53283332 0.00090477 0.00090477 -0.00090477 -Au -3.22545693 -3.22545622 3.22545693 -0.00090477 -0.00090477 0.00090477 -2 -Lattice="2.773680179 0.0 2.773680179 2.773680179 -0.0 -2.773680179 0.0 3.922588477 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9586.088751484254 REF_stress="2.9381043686382456e-05 3.1217358916781356e-05 2.9381043686382456e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-7.333223912753965 pbc="T T T" -Ba 2.77367939 1.96129424 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000078 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.268762234 -0.0 -2.268762234 2.268762234 -2.268762234 -0.0 -2.19836099 -2.19836099 2.19836099" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4280.373112805217 REF_stress="6.059840260316382e-05 6.059840260316382e-05 6.059840260316382e-05 -2.754472845598355e-05 -2.754472845598355e-05 2.754472845598355e-05" REF_cohesion_energy=-15.131833766757154 pbc="T T T" -Au -1.48904116 -1.48904116 -0.77972043 0.00000000 -0.00000000 -0.00000000 -N -0.19393473 -2.46269696 -2.07482686 -0.00006351 -0.00006351 0.00006351 -N -0.51538536 -2.78414759 0.51538600 0.00006351 0.00006351 -0.00006351 -3 -Lattice="-3.295316153 -0.0 -3.295316153 3.295316153 -3.295316153 -0.0 -1.887531475 -1.887531475 1.887531475" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.255577614775 REF_stress="7.253445160075668e-05 7.253445160075668e-05 7.253445160075668e-05 9.273391913514463e-05 9.273391913514463e-05 -9.273391913514463e-05" REF_cohesion_energy=-12.100702248571906 pbc="T T T" -Yb -0.15991695 -3.45523217 0.15991695 0.00000000 -0.00000000 0.00000000 -Au -1.41302865 -1.41302772 -1.88228750 -0.00000026 -0.00000026 0.00000026 -Au -0.31458993 -0.31458900 0.31458993 0.00000026 0.00000026 -0.00000026 -2 -Lattice="2.456510027 0.0 2.456510027 2.456510027 0.0 -2.456510027 -0.0 3.474031092 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4288.232800892854 REF_stress="-2.9381043686382456e-05 -2.9381043686382456e-05 -2.9381043686382456e-05 0.0 0.0 -0.0" REF_cohesion_energy=-4.72163876846389 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Br 2.45651003 1.73701555 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.035111191 -0.0 -2.035111191 -0.0 -2.878081873 0.0 -2.482566376 1.439040936 4.517677567" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7717.86840633346 REF_stress="0.00012854206612792322 -0.00014690521843191228 0.00012854206612792322 0.0 -0.0002754472845598355 -0.0" REF_cohesion_energy=-12.664134745530646 pbc="T T T" -Au -2.34588890 -1.43904094 0.31077828 0.00544842 -0.00000000 -0.00544842 -Au -4.35605130 -1.43904094 2.32094068 -0.00544842 0.00000000 0.00544842 -C -2.33341450 0.00000000 2.33341508 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.949385563 -0.0 -1.949385563 1.949385563 -1.949385563 -0.0 -3.935278122 -3.935278122 3.935278122" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.77965311239 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -0.00015884126742950514 -0.00015884126742950514 0.00015884126742950514" REF_cohesion_energy=-22.692459178888384 pbc="T T T" -Ir -5.83563991 -3.88625490 1.93686989 -0.00307247 -0.00307247 0.00307247 -Ir -2.02274550 -3.97213161 2.02274660 0.00307247 0.00307247 -0.00307247 -Au -1.96155364 -1.96155420 0.01216918 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.535995449 -0.0 -2.535995449 2.535995449 -2.535995449 -0.0 -3.244600959 -3.244600959 3.244600959" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19975.291280743382 REF_stress="-8.263418536795065e-05 -8.263418536795065e-05 -8.263418536795065e-05 2.754472845598355e-05 2.754472845598355e-05 -2.754472845598355e-05" REF_cohesion_energy=-13.951967428081844 pbc="T T T" -Sm 0.17152835 0.17152835 -0.17152835 0.00240347 0.00240347 -0.00240347 -Sm -1.48926478 -4.02526023 1.48926478 -0.00240347 -0.00240347 0.00240347 -Au -1.92686594 -1.92686594 -0.60912951 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-1.992465842 0.0 -1.992465842 -0.0 -2.817782349 -0.0 -2.921777195 1.408891174 4.914243037" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8134.71923426681 REF_stress="-1.3772364227991774e-05 -6.427103306396162e-06 -1.3772364227991774e-05 0.0 6.427103306396162e-06 0.0" REF_cohesion_energy=-10.500149831080307 pbc="T T T" -Au -2.36675286 -1.40889117 0.37428759 -0.00387825 0.00000000 0.00387825 -Au -4.84972533 -1.40889117 2.85726005 0.00387825 0.00000000 -0.00387825 -F -2.61200618 0.00000000 2.61200674 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.972872044 -9.34e-07 2.972872512 2.972872512 -2.972872044 -9.34e-07 3.963931731 0.991060154 -0.991058752" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10561.076311237228 REF_stress="0.00018454968065508977 0.00018454968065508977 0.00018454968065508977 1.652683707359013e-05 1.652683707359013e-05 -1.652683707359013e-05" REF_cohesion_energy=-9.741361322727244 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 4.95483814 -0.99090641 0.99090641 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.933277851 0.0 -1.933277851 1.933277851 -1.933277851 0.0 -6.256003695 -6.256003695 6.256003695" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7550.432128942651 REF_stress="8.17160277527512e-05 8.17160277527512e-05 8.17160277527512e-05 4.4071565529573677e-05 4.4071565529573677e-05 -4.4071565529573677e-05" REF_cohesion_energy=-7.14656713734621 pbc="T T T" -Au -2.44901225 -2.44901225 0.51573495 0.00012136 0.00012136 -0.00012136 -Au -0.28074640 -0.28074640 0.28074694 -0.00012136 -0.00012136 0.00012136 -He -3.52624225 -5.45952010 3.52624279 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.993979225 0.0 -1.993979225 -0.0 -2.81991247 0.0 -5.949436299 1.409956235 7.943415524" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.214914766394 REF_stress="1.2854206612792324e-05 1.4690521843191228e-05 1.2854206612792324e-05 -0.0 9.181576151994517e-07 0.0" REF_cohesion_energy=-6.255784268303614 pbc="T T T" -Ar -4.63095061 0.00000000 4.63095061 -0.00000000 0.00000000 0.00000000 -Au -2.88815512 -1.40995623 0.89417589 -0.00127938 0.00000000 0.00127938 -Au -0.42430980 0.00000000 0.42430980 0.00127938 -0.00000000 -0.00127938 -2 -Lattice="1.902824807 -0.0 1.902824807 1.902824807 -1.902824807 -0.0 5.601524151 3.698699344 -3.698699344" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3812.6263084116777 REF_stress="-8.997944628954627e-05 -8.997944628954627e-05 -8.997944628954627e-05 0.00013955995751031665 0.00013955995751031665 -0.00013955995751031665" REF_cohesion_energy=-3.457517258473672 pbc="T T T" -Au 4.70358683 0.89793695 -0.89793695 -0.00000000 0.00000000 0.00000000 -He -0.00000005 -0.00000032 0.00000032 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.510052602 0.0 2.510052602 2.510052602 0.0 -2.510052602 -2.510052602 4.138243211 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.627590397253 REF_stress="-0.00015700495219910624 -0.0003406364752389966 -0.00015700495219910624 -0.0 0.0 0.0" REF_cohesion_energy=-12.564071238753968 pbc="T T T" -Ge 0.00000000 2.75882820 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00462809 0.00000000 -0.00000000 0.00250425 -0.00000000 -Au 2.51005260 1.37478510 0.00000000 0.00000000 -0.00250425 0.00000000 -2 -Lattice="1.941344689 0.0 1.941344689 1.941344689 0.0 -1.941344689 -0.0 3.563536649 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7795.4009810059915 REF_stress="0.0001863859958854887 9.273391913514463e-05 0.0001863859958854887 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.74559696299093 pbc="T T T" -Co 1.94134414 1.78176806 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000055 -0.00000026 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.214460419 -0.0 -2.214460419 0.0 -3.131721669 -0.0 -2.701768727 1.565860834 4.916229146" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.218564321181 REF_stress="-0.00025341150179504865 -0.00019097678396148596 -0.00025341150179504865 0.0 6.243471783356271e-05 -0.0" REF_cohesion_energy=-15.223252055260673 pbc="T T T" -P -4.02434598 -1.56586083 1.80988619 0.00463236 0.00000000 -0.00463236 -P -3.43121431 0.00000000 3.43121493 -0.00463236 -0.00000000 0.00463236 -Au -2.37689578 -1.56586083 0.16243599 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.556998067 -0.0 -2.556998067 -0.0 -3.615975648 0.0 -2.706050895 1.807987824 5.263048962" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27617.66535199658 REF_stress="0.00029564675209422343 8.814313105914735e-05 0.00029564675209422343 -0.0 -0.00020658546341987663 0.0" REF_cohesion_energy=-10.680677274478512 pbc="T T T" -Er -0.19765041 0.00000000 0.19765061 -0.00752870 0.00000000 0.00752870 -Er -2.45871600 0.00000000 2.45871621 0.00752870 -0.00000000 -0.00752870 -Au -2.60668224 -1.80798782 0.04968438 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.485311213 -0.0 2.485311213 2.485311213 0.0 -2.485311213 -0.0 3.514719125 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16499.67279719424 REF_stress="0.00022862124618466345 0.00022311230049346675 0.00022862124618466345 0.0 0.0 0.0" REF_cohesion_energy=-7.985471872139897 pbc="T T T" -Tm 2.48531051 1.75735956 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.344522244 -0.0 -3.344522244 3.344522244 -3.344522244 -0.0 -1.810738432 -1.810738432 1.810738432" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.509641858926 REF_stress="0.00023137571903026182 0.00023137571903026182 0.00023137571903026182 2.1117625149587388e-05 2.1117625149587388e-05 -2.1117625149587388e-05" REF_cohesion_energy=-13.532867962525415 pbc="T T T" -Eu -0.09231892 -3.43684022 0.09231892 -0.00000000 0.00000000 0.00000000 -Au -1.41663350 -1.41663255 -1.92788875 -0.00000077 -0.00000077 0.00000077 -Au -0.30178816 -0.30178721 0.30178816 0.00000077 0.00000077 -0.00000077 -3 -Lattice="-2.054080766 0.0 -2.054080766 -0.0 -2.904909043 0.0 -2.387883361 1.452454522 4.441964127" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8032.87244183636 REF_stress="-0.0003066646434766169 -0.0001772044197334942 -0.0003066646434766169 0.0 0.00012946022374312269 0.0" REF_cohesion_energy=-11.679504795689354 pbc="T T T" -Au -2.27836876 -1.45245452 0.22428857 -0.01334891 0.00000000 0.01334891 -Au -4.32894424 -1.45245452 2.27486405 0.01334891 -0.00000000 -0.01334891 -O -2.27661612 0.00000000 2.27661670 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.262346388 -0.0 -2.262346388 2.262346388 -2.262346388 -0.0 -3.91096315 -3.91096315 3.91096315" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.064255400477 REF_stress="0.00030115569778542016 0.00030115569778542016 0.00030115569778542016 -5.417129929676765e-05 -5.417129929676765e-05 5.417129929676765e-05" REF_cohesion_energy=-8.05062851981711 pbc="T T T" -Mg -2.37563867 -0.11329292 -2.14905282 -0.00237030 -0.00237030 0.00237030 -Mg -1.73989908 -4.00224610 1.73990036 0.00237030 0.00237030 -0.00237030 -Au -2.05776887 -2.05776951 -0.20457623 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.412578551 -0.0 -2.412578551 -0.0 -3.41188474 -0.0 -1.777715352 1.70594237 4.190293903" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9098.605925890486 REF_stress="2.2035782764786838e-05 -0.00012762390851272379 2.2035782764786838e-05 0.0 -0.00015333232173830844 0.0" REF_cohesion_energy=-16.35925514468545 pbc="T T T" -Ti -1.98933653 0.00000000 1.98933653 -0.00000000 0.00000000 0.00000000 -Au -2.20965630 -1.70594237 -0.20292225 -0.00392068 -0.00000000 0.00392068 -Au -4.18159531 -1.70594237 1.76901676 0.00392068 0.00000000 -0.00392068 -2 -Lattice="2.026901964 -0.0 2.026901964 2.026901964 -2.026901964 0.0 4.026011741 1.999109777 -1.999109777" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5359.436422639692 REF_stress="-0.00011936048997592872 -0.00011936048997592872 -0.00011936048997592872 -4.590788075997259e-06 -4.590788075997259e-06 4.590788075997259e-06" REF_cohesion_energy=-11.306522545992266 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.03990783 -0.01389609 0.01389609 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.891424617 -0.0 -1.891424617 -0.0 -2.674893121 0.0 -2.827190443 1.33744656 4.71861506" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9481.226426011426 REF_stress="5.876208737276491e-05 -0.00029564675209422343 5.876208737276491e-05 0.0 -0.0003544088394669884 -0.0" REF_cohesion_energy=-21.96229588832648 pbc="T T T" -Mn -4.52821731 -1.33744656 2.63679350 0.00215587 -0.00000000 -0.00215587 -Mn -2.70566573 0.00000000 2.70566654 -0.00215587 0.00000000 0.00215587 -Au -2.20334630 -1.33744656 0.31192249 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.862298873 0.0 -1.862298873 1.862298873 -1.862298873 0.0 -3.689402836 -3.689402836 3.689402836" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9480.92624635145 REF_stress="8.5388658213549e-05 8.5388658213549e-05 8.5388658213549e-05 3.397183176237971e-05 3.397183176237971e-05 -3.397183176237971e-05" REF_cohesion_energy=-21.662116228349987 pbc="T T T" -Mn -3.57415594 -3.57415594 3.57415594 -0.00187562 -0.00187562 0.00187562 -Mn -1.95408304 -3.81638191 1.95408304 0.00187562 0.00187562 -0.00187562 -Au -1.85056751 -1.85056751 -0.01173136 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.053586577 -0.0 2.053586577 2.053586577 -0.0 -2.053586577 -2.053586577 4.833202523 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8032.8724680953455 REF_stress="0.00014874153366231118 0.00020474914818947773 0.00014874153366231118 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.679531054674953 pbc="T T T" -Au 2.05358600 4.67218678 0.00000000 -0.00000000 -0.00170181 0.00000000 -Au 2.05358600 1.77208170 0.00000000 0.00000000 0.00170181 -0.00000000 -O -0.00000058 3.22213424 0.00000000 0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.975956209 0.0 1.975956209 1.975956209 0.0 -1.975956209 -1.975956209 5.974643977 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.769129113398 REF_stress="-0.0002644293931774421 -0.0002681020236382399 -0.0002644293931774421 -0.0 -0.0 0.0" REF_cohesion_energy=-16.724929464597153 pbc="T T T" -V 0.00000000 3.98309609 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.97595621 5.85147562 0.00000000 -0.00000000 0.00154780 -0.00000000 -Au 1.97595621 2.11471657 0.00000000 0.00000000 -0.00154780 0.00000000 -2 -Lattice="1.935280208 0.0 1.935280208 1.935280208 -0.0 -1.935280208 -0.0 4.272061372 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5901.174220503463 REF_stress="1.744499468878958e-05 -7.528892444635504e-05 1.744499468878958e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.15046941536366 pbc="T T T" -W 1.93527966 2.13603123 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000055 0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.477740117 0.0 -2.477740117 0.0 -3.504053756 -0.0 -1.833598618 1.752026878 4.311338734" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8727.618800816783 REF_stress="0.00017353178927269637 -2.2953940379986292e-05 0.00017353178927269637 -0.0 -0.00019648572965268266 -0.0" REF_cohesion_energy=-15.190792103281638 pbc="T T T" -Sc -2.04831303 0.00000000 2.04831303 -0.00000000 0.00000000 0.00000000 -Au -2.28216069 -1.75202688 -0.19557943 0.00480796 0.00000000 -0.00480796 -Au -4.29220550 -1.75202688 1.81446538 -0.00480796 -0.00000000 0.00480796 -3 -Lattice="-2.339103795 0.0 -2.339103795 -0.0 -3.284419277 0.0 -3.142596695 1.642209639 5.48170049" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.7838975582745 REF_stress="0.00016618652835110077 -0.00020107651772867995 0.00016618652835110077 0.0 -3.672630460797807e-05 -0.0" REF_cohesion_energy=-9.895226178574376 pbc="T T T" -In -0.14490426 -0.00000006 0.14490426 0.00414076 -0.00000000 -0.00414076 -In -2.72986147 -0.00000006 2.72986147 -0.00414076 0.00000000 0.00414076 -Au -2.60693476 -1.64220970 0.26783097 -0.00000000 0.00000000 0.00000000 -2 -Lattice="1.979967072 -0.0 1.979967072 1.979967072 0.0 -1.979967072 0.0 4.573229882 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3984.7341763194822 REF_stress="0.00019648572965268266 0.00022311230049346675 0.00019648572965268266 -0.0 0.0 -0.0" REF_cohesion_energy=-8.422255407622288 pbc="T T T" -As 1.97996651 2.28661523 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000056 0.00000029 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="1.950936096 0.0 1.950936096 1.950936096 -1.950936096 -0.0 3.731581003 1.780644907 -1.780644907" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8405.626393764982 REF_stress="0.00013405101181911995 0.00013405101181911995 0.00013405101181911995 -2.754472845598355e-05 -2.754472845598355e-05 2.754472845598355e-05" REF_cohesion_energy=-9.693367690080777 pbc="T T T" -Ni 1.95093554 -1.95093554 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 3.81672605 -0.08514504 0.08514559 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.385235391 -0.0 -2.385235391 2.385235391 -2.385235391 -0.0 -3.861257811 -3.861257811 3.861257811" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6236.890561794644 REF_stress="-0.00025341150179504865 -0.00025341150179504865 -0.00025341150179504865 -8.263418536795066e-06 -8.263418536795066e-06 8.263418536795066e-06" REF_cohesion_energy=-14.384856323944405 pbc="T T T" -Sc -0.12340773 -2.50864245 -2.26182699 0.00125264 0.00125264 -0.00125264 -Sc -1.65568683 -4.04092155 1.65568751 -0.00125264 -0.00125264 0.00125264 -Au -2.08216498 -2.08216430 -0.30306974 0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.430516861 0.0 2.430516861 2.430516861 -0.0 -2.430516861 -0.0 3.568434432 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5900.350421027464 REF_stress="6.243471783356271e-05 -0.0002111762514958739 6.243471783356271e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-8.079167253364176 pbc="T T T" -Sn 2.43051617 1.78421756 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000069 0.00000035 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.928857483 -9.2e-07 2.928857944 2.928857944 -2.928857483 -9.2e-07 3.905050909 0.976193886 -0.976192505" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.281465772556 REF_stress="-0.0004976414274381028 -0.0004976414274381028 -0.0004976414274381028 -1.8363152303989035e-06 -1.8363152303989035e-06 1.8363152303989035e-06" REF_cohesion_energy=-7.847598296457363 pbc="T T T" -Ho 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 4.88138317 -0.97633226 0.97633226 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.960876416 -9.31e-07 2.960876881 2.960876881 -2.960876416 -9.31e-07 3.947943125 0.987067174 -0.987065778" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10953.132991650338 REF_stress="-0.00034889989377579167 -0.00034889989377579167 -0.00034889989377579167 1.4690521843191228e-05 1.4690521843191228e-05 -1.4690521843191228e-05" REF_cohesion_energy=-9.602123147938983 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 4.93484821 -0.98690509 0.98690509 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.939340581 -0.0 1.939340581 1.939340581 -0.0 -1.939340581 -1.939340581 5.84906124 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9639.484422946298 REF_stress="-9.273391913514463e-05 0.0002736109693294366 -9.273391913514463e-05 0.0 0.0 0.0" REF_cohesion_energy=-17.797035733397934 pbc="T T T" -Rh 1.93934003 2.05581162 0.00000000 -0.00000000 -0.00228982 0.00000000 -Rh -0.00000055 3.79325624 0.00000000 0.00000000 0.00228982 -0.00000000 -Au 3.87868061 0.00000331 0.00000000 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-1.861204975 -0.0 -1.861204975 0.0 -2.632141313 -0.0 -6.31661358 1.316070657 8.177818555" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5388.990051950186 REF_stress="-0.00013129653897352159 -0.0001827133654246909 -0.00013129653897352159 0.0 -5.049866883596985e-05 -0.0" REF_cohesion_energy=-3.0560431750864154 pbc="T T T" -Au -3.34634091 -1.31607066 1.48513647 -0.00000000 0.00000000 0.00000000 -Ne -4.99305938 0.00000000 4.99305991 -0.00104592 -0.00000000 0.00104592 -Ne -8.01623602 -1.31607066 6.15503157 0.00104592 0.00000000 -0.00104592 -2 -Lattice="2.016461888 0.0 2.016461888 2.016461888 -2.016461888 -0.0 3.051113875 1.034651987 -1.034651987" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3752.700629188939 REF_stress="-0.00012486943566712542 -0.00012486943566712542 -0.00012486943566712542 0.00013588732704951885 0.00013588732704951885 -0.00013588732704951885" REF_cohesion_energy=-6.29696522324366 pbc="T T T" -H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 3.54201883 -0.49090495 0.49090495 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.288310138 -7.19e-07 2.288310497 2.288310497 -2.288310138 -7.19e-07 3.051080346 0.762770568 -0.762769489" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3980.5320658491733 REF_stress="-8.263418536795066e-06 -8.263418536795066e-06 -8.263418536795066e-06 0.0 0.0 -0.0" REF_cohesion_energy=-9.444564913343129 pbc="T T T" -Au 3.81384984 -0.76276950 0.76276950 -0.00000000 0.00000000 0.00000000 -C -0.00000065 0.00000065 -0.00000065 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.333827381 -7.33e-07 2.333827748 2.333827748 -2.333827381 -7.33e-07 3.111769652 0.777942638 -0.777941538" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4295.250170525088 REF_stress="1.4690521843191228e-05 1.4690521843191228e-05 1.4690521843191228e-05 9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-8.174004136518306 pbc="T T T" -Au 3.88971173 -0.77794208 0.77794208 -0.00000000 -0.00000000 0.00000000 -O -0.00000066 0.00000066 -0.00000066 0.00000000 -0.00000000 0.00000000 -3 -Lattice="1.948561886 -0.0 1.948561886 1.948561886 -0.0 -1.948561886 -1.948561886 5.813120102 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.790818192729 REF_stress="0.00014231443035591501 0.00012395127805192599 0.00014231443035591501 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.362615124728109 pbc="T T T" -Fe 0.00000000 3.87541413 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.94856189 5.67321454 0.00000000 0.00000000 0.01661884 0.00000000 -Au 1.94856189 2.07761373 0.00000000 -0.00000000 -0.01661884 -0.00000000 -2 -Lattice="1.976603426 -0.0 1.976603426 1.976603426 0.0 -1.976603426 -0.0 3.477943211 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8405.79662573342 REF_stress="8.5388658213549e-05 0.00017169547404229747 8.5388658213549e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-9.86359965851807 pbc="T T T" -Ni 1.97660287 1.73897189 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000056 0.00000028 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.598164409 0.0 -2.598164409 -0.0 -3.674187948 0.0 -1.9075186 1.837093974 4.50568301" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.107147607494 REF_stress="-0.00020107651772867995 -0.00011476970189993147 -0.00020107651772867995 -0.0 9.181576151994517e-05 0.0" REF_cohesion_energy=-12.957790431693866 pbc="T T T" -Tb -2.13773424 0.00000000 2.13773424 0.00000000 -0.00000000 -0.00000000 -Au -2.35662790 -1.83709397 -0.24153650 -0.00073302 0.00000000 0.00073302 -Au -4.51700500 -1.83709397 1.91884059 0.00073302 -0.00000000 -0.00073302 -3 -Lattice="-2.001040865 -0.0 -2.001040865 2.001040865 -2.001040865 0.0 -4.060580196 -4.060580196 4.060580196" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9341.418205713166 REF_stress="-7.528892444635504e-05 -7.528892444635504e-05 -7.528892444635504e-05 6.151656021836326e-05 6.151656021836326e-05 -6.151656021836326e-05" REF_cohesion_energy=-18.674602360064455 pbc="T T T" -Mo -2.04003938 -4.04107968 2.04003938 0.00000000 -0.00000000 0.00000000 -Au -2.05040833 -2.05040776 0.04936746 -0.00006376 -0.00006376 0.00006376 -Au -6.03175216 -4.03071073 2.02967043 0.00006376 0.00006376 -0.00006376 -3 -Lattice="-2.477419544 0.0 -2.477419544 -0.0 -3.51977004 0.0 -1.587762144 1.75988502 4.065181688" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.14040940435 REF_stress="-0.00019740388726788213 0.00028279254548143116 -0.00019740388726788213 0.0 -0.0001028336529023386 -0.0" REF_cohesion_energy=-13.249924218200249 pbc="T T T" -Si -1.88431470 -0.00000133 1.88431470 0.00000000 -0.00000000 -0.00000000 -Au -2.17214534 -1.75988635 -0.30527420 -0.00057670 0.00000000 0.00057670 -Au -4.07390360 -1.75988635 1.59648406 0.00057670 -0.00000000 -0.00057670 -2 -Lattice="2.003885514 0.0 2.003885514 2.003885514 -2.003885514 -0.0 3.565174353 1.561288839 -1.561288839" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4396.490226783839 REF_stress="-9.640654959594242e-05 -9.640654959594242e-05 -9.640654959594242e-05 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-6.387913000208755 pbc="T T T" -Au 3.78647155 -0.22129835 0.22129835 0.00000000 0.00000000 0.00000000 -F -0.00000114 -0.00000001 0.00000001 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="2.514996524 -0.0 2.514996524 2.514996524 -0.0 -2.514996524 -0.0 3.556737674 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11856.966021429826 REF_stress="-0.00021943967003266895 -0.00022127598526306785 -0.00021943967003266895 -0.0 0.0 -0.0" REF_cohesion_energy=-9.237979446124882 pbc="T T T" -Sm 2.51499581 1.77836884 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.154526572 -0.0 2.154526572 2.154526572 0.0 -2.154526572 -2.154526572 5.728268723 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.146249346624 REF_stress="-8.079787013755175e-05 -3.397183176237971e-05 -8.079787013755175e-05 0.0 -0.0 0.0" REF_cohesion_energy=-9.391427057924375 pbc="T T T" -Cd 0.00000000 3.81884630 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00364225 0.00000000 0.00000000 -0.00302979 -0.00000000 -Au 2.15452657 1.90578163 0.00000000 -0.00000000 0.00302979 0.00000000 -3 -Lattice="-2.416711011 0.0 -2.416711011 0.0 -3.41774578 -0.0 -1.908311097 1.70887289 4.325022108" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614339763736 REF_stress="4.866235360557094e-05 0.00014139627274071558 4.866235360557094e-05 -0.0 9.273391913514463e-05 0.0" REF_cohesion_energy=-10.93237034525555 pbc="T T T" -Mg -2.07777705 0.00000000 2.07777705 0.00000000 0.00000000 -0.00000000 -Au -2.27897707 -1.70887289 -0.13773394 0.00438373 0.00000000 -0.00438373 -Au -4.29328804 -1.70887289 1.87657703 -0.00438373 -0.00000000 0.00438373 -3 -Lattice="-3.334854579 -0.0 -3.334854579 3.334854579 -3.334854579 0.0 -2.088878691 -2.088878691 2.088878691" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.31275637897 REF_stress="-0.00016802284358149967 -0.00016802284358149967 -0.00016802284358149967 -4.1317092683975326e-05 -4.1317092683975326e-05 4.1317092683975326e-05" REF_cohesion_energy=-15.214473091868058 pbc="T T T" -La -0.28096698 -3.61582061 0.28096698 -0.00000000 0.00000000 0.00000000 -Au -1.45976382 -1.45976288 -1.87509076 -0.00000129 -0.00000129 0.00000129 -Au 2.98670856 -3.68299966 0.34814602 0.00000129 0.00000129 -0.00000129 -2 -Lattice="2.497502607 -0.0 2.497502607 2.497502607 -2.497502607 -0.0 3.922816975 1.425314368 -1.425314368" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.273043482807 REF_stress="0.0002855470183270295 0.0002855470183270295 0.0002855470183270295 -1.744499468878958e-05 -1.744499468878958e-05 1.744499468878958e-05" REF_cohesion_energy=-12.057563802107325 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.45891109 -0.53609412 0.53609412 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-3.180646935 -0.0 -3.180646935 3.180646935 -3.180646935 -0.0 -2.061617212 -2.061617212 2.061617212" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9444.575129540275 REF_stress="-7.620708206155449e-05 -7.620708206155449e-05 -7.620708206155449e-05 0.00014782337604711171 0.00014782337604711171 -0.00014782337604711171" REF_cohesion_energy=-9.910279690573589 pbc="T T T" -Tl -1.74742083 -1.74742083 -1.43322520 -0.00000000 0.00000000 0.00000000 -Au -1.96344967 -1.96344967 1.96345057 -0.00299019 -0.00299019 0.00299019 -Au -0.41236227 -3.59300921 0.41236317 0.00299019 0.00299019 -0.00299019 -3 -Lattice="1.960678583 -0.0 1.960678583 1.960678583 0.0 -1.960678583 -1.960678583 7.241568587 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.487888085772 REF_stress="-0.00013864179989511721 -0.00012578759328232489 -0.00013864179989511721 -0.0 -0.0 0.0" REF_cohesion_energy=-12.980816914152456 pbc="T T T" -As 1.96067803 2.24475116 0.00000000 -0.00000000 0.00034504 0.00000000 -As -0.00000055 4.99681743 0.00000000 0.00000000 -0.00034504 -0.00000000 -Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.584881403 -8.12e-07 2.584881809 2.584881809 -2.584881403 -8.12e-07 3.446508685 0.861627688 -0.86162647" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4064.473247414424 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-7.934758513123597 pbc="T T T" -Au 4.30813522 -0.86162653 0.86162653 -0.00000000 -0.00000000 0.00000000 -S -0.00000073 0.00000073 -0.00000073 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.600077824 -0.0 -2.600077824 -0.0 -3.677074307 0.0 -1.918241288 1.838537154 4.518319113" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.878632876178 REF_stress="0.00020658546341987663 0.0002488207137190514 0.00020658546341987663 -0.0 4.6826038375172033e-05 0.0" REF_cohesion_energy=-13.169277641078224 pbc="T T T" -Gd -2.14552063 0.00000000 2.14552063 -0.00000000 0.00000000 0.00000000 -Au -2.35605625 -1.83853715 -0.24402158 -0.02198833 0.00000000 0.02198833 -Au -4.53506284 -1.83853715 1.93498502 0.02198833 -0.00000000 -0.02198833 -2 -Lattice="2.920960501 -9.18e-07 2.92096096 2.92096096 -2.920960501 -9.18e-07 3.894612374 0.973652332 -0.973650955" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.16694469749 REF_stress="-9.181576151994517e-06 -9.181576151994517e-06 -9.181576151994517e-06 -0.0 -0.0 0.0" REF_cohesion_energy=-7.79386305339176 pbc="T T T" -Pb 4.86826609 -0.97365372 0.97365372 0.00000000 0.00000000 -0.00000000 -Au -0.00000083 0.00000083 -0.00000083 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.001110081 -0.0 -2.001110081 2.001110081 -2.001110081 -0.0 -4.043979503 -4.043979503 4.043979503" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.78544673868 REF_stress="-0.00022127598526306785 -0.00022127598526306785 -0.00022127598526306785 -5.6007614527166554e-05 -5.6007614527166554e-05 5.6007614527166554e-05" REF_cohesion_energy=-14.67208694457986 pbc="T T T" -Pt -2.02895002 -4.03005953 2.02895002 0.00000000 -0.00000000 -0.00000000 -Au -2.02533003 -2.02532946 0.02421995 -0.00554304 -0.00554304 0.00554304 -Au -4.03368009 -4.03367952 4.03368009 0.00554304 0.00554304 -0.00554304 -3 -Lattice="2.63072652 0.0 2.63072652 2.63072652 -0.0 -2.63072652 -2.63072652 4.871746987 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16673.16647217357 REF_stress="-6.977997875515833e-05 1.5608679458390678e-05 -6.977997875515833e-05 -0.0 0.0 0.0" REF_cohesion_energy=28.71490361553151 pbc="T T T" -Ce 2.63072578 1.71357794 0.00000000 -0.00000000 0.00151258 -0.00000000 -Ce -0.00000074 3.15816905 0.00000000 0.00000000 -0.00151258 0.00000000 -Au -0.00000074 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.335297166 -0.0 -2.335297166 0.0 -3.302608894 -0.0 -2.881125284 1.651304447 5.21642245" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.522843741404 REF_stress="-3.856261983837697e-05 -6.151656021836326e-05 -3.856261983837697e-05 -0.0 -2.2953940379986292e-05 0.0" REF_cohesion_energy=-15.01713827070489 pbc="T T T" -Sc -0.14566111 0.00000000 0.14566121 -0.00061424 -0.00000000 0.00061424 -Sc -2.55352137 0.00000000 2.55352147 0.00061424 0.00000000 -0.00061424 -Au -2.51723982 -1.65130445 0.18194276 0.00000000 0.00000000 -0.00000000 -2 -Lattice="1.981949823 0.0 1.981949823 1.981949823 -1.981949823 -0.0 4.05102622 2.069076397 -2.069076397" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5901.198495370839 REF_stress="-0.00022403045810866622 -0.00022403045810866622 -0.00022403045810866622 -2.3872097995185745e-05 -2.3872097995185745e-05 2.3872097995185745e-05" REF_cohesion_energy=-15.174744282739084 pbc="T T T" -W 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 4.00746293 0.04356329 -0.04356329 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.815474517 -8.85e-07 2.815474959 2.815474959 -2.815474517 -8.85e-07 3.753966269 0.938492195 -0.938490868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4288.705411609255 REF_stress="-5.7843929757565454e-05 -5.7843929757565454e-05 -5.7843929757565454e-05 0.0 0.0 -0.0" REF_cohesion_energy=-5.194249484864486 pbc="T T T" -Au 4.69245708 -0.93849081 0.93849081 0.00000000 0.00000000 -0.00000000 -Br -0.00000080 0.00000080 -0.00000080 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.108323103 -0.0 2.108323103 2.108323103 -0.0 -2.108323103 -2.108323103 6.098624493 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.102533673484 REF_stress="0.0002203578276478684 -0.00019281309919188483 0.0002203578276478684 0.0 0.0 0.0" REF_cohesion_energy=-8.29561310288409 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.10832310 2.06982626 0.00000000 0.00000000 0.00283567 0.00000000 -Au 0.00000000 4.02879823 0.00000000 -0.00000000 -0.00283567 -0.00000000 -3 -Lattice="-1.96572746 0.0 -1.96572746 -0.0 -3.851611865 0.0 -1.976322504 1.925805932 3.942049964" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8680.339707349352 REF_stress="0.00026626570840784103 -0.0005086593188204962 0.00026626570840784103 0.0 0.0003029920130158191 -0.0" REF_cohesion_energy=-22.252513415851354 pbc="T T T" -Ir -3.90330063 -1.92580565 1.93757372 0.00549856 -0.00000000 -0.00549856 -Ir -2.01153993 0.00000029 2.01154048 -0.00549856 0.00000000 0.00549856 -Au -1.96925902 -1.92580565 0.00353212 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.065731631 6.35e-07 -2.065731236 1.73e-07 -2.921385411 7.25e-07 -6.550697336 1.460691224 8.616427184" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4883.684244899178 REF_stress="-0.00011293338666953257 -0.0002433117680278547 -0.00011293338666953257 0.0 -0.00012946022374312269 -0.0" REF_cohesion_energy=-2.1162958592985888 pbc="T T T" -Ar -8.60285303 -1.46059169 6.53726784 -0.00384920 -0.00002365 0.00381603 -Ar -5.06927916 -0.00010253 5.06913868 0.00384894 0.00002365 -0.00381577 -Au -3.56071935 -1.46069289 1.49499121 0.00000026 -0.00000000 -0.00000026 -3 -Lattice="-2.04865499 -0.0 -2.04865499 2.04865499 -2.04865499 -0.0 -4.073609682 -4.073609682 4.073609682" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.517643458961 REF_stress="-0.00013864179989511721 -0.00013864179989511721 -0.00013864179989511721 -0.0001083425985935353 -0.0001083425985935353 0.0001083425985935353" REF_cohesion_energy=-18.197871479662354 pbc="T T T" -Nb -2.03285586 -4.08151027 2.03285586 0.00000000 -0.00000000 -0.00000000 -Au -2.05847706 -2.05847648 0.00982207 0.00624804 0.00624804 -0.00624804 -Au -6.10454464 -4.05588907 2.00723466 -0.00624804 -0.00624804 0.00624804 -3 -Lattice="-1.868888545 -0.0 -1.868888545 1.868888545 -1.868888545 0.0 -3.602932442 -3.602932442 3.602932442" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.116492397741 REF_stress="0.00012027864759112817 0.00012027864759112817 0.00012027864759112817 -6.794366352475943e-05 -6.794366352475943e-05 6.794366352475943e-05" REF_cohesion_energy=-17.922494963841018 pbc="T T T" -Co -3.51117175 -3.51117175 3.51117175 -0.00354838 -0.00354838 0.00354838 -Co -1.87075263 -3.73964118 1.87075263 0.00354838 0.00354838 -0.00354838 -Au -1.82394024 -1.82394024 -0.04494830 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.206577283 0.0 -2.206577283 0.0 -3.120560302 -0.0 -2.034423643 1.560280151 4.241000925" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7683.058847888272 REF_stress="8.997944628954627e-05 -1.744499468878958e-05 8.997944628954627e-05 -0.0 -0.00010742444097833584 0.0" REF_cohesion_energy=-21.32076054697154 pbc="T T T" -V -4.12721600 -1.56028015 1.92063934 0.00590891 0.00000000 -0.00590891 -V -2.20559168 0.00000000 2.20559231 -0.00590891 -0.00000000 0.00590891 -Au -2.14919202 -1.56028015 -0.05738464 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-3.352463154 -0.0 -3.352463154 3.352463154 -3.352463154 -0.0 -1.792359873 -1.792359873 1.792359873" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.712810118244 REF_stress="-0.00017904073496389307 -0.00017904073496389307 -0.00017904073496389307 -3.672630460797807e-05 -3.672630460797807e-05 3.672630460797807e-05" REF_cohesion_energy=-13.86799748244266 pbc="T T T" -Sm -0.07741916 -3.42988136 0.07741963 0.00000000 -0.00000000 -0.00000000 -Au -1.41621477 -1.41621383 -1.93624791 -0.00000797 -0.00000797 0.00000797 -Au -0.29872682 -0.29872587 0.29872729 0.00000797 0.00000797 -0.00000797 -3 -Lattice="-2.733375583 0.0 -2.733375583 2.733375583 -2.733375583 0.0 -4.127660676 -4.127660676 4.127660676" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16028.89273807246 REF_stress="-0.00026626570840784103 -0.00026626570840784103 -0.00026626570840784103 1.0099733767193969e-05 1.0099733767193969e-05 -1.0099733767193969e-05" REF_cohesion_energy=-15.046483454560075 pbc="T T T" -La -0.17652105 -0.17652105 0.17652105 0.01038366 0.01038366 -0.01038366 -La -1.66412780 -4.39750338 1.66412780 -0.01038366 -0.01038366 0.01038366 -Au -2.28701222 -2.28701222 -0.44636336 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.95314719 -0.0 -2.95314719 2.95314719 -2.95314719 -0.0 -2.606647967 -2.606647967 2.606647967" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.788962337245 REF_stress="-7.712523967675394e-05 -7.712523967675394e-05 -7.712523967675394e-05 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-11.853310801945554 pbc="T T T" -Bi -1.85326535 -1.85326535 -1.09988100 -0.00000000 0.00000000 0.00000000 -Au 0.41086228 -5.49543210 2.54228574 -0.00121202 -0.00121202 0.00121202 -Au -0.81774658 -3.77089377 0.81774741 0.00121202 0.00121202 -0.00121202 -3 -Lattice="-2.541515789 -0.0 -2.541515789 2.541515789 -2.541515789 -0.0 -4.027933644 -4.027933644 4.027933644" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23346.87069529253 REF_stress="5.7843929757565454e-05 5.7843929757565454e-05 5.7843929757565454e-05 -1.3772364227991774e-05 -1.3772364227991774e-05 1.3772364227991774e-05" REF_cohesion_energy=-10.922292897230363 pbc="T T T" -Tb -0.15707926 -0.15707926 0.15707926 -0.00161491 -0.00161491 0.00161491 -Tb -1.68103898 -4.22255477 1.68103898 0.00161491 0.00161491 -0.00161491 -Au -2.18981702 -2.18981702 -0.35169877 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.51513237 -0.0 2.51513237 2.51513237 -0.0 -2.51513237 -2.51513237 5.941113337 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-31017.91105126817 REF_stress="0.00018454968065508977 0.0003176825348590103 0.00018454968065508977 0.0 -0.0 -0.0" REF_cohesion_energy=-9.951612492066488 pbc="T T T" -Yb 2.51513166 1.65974741 0.00000000 -0.00000000 -0.00693015 0.00000000 -Yb -0.00000071 4.28136593 0.00000000 0.00000000 0.00693015 -0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.068933691 -0.0 2.068933691 2.068933691 -0.0 -2.068933691 -0.0 2.925914062 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.7033096821015 REF_stress="-0.00023229387664546128 -0.00023229387664546128 -0.00023229387664546128 -0.0 0.0 -0.0" REF_cohesion_energy=-8.247567228421758 pbc="T T T" -Be 2.06893311 1.46295703 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000059 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.03232661 -0.0 -2.03232661 0.0 -3.904688964 -0.0 -1.906779496 1.952344482 3.939106107" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.676749730539 REF_stress="0.00012486943566712542 -0.0001652683707359013 0.00012486943566712542 0.0 -0.0002075036210350761 -0.0" REF_cohesion_energy=-16.632550081738373 pbc="T T T" -V -1.94862948 0.00000000 1.94862948 -0.00000000 -0.00000000 0.00000000 -Au -2.00823755 -1.95234448 -0.02408906 -0.00834991 -0.00000000 0.00834991 -Au -3.92134801 -1.95234448 1.88902140 0.00834991 0.00000000 -0.00834991 -3 -Lattice="2.440034874 0.0 2.440034874 2.440034874 0.0 -2.440034874 -2.440034874 5.982850314 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.56105363007 REF_stress="-0.0014314077220959453 -0.0017913255072541303 -0.0014314077220959453 0.0 0.0 0.0" REF_cohesion_energy=-15.202971389968297 pbc="T T T" -Lu 2.44003418 1.72432987 0.00000000 -0.00000000 0.01627148 0.00000000 -Lu -0.00000069 4.25852721 0.00000000 0.00000000 -0.01627148 -0.00000000 -Au 4.88006906 0.00000338 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.654901086 0.0 -2.654901086 -0.0 -3.755277465 0.0 -2.025062027 1.877638733 4.679963113" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17383.94782509576 REF_stress="0.004024284827419197 0.001898749948232466 0.004024284827419197 0.0 -0.002051164112355575 -0.0" REF_cohesion_energy=-15.394695918861544 pbc="T T T" -Pr -0.03427170 0.00000000 0.03427170 0.53792569 -0.00000000 -0.53792569 -Pr -2.20073625 0.00000000 2.20073625 -0.53792569 0.00000000 0.53792569 -Au -2.44495451 -1.87763873 -0.20994657 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-3.299345112 -0.0 -3.299345112 3.299345112 -3.299345112 -0.0 -1.991827611 -1.991827611 1.991827611" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.333001834213 REF_stress="8.079787013755175e-05 8.079787013755175e-05 8.079787013755175e-05 6.427103306396162e-06 6.427103306396162e-06 -6.427103306396162e-06" REF_cohesion_energy=-11.897373765612429 pbc="T T T" -Ca -0.22810474 -3.52744892 0.22810474 0.00000000 -0.00000000 0.00000000 -Au -1.43175432 -1.43175339 -1.86759079 -0.00000000 -0.00000000 0.00000000 -Au -0.33197266 -0.33197173 0.33197266 0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.689533464 0.0 2.689533464 2.689533464 0.0 -2.689533464 -2.689533464 6.066854682 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.019399588617 REF_stress="-0.00025341150179504865 -9.548839198074298e-05 -0.00025341150179504865 0.0 -0.0 0.0" REF_cohesion_energy=-8.948329547136382 pbc="T T T" -Cs 0.00000000 4.04456903 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.86608447 0.00000000 0.00000000 -0.00215896 -0.00000000 -Au 2.68953346 1.15619891 0.00000000 -0.00000000 0.00215896 0.00000000 -3 -Lattice="-2.624011895 0.0 -2.624011895 -0.0 -3.71091393 -0.0 -1.719353684 1.855456965 4.343365579" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.533001365231 REF_stress="0.00020015836011348046 0.00035073620900619054 0.00020015836011348046 -0.0 0.00015057784889271008 0.0" REF_cohesion_energy=-12.06099580343107 pbc="T T T" -Sb -2.02090667 0.00000000 2.02090667 -0.00000000 0.00000000 0.00000000 -Au -2.31770424 -1.85545696 -0.30630766 0.03574810 0.00000000 -0.03574810 -Au -0.00475542 0.00000000 0.00475542 -0.03574810 -0.00000000 0.03574810 -3 -Lattice="2.04776479 0.0 2.04776479 2.04776479 0.0 -2.04776479 -2.04776479 6.06654455 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11966.94085735023 REF_stress="0.00016435021312070184 0.00013772364227991775 0.00016435021312070184 0.0 0.0 0.0" REF_cohesion_energy=-18.621085370930814 pbc="T T T" -Nb 0.00000000 4.04436284 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.04776479 6.02015705 0.00000000 0.00000000 -0.00042603 0.00000000 -Au 2.04776479 2.06856863 0.00000000 -0.00000000 0.00042603 -0.00000000 -3 -Lattice="-2.336848372 0.0 -2.336848372 -0.0 -3.30469445 0.0 -1.77951896 1.652347225 4.116367332" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9861.05511842134 REF_stress="-9.916102244154078e-05 -3.580814699277862e-05 -9.916102244154078e-05 0.0 4.5907880759972583e-05 -0.0" REF_cohesion_energy=-16.180257105741475 pbc="T T T" -Cr -1.96529521 0.00000000 1.96529521 -0.00000000 0.00000000 0.00000000 -Au -2.17646681 -1.65234722 -0.16038156 0.00186379 -0.00000000 -0.00186379 -Au -4.09097199 -1.65234722 1.75412362 -0.00186379 0.00000000 0.00186379 -2 -Lattice="2.938476904 -9.23e-07 2.938477365 2.938477365 -2.938476904 -9.23e-07 3.917979543 0.979503101 -0.979501716" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13543.191265202824 REF_stress="0.0002341301918758602 0.0002341301918758602 0.0002341301918758602 -2.7544728455983548e-06 -2.7544728455983548e-06 2.7544728455983548e-06" REF_cohesion_energy=-8.158678679124932 pbc="T T T" -Tb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au 4.89746691 -0.97948736 0.97948736 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.563832536 -8.06e-07 2.563832939 2.563832939 -2.563832536 -8.06e-07 3.418443834 0.854611701 -0.854610493" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3928.7399585171906 REF_stress="4.4071565529573677e-05 4.4071565529573677e-05 4.4071565529573677e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-9.183917058180668 pbc="T T T" -P 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 4.27305465 -0.85461082 0.85461082 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.436355842 0.0 -2.436355842 0.0 -3.44553984 -0.0 -2.057138313 1.72276992 4.493494155" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.69651734687 REF_stress="-0.00014782337604711171 -0.0001101789138239342 -0.00014782337604711171 0.0 3.856261983837697e-05 -0.0" REF_cohesion_energy=-8.682890466209756 pbc="T T T" -Mg -0.07789443 0.00000000 0.07789443 0.00056127 0.00000000 -0.00056127 -Mg -2.10564880 0.00000000 2.10564880 -0.00056127 -0.00000000 0.00056127 -Au -2.30994954 -1.72276992 -0.12640631 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.061154059 -0.0 -2.061154059 2.061154059 -2.061154059 -0.0 -3.776055535 -3.776055535 3.776055535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13751.98356053009 REF_stress="9.089760390474572e-05 9.089760390474572e-05 9.089760390474572e-05 0.0001065062833631364 0.0001065062833631364 -0.0001065062833631364" REF_cohesion_energy=-9.781656907689467 pbc="T T T" -Zn -1.83032018 -3.89147337 1.83032018 0.00000000 -0.00000000 0.00000000 -Au -2.00890430 -2.00890343 -0.05224976 -0.00682268 -0.00682268 0.00682268 -Au -3.71289012 -3.71288925 3.71289012 0.00682268 0.00682268 -0.00682268 -2 -Lattice="2.30123842 0.0 2.30123842 2.30123842 0.0 -2.30123842 0.0 3.254441816 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4184.407983989091 REF_stress="5.6007614527166554e-05 5.6007614527166554e-05 5.6007614527166554e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.842785222710518 pbc="T T T" -Mg 2.30123777 1.62722091 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.524619302 0.0 2.524619302 2.524619302 0.0 -2.524619302 0.0 3.57044962 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10953.508491468456 REF_stress="-1.8363152303989035e-05 -1.744499468878958e-05 -1.8363152303989035e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-9.977622966056515 pbc="T T T" -Nd 2.52461859 1.78522481 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.559388675 0.0 2.559388675 2.559388675 -0.0 -2.559388675 -2.559388675 6.472328806 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.274401221524 REF_stress="0.0001579231098143057 0.00019281309919188483 0.0001579231098143057 0.0 0.0 -0.0" REF_cohesion_energy=-9.753457040624198 pbc="T T T" -Ca 2.55938795 1.70902142 0.00000000 0.00000000 -0.01698059 0.00000000 -Ca -0.00000072 4.76330738 0.00000000 -0.00000000 0.01698059 -0.00000000 -Au -0.00000072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.449302134 0.0 2.449302134 2.449302134 0.0 -2.449302134 -2.449302134 4.191059092 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.208361238818 REF_stress="-0.00017169547404229747 8.906128867434682e-05 -0.00017169547404229747 0.0 -0.0 0.0" REF_cohesion_energy=-11.477715756218458 pbc="T T T" -Ga 0.00000000 2.79403988 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 -0.01831390 0.00000000 0.00000000 -0.00304727 -0.00000000 -Au 2.44930213 1.41533458 0.00000000 -0.00000000 0.00304727 0.00000000 -3 -Lattice="2.237086058 0.0 2.237086058 2.237086058 0.0 -2.237086058 -2.237086058 10.327114485 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.507749362721 REF_stress="-0.00011752417474552982 5.50894569119671e-05 -0.00011752417474552982 -0.0 0.0 0.0" REF_cohesion_energy=-1.5579247776813645 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Kr 2.23708606 3.35363024 0.00000000 0.00000000 -0.00269374 0.00000000 -Kr 0.00000000 6.97348424 0.00000000 -0.00000000 0.00269374 -0.00000000 -2 -Lattice="2.869883297 -9.02e-07 2.869883748 2.869883748 -2.869883297 -9.02e-07 3.82651555 0.956632704 -0.956631351" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18315.865644433543 REF_stress="-0.001894159160156469 -0.001894159160156469 -0.001894159160156469 9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-10.12821798744335 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.78314130 -0.95662575 0.95662575 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="2.508724287 -0.0 2.508724287 2.508724287 0.0 -2.508724287 -0.0 3.547869705 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5000.423854522466 REF_stress="-0.000390216986459767 -0.000390216986459767 -0.000390216986459767 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.480519799965805 pbc="T T T" -Y 2.50872358 1.77393485 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.356102605 -0.0 -3.356102605 3.356102605 -3.356102605 0.0 -1.798969612 -1.798969612 1.798969612" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.382468478032 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 1.8363152303989035e-06 0.0002910559640182262 0.0002910559640182262 -0.0002910559640182262" REF_cohesion_energy=-14.734829323531812 pbc="T T T" -Nd -0.08061279 -3.43671445 0.08061279 0.00000000 -0.00000000 0.00000000 -Au -1.41852991 -1.41852896 -1.93757270 -0.00000360 -0.00000360 0.00000360 -Au -0.29982867 -0.29982772 0.29982867 0.00000360 0.00000360 -0.00000360 -3 -Lattice="1.979999946 0.0 1.979999946 1.979999946 0.0 -1.979999946 -1.979999946 6.946481126 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.502985190556 REF_stress="-0.00012670575089752432 -0.0001882223111158876 -0.00012670575089752432 0.0 0.0 -0.0" REF_cohesion_energy=-10.838300402825553 pbc="T T T" -Au 0.00000000 0.07804246 0.00000000 -0.00000000 0.00008639 0.00000000 -Au 1.97999995 2.23745068 0.00000000 0.00000000 -0.00008639 -0.00000000 -Se 0.00000000 4.63098713 0.00000000 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.104109902 0.0 -2.104109902 2.104109902 -2.104109902 0.0 -4.097904564 -4.097904564 4.097904564" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.067383912603 REF_stress="-0.00020383099057427826 -0.00020383099057427826 -0.00020383099057427826 -0.0001009973376719397 -0.0001009973376719397 0.0001009973376719397" REF_cohesion_energy=-8.260463342003277 pbc="T T T" -Hg -2.06733796 -2.06733796 -0.03677135 -0.00000000 0.00000000 0.00000000 -Au -4.07671789 -4.07671789 4.07671849 -0.01381942 -0.01381942 0.01381942 -Au -2.05175268 -4.15586259 2.05175328 0.01381942 0.01381942 -0.01381942 -2 -Lattice="1.934220263 0.0 1.934220263 1.934220263 -1.934220263 -0.0 3.726796932 1.792576669 -1.792576669" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7795.265678250168 REF_stress="0.0001083425985935353 0.0001083425985935353 0.0001083425985935353 1.0099733767193969e-05 1.0099733767193969e-05 -1.0099733767193969e-05" REF_cohesion_energy=-10.610294207167499 pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 3.79761873 -0.07082180 0.07082180 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.710309826 -0.0 -2.710309826 -0.0 -3.832951274 0.0 -1.944149396 1.916475637 4.654459222" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13623.168530466148 REF_stress="0.0001101789138239342 -8.263418536795065e-05 0.0001101789138239342 0.0 -0.00019281309919188483 -0.0" REF_cohesion_energy=-15.070247179046419 pbc="T T T" -La -2.19953608 0.00000000 2.19953608 -0.00000000 0.00000000 0.00000000 -Au -2.43905561 -1.91647564 -0.27125422 0.00392273 -0.00000000 -0.00392273 -Au -4.67032637 -1.91647564 1.96001654 -0.00392273 0.00000000 0.00392273 -1 -Lattice="-2.037776784 -2.037776784 -0.0 -2.037776784 -0.0 -2.037776784 -0.0 -2.037776784 -2.037776784" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3738.0368932080846 REF_stress="8.5388658213549e-05 8.5388658213549e-05 8.5388658213549e-05 0.0 0.0 -0.0" REF_cohesion_energy=-3.9201225559845625 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.352459958 -0.0 2.352459958 2.352459958 0.0 -2.352459958 -0.0 3.326880644 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4189.028649897808 REF_stress="4.498972314477313e-05 4.498972314477313e-05 4.498972314477313e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-5.091941574287375 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.35245996 1.66344032 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.220758255 0.0 2.220758255 2.220758255 -0.0 -2.220758255 0.0 3.692331918 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5393.116566474979 REF_stress="-0.00014690521843191228 -0.00021852151241746952 -0.00014690521843191228 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.478514838378942 pbc="T T T" -Cd 2.22075763 1.84616627 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000063 0.00000031 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.294516341 6e-09 2.294516339 2.294516341 6e-09 -2.294516339 -2.294516353 6.279830519 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.782097797346 REF_stress="0.00021760335480227008 0.00011385154428473201 0.00021760335480227008 0.0 -0.0 0.0" REF_cohesion_energy=-9.89342641764597 pbc="T T T" -In 2.29451569 1.88006903 0.00000000 -0.00000000 0.00337560 0.00000000 -In -0.00000066 4.39976150 0.00000000 0.00000000 -0.00337560 -0.00000000 -Au -0.00000065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.026170679 0.0 2.026170679 2.026170679 -2.026170679 0.0 4.128376682 2.102206003 -2.102206003" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8228.385816807528 REF_stress="0.00011109707143913366 0.00011109707143913366 0.00011109707143913366 -1.4690521843191228e-05 -1.4690521843191228e-05 1.4690521843191228e-05" REF_cohesion_energy=-14.182815480327918 pbc="T T T" -Nb 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 4.09035902 0.03801766 -0.03801766 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="2.915772016 -9.16e-07 2.915772474 2.915772474 -2.915772016 -9.16e-07 3.887697387 0.97192583 -0.971924456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6254.895238560003 REF_stress="-5.50894569119671e-05 -5.50894569119671e-05 -5.50894569119671e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.076357676803127 pbc="T T T" -Bi 4.85962011 -0.97192273 0.97192273 -0.00000000 0.00000000 -0.00000000 -Au -0.00000082 0.00000082 -0.00000082 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.48888004 0.0 2.48888004 2.48888004 -0.0 -2.48888004 -0.0 3.519816334 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15678.644679822504 REF_stress="7.620708206155449e-05 4.5907880759972583e-05 7.620708206155449e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.093957135402889 pbc="T T T" -Er 2.48887934 1.75990817 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.94640314 -0.0 -1.94640314 0.0 -3.831808166 0.0 -2.012697826 1.915904083 3.959100966" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.54749985803 REF_stress="-9.181576151994517e-07 4.1317092683975326e-05 -9.181576151994517e-07 -0.0 0.0001726136316574969 0.0" REF_cohesion_energy=-15.740278818329898 pbc="T T T" -Mn -1.99059849 -0.00000124 1.99060060 -0.00000000 0.00000000 0.00000000 -Au -2.00681255 -1.91590533 0.06041152 0.00303339 -0.00000000 -0.00303339 -Au -3.92078757 -1.91590533 1.97438654 -0.00303339 -0.00000000 0.00303339 -3 -Lattice="-2.005248089 -0.0 -2.005248089 -0.0 -2.835850344 0.0 -3.61948803 1.417925172 5.624736118" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.7405470625135 REF_stress="-0.0002754472845598355 -0.00024973887133425085 -0.0002754472845598355 0.0 2.4790255610385195e-05 -0.0" REF_cohesion_energy=-12.311855498553086 pbc="T T T" -As -3.08140749 0.00000000 3.08140749 -0.00000000 0.00000000 0.00000000 -Au -2.53498485 -1.41792517 0.52973676 0.00106701 -0.00000000 -0.00106701 -Au -0.00834209 0.00000000 0.00834209 -0.00106701 0.00000000 0.00106701 -2 -Lattice="1.970963389 0.0 1.970963389 1.970963389 -1.970963389 -0.0 3.916306146 1.945342757 -1.945342757" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6688.5458585559445 REF_stress="-0.0002148488819566717 -0.0002148488819566717 -0.0002148488819566717 -0.00021852151241746952 -0.00021852151241746952 0.00021852151241746952" REF_cohesion_energy=-10.643779623444061 pbc="T T T" -Rh 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 3.92911646 -0.01281032 0.01281032 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.237741568 -0.0 -2.237741568 0.0 -3.164644509 -0.0 -6.154247171 1.582322255 8.39198874" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4747.507746913698 REF_stress="-5.876208737276491e-05 -3.580814699277862e-05 -5.876208737276491e-05 0.0 2.2953940379986292e-05 -0.0" REF_cohesion_energy=-1.5579223286576962 pbc="T T T" -Au -3.54324241 -1.58232225 1.30550179 0.00000000 0.00000000 -0.00000000 -Kr -8.45378398 -1.58232225 6.21604336 -0.00127707 -0.00000000 0.00127707 -Kr -4.78694802 0.00000000 4.78694897 0.00127707 0.00000000 -0.00127707 -3 -Lattice="-2.310554066 0.0 -2.310554066 -0.0 -3.267619284 0.0 -3.383335253 1.633809642 5.69388932" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758262550922 REF_stress="2.0199467534387938e-05 0.0001882223111158876 2.0199467534387938e-05 -0.0 0.00016802284358149967 0.0" REF_cohesion_energy=-12.332525654822348 pbc="T T T" -Sn -0.18713255 0.00000000 0.18713255 0.03176598 -0.00000000 -0.03176598 -Sn -2.83860942 0.00000000 2.83860942 -0.03176598 0.00000000 0.03176598 -Au -2.66814802 -1.63380964 0.35759395 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.70453755 -0.0 2.70453755 2.70453755 -0.0 -2.70453755 -2.70453755 4.596131485 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.815463258252 REF_stress="0.00022770308856946402 -5.50894569119671e-05 0.00022770308856946402 -0.0 0.0 0.0" REF_cohesion_energy=-11.373239294149244 pbc="T T T" -Dy 2.70453679 1.37904030 0.00000000 0.00000000 0.01989802 0.00000000 -Dy -0.00000076 3.21709379 0.00000000 -0.00000000 -0.01989802 -0.00000000 -Au 2.70453679 4.59613278 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.100267779 -0.0 -2.100267779 0.0 -2.970244545 -0.0 -2.145484385 1.485122273 4.245752164" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.771293687278 REF_stress="-4.866235360557094e-05 -8.5388658213549e-05 -4.866235360557094e-05 -0.0 -3.580814699277862e-05 0.0" REF_cohesion_energy=-22.37188301237802 pbc="T T T" -Cr -4.07382828 -1.48512227 1.97356110 0.00268655 0.00000000 -0.00268655 -Cr -2.30233626 0.00000000 2.30233685 -0.00268655 -0.00000000 0.00268655 -Au -2.11534008 -1.48512227 0.01507289 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.530002286 0.0 2.530002286 2.530002286 0.0 -2.530002286 0.0 3.577963812 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6254.772175756755 REF_stress="6.427103306396162e-06 6.427103306396162e-06 6.427103306396162e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.9532948735550235 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.53000229 1.78898191 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.838065793 -0.0 -2.838065793 2.838065793 -2.838065793 0.0 -2.708745129 -2.708745129 2.708745129" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7835.446792170258 REF_stress="0.00012762390851272379 0.00012762390851272379 0.00012762390851272379 6.427103306396161e-05 6.427103306396161e-05 -6.427103306396161e-05" REF_cohesion_energy=-10.97098848695805 pbc="T T T" -Te -0.85980800 -3.69787299 0.85980800 0.00000000 -0.00000000 -0.00000000 -Au -1.82041649 -1.82041568 -1.01764931 -0.01843481 -0.01843481 0.01843481 -Au -0.02852018 -0.02851938 0.02852018 0.01843481 0.01843481 -0.01843481 -3 -Lattice="-2.40904868 -0.0 -2.40904868 -0.0 -3.406973171 0.0 -3.407486825 1.703486585 5.816535505" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488023094884 REF_stress="-0.00012303312043672652 -0.00013588732704951885 -0.00012303312043672652 -0.0 -1.2854206612792324e-05 0.0" REF_cohesion_energy=-11.858630458784319 pbc="T T T" -Pb -2.95486505 -1.70348659 0.54581739 0.00216950 -0.00000000 -0.00216950 -Pb -5.60353034 -1.70348659 3.19448268 -0.00216950 0.00000000 0.00216950 -Au -3.07467335 0.00000000 3.07467438 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.851996462 -0.0 -1.851996462 -0.0 -2.619121096 0.0 -2.903636563 1.309560548 4.755633025" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12633.004193477831 REF_stress="1.744499468878958e-05 0.00011660601713033036 1.744499468878958e-05 0.0 9.916102244154078e-05 -0.0" REF_cohesion_energy=-20.49809929813273 pbc="T T T" -Fe -4.60115834 -1.30956055 2.74916240 -0.00195687 0.00000000 0.00195687 -Fe -2.70756305 0.00000000 2.70756357 0.00195687 -0.00000000 -0.00195687 -Au -2.20254241 -1.30956055 0.35054648 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.477744738 -0.0 2.477744738 2.477744738 0.0 -2.477744738 -2.477744738 4.344685547 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8727.618803265808 REF_stress="-8.722497344394792e-05 0.00021576703957187115 -8.722497344394792e-05 0.0 -0.0 0.0" REF_cohesion_energy=-15.190794552307125 pbc="T T T" -Sc 0.00000000 2.89645726 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 2.47774474 4.31770021 0.00000000 -0.00000000 0.00622695 0.00000000 -Au 2.47774474 1.47521432 0.00000000 0.00000000 -0.00622695 -0.00000000 -3 -Lattice="-1.972862834 -0.0 -1.972862834 1.972862834 -1.972862834 -0.0 -3.936902042 -3.936902042 3.936902042" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.897377738198 REF_stress="6.243471783356271e-05 6.243471783356271e-05 6.243471783356271e-05 3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=-12.842518340698007 pbc="T T T" -Pd -5.89299554 -3.92013327 1.94727099 0.00155989 0.00155989 -0.00155989 -Pd -1.98374920 -3.95661259 1.98375031 -0.00155989 -0.00155989 0.00155989 -Au -1.96992135 -1.96992191 -0.00294037 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.608786688 0.0 -2.608786688 -0.0 -3.689253735 0.0 -1.924730293 1.844626867 4.533516981" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.573018028308 REF_stress="-0.00023504834949105964 -0.00017995889257909253 -0.00023504834949105964 -0.0 5.2334984066368754e-05 0.0" REF_cohesion_energy=-13.728205392506425 pbc="T T T" -Sm -2.15274884 0.00000000 2.15274884 -0.00000000 0.00000000 0.00000000 -Au -2.36549875 -1.84462687 -0.24328794 0.00022754 -0.00000000 -0.00022754 -Au -0.01526864 0.00000000 0.01526864 -0.00022754 0.00000000 0.00022754 -2 -Lattice="2.732090492 0.0 2.732090492 2.732090492 -0.0 -2.732090492 0.0 3.863759427 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5253.581583029189 REF_stress="-2.7544728455983548e-06 -2.7544728455983548e-06 -2.7544728455983548e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.196648871788057 pbc="T T T" -K 2.73208972 1.93187971 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.971828773 0.0 1.971828773 1.971828773 0.0 -1.971828773 -1.971828773 5.817757903 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8125.3072004042815 REF_stress="0.00011660601713033036 0.00027269281171423716 0.00011660601713033036 0.0 -0.0 0.0" REF_cohesion_energy=-25.411027816781825 pbc="T T T" -Tc 1.97182822 2.10375939 0.00000000 0.00000000 -0.01088734 0.00000000 -Tc -0.00000056 3.71399851 0.00000000 -0.00000000 0.01088734 -0.00000000 -Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.13996177 -0.0 2.13996177 2.13996177 -2.13996177 -0.0 5.49021366 3.35025189 -3.35025189" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4242.286224403074 REF_stress="-0.00012854206612792322 -0.00012854206612792322 -0.00012854206612792322 0.00020842177865027553 0.00020842177865027553 -0.00020842177865027553" REF_cohesion_energy=-2.2529267845038703 pbc="T T T" -Au 4.88506809 0.60514607 -0.60514607 0.00000000 -0.00000000 0.00000000 -Kr -0.00000051 0.00000101 -0.00000101 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.473629482 0.0 -2.473629482 0.0 -3.498241745 -0.0 -2.632982581 1.749120872 5.106612063" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.490882226482 REF_stress="0.00405182955587518 -0.007967771784700843 0.00405182955587518 -0.0 -0.012018683182960824 0.0" REF_cohesion_energy=-8.135104307881193 pbc="T T T" -Au -2.32759994 -1.74912087 -0.14602884 0.17140671 0.00000000 -0.17140671 -Au -0.19914601 0.00000000 0.19914671 -0.17140671 -0.00000000 0.17140671 -I -2.57986427 0.00000000 2.57986497 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.23151793 -0.0 -2.23151793 2.23151793 -2.23151793 -0.0 -3.462833806 -3.462833806 3.462833806" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.951579067674 REF_stress="-0.00025249334417984924 -0.00025249334417984924 -0.00025249334417984924 8.079787013755175e-05 8.079787013755175e-05 -8.079787013755175e-05" REF_cohesion_energy=-10.840600058774726 pbc="T T T" -Ga -0.02732516 -0.02732516 0.02732516 0.00971209 0.00971209 -0.00971209 -Ga -1.53739222 -3.76891015 1.53739222 -0.00971209 -0.00971209 0.00971209 -Au -1.89811765 -1.89811765 -0.33340028 0.00000000 -0.00000000 0.00000000 -3 -Lattice="1.899027481 -0.0 1.899027481 1.899027481 -0.0 -1.899027481 -1.899027481 7.788300114 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3886.9624020943697 REF_stress="-7.161629398555724e-05 -9.548839198074298e-05 -7.161629398555724e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-2.7415904400618274 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -He 1.89902748 3.89116821 0.00000000 -0.00000000 -0.00547774 0.00000000 -He 0.00000000 3.89713191 0.00000000 0.00000000 0.00547774 -0.00000000 -3 -Lattice="-2.453817759 0.0 -2.453817759 0.0 -3.75145269 0.0 -1.484945025 1.875726345 3.938762784" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4786.727321958595 REF_stress="8.35523429831501e-05 -0.00015608679458390678 8.35523429831501e-05 0.0 -0.00014874153366231118 -0.0" REF_cohesion_energy=-12.540720289774981 pbc="T T T" -Al -0.01156324 0.00000001 0.01156325 -0.01973013 -0.00000000 0.01973013 -Al -1.79633924 0.00000001 1.79633925 0.01973013 0.00000000 -0.01973013 -Au -2.13086012 -1.87572634 -0.32295763 0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.129609003 -0.0 2.129609003 2.129609003 0.0 -2.129609003 0.0 4.125854573 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7958.072845359562 REF_stress="-2.7544728455983548e-06 2.66265708407841e-05 -2.7544728455983548e-06 -0.0 0.0 -0.0" REF_cohesion_energy=-4.382695441062424 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.12960900 2.06292729 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.050340316 -0.0 2.050340316 2.050340316 -0.0 -2.050340316 -2.050340316 5.570375015 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4045.691259237318 REF_stress="0.00027820175740543384 8.722497344394792e-05 0.00027820175740543384 -0.0 -0.0 0.0" REF_cohesion_energy=-14.260600821317894 pbc="T T T" -Si 2.05033974 1.88164857 0.00000000 0.00000000 0.00226591 -0.00000000 -Si -0.00000058 3.68872645 0.00000000 -0.00000000 -0.00226591 0.00000000 -Au -0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.852016785 0.0 1.852016785 1.852016785 -0.0 -1.852016785 -1.852016785 5.415906167 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12633.00419402206 REF_stress="0.00012395127805192599 -9.365207675034407e-05 0.00012395127805192599 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.498099842361626 pbc="T T T" -Fe 1.85201626 2.02380256 0.00000000 0.00000000 -0.00347665 0.00000000 -Fe -0.00000052 3.39210361 0.00000000 -0.00000000 0.00347665 -0.00000000 -Au 1.85201626 0.00000000 -1.85201679 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.299032802 -1.037e-06 3.29903332 3.29903332 -3.299032802 -1.037e-06 4.398710045 1.099677761 -1.099676206" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5253.410346008286 REF_stress="1.1017891382393419e-05 1.1017891382393419e-05 1.1017891382393419e-05 0.0 0.0 -0.0" REF_cohesion_energy=-5.025411850885575 pbc="T T T" -K 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 5.49838808 -1.09967804 1.09967804 0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.036177652 -0.0 2.036177652 2.036177652 -0.0 -2.036177652 0.0 2.879589912 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.0387522137057 REF_stress="-0.0003268641110110048 -0.0003268641110110048 -0.0003268641110110048 -0.0 -0.0 0.0" REF_cohesion_energy=-8.416386343565591 pbc="T T T" -B 2.03617708 1.43979496 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.600973625 0.0 2.600973625 2.600973625 0.0 -2.600973625 -2.600973625 4.547259892 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.87880580452 REF_stress="-0.00016435021312070184 0.00013864179989511721 -0.00016435021312070184 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.169450569421315 pbc="T T T" -Gd 0.00000000 3.03150634 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 2.60097363 4.56482737 0.00000000 -0.00000000 0.00393019 0.00000000 -Au 2.60097363 1.49818532 0.00000000 0.00000000 -0.00393019 -0.00000000 -3 -Lattice="-1.956150821 0.0 -1.956150821 1.956150821 -1.956150821 0.0 -4.000590636 -4.000590636 4.000590636" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8917.942300927023 REF_stress="-9.181576151994517e-07 -9.181576151994517e-07 -9.181576151994517e-07 3.672630460797807e-05 3.672630460797807e-05 -3.672630460797807e-05" REF_cohesion_energy=-27.82411619332379 pbc="T T T" -Re -3.93174082 -3.93174082 3.93174082 0.00002185 0.00002185 -0.00002185 -Re -2.08385996 -4.04001079 2.08385996 -0.00002185 -0.00002185 0.00002185 -Au -1.98558049 -1.98558049 0.02942966 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.362352237 0.0 2.362352237 2.362352237 0.0 -2.362352237 -2.362352237 5.113073232 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19030.94510319365 REF_stress="-0.00015149600650790954 -0.0001349691694343194 -0.00015149600650790954 0.0 0.0 -0.0" REF_cohesion_energy=-15.029093616751197 pbc="T T T" -Pm 2.36235157 2.01408138 0.00000000 -0.00000000 0.00014912 -0.00000000 -Pm -0.00000067 3.09899185 0.00000000 0.00000000 -0.00014912 0.00000000 -Au -0.00000067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.023482133 -0.0 2.023482133 2.023482133 -2.023482133 0.0 4.072391848 2.048909716 -2.048909716" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7645.942000422153 REF_stress="-7.161629398555724e-05 -7.161629398555724e-05 -7.161629398555724e-05 0.00011109707143913366 0.00011109707143913366 -0.00011109707143913366" REF_cohesion_energy=-7.266371624752537 pbc="T T T" -Ag 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 4.05967806 0.01271379 -0.01271379 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="2.186138392 -0.0 2.186138392 2.186138392 0.0 -2.186138392 -0.0 3.703739785 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6638.432660274521 REF_stress="-0.00047376932944291703 0.00014139627274071558 -0.00047376932944291703 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.485911768121696 pbc="T T T" -Ge 2.18613777 1.85186957 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000062 3.70373946 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.526636451 -0.0 2.526636451 2.526636451 -0.0 -2.526636451 -2.526636451 5.297407512 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.576182295712 REF_stress="-0.0049764142743810285 0.026233599381478734 -0.0049764142743810285 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.220404377110754 pbc="T T T" -Au 0.00000000 0.29817824 0.00000000 0.00000000 0.38838724 0.00000000 -Au 2.52663645 1.46762273 0.00000000 -0.00000000 -0.38838724 -0.00000000 -I 0.00000000 3.53160424 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.577689845 -0.0 2.577689845 2.577689845 -0.0 -2.577689845 -2.577689845 4.493878383 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.30915043493 REF_stress="-0.00014874153366231118 -3.488998937757916e-05 -0.00014874153366231118 -0.0 0.0 0.0" REF_cohesion_energy=-12.154275068725838 pbc="T T T" -Yb 0.00000000 2.99592003 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.57768984 4.49979780 0.00000000 0.00000000 0.00074073 -0.00000000 -Au 2.57768984 1.49204225 0.00000000 -0.00000000 -0.00074073 0.00000000 -3 -Lattice="-2.937329737 0.0 -2.937329737 0.0 -4.154011463 -0.0 -4.369108004 2.077005731 7.306437742" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226911806812 REF_stress="0.00011568785951513091 8.35523429831501e-05 0.00011568785951513091 -0.0 -3.2135516531980806e-05 0.0" REF_cohesion_energy=-6.058968912671844 pbc="T T T" -Rb -0.58782780 0.00000000 0.58782780 0.00519517 0.00000000 -0.00519517 -Rb -3.30402149 0.00000000 3.30402149 -0.00519517 -0.00000000 0.00519517 -Au -3.41458951 -2.07700573 0.47725978 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.609456325 -0.0 2.609456325 2.609456325 -0.0 -2.609456325 -2.609456325 4.56563699 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15595.572959387779 REF_stress="-0.00020842177865027553 3.764446222317752e-05 -0.00020842177865027553 0.0 0.0 0.0" REF_cohesion_energy=-13.728146751976965 pbc="T T T" -Sm 0.00000000 3.04375686 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.01839019 0.00000000 0.00000000 0.01933470 -0.00000000 -Au 2.60945633 1.50348654 0.00000000 -0.00000000 -0.01933470 0.00000000 -3 -Lattice="-2.48110351 -0.0 -2.48110351 2.48110351 -2.48110351 -0.0 -3.269757841 -3.269757841 3.269757841" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8726.371839287202 REF_stress="0.00012762390851272379 0.00012762390851272379 0.00012762390851272379 0.00011568785951513091 0.00011568785951513091 -0.00011568785951513091" REF_cohesion_energy=-13.943830573700325 pbc="T T T" -Sc -1.35280492 -3.83390773 1.35280492 0.00000000 -0.00000000 0.00000000 -Au -1.94407107 -1.94407037 -0.53703244 -0.00143622 -0.00143622 0.00143622 -Au -3.24264228 -3.24264158 3.24264228 0.00143622 0.00143622 -0.00143622 -3 -Lattice="-2.02565639 0.0 -2.02565639 -0.0 -3.956062963 0.0 -1.990713482 1.978031482 4.016369872" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.23302730666 REF_stress="-0.00023137571903026182 -0.00027636544217503496 -0.00023137571903026182 -0.0 0.0002166851971870706 0.0" REF_cohesion_energy=-12.53044162976039 pbc="T T T" -Pd -2.00236112 0.00000000 2.00236112 0.00000000 -0.00000000 -0.00000000 -Au -2.02336801 -1.97803148 -0.00228838 -0.00247520 0.00000000 0.00247520 -Au -4.00701062 -1.97803148 1.98135423 0.00247520 -0.00000000 -0.00247520 -3 -Lattice="2.430645834 -0.0 2.430645834 2.430645834 -0.0 -2.430645834 -2.430645834 5.813560703 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8760.867166658014 REF_stress="-0.0006170019174140315 9.089760390474572e-05 -0.0006170019174140315 0.0 0.0 0.0" REF_cohesion_energy=-12.273467490713301 pbc="T T T" -Sb 2.43064515 1.74143997 0.00000000 -0.00000000 -0.06363892 -0.00000000 -Sb -0.00000069 4.07212073 0.00000000 0.00000000 0.06363892 0.00000000 -Au -0.00000069 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.318009707 0.0 2.318009707 2.318009707 -0.0 -2.318009707 -0.0 3.955468367 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6249.416720169232 REF_stress="-0.0002993193825550213 0.00022127598526306785 -0.0002993193825550213 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.061485259531764 pbc="T T T" -Sb 2.31800905 1.97773453 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000066 0.00000035 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.11293681 0.0 -2.11293681 0.0 -2.988168857 -0.0 -2.874573857 1.494084429 4.987510666" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6981.26639561909 REF_stress="-0.00017169547404229747 -0.00014874153366231118 -0.00017169547404229747 -0.0 2.2035782764786838e-05 0.0" REF_cohesion_energy=-19.123366083789733 pbc="T T T" -Ti -4.97616238 -1.49408443 2.86322647 -0.00061886 -0.00000000 0.00061886 -Ti -2.63204184 0.00000000 2.63204273 0.00061886 0.00000000 -0.00061886 -Au -2.36681518 -1.49408443 0.25387927 0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.038285049 -0.0 2.038285049 2.038285049 -2.038285049 -0.0 4.108940407 2.070655358 -2.070655358" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5666.644911232375 REF_stress="0.000170777316427098 0.000170777316427098 0.000170777316427098 -1.1936048997592873e-05 -1.1936048997592873e-05 1.1936048997592873e-05" REF_cohesion_energy=-14.119194059175243 pbc="T T T" -Ta 6.14722430 2.07065536 -0.03237117 -0.00000000 0.00000000 0.00000000 -Au 4.09275410 0.01618515 -0.01618602 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.384142783 0.0 -3.384142783 3.384142783 -3.384142783 0.0 -4.830800031 -4.830800031 4.830800031" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.103246543526 REF_stress="-3.488998937757916e-05 -3.488998937757916e-05 -3.488998937757916e-05 -0.00022586677333906514 -0.00022586677333906514 0.00022586677333906514" REF_cohesion_energy=-5.935303649386697 pbc="T T T" -Rb -0.48563250 -0.48563250 0.48563250 -0.00301539 -0.00301539 0.00301539 -Rb -1.60685262 -4.99099540 1.60685262 0.00301539 0.00301539 -0.00301539 -Au -2.73831395 -2.73831395 -0.64582883 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.016315975 0.0 -2.016315975 0.0 -4.005472622 -0.0 -2.00458247 2.002736311 4.020898445" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.686459343366 REF_stress="-0.00021393072434147225 0.00030758280109181635 -0.00021393072434147225 -0.0 0.0002488207137190514 0.0" REF_cohesion_energy=-14.573099549264953 pbc="T T T" -Pt -2.00849298 -0.00000094 2.00849298 -0.00000000 -0.00000000 0.00000000 -Au -2.02061719 -2.00273725 0.00430121 -0.00671701 -0.00000000 0.00671701 -Au -4.01268474 -2.00273725 1.99636877 0.00671701 -0.00000000 -0.00671701 -3 -Lattice="-2.846047131 0.0 -2.846047131 2.846047131 -2.846047131 0.0 -3.666245337 -3.666245337 3.666245337" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-29259.163489148264 REF_stress="0.00019648572965268266 0.00019648572965268266 0.00019648572965268266 0.00022586677333906514 0.00022586677333906514 -0.00022586677333906514" REF_cohesion_energy=-9.905609156165156 pbc="T T T" -Tm -0.25705607 -0.25705607 0.25705607 0.00879754 0.00879754 -0.00879754 -Tm -1.23842485 -4.08447198 1.23842485 -0.00879754 -0.00879754 0.00879754 -Au -2.17076403 -2.17076403 -0.67528311 -0.00000000 0.00000000 0.00000000 -2 -Lattice="1.961785298 -0.0 1.961785298 1.961785298 0.0 -1.961785298 -0.0 3.930991839 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6688.499118242164 REF_stress="-0.00025892044748624537 -0.00022586677333906514 -0.00025892044748624537 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.59703930966316 pbc="T T T" -Rh 1.96178474 1.96549537 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.96178474 -0.00000055 -1.96178530 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.93957052 -0.0 -1.93957052 -0.0 -3.901159978 0.0 -1.964126877 1.950579989 3.903697397" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8125.155024141437 REF_stress="5.50894569119671e-05 5.417129929676765e-05 5.50894569119671e-05 -0.0 -6.886182113995888e-05 0.0" REF_cohesion_energy=-25.258851553937347 pbc="T T T" -Tc -3.86139231 -1.95058191 1.92182234 0.00085823 -0.00000000 -0.00085823 -Tc -1.99824614 -0.00000192 1.99824669 -0.00085823 0.00000000 0.00085823 -Au -1.94775579 -1.95058191 0.00818582 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.137348708 -0.0 2.137348708 2.137348708 -0.0 -2.137348708 -0.0 3.022667391 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6608.675734443054 REF_stress="-0.0004278614486829445 -0.0004269432910677451 -0.0004278614486829445 0.0 0.0 -0.0" REF_cohesion_energy=-11.98528405545494 pbc="T T T" -Mn 2.13734810 1.51133370 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.663150438 -8.37e-07 2.663150857 2.663150857 -2.663150438 -8.37e-07 3.550867596 0.887717576 -0.887716321" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6638.536847357123 REF_stress="0.00012762390851272379 0.00012762390851272379 0.00012762390851272379 -0.0 -0.0 0.0" REF_cohesion_energy=-8.590098850723734 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.43858445 -0.88771685 0.88771685 0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.013320871 -0.0 2.013320871 2.013320871 0.0 -2.013320871 -0.0 4.120996921 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7645.978221631274 REF_stress="0.00010742444097833584 0.00020107651772867995 0.00010742444097833584 -0.0 0.0 -0.0" REF_cohesion_energy=-7.3025928338738595 pbc="T T T" -Ag 2.01332030 2.06049875 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000057 0.00000029 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.051788043 -0.0 2.051788043 2.051788043 -0.0 -2.051788043 -2.051788043 4.972806067 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.923844356481 REF_stress="0.00017904073496389307 -9.181576151994517e-07 0.00017904073496389307 -0.0 -0.0 0.0" REF_cohesion_energy=-12.35133125070115 pbc="T T T" -Be 0.00000000 3.31520395 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.05178804 4.73223360 0.00000000 0.00000000 0.00913590 0.00000000 -Au 2.05178804 1.89817430 0.00000000 -0.00000000 -0.00913590 -0.00000000 -3 -Lattice="-2.52418478 0.0 -2.52418478 2.52418478 -2.52418478 -0.0 -2.746714993 -2.746714993 2.746714993" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.664022987443 REF_stress="-0.0 -0.0 -0.0 -8.263418536795066e-06 -8.263418536795066e-06 8.263418536795066e-06" REF_cohesion_energy=-12.991210876332843 pbc="T T T" -P -0.98974888 -3.51393295 0.98974888 0.00000000 -0.00000000 0.00000000 -Au -1.82809714 -1.82809643 -0.69608764 -0.00028771 -0.00028771 0.00028771 -Au -2.67558540 -2.67558469 2.67558540 0.00028771 0.00028771 -0.00028771 -3 -Lattice="-2.738961266 0.0 -2.738961266 2.738961266 -2.738961266 -0.0 -3.213897084 -3.213897084 3.213897084" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.9148368536835 REF_stress="0.00022586677333906514 0.00022586677333906514 0.00022586677333906514 -0.00013221469658872105 -0.00013221469658872105 0.00013221469658872105" REF_cohesion_energy=-12.489099957583676 pbc="T T T" -Sn -0.12389564 -0.12389564 0.12389564 0.04947240 0.04947240 -0.04947240 -Sn -1.10571360 -3.84467486 1.10571360 -0.04947240 -0.04947240 0.04947240 -Au -1.98428525 -1.98428525 -0.75467601 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.803503554 -0.0 -1.803503554 1.803503554 -1.803503554 -0.0 -4.212497951 -4.212497951 4.212497951" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4230.184723075498 REF_stress="1.4690521843191228e-05 1.4690521843191228e-05 1.4690521843191228e-05 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-22.126491855938184 pbc="T T T" -Au -2.00533375 -2.00533375 0.20183071 0.00000000 -0.00000000 -0.00000000 -C -3.51041487 -3.51041487 3.51041538 -0.00000000 -0.00000000 0.00000000 -C -2.90924702 -4.71275058 2.90924753 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.840023388 0.0 -2.840023388 2.840023388 -2.840023388 -0.0 -3.343511741 -3.343511741 3.343511741" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.782068460112 REF_stress="0.00021025809388067445 0.00021025809388067445 0.00021025809388067445 -0.00021760335480227008 -0.00021760335480227008 0.00021760335480227008" REF_cohesion_energy=-8.802680717011754 pbc="T T T" -Tl -2.20573800 -2.20573800 -0.63428458 0.10397027 0.10397027 -0.10397027 -Tl -3.19895158 -3.19895158 3.19895238 -0.10397027 -0.10397027 0.10397027 -Au -1.28233310 -4.12235649 1.28233390 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.378717133 -0.0 -3.378717133 3.378717133 -3.378717133 -0.0 -2.384061839 -2.384061839 2.384061839" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.84751345369 REF_stress="-0.00024790255610385197 -0.00024790255610385197 -0.00024790255610385197 -1.9281309919188485e-05 -1.9281309919188485e-05 1.9281309919188485e-05" REF_cohesion_energy=-11.975215230089816 pbc="T T T" -Ba -0.46313615 -3.84185233 0.46313615 0.00000000 -0.00000000 0.00000000 -Au -1.52358335 -1.52358239 -1.85513378 0.00000026 0.00000026 -0.00000026 -Au -3.77606139 -0.39734330 -2.98137288 -0.00000026 -0.00000026 0.00000026 -3 -Lattice="1.884294542 0.0 1.884294542 1.884294542 -0.0 -1.884294542 -1.884294542 6.641366763 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.270492142229 REF_stress="1.9281309919188485e-05 8.263418536795066e-06 1.9281309919188485e-05 0.0 -0.0 0.0" REF_cohesion_energy=-26.133597392329648 pbc="T T T" -Mo 1.88429401 2.21144418 0.00000000 0.00000000 -0.00023037 0.00000000 -Mo -0.00000053 4.42992634 0.00000000 -0.00000000 0.00023037 -0.00000000 -Au 1.88429401 6.64136864 0.00000000 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.100324817 0.0 2.100324817 2.100324817 -0.0 -2.100324817 -2.100324817 4.519098609 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.771294231505 REF_stress="-5.968024498796436e-05 -5.6925772142366004e-05 -5.968024498796436e-05 0.0 -0.0 0.0" REF_cohesion_energy=-22.3718835566051 pbc="T T T" -Cr 2.10032422 1.74958131 0.00000000 0.00000000 0.00194273 -0.00000000 -Cr -0.00000059 2.76951985 0.00000000 -0.00000000 -0.00194273 0.00000000 -Au 2.10032422 4.51909989 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.842844474 0.0 1.842844474 1.842844474 0.0 -1.842844474 -1.842844474 6.310388854 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7683.254611890021 REF_stress="4.2235250299174776e-05 4.866235360557094e-05 4.2235250299174776e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-21.516524548720554 pbc="T T T" -V 1.84284395 2.15197695 0.00000000 -0.00000000 0.00865845 -0.00000000 -V -0.00000052 4.15841190 0.00000000 0.00000000 -0.00865845 0.00000000 -Au 1.84284395 0.00000000 -1.84284447 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.589634047 0.0 2.589634047 2.589634047 -0.0 -2.589634047 -2.589634047 4.521155783 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18652.183626836908 REF_stress="-0.00021393072434147225 -4.590788075997259e-06 -0.00021393072434147225 -0.0 -0.0 0.0" REF_cohesion_energy=-12.63298870870858 pbc="T T T" -Ho 0.00000000 3.01410398 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au 2.58963405 4.53476256 0.00000000 0.00000000 -0.00503962 0.00000000 -Au 2.58963405 1.49344540 0.00000000 -0.00000000 0.00503962 -0.00000000 -3 -Lattice="-2.475350167 -0.0 -2.475350167 0.0 -3.500673224 -0.0 -2.387325047 1.750336612 4.862675213" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19169.134352684476 REF_stress="4.1317092683975326e-05 7.896155490715285e-05 4.1317092683975326e-05 -0.0 3.764446222317752e-05 0.0" REF_cohesion_energy=-11.644500388276356 pbc="T T T" -Pb -2.44600768 -1.75033661 -0.02934062 -0.00000000 -0.00000000 0.00000000 -Au -4.73596008 -1.75033661 2.26061178 0.00436728 0.00000000 -0.00436728 -Au -2.54338032 0.00000000 2.54338219 -0.00436728 -0.00000000 0.00436728 -3 -Lattice="2.226598079 0.0 2.226598079 2.226598079 0.0 -2.226598079 -2.226598079 6.163722074 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7834.895279189145 REF_stress="0.00015057784889271008 -1.0099733767193969e-05 0.00015057784889271008 0.0 0.0 0.0" REF_cohesion_energy=-10.419475505845185 pbc="T T T" -Te 0.00000000 4.10914847 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.13878583 0.00000000 0.00000000 -0.00028771 -0.00000000 -Au 2.22659808 1.91578904 0.00000000 -0.00000000 0.00028771 0.00000000 -3 -Lattice="2.350052855 -0.0 2.350052855 2.350052855 0.0 -2.350052855 -2.350052855 4.371497985 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8001.160912777845 REF_stress="0.00019832204488308156 -0.00013221469658872105 0.00019832204488308156 0.0 -0.0 0.0" REF_cohesion_energy=-12.89245596528508 pbc="T T T" -Al 0.00000000 2.91433122 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.35005285 4.28457504 0.00000000 -0.00000000 0.00619764 0.00000000 -Au 2.35005285 1.54408740 0.00000000 0.00000000 -0.00619764 -0.00000000 -3 -Lattice="2.132385285 0.0 2.132385285 2.132385285 0.0 -2.132385285 -2.132385285 6.543032761 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.103188292425 REF_stress="9.548839198074298e-05 3.2135516531980806e-05 9.548839198074298e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-4.839659107525222 pbc="T T T" -Hg 2.13238468 6.45659213 0.00000000 0.00000000 -0.00172212 0.00000000 -Hg 2.13238468 2.26745155 0.00000000 -0.00000000 0.00172212 -0.00000000 -Au -0.00000060 4.36202184 0.00000000 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.008701739 0.0 -2.008701739 2.008701739 -2.008701739 0.0 -4.052167341 -4.052167341 4.052167341" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9639.196086088752 REF_stress="0.00012027864759112817 0.00012027864759112817 0.00012027864759112817 2.754472845598355e-05 2.754472845598355e-05 -2.754472845598355e-05" REF_cohesion_energy=-19.055564348553162 pbc="T T T" -W -2.03187690 -4.04057807 2.03187690 0.00000000 -0.00000000 -0.00000000 -Au -2.04776201 -2.04776144 0.03906027 0.00159048 0.00159048 -0.00159048 -Au -2.01599179 -6.03339470 4.02469353 -0.00159048 -0.00159048 0.00159048 -2 -Lattice="2.272260851 -0.0 2.272260851 2.272260851 0.0 -2.272260851 0.0 3.2134628 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4063.448364791414 REF_stress="-0.00017812257734869363 -0.00017812257734869363 -0.00017812257734869363 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.909875890113653 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.27226085 1.60673140 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.07459417 0.0 -2.07459417 2.07459417 -2.07459417 -0.0 -3.869713889 -3.869713889 3.869713889" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6980.72928235809 REF_stress="-9.732470721114188e-05 -9.732470721114188e-05 -9.732470721114188e-05 -0.00011660601713033036 -0.00011660601713033036 0.00011660601713033036" REF_cohesion_energy=-18.586252822789902 pbc="T T T" -Ti -3.84332190 -3.84332190 3.84332190 -0.02454221 -0.02454221 0.02454221 -Ti -1.91466986 -3.98926403 1.91466986 0.02454221 0.02454221 -0.02454221 -Au -1.98143602 -1.98143602 -0.09315815 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.507559878 -0.0 -2.507559878 2.507559878 -2.507559878 0.0 -3.768501095 -3.768501095 3.768501095" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.53951073264 REF_stress="-5.32531416815682e-05 -5.32531416815682e-05 -5.32531416815682e-05 -0.00025157518656464977 -0.00025157518656464977 0.00025157518656464977" REF_cohesion_energy=29.341865056459937 pbc="T T T" -Ce 0.00272724 0.00272724 -0.00272724 -0.03012536 -0.03012536 0.03012536 -Ce -1.67920893 -4.18676880 1.67920893 0.03012536 0.03012536 -0.03012536 -Au -2.09202078 -2.09202078 -0.41553910 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.555153692 -0.0 -2.555153692 2.555153692 -2.555153692 0.0 -3.927431582 -3.927431582 3.927431582" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-32892.03248596811 REF_stress="0.0010907712468569487 0.0010907712468569487 0.0010907712468569487 0.00026718386602304044 0.00026718386602304044 -0.00026718386602304044" REF_cohesion_energy=-14.674403728015022 pbc="T T T" -Lu -0.16892781 -0.16892781 0.16892781 0.00362371 0.00362371 -0.00362371 -Lu -1.59764128 -4.15279497 1.59764128 -0.00362371 -0.00362371 0.00362371 -Au -2.16086139 -2.16086139 -0.39429230 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.99450283 0.0 -1.99450283 1.99450283 -1.99450283 0.0 -3.953303424 -3.953303424 3.953303424" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9448.389339964842 REF_stress="-3.672630460797807e-05 -3.672630460797807e-05 -3.672630460797807e-05 0.00014139627274071558 0.00014139627274071558 -0.00014139627274071558" REF_cohesion_energy=-16.34514031604158 pbc="T T T" -V -1.97070209 -3.96520436 1.97070209 0.00000000 -0.00000000 0.00000000 -Au -2.04038469 -2.04038413 0.04588186 -0.00115597 -0.00115597 0.00115597 -Au -1.90101949 -5.89002458 3.89552232 0.00115597 0.00115597 -0.00115597 -3 -Lattice="-2.555061776 -0.0 -2.555061776 -0.0 -3.613389005 0.0 -1.84654974 1.806694503 4.401611515" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-22055.166251723633 REF_stress="5.5089456911967096e-06 2.9381043686382456e-05 5.5089456911967096e-06 -0.0 2.3872097995185745e-05 0.0" REF_cohesion_energy=-15.31205462543221 pbc="T T T" -Lu -2.08271994 0.00000000 2.08271994 -0.00000000 0.00000000 0.00000000 -Au -2.32713826 -1.80669450 -0.22792352 -0.00105210 0.00000000 0.00105210 -Au -4.39336339 -1.80669450 1.83830162 0.00105210 -0.00000000 -0.00105210 -2 -Lattice="1.947638608 -0.0 1.947638608 1.947638608 0.0 -1.947638608 0.0 3.953726652 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6301.971974299205 REF_stress="-0.00016251389789030294 -0.000170777316427098 -0.00016251389789030294 -0.0 0.0 -0.0" REF_cohesion_energy=-12.546075799805294 pbc="T T T" -Ru 1.94763806 1.97686307 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.94763806 -0.00000026 -1.94763861 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.096222471 0.0 2.096222471 2.096222471 -0.0 -2.096222471 0.0 3.713576778 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3891.790553444493 REF_stress="-1.8363152303989035e-05 -2.2953940379986292e-05 -1.8363152303989035e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-9.016838910442857 pbc="T T T" -Si 2.09622188 1.85678777 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000059 -0.00000062 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.968204306 0.0 1.968204306 1.968204306 0.0 -1.968204306 -1.968204306 5.921658953 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.953559721896 REF_stress="-0.00023321203426066072 -0.0001634320555055024 -0.00023321203426066072 0.0 0.0 -0.0" REF_cohesion_energy=-12.898700324396486 pbc="T T T" -Pd 1.96820375 2.00898891 0.00000000 0.00000000 -0.01143601 0.00000000 -Pd -0.00000056 3.91267005 0.00000000 -0.00000000 0.01143601 -0.00000000 -Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.03772894 -0.0 -3.03772894 3.03772894 -3.03772894 -0.0 -2.94482774 -2.94482774 2.94482774" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.826210959402 REF_stress="0.0007831884457651323 0.0007831884457651323 0.0007831884457651323 0.0025708413225584647 0.0025708413225584647 -0.0025708413225584647" REF_cohesion_energy=-12.305219845102329 pbc="T T T" -Bi -2.13220842 -2.13220842 -0.90551966 -0.11716594 -0.11716594 0.11716594 -Bi -2.80680517 -2.80680517 2.80680602 0.11716594 0.11716594 -0.11716594 -Au -0.95064232 -3.98837126 0.95064318 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-3.309671418 0.0 -3.309671418 3.309671418 -3.309671418 0.0 -1.871238112 -1.871238112 1.871238112" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18652.205951056236 REF_stress="3.029920130158191e-05 3.029920130158191e-05 3.029920130158191e-05 -4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-12.655312928036437 pbc="T T T" -Ho -0.14426814 -3.45393862 0.14426814 -0.00000000 0.00000000 0.00000000 -Au -1.41509687 -1.41509593 -1.89457455 -0.00000231 -0.00000231 0.00000231 -Au 2.99779870 -3.62154320 0.31187272 0.00000231 0.00000231 -0.00000231 -3 -Lattice="-1.98419526 0.0 -1.98419526 1.98419526 -1.98419526 0.0 -3.50659774 -3.50659774 3.50659774" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8509.661373438208 REF_stress="0.00013864179989511721 0.00013864179989511721 0.00013864179989511721 -0.0001762862621182947 -0.0001762862621182947 0.0001762862621182947" REF_cohesion_energy=-22.261962763308475 pbc="T T T" -Cr -3.34940880 -3.34940880 3.34940880 -0.00095671 -0.00095671 0.00095671 -Cr -1.83352234 -3.81771760 1.83352234 0.00095671 0.00095671 -0.00095671 -Au -1.83026433 -1.83026433 -0.15393093 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.627607967 -0.0 2.627607967 2.627607967 0.0 -2.627607967 -2.627607967 4.995243994 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8430.882527997075 REF_stress="0.0002203578276478684 0.0003029920130158191 0.0002203578276478684 0.0 0.0 0.0" REF_cohesion_energy=-11.256707916814776 pbc="T T T" -Sr 0.00000000 3.33016292 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.19774281 0.00000000 0.00000000 0.00538466 0.00000000 -Au 2.62760797 1.46733903 0.00000000 -0.00000000 -0.00538466 -0.00000000 -2 -Lattice="1.951927855 -0.0 1.951927855 1.951927855 -1.951927855 0.0 3.97669423 2.024766375 -2.024766375" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5931.1524344786885 REF_stress="9.181576151994517e-06 9.181576151994517e-06 9.181576151994517e-06 6.427103306396162e-06 6.427103306396162e-06 -6.427103306396162e-06" REF_cohesion_energy=-14.145962858889106 pbc="T T T" -Tc 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 3.94027497 0.03641926 -0.03641926 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-3.255044819 0.0 -3.255044819 3.255044819 -3.255044819 0.0 -2.793921812 -2.793921812 2.793921812" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.78917996621 REF_stress="-0.00012027864759112817 -0.00012027864759112817 -0.00012027864759112817 -4.5907880759972583e-05 -4.5907880759972583e-05 4.5907880759972583e-05" REF_cohesion_energy=-9.030052540990255 pbc="T T T" -Rb -0.77760099 -4.03264489 0.77760099 0.00000000 -0.00000000 0.00000000 -Au -1.55066998 -1.55066906 -1.70437483 -0.00000051 -0.00000051 0.00000051 -Au -0.46565501 -0.46565409 0.46565501 0.00000051 0.00000051 -0.00000051 -3 -Lattice="1.994016077 -0.0 1.994016077 1.994016077 0.0 -1.994016077 -1.994016077 9.820609817 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.214915990908 REF_stress="5.6925772142366004e-05 4.0398935068775876e-05 5.6925772142366004e-05 0.0 0.0 -0.0" REF_cohesion_energy=-6.255785492817267 pbc="T T T" -Ar 0.00000000 6.54707427 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.59943342 0.00000000 -0.00000000 -0.00048980 -0.00000000 -Au 1.99401608 2.67410531 0.00000000 0.00000000 0.00048980 0.00000000 -2 -Lattice="2.455907223 0.0 2.455907223 2.455907223 -0.0 -2.455907223 -0.0 3.627331569 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4096.9259594663845 REF_stress="3.764446222317752e-05 -4.3153407914374227e-05 3.764446222317752e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.566926435184541 pbc="T T T" -Te 2.45590653 1.81366544 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000069 -0.00000035 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.935738492 -0.0 2.935738492 2.935738492 -0.0 -2.935738492 0.0 4.151761569 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4594.085449222605 REF_stress="2.754472845598355e-05 2.754472845598355e-05 2.754472845598355e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-5.131149833225209 pbc="T T T" -Cs 2.93573766 2.07588078 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000083 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.110087051 0.0 -2.110087051 2.110087051 -2.110087051 0.0 -3.990327306 -3.990327306 3.990327306" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9130.986197701117 REF_stress="-9.548839198074298e-05 -9.548839198074298e-05 -9.548839198074298e-05 6.427103306396162e-06 6.427103306396162e-06 -6.427103306396162e-06" REF_cohesion_energy=-9.231375412417037 pbc="T T T" -Cd -1.95685596 -4.06694241 1.95685596 0.00000000 -0.00000000 0.00000000 -Au -2.03277038 -2.03276978 -0.07731667 -0.00119891 -0.00119891 0.00119891 -Au -0.00070128 -2.11078773 -2.10938577 0.00119891 0.00119891 -0.00119891 -3 -Lattice="-1.9248404 -0.0 -1.9248404 -0.0 -4.089560373 -0.0 -2.076492154 2.044780186 4.001332554" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10064.409507667968 REF_stress="6.794366352475943e-05 -0.0002433117680278547 6.794366352475943e-05 -0.0 -4.3153407914374227e-05 -0.0" REF_cohesion_energy=-18.175259322966667 pbc="T T T" -Re -2.02594139 0.00000000 2.02594139 -0.00000000 0.00000000 0.00000000 -Au -1.99701339 -2.04478019 0.07217299 0.00159074 0.00000000 -0.00159074 -Au -3.97970979 -2.04478019 2.05486939 -0.00159074 -0.00000000 0.00159074 -3 -Lattice="-2.172880082 0.0 -2.172880082 -0.0 -3.07288506 0.0 -2.979939981 1.53644253 5.152820063" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.061036084383 REF_stress="-0.0001101789138239342 -0.00011752417474552982 -0.0001101789138239342 -0.0 -7.345260921595614e-06 0.0" REF_cohesion_energy=-9.00755710876274 pbc="T T T" -Au -2.39554628 -1.53644253 0.22266811 -0.00136628 0.00000000 0.00136628 -Au -0.04635248 0.00000000 0.04635439 0.00136628 -0.00000000 -0.00136628 -Cl -2.71091937 0.00000000 2.71092128 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.885473022 -0.0 -1.885473022 -0.0 -4.443741444 -0.0 -1.963682062 2.221870722 3.849155084" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.677516723098 REF_stress="-0.0001918949415766854 -7.896155490715285e-05 -0.0001918949415766854 0.0 0.00023504834949105964 0.0" REF_cohesion_energy=-6.391954917793555 pbc="T T T" -Au -1.86107714 -2.22187099 -0.02439535 0.00864919 0.00000000 -0.00864919 -Au -0.05046413 -0.00000027 0.05046467 -0.00864919 -0.00000000 0.00864919 -He -1.93761167 -0.00000027 1.93761220 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.605850517 0.0 2.605850517 2.605850517 0.0 -2.605850517 -2.605850517 4.559891914 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16111.392031128547 REF_stress="-6.059840260316382e-05 -6.151656021836326e-05 -6.059840260316382e-05 0.0 0.0 -0.0" REF_cohesion_energy=-13.415257232147269 pbc="T T T" -Eu 0.00000000 3.03992869 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au 0.00000000 0.02078721 0.00000000 -0.00000000 0.00064149 -0.00000000 -Au 2.60585052 1.49917826 0.00000000 0.00000000 -0.00064149 0.00000000 -3 -Lattice="-2.140428981 0.0 -2.140428981 2.140428981 -2.140428981 0.0 -4.138269505 -4.138269505 4.138269505" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7047.667843919809 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 1.8363152303989035e-06 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-6.508511298708072 pbc="T T T" -Cd -0.03911364 -0.03911364 0.03911364 0.00102047 0.00102047 -0.00102047 -Cd -2.00625721 -4.14668619 2.00625721 -0.00102047 -0.00102047 0.00102047 -Au -2.09289991 -2.09289991 -0.04752907 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.972605268 -9.34e-07 2.972605735 2.972605735 -2.972605268 -9.34e-07 3.963474834 0.990870034 -0.990868632" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4757.493461375149 REF_stress="-8.630681582874845e-05 -8.630681582874845e-05 -8.630681582874845e-05 0.0 0.0 -0.0" REF_cohesion_energy=-7.174603958649641 pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.95434292 -0.99086808 0.99086808 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.60016833 0.0 2.60016833 2.60016833 0.0 -2.60016833 -2.60016833 4.537273881 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8496.23923643952 REF_stress="0.00012119680520632764 0.00011844233236072926 0.00012119680520632764 0.0 -0.0 -0.0" REF_cohesion_energy=-11.803608370919392 pbc="T T T" -Ca 0.00000000 3.02484913 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.03538613 0.00000000 -0.00000000 0.00021803 0.00000000 -Au 2.60016833 1.47703825 0.00000000 0.00000000 -0.00021803 -0.00000000 -3 -Lattice="-1.973324603 -0.0 -1.973324603 0.0 -2.793061034 -0.0 -3.000000085 1.396530517 4.973324688" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11533.378716257383 REF_stress="9.365207675034407e-05 6.702550590955998e-05 9.365207675034407e-05 0.0 0.00017536810450309527 -0.0" REF_cohesion_energy=-14.606561562282877 pbc="T T T" -Co -2.65777528 0.00000078 2.65777528 -0.00000000 -0.00000000 0.00000000 -Au -2.41249904 -1.39652974 0.43917444 0.00130483 0.00000000 -0.00130483 -Au -4.87637613 -1.39652974 2.90305152 -0.00130483 -0.00000000 0.00130483 -2 -Lattice="2.336632632 -0.0 2.336632632 2.336632632 0.0 -2.336632632 -0.0 3.661304408 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5702.960295959056 REF_stress="0.00024790255610385197 0.00026718386602304044 0.00024790255610385197 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.957574943155123 pbc="T T T" -In 2.33663197 1.83065153 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000066 -0.00000067 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.170925304 -0.0 2.170925304 2.170925304 -2.170925304 0.0 3.782326723 1.611401419 -1.611401419" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4262.68759291894 REF_stress="-0.00022770308856946402 -0.00022770308856946402 -0.00022770308856946402 0.0001597594250447046 0.0001597594250447046 -0.0001597594250447046" REF_cohesion_energy=-8.53590675848045 pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.06208867 -0.27976194 0.27976194 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.969933969 -0.0 -1.969933969 0.0 -3.952146754 -0.0 -2.021544629 1.976073377 3.991478599" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.307218119437 REF_stress="-0.00021025809388067445 0.00025708413225584645 -0.00021025809388067445 0.0 -2.2035782764786838e-05 -0.0" REF_cohesion_energy=-17.43081048753629 pbc="T T T" -Pt -3.97664250 -1.97607310 2.00670937 0.00147119 0.00000000 -0.00147119 -Pt -2.01917559 0.00000028 2.01917643 -0.00147119 0.00000000 0.00147119 -Au -1.98713673 -1.97607310 0.01720360 0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.926983199 -9.2e-07 2.926983658 2.926983658 -2.926983199 -9.2e-07 3.902653265 0.975670527 -0.975669147" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5000.1059246046825 REF_stress="-4.774419599037149e-05 -4.774419599037149e-05 -4.774419599037149e-05 9.181576151994517e-07 9.181576151994517e-07 -9.181576151994517e-07" REF_cohesion_energy=-10.162589882182147 pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 4.87831006 -0.97565680 0.97565680 0.00000000 -0.00000000 0.00000000 -3 -Lattice="2.307994046 -0.0 2.307994046 2.307994046 -0.0 -2.307994046 -2.307994046 4.197916318 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10346.454903464386 REF_stress="-0.00026718386602304044 -0.0002965649097094229 -0.00026718386602304044 0.0 0.0 -0.0" REF_cohesion_energy=-15.647682424685627 pbc="T T T" -Mn 0.00000000 2.79861023 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.30799405 4.14924121 0.00000000 0.00000000 0.00196947 -0.00000000 -Au 2.30799405 1.44797924 0.00000000 -0.00000000 -0.00196947 0.00000000 -3 -Lattice="-2.528605371 0.0 -2.528605371 -0.0 -3.575756343 0.0 -2.864559185 1.787878172 5.393164556" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-29259.71661385964 REF_stress="-0.0001863859958854887 -0.00018914046873108706 -0.0001863859958854887 0.0 1.9281309919188485e-05 -0.0" REF_cohesion_energy=-10.458733867541014 pbc="T T T" -Tm -0.21811924 0.00000000 0.21811924 0.00196972 -0.00000000 -0.00196972 -Tm -2.53445603 0.00000000 2.53445603 -0.00196972 0.00000000 0.00196972 -Au -2.64059032 -1.78787817 0.11198495 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.805928652 0.0 -2.805928652 0.0 -3.968184185 0.0 -4.064437581 1.984092092 6.870366233" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.990215794907 REF_stress="0.00021852151241746952 7.804339729195339e-05 0.00021852151241746952 0.0 -0.00014047811512551611 -0.0" REF_cohesion_energy=-6.337118132207252 pbc="T T T" -K -0.49970900 0.00000000 0.49970900 -0.03116203 0.00000000 0.03116203 -K -3.14522520 0.00000000 3.14522520 0.03116203 -0.00000000 -0.03116203 -Au -3.22543143 -1.98409209 0.41950278 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.436359091 0.0 2.436359091 2.436359091 0.0 -2.436359091 -2.436359091 4.631933406 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4629.696517210813 REF_stress="-0.00011476970189993147 -0.0001900586263462865 -0.00011476970189993147 -0.0 -0.0 0.0" REF_cohesion_energy=-8.682890330152986 pbc="T T T" -Mg 2.43635840 1.43383644 0.00000000 -0.00000000 0.00074202 0.00000000 -Mg -0.00000069 3.19809959 0.00000000 0.00000000 -0.00074202 -0.00000000 -Au 2.43635840 4.63193472 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.53288926 -0.0 -2.53288926 0.0 -3.582043962 -0.0 -2.175796837 1.791021981 4.708686097" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.79241274072 REF_stress="-0.00017353178927269637 -0.0003002375401702207 -0.00017353178927269637 -0.0 -0.00012578759328232489 0.0" REF_cohesion_energy=-11.856761205421208 pbc="T T T" -Bi -2.41385833 -1.79102198 -0.11903021 -0.00000000 -0.00000000 0.00000000 -Au -4.60491780 -1.79102198 2.07202925 0.00199492 0.00000000 -0.00199492 -Au -2.39859570 0.00000000 2.39859642 -0.00199492 -0.00000000 0.00199492 -3 -Lattice="-3.335930712 -0.0 -3.335930712 3.335930712 -3.335930712 -0.0 -1.822853885 -1.822853885 1.822853885" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16672.969986253807 REF_stress="0.00030115569778542016 0.00030115569778542016 0.00030115569778542016 6.518919067916107e-05 6.518919067916107e-05 -6.518919067916107e-05" REF_cohesion_energy=-13.2606310187075 pbc="T T T" -Gd -0.10325919 -3.43918896 0.10325919 0.00000000 0.00000000 0.00000000 -Au -1.41578727 -1.41578632 -1.92014345 -0.00000180 -0.00000180 0.00000180 -Au -0.30380794 -0.30380699 0.30380794 0.00000180 0.00000180 -0.00000180 -3 -Lattice="-2.747156554 0.0 -2.747156554 -0.0 -3.884051313 0.0 -1.756232385 1.942025657 4.503388939" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.794049793316 REF_stress="-0.00018546783827028926 -0.00014047811512551611 -0.00018546783827028926 0.0 5.32531416815682e-05 -0.0" REF_cohesion_energy=-11.84564739801499 pbc="T T T" -Tb -0.13689948 0.00000000 0.13689948 -0.00562506 0.00000000 0.00562506 -Tb -1.94964147 0.00000000 1.94964147 0.00562506 -0.00000000 -0.00562506 -Au -2.41684875 -1.94202566 -0.33030780 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.050340131 0.0 -2.050340131 -0.0 -2.899618837 0.0 -2.496283325 1.449809419 4.546623456" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7858.923814151844 REF_stress="0.0001652683707359013 -9.089760390474572e-05 0.0001652683707359013 -0.0 -0.00025708413225584645 -0.0" REF_cohesion_energy=-12.351301046064691 pbc="T T T" -Be -2.34763453 0.00000000 2.34763646 0.00000000 -0.00000000 -0.00000000 -Au -2.36987553 -1.44980942 0.31953733 0.01168309 0.00000000 -0.01168309 -Au -4.37573366 -1.44980942 2.32539546 -0.01168309 0.00000000 0.01168309 -3 -Lattice="-2.110380999 -0.0 -2.110380999 0.0 -4.115152258 -0.0 -2.059350031 2.057576129 4.16973103" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11696.122420433097 REF_stress="0.00012119680520632764 -0.00012578759328232489 0.00012119680520632764 -0.0 -9.824286482634133e-05 0.0" REF_cohesion_energy=-8.315499862497745 pbc="T T T" -Hg -2.09337048 -2.05757723 -0.01700992 -0.00000000 -0.00000000 0.00000000 -Au -4.15887613 -2.05757723 2.04849573 0.00071734 0.00000000 -0.00071734 -Au -2.08721485 -0.00000110 2.08721545 -0.00071734 -0.00000000 0.00071734 -3 -Lattice="-2.060777067 1.8e-08 -2.060777047 3.1e-08 -2.884053568 -5e-09 -2.90825649 1.442026824 4.969033498" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4045.6913853620817 REF_stress="-0.0001615957402751035 0.0003057464858614174 -0.0001615957402751035 -0.0 -4.0398935068775876e-05 0.0" REF_cohesion_energy=-14.260726946081832 pbc="T T T" -Si -4.95109226 -1.44202421 2.89031607 -0.00072068 -0.00000000 0.00072068 -Si -2.64370412 0.00000263 2.64370499 0.00072428 -0.00000000 -0.00072428 -Au -2.34327008 -1.44202423 0.28249386 -0.00000386 0.00000026 0.00000360 -3 -Lattice="2.065660846 0.0 2.065660846 2.065660846 0.0 -2.065660846 -2.065660846 10.716701177 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4883.684175782263 REF_stress="-0.00025983860510144484 1.1936048997592873e-05 -0.00025983860510144484 0.0 0.0 0.0" REF_cohesion_energy=-2.1162267423833327 pbc="T T T" -Ar 2.06566026 3.59709824 0.00000000 0.00000000 -0.00588988 0.00000000 -Ar -0.00000058 7.11960293 0.00000000 -0.00000000 0.00588988 -0.00000000 -Au -0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.613016777 -0.0 -2.613016777 -0.0 -3.695288353 -0.0 -1.927625974 1.847644177 4.540642751" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.244797426141 REF_stress="2.66265708407841e-05 0.0001882223111158876 2.66265708407841e-05 0.0 0.00015608679458390678 -0.0" REF_cohesion_energy=-14.111636659541546 pbc="T T T" -Pm -2.15608847 0.00000000 2.15609093 0.00000000 0.00000000 -0.00000000 -Au -2.36905966 -1.84764418 -0.24395465 0.00066334 0.00000000 -0.00066334 -Au -4.55613405 -1.84764418 1.94311974 -0.00066334 -0.00000000 0.00066334 -2 -Lattice="3.271778154 -1.028e-06 3.271778668 3.271778668 -3.271778154 -1.028e-06 4.362352806 1.090575167 -1.090573624" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9586.01276995343 REF_stress="1.8363152303989035e-06 1.8363152303989035e-06 1.8363152303989035e-06 0.0 0.0 -0.0" REF_cohesion_energy=-7.257242381929245 pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 5.45295481 -1.09060201 1.09060201 0.00000000 0.00000000 -0.00000000 -3 -Lattice="1.891717821 0.0 1.891717821 1.891717821 0.0 -1.891717821 -1.891717821 5.333756088 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9481.226431453702 REF_stress="-0.00011936048997592872 0.00016985915881189857 -0.00011936048997592872 0.0 -0.0 -0.0" REF_cohesion_energy=-21.962301330602713 pbc="T T T" -Mn 1.89171729 2.04702539 0.00000000 -0.00000000 0.00440224 0.00000000 -Mn -0.00000054 3.28673070 0.00000000 0.00000000 -0.00440224 -0.00000000 -Au -0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.652443614 0.0 2.652443614 2.652443614 -0.0 -2.652443614 -0.0 3.751121794 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4692.568945084023 REF_stress="9.365207675034407e-05 9.365207675034407e-05 9.365207675034407e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-7.0598956558624195 pbc="T T T" -Sr 2.65244286 1.87556090 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.149626452 -0.0 2.149626452 2.149626452 0.0 -2.149626452 -2.149626452 4.296702959 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9463.968560914265 REF_stress="3.672630460797807e-06 4.866235360557094e-05 3.672630460797807e-06 -0.0 0.0 0.0" REF_cohesion_energy=-12.839730141764448 pbc="T T T" -Cu 2.14962584 1.52987404 0.00000000 0.00000000 -0.00005554 -0.00000000 -Cu -0.00000061 2.76682892 0.00000000 -0.00000000 0.00005554 0.00000000 -Au -0.00000061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.391813955 -0.0 -2.391813955 2.391813955 -2.391813955 -0.0 -1.62904814 -1.62904814 1.62904814" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3767.7212592041906 REF_stress="-8.079787013755175e-05 -8.079787013755175e-05 -8.079787013755175e-05 -1.9281309919188485e-05 -1.9281309919188485e-05 1.9281309919188485e-05" REF_cohesion_energy=-9.030701924900313 pbc="T T T" -H -0.54301594 -0.54301594 0.54301594 0.00000000 0.00000000 -0.00000000 -H 0.25425538 -2.13755857 -0.25425538 -0.00000000 -0.00000000 0.00000000 -Au -1.34028726 -1.34028726 -1.05152670 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.141666449 -0.0 -2.141666449 2.141666449 -2.141666449 0.0 -3.618276343 -3.618276343 3.618276343" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8000.8395451098795 REF_stress="-0.00012119680520632764 -0.00012119680520632764 -0.00012119680520632764 4.0398935068775876e-05 4.0398935068775876e-05 -4.0398935068775876e-05" REF_cohesion_energy=-12.571088297319875 pbc="T T T" -Al -1.69829502 -3.83996087 1.69829502 0.00000000 -0.00000000 0.00000000 -Au -1.99963290 -1.99963230 -0.14203355 0.01672348 0.01672348 -0.01672348 -Au -3.53862359 -3.53862299 3.53862359 -0.01672348 -0.01672348 0.01672348 -2 -Lattice="2.183253986 -0.0 2.183253986 2.183253986 -0.0 -2.183253986 0.0 3.202045242 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10014.039888352965 REF_stress="0.00022127598526306785 0.0004214343453765483 0.00022127598526306785 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.954755382665098 pbc="T T T" -Zn 2.18325337 1.60102235 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000062 -0.00000027 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.982691464 0.0 1.982691464 1.982691464 0.0 -1.982691464 -1.982691464 6.56418771 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7595.72870424884 REF_stress="0.00014231443035591501 -0.00028187438786623164 0.00014231443035591501 -0.0 0.0 0.0" REF_cohesion_energy=-24.794040554539606 pbc="T T T" -Ta 1.98269090 2.16521389 0.00000000 0.00000000 -0.01274907 0.00000000 -Ta -0.00000056 4.39898124 0.00000000 -0.00000000 0.01274907 -0.00000000 -Au 1.98269090 0.00000371 1.98269146 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.118249722 -0.0 -2.118249722 2.118249722 -2.118249722 -0.0 -4.503852056 -4.503852056 4.503852056" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8990.83850681755 REF_stress="-1.744499468878958e-05 -1.744499468878958e-05 -1.744499468878958e-05 -8.630681582874845e-05 -8.630681582874845e-05 8.630681582874845e-05" REF_cohesion_energy=-8.336802008050654 pbc="T T T" -K -2.29648609 -4.41473491 2.29648609 0.00000000 0.00000000 0.00000000 -Au -2.14355444 -2.14355354 0.02530472 -0.00156760 -0.00156760 0.00156760 -Au -0.06381540 -0.06381450 0.06381540 0.00156760 0.00156760 -0.00156760 -3 -Lattice="-2.031328948 0.0 -2.031328948 2.031328948 -2.031328948 0.0 -4.309529598 -4.309529598 4.309529598" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.07386816926 REF_stress="-8.906128867434682e-05 -8.906128867434682e-05 -8.906128867434682e-05 0.00012670575089752432 0.00012670575089752432 -0.00012670575089752432" REF_cohesion_energy=-9.404942144659799 pbc="T T T" -Na -2.19591008 -4.22723845 2.19591008 0.00000000 -0.00000000 -0.00000000 -Au -2.11853194 -2.11853137 0.08720299 -0.01112619 -0.01112619 0.01112619 -Au -4.30461717 -6.33594554 2.27328822 0.01112619 0.01112619 -0.01112619 -2 -Lattice="2.497056293 -0.0 2.497056293 2.497056293 -0.0 -2.497056293 0.0 3.531382141 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14202.641346735467 REF_stress="-0.00015608679458390678 -0.00014506890320151335 -0.00015608679458390678 -0.0 0.0 -0.0" REF_cohesion_energy=-8.361849427366906 pbc="T T T" -Dy 2.49705559 1.76569107 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.014261542 0.0 2.014261542 2.014261542 -0.0 -2.014261542 -2.014261542 6.204664061 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11384.02057983764 REF_stress="-0.00026902018125343936 -0.00022311230049346675 -0.00026902018125343936 0.0 -0.0 0.0" REF_cohesion_energy=-11.228180388139663 pbc="T T T" -Ag 0.00000000 4.13644214 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 2.01426154 6.19076716 0.00000000 -0.00000000 -0.00166273 0.00000000 -Au 2.01426154 2.08211711 0.00000000 0.00000000 0.00166273 -0.00000000 -3 -Lattice="2.347127305 -0.0 2.347127305 2.347127305 0.0 -2.347127305 -2.347127305 6.622520064 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4839.301879572168 REF_stress="4.866235360557094e-05 -0.00012027864759112817 4.866235360557094e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-6.396325975488253 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Br 2.34712730 1.73513338 0.00000000 -0.00000000 -0.00257547 -0.00000000 -Br 0.00000000 4.88738668 0.00000000 0.00000000 0.00257547 0.00000000 -2 -Lattice="2.988260376 -9.39e-07 2.988260846 2.988260846 -2.988260376 -9.39e-07 3.984389243 0.996129337 -0.996127928" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10205.72392731579 REF_stress="-6.794366352475943e-05 -6.794366352475943e-05 -6.794366352475943e-05 3.672630460797807e-06 3.672630460797807e-06 -3.672630460797807e-06" REF_cohesion_energy=12.275145904808596 pbc="T T T" -Ce 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au 4.98045523 -0.99606599 0.99606599 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.443463994 -0.0 -2.443463994 0.0 -3.455535637 -0.0 -1.75299582 1.727767818 4.196459814" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.208273754219 REF_stress="-0.00011293338666953257 4.2235250299174776e-05 -0.00011293338666953257 0.0 0.00015516863696870734 -0.0" REF_cohesion_energy=-11.477628271619324 pbc="T T T" -Ga -1.98315188 0.00000000 1.98315188 -0.00000000 -0.00000000 0.00000000 -Au -2.23017222 -1.72776782 -0.21329177 0.01419686 0.00000000 -0.01419686 -Au 0.01686428 0.00000000 -0.01686428 -0.01419686 -0.00000000 0.01419686 -3 -Lattice="-1.898690423 -0.0 -1.898690423 1.898690423 -1.898690423 0.0 -3.566911184 -3.566911184 3.566911184" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.30202420226 REF_stress="-0.00018363152303989033 -0.00018363152303989033 -0.00018363152303989033 6.427103306396162e-06 6.427103306396162e-06 -6.427103306396162e-06" REF_cohesion_energy=-15.552742704558113 pbc="T T T" -Ni -3.49627412 -3.49627412 3.49627412 0.00020080 0.00020080 -0.00020080 -Ni -1.81568122 -3.71437164 1.81568122 -0.00020080 -0.00020080 0.00020080 -Au -1.82186729 -1.82186729 -0.07682313 0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.458943482 -0.0 2.458943482 2.458943482 0.0 -2.458943482 0.0 3.477473715 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18316.247207356155 REF_stress="0.00020842177865027553 0.00020474914818947773 0.00020842177865027553 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.50978091005527 pbc="T T T" -Lu 2.45894279 1.73873686 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.98890372 -0.0 1.98890372 1.98890372 -0.0 -1.98890372 -1.98890372 5.729443875 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10339.139967961655 REF_stress="-0.00022586677333906514 0.0002203578276478684 -0.00022586677333906514 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.400396597255167 pbc="T T T" -Cu 0.00000000 3.81962878 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 1.98890372 5.60063302 0.00000000 0.00000000 0.00401246 -0.00000000 -Au 1.98890372 2.03862454 0.00000000 -0.00000000 -0.00401246 0.00000000 -3 -Lattice="-1.942359669 0.0 -1.942359669 1.942359669 -1.942359669 0.0 -3.971915161 -3.971915161 3.971915161" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8125.455516052041 REF_stress="0.0002681020236382399 0.0002681020236382399 0.0002681020236382399 0.00015241416412310898 0.00015241416412310898 -0.00015241416412310898" REF_cohesion_energy=-25.559343464541598 pbc="T T T" -Tc -3.89284823 -5.83520735 1.95048911 0.00525431 0.00525431 -0.00525431 -Tc -2.07955769 -4.02191681 2.07955824 -0.00525431 -0.00525431 0.00525431 -Au -1.97142522 -1.97142467 0.02906610 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.649055997 -0.0 -2.649055997 -0.0 -3.746196391 0.0 -1.926398672 1.873098195 4.575454669" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13944.898132285545 REF_stress="-0.0001597594250447046 -0.00014506890320151335 -0.0001597594250447046 0.0 2.4790255610385195e-05 0.0" REF_cohesion_energy=7.217711587154554 pbc="T T T" -Ce -2.16728495 0.00000000 2.16728495 -0.00000000 0.00000000 0.00000000 -Au -2.39481596 -1.87309820 -0.25424003 0.00128967 -0.00000000 -0.00128967 -Au -0.01335526 0.00000000 0.01335526 -0.00128967 0.00000000 0.00128967 -3 -Lattice="-2.509892992 0.0 -2.509892992 0.0 -3.549521333 -0.0 -1.671450853 1.774760667 4.181343845" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10376.627543457615 REF_stress="-0.0002745291269446361 -0.0001827133654246909 -0.0002745291269446361 0.0 9.181576151994517e-05 -0.0" REF_cohesion_energy=-12.564024299115772 pbc="T T T" -Ge -1.95093241 0.00000000 1.95093241 -0.00000000 -0.00000000 0.00000000 -Au -2.22735697 -1.77476067 -0.28253602 0.00397184 0.00000000 -0.00397184 -Au -0.00305700 0.00000000 0.00305700 -0.00397184 -0.00000000 0.00397184 -3 -Lattice="-1.984876625 -0.0 -1.984876625 1.984876625 -1.984876625 0.0 -4.033339862 -4.033339862 4.033339862" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10065.292210266052 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 1.9281309919188485e-05 0.0001900586263462865 0.0001900586263462865 -0.0001900586263462865" REF_cohesion_energy=-19.057961921051174 pbc="T T T" -Re -2.02726742 -4.01214348 2.02726742 -0.00000000 0.00000000 0.00000000 -Au -2.03772882 -2.03772826 0.05285219 -0.00132489 -0.00132489 0.00132489 -Au -2.01680602 -5.98655871 4.00168265 0.00132489 0.00132489 -0.00132489 -3 -Lattice="-1.973357954 -0.0 -1.973357954 0.0 -3.785187961 -0.0 -1.994951765 1.89259398 3.968309719" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9140.112385091952 REF_stress="-8.906128867434682e-05 2.2035782764786838e-05 -8.906128867434682e-05 0.0 7.712523967675394e-05 0.0" REF_cohesion_energy=-26.151154999852224 pbc="T T T" -Os -3.88739897 -1.89259454 1.91404158 0.00352061 0.00000000 -0.00352061 -Os -2.06866402 -0.00000056 2.06866458 -0.00352061 0.00000000 0.00352061 -Au -1.98055561 -1.89259454 0.00719822 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.476595116 0.0 -2.476595116 2.476595116 -2.476595116 -0.0 -3.667934124 -3.667934124 3.667934124" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7667.868013932307 REF_stress="0.00016067758265990404 0.00016067758265990404 0.00016067758265990404 -0.0003103372739374147 -0.0003103372739374147 0.0003103372739374147" REF_cohesion_energy=-9.979342552606795 pbc="T T T" -In -0.09303236 -0.09303236 0.09303236 0.01277401 0.01277401 -0.01277401 -In -1.52672535 -4.00332047 1.52672535 -0.01277401 -0.01277401 0.01277401 -Au -2.04817641 -2.04817641 -0.42841870 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-3.127250217 -0.0 -3.127250217 3.127250217 -3.127250217 0.0 -4.056834067 -4.056834067 4.056834067" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.829213206016 REF_stress="-0.0011963593726048857 -0.0011963593726048857 -0.0011963593726048857 -0.00014139627274071558 -0.00014139627274071558 0.00014139627274071558" REF_cohesion_energy=-8.927885001796312 pbc="T T T" -Sr -0.36690696 -0.36690696 0.36690696 -0.14545733 -0.14545733 0.14545733 -Sr -1.29523083 -4.42248105 1.29523083 0.14545733 0.14545733 -0.14545733 -Au -2.39469400 -2.39469400 -0.73255621 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="2.935916567 -0.0 2.935916567 2.935916567 -2.935916567 0.0 3.925533337 0.98961677 -0.98961677" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8811.53670345131 REF_stress="-0.0001634320555055024 -0.0001634320555055024 -0.0001634320555055024 -0.0003057464858614174 -0.0003057464858614174 0.0003057464858614174" REF_cohesion_energy=-5.297696184808956 pbc="T T T" -Au 4.89868206 -0.97314899 0.97314899 0.00000000 0.00000000 0.00000000 -I -0.00000117 0.00000090 -0.00000090 0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.924927879 -9.19e-07 2.924928338 2.924928338 -2.924927879 -9.19e-07 3.899874642 0.974947224 -0.974945845" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15678.274366358095 REF_stress="-7.345260921595614e-06 -7.345260921595614e-06 -7.345260921595614e-06 -2.7544728455983548e-06 -2.7544728455983548e-06 2.7544728455983548e-06" REF_cohesion_energy=-7.723643670993624 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 4.87486543 -0.97499079 0.97499079 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.012207877 0.0 -2.012207877 2.012207877 -2.012207877 0.0 -3.974996897 -3.974996897 3.974996897" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.127687685894 REF_stress="6.610734829436053e-05 6.610734829436053e-05 6.610734829436053e-05 0.0003204370077046086 0.0003204370077046086 -0.0003204370077046086" REF_cohesion_energy=-12.425102008994145 pbc="T T T" -Pd -1.97926254 -3.99146985 1.97926254 0.00000000 -0.00000000 0.00000000 -Au -2.01711484 -2.01711427 0.00490696 -0.01790233 -0.01790233 0.01790233 -Au -3.95361812 -3.95361755 3.95361812 0.01790233 0.01790233 -0.01790233 -3 -Lattice="2.533878318 -0.0 2.533878318 2.533878318 -0.0 -2.533878318 -2.533878318 4.865308968 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9992.79242199259 REF_stress="-8.997944628954627e-05 -7.528892444635504e-05 -8.997944628954627e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.856770457290622 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 2.53387832 1.76892283 0.00000000 -0.00000000 -0.00032756 0.00000000 -Au 0.00000000 3.09638614 0.00000000 0.00000000 0.00032756 -0.00000000 -3 -Lattice="-2.475543296 -0.0 -2.475543296 2.475543296 -2.475543296 -0.0 -3.027141825 -3.027141825 3.027141825" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9539.082227782217 REF_stress="-0.00012119680520632764 -0.00012119680520632764 -0.00012119680520632764 2.2953940379986292e-05 2.2953940379986292e-05 -2.2953940379986292e-05" REF_cohesion_energy=-13.305501421516965 pbc="T T T" -Ge -2.51392886 -0.03838627 -2.43715598 -0.00598604 -0.00598604 0.00598604 -Ge -1.15452680 -3.63007080 1.15452856 0.00598604 0.00598604 -0.00598604 -Au -1.83422783 -1.83422853 -0.64131371 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.01529292 -0.0 -2.01529292 2.01529292 -2.01529292 0.0 -3.730099406 -3.730099406 3.730099406" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.39072363517 REF_stress="0.00036909936131017954 0.00036909936131017954 0.00036909936131017954 5.2334984066368754e-05 5.2334984066368754e-05 -5.2334984066368754e-05" REF_cohesion_energy=-7.337228346670599 pbc="T T T" -Zn -1.69054814 -5.72113284 3.70584049 0.00030108 0.00030108 -0.00030108 -Zn -1.83922871 -3.85452049 1.83922814 -0.00030108 -0.00030108 0.00030108 -Au -1.91513164 -1.91513050 -0.10016185 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.146431188 0.0 2.146431188 2.146431188 -0.0 -2.146431188 -2.146431188 5.662863627 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11221.744935002258 REF_stress="1.3772364227991774e-05 0.00026351123556224264 1.3772364227991774e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-10.63395599335854 pbc="T T T" -Ga 2.14643058 1.81398772 0.00000000 0.00000000 0.00070654 -0.00000000 -Ga -0.00000061 3.84887590 0.00000000 -0.00000000 -0.00070654 0.00000000 -Au -0.00000061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.611724022 -0.0 2.611724022 2.611724022 0.0 -2.611724022 -2.611724022 4.577837003 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15123.244804228987 REF_stress="0.00012027864759112817 0.0002469843984886525 0.00012027864759112817 -0.0 0.0 0.0" REF_cohesion_energy=-14.111643462387292 pbc="T T T" -Pm 0.00000000 3.05189210 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au 2.61172402 4.60075373 0.00000000 -0.00000000 -0.00049648 -0.00000000 -Au 2.61172402 1.50303046 0.00000000 0.00000000 0.00049648 0.00000000 -2 -Lattice="2.10464897 0.0 2.10464897 2.10464897 -2.10464897 -0.0 4.243325641 2.138676671 -2.138676671" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5032.960335050918 REF_stress="-0.00014506890320151335 -0.00014506890320151335 -0.00014506890320151335 0.00027728359979023443 0.00027728359979023443 -0.00027728359979023443" REF_cohesion_energy=-5.408179678417582 pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 4.22631179 0.01701385 -0.01701385 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.033427293 -0.0 -2.033427293 0.0 -2.875700611 -0.0 -2.431563475 1.437850306 4.464990769" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.113024812084 REF_stress="0.00024055729518225634 0.00022862124618466345 0.00024055729518225634 0.0 -1.1936048997592873e-05 -0.0" REF_cohesion_energy=-12.317229314704491 pbc="T T T" -Au -2.30848599 -1.43785031 0.27505956 -0.00334218 0.00000000 0.00334218 -Au -4.32264384 -1.43785031 2.28921741 0.00334218 0.00000000 -0.00334218 -N -2.29885127 0.00000000 2.29885213 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.316504229 0.0 -3.316504229 3.316504229 -3.316504229 0.0 -1.861713706 -1.861713706 1.861713706" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.224155406948 REF_stress="0.00027820175740543384 0.00027820175740543384 0.00027820175740543384 -3.488998937757916e-05 -3.488998937757916e-05 3.488998937757916e-05" REF_cohesion_energy=-12.8278874467469 pbc="T T T" -Dy -0.13564181 -3.45214511 0.13564181 -0.00000000 -0.00000000 -0.00000000 -Au -1.41578842 -1.41578748 -1.90071581 0.00000489 0.00000489 -0.00000489 -Au -0.31028573 -0.31028479 0.31028573 -0.00000489 -0.00000489 0.00000489 -2 -Lattice="2.032745826 -0.0 2.032745826 2.032745826 -2.032745826 0.0 3.860432175 1.827686349 -1.827686349" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10013.873073998284 REF_stress="-2.8462886071183002e-05 -2.8462886071183002e-05 -2.8462886071183002e-05 2.754472845598355e-05 2.754472845598355e-05 -2.754472845598355e-05" REF_cohesion_energy=-5.787941027983834 pbc="T T T" -Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 3.96296191 -0.10252974 0.10252974 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.03780839 -0.0 2.03780839 2.03780839 0.0 -2.03780839 0.0 4.532577032 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5033.17504865222 REF_stress="-0.00017904073496389307 -8.722497344394792e-05 -0.00017904073496389307 -0.0 0.0 -0.0" REF_cohesion_energy=-5.622893279719392 pbc="T T T" -Na 2.03780781 2.26628888 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000058 0.00000037 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.942308733 -9.25e-07 2.942309196 2.942309196 -2.942308733 -9.25e-07 3.92309479 0.980786519 -0.980785132" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12933.948434698512 REF_stress="-2.8462886071183002e-05 -2.8462886071183002e-05 -2.8462886071183002e-05 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-8.355850115513022 pbc="T T T" -Gd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 4.90385636 -0.98076157 0.98076157 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-2.793686483 -0.0 -2.793686483 2.793686483 -2.793686483 0.0 -3.741198717 -3.741198717 3.741198717" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-26087.067127746683 REF_stress="-0.00033604568716299934 -0.00033604568716299934 -0.00033604568716299934 -2.0199467534387938e-05 -2.0199467534387938e-05 2.0199467534387938e-05" REF_cohesion_energy=-10.316163446583232 pbc="T T T" -Ho -0.23772411 -0.23772411 0.23772411 0.00568317 0.00568317 -0.00568317 -Ho -1.32518009 -4.11886658 1.32518009 -0.00568317 -0.00568317 0.00568317 -Au -2.17829534 -2.17829534 -0.61539114 0.00000000 -0.00000000 0.00000000 -2 -Lattice="1.900356674 0.0 1.900356674 1.900356674 -0.0 -1.900356674 0.0 4.100276943 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.571432545326 REF_stress="-5.7843929757565454e-05 -3.672630460797807e-06 -5.7843929757565454e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.644003548626642 pbc="T T T" -V 1.90035614 2.05013820 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.90035614 4.10027667 1.90035667 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.49151086 -0.0 2.49151086 2.49151086 0.0 -2.49151086 -2.49151086 4.328884579 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9012.139465860555 REF_stress="-4.866235360557094e-05 2.2035782764786838e-05 -4.866235360557094e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-17.37603032775405 pbc="T T T" -Hf 0.00000000 2.88592247 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.01017716 0.00000000 0.00000000 -0.00092174 -0.00000000 -Au 2.49151086 1.43278320 0.00000000 -0.00000000 0.00092174 0.00000000 -2 -Lattice="2.500903631 0.0 2.500903631 2.500903631 -0.0 -2.500903631 0.0 3.536814491 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13543.559591691983 REF_stress="-0.00017444994688789583 -0.0001762862621182947 -0.00017444994688789583 0.0 -0.0 0.0" REF_cohesion_energy=-8.527005168283722 pbc="T T T" -Tb 2.50090292 1.76840725 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.711856906 0.0 -2.711856906 -0.0 -3.835144478 0.0 -3.578103384 1.917572239 6.289960291" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5645.879899306515 REF_stress="-4.6826038375172033e-05 3.1217358916781356e-05 -4.6826038375172033e-05 0.0 7.804339729195339e-05 -0.0" REF_cohesion_energy=-8.978571102295064 pbc="T T T" -Sr -0.38889739 0.00000000 0.38889739 0.05456215 -0.00000000 -0.05456215 -Sr -2.90045691 0.00000000 2.90045691 -0.05456215 0.00000000 0.05456215 -Au -3.00060560 -1.91757224 0.28874870 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.214452785 -0.0 2.214452785 2.214452785 0.0 -2.214452785 -2.214452785 5.386819346 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.218565001464 REF_stress="-0.00018179520780949143 -0.0003039101706310185 -0.00018179520780949143 -0.0 -0.0 0.0" REF_cohesion_energy=-15.22325273554452 pbc="T T T" -P 2.21445216 3.05698344 0.00000000 0.00000000 0.00580504 0.00000000 -P -0.00000063 2.32983591 0.00000000 -0.00000000 -0.00580504 -0.00000000 -Au -0.00000063 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.105261268 -0.0 -3.105261268 3.105261268 -3.105261268 -0.0 -3.754752788 -3.754752788 3.754752788" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10627.58404774755 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 -7.345260921595614e-06 -7.345260921595614e-06 7.345260921595614e-06" REF_cohesion_energy=-5.476440908551012 pbc="T T T" -Au -1.66087911 -1.66087911 -1.44438128 0.00000000 0.00000000 -0.00000000 -Au -0.62579192 -0.62579192 0.62579280 -0.00000000 -0.00000000 0.00000000 -Xe -1.46808128 -4.57334254 1.46808216 -0.00000000 0.00000000 0.00000000 -3 -Lattice="2.616124173 -0.0 2.616124173 2.616124173 0.0 -2.616124173 -2.616124173 4.306781774 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9987.531301878253 REF_stress="-0.00014231443035591501 0.00014598706081671281 -0.00014231443035591501 -0.0 0.0 -0.0" REF_cohesion_energy=-12.059296316452674 pbc="T T T" -Sb 0.00000000 2.87118708 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.01555053 0.00000000 -0.00000000 -0.00385845 -0.00000000 -Au 2.61612417 1.42004186 0.00000000 0.00000000 0.00385845 0.00000000 -3 -Lattice="-1.960859995 -0.0 -1.960859995 0.0 -3.672041528 -0.0 -2.091325035 1.836020764 4.052185029" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11922.578202997294 REF_stress="0.00012670575089752432 0.00028646517594222896 0.00012670575089752432 -0.0 0.00014047811512551611 0.0" REF_cohesion_energy=-15.149999929293699 pbc="T T T" -Fe -2.04783728 0.00000000 2.04783728 -0.00000000 -0.00000000 0.00000000 -Au -2.05766699 -1.83602076 0.09680700 0.01001213 0.00000000 -0.01001213 -Au -3.99886756 -1.83602076 2.03800757 -0.01001213 -0.00000000 0.01001213 -3 -Lattice="-1.995251953 0.0 -1.995251953 -0.0 -4.32893014 0.0 -2.528016272 2.16446507 4.523268225" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4231.441458117824 REF_stress="0.00025800228987104596 0.00019924020249828103 0.00025800228987104596 0.0 6.335287544876216e-05 0.0" REF_cohesion_energy=-12.93438694620454 pbc="T T T" -As -0.29470560 0.00000000 0.29470560 -0.00130098 0.00000000 0.00130098 -As -2.05572198 0.00000000 2.05572198 0.00130098 -0.00000000 -0.00130098 -Au -2.17283977 -2.16446507 0.17758782 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.450853106 0.0 2.450853106 2.450853106 -2.450853106 -0.0 3.77843209 1.327578984 -1.327578984" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4189.285959110958 REF_stress="-2.7544728455983548e-06 -2.7544728455983548e-06 -2.7544728455983548e-06 2.1117625149587388e-05 2.1117625149587388e-05 -2.1117625149587388e-05" REF_cohesion_energy=-5.349250787437995 pbc="T T T" -Au 4.34006851 -0.56163597 0.56163597 0.00000000 0.00000000 -0.00000000 -Cl -0.00000064 0.00000109 -0.00000109 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.495372769 0.0 2.495372769 2.495372769 0.0 -2.495372769 0.0 3.528989556 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5706.773610584864 REF_stress="-0.00020015836011348046 -0.00020015836011348046 -0.00020015836011348046 0.0 -0.0 0.0" REF_cohesion_energy=-6.2255313872638 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.49537277 1.76449478 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.68214872 -0.0 -2.68214872 -0.0 -3.79310266 0.0 -2.403285475 1.89655133 5.085434194" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13324.339587531194 REF_stress="-7.161629398555724e-05 -6.886182113995888e-05 -7.161629398555724e-05 0.0 1.8363152303989035e-06 -0.0" REF_cohesion_energy=-11.46728930759491 pbc="T T T" -Ba -2.49623962 0.00000000 2.49623962 0.00000000 -0.00000000 -0.00000000 -Au -2.38290268 -1.89655133 -0.29924604 -0.00124364 0.00000000 0.00124364 -Au -0.20629108 0.00000000 0.20629108 0.00124364 -0.00000000 -0.00124364 -2 -Lattice="1.97991486 -0.0 1.97991486 1.97991486 -1.97991486 0.0 4.021489172 2.041574312 -2.041574312" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6602.739531188104 REF_stress="0.00026351123556224264 0.00026351123556224264 0.00026351123556224264 1.1936048997592873e-05 1.1936048997592873e-05 -1.1936048997592873e-05" REF_cohesion_energy=-10.742942046103963 pbc="T T T" -Pt 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 3.99065945 0.03082973 -0.03082973 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.880859734 -0.0 1.880859734 1.880859734 -0.0 -1.880859734 -1.880859734 4.086498299 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3766.940468680959 REF_stress="7.069813637035779e-05 4.866235360557094e-05 7.069813637035779e-05 0.0 -0.0 0.0" REF_cohesion_energy=-8.249911401668669 pbc="T T T" -H 1.88085920 1.05061206 0.00000000 0.00000000 0.00008330 -0.00000000 -H -0.00000053 3.03588624 0.00000000 -0.00000000 -0.00008330 0.00000000 -Au -0.00000053 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.421102823 -0.0 -2.421102823 2.421102823 -2.421102823 0.0 -2.692706367 -2.692706367 2.692706367" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.022575553401 REF_stress="-5.6925772142366004e-05 -5.6925772142366004e-05 -5.6925772142366004e-05 -0.0001028336529023386 -0.0001028336529023386 0.0001028336529023386" REF_cohesion_energy=-15.027263287481219 pbc="T T T" -P -2.63184837 -2.63184837 2.63184837 0.00123567 0.00123567 -0.00123567 -P -1.04896220 -3.47006503 1.04896220 -0.00123567 -0.00123567 0.00123567 -Au -1.70460351 -1.70460351 -0.71649931 0.00000000 -0.00000000 0.00000000 -3 -Lattice="-1.917565692 -0.0 -1.917565692 1.917565692 -1.917565692 -0.0 -5.896989552 -5.896989552 5.896989552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5389.351876551284 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -1.9281309919188485e-05 0.00025708413225584645 0.00025708413225584645 -0.00025708413225584645" REF_cohesion_energy=-3.4178677761838117 pbc="T T T" -Au -2.60485198 -2.60485171 0.68728683 0.00000000 -0.00000000 0.00000000 -Ne -5.74069365 -5.74069338 5.74069419 -0.00208594 -0.00208594 0.00208594 -Ne -3.44843417 -5.36599959 3.44843471 0.00208594 0.00208594 -0.00208594 -3 -Lattice="-2.586251603 0.0 -2.586251603 0.0 -3.657514483 -0.0 -1.897404304 1.828757241 4.483655907" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.17601081433 REF_stress="0.00021852151241746952 8.35523429831501e-05 0.00021852151241746952 -0.0 -0.00011936048997592872 0.0" REF_cohesion_energy=-12.508517475129338 pbc="T T T" -Er -2.12701982 0.00000000 2.12701982 -0.00000000 -0.00000000 0.00000000 -Au -2.34929518 -1.82875724 -0.23695643 0.00114028 0.00000000 -0.00114028 -Au -4.49099607 -1.82875724 1.90474447 -0.00114028 -0.00000000 0.00114028 -2 -Lattice="2.034920351 -0.0 2.034920351 2.034920351 0.0 -2.034920351 -0.0 4.094694893 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5666.871579202781 REF_stress="0.00023229387664546128 0.00011201522905433311 0.00023229387664546128 -0.0 0.0 -0.0" REF_cohesion_energy=-14.34586202958053 pbc="T T T" -Ta 2.03491978 2.04734803 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000058 0.00000058 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.667238372 0.0 -2.667238372 -0.0 -3.772044683 -0.0 -2.861401708 1.886022341 5.52864008" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698345917842 REF_stress="-1.4690521843191228e-05 -6.427103306396162e-06 -1.4690521843191228e-05 -0.0 8.263418536795066e-06 0.0" REF_cohesion_energy=-8.939218492621876 pbc="T T T" -Rb -2.79667996 0.00000000 2.79667996 -0.00000000 -0.00000000 0.00000000 -Au -2.16060609 -1.88602234 -0.50663228 -0.00029619 -0.00000000 0.00029619 -Au -0.57135213 0.00000000 0.57135213 0.00029619 0.00000000 -0.00029619 -3 -Lattice="-2.308236116 0.0 -2.308236116 -0.0 -3.264343074 0.0 -2.921410793 1.632171537 5.229646909" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.84220299974 REF_stress="0.00015516863696870734 4.6826038375172033e-05 0.00015516863696870734 0.0 -0.0001083425985935353 -0.0" REF_cohesion_energy=-20.528014290439387 pbc="T T T" -Zr -0.05651641 0.00000000 0.05651641 0.00486118 -0.00000000 -0.00486118 -Zr -2.66050347 0.00000000 2.66050347 -0.00486118 0.00000000 0.00486118 -Au -2.51262800 -1.63217154 0.20439188 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.022745365 0.0 2.022745365 2.022745365 -0.0 -2.022745365 -2.022745365 5.889378728 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10920.1957160095 REF_stress="9.824286482634133e-05 -0.00035991778515818507 9.824286482634133e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.49313033260114 pbc="T T T" -Pd 0.00000000 3.92625315 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.02274537 5.85057417 0.00000000 -0.00000000 -0.02915168 0.00000000 -Au 2.02274537 2.00193214 0.00000000 0.00000000 0.02915168 -0.00000000 -3 -Lattice="1.787947423 0.0 1.787947423 1.787947423 -0.0 -1.787947423 -1.787947423 4.711610502 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4224.978883023541 REF_stress="0.00011844233236072926 -0.00028462886071183003 0.00011844233236072926 -0.0 0.0 0.0" REF_cohesion_energy=-16.920651803980945 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.78794742 2.55132716 0.00000000 -0.00000000 -0.00134006 0.00000000 -C 0.00000000 2.16028335 0.00000000 0.00000000 0.00134006 -0.00000000 -3 -Lattice="-1.949587419 -0.0 -1.949587419 0.0 -4.001199803 -0.0 -2.08765974 2.000599902 4.037247159" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9946.517050215505 REF_stress="-0.00015516863696870734 -0.00014139627274071558 -0.00015516863696870734 0.0 0.0001028336529023386 -0.0" REF_cohesion_energy=-16.298297270604962 pbc="T T T" -Ir -2.04163554 0.00000000 2.04163554 -0.00000000 -0.00000000 0.00000000 -Au -2.01748736 -2.00059990 0.06789994 0.03221181 0.00000000 -0.03221181 -Au -4.01537115 -2.00059990 2.06578373 -0.03221181 -0.00000000 0.03221181 -3 -Lattice="2.836131551 -0.0 2.836131551 2.836131551 -0.0 -2.836131551 -2.836131551 7.756010875 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.989302172694 REF_stress="0.0016334023974398247 0.0009236665608906485 0.0016334023974398247 0.0 0.0 -0.0" REF_cohesion_energy=-6.336204509993877 pbc="T T T" -K 2.83613075 1.85691851 0.00000000 -0.00000000 -0.01070633 -0.00000000 -K -0.00000080 5.89909236 0.00000000 0.00000000 0.01070633 0.00000000 -Au -0.00000080 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.58298197 0.0 -2.58298197 0.0 -3.652921521 -0.0 -1.890068242 1.826460761 4.473050212" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-20238.20607597692 REF_stress="-6.059840260316382e-05 0.00018454968065508977 -6.059840260316382e-05 0.0 0.0002469843984886525 -0.0" REF_cohesion_energy=-12.401980002719938 pbc="T T T" -Tm -2.12104010 0.00000000 2.12104010 -0.00000000 -0.00000000 0.00000000 -Au -2.34591204 -1.82646076 -0.23706993 -0.00319537 -0.00000000 0.00319537 -Au -4.47915012 -1.82646076 1.89616815 0.00319537 0.00000000 -0.00319537 -3 -Lattice="-1.93129989 -0.0 -1.93129989 -0.0 -3.348226566 0.0 -1.942711862 1.674113283 3.874011752" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.597959702693 REF_stress="-3.397183176237971e-05 0.00011660601713033036 -3.397183176237971e-05 -0.0 0.00028371070309663056 0.0" REF_cohesion_energy=-15.848678204991302 pbc="T T T" -Ni -3.80049800 -1.67411512 1.86919893 -0.00484319 0.00000000 0.00484319 -Ni -2.01242062 -0.00000184 2.01242144 0.00484319 -0.00000000 -0.00484319 -Au -1.93510338 -1.67411512 0.00380431 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.349875598 0.0 2.349875598 2.349875598 0.0 -2.349875598 0.0 3.323226007 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4561.396535147674 REF_stress="0.0001101789138239342 0.0001101789138239342 0.0001101789138239342 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.3711454340736964 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ne 2.34987560 1.66161300 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.012463812 0.0 2.012463812 2.012463812 -0.0 -2.012463812 0.0 3.997381596 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5359.9133298975485 REF_stress="-6.335287544876216e-05 -3.856261983837697e-05 -6.335287544876216e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.783429803848776 pbc="T T T" -Ti 2.01246324 1.99869110 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000057 0.00000030 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.331058807 0.0 -3.331058807 3.331058807 -3.331058807 -0.0 -2.203549599 -2.203549599 2.203549599" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8431.25768644838 REF_stress="8.17160277527512e-05 8.17160277527512e-05 8.17160277527512e-05 5.968024498796436e-05 5.968024498796436e-05 -5.968024498796436e-05" REF_cohesion_energy=-11.631866368119518 pbc="T T T" -Sr -0.35867951 -3.68973738 0.35867951 -0.00000000 0.00000000 0.00000000 -Au -1.47761053 -1.47760959 -1.85344828 -0.00000000 -0.00000000 0.00000000 -Au -0.36725770 -0.36725676 0.36725770 0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.912339222 0.0 -1.912339222 -0.0 -4.639710489 0.0 -4.370679706 2.319855244 6.283018927" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8301.063062896359 REF_stress="3.2135516531980806e-05 0.00012211496282152709 3.2135516531980806e-05 0.0 4.1317092683975326e-05 -0.0" REF_cohesion_energy=-6.9209025306590775 pbc="T T T" -Au -1.84476968 -2.31985553 -0.06756811 0.00025994 -0.00000000 -0.00025994 -Au -0.88701494 -0.00000029 0.88701637 -0.00025994 -0.00000000 0.00025994 -Ne -3.55123216 -0.00000029 3.55123359 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.118492327 0.0 -2.118492327 -0.0 -4.00567236 0.0 -2.068026358 2.00283618 4.186518685" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9131.218944694678 REF_stress="1.0099733767193969e-05 -0.000180877050194292 1.0099733767193969e-05 0.0 -0.00022586677333906514 0.0" REF_cohesion_energy=-9.464122405977832 pbc="T T T" -Cd -2.08484725 -0.00000101 2.08484925 -0.00000000 0.00000000 0.00000000 -Au -2.10284081 -2.00283719 -0.01564952 -0.00526562 0.00000000 0.00526562 -Au -4.18534602 -2.00283719 2.06685569 0.00526562 -0.00000000 -0.00526562 -3 -Lattice="-2.989539312 0.0 -2.989539312 2.989539312 -2.989539312 0.0 -3.298106044 -3.298106044 3.298106044" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13885.555139813447 REF_stress="-2.4790255610385195e-05 -2.4790255610385195e-05 -2.4790255610385195e-05 8.263418536795066e-06 8.263418536795066e-06 -8.263418536795066e-06" REF_cohesion_energy=-7.193895932547093 pbc="T T T" -Au -2.09588173 -2.09588173 -0.89365673 0.00000000 -0.00000000 -0.00000000 -I -0.19359984 -0.19359984 0.19360069 0.00003908 0.00003908 -0.00003908 -I -1.00862431 -3.99816362 1.00862515 -0.00003908 -0.00003908 0.00003908 -3 -Lattice="-2.560833834 0.0 -2.560833834 0.0 -3.621562003 -0.0 -3.28860861 1.810781002 5.849442445" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5776.274358771766 REF_stress="4.866235360557094e-05 0.00023596650710625908 4.866235360557094e-05 0.0 0.00018730415350068813 -0.0" REF_cohesion_energy=-9.75341459086576 pbc="T T T" -Ca -0.31602870 0.00000000 0.31602870 -0.01105677 -0.00000000 0.01105677 -Ca -2.72998881 0.00000000 2.72998881 0.01105677 0.00000000 -0.01105677 -Au -2.80342567 -1.81078100 0.24259184 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="2.920723557 -9.18e-07 2.920724016 2.920724016 -2.920723557 -9.18e-07 3.894315357 0.973592259 -0.973590882" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16499.302087532076 REF_stress="-4.958051122077039e-05 -4.958051122077039e-05 -4.958051122077039e-05 -6.427103306396162e-06 -6.427103306396162e-06 6.427103306396162e-06" REF_cohesion_energy=-7.6147622099779255 pbc="T T T" -Tm 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 4.86788146 -0.97356611 0.97356611 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.935005058 -9.22e-07 2.93500552 2.93500552 -2.935005058 -9.22e-07 3.913343497 0.9783389 -0.978337517" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14202.272365812527 REF_stress="0.0002130125667262728 0.0002130125667262728 0.0002130125667262728 -6.427103306396162e-06 -6.427103306396162e-06 6.427103306396162e-06" REF_cohesion_energy=-7.992868504426951 pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 4.89167704 -0.97833354 0.97833354 0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.841756567 -0.0 2.841756567 2.841756567 0.0 -2.841756567 0.0 4.018850718 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4403.695820415465 REF_stress="-0.00018363152303989033 -0.00018363152303989033 -0.00018363152303989033 -0.0 -0.0 -0.0" REF_cohesion_energy=-5.053463642345378 pbc="T T T" -Rb 2.84175576 2.00942536 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000080 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="1.958123426 0.0 1.958123426 1.958123426 -1.958123426 -0.0 3.921517704 1.963394278 -1.963394278" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6302.067942455423 REF_stress="-3.488998937757916e-05 -3.488998937757916e-05 -3.488998937757916e-05 7.345260921595614e-06 7.345260921595614e-06 -7.345260921595614e-06" REF_cohesion_energy=-12.642043956023372 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 3.91888228 0.00263543 -0.00263543 -0.00000000 0.00000000 -0.00000000 -2 -Lattice="2.628385247 0.0 2.628385247 2.628385247 -0.0 -2.628385247 0.0 3.717095827 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9884.415975821546 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -1.9281309919188485e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.434463186546054 pbc="T T T" -La 2.62838450 1.85854791 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000074 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.247055738 0.0 2.247055738 2.247055738 -2.247055738 -0.0 3.921803555 1.674747817 -1.674747817" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4183.895958807674 REF_stress="0.00019097678396148596 0.00019097678396148596 0.00019097678396148596 -0.00025892044748624537 -0.00025892044748624537 0.00025892044748624537" REF_cohesion_energy=-6.330760041293615 pbc="T T T" -Mg 4.49411020 -2.24705510 2.24705510 0.00000000 0.00000000 -0.00000000 -Au 4.20795624 -0.28615333 0.28615333 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-1.911860043 -0.0 -1.911860043 0.0 -4.036556731 -0.0 -2.130959866 2.018278365 4.042819909" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10175.66396081945 REF_stress="-0.00017444994688789583 1.1017891382393419e-05 -0.00017444994688789583 -0.0 0.00023045756141506238 0.0" REF_cohesion_energy=-17.508189795247745 pbc="T T T" -Os -2.05792596 0.00000000 2.05792596 -0.00000000 -0.00000000 0.00000000 -Au -2.00955935 -2.01827837 0.09769931 0.01521810 0.00000000 -0.01521810 -Au -4.01815262 -2.01827837 2.10629257 -0.01521810 -0.00000000 0.01521810 -3 -Lattice="-2.640785318 0.0 -2.640785318 2.640785318 -2.640785318 0.0 -2.782430607 -2.782430607 2.782430607" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.811332619512 REF_stress="0.00012486943566712542 0.00012486943566712542 0.00012486943566712542 1.3772364227991774e-05 1.3772364227991774e-05 -1.3772364227991774e-05" REF_cohesion_energy=-11.146647831781593 pbc="T T T" -Au -1.81697457 -1.81697457 -0.82381000 -0.00160231 -0.00160231 0.00160231 -Au -0.13240629 -5.41397692 2.77319235 0.00160231 0.00160231 -0.00160231 -Se -0.97469043 -3.61547575 0.97469117 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.198223378 -0.0 2.198223378 2.198223378 -0.0 -2.198223378 0.0 3.503343961 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7479.949466540547 REF_stress="-0.00013772364227991775 -4.0398935068775876e-05 -0.00013772364227991775 0.0 0.0 -0.0" REF_cohesion_energy=-7.335591710047083 pbc="T T T" -Ga 2.19822276 1.75167198 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000062 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.956276704 -0.0 1.956276704 1.956276704 -0.0 -1.956276704 -1.956276704 6.061039913 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.636042818235 REF_stress="-0.00020107651772867995 2.2953940379986292e-05 -0.00020107651772867995 -0.0 -0.0 0.0" REF_cohesion_energy=-10.810006373924807 pbc="T T T" -Li 0.00000000 4.04069374 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.95627670 5.93572482 0.00000000 0.00000000 0.01070402 -0.00000000 -Au 1.95627670 2.14566266 0.00000000 -0.00000000 -0.01070402 0.00000000 -3 -Lattice="1.938760963 -0.0 1.938760963 1.938760963 -0.0 -1.938760963 -1.938760963 6.312488369 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9669.095783656687 REF_stress="-9.824286482634133e-05 7.896155490715285e-05 -9.824286482634133e-05 0.0 0.0 0.0" REF_cohesion_energy=-17.972541384786382 pbc="T T T" -Tc 0.00000000 4.20832522 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.93876096 6.23621167 0.00000000 -0.00000000 -0.00646787 -0.00000000 -Au 1.93876096 2.18043877 0.00000000 0.00000000 0.00646787 0.00000000 -2 -Lattice="2.135290158 -0.0 2.135290158 2.135290158 -2.135290158 0.0 4.171108095 2.035817937 -2.035817937" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7958.0702488493125 REF_stress="-3.580814699277862e-05 -3.580814699277862e-05 -3.580814699277862e-05 1.3772364227991774e-05 1.3772364227991774e-05 -1.3772364227991774e-05" REF_cohesion_energy=-4.380098930812892 pbc="T T T" -Hg 4.22084414 -0.04973648 0.04973648 0.00000000 0.00000000 -0.00000000 -Au -0.00000007 -0.00000037 0.00000037 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.432242496 -0.0 -2.432242496 0.0 -3.439710325 -0.0 -1.920787998 1.719855163 4.353030494" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12718.712490882897 REF_stress="1.8363152303989035e-06 -3.764446222317752e-05 1.8363152303989035e-06 0.0 -3.9480777453576426e-05 -0.0" REF_cohesion_energy=-24.42325888059895 pbc="T T T" -Nb -4.34886701 -1.71985516 1.91662520 0.00044172 0.00000000 -0.00044172 -Nb -2.09543494 0.00000000 2.09543563 -0.00044172 -0.00000000 0.00044172 -Au -2.26175698 -1.71985516 -0.17048483 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.219010209 -0.0 -2.219010209 2.219010209 -2.219010209 -0.0 -2.872001732 -2.872001732 2.872001732" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8033.4151679895085 REF_stress="-7.161629398555724e-05 -7.161629398555724e-05 -7.161629398555724e-05 -0.00014047811512551611 -0.00014047811512551611 0.00014047811512551611" REF_cohesion_energy=-12.222230948837932 pbc="T T T" -Au -1.78620587 -1.78620587 -0.43280371 0.00211448 0.00211448 -0.00211448 -Au -2.78280157 -2.78280157 2.78280220 -0.00211448 -0.00211448 0.00211448 -O -1.17499862 -3.39400883 1.17499924 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.88306721 -9.06e-07 2.883067663 2.883067663 -2.88306721 -9.06e-07 3.844092507 0.96102575 -0.961024391" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5706.810046627859 REF_stress="-6.151656021836326e-05 -6.151656021836326e-05 -6.151656021836326e-05 0.0 0.0 -0.0" REF_cohesion_energy=-6.2619674302586645 pbc="T T T" -Tl 4.80511287 -0.96102037 0.96102037 -0.00000000 -0.00000000 0.00000000 -Au -0.00000082 0.00000082 -0.00000082 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.521636549 -0.0 -2.521636549 0.0 -3.566124201 -0.0 -1.83580373 1.7830621 4.357440279" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4389.626196428996 REF_stress="-8.722497344394792e-05 8.35523429831501e-05 -8.722497344394792e-05 -0.0 0.000170777316427098 0.0" REF_cohesion_energy=-10.665989278495545 pbc="T T T" -Au -2.29302537 -1.78306210 -0.22861011 -0.00000000 -0.00000000 0.00000000 -S -0.29016634 0.00000000 0.29016741 0.00220241 0.00000000 -0.00220241 -S -1.77424785 0.00000000 1.77424892 -0.00220241 -0.00000000 0.00220241 -3 -Lattice="-2.003379761 -0.0 -2.003379761 2.003379761 -2.003379761 -0.0 -5.969814787 -5.969814787 5.969814787" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8048.471751862035 REF_stress="0.00019740388726788213 0.00019740388726788213 0.00019740388726788213 -0.00012027864759112817 -0.00012027864759112817 0.00012027864759112817" REF_cohesion_energy=-6.512621363944163 pbc="T T T" -Ar -3.31208381 -5.31546272 3.31208381 0.00000000 -0.00000000 0.00000000 -Au -2.40005885 -2.40005800 0.39667909 0.00399009 0.00399009 -0.00399009 -Au -0.25767375 -2.26105266 -1.74570602 -0.00399009 -0.00399009 0.00399009 -3 -Lattice="-2.563073482 -0.0 -2.563073482 2.563073482 -2.563073482 -0.0 -3.317565871 -3.317565871 3.317565871" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.500641608003 REF_stress="0.0003342093719326004 0.0003342093719326004 0.0003342093719326004 2.1117625149587388e-05 2.1117625149587388e-05 -2.1117625149587388e-05" REF_cohesion_energy=-15.555675255302049 pbc="T T T" -Nd -2.40678276 0.15628963 -2.71936239 -0.00214970 -0.00214970 0.00214970 -Nd -1.51364106 -4.07671562 1.51364287 0.00214970 0.00214970 -0.00214970 -Au -1.96021191 -1.96021300 -0.60285976 -0.00000000 0.00000000 0.00000000 -2 -Lattice="2.670382586 -0.0 2.670382586 2.670382586 -2.670382586 0.0 3.559751314 0.889368728 -0.889368728" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3984.9236754443236 REF_stress="-0.00017353178927269637 -0.00017353178927269637 -0.00017353178927269637 9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-8.611754532463692 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au 4.45025824 -0.89050693 0.89050693 0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.006432958 -0.0 2.006432958 2.006432958 -0.0 -2.006432958 -2.006432958 6.043222084 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10340.724548341874 REF_stress="-0.00020107651772867995 4.6826038375172033e-05 -0.00020107651772867995 -0.0 -0.0 0.0" REF_cohesion_energy=-14.611188547773054 pbc="T T T" -Pt 0.00000000 4.02881444 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.00643296 6.01395484 0.00000000 -0.00000000 -0.00109683 0.00000000 -Au 2.00643296 2.04367403 0.00000000 0.00000000 0.00109683 -0.00000000 -3 -Lattice="-1.868382559 1e-09 -1.868382817 1.29e-07 -2.642292135 -1.28e-07 -2.822512745 1.321146438 4.69089596" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410788548354 REF_stress="-5.417129929676765e-05 -0.00010007918005674023 -5.417129929676765e-05 -0.0 -4.5907880759972583e-05 0.0" REF_cohesion_energy=-18.216791114453372 pbc="T T T" -Co -4.55808150 -1.32114601 2.68970198 -0.00168253 0.00000334 0.00168716 -Co -2.63727902 0.00000055 2.63728288 0.00162545 -0.00000334 -0.00163008 -Au -2.18642521 -1.32114594 0.31804578 0.00005708 -0.00000000 -0.00005708 -3 -Lattice="-2.057079947 0.0 -2.057079947 0.0 -4.11348154 0.0 -1.942266833 2.05674077 3.99934678" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9405.074583351276 REF_stress="0.00023504834949105964 6.427103306396161e-05 0.00023504834949105964 0.0 -0.0001615957402751035 -0.0" REF_cohesion_energy=-18.432095525975456 pbc="T T T" -Ta -1.98053690 0.00000000 1.98053884 -0.00000000 -0.00000000 0.00000000 -Au -2.02685656 -2.05674077 -0.03022145 0.00818614 0.00000000 -0.00818614 -Au -3.99129719 -2.05674077 1.93421918 -0.00818614 -0.00000000 0.00818614 -2 -Lattice="1.981650094 -0.0 1.981650094 1.981650094 -0.0 -1.981650094 0.0 4.050537154 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6602.628296357082 REF_stress="-9.273391913514463e-05 3.029920130158191e-05 -9.273391913514463e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-10.631707215082315 pbc="T T T" -Pt 1.98164953 2.02526858 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.601770224 0.0 2.601770224 2.601770224 0.0 -2.601770224 -2.601770224 4.461882921 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.346613652011 REF_stress="-0.0001900586263462865 -0.00023504834949105964 -0.0001900586263462865 0.0 -0.0 0.0" REF_cohesion_energy=-15.286508277411485 pbc="T T T" -Y 0.00000000 2.97458763 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.60177022 4.45979612 0.00000000 0.00000000 -0.01270948 -0.00000000 -Au 2.60177022 1.48937915 0.00000000 -0.00000000 0.01270948 0.00000000 -3 -Lattice="-2.308558343 0.0 -2.308558343 2.308558343 -2.308558343 0.0 -3.446835465 -3.446835465 3.446835465" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.348389114345 REF_stress="-7.253445160075668e-05 -7.253445160075668e-05 -7.253445160075668e-05 0.00016618652835110077 0.00016618652835110077 -0.00016618652835110077" REF_cohesion_energy=-9.294910138724845 pbc="T T T" -Au -1.91173254 -1.91173254 -0.39682483 0.03635386 0.03635386 -0.03635386 -Au -0.00673028 -0.00673028 0.00673126 -0.03635386 -0.03635386 0.03635386 -Cl -1.52836997 -3.83692831 1.52837095 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.591434249 0.0 -2.591434249 -0.0 -3.664844316 0.0 -2.083143471 1.832422158 4.67457772" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.207809291467 REF_stress="0.00013588732704951885 0.0001597594250447046 0.00013588732704951885 -0.0 2.4790255610385195e-05 0.0" REF_cohesion_energy=-8.579876514977514 pbc="T T T" -Au -2.12653959 -1.83242216 -0.46489393 0.00108681 -0.00000000 -0.00108681 -Au -0.29546305 0.00000000 0.29546378 -0.00108681 0.00000000 0.00108681 -Br -2.25257305 0.00000000 2.25257379 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="1.917439363 -0.0 1.917439363 1.917439363 0.0 -1.917439363 -0.0 3.661228226 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8184.865536693333 REF_stress="4.6826038375172033e-05 5.7843929757565454e-05 4.6826038375172033e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.554104277432998 pbc="T T T" -Fe 1.91743882 1.83061464 0.00000000 0.00000000 0.00000000 0.00000000 -Au 3.83487818 0.00000052 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-3.267773775 -0.0 -3.267773775 3.267773775 -3.267773775 -0.0 -2.973875668 -2.973875668 2.973875668" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.122967612235 REF_stress="2.2035782764786838e-05 2.2035782764786838e-05 2.2035782764786838e-05 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-9.05189757075459 pbc="T T T" -Cs -0.89332461 -4.16109746 0.89332461 0.00000000 -0.00000000 -0.00000000 -Au -1.58490231 -1.58490139 -1.68287146 -0.00000103 -0.00000103 0.00000103 -Au -0.49564501 -0.49564409 0.49564501 0.00000103 0.00000103 -0.00000103 -3 -Lattice="-2.618033714 0.0 -2.618033714 -0.0 -3.70246036 0.0 -1.678118371 1.85123018 4.296152086" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.628563970226 REF_stress="-0.0002681020236382399 -0.00020015836011348046 -0.0002681020236382399 -0.0 6.794366352475943e-05 0.0" REF_cohesion_energy=-12.240539544025523 pbc="T T T" -Sn -1.99142298 0.00000000 1.99142298 -0.00000000 0.00000000 0.00000000 -Au -2.29604540 -1.85123018 -0.32198831 -0.00118014 0.00000000 0.00118014 -Au -0.00868220 0.00000000 0.00868220 0.00118014 -0.00000000 -0.00118014 -3 -Lattice="2.33548742 -0.0 2.33548742 2.33548742 -0.0 -2.33548742 -2.33548742 5.725365282 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6237.522844285632 REF_stress="-1.0099733767193969e-05 2.7544728455983548e-06 -1.0099733767193969e-05 0.0 0.0 0.0" REF_cohesion_energy=-15.017138814932878 pbc="T T T" -Sc 2.33548676 1.70239174 0.00000000 -0.00000000 -0.00040083 0.00000000 -Sc -0.00000066 4.02297354 0.00000000 0.00000000 0.00040083 -0.00000000 -Au -0.00000066 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.93976119 0.0 1.93976119 1.93976119 0.0 -1.93976119 -1.93976119 5.821272083 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8867.282573021272 REF_stress="0.00026351123556224264 3.856261983837697e-05 0.00026351123556224264 -0.0 -0.0 0.0" REF_cohesion_energy=-22.547546674572004 pbc="T T T" -Ru 1.93976064 2.09415984 0.00000000 0.00000000 -0.00578010 0.00000000 -Ru -0.00000055 3.72711224 0.00000000 -0.00000000 0.00578010 -0.00000000 -Au -0.00000055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.316386348 -0.0 -2.316386348 2.316386348 -2.316386348 -0.0 -2.60362552 -2.60362552 2.60362552" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7718.529001180906 REF_stress="-2.2035782764786838e-05 -2.2035782764786838e-05 -2.2035782764786838e-05 -9.824286482634133e-05 -9.824286482634133e-05 9.824286482634133e-05" REF_cohesion_energy=-13.324729592975928 pbc="T T T" -Au -1.77510463 -1.77510463 -0.54128107 -0.01178722 -0.01178722 0.01178722 -Au -2.46852549 -2.46852549 2.46852614 0.01178722 0.01178722 -0.01178722 -C -0.96362188 -3.28000823 0.96362254 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.113129655 -0.0 2.113129655 2.113129655 -0.0 -2.113129655 -2.113129655 5.560813397 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6981.266396299376 REF_stress="0.0002653475507926415 0.00026259307794704317 0.0002653475507926415 -0.0 -0.0 0.0" REF_cohesion_energy=-19.1233667640754 pbc="T T T" -Ti 2.11312906 1.86996625 0.00000000 -0.00000000 -0.00628300 -0.00000000 -Ti -0.00000060 3.69084715 0.00000000 0.00000000 0.00628300 0.00000000 -Au -0.00000060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.618204343 -0.0 2.618204343 2.618204343 -0.0 -2.618204343 -2.618204343 4.224777981 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9638.628572541811 REF_stress="-0.00011752417474552982 -0.00021760335480227008 -0.00011752417474552982 -0.0 0.0 0.0" REF_cohesion_energy=-12.240548115611091 pbc="T T T" -Sn 0.00000000 2.81651828 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.01189439 0.00000000 0.00000000 0.00228725 0.00000000 -Au 2.61820434 1.39636418 0.00000000 -0.00000000 -0.00228725 -0.00000000 -2 -Lattice="1.965875247 0.0 1.965875247 1.965875247 -0.0 -1.965875247 -0.0 3.939687221 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6438.1448296327835 REF_stress="-2.66265708407841e-05 2.9381043686382456e-05 -2.66265708407841e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-14.105829260683095 pbc="T T T" -Os 1.96587469 1.96984333 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000056 -0.00000028 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="2.017808071 0.0 2.017808071 2.017808071 -0.0 -2.017808071 -0.0 2.853611624 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4008.216377035589 REF_stress="-4.498972314477313e-05 -4.498972314477313e-05 -4.498972314477313e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.53735219030932 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 2.01780807 1.42680581 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="1.99524832 0.0 1.99524832 1.99524832 -0.0 -1.99524832 -0.0 3.859688496 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6208.72885408969 REF_stress="0.00019740388726788213 -0.001180750693146495 0.00019740388726788213 -0.0 0.0 -0.0" REF_cohesion_energy=-12.626871796889645 pbc="T T T" -Ir 1.99524776 1.92984481 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000056 0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.104824462 -0.0 -2.104824462 2.104824462 -2.104824462 -0.0 -5.640966592 -5.640966592 5.640966592" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7980.068126807914 REF_stress="0.0002019946753438794 0.0002019946753438794 0.0002019946753438794 -5.32531416815682e-05 -5.32531416815682e-05 5.32531416815682e-05" REF_cohesion_energy=-5.918058537244178 pbc="T T T" -Au -2.30911218 -2.30911218 0.20428831 0.00200495 0.00200495 -0.00200495 -Au -0.27281825 -0.27281825 0.27281884 -0.00200495 -0.00200495 0.00200495 -Kr -3.05903628 -5.16386074 3.05903687 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="1.909822491 0.0 1.909822491 1.909822491 -1.909822491 -0.0 3.800764734 1.890942243 -1.890942243" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6608.791630175962 REF_stress="8.35523429831501e-05 8.35523429831501e-05 8.35523429831501e-05 2.570841322558465e-05 2.570841322558465e-05 -2.570841322558465e-05" REF_cohesion_energy=-12.10117978836297 pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 3.81020486 -0.00944012 0.00944012 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.662934193 -0.0 -2.662934193 0.0 -3.765958042 -0.0 -2.113425719 1.882979021 4.776359912" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.969806228069 REF_stress="0.00010375181051753804 0.00012395127805192599 0.00010375181051753804 -0.0 2.0199467534387938e-05 0.0" REF_cohesion_energy=-6.982266135169084 pbc="T T T" -Na -0.09531084 0.00000000 0.09531084 -0.03423732 -0.00000000 0.03423732 -Na -2.20128385 0.00000000 2.20128385 0.03423732 0.00000000 -0.03423732 -Au -2.47976444 -1.88297902 -0.18316975 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.695118362 0.0 -2.695118362 2.695118362 -2.695118362 -0.0 -3.694049709 -3.694049709 3.694049709" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.400773466055 REF_stress="4.866235360557094e-05 4.866235360557094e-05 4.866235360557094e-05 -3.672630460797807e-05 -3.672630460797807e-05 3.672630460797807e-05" REF_cohesion_energy=-11.771380829955888 pbc="T T T" -Pb -2.28258665 -2.28258665 -0.41253095 0.01536028 0.01536028 -0.01536028 -Pb -3.54118475 -6.23630312 0.84606715 -0.01536028 -0.01536028 0.01536028 -Au -1.56432652 -4.25944488 1.56432728 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.6323758 -0.0 -2.6323758 2.6323758 -2.6323758 -0.0 -2.740002854 -2.740002854 2.740002854" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4232.152188987643 REF_stress="0.00015241416412310898 0.00015241416412310898 0.00015241416412310898 1.2854206612792324e-05 1.2854206612792324e-05 -1.2854206612792324e-05" REF_cohesion_energy=-13.64511781602323 pbc="T T T" -As -2.74355720 -2.74355720 2.74355720 -0.00074742 -0.00074742 0.00074742 -As -0.94565415 -3.57802996 0.94565415 0.00074742 0.00074742 -0.00074742 -Au -1.79079215 -1.79079215 -0.84158365 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.981142203 -0.0 -1.981142203 1.981142203 -1.981142203 -0.0 -4.028431083 -4.028431083 4.028431083" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9669.13878485421 REF_stress="-1.744499468878958e-05 -1.744499468878958e-05 -1.744499468878958e-05 0.0002056673058046772 0.0002056673058046772 -0.0002056673058046772" REF_cohesion_energy=-18.015542582310445 pbc="T T T" -Tc -2.02523952 -4.00638117 2.02523952 0.00000000 -0.00000000 0.00000000 -Au -2.03936959 -2.03936903 0.05822739 -0.00381012 -0.00381012 0.00381012 -Au -3.99225166 -3.99225110 3.99225166 0.00381012 0.00381012 -0.00381012 -3 -Lattice="-1.937285584 0.0 -1.937285584 1.937285584 -1.937285584 0.0 -5.933600119 -5.933600119 5.933600119" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8301.27418105751 REF_stress="-1.744499468878958e-05 -1.744499468878958e-05 -1.744499468878958e-05 3.580814699277862e-05 3.580814699277862e-05 -3.580814699277862e-05" REF_cohesion_energy=-7.132020691809885 pbc="T T T" -Au -2.39389522 -2.39389522 0.45661046 -0.00014681 -0.00014681 0.00014681 -Au 1.70755365 -2.16701752 0.22973276 0.00014681 0.00014681 -0.00014681 -Ne -3.30997085 -5.24725643 3.30997167 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.698649683 0.0 -2.698649683 2.698649683 -2.698649683 -0.0 -3.851879286 -3.851879286 3.851879286" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-24665.024072268323 REF_stress="-2.1117625149587388e-05 -2.1117625149587388e-05 -2.1117625149587388e-05 0.0002607567627166443 0.0002607567627166443 -0.0002607567627166443" REF_cohesion_energy=-10.58184830422033 pbc="T T T" -Dy -0.20406252 -0.20406252 0.20406252 0.00044789 0.00044789 -0.00044789 -Dy -1.46430623 -4.16295592 1.46430623 -0.00044789 -0.00044789 0.00044789 -Au -2.18350922 -2.18350922 -0.51514046 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.594828962 -0.0 -2.594828962 0.0 -3.669672617 -0.0 -1.904202078 1.834836308 4.49903104" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.178780152237 REF_stress="7.345260921595614e-05 2.4790255610385195e-05 7.345260921595614e-05 -0.0 -4.2235250299174776e-05 0.0" REF_cohesion_energy=-12.782512192035938 pbc="T T T" -Dy -2.13441191 0.00000000 2.13441191 -0.00000000 -0.00000000 0.00000000 -Au -2.35520121 -1.83483631 -0.23962775 0.00478379 0.00000000 -0.00478379 -Au -4.50845157 -1.83483631 1.91362261 -0.00478379 -0.00000000 0.00478379 -3 -Lattice="1.965914127 -0.0 1.965914127 1.965914127 0.0 -1.965914127 -1.965914127 5.828671242 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9140.427533734191 REF_stress="0.0001762862621182947 0.00016802284358149967 0.0001762862621182947 -0.0 -0.0 -0.0" REF_cohesion_energy=-26.46630364209159 pbc="T T T" -Os 1.96591357 2.09696755 0.00000000 -0.00000000 -0.00746803 -0.00000000 -Os -0.00000056 3.73170370 0.00000000 0.00000000 0.00746803 0.00000000 -Au -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.852313065 0.0 -1.852313065 1.852313065 -1.852313065 -0.0 -3.669354225 -3.669354225 3.669354225" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12632.679994057205 REF_stress="-4.2235250299174776e-05 -4.2235250299174776e-05 -4.2235250299174776e-05 0.0003094191163222152 0.0003094191163222152 -0.0003094191163222152" REF_cohesion_energy=-20.17389987750721 pbc="T T T" -Fe -5.41148619 -3.55917365 1.70686111 -0.02635406 -0.02635406 0.02635406 -Fe -1.93897813 -3.79129172 1.93897918 0.02635406 0.02635406 -0.02635406 -Au -1.84055505 -1.84055557 -0.01175697 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.021662571 -0.0 -2.021662571 2.021662571 -2.021662571 -0.0 -5.994559509 -5.994559509 5.994559509" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4839.048259270272 REF_stress="-0.0002699383388686388 -0.0002699383388686388 -0.0002699383388686388 -0.0002699383388686388 -0.0002699383388686388 0.0002699383388686388" REF_cohesion_energy=-6.1427056735919905 pbc="T T T" -Au -2.67207384 -2.67207384 0.65041184 -0.00000000 0.00000000 0.00000000 -Br 1.95029777 -2.09302737 0.07136537 -0.00932565 -0.00932565 0.00932565 -Br -3.25112030 -5.27278287 3.25112087 0.00932565 0.00932565 -0.00932565 -2 -Lattice="2.200738581 0.0 2.200738581 2.200738581 0.0 -2.200738581 0.0 3.302912996 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4262.637205191266 REF_stress="-0.0002965649097094229 0.0002965649097094229 -0.0002965649097094229 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.485519030806245 pbc="T T T" -Al 2.20073796 1.65145650 0.00000000 0.00000000 0.00000000 0.00000000 -Au -0.00000062 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.954799707 0.0 -1.954799707 0.0 -4.440836636 -0.0 -2.137943783 2.220418318 4.09274349" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.34211527027 REF_stress="6.059840260316382e-05 5.417129929676765e-05 6.059840260316382e-05 -0.0 8.997944628954627e-05 0.0" REF_cohesion_energy=-9.673189245670073 pbc="T T T" -Na -2.07689502 0.00000000 2.07689687 0.00000000 0.00000000 -0.00000000 -Au -1.99104906 -2.22041832 0.03625119 0.00404357 0.00000000 -0.00404357 -Au -0.02479721 0.00000000 0.02479905 -0.00404357 -0.00000000 0.00404357 -2 -Lattice="3.068552647 -9.64e-07 3.068553129 3.068553129 -3.068552647 -9.64e-07 4.091384922 1.022832758 -1.022831311" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9884.19417433503 REF_stress="5.049866883596985e-05 5.049866883596985e-05 5.049866883596985e-05 -9.181576151994517e-07 -9.181576151994517e-07 9.181576151994517e-07" REF_cohesion_energy=-10.212661700030367 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 5.11424535 -1.02286043 1.02286043 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.256536749 0.0 -2.256536749 -0.0 -3.191226535 0.0 -3.365983729 1.595613268 5.622520478" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4640.638066225058 REF_stress="-0.0001597594250447046 -0.00011385154428473201 -0.0001597594250447046 -0.0 4.5907880759972583e-05 0.0" REF_cohesion_energy=-6.881420230117328 pbc="T T T" -Au -2.62635156 -1.59561327 0.36981651 -0.00000000 0.00000000 0.00000000 -Cl -0.35987454 0.00000000 0.35987624 0.00279325 -0.00000000 -0.00279325 -Cl -2.63629183 0.00000000 2.63629353 -0.00279325 0.00000000 0.00279325 -3 -Lattice="2.648692697 -0.0 2.648692697 2.648692697 -0.0 -2.648692697 -2.648692697 4.597901516 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13944.898131333148 REF_stress="-0.00022678493095426458 -0.00022678493095426458 -0.00022678493095426458 -0.0 -0.0 -0.0" REF_cohesion_energy=7.21771253955194 pbc="T T T" -Ce 0.00000000 3.06526843 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 0.00000000 0.01917214 0.00000000 0.00000000 0.00090991 -0.00000000 -Au 2.64869270 1.51346321 0.00000000 -0.00000000 -0.00090991 0.00000000 -2 -Lattice="1.969462342 0.0 1.969462342 1.969462342 -1.969462342 -0.0 4.050237787 2.080775445 -2.080775445" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5603.4013384509235 REF_stress="-0.0001101789138239342 -0.0001101789138239342 -0.0001101789138239342 -5.32531416815682e-05 -5.32531416815682e-05 5.32531416815682e-05" REF_cohesion_energy=-14.774505749923264 pbc="T T T" -Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au 3.99458124 0.05565655 -0.05565655 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="-2.579359666 -0.0 -2.579359666 0.0 -3.647774258 -0.0 -1.884130699 1.823887129 4.463490366" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-21117.3091085294 REF_stress="-0.0003204370077046086 -2.2035782764786838e-05 -0.0003204370077046086 0.0 0.0002993193825550213 -0.0" REF_cohesion_energy=-12.154233163197205 pbc="T T T" -Yb -2.11587283 0.00000000 2.11587283 -0.00000000 -0.00000000 0.00000000 -Au -2.34493598 -1.82388713 -0.23442368 0.00791668 0.00000000 -0.00791668 -Au -4.46616934 -1.82388713 1.88680968 -0.00791668 -0.00000000 0.00791668 diff --git a/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible_100.xyz b/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible_100.xyz deleted file mode 100644 index 66bdb72299..0000000000 --- a/examples/fine-tuning/pbesol_Au_alloys_MAD_compatible_100.xyz +++ /dev/null @@ -1,476 +0,0 @@ -2 -Lattice="-1.400545955 1.400545955 -1.980671676 1.400546388 -1.400546388 -1.980671063 -2.823160586 -2.823160586 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.088604233521 REF_stress="6.151656021836326e-05 6.151656021836326e-05 2.1117625149587388e-05 -0.0 0.0 3.9480777453576426e-05" REF_cohesion_energy=-8.50278920872097 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.41158008 -1.41158051 -1.98067137 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.508088888 -0.0 -0.0 -0.0 3.508088888 -0.0 -1.754044444 -1.754044444 6.186502042" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8771.564677314964 REF_stress="-0.0009273391913514462 -0.0009273391913514462 0.00046642406852132143 0.0 0.0 0.0" REF_cohesion_energy=-12.043686200664524 pbc="T T T" -Bi 0.00000000 0.00000000 0.25866983 -0.00000000 -0.00000000 -0.04044577 -Bi 0.00000000 0.00000000 3.86566512 0.00000000 0.00000000 0.04044577 -Au 1.75404444 1.75404444 2.06216748 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="2.948627215 -2.948627215 2.948627215 2.772193717 2.772193717 0.0 -2.772193717 0.0 2.772193717" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.069394066632 REF_stress="0.00020383099057427826 0.00020383099057427826 0.00020383099057427826 -5.2334984066368754e-05 5.2334984066368754e-05 -5.2334984066368754e-05" REF_cohesion_energy=-4.805864881731395 pbc="T T T" -Hg 0.04385892 -0.04385892 0.04385892 -0.00848490 0.00848490 -0.00848490 -Hg 0.99782901 -0.99782901 3.77002272 0.00848490 -0.00848490 0.00848490 -Au 1.90694082 0.86525290 1.90694082 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.981534389 1.981534389 -1.398758262 1.981534389 -1.981534389 -1.398758262 -3.410003999 -3.410003999 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4326.574182538087 REF_stress="-8.263418536795065e-05 -8.263418536795065e-05 3.2135516531980806e-05 -0.0 0.0 1.3772364227991774e-05" REF_cohesion_energy=-7.02626840245739 pbc="T T T" -Au -1.70500262 -1.70500262 -1.39875764 0.00000000 0.00000000 0.00000000 -Se -0.00000062 -0.00000062 0.00000062 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.676833813 1.676833813 -2.371400107 1.676833294 -1.676833294 -2.371400841 -2.371399132 -2.371399132 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675502942869 REF_stress="0.0003544088394669884 0.0003544088394669884 0.0003544088394669884 0.0 -0.0 -0.0" REF_cohesion_energy=-10.364264881468443 pbc="T T T" -Sc 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Au -1.18569983 -1.18569931 -2.37140047 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.771150531 1.771150531 -2.504235872 1.771149983 -1.771149983 -2.504236647 -3.53357772 -3.533578268 2.504236259" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17384.26760797273 REF_stress="-0.00032227332293500755 -0.00032227332293500755 -0.00026718386602304044 -0.0 0.0 1.1936048997592873e-05" REF_cohesion_energy=-15.714478795831383 pbc="T T T" -Pr -1.03621011 -1.03620957 -2.50423555 0.00487584 0.00487584 -0.00000000 -Pr -3.67522693 -3.67522638 -2.50423555 -0.00487584 -0.00487584 0.00000000 -Au -2.35571825 -2.35571825 0.00000071 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.08662667 2.08662667 -1.651669784 2.08662667 -2.08662667 -1.651669784 -4.490080859 -4.490080859 1.651669784" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.404967740583 REF_stress="0.00011201522905433311 0.00011201522905433311 6.059840260316382e-05 0.0 -0.0 -5.14168264511693e-05" REF_cohesion_energy=-8.777034964093218 pbc="T T T" -Au -2.97119439 -2.97119439 0.00000000 -0.00418216 -0.00418216 0.00000000 -Au -1.51888647 -1.51888647 -1.65166978 0.00418216 0.00418216 -0.00000000 -Br 0.00000000 0.00000000 -3.30333957 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.631825262 -0.0 -0.0 -0.0 2.631825262 -0.0 -1.315912631 -1.315912631 10.193870165" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5388.990005962947 REF_stress="-0.0003020738554006196 -0.0003020738554006196 -0.00011109707143913366 0.0 0.0 0.0" REF_cohesion_energy=-3.0559971878474244 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ne 0.00000000 0.00000000 6.51835238 0.00000000 0.00000000 0.00177586 -Ne 1.31591263 1.31591263 3.67551778 -0.00000000 -0.00000000 -0.00177586 -3 -Lattice="-1.414507471 1.414507471 -2.009679444 1.414507031 -1.414507031 -2.009680063 -4.6246324 -4.62463284 2.009679753" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740601621338 REF_stress="8.630681582874845e-05 8.630681582874845e-05 -0.00018914046873108706 0.0 -0.0 -8.5388658213549e-05" REF_cohesion_energy=-12.311910057377645 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -3.07460066 -3.07460066 0.00000000 0.00110146 0.00110146 -0.00000000 -Au -1.55003218 -1.55003174 -2.00967975 -0.00110146 -0.00110146 -0.00000000 -3 -Lattice="2.742880597 0.0 0.0 -0.0 2.742880597 0.0 -1.371440299 -1.371440299 6.318625358" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10176.091231519882 REF_stress="-0.0001726136316574969 -0.0001726136316574969 -0.0002075036210350761 0.0 0.0 -0.0" REF_cohesion_energy=-17.935460495680672 pbc="T T T" -Os 1.37144030 1.37144030 2.10620827 0.00000000 0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.06850941 0.00000000 0.00000000 -0.00551167 -Au 0.00000000 0.00000000 4.14390714 -0.00000000 -0.00000000 0.00551167 -2 -Lattice="-1.39544386 1.39544386 -1.973395002 1.395444292 -1.395444292 -1.973394391 -2.572325757 -2.572325757 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.084108827186 REF_stress="-0.00011752417474552982 -0.00011752417474552982 -0.00014139627274071558 -0.0 0.0 2.2953940379986292e-05" REF_cohesion_energy=-8.461308114886378 pbc="T T T" -Cu -3.96777081 -1.17688309 -1.97339444 0.00000000 -0.00000000 -0.00000000 -Au -1.28616386 -1.28616429 -1.97339414 -0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.396714105 2.396714105 -1.549723055 2.396714105 -2.396714105 -1.549723055 -2.753650717 -2.753650717 1.549723055" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3909.0263736471857 REF_stress="-3.1217358916781356e-05 -3.1217358916781356e-05 0.0002607567627166443 0.0 0.0 -0.00010742444097833584" REF_cohesion_energy=-15.898412559005465 pbc="T T T" -B -0.62442648 -0.62442648 -1.54972305 -0.00420787 -0.00420787 0.00000000 -B -0.29345560 -0.29345560 0.00000000 0.00420787 0.00420787 -0.00000000 -Au -1.83576640 -1.83576640 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="4.213917086 -4.213917086 4.213917086 1.803492677 1.803492677 -0.0 -1.803492677 -0.0 1.803492677" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4230.184723755784 REF_stress="6.427103306396162e-06 6.427103306396162e-06 6.427103306396162e-06 -8.263418536795066e-06 8.263418536795066e-06 -8.263418536795066e-06" REF_cohesion_energy=-22.12649253622385 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -C 1.50579097 -1.50579097 3.30928364 0.00011056 -0.00011056 0.00011056 -C 2.70812612 -0.90463344 2.70812612 -0.00011056 0.00011056 -0.00011056 -3 -Lattice="2.973303571 -2.973303571 2.973303571 3.267706303 3.267706303 0.0 -3.267706303 -0.0 3.267706303" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8332.122967748292 REF_stress="-1.5608679458390678e-05 -1.5608679458390678e-05 -1.5608679458390678e-05 -1.8363152303989035e-06 1.8363152303989035e-06 -1.8363152303989035e-06" REF_cohesion_energy=-9.05189770681136 pbc="T T T" -Cs 2.08033714 1.18736916 2.08033714 0.00000000 0.00000000 0.00000000 -Au 2.47774289 -2.47774289 2.47774289 0.00003162 -0.00003162 0.00003162 -Au 1.38852866 -1.38852866 4.65623496 -0.00003162 0.00003162 -0.00003162 -3 -Lattice="2.87547466 0.0 -0.0 0.0 2.87547466 -0.0 -1.43773733 -1.43773733 4.877103388" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.113025628427 REF_stress="0.00012578759328232489 0.00012578759328232489 0.00023688466472145852 0.0 0.0 0.0" REF_cohesion_energy=-12.317230131046927 pbc="T T T" -Au 0.00000000 0.00000000 0.20144225 0.00000000 0.00000000 0.00329924 -Au 0.00000000 0.00000000 3.04996059 -0.00000000 -0.00000000 -0.00329924 -N 1.43773733 1.43773733 1.62570142 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.381437415 0.0 0.0 0.0 3.381437415 0.0 0.0 0.0 3.381437415" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5087.784707977331 REF_stress="3.305367414718026e-05 3.305367414718026e-05 3.305367414718026e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.569228296631081 pbc="T T T" -Zr 1.69071871 1.69071871 1.69071871 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="4.153574898 -0.0 -0.0 0.0 4.153574898 -0.0 -2.076787449 -2.076787449 8.256367093" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5069.226914255837 REF_stress="6.794366352475943e-05 6.794366352475943e-05 0.00014690521843191228 0.0 0.0 0.0" REF_cohesion_energy=-6.058971361697331 pbc="T T T" -Rb 0.00000000 0.00000000 6.33550869 -0.00000000 -0.00000000 -0.00720423 -Rb 2.07678745 2.07678745 1.92085840 0.00000000 0.00000000 0.00720423 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.393672175 1.393672175 -1.972912733 1.393671743 -1.393671743 -1.972913343 -4.256641731 -4.256642162 1.972913038" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9467.394310602522 REF_stress="3.1217358916781356e-05 3.1217358916781356e-05 1.652683707359013e-05 0.0 -0.0 -1.652683707359013e-05" REF_cohesion_energy=-17.517902970621435 pbc="T T T" -Pt -1.39051010 -1.39050967 -1.97291248 0.00400012 0.00400012 -0.00000000 -Pt -0.02837133 -0.02837133 0.00000056 -0.00400012 -0.00400012 -0.00000000 -Au -2.83776158 -2.83776158 0.00000056 0.00000000 -0.00000000 0.00000000 -3 -Lattice="1.525484773 -1.525484773 1.525484773 3.234405675 3.234405675 -0.0 -3.234405675 -0.0 3.234405675" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10039.429163532492 REF_stress="-0.00019464941442228376 -0.00019464941442228376 -0.00019464941442228376 -0.00015608679458390678 0.00015608679458390678 -0.00015608679458390678" REF_cohesion_energy=-15.8864943809931 pbc="T T T" -Ru 1.58662996 1.64777462 1.58662996 0.00000000 0.00000000 0.00000000 -Au 1.40874600 1.82565858 4.64315168 -0.00004834 0.00004834 -0.00004834 -Au 0.05559302 -0.05559411 3.28999869 0.00004834 -0.00004834 0.00004834 -3 -Lattice="2.642182334 -0.0 -0.0 -0.0 2.642182334 0.0 -1.321091167 -1.321091167 5.312702668" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11853.410785010874 REF_stress="-0.0002791199150206333 -0.0002791199150206333 -0.00015149600650790954 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.21678757697373 pbc="T T T" -Co 0.00000000 0.00000000 3.35394350 -0.00000000 -0.00000000 0.00300819 -Co 1.32109117 1.32109117 1.95875917 0.00000000 0.00000000 -0.00300819 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.772530417 1.772530417 -1.349786244 1.772530417 -1.772530417 -1.349786244 -3.427363525 -3.427363525 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3891.7882068708054 REF_stress="0.00025708413225584645 0.00025708413225584645 -0.00017904073496389307 0.0 -0.0 -0.0002644293931774421" REF_cohesion_energy=-9.014492336755211 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.71368176 -1.71368176 -1.34978624 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.531383758 -1.531383758 1.531383758 3.37748714 3.37748714 -0.0 -3.37748714 0.0 3.37748714" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7594.82072513234 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 -4.6826038375172033e-05 4.6826038375172033e-05 -4.6826038375172033e-05" REF_cohesion_energy=-23.886061438040088 pbc="T T T" -Ta -0.02886252 0.02886252 3.34862382 -0.00098190 0.00098190 -0.00098190 -Ta 1.56024681 1.81724033 1.56024602 0.00098190 -0.00098190 0.00098190 -Au 0.00000027 -0.00000027 -0.00000053 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.301894148 0.0 0.0 -0.0 3.301894148 -0.0 -1.650947074 -1.650947074 4.109383306" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.684549300955 REF_stress="0.0002451480832582536 0.0002451480832582536 9.640654959594242e-05 0.0 0.0 -0.0" REF_cohesion_energy=-7.631054012455934 pbc="T T T" -Zn 0.00000000 0.00000000 2.72165649 -0.00000000 0.00000000 0.00135549 -Zn 1.65094707 1.65094707 1.38772682 0.00000000 -0.00000000 -0.00135549 -Au 0.00000000 3.30189415 0.00000000 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-2.197198806 2.197198806 -1.404699097 2.197198806 -2.197198806 -1.404699097 -2.377651596 -2.377651596 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3822.60590738672 REF_stress="0.00024973887133425085 0.00024973887133425085 -2.2953940379986292e-05 0.0 -0.0 -0.00014323258797111448" REF_cohesion_energy=-8.983541516579862 pbc="T T T" -B -2.19719812 2.19719812 -1.40470010 0.00000000 0.00000000 0.00000000 -Au -1.18882511 -1.18882648 -1.40470010 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.827627061 -1.827627061 1.827627061 3.35106492 3.35106492 -0.0 -3.35106492 0.0 3.35106492" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.39441503897 REF_stress="-6.427103306396162e-06 -6.427103306396162e-06 -6.427103306396162e-06 2.2953940379986292e-05 -2.2953940379986292e-05 2.2953940379986292e-05" REF_cohesion_energy=-14.942694472369112 pbc="T T T" -Pr 1.72623075 1.62483381 1.72623075 -0.00000000 -0.00000000 -0.00000000 -Au 1.52302285 -1.52302321 1.52302285 -0.00000077 0.00000077 -0.00000077 -Au 0.40600079 -0.40600115 3.75706571 0.00000077 -0.00000077 0.00000077 -2 -Lattice="-1.75436255 1.75436255 -2.481019294 1.754362007 -1.754362007 -2.481020062 -2.481192768 -2.481192768 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17378.769413982685 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -0.0 -0.0 0.0 -8.263418536795066e-06" REF_cohesion_energy=-7.731309268583573 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -1.24059666 -1.24059611 -2.48101968 0.00000000 -0.00000000 0.00000000 -2 -Lattice="3.137442371 -0.0 -0.0 -0.0 3.137442371 -0.0 -0.0 -0.0 3.137442371" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5930.719257547388 REF_stress="0.00027269281171423716 0.00027269281171423716 0.00027269281171423716 -0.0 -0.0 -0.0" REF_cohesion_energy=-13.712785927588811 pbc="T T T" -Tc 1.56872119 1.56872119 1.56872119 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.756661736 1.756661736 -1.431277854 1.756661736 -1.756661736 -1.431277854 -5.230229094 -5.230229094 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4310.6165989969095 REF_stress="0.0002745291269446361 0.0002745291269446361 -2.7544728455983548e-06 -0.0 0.0 -0.0002855470183270295" REF_cohesion_energy=-2.7742391509191293 pbc="T T T" -Ar -5.23023011 -5.23023011 -2.86255428 0.00000000 0.00000000 0.00000000 -Au -2.61511557 -2.61511557 -1.43127642 0.00000000 0.00000000 -0.00000000 -2 -Lattice="-1.678847591 1.678847591 -2.374248389 1.678847072 -1.678847072 -2.374249124 -2.374248691 -2.374248691 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5273.1615953792125 REF_stress="-5.14168264511693e-05 -5.14168264511693e-05 -5.14168264511693e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-12.514930498512513 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.18712461 -1.18712409 -2.37424876 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.643950659 1.643950659 -1.372018049 1.643950659 -1.643950659 -1.372018049 -5.110567242 -5.110567242 1.372018049" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9139.373912488398 REF_stress="0.0001083425985935353 0.0001083425985935353 8.814313105914735e-05 0.0 0.0 6.427103306396161e-05" REF_cohesion_energy=-25.412682396297896 pbc="T T T" -Os -1.61550125 -1.61550125 -1.37201887 -0.00412713 -0.00412713 0.00000000 -Os -0.08802080 -0.08802080 -0.00000082 0.00412713 0.00412713 0.00000000 -Au -3.40704465 -3.40704465 -0.00000082 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.849246148 0.0 -0.0 0.0 2.849246148 -0.0 -1.424623074 -1.424623074 5.046413938" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.323028738447 REF_stress="-0.00015516863696870734 -0.00015516863696870734 -9.089760390474572e-05 0.0 -0.0 -0.0" REF_cohesion_energy=-12.58389221620655 pbc="T T T" -B 1.42462307 1.42462307 1.68213817 -0.00000000 -0.00000000 -0.00000000 -Au 0.00000000 0.00000000 0.28319293 0.00000000 0.00000000 0.00026945 -Au 0.00000000 0.00000000 3.08108340 -0.00000000 -0.00000000 -0.00026945 -3 -Lattice="2.844032348 0.0 0.0 0.0 2.844032348 0.0 -1.422016174 -1.422016174 6.079709535" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7666.251585484469 REF_stress="-0.00011660601713033036 -0.00011660601713033036 -7.528892444635504e-05 0.0 0.0 -0.0" REF_cohesion_energy=-12.578773373358672 pbc="T T T" -P 1.42201617 1.42201617 2.02657003 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.07374765 0.00000000 0.00000000 -0.00134674 -Au 0.00000000 0.00000000 3.97939241 -0.00000000 -0.00000000 0.00134674 -3 -Lattice="2.878520733 0.0 0.0 0.0 2.878520733 0.0 -1.439260367 -1.439260367 4.948191542" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7717.868416265615 REF_stress="-6.059840260316382e-05 -6.059840260316382e-05 0.00023045756141506238 -0.0 -0.0 0.0" REF_cohesion_energy=-12.664144677685726 pbc="T T T" -Au 0.00000000 0.00000000 0.22815833 0.00000000 0.00000000 -0.00438579 -Au 0.00000000 0.00000000 3.07063545 -0.00000000 -0.00000000 0.00438579 -C 1.43926037 1.43926037 1.64939689 -0.00000000 -0.00000000 0.00000000 -2 -Lattice="-1.695001672 1.695001672 -2.397087386 1.695002196 -1.695002196 -2.397086644 -2.461618684 -2.461618684 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5702.952599219128 REF_stress="0.0002166851971870706 0.0002166851971870706 0.00012762390851272379 -0.0 0.0 8.079787013755175e-05" REF_cohesion_energy=-6.949878203227854 pbc="T T T" -In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -1.23080908 -1.23080960 -2.39708701 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.344580111 1.344580111 -1.900187901 1.344580527 -1.344580527 -1.900187312 -2.897353497 -2.897353497 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5710.571425198252 REF_stress="-0.00025616597464064704 -0.00025616597464064704 -0.0002644293931774421 0.0 -0.0 1.652683707359013e-05" REF_cohesion_energy=-12.643996201552 pbc="T T T" -V -1.34458011 1.34458011 -1.90018736 0.00000000 0.00000000 0.00000000 -Au -1.44867654 -1.44867696 -1.90018707 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.568814082 -1.568814082 1.568814082 3.133711513 3.133711513 -0.0 -3.133711513 -0.0 3.133711513" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-10625.790396998873 REF_stress="9.640654959594242e-05 9.640654959594242e-05 9.640654959594242e-05 0.00031217358916781356 -0.00031217358916781356 0.00031217358916781356" REF_cohesion_energy=-12.735537601372926 pbc="T T T" -Pd -0.01726455 0.01726455 3.11644697 0.01042325 -0.01042325 0.01042325 -Pd 1.58607863 1.54763288 1.58607863 -0.01042325 0.01042325 -0.01042325 -Au -3.13371151 0.00000000 3.13371151 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.411126494 1.411126494 -1.99563322 1.411126931 -1.411126931 -1.995632603 -2.5770752 -2.5770752 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.5560175258693 REF_stress="-0.00011109707143913366 -0.00011109707143913366 -0.0001615957402751035 0.0 -0.0 4.958051122077039e-05" REF_cohesion_energy=-6.846751733659403 pbc="T T T" -Li -3.98820103 -1.16594805 -1.99563266 0.00000000 0.00000000 0.00000000 -Au -1.28853672 -1.28853716 -1.99563235 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.420996263 -0.0 -0.0 -0.0 3.420996263 -0.0 -1.710498132 -1.710498132 4.161006423" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7549.015265518718 REF_stress="9.365207675034407e-05 9.365207675034407e-05 0.0001918949415766854 -0.0 -0.0 0.0" REF_cohesion_energy=-5.729703713413073 pbc="T T T" -Au 0.00000000 0.00000000 -0.04193952 -0.00000000 -0.00000000 -0.00019206 -Au 0.00000000 0.00000000 2.81594488 0.00000000 0.00000000 0.00019206 -He 1.71049813 1.71049813 1.38700268 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.748267038 1.748267038 -2.471375556 1.748266498 -1.748266498 -2.471376321 -2.846904451 -2.846904992 2.471375939" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.135817347267 REF_stress="-0.0003140099043982125 -0.0003140099043982125 3.856261983837697e-05 -0.0 0.0 0.00020291283295907883" REF_cohesion_energy=-13.245332161117403 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au -1.89439078 -1.89439078 0.00000000 0.00111869 0.00111869 -0.00000000 -Au -0.95251421 -0.95251367 -2.47137594 -0.00111869 -0.00111869 0.00000000 -2 -Lattice="-2.077835352 2.077835352 -1.689452609 2.077835352 -2.077835352 -1.689452609 -4.621539625 -4.621539625 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.465361881558 REF_stress="-1.9281309919188485e-05 -1.9281309919188485e-05 -7.345260921595614e-06 -0.0 0.0 3.2135516531980806e-05" REF_cohesion_energy=-1.4745256946580412 pbc="T T T" -Au -2.31077013 -2.31077013 -1.68945160 0.00000000 0.00000000 0.00000000 -Xe -0.00000032 -0.00000032 0.00000100 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.717160746 -0.0 0.0 -0.0 3.717160746 0.0 -1.858580373 -1.858580373 4.59662956" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14300.203299966097 REF_stress="7.804339729195339e-05 7.804339729195339e-05 3.9480777453576426e-05 0.0 -0.0 0.0" REF_cohesion_energy=-14.751579399495313 pbc="T T T" -Pr 1.85858037 1.85858037 1.53221011 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.02363124 -0.00000000 -0.00000000 0.00067363 -Au 0.00000000 0.00000000 3.08805145 0.00000000 0.00000000 -0.00067363 -3 -Lattice="3.407358018 -0.0 -0.0 -0.0 3.407358018 -0.0 -1.703679009 -1.703679009 6.521719587" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-27124.488026224193 REF_stress="-1.1936048997592873e-05 -1.1936048997592873e-05 -1.0099733767193969e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-11.858633588093653 pbc="T T T" -Pb 0.00000000 0.00000000 0.30071838 -0.00000000 -0.00000000 -0.00019952 -Pb 0.00000000 0.00000000 4.04709418 0.00000000 0.00000000 0.00019952 -Au 1.70367901 1.70367901 2.17390628 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.772141471 0.0 0.0 -0.0 3.772141471 0.0 -1.886070735 -1.886070735 5.932722977" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8141.698345917842 REF_stress="2.4790255610385195e-05 2.4790255610385195e-05 -1.1936048997592873e-05 0.0 0.0 -0.0" REF_cohesion_energy=-8.939218492621876 pbc="T T T" -Rb 1.88607074 1.88607074 1.97757420 -0.00000000 -0.00000000 0.00000000 -Au 1.88607074 1.88607074 5.12471432 -0.00000000 -0.00000000 0.00015118 -Au 0.00000000 0.00000000 4.76315705 0.00000000 0.00000000 -0.00015118 -3 -Lattice="-1.517908291 1.517908291 -1.634319494 1.517908291 -1.517908291 -1.634319494 -4.776884523 -4.776884523 1.634319494" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7469.406448107323 REF_stress="-2.3872097995185745e-05 -2.3872097995185745e-05 0.00017444994688789583 0.0 0.0 0.0001726136316574969" REF_cohesion_energy=-26.26955335742332 pbc="T T T" -Mo -1.55025734 -1.55025734 -1.63432058 -0.00561349 -0.00561349 0.00000000 -Mo -0.04203930 -0.04203930 -0.00000109 0.00561349 0.00561349 -0.00000000 -Au -3.18459058 -3.18459058 -0.00000109 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.914595546 -1.914595546 1.914595546 3.293500406 3.293500406 -0.0 -3.293500406 -0.0 3.293500406" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8739.021477071323 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-14.96137169672329 pbc="T T T" -Y 1.73603220 1.55746820 1.73603220 0.00000000 0.00000000 0.00000000 -Au 1.59549645 -1.59549645 1.59549645 0.00000000 -0.00000000 0.00000000 -Au 0.49766310 -0.49766310 3.79116351 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="-1.813131844 1.813131844 -2.558842847 1.813131285 -1.813131285 -2.55884364 -3.014368997 -3.014369557 2.558843244" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9441.267675220814 REF_stress="-6.518919067916107e-05 -6.518919067916107e-05 0.00019464941442228376 -0.0 0.0 0.00013405101181911995" REF_cohesion_energy=-11.148183552813862 pbc="T T T" -In -1.20123734 -4.82750047 -0.00000040 0.00000000 0.00000000 0.00000000 -Au -2.00599538 -2.00599538 0.00000000 -0.00306861 -0.00306861 0.00000000 -Au -1.00837344 -1.00837288 -2.55884324 0.00306861 0.00306861 -0.00000000 -3 -Lattice="3.072822869 -0.0 0.0 -0.0 3.072822869 0.0 -1.536411434 -1.536411434 5.750572588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7927.061035540156 REF_stress="-0.00016435021312070184 -0.00016435021312070184 -0.0001579231098143057 0.0 0.0 -0.0" REF_cohesion_energy=-9.007556564535662 pbc="T T T" -Au 1.53641143 1.53641143 5.68504080 -0.00000000 -0.00000000 0.00215561 -Au 0.00000000 0.00000000 3.89924684 0.00000000 0.00000000 -0.00215561 -Cl 1.53641143 1.53641143 1.91685753 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="3.495597348 -0.0 -0.0 -0.0 3.495597348 -0.0 -1.747798674 -1.747798674 4.026468205" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7630.135810000193 REF_stress="-0.00024239361041265527 -0.00024239361041265527 -0.00011752417474552982 0.0 -0.0 0.0" REF_cohesion_energy=-13.24532481404276 pbc="T T T" -Si 1.74779867 1.74779867 1.34215618 -0.00000000 -0.00000000 -0.00000000 -Au 1.74779867 1.74779867 4.02156881 -0.00000000 -0.00000000 -0.00202654 -Au 0.00000000 0.00000000 2.68921177 0.00000000 0.00000000 0.00202654 -3 -Lattice="3.669240652 -0.0 -0.0 0.0 3.669240652 -0.0 -1.834620326 -1.834620326 4.52834092" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17941.178781648865 REF_stress="3.856261983837697e-05 3.856261983837697e-05 0.00019924020249828103 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.78251368866404 pbc="T T T" -Dy 1.83462033 1.83462033 1.50944660 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.01350841 -0.00000000 -0.00000000 -0.00638713 -Au 0.00000000 0.00000000 3.03240160 0.00000000 0.00000000 0.00638713 -2 -Lattice="3.882824229 0.0 0.0 0.0 3.882824229 0.0 0.0 0.0 3.882824229" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6889.049373837218 REF_stress="-0.0003094191163222152 -0.0003094191163222152 -0.0003094191163222152 -0.0 -0.0 -0.0" REF_cohesion_energy=-1.058537650317703 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Xe 1.94141211 1.94141211 1.94141211 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.801693395 -1.801693395 1.801693395 3.354877146 3.354877146 -0.0 -3.354877146 0.0 3.354877146" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14692.38251841092 REF_stress="8.447050059834955e-05 8.447050059834955e-05 8.447050059834955e-05 0.0001652683707359013 -0.0001652683707359013 0.0001652683707359013" REF_cohesion_energy=-14.734879256418935 pbc="T T T" -Nd 1.71885705 1.63602009 1.71885705 0.00000000 0.00000000 0.00000000 -Au 1.50141169 -1.50141169 1.50141169 0.00000360 -0.00000360 0.00000360 -Au 0.38311867 -0.38311867 3.73799581 -0.00000360 0.00000360 -0.00000360 -3 -Lattice="3.246545395 -3.246545395 3.246545395 2.535568553 2.535568553 0.0 -2.535568553 0.0 2.535568553" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19975.291275709274 REF_stress="1.1017891382393419e-05 1.1017891382393419e-05 1.1017891382393419e-05 -3.029920130158191e-05 3.029920130158191e-05 -3.029920130158191e-05" REF_cohesion_energy=-13.9519623939741 pbc="T T T" -Sm 1.14728457 -1.14728457 3.68285312 0.00213941 -0.00213941 0.00213941 -Sm 2.09926083 0.43630772 2.09926083 -0.00213941 0.00213941 -0.00213941 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.987883047 1.987883047 -2.810893467 1.987882432 -1.987882432 -2.810894337 -5.453846209 -5.453846824 2.810893902" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6768.990833221207 REF_stress="-8.263418536795066e-06 -8.263418536795066e-06 9.457023436554353e-05 -0.0 0.0 -9.640654959594242e-05" REF_cohesion_energy=-6.33773555850712 pbc="T T T" -K -2.32306024 -2.32305962 -2.81089311 -0.01684741 -0.01684741 0.00000000 -K -4.94873840 -4.94873779 -2.81089311 0.01684741 0.01684741 -0.00000000 -Au -3.63589901 -3.63589901 0.00000080 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.046868868 -0.0 0.0 -0.0 3.046868868 -0.0 0.0 -0.0 3.046868868" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6601.06769750552 REF_stress="-0.00014047811512551611 -0.00014047811512551611 -0.00014047811512551611 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.444896793220323 pbc="T T T" -Cu 1.52343443 1.52343443 1.52343443 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="3.579087007 -0.0 0.0 -0.0 3.579087007 0.0 0.0 0.0 3.579087007" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-15431.173533389867 REF_stress="-0.0002203578276478684 -0.0002203578276478684 -0.0002203578276478684 -0.0 -0.0 -0.0" REF_cohesion_energy=-7.8004517457684415 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 1.78954350 1.78954350 1.78954350 0.00000000 0.00000000 0.00000000 -3 -Lattice="2.741914096 0.0 0.0 -0.0 2.741914096 -0.0 -1.370957048 -1.370957048 5.009192954" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13073.577776475051 REF_stress="0.0003195188500894092 0.0003195188500894092 0.00027636544217503496 0.0 0.0 0.0" REF_cohesion_energy=-15.828494977349692 pbc="T T T" -Ni 0.00000000 0.00000000 3.20104100 0.00000000 -0.00000000 -0.00071965 -Ni 1.37095705 1.37095705 1.80815195 -0.00000000 0.00000000 0.00071965 -Au 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.158855598 -0.0 0.0 0.0 3.158855598 -0.0 0.0 -0.0 3.158855598" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7182.048577920539 REF_stress="1.8363152303989035e-05 1.8363152303989035e-05 1.8363152303989035e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.462762895738706 pbc="T T T" -Pd 1.57942780 1.57942780 1.57942780 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.629064668 -1.629064668 1.629064668 3.623479867 3.623479867 -0.0 -3.623479867 -0.0 3.623479867" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8991.504700815396 REF_stress="-1.3772364227991774e-05 -1.3772364227991774e-05 -1.3772364227991774e-05 -2.4790255610385195e-05 2.4790255610385195e-05 -2.4790255610385195e-05" REF_cohesion_energy=-9.00299600589642 pbc="T T T" -K 1.75084875 1.87263226 1.75084875 0.00000000 0.00000000 0.00000000 -Au 1.35755446 -1.35755332 1.35755446 0.00000000 -0.00000000 0.00000000 -Au 0.14972784 -0.14972670 3.77320770 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="2.683689899 -2.683689899 2.683689899 2.296153121 2.296153121 0.0 -2.296153121 -0.0 2.296153121" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7561.011991725686 REF_stress="-2.0199467534387938e-05 -2.0199467534387938e-05 -2.0199467534387938e-05 2.4790255610385195e-05 -2.4790255610385195e-05 2.4790255610385195e-05" REF_cohesion_energy=-13.272855203445943 pbc="T T T" -B 1.65994798 0.63620514 1.65994798 0.00000000 0.00000000 0.00000000 -Au 0.16265063 -0.16265063 0.16265063 -0.00022523 0.00022523 -0.00022523 -Au 0.86109222 -0.86109222 3.15724534 0.00022523 -0.00022523 0.00022523 -2 -Lattice="3.054120877 0.0 0.0 0.0 3.054120877 0.0 0.0 0.0 3.054120877" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3934.5386844185746 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -1.8363152303989035e-06 -0.0 -0.0 -0.0" REF_cohesion_energy=-6.829418626364713 pbc="T T T" -Li 1.52706044 1.52706044 1.52706044 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.582466761 -1.582466761 1.582466761 3.073680043 3.073680043 0.0 -3.073680043 0.0 3.073680043" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-16289.47312269877 REF_stress="0.00012486943566712542 0.00012486943566712542 0.00012486943566712542 -6.702550590955998e-05 6.702550590955998e-05 -6.702550590955998e-05" REF_cohesion_energy=-7.41962741027055 pbc="T T T" -Zn 0.00545965 -0.00545965 3.07913970 0.00514503 -0.00514503 0.00514503 -Zn 1.57700711 1.49667294 1.57700711 -0.00514503 0.00514503 -0.00514503 -Au 4.65614680 1.49121328 1.58246676 -0.00000000 0.00000000 0.00000000 -3 -Lattice="1.632700307 -1.632700307 1.632700307 2.390975767 2.390975767 -0.0 -2.390975767 0.0 2.390975767" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-3767.7196203985973 REF_stress="3.580814699277862e-05 3.580814699277862e-05 3.580814699277862e-05 4.0398935068775876e-05 -4.0398935068775876e-05 4.0398935068775876e-05" REF_cohesion_energy=-9.029063119307011 pbc="T T T" -H -0.79699212 0.79699212 1.59398423 0.00000000 -0.00000000 0.00000000 -H 0.79699173 1.59398404 0.79699231 -0.00000000 0.00000000 -0.00000000 -Au -0.00000019 0.00000019 0.00000039 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.654540394 -0.0 0.0 -0.0 3.654540394 0.0 -1.827270197 -1.827270197 6.145488362" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-13884.42609514231 REF_stress="0.00012946022374312269 0.00012946022374312269 0.00026902018125343936 0.0 0.0 -0.0" REF_cohesion_energy=-6.064851261409785 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -I 0.00000000 0.00000000 4.38512653 0.00000000 0.00000000 -0.00363194 -I 1.82727020 1.82727020 1.76036183 -0.00000000 -0.00000000 0.00363194 -3 -Lattice="3.65662209 0.0 0.0 0.0 3.65662209 0.0 -1.828311045 -1.828311045 4.511445648" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-19417.17600673262 REF_stress="-0.00030850095870701576 -0.00030850095870701576 -2.570841322558465e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-12.50851339341898 pbc="T T T" -Er 1.82831104 1.82831104 1.50381534 -0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.01000497 0.00000000 0.00000000 -0.00449403 -Au 0.00000000 0.00000000 3.01763565 -0.00000000 -0.00000000 0.00449403 -3 -Lattice="-1.709758278 1.709758278 -2.415634945 1.709757749 -1.709757749 -2.415635693 -3.116920704 -3.116921232 2.415635319" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7922.614341804589 REF_stress="0.00025249334417984924 0.00025249334417984924 9.273391913514463e-05 0.0 -0.0 -0.00013955995751031665" REF_cohesion_energy=-10.932372386108 pbc="T T T" -Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.10964065 -2.10964065 0.00000000 0.00380780 0.00380780 -0.00000000 -Au -1.00728058 -1.00728005 -2.41563532 -0.00380780 -0.00380780 -0.00000000 -3 -Lattice="2.835846341 -0.0 0.0 -0.0 2.835846341 0.0 -1.41792317 -1.41792317 6.536930528" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7722.740547742797 REF_stress="-0.00021852151241746952 -0.00021852151241746952 -0.00026351123556224264 0.0 0.0 -0.0" REF_cohesion_energy=-12.311856178836933 pbc="T T T" -As 1.41792317 1.41792317 2.17897628 0.00000000 0.00000000 0.00000000 -Au 1.41792317 1.41792317 6.52513133 0.00000000 0.00000000 -0.00165142 -Au 0.00000000 0.00000000 4.36975176 -0.00000000 -0.00000000 0.00165142 -3 -Lattice="2.932362517 0.0 0.0 0.0 2.932362517 0.0 -1.466181259 -1.466181259 4.526950053" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5054.678887473854 REF_stress="2.9381043686382456e-05 2.9381043686382456e-05 0.00012486943566712542 -0.0 -0.0 0.0" REF_cohesion_energy=-8.591030558694001 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -F 0.00000000 0.00000000 3.28817882 -0.00000000 -0.00000000 0.00043657 -F 1.46618126 1.46618126 1.23877123 0.00000000 0.00000000 -0.00043657 -3 -Lattice="3.266204011 -0.0 0.0 -0.0 3.266204011 0.0 -1.633102005 -1.633102005 6.427046586" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8062.758100235016 REF_stress="4.0398935068775876e-05 4.0398935068775876e-05 2.2953940379986292e-05 -0.0 -0.0 0.0" REF_cohesion_energy=-12.332363338916366 pbc="T T T" -Sn 0.00000000 0.00000000 4.55176542 0.00000000 0.00000000 -0.05505606 -Sn 1.63310201 1.63310201 1.87528116 -0.00000000 -0.00000000 0.05505606 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -2 -Lattice="3.525633558 -0.0 -0.0 0.0 3.525633558 -0.0 -0.0 -0.0 3.525633558" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-14913.650811600153 REF_stress="5.6007614527166554e-05 5.6007614527166554e-05 5.6007614527166554e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-8.216944124054862 pbc="T T T" -Ho 1.76281678 1.76281678 1.76281678 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.14377228 -3.14377228 3.14377228 2.928177964 2.928177848 -1.16e-07 -2.928177964 -1.16e-07 2.928177848" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7675.783259910554 REF_stress="-0.00022311230049346675 -0.00022311230049346675 -0.00022311230049346675 -3.856261983837697e-05 3.856261983837697e-05 -3.856261983837697e-05" REF_cohesion_energy=-8.803872167453846 pbc="T T T" -Tl 0.12356813 2.80460861 3.05174537 -0.01453959 0.01453959 -0.01453959 -Tl 0.99622149 -0.99622260 3.92439885 0.01453959 -0.01453959 0.01453959 -Au 2.02398379 0.90419306 2.02398318 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.254605172 2.254605172 -1.603622742 2.254605172 -2.254605172 -1.603622742 -3.389146764 -3.389146764 1.603622742" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7746.3490212530505 REF_stress="3.488998937757916e-05 3.488998937757916e-05 -2.0199467534387938e-05 -0.0 -0.0 1.9281309919188485e-05" REF_cohesion_energy=-12.55322575567061 pbc="T T T" -Au -2.41299147 -2.41299147 0.00000000 -0.00518360 -0.00518360 0.00000000 -Au -0.97615529 -0.97615529 -1.60362274 0.00518360 0.00518360 -0.00000000 -N 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.384441816 1.384441816 -1.953934302 1.384441389 -1.384441389 -1.953934908 -4.292639561 -4.292639988 1.953934605" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7672.6348267414905 REF_stress="4.958051122077039e-05 4.958051122077039e-05 0.00017169547404229747 -0.0 0.0 4.590788075997259e-06" REF_cohesion_energy=-10.808790297180167 pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Au -2.94983708 -2.94983708 0.00000000 -0.00040083 -0.00040083 0.00000000 -Au -1.34280291 -1.34280248 -1.95393460 0.00040083 0.00040083 -0.00000000 -2 -Lattice="-1.652750245 1.652750245 -1.350517115 1.652750245 -1.652750245 -1.350517115 -5.315278291 -5.315278291 -0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4563.462235788256 REF_stress="-0.0003277822686262043 -0.0003277822686262043 -0.00017353178927269637 0.0 -0.0 0.00022678493095426458" REF_cohesion_energy=-3.436846074656387 pbc="T T T" -Au -2.65763949 -2.65763949 -1.35051685 0.00000000 0.00000000 0.00000000 -Ne -0.00000035 -0.00000035 0.00000027 0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.663145846 0.0 0.0 0.0 3.663145846 0.0 -1.831572923 -1.831572923 4.776082002" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8026.207801944394 REF_stress="-1.8363152303989035e-06 -1.8363152303989035e-06 -0.0001689410011966991 -0.0 0.0 0.0" REF_cohesion_energy=-8.57986916790469 pbc="T T T" -Au 1.83157292 1.83157292 4.36130523 0.00000000 0.00000000 -0.00138737 -Au 0.00000000 0.00000000 3.59883226 -0.00000000 -0.00000000 0.00138737 -Br 1.83157292 1.83157292 1.59202775 -0.00000000 -0.00000000 0.00000000 -3 -Lattice="1.749107769 -1.749107769 1.749107769 3.25713197 3.25713197 0.0 -3.25713197 -0.0 3.25713197" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9440.968946879997 REF_stress="0.00026626570840784103 0.00026626570840784103 0.00026626570840784103 8.630681582874845e-05 -8.630681582874845e-05 8.630681582874845e-05" REF_cohesion_energy=-10.849455211997338 pbc="T T T" -In 1.66874688 1.58838509 1.66874688 0.00000000 0.00000000 0.00000000 -Au 1.75894569 -1.75894569 1.75894569 0.00288606 -0.00288606 0.00288606 -Au 0.07052388 -0.07052388 3.32765585 -0.00288606 0.00288606 -0.00288606 -3 -Lattice="-3.212010464 3.212010464 -1.499170736 3.212010464 -3.212010464 -1.499170736 -3.69689544 -3.69689544 1.499170736" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4853.456285795233 REF_stress="0.00013221469658872105 0.00013221469658872105 -0.00023229387664546128 -0.0 0.0 -0.000313091746783013" REF_cohesion_energy=-13.420723670193183 pbc="T T T" -Au -2.46459696 -2.46459696 0.00000000 0.00000000 0.00000000 0.00000000 -O -1.59125882 -1.59125882 -1.49917074 0.00154575 0.00154575 0.00000000 -O -3.33793510 -3.33793510 -1.49917074 -0.00154575 -0.00154575 0.00000000 -3 -Lattice="1.595510298 -1.595510298 1.595510298 3.436094401 3.436094401 0.0 -3.436094401 0.0 3.436094401" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.92616928324 REF_stress="5.14168264511693e-05 5.14168264511693e-05 5.14168264511693e-05 0.00019648572965268266 -0.00019648572965268266 0.00019648572965268266" REF_cohesion_energy=-15.981202930539439 pbc="T T T" -Nd -0.34770357 0.34770357 3.08839200 0.00068880 -0.00068880 0.00068880 -Nd 1.94321309 1.49288131 1.94321425 -0.00068880 0.00068880 -0.00068880 -Au -0.00000039 0.00000039 0.00000078 -0.00000000 0.00000000 0.00000000 -3 -Lattice="3.884073346 0.0 0.0 -0.0 3.884073346 -0.0 -1.942036673 -1.942036673 4.427205108" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-23347.79404516738 REF_stress="-0.000170777316427098 -0.000170777316427098 -0.00015516863696870734 0.0 0.0 0.0" REF_cohesion_energy=-11.845642772077554 pbc="T T T" -Tb 0.00000000 0.00000000 3.14482845 -0.00000000 0.00000000 0.00982650 -Tb 1.94203667 1.94203667 1.28237665 0.00000000 -0.00000000 -0.00982650 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.79373014 -6.45e-07 -2.58e-06 -6.45e-07 3.79373014 -2.58e-06 -1.896862717 -1.896862717 4.79826881" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6327.968317085087 REF_stress="0.0009631473383442247 0.0009631473383442247 -0.0018693689045460838 -0.0 -0.0 0.0" REF_cohesion_energy=-6.980776992187202 pbc="T T T" -Na 0.00000141 0.00000141 3.33238367 -0.00000000 -0.00000000 -0.13719792 -Na 1.89686537 1.89686537 1.46587998 0.00000000 0.00000000 0.13719792 -Au 3.79372949 3.79372949 -0.00000516 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.937897881 -1.937897881 1.937897881 2.611080853 2.611080853 -0.0 -2.611080853 -0.0 2.611080853" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-5055.611942560871 REF_stress="0.00013313285420392051 0.00013313285420392051 0.00013313285420392051 0.00020658546341987663 -0.00020658546341987663 0.00020658546341987663" REF_cohesion_energy=-9.524085645711239 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -F 0.64859770 -0.64859770 3.25967855 -0.00724820 0.00724820 -0.00724820 -F 1.28930018 1.32178067 1.28930018 0.00724820 -0.00724820 0.00724820 -3 -Lattice="3.676183135 -0.0 -0.0 -0.0 3.676183135 0.0 -1.838091568 -1.838091568 4.532814037" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-17282.10704964651 REF_stress="3.9480777453576426e-05 3.9480777453576426e-05 0.00012119680520632764 -0.0 -0.0 -0.0" REF_cohesion_energy=-12.957692470710754 pbc="T T T" -Tb 1.83809157 1.83809157 1.51093764 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 -0.01169315 -0.00000000 0.00000000 -0.02389352 -Au 0.00000000 0.00000000 3.03356843 0.00000000 -0.00000000 0.02389352 -3 -Lattice="2.933620642 -2.933620642 2.933620642 2.941602227 2.941602227 -0.0 -2.941602227 0.0 2.941602227" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4457.614101879078 REF_stress="-0.00023504834949105964 -0.00023504834949105964 -0.00023504834949105964 -8.35523429831501e-05 8.35523429831501e-05 -8.35523429831501e-05" REF_cohesion_energy=-11.012806468777853 pbc="T T T" -Te 1.10272351 -1.10272351 4.04432574 -0.01503375 0.01503375 -0.01503375 -Te 1.83089713 1.11070509 1.83089713 0.01503375 -0.01503375 0.01503375 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.278905609 2.278905609 -2.005706514 2.278905609 -2.278905609 -2.005706514 -4.389052722 -4.389052722 2.005706514" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4456.840650538189 REF_stress="0.0002901378064030267 0.0002901378064030267 7.620708206155449e-05 0.0 0.0 0.0001726136316574969" REF_cohesion_energy=-10.239355127889212 pbc="T T T" -Te -1.64866697 -1.64866697 -2.00570490 -0.06679315 -0.06679315 0.00000000 -Te -4.20340637 -4.20340637 -2.00570490 0.06679315 0.06679315 -0.00000000 -Au -2.92603667 -2.92603667 0.00000161 0.00000000 0.00000000 0.00000000 -3 -Lattice="-2.400576054 2.400576054 -1.872152845 2.400576054 -2.400576054 -1.872152845 -4.249622891 -4.249622891 1.872152845" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12548.775168533482 REF_stress="4.866235360557094e-05 4.866235360557094e-05 7.620708206155449e-05 0.0 0.0 7.896155490715285e-05" REF_cohesion_energy=-8.419390614881195 pbc="T T T" -Au -2.77183512 -2.77183512 0.00000000 0.00010259 0.00010259 -0.00000000 -Au -1.47778777 -1.47778777 -1.87215284 -0.00010259 -0.00010259 0.00000000 -I 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.508088044 1.508088044 -1.82218026 1.508088044 -1.508088044 -1.82218026 -4.69401477 -4.69401477 1.82218026" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7595.755862026279 REF_stress="-0.00010558812574793694 -0.00010558812574793694 -0.0001882223111158876 0.0 -0.0 -3.580814699277862e-05" REF_cohesion_energy=-24.82119833197885 pbc="T T T" -Ta -1.56723829 -1.56723829 -1.82217970 0.00387182 0.00387182 -0.00000000 -Ta 0.00256764 0.00256764 0.00000056 -0.00387182 -0.00387182 0.00000000 -Au -3.12934271 -3.12934271 0.00000056 0.00000000 0.00000000 0.00000000 -3 -Lattice="3.21116655 0.0 -0.0 0.0 3.21116655 -0.0 -1.605583275 -1.605583275 5.771196059" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6807.832969772945 REF_stress="-5.6925772142366004e-05 -5.6925772142366004e-05 -0.00023872097995185744 -0.0 -0.0 -0.0" REF_cohesion_energy=-20.656410663645147 pbc="T T T" -Hf 0.00000000 0.00000000 3.90266057 -0.00000000 -0.00000000 -0.00161182 -Hf 1.60558327 1.60558327 1.86853549 0.00000000 0.00000000 0.00161182 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.632083984 1.632083984 -2.308322473 1.632083479 -1.632083479 -2.308323188 -4.075545517 -4.075546022 2.308322831" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-6436.842202591569 REF_stress="0.00017353178927269637 0.00017353178927269637 -1.8363152303989035e-05 0.0 -0.0 8.079787013755175e-05" REF_cohesion_energy=-20.52801388226817 pbc="T T T" -Zr -1.41506142 -1.41506092 -2.30832218 0.00555024 0.00555024 -0.00000000 -Zr -4.01899946 -4.01899896 -2.30832218 -0.00555024 -0.00555024 0.00000000 -Au -2.71703019 -2.71703019 0.00000065 0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.237372593 -0.0 0.0 -0.0 3.237372593 0.0 -1.618686296 -1.618686296 4.279318234" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4130.277371825062 REF_stress="2.3872097995185745e-05 2.3872097995185745e-05 -0.00015884126742950514 -0.0 -0.0 0.0" REF_cohesion_energy=-8.975610892742225 pbc="T T T" -Li 0.00000000 0.00000000 2.93799037 0.00000000 0.00000000 -0.00923617 -Li 1.61868630 1.61868630 1.34132786 -0.00000000 -0.00000000 0.00923617 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.382685691 -0.0 0.0 0.0 3.382685691 0.0 -1.691342845 -1.691342845 4.41402973" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11553.696229220332 REF_stress="0.00021209440911107333 0.00021209440911107333 -0.00025616597464064704 -0.0 -0.0 0.0" REF_cohesion_energy=-10.461742277631856 pbc="T T T" -Ag 0.00000000 0.00000000 2.94273154 0.00000000 0.00000000 -0.00630229 -Ag 1.69134285 1.69134285 1.47129819 -0.00000000 -0.00000000 0.00630229 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.521136801 1.521136801 -2.118313857 1.521136338 -1.521136338 -2.118314523 -4.615188607 -4.61518907 2.11831419" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-12178.103324893573 REF_stress="1.9281309919188485e-05 1.9281309919188485e-05 1.0099733767193969e-05 0.0 -0.0 -2.754472845598355e-05" REF_cohesion_energy=-4.839795708672682 pbc="T T T" -Hg -3.13820470 -3.13820470 0.00000000 0.00137503 0.00137503 0.00000000 -Hg -1.47698437 -1.47698391 -2.11831419 -0.00137503 -0.00137503 -0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2 -Lattice="-1.462952455 1.462952455 -2.068926579 1.462952002 -1.462952002 -2.06892722 -2.068926854 -2.068926854 0.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4120.703309546045 REF_stress="-0.00024239361041265527 -0.00024239361041265527 -0.00024239361041265527 -0.0 0.0 -0.0" REF_cohesion_energy=-8.247567092364989 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Au -1.03446365 -1.03446320 -2.06892690 0.00000000 0.00000000 0.00000000 -3 -Lattice="-1.735120652 1.735120652 -2.435925055 1.735120119 -1.735120119 -2.435925814 -2.972486965 -2.972487498 2.435925435" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-11218.208421920204 REF_stress="0.00011109707143913366 0.00011109707143913366 -5.6925772142366004e-05 0.0 -0.0 0.00012119680520632764" REF_cohesion_energy=-11.477776437604916 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Au -1.99673459 -1.99673459 0.00000000 -0.00228160 -0.00228160 0.00000000 -Au -0.97575291 -0.97575237 -2.43592543 0.00228160 0.00228160 -0.00000000 -3 -Lattice="2.176433186 -2.176433186 2.176433186 2.340230798 2.340230798 -0.0 -2.340230798 -0.0 2.340230798" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4853.640490809286 REF_stress="0.00010191549528713913 0.00010191549528713913 0.00010191549528713913 -9.181576151994517e-06 9.181576151994517e-06 -9.181576151994517e-06" REF_cohesion_energy=-13.60492868424626 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 0.90196023 -0.90196023 3.24219103 0.00075153 -0.00075153 0.00075153 -O 1.27447295 1.06575784 1.27447295 -0.00075153 0.00075153 -0.00075153 -3 -Lattice="3.403504808 0.0 -0.0 0.0 3.403504808 0.0 -1.701752404 -1.701752404 5.095186858" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-18168.717510759077 REF_stress="0.00015333232173830844 0.00015333232173830844 -0.00024973887133425085 -0.0 -0.0 -0.0" REF_cohesion_energy=-15.772544406376255 pbc="T T T" -Nd 0.00000000 0.00000000 3.11559388 -0.00000000 0.00000000 -0.00253999 -Nd 1.70175240 1.70175240 1.97959298 0.00000000 -0.00000000 0.00253999 -Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -3 -Lattice="3.407208484 -0.0 0.0 0.0 3.407208484 -0.0 -1.703604242 -1.703604242 4.37310745" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-9404.80536711683 REF_stress="-0.00020658546341987663 -0.00020658546341987663 -6.610734829436053e-05 -0.0 -0.0 -0.0" REF_cohesion_energy=-18.16287929153077 pbc="T T T" -Ta 1.70360424 1.70360424 1.45770181 -0.00000000 0.00000000 0.00000000 -Au 1.70360424 1.70360424 4.35386499 -0.00000000 0.00000000 0.00657585 -Au 0.00000000 0.00000000 2.93464608 0.00000000 -0.00000000 -0.00657585 -3 -Lattice="2.788604232 0.0 -0.0 -0.0 2.788604232 -0.0 -1.394302116 -1.394302116 4.377302707" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4851.115490036779 REF_stress="-8.906128867434682e-05 -8.906128867434682e-05 -7.712523967675394e-05 0.0 0.0 0.0" REF_cohesion_energy=-11.079927911739105 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -O 0.00000000 0.00000000 3.19304392 -0.00000000 -0.00000000 -0.00136886 -O 1.39430212 1.39430212 1.18425879 0.00000000 0.00000000 0.00136886 -2 -Lattice="3.353636842 0.0 0.0 0.0 3.353636842 0.0 0.0 0.0 3.353636842" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-4988.675503214983 REF_stress="0.00031860069247420975 0.00031860069247420975 0.00031860069247420975 -0.0 -0.0 -0.0" REF_cohesion_energy=-10.364265153582892 pbc="T T T" -Sc 1.67681842 1.67681842 1.67681842 0.00000000 0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="1.527132911 -1.527132911 1.527132911 3.242435418 3.242435418 -0.0 -3.242435418 0.0 3.242435418" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.674040031243 REF_stress="1.652683707359013e-05 1.652683707359013e-05 1.652683707359013e-05 -0.0 0.0 -0.0" REF_cohesion_energy=-26.7433085071425 pbc="T T T" -W -0.09003813 0.09003813 3.15239781 0.00358155 -0.00358155 0.00358155 -W 1.61717069 1.62526473 1.61717122 -0.00358155 0.00358155 -0.00358155 -Au -0.00000018 0.00000018 0.00000035 0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.146533778 2.146533778 -1.572535744 2.146533778 -2.146533778 -1.572535744 -3.582206726 -3.582206726 1.572535744" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-7560.9210375390585 REF_stress="-5.5089456911967096e-06 -5.5089456911967096e-06 2.2035782764786838e-05 0.0 -0.0 5.417129929676765e-05" REF_cohesion_energy=-13.181901016818301 pbc="T T T" -B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au -2.58860719 -2.58860719 0.00000000 0.00017072 0.00017072 -0.00000000 -Au -0.99359954 -0.99359954 -1.57253574 -0.00017072 -0.00017072 0.00000000 -3 -Lattice="1.618032394 -1.618032394 1.618032394 3.40490336 3.40490336 -0.0 -3.40490336 -0.0 3.40490336" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-8064.717232796909 REF_stress="-6.886182113995888e-05 -6.886182113995888e-05 -6.886182113995888e-05 0.0001772044197334942 -0.0001772044197334942 0.0001772044197334942" REF_cohesion_energy=-11.05254800917919 pbc="T T T" -Au 0.53934441 -0.53934441 0.53934441 -0.00000026 0.00000026 -0.00000026 -Au -0.59562338 0.59562338 2.80927998 0.00000026 -0.00000026 0.00000026 -Se 1.67431220 1.73059116 1.67431220 -0.00000000 0.00000000 0.00000000 diff --git a/examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz b/examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz deleted file mode 120000 index d6499c2137..0000000000 --- a/examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz +++ /dev/null @@ -1 +0,0 @@ -../../tests/resources/pbesol_alloys_MAD_compatible_reduced.xyz \ No newline at end of file diff --git a/examples/fine-tuning/pet-mad-eval.xyz b/examples/fine-tuning/pet-mad-eval.xyz deleted file mode 100644 index 6c04c26bfe..0000000000 --- a/examples/fine-tuning/pet-mad-eval.xyz +++ /dev/null @@ -1,503 +0,0 @@ -3 -Lattice="3.319520950317383 -0.0 0.0 -0.0 3.319520950317383 0.0 -1.6597604751586914 -1.6597604751586914 5.175168991088867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.36761474609375 pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 0.00254869 0.00081349 -0.02583824 -Ni 0.00000000 0.00000000 2.83045268 0.00004233 -0.00195145 0.33801544 -Ni 1.65976048 1.65976048 2.34471631 -0.00259107 0.00113796 -0.31217721 -3 -Lattice="1.6763279438018799 -1.6763279438018799 1.6763279438018799 3.0653350353240967 3.0653350353240967 0.0 -3.0653350353240967 0.0 3.0653350353240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.851686477661133 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 -0.00167041 -0.00600262 0.00518023 -V -0.00640725 0.00640725 3.05892777 0.09002664 -0.07164083 0.07603315 -V 1.68273520 1.38259983 1.68273520 -0.08835620 0.07764348 -0.08121338 -3 -Lattice="2.3467421531677246 -2.3467421531677246 2.3467421531677246 2.943209648132324 2.943209648132324 -0.0 -2.943209648132324 -0.0 2.943209648132324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.41228675842285 pbc="T T T" -Sm 1.76331818 1.17989302 1.76331818 0.00238018 0.00125511 0.00584184 -Os 1.95562232 0.98758882 4.89883184 -0.00562768 0.00094488 -0.00038040 -Os 0.97454631 -0.97454494 3.91775608 0.00324748 -0.00220000 -0.00546145 -3 -Lattice="2.615643262863159 0.0 0.0 0.0 2.615643262863159 0.0 -1.3078216314315796 -1.3078216314315796 8.185998916625977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.904197692871094 pbc="T T T" -Nd 0.00000000 0.00000000 0.00851967 0.00183624 0.00016571 -0.12442283 -Nd 0.00000000 0.00000000 5.44881248 -0.00445487 0.00013012 0.12025230 -Nb 1.30782163 1.30782163 2.72866607 0.00261867 -0.00029582 0.00417043 -3 -Lattice="-1.3624414205551147 1.3624414205551147 -1.926816701889038 1.3624409437179565 -1.3624409437179565 -1.9268172979354858 -4.678328037261963 -4.678328514099121 1.9268170595169067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.325990676879883 pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 -0.01573535 -0.01252676 -0.00496128 -Os -2.94064498 -2.94064498 0.00000000 -0.47692978 -0.46784067 0.00427315 -Os -1.73768353 -1.73768306 -1.92681706 0.49266517 0.48036736 0.00068809 -3 -Lattice="3.761378526687622 0.0 0.0 0.0 3.761378526687622 -0.0 -1.880689263343811 -1.880689263343811 4.919428825378418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.595087051391602 pbc="T T T" -Er 0.00000000 0.00000000 0.12345934 -0.00362628 -0.00170778 -0.15157741 -Er 0.00000000 0.00000000 3.15616059 -0.00134597 0.00796000 0.13676029 -Al 1.88068926 1.88068926 1.63980997 0.00497225 -0.00625223 0.01481714 -3 -Lattice="2.9061434268951416 0.0 -0.0 0.0 2.9061434268951416 0.0 -1.4530717134475708 -1.4530717134475708 5.716741561889648" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.757186889648438 pbc="T T T" -Tc 0.00000000 0.00000000 3.57362080 0.00235311 -0.00576541 0.92804492 -Tc 1.45307171 1.45307171 2.14312077 -0.00474287 0.00464450 -0.91774070 -Hg 0.00000000 0.00000000 0.00000000 0.00238967 0.00112095 -0.01030417 -3 -Lattice="3.4914979934692383 -0.0 0.0 -0.0 3.4914979934692383 0.0 -1.7457489967346191 -1.7457489967346191 11.585183143615723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.1195812225341797 pbc="T T T" -Ti 1.74574900 1.74574900 3.86172724 -0.00000000 -0.00000000 -0.00000000 -Xe 1.74574900 1.74574900 11.48392296 -0.00139644 0.00029709 0.06403714 -Xe 0.00000000 0.00000000 7.82471466 0.00139643 -0.00029710 -0.06403714 -3 -Lattice="3.211198568344116 0.0 0.0 -0.0 3.211198568344116 0.0 -1.605599284172058 -1.605599284172058 4.179919242858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.994468688964844 pbc="T T T" -Ga 0.00000000 0.00000000 2.81231427 -0.00125027 -0.00053038 -0.03754452 -Ga 1.60559928 1.60559928 1.36760509 -0.00060181 0.00464401 0.04169902 -Re 0.00000000 0.00000000 0.00000000 0.00185215 -0.00411358 -0.00415446 -3 -Lattice="1.36557137966156 -1.36557137966156 1.36557137966156 3.0807220935821533 3.0807220935821533 0.0 -3.0807220935821533 -0.0 3.0807220935821533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579692840576172 pbc="T T T" -Li -0.34412110 0.34412110 2.73660088 -0.00000700 -0.01349324 0.00288467 -Li 1.70969307 1.37102890 1.70969307 -0.00349648 -0.01117134 0.00318454 -Ru 0.00000032 -0.00000032 0.00000032 0.00350346 0.02466454 -0.00606922 -3 -Lattice="3.1958072185516357 -0.0 0.0 -0.0 3.1958072185516357 0.0 -1.5979036092758179 -1.5979036092758179 6.452485084533691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.807910919189453 pbc="T T T" -La 0.00000000 0.00000000 0.68816441 0.01522785 -0.01391263 -1.58324087 -La 0.00000000 0.00000000 3.61349249 0.00996241 -0.03412381 1.63759792 -N 1.59790361 1.59790361 2.15082836 -0.02519029 0.04803637 -0.05435707 -2 -Lattice="-2.094250440597534 2.094250440597534 -1.6390308141708374 2.094250440597534 -2.094250440597534 -1.6390308141708374 -3.895812511444092 -3.895812511444092 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.463149070739746 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00467514 0.00325522 -0.00069749 -Xe -1.94790626 -1.94790626 -1.63903081 -0.00467514 -0.00325522 0.00069755 -2 -Lattice="3.8298025131225586 0.0 0.0 0.0 3.8298025131225586 0.0 0.0 0.0 3.8298025131225586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.852752685546875 pbc="T T T" -Gd 1.91490126 1.91490126 1.91490126 -0.00128347 -0.00026886 0.00389313 -Bi 0.00000000 0.00000000 0.00000000 0.00128344 0.00026885 -0.00389312 -2 -Lattice="3.1887214183807373 -0.0 -0.0 0.0 3.1887214183807373 0.0 0.0 0.0 3.1887214183807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.489465713500977 pbc="T T T" -Sc 1.59436071 1.59436071 1.59436071 0.00708140 0.00201560 0.00271508 -Ir 0.00000000 0.00000000 0.00000000 -0.00708148 -0.00201562 -0.00271511 -3 -Lattice="3.5827956199645996 -0.0 -0.0 -0.0 3.5827956199645996 -0.0 -1.7913978099822998 -1.7913978099822998 11.410103797912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2916769981384277 pbc="T T T" -Ca 3.58279562 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -He 0.00000000 0.00000000 6.51818323 0.00091272 -0.00037105 0.00520520 -He 1.79139781 1.79139781 4.89192104 -0.00091272 0.00037105 -0.00520520 -2 -Lattice="-2.0449814796447754 2.0449814796447754 -2.8920793533325195 2.0449821949005127 -2.0449821949005127 -2.892078399658203 -3.3924431800842285 -3.3924431800842285 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.1862001419067383 pbc="T T T" -Rb 0.00000000 0.00000000 0.00000000 -0.00303620 -0.00449856 0.00629166 -Tl -1.69622135 -1.69622195 -2.89207888 0.00303619 0.00449856 -0.00629166 -3 -Lattice="1.5118452310562134 -1.5118452310562134 1.5118452310562134 2.938154458999634 2.938154458999634 0.0 -2.938154458999634 0.0 2.938154458999634" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.104015350341797 pbc="T T T" -Cu 1.48333347 1.45482075 1.48333323 0.00618835 0.00814831 0.00435158 -Rh 0.10055076 2.83760357 3.03870511 -0.07540940 0.07013245 -0.07574922 -Rh -0.07203829 0.07203803 2.86611605 0.06922109 -0.07828074 0.07139766 -3 -Lattice="-1.7052899599075317 1.7052899599075317 -1.7040033340454102 1.7052899599075317 -1.7052899599075317 -1.7040033340454102 -4.672766208648682 -4.672766208648682 1.7040033340454102" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.707721710205078 pbc="T T T" -Sb 0.00000000 0.00000000 -3.40800595 0.00483587 0.01071272 0.00402948 -W -3.01101923 -3.01101923 0.00000089 -0.39269876 -0.40375197 0.02148262 -W -1.66174710 -1.66174710 -1.70400250 0.38786292 0.39303926 -0.02551186 -3 -Lattice="3.3517515659332275 0.0 -0.0 0.0 3.3517515659332275 -0.0 -1.6758757829666138 -1.6758757829666138 7.028389930725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.061310768127441 pbc="T T T" -Ni 1.67587578 1.67587578 2.34279656 0.00083450 0.00533068 -0.00134326 -I 0.00000000 0.00000000 0.67538095 -0.00251518 -0.00231466 0.10822685 -I 0.00000000 0.00000000 4.01021242 0.00168058 -0.00301597 -0.10688359 -3 -Lattice="1.8006020784378052 -1.8006020784378052 1.8006020784378052 2.34724497795105 2.34724497795105 -0.0 -2.34724497795105 0.0 2.34724497795105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.936214447021484 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 -0.00216116 -0.00005418 -0.00451989 -O 0.67670715 -0.67670715 3.02395225 -0.54881322 0.55340952 -0.55922985 -O 1.12389493 1.22335017 1.12389493 0.55097437 -0.55335528 0.56374979 -3 -Lattice="-1.6204107999801636 1.6204107999801636 -1.3408786058425903 1.6204107999801636 -1.6204107999801636 -1.3408786058425903 -4.775290489196777 -4.775290489196777 1.3408786058425903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.893325805664062 pbc="T T T" -Li -3.15488005 -6.39570093 0.00000000 -0.00791633 -0.00361417 0.00041236 -Ir -3.20120883 -3.20120835 0.00000000 -0.25614151 -0.26188663 -0.00406233 -Ir -1.57408226 -1.57408178 -1.34087861 0.26405782 0.26550078 0.00364995 -3 -Lattice="3.231633424758911 -0.0 -0.0 -0.0 3.231633424758911 -0.0 -1.6158167123794556 -1.6158167123794556 6.766179084777832" Properties=species:S:1:pos:R:3:forces:R:3 energy=29.997577667236328 pbc="T T T" -Ce 0.00000000 0.00000000 4.53303337 -0.00127657 -0.00631766 0.13999920 -Ce 1.61581671 1.61581671 2.23314571 -0.00188581 -0.00398822 -0.12236759 -Pr 0.00000000 0.00000000 0.00000000 0.00316238 0.01030588 -0.01763160 -3 -Lattice="2.4588935375213623 -2.4588935375213623 2.4588935375213623 1.9361118078231812 1.9361118078231812 -0.0 -1.9361118078231812 -0.0 1.9361118078231812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.496251106262207 pbc="T T T" -Zn 1.93611264 1.93611264 0.00000000 0.01025406 0.00265358 -0.00585596 -H 1.24440885 -1.24440718 3.18051982 0.11467421 -0.12368505 0.11946861 -H 1.21448624 0.72162718 1.21448541 -0.12492825 0.12103148 -0.11361261 -3 -Lattice="1.831897497177124 -1.831897497177124 1.831897497177124 4.696647644042969 4.696647644042969 0.0 -4.696647644042969 0.0 4.696647644042969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0916061401367188 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 0.00491355 -0.00488781 -0.01385092 -Kr 0.18029770 -0.18029770 4.87694550 -0.00071574 0.00119320 0.00815650 -Kr 1.65159976 3.04504800 1.65159976 -0.00419782 0.00369462 0.00569442 -3 -Lattice="1.779396653175354 -1.779396653175354 1.779396653175354 4.457633972167969 4.457633972167969 0.0 -4.457633972167969 -0.0 4.457633972167969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.09858512878417969 pbc="T T T" -Ar -1.48587751 1.48587751 2.97175622 0.00101507 0.00409086 -0.00136352 -Ar 1.48587763 2.97175622 1.48587739 -0.00120168 0.00423700 0.00081045 -Cd 0.00000011 -0.00000011 -0.00000022 0.00018665 -0.00832786 0.00055306 -3 -Lattice="3.5499796867370605 -0.0 0.0 -0.0 3.5499796867370605 0.0 -1.7749898433685303 -1.7749898433685303 6.062854766845703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.492650032043457 pbc="T T T" -Sn 0.00000000 0.00000000 0.00000000 -0.00440975 0.00017945 0.00538148 -Cl 0.00000000 0.00000000 4.46172476 0.00202215 0.00046213 0.03853246 -Cl 1.77498984 1.77498984 1.60112989 0.00238761 -0.00064157 -0.04391387 -3 -Lattice="3.544924020767212 -0.0 0.0 0.0 3.544924020767212 0.0 -1.772462010383606 -1.772462010383606 9.5029296875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.346993446350098 pbc="T T T" -Sn 0.00000000 0.00000000 5.71283197 -0.00654400 0.00143660 -0.07241095 -Sn 1.77246201 1.77246201 3.79009795 0.00654399 -0.00143660 0.07241095 -Xe 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-1.5163036584854126 1.5163036584854126 -2.144376516342163 1.5163031816482544 -1.5163031816482544 -2.1443772315979004 -2.1443769931793213 -2.1443769931793213 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.710783004760742 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 0.00783104 0.00960289 0.00059205 -Rh -1.07218874 -1.07218826 -2.14437675 -0.00783108 -0.00960287 -0.00059202 -3 -Lattice="-1.541791319847107 1.541791319847107 -2.1804919242858887 1.5417908430099487 -1.5417908430099487 -2.180492639541626 -2.9804394245147705 -2.9804399013519287 2.180492401123047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.280710220336914 pbc="T T T" -Hf -1.98695898 -1.98695898 0.00000000 0.00637313 0.00747368 -0.00563099 -Co -0.97011364 -0.97011316 -2.18049240 0.36737552 0.37415472 0.00425964 -Co -0.02336485 -0.02336485 0.00000000 -0.37374857 -0.38162839 0.00137129 -3 -Lattice="2.4522387981414795 -0.0 0.0 -0.0 2.4522387981414795 0.0 -1.2261193990707397 -1.2261193990707397 5.001511573791504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.404237747192383 pbc="T T T" -V 0.00000000 0.00000000 0.00000000 -0.05511855 -0.01022915 0.00630159 -O 0.00000000 0.00000000 3.91500711 0.02836061 0.00307447 -0.06836307 -O 1.22611940 1.22611940 1.08650458 0.02675778 0.00715488 0.06206131 -3 -Lattice="-1.0523167848587036 1.0523167848587036 -1.4892747402191162 1.0523167848587036 -1.0523167848587036 -1.4892747402191162 -7.2107672691345215 -7.2107672691345215 1.4892747402191162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.686189651489258 pbc="T T T" -F -2.44751000 -2.44751000 -1.48927498 -0.08827544 -0.09016284 -0.00031869 -F -7.16684675 -7.16684675 -1.48927498 0.09455037 0.09255528 -0.00011072 -Ne -4.80717850 -4.80717850 -0.00000021 -0.00627495 -0.00239249 0.00042945 -2 -Lattice="3.502943515777588 0.0 -0.0 0.0 3.502943515777588 -0.0 0.0 -0.0 3.502943515777588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.424879550933838 pbc="T T T" -Se 1.75147176 1.75147176 1.75147176 0.01028316 -0.00265668 0.00096094 -Br 0.00000000 0.00000000 0.00000000 -0.01028318 0.00265666 -0.00096094 -2 -Lattice="-1.6472975015640259 1.6472975015640259 -2.32962965965271 1.6472969055175781 -1.6472969055175781 -2.3296303749084473 -2.3296306133270264 -2.3296306133270264 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.416555404663086 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 0.00204182 0.01060142 0.00505977 -Pb -1.16481555 -1.16481507 -2.32963014 -0.00204185 -0.01060143 -0.00505966 -3 -Lattice="-1.2893285751342773 1.2893285751342773 -1.8234102725982666 1.2893280982971191 -1.2893280982971191 -1.8234108686447144 -7.7400383949279785 -7.740038871765137 1.8234105110168457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.511717319488525 pbc="T T T" -As -5.16002607 -5.16002607 0.00000000 0.01499058 0.02650312 0.00633297 -Ne -2.31597376 -2.31597328 -1.82341051 0.29048634 0.28660220 -0.00292189 -Ne -0.26403975 -0.26403975 0.00000000 -0.30547684 -0.31310540 -0.00341108 -3 -Lattice="-1.6919066905975342 1.6919066905975342 -2.3899364471435547 1.6919060945510864 -1.6919060945510864 -2.389937162399292 -5.13467264175415 -5.134673595428467 2.389936923980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.33371639251709 pbc="T T T" -Mg -3.44276810 -6.82658100 -0.00000037 -0.00353814 -0.00426297 0.00424855 -Bi -3.65093756 -3.65093756 0.00000000 0.12071706 0.12032883 -0.00007546 -Bi -1.48373866 -1.48373818 -2.38993692 -0.11717892 -0.11606586 -0.00417309 -3 -Lattice="-1.6918838024139404 1.6918838024139404 -2.3926753997802734 1.6918833255767822 -1.6918833255767822 -2.3926761150360107 -5.0172343254089355 -5.017234802246094 2.3926758766174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5082950592041 pbc="T T T" -Nb 1.69188333 -1.69188333 -2.39267540 0.01666074 0.00753666 0.02378131 -Te -3.88299084 -3.88299084 0.00000068 0.04558152 0.05072585 -0.01093630 -Te -1.13424385 -1.13424337 -2.39267516 -0.06224225 -0.05826250 -0.01284498 -3 -Lattice="2.994807243347168 -0.0 0.0 -0.0 2.994807243347168 0.0 -1.497403621673584 -1.497403621673584 4.545950412750244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.26468276977539 pbc="T T T" -V 1.49740362 1.49740362 1.51531649 -0.00144688 -0.01621220 0.00213383 -Tc 0.00000000 0.00000000 0.06118242 0.00248056 0.00637490 -0.38136509 -Tc 0.00000000 0.00000000 2.96945047 -0.00103366 0.00983734 0.37923104 -3 -Lattice="4.664098739624023 -0.0 -0.0 -0.0 4.664098739624023 -0.0 -2.3320493698120117 -2.3320493698120117 5.072357177734375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.347098350524902 pbc="T T T" -K 0.00000000 0.00000000 3.53053212 -0.00090005 -0.00250732 -0.21268629 -K 2.33204937 2.33204937 1.54182518 -0.00183971 -0.00147031 0.21423030 -Te 0.00000000 0.00000000 0.00000000 0.00273975 0.00397764 -0.00154402 -3 -Lattice="3.832948923110962 0.0 0.0 -0.0 3.832948923110962 0.0 -1.916474461555481 -1.916474461555481 6.864635944366455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.857112884521484 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 -0.00013397 -0.00300350 0.01191947 -I 0.00000000 0.00000000 5.04812002 -0.00143567 0.00142604 -0.12242866 -I 1.91647446 1.91647446 1.81651592 0.00156964 0.00157747 0.11050920 -3 -Lattice="3.2456064224243164 -0.0 -0.0 -0.0 3.2456064224243164 -0.0 -1.6228032112121582 -1.6228032112121582 5.833318710327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.999387741088867 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 0.00758208 0.00149181 0.01612894 -V 0.00000000 0.00000000 3.34327698 -0.00875122 0.00676442 -0.55640894 -V 1.62280321 1.62280321 2.49004149 0.00116910 -0.00825620 0.54028004 -3 -Lattice="2.698544979095459 -2.698544979095459 2.698544979095459 2.872373104095459 2.872373104095459 0.0 -2.872373104095459 -0.0 2.872373104095459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.66934585571289 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00287651 0.01271751 0.00328168 -Tc 0.29670736 -0.29670736 3.16908050 0.41463870 -0.41103059 0.39731017 -Tc 2.40183759 0.47053567 2.40183759 -0.41751522 0.39831308 -0.40059185 -3 -Lattice="3.9756240844726562 -0.0 -0.0 -0.0 3.9756240844726562 -0.0 -1.9878120422363281 -1.9878120422363281 4.913969039916992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.291234970092773 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 0.00202868 -0.00512633 0.02143761 -Sb 0.00000000 0.00000000 3.39982867 0.00056156 -0.00134045 -0.24360952 -Sb 1.98781204 1.98781204 1.51414049 -0.00259025 0.00646680 0.22217184 -3 -Lattice="1.824049472808838 -1.824049472808838 1.824049472808838 3.2168986797332764 3.2168986797332764 -0.0 -3.2168986797332764 -0.0 3.2168986797332764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.344010353088379 pbc="T T T" -Sc 0.22184891 -0.22184891 3.43874884 0.16337927 -0.16348107 0.17111263 -Sc 1.60219967 1.61469901 1.60220098 -0.16310614 0.17951222 -0.15982524 -Pd -0.00000043 0.00000043 0.00000086 -0.00027309 -0.01603113 -0.01128742 -3 -Lattice="3.4234249591827393 -0.0 0.0 0.0 3.4234249591827393 -0.0 -1.7117124795913696 -1.7117124795913696 5.037437915802002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.661357879638672 pbc="T T T" -Nd 0.00000000 0.00000000 -0.31341210 0.00424801 0.00718443 1.15326238 -Nd 0.00000000 0.00000000 3.67170477 -0.00487361 -0.00062257 -1.17102313 -Al 1.71171248 1.71171248 1.67914641 0.00062563 -0.00656187 0.01776090 -3 -Lattice="3.7550618648529053 0.0 0.0 0.0 3.7550618648529053 -0.0 -1.8775309324264526 -1.8775309324264526 4.336762428283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.539572715759277 pbc="T T T" -Ho 0.00000000 0.00000000 0.14304203 -0.00503162 -0.00397173 -0.21072030 -Ho 0.00000000 0.00000000 2.74813342 -0.00408299 -0.00378595 0.21004891 -Si 1.87753093 1.87753093 1.44558775 0.00911462 0.00775768 0.00067137 -3 -Lattice="3.0262091159820557 -0.0 -0.0 0.0 3.0262091159820557 0.0 -1.5131045579910278 -1.5131045579910278 5.362575054168701" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.472454071044922 pbc="T T T" -Ce 0.00000000 0.00000000 0.00000000 -0.00642048 -0.00766408 -0.02480159 -Cu 0.00000000 0.00000000 3.27544045 0.00258707 0.00408557 -0.14451595 -Cu 1.51310456 1.51310456 2.08713484 0.00383333 0.00357851 0.16931757 -3 -Lattice="2.998012065887451 0.0 -0.0 -0.0 2.998012065887451 -0.0 -1.4990060329437256 -1.4990060329437256 4.317602634429932" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.007837295532227 pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 0.00264433 -0.02062914 0.00017549 -Al 0.00000000 0.00000000 3.00534272 -0.00040940 0.01299266 0.06857830 -Al 1.49900603 1.49900603 1.31225967 -0.00223496 0.00763648 -0.06875381 -3 -Lattice="3.288438558578491 -0.0 0.0 -0.0 3.288438558578491 0.0 -1.6442192792892456 -1.6442192792892456 9.656332969665527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.284745216369629 pbc="T T T" -Hf 1.64421928 1.64421928 8.95796680 -0.00401384 0.00310725 -0.87354636 -Hf 0.00000000 0.00000000 7.13592100 0.00401385 -0.00310725 0.87354636 -Xe 1.64421928 1.64421928 3.21877718 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.6341562271118164 0.0 0.0 0.0 3.6341562271118164 0.0 -1.8170781135559082 -1.8170781135559082 7.187903881072998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.3961782455444336 pbc="T T T" -Cl 1.81707811 1.81707811 5.99258709 -0.00357109 0.00422227 -0.00190720 -Cl 0.00000000 0.00000000 5.98725128 -0.00609840 0.00424557 0.01675490 -Ne 1.81707811 1.81707811 2.39596725 0.00966949 -0.00846784 -0.01484770 -2 -Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.498525619506836 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 -0.00152618 -0.00155668 -0.00135977 -Au -1.41158009 -1.41158056 -1.98067141 0.00152618 0.00155668 0.00135978 -3 -Lattice="-1.5648798942565918 1.5648798942565918 -1.320430874824524 1.5648798942565918 -1.5648798942565918 -1.320430874824524 -9.73727035522461 -9.73727035522461 1.320430874824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.600839614868164 pbc="T T T" -He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ru -5.63100338 -5.63100338 0.00000000 -0.19033962 -0.18689984 -0.00359033 -Ru -4.10626745 -4.10626745 -1.32043087 0.19033968 0.18689990 0.00359033 -3 -Lattice="1.9846553802490234 -1.9846553802490234 1.9846553802490234 3.7738304138183594 3.7738304138183594 0.0 -3.7738304138183594 0.0 3.7738304138183594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.485517501831055 pbc="T T T" -Gd 1.91949606 1.85433578 1.91949606 0.01392574 0.00154869 0.00595470 -Pb 1.82629752 -1.82629609 1.82629752 0.02618467 -0.03730732 0.03089785 -Pb 0.22351953 -0.22351815 3.99734998 -0.04011041 0.03575864 -0.03685255 -3 -Lattice="1.7186259031295776 -1.7186259031295776 1.7186259031295776 3.496443748474121 3.496443748474121 0.0 -3.496443748474121 0.0 3.496443748474121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.305524826049805 pbc="T T T" -Hf 0.09785058 -0.09785058 0.09785058 -0.00241587 -0.01111990 -0.00383171 -Hf -0.11758081 0.11758081 3.37886310 -0.00481746 0.00092894 0.00084092 -Cd 1.73835683 1.75808704 1.73835683 0.00723333 0.01019104 0.00299081 -3 -Lattice="2.3836023807525635 -0.0 -0.0 0.0 2.3836023807525635 0.0 -1.1918011903762817 -1.1918011903762817 12.338167190551758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.091876983642578 pbc="T T T" -Ne 0.00000000 0.00000000 7.69374990 -0.00015377 -0.00015452 -0.06020092 -Ne 1.19180107 1.19180107 4.64441681 0.00015377 0.00015452 0.06020092 -P 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.832535743713379 1.832535743713379 -1.6349656581878662 1.832535743713379 -1.832535743713379 -1.6349656581878662 -5.548013687133789 -5.548013687133789 1.6349656581878662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.760159492492676 pbc="T T T" -Cs -3.69867659 -3.69867659 0.00000000 0.00407352 0.00909331 -0.00058893 -V -1.46460617 -1.46460617 -1.63496566 -0.11697619 -0.12084397 0.00801110 -V -0.38473320 -0.38473320 0.00000000 0.11290269 0.11175064 -0.00742209 -2 -Lattice="-1.3891373872756958 1.3891373872756958 -1.963841199874878 1.389137864112854 -1.389137864112854 -1.9638406038284302 -2.767516613006592 -2.767516613006592 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.373800277709961 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00173522 -0.00194418 -0.00000506 -Ga -1.38375807 -1.38375843 -1.96384084 -0.00173522 0.00194417 0.00000503 -2 -Lattice="3.512155532836914 0.0 -0.0 0.0 3.512155532836914 -0.0 0.0 -0.0 3.512155532836914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.027116775512695 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 0.02130923 -0.00678014 -0.00337775 -Ti 1.75607777 1.75607777 1.75607777 -0.02130926 0.00678015 0.00337778 -3 -Lattice="1.4707332849502563 -1.4707332849502563 1.4707332849502563 3.178264856338501 3.178264856338501 -0.0 -3.178264856338501 0.0 3.178264856338501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.124044418334961 pbc="T T T" -Zn 0.00000000 3.17826557 3.17826557 0.00972121 0.00081931 -0.00136396 -Si -0.32405499 0.32405579 2.85421062 -0.00691869 0.00058320 0.00128255 -Si 1.79478824 1.38347733 1.79478908 -0.00280250 -0.00140249 0.00008141 -3 -Lattice="2.8695056438446045 0.0 0.0 0.0 2.8695056438446045 -0.0 -1.4347528219223022 -1.4347528219223022 5.139025688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.014594078063965 pbc="T T T" -Ge 0.00000000 0.00000000 0.44840553 -0.00423057 0.00775569 -0.20388395 -Ge 0.00000000 0.00000000 2.97761106 -0.00012958 0.01525348 0.21161973 -C 1.43475282 1.43475282 1.71300828 0.00436002 -0.02300912 -0.00773604 -3 -Lattice="1.8781200647354126 -1.8781200647354126 1.8781200647354126 3.9781250953674316 3.9781250953674316 0.0 -3.9781250953674316 0.0 3.9781250953674316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.160430908203125 pbc="T T T" -Sn 1.95208180 2.02604270 1.95208180 0.00141133 0.00023234 0.00056960 -Bi 1.56509924 -1.56509984 1.56509924 -0.00151226 0.00154094 -0.00023588 -Bi 0.23905946 -0.23906010 4.21718454 0.00010093 -0.00177330 -0.00033372 -3 -Lattice="3.5547101497650146 -0.0 -0.0 -0.0 3.5547101497650146 0.0 -1.7773550748825073 -1.7773550748825073 4.539237976074219" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.174127578735352 pbc="T T T" -Li 1.77735507 1.77735507 1.51307952 0.00173605 -0.00346305 0.00845027 -As 1.77735507 1.77735507 4.20385027 -0.00158035 -0.00004728 0.09213465 -As 0.00000000 0.00000000 3.36154628 -0.00015568 0.00351034 -0.10058492 -3 -Lattice="-1.6216062307357788 1.6216062307357788 -1.6003013849258423 1.6216062307357788 -1.6216062307357788 -1.6003013849258423 -4.568068981170654 -4.568068981170654 1.6003013849258423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.861534118652344 pbc="T T T" -V -1.39272594 -1.39272594 -1.60030055 -0.18890956 -0.19089523 0.00491076 -V -0.12996447 -0.12996447 0.00000084 0.17842630 0.18332428 -0.00448408 -In -3.04537964 -3.04537964 0.00000084 0.01048324 0.00757098 -0.00042659 -3 -Lattice="3.4747087955474854 -0.0 0.0 0.0 3.4747087955474854 0.0 -1.7373543977737427 -1.7373543977737427 6.178772926330566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.52016830444336 pbc="T T T" -Ho 0.00000000 0.00000000 0.00000000 -0.01786585 -0.00066714 0.01401213 -In 0.00000000 0.00000000 4.05932665 0.00663091 0.00059621 -0.18947615 -In 1.73735440 1.73735440 2.11944652 0.01123494 0.00007093 0.17546399 -3 -Lattice="-1.7977718114852905 1.7977718114852905 -1.6884350776672363 1.7977718114852905 -1.7977718114852905 -1.6884350776672363 -4.997257709503174 -4.997257709503174 1.6884350776672363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.837087631225586 pbc="T T T" -Lu -3.33150578 -3.33150578 0.00000000 0.02016711 0.00411694 -0.00382999 -Nb -1.53068924 -1.53068924 -1.68843508 -0.63039529 -0.62139487 0.00640990 -Nb -0.13506442 -0.13506442 0.00000000 0.61022818 0.61727798 -0.00257990 -3 -Lattice="1.9307361841201782 -1.9307361841201782 1.9307361841201782 3.913054943084717 3.913054943084717 -0.0 -3.913054943084717 -0.0 3.913054943084717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.196754455566406 pbc="T T T" -Tl 1.94793010 1.96512306 1.94793010 -0.00204771 -0.00127845 0.00030858 -Pb 5.78804302 2.03806520 1.87498808 -0.04067577 0.04179056 -0.04316558 -Pb 0.03855361 -0.03855526 3.95160842 0.04272347 -0.04051211 0.04285701 -3 -Lattice="0.8944175839424133 -0.8944175839424133 0.8944175839424133 5.1408467292785645 5.1408467292785645 -0.0 -5.1408467292785645 -0.0 5.1408467292785645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.793091773986816 pbc="T T T" -He 2.01175475 3.12909126 2.01175475 -0.00215976 0.00212706 0.00875686 -O 0.74534792 -0.74534857 0.74534792 0.00055038 -0.00154909 -0.00232343 -O -0.96826756 0.96826696 4.17257881 0.00160933 -0.00057802 -0.00643352 -3 -Lattice="-1.771997332572937 1.771997332572937 -2.5064380168914795 1.7719967365264893 -1.7719967365264893 -2.506438732147217 -4.615710258483887 -4.615710735321045 2.5064382553100586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.019689559936523 pbc="T T T" -Ca -1.90036452 -1.90036392 -2.50643754 0.08640489 0.07953874 -0.00106664 -Ca -4.25391626 -4.25391579 -2.50643754 -0.08154330 -0.08847570 -0.00059691 -Pd -3.07714009 -3.07714009 0.00000071 -0.00486162 0.00893697 0.00166354 -2 -Lattice="-1.5981327295303345 1.5981327295303345 -2.2620983123779297 1.5981327295303345 -1.5981327295303345 -2.2620983123779297 -2.2623536586761475 -2.2623536586761475 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.259025573730469 pbc="T T T" -Hf -1.13117683 -1.13117683 -2.26209831 -0.00145602 -0.00088404 0.00427119 -P -1.59813273 1.59813273 -2.26209831 0.00145604 0.00088407 -0.00427127 -3 -Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261228561401367 pbc="T T T" -Bi 0.00000000 0.00000000 0.25866982 -0.00193991 -0.00278906 0.14289632 -Bi 0.00000000 0.00000000 3.86566520 -0.00193968 0.00026749 -0.14259431 -Au 1.75404441 1.75404441 2.06216741 0.00387958 0.00252157 -0.00030204 -3 -Lattice="3.6994423866271973 -3.6994423866271973 3.6994423866271973 2.700652837753296 2.700652837753296 0.0 -2.700652837753296 0.0 2.700652837753296" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.326770782470703 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 0.00236498 -0.00061559 -0.00055488 -Cl 1.97299540 -1.97299540 4.67364788 -0.00152141 0.00220430 -0.00248682 -Cl 1.72644711 0.97420573 1.72644711 -0.00084367 -0.00158873 0.00304177 -3 -Lattice="2.6872103214263916 -2.6872103214263916 2.6872103214263916 2.523963212966919 2.523963212966919 -0.0 -2.523963212966919 0.0 2.523963212966919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.194740295410156 pbc="T T T" -Ga 2.68721151 -2.68721151 2.68721151 0.00288216 -0.00292841 0.00114027 -S 1.08497572 -1.08497572 3.60893893 -0.11224365 0.11194515 -0.11547023 -S 1.60223734 0.92172587 1.60223734 0.10936141 -0.10901678 0.11432958 -3 -Lattice="1.4832998514175415 -1.4832998514175415 1.4832998514175415 3.5452218055725098 3.5452218055725098 -0.0 -3.5452218055725098 -0.0 3.5452218055725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.05108642578125 pbc="T T T" -Na 1.67617440 1.86904824 1.67617440 0.00714337 0.00130904 0.00556833 -Ta 0.09747847 -0.09747770 0.09747847 -0.11858447 0.11397313 -0.10756154 -Ta -0.29035148 0.29035223 3.25487041 0.11144111 -0.11528219 0.10199320 -2 -Lattice="-1.66298508644104 1.66298508644104 -2.351849317550659 1.6629844903945923 -1.6629844903945923 -2.3518500328063965 -2.351883888244629 -2.351883888244629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.74138355255127 pbc="T T T" -Ni 0.00000000 0.00000000 0.00000000 0.00171392 0.00170611 0.00003794 -Bi -1.17594218 -1.17594171 -2.35184956 -0.00171389 -0.00170608 -0.00003794 -3 -Lattice="-1.9777395725250244 1.9777395725250244 -2.7956724166870117 1.9777389764785767 -1.9777389764785767 -2.795673370361328 -4.191810131072998 -4.191810607910156 2.79567289352417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.595157623291016 pbc="T T T" -Sr -2.79454064 -2.79454064 0.00000000 -0.00160231 0.00000605 0.00319904 -Li -1.13589263 -1.13589203 -2.79567289 0.00092538 -0.00083316 -0.00125126 -Li -0.26137862 -0.26137862 0.00000000 0.00067693 0.00082711 -0.00194779 -3 -Lattice="1.5258982181549072 -1.5258982181549072 1.5258982181549072 3.032743215560913 3.032743215560913 0.0 -3.032743215560913 0.0 3.032743215560913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.612092971801758 pbc="T T T" -Pd 1.52589893 1.50684321 4.55864096 -0.00844901 0.00250738 0.02243318 -Ru -0.24796452 0.24796346 2.78477740 0.00660546 0.00734589 -0.00871039 -Ru 1.77386427 1.25887787 1.77386296 0.00184355 -0.00985327 -0.01372279 -3 -Lattice="3.524728536605835 -3.524728536605835 3.524728536605835 3.111316204071045 3.111316204071045 -0.0 -3.111316204071045 -0.0 3.111316204071045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.35693073272705 pbc="T T T" -As 2.21201587 0.89930159 2.21201587 0.00141657 -0.00751986 0.01524279 -I 0.29759526 -0.29759386 0.29759526 -0.05169895 0.05634868 -0.05486199 -I 1.01512051 -1.01511908 4.12643671 0.05028239 -0.04882893 0.03961915 -3 -Lattice="1.9888055324554443 -1.9888055324554443 1.9888055324554443 3.100116729736328 3.100116729736328 -0.0 -3.100116729736328 -0.0 3.100116729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.494869232177734 pbc="T T T" -Lu 1.69630790 1.40380919 1.69630790 0.00619006 0.01249655 0.00008518 -Pt 1.65733850 -1.65733814 1.65733850 -0.00804843 -0.01153315 -0.00123629 -Pt 0.62396616 -0.62396580 3.72408295 0.00185837 -0.00096329 0.00115117 -3 -Lattice="4.091007232666016 -4.091007232666016 4.091007232666016 2.8698737621307373 2.8698737621307373 0.0 -2.8698737621307373 -0.0 2.8698737621307373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.200593948364258 pbc="T T T" -Tb 0.00000000 0.00000000 0.00000000 -0.01736707 -0.01610018 0.02917856 -Se 2.30594158 -2.30594158 5.17581511 0.08910832 -0.07156408 0.06538883 -Se 1.78506541 1.08480835 1.78506541 -0.07174122 0.08766431 -0.09456733 -3 -Lattice="1.8568005561828613 -1.8568005561828613 1.8568005561828613 3.7291626930236816 3.7291626930236816 -0.0 -3.7291626930236816 -0.0 3.7291626930236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.316295623779297 pbc="T T T" -Lu 0.08217839 -0.08217839 0.08217839 0.05190186 -0.05093481 0.04293494 -Lu -0.08736494 0.08736494 3.64179778 -0.03872852 0.04402251 -0.05677090 -Mg 1.86198807 1.86717463 1.86198807 -0.01317332 0.00691232 0.01383597 -3 -Lattice="-1.6336628198623657 1.6336628198623657 -2.3144278526306152 1.6336623430252075 -1.6336623430252075 -2.3144285678863525 -3.000896453857422 -3.00089693069458 2.3144280910491943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.673052787780762 pbc="T T T" -Al -1.05979466 -1.05979419 -2.31442761 0.26482952 0.26346397 -0.00625790 -Al -2.94140100 -2.94140053 -2.31442761 -0.27115968 -0.27695727 -0.00460245 -P -2.00059772 -2.00059772 0.00000065 0.00633015 0.01349328 0.01086041 -3 -Lattice="2.4689223766326904 -2.4689223766326904 2.4689223766326904 2.3800463676452637 2.3800463676452637 -4.5000000170603016e-08 -2.3800466060638428 8.600000001024455e-08 2.3800466060638428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.145681381225586 pbc="T T T" -Al -2.12669802 -0.25334716 2.63339233 0.22778311 -0.23629364 0.24076851 -Al 0.59925413 -0.59925294 2.97929835 -0.22922410 0.23026842 -0.22659555 -B 1.61632442 0.76372337 1.61632168 0.00144105 0.00602528 -0.01417306 -2 -Lattice="5.383665084838867 0.0 0.0 0.0 5.383665084838867 0.0 0.0 0.0 5.383665084838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8188667297363281 pbc="T T T" -K 2.69183254 2.69183254 2.69183254 -0.00000000 -0.00000000 -0.00000000 -Rb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.813907265663147 -1.813907265663147 1.813907265663147 3.5155320167541504 3.5155320167541504 0.0 -3.5155320167541504 0.0 3.5155320167541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.720525741577148 pbc="T T T" -Pm 1.77648020 1.73905230 1.77648020 -0.00615302 -0.01398329 0.00276921 -Hg 1.51159048 -1.51159012 1.51159048 0.00519486 0.00855240 -0.00190925 -Hg 0.33974493 -0.33974460 3.85527706 0.00095816 0.00543090 -0.00085997 -2 -Lattice="3.509397268295288 0.0 -0.0 -0.0 3.509397268295288 0.0 0.0 0.0 3.509397268295288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.486671209335327 pbc="T T T" -Br 0.00000000 0.00000000 0.00000000 -0.00250792 -0.00296256 0.00071901 -Cl 1.75469863 1.75469863 1.75469863 0.00250793 0.00296255 -0.00071901 -3 -Lattice="2.001478433609009 -2.001478433609009 2.001478433609009 1.8236584663391113 1.8236584663391113 -0.0 -1.8236584663391113 -0.0 1.8236584663391113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.676311492919922 pbc="T T T" -Li 1.27504563 0.54861212 1.27504563 -0.00625813 0.00215170 -0.00360921 -C 1.66789854 -1.66789925 1.66789854 0.00613516 -0.00039081 -0.00032667 -C 1.06001258 -1.06001329 2.88367105 0.00012298 -0.00176080 0.00393596 -3 -Lattice="2.5233328342437744 0.0 -0.0 -0.0 2.5233328342437744 -0.0 -1.2616664171218872 -1.2616664171218872 3.637596607208252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.914710998535156 pbc="T T T" -B 0.00000000 0.00000000 1.54309750 -0.00084407 0.01168664 -0.50720447 -B 1.26166642 1.26166642 2.09449911 -0.00017420 -0.00770933 0.49534887 -F 0.00000000 0.00000000 0.00000000 0.00101828 -0.00397740 0.01185554 -3 -Lattice="1.5963488817214966 -1.5963488817214966 1.5963488817214966 3.4465866088867188 3.4465866088867188 -0.0 -3.4465866088867188 0.0 3.4465866088867188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.198060989379883 pbc="T T T" -Sr 1.68097889 1.76560807 1.68097889 0.00910213 0.01262163 0.00542935 -Mo -1.91162586 -1.53496051 4.98154736 0.02391353 -0.03392187 0.01910169 -Mo -0.02324081 0.02324109 3.42334580 -0.03301567 0.02130021 -0.02453105 -2 -Lattice="3.4020192623138428 0.0 0.0 0.0 3.4020192623138428 0.0 0.0 0.0 3.4020192623138428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.195505142211914 pbc="T T T" -Er 1.70100963 1.70100963 1.70100963 -0.00316647 -0.00259551 0.00010344 -Pt 0.00000000 0.00000000 0.00000000 0.00316644 0.00259550 -0.00010344 -3 -Lattice="-1.460927128791809 1.460927128791809 -2.065171241760254 1.4609267711639404 -1.4609267711639404 -2.065171957015991 -5.135054111480713 -5.135054588317871 2.065171480178833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.026884078979492 pbc="T T T" -Si -1.43226576 -1.43226528 -2.06517100 -0.01015767 -0.00617238 0.00092900 -Si -0.27941820 -0.27941820 0.00000058 0.00529978 0.00343813 0.00060881 -Te -3.42336893 -3.42336893 0.00000058 0.00485787 0.00273427 -0.00153786 -3 -Lattice="-1.4508538246154785 1.4508538246154785 -1.1840050220489502 1.4508538246154785 -1.4508538246154785 -1.1840050220489502 -8.31051254272461 -8.31051254272461 1.1840050220489502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.650357723236084 pbc="T T T" -Fe -5.54034281 -5.54034281 0.00000000 -0.00512755 -0.00503772 -0.00253139 -Ne -2.49544740 -2.49544740 -1.18400502 0.03924863 0.03919765 0.00123771 -Ne -0.27472520 -0.27472520 0.00000000 -0.03412109 -0.03415995 0.00129373 -3 -Lattice="1.710610032081604 -1.710610032081604 1.710610032081604 3.378950834274292 3.378950834274292 -0.0 -3.378950834274292 -0.0 3.378950834274292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.492767333984375 pbc="T T T" -Li 1.69652021 1.68242943 1.69652021 -0.00159269 -0.00748625 -0.00320497 -Hf 0.11903237 -0.11903356 0.11903237 0.01685571 -0.01543202 0.02303510 -Hf -0.10494282 0.10494163 3.27400804 -0.01526303 0.02291828 -0.01983014 -2 -Lattice="3.2805988788604736 0.0 0.0 0.0 3.2805988788604736 0.0 0.0 0.0 3.2805988788604736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.680837631225586 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 -0.00902608 -0.00827089 0.01846387 -Si 1.64029944 1.64029944 1.64029944 0.00902598 0.00827092 -0.01846384 -3 -Lattice="3.6123695373535156 0.0 -0.0 0.0 3.6123695373535156 -0.0 -1.8061847686767578 -1.8061847686767578 4.270427703857422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.886398315429688 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 -0.00095440 0.00465234 -0.00417414 -Pt 0.00000000 0.00000000 2.80596328 -0.00359040 -0.00517601 0.10232064 -Pt 1.80618477 1.80618477 1.46446419 0.00454484 0.00052368 -0.09814653 -3 -Lattice="2.761338710784912 -0.0 -0.0 -0.0 2.761338710784912 -0.0 -1.380669355392456 -1.380669355392456 3.2590973377227783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.309803009033203 pbc="T T T" -Re 0.00000000 0.00000000 0.00000000 -0.01069727 0.00976816 -0.00863660 -N 0.00000000 0.00000000 2.22282100 0.02660002 0.00486601 -0.76333243 -N 1.38066936 1.38066936 1.03627646 -0.01590215 -0.01463420 0.77196896 -3 -Lattice="-1.3835934400558472 1.3835934400558472 -1.9567283391952515 1.3835930824279785 -1.3835930824279785 -1.9567289352416992 -5.114073276519775 -5.114073276519775 1.9567286968231201" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.759963989257812 pbc="T T T" -Gd -3.58710718 -3.58710718 0.00000000 -0.16026188 -0.15407334 0.00010980 -Gd -1.52696633 -1.52696586 -1.95672870 0.16538812 0.15909864 -0.00210211 -Si 0.00000000 0.00000000 0.00000000 -0.00512628 -0.00502530 0.00199229 -3 -Lattice="3.9922072887420654 0.0 0.0 -0.0 3.9922072887420654 0.0 -1.9961036443710327 -1.9961036443710327 5.854898452758789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.067351341247559 pbc="T T T" -Tl 0.00000000 0.00000000 0.16345280 -0.00039942 0.00023249 0.00241107 -Tl 0.00000000 0.00000000 3.73981357 0.00115242 0.00141521 -0.00766307 -Te 1.99610364 1.99610364 1.95163321 -0.00075296 -0.00164770 0.00525201 -3 -Lattice="3.0798346996307373 0.0 0.0 -0.0 3.0798346996307373 0.0 -1.5399173498153687 -1.5399173498153687 3.3695383071899414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.382471084594727 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 0.00716753 0.00294897 -0.02136038 -O 0.00000000 0.00000000 2.38066912 -0.01263476 -0.00212006 -0.28111702 -O 1.53991735 1.53991735 0.98886937 0.00546714 -0.00082894 0.30247745 -3 -Lattice="1.8019949197769165 -1.8019949197769165 1.8019949197769165 3.1842873096466064 3.1842873096466064 0.0 -3.1842873096466064 0.0 3.1842873096466064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.85909652709961 pbc="T T T" -Hf 3.26971221 3.09886050 0.08542586 0.09948203 -0.10073139 0.09529494 -Hf 0.05447470 -0.05447657 3.23876286 -0.09607852 0.08573821 -0.09685372 -Tc 1.66209340 1.52219200 1.66209435 -0.00340347 0.01499318 0.00155881 -3 -Lattice="-1.8007580041885376 1.8007580041885376 -2.5463955402374268 1.8007574081420898 -1.8007574081420898 -2.546396255493164 -3.1833889484405518 -3.18338942527771 2.546395778656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.133218765258789 pbc="T T T" -Lu -2.12226057 -2.12226057 0.00000000 -0.00565581 0.00539114 -0.00675478 -Ag -1.04356563 -1.04356515 -2.54639578 0.04010399 0.03431640 0.00506582 -Ag -0.01756626 -0.01756626 0.00000000 -0.03444818 -0.03970752 0.00168895 -2 -Lattice="-1.7075783014297485 1.7075783014297485 -2.4150736331939697 1.7075777053833008 -1.7075777053833008 -2.415074348449707 -2.415231466293335 -2.415231466293335 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.90623664855957 pbc="T T T" -La -1.20761561 -1.20761514 -2.41507339 0.01568033 0.00491472 0.01059270 -Fe 0.00000034 0.00000034 0.00000068 -0.01568031 -0.00491476 -0.01059276 -3 -Lattice="-2.184462070465088 2.184462070465088 -1.9227327108383179 2.184462070465088 -2.184462070465088 -1.9227327108383179 -5.695706367492676 -5.695706367492676 1.9227327108383179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.810066223144531 pbc="T T T" -Pb -3.82855916 -3.82855916 0.00000000 0.13024889 0.12862943 0.00014177 -Pb -1.86714745 -1.86714745 -1.92273271 -0.13285588 -0.13267323 -0.00029408 -I 0.00000000 0.00000000 0.00000000 0.00260696 0.00404380 0.00015232 -3 -Lattice="-1.3983224630355835 1.3983224630355835 -1.9778587818145752 1.3983224630355835 -1.3983224630355835 -1.9778587818145752 -3.090723991394043 -3.090723991394043 1.9778587818145752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.814735412597656 pbc="T T T" -Fe -1.09884024 -1.09884024 -1.97785842 -0.26474869 -0.24672064 0.00647167 -Fe 0.06859991 0.06859991 0.00000034 0.24895635 0.26188564 -0.00610077 -As -2.06048226 -2.06048226 0.00000034 0.01579234 -0.01516500 -0.00037104 -3 -Lattice="1.9051605463027954 -1.9051605463027954 1.9051605463027954 3.683896780014038 3.683896780014038 0.0 -3.683896780014038 0.0 3.683896780014038" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.769885063171387 pbc="T T T" -Yb 0.00962954 -0.00962954 0.00962954 -0.05362539 0.04256682 -0.03535042 -Yb 0.03251255 -0.03251255 3.71640921 0.03957999 -0.04483762 0.04456646 -In 1.86301947 1.82087731 1.86301947 0.01404544 0.00227081 -0.00921604 -3 -Lattice="1.7313029766082764 -1.7313029766082764 1.7313029766082764 3.1687521934509277 3.1687521934509277 0.0 -3.1687521934509277 0.0 3.1687521934509277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.369062423706055 pbc="T T T" -Dy -0.12931752 0.12931752 -0.12931752 0.02273688 -0.04687336 0.03567736 -Dy 0.22726919 -0.22726919 3.39602137 -0.03091871 0.03450131 -0.02785137 -Be 1.63335192 1.53540027 1.63335192 0.00818182 0.01237206 -0.00782597 diff --git a/examples/fine-tuning/petmad-eval.xyz b/examples/fine-tuning/petmad-eval.xyz deleted file mode 100644 index 6c04c26bfe..0000000000 --- a/examples/fine-tuning/petmad-eval.xyz +++ /dev/null @@ -1,503 +0,0 @@ -3 -Lattice="3.319520950317383 -0.0 0.0 -0.0 3.319520950317383 0.0 -1.6597604751586914 -1.6597604751586914 5.175168991088867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.36761474609375 pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 0.00254869 0.00081349 -0.02583824 -Ni 0.00000000 0.00000000 2.83045268 0.00004233 -0.00195145 0.33801544 -Ni 1.65976048 1.65976048 2.34471631 -0.00259107 0.00113796 -0.31217721 -3 -Lattice="1.6763279438018799 -1.6763279438018799 1.6763279438018799 3.0653350353240967 3.0653350353240967 0.0 -3.0653350353240967 0.0 3.0653350353240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.851686477661133 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 -0.00167041 -0.00600262 0.00518023 -V -0.00640725 0.00640725 3.05892777 0.09002664 -0.07164083 0.07603315 -V 1.68273520 1.38259983 1.68273520 -0.08835620 0.07764348 -0.08121338 -3 -Lattice="2.3467421531677246 -2.3467421531677246 2.3467421531677246 2.943209648132324 2.943209648132324 -0.0 -2.943209648132324 -0.0 2.943209648132324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.41228675842285 pbc="T T T" -Sm 1.76331818 1.17989302 1.76331818 0.00238018 0.00125511 0.00584184 -Os 1.95562232 0.98758882 4.89883184 -0.00562768 0.00094488 -0.00038040 -Os 0.97454631 -0.97454494 3.91775608 0.00324748 -0.00220000 -0.00546145 -3 -Lattice="2.615643262863159 0.0 0.0 0.0 2.615643262863159 0.0 -1.3078216314315796 -1.3078216314315796 8.185998916625977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.904197692871094 pbc="T T T" -Nd 0.00000000 0.00000000 0.00851967 0.00183624 0.00016571 -0.12442283 -Nd 0.00000000 0.00000000 5.44881248 -0.00445487 0.00013012 0.12025230 -Nb 1.30782163 1.30782163 2.72866607 0.00261867 -0.00029582 0.00417043 -3 -Lattice="-1.3624414205551147 1.3624414205551147 -1.926816701889038 1.3624409437179565 -1.3624409437179565 -1.9268172979354858 -4.678328037261963 -4.678328514099121 1.9268170595169067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.325990676879883 pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 -0.01573535 -0.01252676 -0.00496128 -Os -2.94064498 -2.94064498 0.00000000 -0.47692978 -0.46784067 0.00427315 -Os -1.73768353 -1.73768306 -1.92681706 0.49266517 0.48036736 0.00068809 -3 -Lattice="3.761378526687622 0.0 0.0 0.0 3.761378526687622 -0.0 -1.880689263343811 -1.880689263343811 4.919428825378418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.595087051391602 pbc="T T T" -Er 0.00000000 0.00000000 0.12345934 -0.00362628 -0.00170778 -0.15157741 -Er 0.00000000 0.00000000 3.15616059 -0.00134597 0.00796000 0.13676029 -Al 1.88068926 1.88068926 1.63980997 0.00497225 -0.00625223 0.01481714 -3 -Lattice="2.9061434268951416 0.0 -0.0 0.0 2.9061434268951416 0.0 -1.4530717134475708 -1.4530717134475708 5.716741561889648" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.757186889648438 pbc="T T T" -Tc 0.00000000 0.00000000 3.57362080 0.00235311 -0.00576541 0.92804492 -Tc 1.45307171 1.45307171 2.14312077 -0.00474287 0.00464450 -0.91774070 -Hg 0.00000000 0.00000000 0.00000000 0.00238967 0.00112095 -0.01030417 -3 -Lattice="3.4914979934692383 -0.0 0.0 -0.0 3.4914979934692383 0.0 -1.7457489967346191 -1.7457489967346191 11.585183143615723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.1195812225341797 pbc="T T T" -Ti 1.74574900 1.74574900 3.86172724 -0.00000000 -0.00000000 -0.00000000 -Xe 1.74574900 1.74574900 11.48392296 -0.00139644 0.00029709 0.06403714 -Xe 0.00000000 0.00000000 7.82471466 0.00139643 -0.00029710 -0.06403714 -3 -Lattice="3.211198568344116 0.0 0.0 -0.0 3.211198568344116 0.0 -1.605599284172058 -1.605599284172058 4.179919242858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.994468688964844 pbc="T T T" -Ga 0.00000000 0.00000000 2.81231427 -0.00125027 -0.00053038 -0.03754452 -Ga 1.60559928 1.60559928 1.36760509 -0.00060181 0.00464401 0.04169902 -Re 0.00000000 0.00000000 0.00000000 0.00185215 -0.00411358 -0.00415446 -3 -Lattice="1.36557137966156 -1.36557137966156 1.36557137966156 3.0807220935821533 3.0807220935821533 0.0 -3.0807220935821533 -0.0 3.0807220935821533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.579692840576172 pbc="T T T" -Li -0.34412110 0.34412110 2.73660088 -0.00000700 -0.01349324 0.00288467 -Li 1.70969307 1.37102890 1.70969307 -0.00349648 -0.01117134 0.00318454 -Ru 0.00000032 -0.00000032 0.00000032 0.00350346 0.02466454 -0.00606922 -3 -Lattice="3.1958072185516357 -0.0 0.0 -0.0 3.1958072185516357 0.0 -1.5979036092758179 -1.5979036092758179 6.452485084533691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.807910919189453 pbc="T T T" -La 0.00000000 0.00000000 0.68816441 0.01522785 -0.01391263 -1.58324087 -La 0.00000000 0.00000000 3.61349249 0.00996241 -0.03412381 1.63759792 -N 1.59790361 1.59790361 2.15082836 -0.02519029 0.04803637 -0.05435707 -2 -Lattice="-2.094250440597534 2.094250440597534 -1.6390308141708374 2.094250440597534 -2.094250440597534 -1.6390308141708374 -3.895812511444092 -3.895812511444092 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.463149070739746 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00467514 0.00325522 -0.00069749 -Xe -1.94790626 -1.94790626 -1.63903081 -0.00467514 -0.00325522 0.00069755 -2 -Lattice="3.8298025131225586 0.0 0.0 0.0 3.8298025131225586 0.0 0.0 0.0 3.8298025131225586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.852752685546875 pbc="T T T" -Gd 1.91490126 1.91490126 1.91490126 -0.00128347 -0.00026886 0.00389313 -Bi 0.00000000 0.00000000 0.00000000 0.00128344 0.00026885 -0.00389312 -2 -Lattice="3.1887214183807373 -0.0 -0.0 0.0 3.1887214183807373 0.0 0.0 0.0 3.1887214183807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.489465713500977 pbc="T T T" -Sc 1.59436071 1.59436071 1.59436071 0.00708140 0.00201560 0.00271508 -Ir 0.00000000 0.00000000 0.00000000 -0.00708148 -0.00201562 -0.00271511 -3 -Lattice="3.5827956199645996 -0.0 -0.0 -0.0 3.5827956199645996 -0.0 -1.7913978099822998 -1.7913978099822998 11.410103797912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2916769981384277 pbc="T T T" -Ca 3.58279562 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -He 0.00000000 0.00000000 6.51818323 0.00091272 -0.00037105 0.00520520 -He 1.79139781 1.79139781 4.89192104 -0.00091272 0.00037105 -0.00520520 -2 -Lattice="-2.0449814796447754 2.0449814796447754 -2.8920793533325195 2.0449821949005127 -2.0449821949005127 -2.892078399658203 -3.3924431800842285 -3.3924431800842285 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.1862001419067383 pbc="T T T" -Rb 0.00000000 0.00000000 0.00000000 -0.00303620 -0.00449856 0.00629166 -Tl -1.69622135 -1.69622195 -2.89207888 0.00303619 0.00449856 -0.00629166 -3 -Lattice="1.5118452310562134 -1.5118452310562134 1.5118452310562134 2.938154458999634 2.938154458999634 0.0 -2.938154458999634 0.0 2.938154458999634" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.104015350341797 pbc="T T T" -Cu 1.48333347 1.45482075 1.48333323 0.00618835 0.00814831 0.00435158 -Rh 0.10055076 2.83760357 3.03870511 -0.07540940 0.07013245 -0.07574922 -Rh -0.07203829 0.07203803 2.86611605 0.06922109 -0.07828074 0.07139766 -3 -Lattice="-1.7052899599075317 1.7052899599075317 -1.7040033340454102 1.7052899599075317 -1.7052899599075317 -1.7040033340454102 -4.672766208648682 -4.672766208648682 1.7040033340454102" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.707721710205078 pbc="T T T" -Sb 0.00000000 0.00000000 -3.40800595 0.00483587 0.01071272 0.00402948 -W -3.01101923 -3.01101923 0.00000089 -0.39269876 -0.40375197 0.02148262 -W -1.66174710 -1.66174710 -1.70400250 0.38786292 0.39303926 -0.02551186 -3 -Lattice="3.3517515659332275 0.0 -0.0 0.0 3.3517515659332275 -0.0 -1.6758757829666138 -1.6758757829666138 7.028389930725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.061310768127441 pbc="T T T" -Ni 1.67587578 1.67587578 2.34279656 0.00083450 0.00533068 -0.00134326 -I 0.00000000 0.00000000 0.67538095 -0.00251518 -0.00231466 0.10822685 -I 0.00000000 0.00000000 4.01021242 0.00168058 -0.00301597 -0.10688359 -3 -Lattice="1.8006020784378052 -1.8006020784378052 1.8006020784378052 2.34724497795105 2.34724497795105 -0.0 -2.34724497795105 0.0 2.34724497795105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.936214447021484 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 -0.00216116 -0.00005418 -0.00451989 -O 0.67670715 -0.67670715 3.02395225 -0.54881322 0.55340952 -0.55922985 -O 1.12389493 1.22335017 1.12389493 0.55097437 -0.55335528 0.56374979 -3 -Lattice="-1.6204107999801636 1.6204107999801636 -1.3408786058425903 1.6204107999801636 -1.6204107999801636 -1.3408786058425903 -4.775290489196777 -4.775290489196777 1.3408786058425903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.893325805664062 pbc="T T T" -Li -3.15488005 -6.39570093 0.00000000 -0.00791633 -0.00361417 0.00041236 -Ir -3.20120883 -3.20120835 0.00000000 -0.25614151 -0.26188663 -0.00406233 -Ir -1.57408226 -1.57408178 -1.34087861 0.26405782 0.26550078 0.00364995 -3 -Lattice="3.231633424758911 -0.0 -0.0 -0.0 3.231633424758911 -0.0 -1.6158167123794556 -1.6158167123794556 6.766179084777832" Properties=species:S:1:pos:R:3:forces:R:3 energy=29.997577667236328 pbc="T T T" -Ce 0.00000000 0.00000000 4.53303337 -0.00127657 -0.00631766 0.13999920 -Ce 1.61581671 1.61581671 2.23314571 -0.00188581 -0.00398822 -0.12236759 -Pr 0.00000000 0.00000000 0.00000000 0.00316238 0.01030588 -0.01763160 -3 -Lattice="2.4588935375213623 -2.4588935375213623 2.4588935375213623 1.9361118078231812 1.9361118078231812 -0.0 -1.9361118078231812 -0.0 1.9361118078231812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.496251106262207 pbc="T T T" -Zn 1.93611264 1.93611264 0.00000000 0.01025406 0.00265358 -0.00585596 -H 1.24440885 -1.24440718 3.18051982 0.11467421 -0.12368505 0.11946861 -H 1.21448624 0.72162718 1.21448541 -0.12492825 0.12103148 -0.11361261 -3 -Lattice="1.831897497177124 -1.831897497177124 1.831897497177124 4.696647644042969 4.696647644042969 0.0 -4.696647644042969 0.0 4.696647644042969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0916061401367188 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 0.00491355 -0.00488781 -0.01385092 -Kr 0.18029770 -0.18029770 4.87694550 -0.00071574 0.00119320 0.00815650 -Kr 1.65159976 3.04504800 1.65159976 -0.00419782 0.00369462 0.00569442 -3 -Lattice="1.779396653175354 -1.779396653175354 1.779396653175354 4.457633972167969 4.457633972167969 0.0 -4.457633972167969 -0.0 4.457633972167969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.09858512878417969 pbc="T T T" -Ar -1.48587751 1.48587751 2.97175622 0.00101507 0.00409086 -0.00136352 -Ar 1.48587763 2.97175622 1.48587739 -0.00120168 0.00423700 0.00081045 -Cd 0.00000011 -0.00000011 -0.00000022 0.00018665 -0.00832786 0.00055306 -3 -Lattice="3.5499796867370605 -0.0 0.0 -0.0 3.5499796867370605 0.0 -1.7749898433685303 -1.7749898433685303 6.062854766845703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.492650032043457 pbc="T T T" -Sn 0.00000000 0.00000000 0.00000000 -0.00440975 0.00017945 0.00538148 -Cl 0.00000000 0.00000000 4.46172476 0.00202215 0.00046213 0.03853246 -Cl 1.77498984 1.77498984 1.60112989 0.00238761 -0.00064157 -0.04391387 -3 -Lattice="3.544924020767212 -0.0 0.0 0.0 3.544924020767212 0.0 -1.772462010383606 -1.772462010383606 9.5029296875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.346993446350098 pbc="T T T" -Sn 0.00000000 0.00000000 5.71283197 -0.00654400 0.00143660 -0.07241095 -Sn 1.77246201 1.77246201 3.79009795 0.00654399 -0.00143660 0.07241095 -Xe 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="-1.5163036584854126 1.5163036584854126 -2.144376516342163 1.5163031816482544 -1.5163031816482544 -2.1443772315979004 -2.1443769931793213 -2.1443769931793213 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.710783004760742 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 0.00783104 0.00960289 0.00059205 -Rh -1.07218874 -1.07218826 -2.14437675 -0.00783108 -0.00960287 -0.00059202 -3 -Lattice="-1.541791319847107 1.541791319847107 -2.1804919242858887 1.5417908430099487 -1.5417908430099487 -2.180492639541626 -2.9804394245147705 -2.9804399013519287 2.180492401123047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.280710220336914 pbc="T T T" -Hf -1.98695898 -1.98695898 0.00000000 0.00637313 0.00747368 -0.00563099 -Co -0.97011364 -0.97011316 -2.18049240 0.36737552 0.37415472 0.00425964 -Co -0.02336485 -0.02336485 0.00000000 -0.37374857 -0.38162839 0.00137129 -3 -Lattice="2.4522387981414795 -0.0 0.0 -0.0 2.4522387981414795 0.0 -1.2261193990707397 -1.2261193990707397 5.001511573791504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.404237747192383 pbc="T T T" -V 0.00000000 0.00000000 0.00000000 -0.05511855 -0.01022915 0.00630159 -O 0.00000000 0.00000000 3.91500711 0.02836061 0.00307447 -0.06836307 -O 1.22611940 1.22611940 1.08650458 0.02675778 0.00715488 0.06206131 -3 -Lattice="-1.0523167848587036 1.0523167848587036 -1.4892747402191162 1.0523167848587036 -1.0523167848587036 -1.4892747402191162 -7.2107672691345215 -7.2107672691345215 1.4892747402191162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.686189651489258 pbc="T T T" -F -2.44751000 -2.44751000 -1.48927498 -0.08827544 -0.09016284 -0.00031869 -F -7.16684675 -7.16684675 -1.48927498 0.09455037 0.09255528 -0.00011072 -Ne -4.80717850 -4.80717850 -0.00000021 -0.00627495 -0.00239249 0.00042945 -2 -Lattice="3.502943515777588 0.0 -0.0 0.0 3.502943515777588 -0.0 0.0 -0.0 3.502943515777588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.424879550933838 pbc="T T T" -Se 1.75147176 1.75147176 1.75147176 0.01028316 -0.00265668 0.00096094 -Br 0.00000000 0.00000000 0.00000000 -0.01028318 0.00265666 -0.00096094 -2 -Lattice="-1.6472975015640259 1.6472975015640259 -2.32962965965271 1.6472969055175781 -1.6472969055175781 -2.3296303749084473 -2.3296306133270264 -2.3296306133270264 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.416555404663086 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 0.00204182 0.01060142 0.00505977 -Pb -1.16481555 -1.16481507 -2.32963014 -0.00204185 -0.01060143 -0.00505966 -3 -Lattice="-1.2893285751342773 1.2893285751342773 -1.8234102725982666 1.2893280982971191 -1.2893280982971191 -1.8234108686447144 -7.7400383949279785 -7.740038871765137 1.8234105110168457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.511717319488525 pbc="T T T" -As -5.16002607 -5.16002607 0.00000000 0.01499058 0.02650312 0.00633297 -Ne -2.31597376 -2.31597328 -1.82341051 0.29048634 0.28660220 -0.00292189 -Ne -0.26403975 -0.26403975 0.00000000 -0.30547684 -0.31310540 -0.00341108 -3 -Lattice="-1.6919066905975342 1.6919066905975342 -2.3899364471435547 1.6919060945510864 -1.6919060945510864 -2.389937162399292 -5.13467264175415 -5.134673595428467 2.389936923980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.33371639251709 pbc="T T T" -Mg -3.44276810 -6.82658100 -0.00000037 -0.00353814 -0.00426297 0.00424855 -Bi -3.65093756 -3.65093756 0.00000000 0.12071706 0.12032883 -0.00007546 -Bi -1.48373866 -1.48373818 -2.38993692 -0.11717892 -0.11606586 -0.00417309 -3 -Lattice="-1.6918838024139404 1.6918838024139404 -2.3926753997802734 1.6918833255767822 -1.6918833255767822 -2.3926761150360107 -5.0172343254089355 -5.017234802246094 2.3926758766174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5082950592041 pbc="T T T" -Nb 1.69188333 -1.69188333 -2.39267540 0.01666074 0.00753666 0.02378131 -Te -3.88299084 -3.88299084 0.00000068 0.04558152 0.05072585 -0.01093630 -Te -1.13424385 -1.13424337 -2.39267516 -0.06224225 -0.05826250 -0.01284498 -3 -Lattice="2.994807243347168 -0.0 0.0 -0.0 2.994807243347168 0.0 -1.497403621673584 -1.497403621673584 4.545950412750244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.26468276977539 pbc="T T T" -V 1.49740362 1.49740362 1.51531649 -0.00144688 -0.01621220 0.00213383 -Tc 0.00000000 0.00000000 0.06118242 0.00248056 0.00637490 -0.38136509 -Tc 0.00000000 0.00000000 2.96945047 -0.00103366 0.00983734 0.37923104 -3 -Lattice="4.664098739624023 -0.0 -0.0 -0.0 4.664098739624023 -0.0 -2.3320493698120117 -2.3320493698120117 5.072357177734375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.347098350524902 pbc="T T T" -K 0.00000000 0.00000000 3.53053212 -0.00090005 -0.00250732 -0.21268629 -K 2.33204937 2.33204937 1.54182518 -0.00183971 -0.00147031 0.21423030 -Te 0.00000000 0.00000000 0.00000000 0.00273975 0.00397764 -0.00154402 -3 -Lattice="3.832948923110962 0.0 0.0 -0.0 3.832948923110962 0.0 -1.916474461555481 -1.916474461555481 6.864635944366455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.857112884521484 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 -0.00013397 -0.00300350 0.01191947 -I 0.00000000 0.00000000 5.04812002 -0.00143567 0.00142604 -0.12242866 -I 1.91647446 1.91647446 1.81651592 0.00156964 0.00157747 0.11050920 -3 -Lattice="3.2456064224243164 -0.0 -0.0 -0.0 3.2456064224243164 -0.0 -1.6228032112121582 -1.6228032112121582 5.833318710327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.999387741088867 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 0.00758208 0.00149181 0.01612894 -V 0.00000000 0.00000000 3.34327698 -0.00875122 0.00676442 -0.55640894 -V 1.62280321 1.62280321 2.49004149 0.00116910 -0.00825620 0.54028004 -3 -Lattice="2.698544979095459 -2.698544979095459 2.698544979095459 2.872373104095459 2.872373104095459 0.0 -2.872373104095459 -0.0 2.872373104095459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.66934585571289 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00287651 0.01271751 0.00328168 -Tc 0.29670736 -0.29670736 3.16908050 0.41463870 -0.41103059 0.39731017 -Tc 2.40183759 0.47053567 2.40183759 -0.41751522 0.39831308 -0.40059185 -3 -Lattice="3.9756240844726562 -0.0 -0.0 -0.0 3.9756240844726562 -0.0 -1.9878120422363281 -1.9878120422363281 4.913969039916992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.291234970092773 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 0.00202868 -0.00512633 0.02143761 -Sb 0.00000000 0.00000000 3.39982867 0.00056156 -0.00134045 -0.24360952 -Sb 1.98781204 1.98781204 1.51414049 -0.00259025 0.00646680 0.22217184 -3 -Lattice="1.824049472808838 -1.824049472808838 1.824049472808838 3.2168986797332764 3.2168986797332764 -0.0 -3.2168986797332764 -0.0 3.2168986797332764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.344010353088379 pbc="T T T" -Sc 0.22184891 -0.22184891 3.43874884 0.16337927 -0.16348107 0.17111263 -Sc 1.60219967 1.61469901 1.60220098 -0.16310614 0.17951222 -0.15982524 -Pd -0.00000043 0.00000043 0.00000086 -0.00027309 -0.01603113 -0.01128742 -3 -Lattice="3.4234249591827393 -0.0 0.0 0.0 3.4234249591827393 -0.0 -1.7117124795913696 -1.7117124795913696 5.037437915802002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.661357879638672 pbc="T T T" -Nd 0.00000000 0.00000000 -0.31341210 0.00424801 0.00718443 1.15326238 -Nd 0.00000000 0.00000000 3.67170477 -0.00487361 -0.00062257 -1.17102313 -Al 1.71171248 1.71171248 1.67914641 0.00062563 -0.00656187 0.01776090 -3 -Lattice="3.7550618648529053 0.0 0.0 0.0 3.7550618648529053 -0.0 -1.8775309324264526 -1.8775309324264526 4.336762428283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.539572715759277 pbc="T T T" -Ho 0.00000000 0.00000000 0.14304203 -0.00503162 -0.00397173 -0.21072030 -Ho 0.00000000 0.00000000 2.74813342 -0.00408299 -0.00378595 0.21004891 -Si 1.87753093 1.87753093 1.44558775 0.00911462 0.00775768 0.00067137 -3 -Lattice="3.0262091159820557 -0.0 -0.0 0.0 3.0262091159820557 0.0 -1.5131045579910278 -1.5131045579910278 5.362575054168701" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.472454071044922 pbc="T T T" -Ce 0.00000000 0.00000000 0.00000000 -0.00642048 -0.00766408 -0.02480159 -Cu 0.00000000 0.00000000 3.27544045 0.00258707 0.00408557 -0.14451595 -Cu 1.51310456 1.51310456 2.08713484 0.00383333 0.00357851 0.16931757 -3 -Lattice="2.998012065887451 0.0 -0.0 -0.0 2.998012065887451 -0.0 -1.4990060329437256 -1.4990060329437256 4.317602634429932" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.007837295532227 pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 0.00264433 -0.02062914 0.00017549 -Al 0.00000000 0.00000000 3.00534272 -0.00040940 0.01299266 0.06857830 -Al 1.49900603 1.49900603 1.31225967 -0.00223496 0.00763648 -0.06875381 -3 -Lattice="3.288438558578491 -0.0 0.0 -0.0 3.288438558578491 0.0 -1.6442192792892456 -1.6442192792892456 9.656332969665527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.284745216369629 pbc="T T T" -Hf 1.64421928 1.64421928 8.95796680 -0.00401384 0.00310725 -0.87354636 -Hf 0.00000000 0.00000000 7.13592100 0.00401385 -0.00310725 0.87354636 -Xe 1.64421928 1.64421928 3.21877718 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.6341562271118164 0.0 0.0 0.0 3.6341562271118164 0.0 -1.8170781135559082 -1.8170781135559082 7.187903881072998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.3961782455444336 pbc="T T T" -Cl 1.81707811 1.81707811 5.99258709 -0.00357109 0.00422227 -0.00190720 -Cl 0.00000000 0.00000000 5.98725128 -0.00609840 0.00424557 0.01675490 -Ne 1.81707811 1.81707811 2.39596725 0.00966949 -0.00846784 -0.01484770 -2 -Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.498525619506836 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 -0.00152618 -0.00155668 -0.00135977 -Au -1.41158009 -1.41158056 -1.98067141 0.00152618 0.00155668 0.00135978 -3 -Lattice="-1.5648798942565918 1.5648798942565918 -1.320430874824524 1.5648798942565918 -1.5648798942565918 -1.320430874824524 -9.73727035522461 -9.73727035522461 1.320430874824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.600839614868164 pbc="T T T" -He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ru -5.63100338 -5.63100338 0.00000000 -0.19033962 -0.18689984 -0.00359033 -Ru -4.10626745 -4.10626745 -1.32043087 0.19033968 0.18689990 0.00359033 -3 -Lattice="1.9846553802490234 -1.9846553802490234 1.9846553802490234 3.7738304138183594 3.7738304138183594 0.0 -3.7738304138183594 0.0 3.7738304138183594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.485517501831055 pbc="T T T" -Gd 1.91949606 1.85433578 1.91949606 0.01392574 0.00154869 0.00595470 -Pb 1.82629752 -1.82629609 1.82629752 0.02618467 -0.03730732 0.03089785 -Pb 0.22351953 -0.22351815 3.99734998 -0.04011041 0.03575864 -0.03685255 -3 -Lattice="1.7186259031295776 -1.7186259031295776 1.7186259031295776 3.496443748474121 3.496443748474121 0.0 -3.496443748474121 0.0 3.496443748474121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.305524826049805 pbc="T T T" -Hf 0.09785058 -0.09785058 0.09785058 -0.00241587 -0.01111990 -0.00383171 -Hf -0.11758081 0.11758081 3.37886310 -0.00481746 0.00092894 0.00084092 -Cd 1.73835683 1.75808704 1.73835683 0.00723333 0.01019104 0.00299081 -3 -Lattice="2.3836023807525635 -0.0 -0.0 0.0 2.3836023807525635 0.0 -1.1918011903762817 -1.1918011903762817 12.338167190551758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.091876983642578 pbc="T T T" -Ne 0.00000000 0.00000000 7.69374990 -0.00015377 -0.00015452 -0.06020092 -Ne 1.19180107 1.19180107 4.64441681 0.00015377 0.00015452 0.06020092 -P 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-1.832535743713379 1.832535743713379 -1.6349656581878662 1.832535743713379 -1.832535743713379 -1.6349656581878662 -5.548013687133789 -5.548013687133789 1.6349656581878662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.760159492492676 pbc="T T T" -Cs -3.69867659 -3.69867659 0.00000000 0.00407352 0.00909331 -0.00058893 -V -1.46460617 -1.46460617 -1.63496566 -0.11697619 -0.12084397 0.00801110 -V -0.38473320 -0.38473320 0.00000000 0.11290269 0.11175064 -0.00742209 -2 -Lattice="-1.3891373872756958 1.3891373872756958 -1.963841199874878 1.389137864112854 -1.389137864112854 -1.9638406038284302 -2.767516613006592 -2.767516613006592 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.373800277709961 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00173522 -0.00194418 -0.00000506 -Ga -1.38375807 -1.38375843 -1.96384084 -0.00173522 0.00194417 0.00000503 -2 -Lattice="3.512155532836914 0.0 -0.0 0.0 3.512155532836914 -0.0 0.0 -0.0 3.512155532836914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.027116775512695 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 0.02130923 -0.00678014 -0.00337775 -Ti 1.75607777 1.75607777 1.75607777 -0.02130926 0.00678015 0.00337778 -3 -Lattice="1.4707332849502563 -1.4707332849502563 1.4707332849502563 3.178264856338501 3.178264856338501 -0.0 -3.178264856338501 0.0 3.178264856338501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.124044418334961 pbc="T T T" -Zn 0.00000000 3.17826557 3.17826557 0.00972121 0.00081931 -0.00136396 -Si -0.32405499 0.32405579 2.85421062 -0.00691869 0.00058320 0.00128255 -Si 1.79478824 1.38347733 1.79478908 -0.00280250 -0.00140249 0.00008141 -3 -Lattice="2.8695056438446045 0.0 0.0 0.0 2.8695056438446045 -0.0 -1.4347528219223022 -1.4347528219223022 5.139025688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.014594078063965 pbc="T T T" -Ge 0.00000000 0.00000000 0.44840553 -0.00423057 0.00775569 -0.20388395 -Ge 0.00000000 0.00000000 2.97761106 -0.00012958 0.01525348 0.21161973 -C 1.43475282 1.43475282 1.71300828 0.00436002 -0.02300912 -0.00773604 -3 -Lattice="1.8781200647354126 -1.8781200647354126 1.8781200647354126 3.9781250953674316 3.9781250953674316 0.0 -3.9781250953674316 0.0 3.9781250953674316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.160430908203125 pbc="T T T" -Sn 1.95208180 2.02604270 1.95208180 0.00141133 0.00023234 0.00056960 -Bi 1.56509924 -1.56509984 1.56509924 -0.00151226 0.00154094 -0.00023588 -Bi 0.23905946 -0.23906010 4.21718454 0.00010093 -0.00177330 -0.00033372 -3 -Lattice="3.5547101497650146 -0.0 -0.0 -0.0 3.5547101497650146 0.0 -1.7773550748825073 -1.7773550748825073 4.539237976074219" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.174127578735352 pbc="T T T" -Li 1.77735507 1.77735507 1.51307952 0.00173605 -0.00346305 0.00845027 -As 1.77735507 1.77735507 4.20385027 -0.00158035 -0.00004728 0.09213465 -As 0.00000000 0.00000000 3.36154628 -0.00015568 0.00351034 -0.10058492 -3 -Lattice="-1.6216062307357788 1.6216062307357788 -1.6003013849258423 1.6216062307357788 -1.6216062307357788 -1.6003013849258423 -4.568068981170654 -4.568068981170654 1.6003013849258423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.861534118652344 pbc="T T T" -V -1.39272594 -1.39272594 -1.60030055 -0.18890956 -0.19089523 0.00491076 -V -0.12996447 -0.12996447 0.00000084 0.17842630 0.18332428 -0.00448408 -In -3.04537964 -3.04537964 0.00000084 0.01048324 0.00757098 -0.00042659 -3 -Lattice="3.4747087955474854 -0.0 0.0 0.0 3.4747087955474854 0.0 -1.7373543977737427 -1.7373543977737427 6.178772926330566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.52016830444336 pbc="T T T" -Ho 0.00000000 0.00000000 0.00000000 -0.01786585 -0.00066714 0.01401213 -In 0.00000000 0.00000000 4.05932665 0.00663091 0.00059621 -0.18947615 -In 1.73735440 1.73735440 2.11944652 0.01123494 0.00007093 0.17546399 -3 -Lattice="-1.7977718114852905 1.7977718114852905 -1.6884350776672363 1.7977718114852905 -1.7977718114852905 -1.6884350776672363 -4.997257709503174 -4.997257709503174 1.6884350776672363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.837087631225586 pbc="T T T" -Lu -3.33150578 -3.33150578 0.00000000 0.02016711 0.00411694 -0.00382999 -Nb -1.53068924 -1.53068924 -1.68843508 -0.63039529 -0.62139487 0.00640990 -Nb -0.13506442 -0.13506442 0.00000000 0.61022818 0.61727798 -0.00257990 -3 -Lattice="1.9307361841201782 -1.9307361841201782 1.9307361841201782 3.913054943084717 3.913054943084717 -0.0 -3.913054943084717 -0.0 3.913054943084717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.196754455566406 pbc="T T T" -Tl 1.94793010 1.96512306 1.94793010 -0.00204771 -0.00127845 0.00030858 -Pb 5.78804302 2.03806520 1.87498808 -0.04067577 0.04179056 -0.04316558 -Pb 0.03855361 -0.03855526 3.95160842 0.04272347 -0.04051211 0.04285701 -3 -Lattice="0.8944175839424133 -0.8944175839424133 0.8944175839424133 5.1408467292785645 5.1408467292785645 -0.0 -5.1408467292785645 -0.0 5.1408467292785645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.793091773986816 pbc="T T T" -He 2.01175475 3.12909126 2.01175475 -0.00215976 0.00212706 0.00875686 -O 0.74534792 -0.74534857 0.74534792 0.00055038 -0.00154909 -0.00232343 -O -0.96826756 0.96826696 4.17257881 0.00160933 -0.00057802 -0.00643352 -3 -Lattice="-1.771997332572937 1.771997332572937 -2.5064380168914795 1.7719967365264893 -1.7719967365264893 -2.506438732147217 -4.615710258483887 -4.615710735321045 2.5064382553100586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.019689559936523 pbc="T T T" -Ca -1.90036452 -1.90036392 -2.50643754 0.08640489 0.07953874 -0.00106664 -Ca -4.25391626 -4.25391579 -2.50643754 -0.08154330 -0.08847570 -0.00059691 -Pd -3.07714009 -3.07714009 0.00000071 -0.00486162 0.00893697 0.00166354 -2 -Lattice="-1.5981327295303345 1.5981327295303345 -2.2620983123779297 1.5981327295303345 -1.5981327295303345 -2.2620983123779297 -2.2623536586761475 -2.2623536586761475 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.259025573730469 pbc="T T T" -Hf -1.13117683 -1.13117683 -2.26209831 -0.00145602 -0.00088404 0.00427119 -P -1.59813273 1.59813273 -2.26209831 0.00145604 0.00088407 -0.00427127 -3 -Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261228561401367 pbc="T T T" -Bi 0.00000000 0.00000000 0.25866982 -0.00193991 -0.00278906 0.14289632 -Bi 0.00000000 0.00000000 3.86566520 -0.00193968 0.00026749 -0.14259431 -Au 1.75404441 1.75404441 2.06216741 0.00387958 0.00252157 -0.00030204 -3 -Lattice="3.6994423866271973 -3.6994423866271973 3.6994423866271973 2.700652837753296 2.700652837753296 0.0 -2.700652837753296 0.0 2.700652837753296" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.326770782470703 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 0.00236498 -0.00061559 -0.00055488 -Cl 1.97299540 -1.97299540 4.67364788 -0.00152141 0.00220430 -0.00248682 -Cl 1.72644711 0.97420573 1.72644711 -0.00084367 -0.00158873 0.00304177 -3 -Lattice="2.6872103214263916 -2.6872103214263916 2.6872103214263916 2.523963212966919 2.523963212966919 -0.0 -2.523963212966919 0.0 2.523963212966919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.194740295410156 pbc="T T T" -Ga 2.68721151 -2.68721151 2.68721151 0.00288216 -0.00292841 0.00114027 -S 1.08497572 -1.08497572 3.60893893 -0.11224365 0.11194515 -0.11547023 -S 1.60223734 0.92172587 1.60223734 0.10936141 -0.10901678 0.11432958 -3 -Lattice="1.4832998514175415 -1.4832998514175415 1.4832998514175415 3.5452218055725098 3.5452218055725098 -0.0 -3.5452218055725098 -0.0 3.5452218055725098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.05108642578125 pbc="T T T" -Na 1.67617440 1.86904824 1.67617440 0.00714337 0.00130904 0.00556833 -Ta 0.09747847 -0.09747770 0.09747847 -0.11858447 0.11397313 -0.10756154 -Ta -0.29035148 0.29035223 3.25487041 0.11144111 -0.11528219 0.10199320 -2 -Lattice="-1.66298508644104 1.66298508644104 -2.351849317550659 1.6629844903945923 -1.6629844903945923 -2.3518500328063965 -2.351883888244629 -2.351883888244629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.74138355255127 pbc="T T T" -Ni 0.00000000 0.00000000 0.00000000 0.00171392 0.00170611 0.00003794 -Bi -1.17594218 -1.17594171 -2.35184956 -0.00171389 -0.00170608 -0.00003794 -3 -Lattice="-1.9777395725250244 1.9777395725250244 -2.7956724166870117 1.9777389764785767 -1.9777389764785767 -2.795673370361328 -4.191810131072998 -4.191810607910156 2.79567289352417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.595157623291016 pbc="T T T" -Sr -2.79454064 -2.79454064 0.00000000 -0.00160231 0.00000605 0.00319904 -Li -1.13589263 -1.13589203 -2.79567289 0.00092538 -0.00083316 -0.00125126 -Li -0.26137862 -0.26137862 0.00000000 0.00067693 0.00082711 -0.00194779 -3 -Lattice="1.5258982181549072 -1.5258982181549072 1.5258982181549072 3.032743215560913 3.032743215560913 0.0 -3.032743215560913 0.0 3.032743215560913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.612092971801758 pbc="T T T" -Pd 1.52589893 1.50684321 4.55864096 -0.00844901 0.00250738 0.02243318 -Ru -0.24796452 0.24796346 2.78477740 0.00660546 0.00734589 -0.00871039 -Ru 1.77386427 1.25887787 1.77386296 0.00184355 -0.00985327 -0.01372279 -3 -Lattice="3.524728536605835 -3.524728536605835 3.524728536605835 3.111316204071045 3.111316204071045 -0.0 -3.111316204071045 -0.0 3.111316204071045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.35693073272705 pbc="T T T" -As 2.21201587 0.89930159 2.21201587 0.00141657 -0.00751986 0.01524279 -I 0.29759526 -0.29759386 0.29759526 -0.05169895 0.05634868 -0.05486199 -I 1.01512051 -1.01511908 4.12643671 0.05028239 -0.04882893 0.03961915 -3 -Lattice="1.9888055324554443 -1.9888055324554443 1.9888055324554443 3.100116729736328 3.100116729736328 -0.0 -3.100116729736328 -0.0 3.100116729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.494869232177734 pbc="T T T" -Lu 1.69630790 1.40380919 1.69630790 0.00619006 0.01249655 0.00008518 -Pt 1.65733850 -1.65733814 1.65733850 -0.00804843 -0.01153315 -0.00123629 -Pt 0.62396616 -0.62396580 3.72408295 0.00185837 -0.00096329 0.00115117 -3 -Lattice="4.091007232666016 -4.091007232666016 4.091007232666016 2.8698737621307373 2.8698737621307373 0.0 -2.8698737621307373 -0.0 2.8698737621307373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.200593948364258 pbc="T T T" -Tb 0.00000000 0.00000000 0.00000000 -0.01736707 -0.01610018 0.02917856 -Se 2.30594158 -2.30594158 5.17581511 0.08910832 -0.07156408 0.06538883 -Se 1.78506541 1.08480835 1.78506541 -0.07174122 0.08766431 -0.09456733 -3 -Lattice="1.8568005561828613 -1.8568005561828613 1.8568005561828613 3.7291626930236816 3.7291626930236816 -0.0 -3.7291626930236816 -0.0 3.7291626930236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.316295623779297 pbc="T T T" -Lu 0.08217839 -0.08217839 0.08217839 0.05190186 -0.05093481 0.04293494 -Lu -0.08736494 0.08736494 3.64179778 -0.03872852 0.04402251 -0.05677090 -Mg 1.86198807 1.86717463 1.86198807 -0.01317332 0.00691232 0.01383597 -3 -Lattice="-1.6336628198623657 1.6336628198623657 -2.3144278526306152 1.6336623430252075 -1.6336623430252075 -2.3144285678863525 -3.000896453857422 -3.00089693069458 2.3144280910491943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.673052787780762 pbc="T T T" -Al -1.05979466 -1.05979419 -2.31442761 0.26482952 0.26346397 -0.00625790 -Al -2.94140100 -2.94140053 -2.31442761 -0.27115968 -0.27695727 -0.00460245 -P -2.00059772 -2.00059772 0.00000065 0.00633015 0.01349328 0.01086041 -3 -Lattice="2.4689223766326904 -2.4689223766326904 2.4689223766326904 2.3800463676452637 2.3800463676452637 -4.5000000170603016e-08 -2.3800466060638428 8.600000001024455e-08 2.3800466060638428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.145681381225586 pbc="T T T" -Al -2.12669802 -0.25334716 2.63339233 0.22778311 -0.23629364 0.24076851 -Al 0.59925413 -0.59925294 2.97929835 -0.22922410 0.23026842 -0.22659555 -B 1.61632442 0.76372337 1.61632168 0.00144105 0.00602528 -0.01417306 -2 -Lattice="5.383665084838867 0.0 0.0 0.0 5.383665084838867 0.0 0.0 0.0 5.383665084838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8188667297363281 pbc="T T T" -K 2.69183254 2.69183254 2.69183254 -0.00000000 -0.00000000 -0.00000000 -Rb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="1.813907265663147 -1.813907265663147 1.813907265663147 3.5155320167541504 3.5155320167541504 0.0 -3.5155320167541504 0.0 3.5155320167541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.720525741577148 pbc="T T T" -Pm 1.77648020 1.73905230 1.77648020 -0.00615302 -0.01398329 0.00276921 -Hg 1.51159048 -1.51159012 1.51159048 0.00519486 0.00855240 -0.00190925 -Hg 0.33974493 -0.33974460 3.85527706 0.00095816 0.00543090 -0.00085997 -2 -Lattice="3.509397268295288 0.0 -0.0 -0.0 3.509397268295288 0.0 0.0 0.0 3.509397268295288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.486671209335327 pbc="T T T" -Br 0.00000000 0.00000000 0.00000000 -0.00250792 -0.00296256 0.00071901 -Cl 1.75469863 1.75469863 1.75469863 0.00250793 0.00296255 -0.00071901 -3 -Lattice="2.001478433609009 -2.001478433609009 2.001478433609009 1.8236584663391113 1.8236584663391113 -0.0 -1.8236584663391113 -0.0 1.8236584663391113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.676311492919922 pbc="T T T" -Li 1.27504563 0.54861212 1.27504563 -0.00625813 0.00215170 -0.00360921 -C 1.66789854 -1.66789925 1.66789854 0.00613516 -0.00039081 -0.00032667 -C 1.06001258 -1.06001329 2.88367105 0.00012298 -0.00176080 0.00393596 -3 -Lattice="2.5233328342437744 0.0 -0.0 -0.0 2.5233328342437744 -0.0 -1.2616664171218872 -1.2616664171218872 3.637596607208252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.914710998535156 pbc="T T T" -B 0.00000000 0.00000000 1.54309750 -0.00084407 0.01168664 -0.50720447 -B 1.26166642 1.26166642 2.09449911 -0.00017420 -0.00770933 0.49534887 -F 0.00000000 0.00000000 0.00000000 0.00101828 -0.00397740 0.01185554 -3 -Lattice="1.5963488817214966 -1.5963488817214966 1.5963488817214966 3.4465866088867188 3.4465866088867188 -0.0 -3.4465866088867188 0.0 3.4465866088867188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.198060989379883 pbc="T T T" -Sr 1.68097889 1.76560807 1.68097889 0.00910213 0.01262163 0.00542935 -Mo -1.91162586 -1.53496051 4.98154736 0.02391353 -0.03392187 0.01910169 -Mo -0.02324081 0.02324109 3.42334580 -0.03301567 0.02130021 -0.02453105 -2 -Lattice="3.4020192623138428 0.0 0.0 0.0 3.4020192623138428 0.0 0.0 0.0 3.4020192623138428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.195505142211914 pbc="T T T" -Er 1.70100963 1.70100963 1.70100963 -0.00316647 -0.00259551 0.00010344 -Pt 0.00000000 0.00000000 0.00000000 0.00316644 0.00259550 -0.00010344 -3 -Lattice="-1.460927128791809 1.460927128791809 -2.065171241760254 1.4609267711639404 -1.4609267711639404 -2.065171957015991 -5.135054111480713 -5.135054588317871 2.065171480178833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.026884078979492 pbc="T T T" -Si -1.43226576 -1.43226528 -2.06517100 -0.01015767 -0.00617238 0.00092900 -Si -0.27941820 -0.27941820 0.00000058 0.00529978 0.00343813 0.00060881 -Te -3.42336893 -3.42336893 0.00000058 0.00485787 0.00273427 -0.00153786 -3 -Lattice="-1.4508538246154785 1.4508538246154785 -1.1840050220489502 1.4508538246154785 -1.4508538246154785 -1.1840050220489502 -8.31051254272461 -8.31051254272461 1.1840050220489502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.650357723236084 pbc="T T T" -Fe -5.54034281 -5.54034281 0.00000000 -0.00512755 -0.00503772 -0.00253139 -Ne -2.49544740 -2.49544740 -1.18400502 0.03924863 0.03919765 0.00123771 -Ne -0.27472520 -0.27472520 0.00000000 -0.03412109 -0.03415995 0.00129373 -3 -Lattice="1.710610032081604 -1.710610032081604 1.710610032081604 3.378950834274292 3.378950834274292 -0.0 -3.378950834274292 -0.0 3.378950834274292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.492767333984375 pbc="T T T" -Li 1.69652021 1.68242943 1.69652021 -0.00159269 -0.00748625 -0.00320497 -Hf 0.11903237 -0.11903356 0.11903237 0.01685571 -0.01543202 0.02303510 -Hf -0.10494282 0.10494163 3.27400804 -0.01526303 0.02291828 -0.01983014 -2 -Lattice="3.2805988788604736 0.0 0.0 0.0 3.2805988788604736 0.0 0.0 0.0 3.2805988788604736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.680837631225586 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 -0.00902608 -0.00827089 0.01846387 -Si 1.64029944 1.64029944 1.64029944 0.00902598 0.00827092 -0.01846384 -3 -Lattice="3.6123695373535156 0.0 -0.0 0.0 3.6123695373535156 -0.0 -1.8061847686767578 -1.8061847686767578 4.270427703857422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.886398315429688 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 -0.00095440 0.00465234 -0.00417414 -Pt 0.00000000 0.00000000 2.80596328 -0.00359040 -0.00517601 0.10232064 -Pt 1.80618477 1.80618477 1.46446419 0.00454484 0.00052368 -0.09814653 -3 -Lattice="2.761338710784912 -0.0 -0.0 -0.0 2.761338710784912 -0.0 -1.380669355392456 -1.380669355392456 3.2590973377227783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.309803009033203 pbc="T T T" -Re 0.00000000 0.00000000 0.00000000 -0.01069727 0.00976816 -0.00863660 -N 0.00000000 0.00000000 2.22282100 0.02660002 0.00486601 -0.76333243 -N 1.38066936 1.38066936 1.03627646 -0.01590215 -0.01463420 0.77196896 -3 -Lattice="-1.3835934400558472 1.3835934400558472 -1.9567283391952515 1.3835930824279785 -1.3835930824279785 -1.9567289352416992 -5.114073276519775 -5.114073276519775 1.9567286968231201" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.759963989257812 pbc="T T T" -Gd -3.58710718 -3.58710718 0.00000000 -0.16026188 -0.15407334 0.00010980 -Gd -1.52696633 -1.52696586 -1.95672870 0.16538812 0.15909864 -0.00210211 -Si 0.00000000 0.00000000 0.00000000 -0.00512628 -0.00502530 0.00199229 -3 -Lattice="3.9922072887420654 0.0 0.0 -0.0 3.9922072887420654 0.0 -1.9961036443710327 -1.9961036443710327 5.854898452758789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.067351341247559 pbc="T T T" -Tl 0.00000000 0.00000000 0.16345280 -0.00039942 0.00023249 0.00241107 -Tl 0.00000000 0.00000000 3.73981357 0.00115242 0.00141521 -0.00766307 -Te 1.99610364 1.99610364 1.95163321 -0.00075296 -0.00164770 0.00525201 -3 -Lattice="3.0798346996307373 0.0 0.0 -0.0 3.0798346996307373 0.0 -1.5399173498153687 -1.5399173498153687 3.3695383071899414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.382471084594727 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 0.00716753 0.00294897 -0.02136038 -O 0.00000000 0.00000000 2.38066912 -0.01263476 -0.00212006 -0.28111702 -O 1.53991735 1.53991735 0.98886937 0.00546714 -0.00082894 0.30247745 -3 -Lattice="1.8019949197769165 -1.8019949197769165 1.8019949197769165 3.1842873096466064 3.1842873096466064 0.0 -3.1842873096466064 0.0 3.1842873096466064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.85909652709961 pbc="T T T" -Hf 3.26971221 3.09886050 0.08542586 0.09948203 -0.10073139 0.09529494 -Hf 0.05447470 -0.05447657 3.23876286 -0.09607852 0.08573821 -0.09685372 -Tc 1.66209340 1.52219200 1.66209435 -0.00340347 0.01499318 0.00155881 -3 -Lattice="-1.8007580041885376 1.8007580041885376 -2.5463955402374268 1.8007574081420898 -1.8007574081420898 -2.546396255493164 -3.1833889484405518 -3.18338942527771 2.546395778656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.133218765258789 pbc="T T T" -Lu -2.12226057 -2.12226057 0.00000000 -0.00565581 0.00539114 -0.00675478 -Ag -1.04356563 -1.04356515 -2.54639578 0.04010399 0.03431640 0.00506582 -Ag -0.01756626 -0.01756626 0.00000000 -0.03444818 -0.03970752 0.00168895 -2 -Lattice="-1.7075783014297485 1.7075783014297485 -2.4150736331939697 1.7075777053833008 -1.7075777053833008 -2.415074348449707 -2.415231466293335 -2.415231466293335 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.90623664855957 pbc="T T T" -La -1.20761561 -1.20761514 -2.41507339 0.01568033 0.00491472 0.01059270 -Fe 0.00000034 0.00000034 0.00000068 -0.01568031 -0.00491476 -0.01059276 -3 -Lattice="-2.184462070465088 2.184462070465088 -1.9227327108383179 2.184462070465088 -2.184462070465088 -1.9227327108383179 -5.695706367492676 -5.695706367492676 1.9227327108383179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.810066223144531 pbc="T T T" -Pb -3.82855916 -3.82855916 0.00000000 0.13024889 0.12862943 0.00014177 -Pb -1.86714745 -1.86714745 -1.92273271 -0.13285588 -0.13267323 -0.00029408 -I 0.00000000 0.00000000 0.00000000 0.00260696 0.00404380 0.00015232 -3 -Lattice="-1.3983224630355835 1.3983224630355835 -1.9778587818145752 1.3983224630355835 -1.3983224630355835 -1.9778587818145752 -3.090723991394043 -3.090723991394043 1.9778587818145752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.814735412597656 pbc="T T T" -Fe -1.09884024 -1.09884024 -1.97785842 -0.26474869 -0.24672064 0.00647167 -Fe 0.06859991 0.06859991 0.00000034 0.24895635 0.26188564 -0.00610077 -As -2.06048226 -2.06048226 0.00000034 0.01579234 -0.01516500 -0.00037104 -3 -Lattice="1.9051605463027954 -1.9051605463027954 1.9051605463027954 3.683896780014038 3.683896780014038 0.0 -3.683896780014038 0.0 3.683896780014038" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.769885063171387 pbc="T T T" -Yb 0.00962954 -0.00962954 0.00962954 -0.05362539 0.04256682 -0.03535042 -Yb 0.03251255 -0.03251255 3.71640921 0.03957999 -0.04483762 0.04456646 -In 1.86301947 1.82087731 1.86301947 0.01404544 0.00227081 -0.00921604 -3 -Lattice="1.7313029766082764 -1.7313029766082764 1.7313029766082764 3.1687521934509277 3.1687521934509277 0.0 -3.1687521934509277 0.0 3.1687521934509277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.369062423706055 pbc="T T T" -Dy -0.12931752 0.12931752 -0.12931752 0.02273688 -0.04687336 0.03567736 -Dy 0.22726919 -0.22726919 3.39602137 -0.03091871 0.03450131 -0.02785137 -Be 1.63335192 1.53540027 1.63335192 0.00818182 0.01237206 -0.00782597 diff --git a/examples/fine-tuning/petmad-output.xyz b/examples/fine-tuning/petmad-output.xyz deleted file mode 100644 index ea576189ef..0000000000 --- a/examples/fine-tuning/petmad-output.xyz +++ /dev/null @@ -1,5763 +0,0 @@ -2 -Lattice="-1.4005459547042847 1.4005459547042847 -1.9806716442108154 1.4005464315414429 -1.4005464315414429 -1.9806710481643677 -2.8231606483459473 -2.8231606483459473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.498525619506836 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 -0.00152618 -0.00155668 -0.00135977 -Au -1.41158009 -1.41158056 -1.98067141 0.00152618 0.00155668 0.00135978 -3 -Lattice="3.5080888271331787 -0.0 -0.0 -0.0 3.5080888271331787 -0.0 -1.7540444135665894 -1.7540444135665894 6.186501979827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261228561401367 pbc="T T T" -Bi 0.00000000 0.00000000 0.25866982 -0.00193991 -0.00278906 0.14289632 -Bi 0.00000000 0.00000000 3.86566520 -0.00193968 0.00026749 -0.14259431 -Au 1.75404441 1.75404441 2.06216741 0.00387958 0.00252157 -0.00030204 -3 -Lattice="2.948627233505249 -2.948627233505249 2.948627233505249 2.772193670272827 2.772193670272827 0.0 -2.772193670272827 0.0 2.772193670272827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.872697353363037 pbc="T T T" -Hg 0.04385892 -0.04385892 0.04385892 0.05951872 -0.06027785 0.06085528 -Hg 0.99782902 -0.99782902 3.77002263 -0.06369504 0.06329927 -0.05966160 -Au 1.90694082 0.86525291 1.90694082 0.00417634 -0.00302146 -0.00119368 -2 -Lattice="-1.9815343618392944 1.9815343618392944 -1.3987582921981812 1.9815343618392944 -1.9815343618392944 -1.3987582921981812 -3.410003900527954 -3.410003900527954 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.15024471282959 pbc="T T T" -Au -1.70500267 -1.70500267 -1.39875770 -0.00141714 0.00513254 -0.00293303 -Se -0.00000062 -0.00000062 0.00000062 0.00141713 -0.00513254 0.00293303 -2 -Lattice="-1.6768338680267334 1.6768338680267334 -2.3714001178741455 1.6768332719802856 -1.6768332719802856 -2.371400833129883 -2.371399164199829 -2.371399164199829 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.361172676086426 pbc="T T T" -Sc 0.00000000 0.00000000 0.00000000 -0.00011104 0.00459521 -0.00299597 -Au -1.18569982 -1.18569934 -2.37140036 0.00011104 -0.00459522 0.00299597 -3 -Lattice="-1.7711505889892578 1.7711505889892578 -2.5042359828948975 1.77114999294281 -1.77114999294281 -2.5042366981506348 -3.5335776805877686 -3.5335781574249268 2.5042362213134766" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.50606632232666 pbc="T T T" -Pr -1.03621006 -1.03620958 -2.50423551 -0.46949366 -0.47639880 0.00510805 -Pr -3.67522693 -3.67522645 -2.50423551 0.46433252 0.46580237 0.00670081 -Au -2.35571814 -2.35571814 0.00000071 0.00516111 0.01059641 -0.01180886 -3 -Lattice="-2.0866267681121826 2.0866267681121826 -1.6516697406768799 2.0866267681121826 -2.0866267681121826 -1.6516697406768799 -4.490080833435059 -4.490080833435059 1.6516697406768799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.963766098022461 pbc="T T T" -Au -2.97119451 -2.97119451 0.00000000 0.28080136 0.28102490 -0.00166591 -Au -1.51888645 -1.51888645 -1.65166974 -0.29996550 -0.29794225 0.00891067 -Br 0.00000000 0.00000000 -3.30333948 0.01916417 0.01691736 -0.00724474 -3 -Lattice="2.6318252086639404 -0.0 -0.0 -0.0 2.6318252086639404 -0.0 -1.3159126043319702 -1.3159126043319702 10.193870544433594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.2199363708496094 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00353768 -0.00241502 -0.01909112 -Ne 0.00000000 0.00000000 6.51835251 -0.00152941 0.00127960 0.01822541 -Ne 1.31591260 1.31591260 3.67551780 -0.00200827 0.00113541 0.00086571 -3 -Lattice="-1.414507508277893 1.414507508277893 -2.0096795558929443 1.4145070314407349 -1.4145070314407349 -2.0096800327301025 -4.624632358551025 -4.624632835388184 2.0096797943115234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.401582717895508 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 0.00894550 0.00292163 0.00208359 -Au -3.07460070 -3.07460070 0.00000000 -0.07506691 -0.07135847 -0.00042673 -Au -1.55003214 -1.55003178 -2.00967979 0.06612141 0.06843683 -0.00165686 -3 -Lattice="2.7428805828094482 0.0 0.0 -0.0 2.7428805828094482 0.0 -1.3714402914047241 -1.3714402914047241 6.318625450134277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20730209350586 pbc="T T T" -Os 1.37144029 1.37144029 2.10620832 0.00483179 -0.00151224 -0.01565779 -Au 0.00000000 0.00000000 0.06850941 -0.00473734 -0.00121887 0.05922860 -Au 0.00000000 0.00000000 4.14390707 -0.00009453 0.00273108 -0.04357079 -2 -Lattice="-1.3954439163208008 1.3954439163208008 -1.9733949899673462 1.3954442739486694 -1.3954442739486694 -1.9733943939208984 -2.5723257064819336 -2.5723257064819336 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.444169044494629 pbc="T T T" -Cu -3.96777081 -1.17688310 -1.97339439 0.00291892 -0.00047454 -0.00073313 -Au -1.28616381 -1.28616428 -1.97339416 -0.00291892 0.00047453 0.00073312 -3 -Lattice="-2.396714210510254 2.396714210510254 -1.5497230291366577 2.396714210510254 -2.396714210510254 -1.5497230291366577 -2.753650665283203 -2.753650665283203 1.5497230291366577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.879068374633789 pbc="T T T" -B -0.62442648 -0.62442648 -1.54972303 -0.02416559 -0.02355988 -0.01710949 -B -0.29345560 -0.29345560 0.00000000 0.02833635 0.02379239 -0.01678471 -Au -1.83576643 -1.83576643 0.00000000 -0.00417075 -0.00023255 0.03389423 -3 -Lattice="4.213917255401611 -4.213917255401611 4.213917255401611 1.8034926652908325 1.8034926652908325 -0.0 -1.8034926652908325 -0.0 1.8034926652908325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.12317657470703 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00136931 -0.00043397 0.00039107 -C 1.50579095 -1.50579095 3.30928373 0.01225448 0.00281148 -0.00763868 -C 2.70812607 -0.90463346 2.70812607 -0.01362382 -0.00237736 0.00724761 -3 -Lattice="2.9733035564422607 -2.9733035564422607 2.9733035564422607 3.2677063941955566 3.2677063941955566 0.0 -3.2677063941955566 -0.0 3.2677063941955566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.031961441040039 pbc="T T T" -Cs 2.08033705 1.18736911 2.08033705 0.00528558 -0.00302135 0.00310991 -Au 2.47774291 -2.47774291 2.47774291 -0.00168427 0.00138176 0.00057034 -Au 1.38852870 -1.38852870 4.65623474 -0.00360132 0.00163959 -0.00368026 -3 -Lattice="2.875474691390991 0.0 -0.0 0.0 2.875474691390991 -0.0 -1.4377373456954956 -1.4377373456954956 4.877103328704834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.139278411865234 pbc="T T T" -Au 0.00000000 0.00000000 0.20144226 -0.00126976 -0.00051908 0.06664109 -Au 0.00000000 0.00000000 3.04996061 -0.00212521 -0.00065489 -0.04661095 -N 1.43773735 1.43773735 1.62570143 0.00339496 0.00117400 -0.02003012 -2 -Lattice="3.381437301635742 0.0 0.0 0.0 3.381437301635742 0.0 0.0 0.0 3.381437301635742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.570541381835938 pbc="T T T" -Zr 1.69071865 1.69071865 1.69071865 -0.00633352 0.00486450 -0.00134613 -Au 0.00000000 0.00000000 0.00000000 0.00633354 -0.00486448 0.00134612 -3 -Lattice="4.1535749435424805 -0.0 -0.0 0.0 4.1535749435424805 -0.0 -2.0767874717712402 -2.0767874717712402 8.256366729736328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.209209442138672 pbc="T T T" -Rb 0.00000000 0.00000000 6.33550882 0.00198649 0.00184949 0.10138303 -Rb 2.07678747 2.07678747 1.92085838 -0.00197515 0.00056739 -0.09882307 -Au 0.00000000 0.00000000 0.00000000 -0.00001134 -0.00241688 -0.00255995 -3 -Lattice="-1.393672227859497 1.393672227859497 -1.9729127883911133 1.3936717510223389 -1.3936717510223389 -1.972913384437561 -4.256641864776611 -4.2566423416137695 1.9729130268096924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.553483963012695 pbc="T T T" -Pt -1.39051008 -1.39050972 -1.97291243 0.09563006 0.09679657 0.00091379 -Pt -0.02837133 -0.02837133 0.00000056 -0.09521688 -0.09673411 -0.00290851 -Au -2.83776164 -2.83776164 0.00000056 -0.00041318 -0.00006244 0.00199468 -3 -Lattice="1.5254848003387451 -1.5254848003387451 1.5254848003387451 3.234405755996704 3.234405755996704 -0.0 -3.234405755996704 -0.0 3.234405755996704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.823751449584961 pbc="T T T" -Ru 1.58662999 1.64777458 1.58662999 -0.00427791 -0.01178763 -0.00320152 -Au 1.40874600 1.82565856 4.64315176 0.06237076 -0.06653710 0.07240868 -Au 0.05559302 -0.05559411 3.28999877 -0.05809280 0.07832466 -0.06920710 -3 -Lattice="2.6421823501586914 -0.0 -0.0 -0.0 2.6421823501586914 0.0 -1.3210911750793457 -1.3210911750793457 5.312702655792236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.141555786132812 pbc="T T T" -Co 0.00000000 0.00000000 3.35394359 -0.00294322 -0.00028133 0.17545579 -Co 1.32109118 1.32109118 1.95875919 -0.00080863 -0.00205105 -0.17535323 -Au 0.00000000 0.00000000 0.00000000 0.00375179 0.00233230 -0.00010258 -2 -Lattice="-1.772530436515808 1.772530436515808 -1.3497862815856934 1.772530436515808 -1.772530436515808 -1.3497862815856934 -3.427363634109497 -3.427363634109497 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.134223937988281 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 0.00272554 -0.00018122 0.00258487 -Au -1.71368182 -1.71368182 -1.34978628 -0.00272555 0.00018123 -0.00258482 -3 -Lattice="1.531383752822876 -1.531383752822876 1.531383752822876 3.3774871826171875 3.3774871826171875 -0.0 -3.3774871826171875 0.0 3.3774871826171875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.97222328186035 pbc="T T T" -Ta -0.02886252 0.02886252 3.34862375 -0.23771897 0.23426357 -0.24467486 -Ta 1.56024683 1.81724036 1.56024599 0.24780571 -0.24950023 0.24718729 -Au 0.00000027 -0.00000027 -0.00000053 -0.01008677 0.01523668 -0.00251245 -3 -Lattice="3.301894187927246 0.0 0.0 -0.0 3.301894187927246 -0.0 -1.650947093963623 -1.650947093963623 4.1093831062316895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.720645904541016 pbc="T T T" -Zn 0.00000000 0.00000000 2.72165656 0.00371033 0.00372942 0.02412936 -Zn 1.65094709 1.65094709 1.38772678 0.00309795 0.00019021 -0.02260744 -Au 0.00000000 3.30189419 0.00000000 -0.00680830 -0.00391964 -0.00152191 -2 -Lattice="-2.1971988677978516 2.1971988677978516 -1.4046990871429443 2.1971988677978516 -2.1971988677978516 -1.4046990871429443 -2.3776516914367676 -2.3776516914367676 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.514581680297852 pbc="T T T" -B -2.19719815 2.19719815 -1.40470004 0.02319651 0.01424547 -0.00625870 -Au -1.18882513 -1.18882644 -1.40470004 -0.02319644 -0.01424547 0.00625867 -3 -Lattice="1.8276270627975464 -1.8276270627975464 1.8276270627975464 3.351064920425415 3.351064920425415 -0.0 -3.351064920425415 0.0 3.351064920425415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.761748313903809 pbc="T T T" -Pr 1.72623074 1.62483382 1.72623074 0.00791677 -0.00277119 0.00686142 -Au 1.52302289 -1.52302325 1.52302289 -0.00337579 0.00414372 -0.00008058 -Au 0.40600079 -0.40600115 3.75706577 -0.00454101 -0.00137255 -0.00678081 -2 -Lattice="-1.7543625831604004 1.7543625831604004 -2.4810192584991455 1.7543619871139526 -1.7543619871139526 -2.481019973754883 -2.4811928272247314 -2.4811928272247314 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.227468967437744 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 -0.00773198 0.00226711 -0.00964122 -Au -1.24059665 -1.24059606 -2.48101974 0.00773197 -0.00226712 0.00964121 -2 -Lattice="3.1374423503875732 -0.0 -0.0 -0.0 3.1374423503875732 -0.0 -0.0 -0.0 3.1374423503875732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.7752046585083 pbc="T T T" -Tc 1.56872118 1.56872118 1.56872118 0.00892712 0.00392218 0.01408092 -Au 0.00000000 0.00000000 0.00000000 -0.00892714 -0.00392215 -0.01408090 -2 -Lattice="-1.7566617727279663 1.7566617727279663 -1.431277871131897 1.7566617727279663 -1.7566617727279663 -1.431277871131897 -5.230228900909424 -5.230228900909424 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.764645576477051 pbc="T T T" -Ar -5.23023033 -5.23023033 -2.86255431 0.00574701 0.00998681 -0.00033384 -Au -2.61511564 -2.61511564 -1.43127644 -0.00574702 -0.00998682 0.00033379 -2 -Lattice="-1.6788475513458252 1.6788475513458252 -2.374248504638672 1.678847074508667 -1.678847074508667 -2.374249219894409 -2.374248743057251 -2.374248743057251 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.546116828918457 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 -0.00148476 0.00706255 -0.00421281 -Au -1.18712461 -1.18712413 -2.37424874 0.00148478 -0.00706256 0.00421283 -3 -Lattice="-1.6439507007598877 1.6439507007598877 -1.3720180988311768 1.6439507007598877 -1.6439507007598877 -1.3720180988311768 -5.110567092895508 -5.110567092895508 1.3720180988311768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.543170928955078 pbc="T T T" -Os -1.61550128 -1.61550128 -1.37201881 0.28305143 0.27785161 -0.01007988 -Os -0.08802080 -0.08802080 -0.00000082 -0.28102243 -0.28002316 -0.00745186 -Au -3.40704465 -3.40704465 -0.00000082 -0.00202902 0.00217150 0.01753187 -3 -Lattice="2.8492462635040283 0.0 -0.0 0.0 2.8492462635040283 -0.0 -1.4246231317520142 -1.4246231317520142 5.046413898468018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.661234855651855 pbc="T T T" -B 1.42462301 1.42462301 1.68213820 -0.00231546 -0.00342040 -0.00142590 -Au 0.00000000 0.00000000 0.28319293 0.00386077 0.00219384 -0.03889906 -Au 0.00000000 0.00000000 3.08108330 -0.00154525 0.00122660 0.04032469 -3 -Lattice="2.8440322875976562 0.0 0.0 0.0 2.8440322875976562 0.0 -1.4220161437988281 -1.4220161437988281 6.079709529876709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.64588451385498 pbc="T T T" -P 1.42201614 1.42201614 2.02657008 0.00540881 0.00472662 -0.00240552 -Au 0.00000000 0.00000000 0.07374765 -0.00094844 -0.00207078 0.11588725 -Au 0.00000000 0.00000000 3.97939253 -0.00446038 -0.00265583 -0.11348173 -3 -Lattice="2.8785207271575928 0.0 0.0 0.0 2.8785207271575928 0.0 -1.4392603635787964 -1.4392603635787964 4.9481916427612305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.554071426391602 pbc="T T T" -Au 0.00000000 0.00000000 0.22815832 0.00383199 0.00764811 -0.13017046 -Au 0.00000000 0.00000000 3.07063556 -0.00080176 0.00307512 0.14379138 -C 1.43926036 1.43926036 1.64939690 -0.00303023 -0.01072326 -0.01362078 -2 -Lattice="-1.6950017213821411 1.6950017213821411 -2.397087335586548 1.6950021982192993 -1.6950021982192993 -2.3970866203308105 -2.461618661880493 -2.461618661880493 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.088961601257324 pbc="T T T" -In 0.00000000 0.00000000 0.00000000 0.00377883 -0.00626864 0.00016406 -Au -1.23080909 -1.23080957 -2.39708710 -0.00377883 0.00626864 -0.00016409 -2 -Lattice="-1.344580054283142 1.344580054283142 -1.9001878499984741 1.3445805311203003 -1.3445805311203003 -1.9001872539520264 -2.897353410720825 -2.897353410720825 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.704949378967285 pbc="T T T" -V -1.34458005 1.34458005 -1.90018737 0.00504959 0.00147770 0.00068696 -Au -1.44867659 -1.44867694 -1.90018702 -0.00504957 -0.00147770 -0.00068706 -3 -Lattice="1.5688140392303467 -1.5688140392303467 1.5688140392303467 3.133711576461792 3.133711576461792 -0.0 -3.133711576461792 -0.0 3.133711576461792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.793371200561523 pbc="T T T" -Pd -0.01726455 0.01726455 3.11644697 -0.01993418 0.01986858 -0.01942067 -Pd 1.58607864 1.54763293 1.58607864 0.01503308 -0.02051282 0.01767802 -Au -3.13371158 0.00000000 3.13371158 0.00490114 0.00064422 0.00174266 -2 -Lattice="-1.4111264944076538 1.4111264944076538 -1.9956332445144653 1.411126971244812 -1.411126971244812 -1.9956326484680176 -2.577075242996216 -2.577075242996216 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.870180606842041 pbc="T T T" -Li -3.98820114 -1.16594803 -1.99563265 -0.00014527 0.00058274 0.00149758 -Au -1.28853667 -1.28853714 -1.99563229 0.00014526 -0.00058275 -0.00149757 -3 -Lattice="3.4209961891174316 -0.0 -0.0 -0.0 3.4209961891174316 -0.0 -1.7104980945587158 -1.7104980945587158 4.161006450653076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.8133344650268555 pbc="T T T" -Au 0.00000000 0.00000000 -0.04193952 -0.00038974 0.00359498 0.20578086 -Au 0.00000000 0.00000000 2.81594491 -0.00009439 0.00268381 -0.18100519 -He 1.71049809 1.71049809 1.38700271 0.00048411 -0.00627878 -0.02477571 -3 -Lattice="-1.7482670545578003 1.7482670545578003 -2.4713754653930664 1.7482664585113525 -1.7482664585113525 -2.471376419067383 -2.8469045162200928 -2.846904993057251 2.4713759422302246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.192229270935059 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 0.00635390 -0.01280729 -0.00563112 -Au -1.89439082 -1.89439082 0.00000000 -0.01192642 -0.00230406 0.00478142 -Au -0.95251423 -0.95251369 -2.47137594 0.00557256 0.01511134 0.00084972 -2 -Lattice="-2.0778353214263916 2.0778353214263916 -1.6894526481628418 2.0778353214263916 -2.0778353214263916 -1.6894526481628418 -4.62153959274292 -4.62153959274292 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.4492008686065674 pbc="T T T" -Au -2.31077003 -2.31077003 -1.68945158 0.00808017 0.00096435 0.00058473 -Xe -0.00000032 -0.00000032 0.00000100 -0.00808018 -0.00096436 -0.00058472 -3 -Lattice="3.717160701751709 -0.0 0.0 -0.0 3.717160701751709 0.0 -1.8585803508758545 -1.8585803508758545 4.596629619598389" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.89669418334961 pbc="T T T" -Pr 1.85858035 1.85858035 1.53221011 0.00442742 0.00373117 0.01993261 -Au 0.00000000 0.00000000 -0.02363124 -0.00161079 -0.00158968 0.00965732 -Au 0.00000000 0.00000000 3.08805156 -0.00281662 -0.00214150 -0.02958991 -3 -Lattice="3.407357931137085 -0.0 -0.0 -0.0 3.407357931137085 -0.0 -1.7036789655685425 -1.7036789655685425 6.521719455718994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.77907943725586 pbc="T T T" -Pb 0.00000000 0.00000000 0.30071837 0.00149557 -0.00158019 0.05689242 -Pb 0.00000000 0.00000000 4.04709435 -0.00120909 0.00010391 -0.05642680 -Au 1.70367897 1.70367897 2.17390633 -0.00028648 0.00147628 -0.00046562 -3 -Lattice="3.772141456604004 0.0 0.0 -0.0 3.772141456604004 0.0 -1.886070728302002 -1.886070728302002 5.932723045349121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.029805183410645 pbc="T T T" -Rb 1.88607073 1.88607073 1.97757423 0.00067500 0.00112909 -0.01506692 -Au 1.88607073 1.88607073 5.12471437 -0.00237370 -0.00359296 0.25129452 -Au 0.00000000 0.00000000 4.76315689 0.00169872 0.00246386 -0.23622765 -3 -Lattice="-1.5179083347320557 1.5179083347320557 -1.634319543838501 1.5179083347320557 -1.5179083347320557 -1.634319543838501 -4.77688455581665 -4.77688455581665 1.634319543838501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.46013641357422 pbc="T T T" -Mo -1.55025733 -1.55025733 -1.63432062 -0.23588464 -0.23189102 -0.00710932 -Mo -0.04203930 -0.04203930 -0.00000109 0.23713866 0.23436105 0.00017404 -Au -3.18459058 -3.18459058 -0.00000109 -0.00125401 -0.00247002 0.00693518 -3 -Lattice="1.914595603942871 -1.914595603942871 1.914595603942871 3.2935004234313965 3.2935004234313965 -0.0 -3.2935004234313965 -0.0 3.2935004234313965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.057424545288086 pbc="T T T" -Y 1.73603225 1.55746818 1.73603225 -0.00508210 0.00448629 -0.00188779 -Au 1.59549642 -1.59549642 1.59549642 0.00038783 -0.00474340 0.00345247 -Au 0.49766311 -0.49766311 3.79116344 0.00469428 0.00025712 -0.00156472 -3 -Lattice="-1.8131318092346191 1.8131318092346191 -2.558842897415161 1.813131332397461 -1.813131332397461 -2.5588436126708984 -3.014369010925293 -3.014369487762451 2.5588431358337402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.167781829833984 pbc="T T T" -In -1.20123732 -4.82750034 -0.00000040 0.00937309 -0.00343107 0.00016531 -Au -2.00599527 -2.00599527 0.00000000 -0.01686560 -0.01127069 -0.00007785 -Au -1.00837350 -1.00837290 -2.55884314 0.00749251 0.01470177 -0.00008747 -3 -Lattice="3.0728228092193604 -0.0 0.0 -0.0 3.0728228092193604 0.0 -1.5364114046096802 -1.5364114046096802 5.750572681427002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.122657775878906 pbc="T T T" -Au 1.53641140 1.53641140 5.68504095 -0.00264189 -0.00283424 -0.08563213 -Au 0.00000000 0.00000000 3.89924693 -0.00550960 -0.00407359 0.09368488 -Cl 1.53641140 1.53641140 1.91685748 0.00815147 0.00690785 -0.00805286 -3 -Lattice="3.4955973625183105 -0.0 -0.0 -0.0 3.4955973625183105 -0.0 -1.7477986812591553 -1.7477986812591553 4.026468276977539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.19559383392334 pbc="T T T" -Si 1.74779868 1.74779868 1.34215617 0.00228251 -0.00552774 -0.00034711 -Au 1.74779868 1.74779868 4.02156878 -0.00309683 0.00149855 0.01429845 -Au 0.00000000 0.00000000 2.68921185 0.00081433 0.00402924 -0.01395135 -3 -Lattice="3.669240713119507 -0.0 -0.0 0.0 3.669240713119507 -0.0 -1.8346203565597534 -1.8346203565597534 4.528340816497803" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.768095016479492 pbc="T T T" -Dy 1.83462036 1.83462036 1.50944662 -0.00089779 0.00545358 -0.00343881 -Au 0.00000000 0.00000000 -0.01350841 0.00067962 -0.00517893 0.02542953 -Au 0.00000000 0.00000000 3.03240156 0.00021816 -0.00027464 -0.02199074 -2 -Lattice="3.882824182510376 0.0 0.0 0.0 3.882824182510376 0.0 0.0 0.0 3.882824182510376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.4760029315948486 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00167353 -0.01648364 0.00244082 -Xe 1.94141209 1.94141209 1.94141209 0.00167352 0.01648364 -0.00244082 -3 -Lattice="1.8016934394836426 -1.8016934394836426 1.8016934394836426 3.354877233505249 3.354877233505249 -0.0 -3.354877233505249 0.0 3.354877233505249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.414971351623535 pbc="T T T" -Nd 1.71885705 1.63602006 1.71885705 0.00172680 -0.01825149 -0.00308891 -Au 1.50141168 -1.50141168 1.50141168 -0.00314303 0.01001408 0.00569962 -Au 0.38311866 -0.38311866 3.73799586 0.00141626 0.00823739 -0.00261070 -3 -Lattice="3.2465453147888184 -3.2465453147888184 3.2465453147888184 2.5355684757232666 2.5355684757232666 0.0 -2.5355684757232666 0.0 2.5355684757232666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.085344314575195 pbc="T T T" -Sm 1.14728463 -1.14728463 3.68285322 0.90481126 -0.89843345 0.90324765 -Sm 2.09926081 0.43630773 2.09926081 -0.90453082 0.91612017 -0.90583813 -Au 0.00000000 0.00000000 0.00000000 -0.00028040 -0.01768675 0.00259035 -3 -Lattice="-1.9878830909729004 1.9878830909729004 -2.8108935356140137 1.987882375717163 -1.987882375717163 -2.810894250869751 -5.453845977783203 -5.4538469314575195 2.810894012451172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.167457580566406 pbc="T T T" -K -2.32306027 -2.32305956 -2.81089306 -0.11139748 -0.10962148 -0.00030129 -K -4.94873857 -4.94873762 -2.81089306 0.11107583 0.10944498 0.00693473 -Au -3.63589907 -3.63589907 0.00000080 0.00032159 0.00017650 -0.00663344 -2 -Lattice="3.0468688011169434 -0.0 0.0 -0.0 3.0468688011169434 -0.0 0.0 -0.0 3.0468688011169434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.418558120727539 pbc="T T T" -Cu 1.52343440 1.52343440 1.52343440 0.00025464 -0.00112095 -0.00011875 -Au 0.00000000 0.00000000 0.00000000 -0.00025464 0.00112096 0.00011874 -2 -Lattice="3.579087018966675 -0.0 0.0 -0.0 3.579087018966675 0.0 0.0 0.0 3.579087018966675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.767876625061035 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00336371 -0.00047313 0.00391047 -Au 1.78954351 1.78954351 1.78954351 -0.00336371 0.00047313 -0.00391047 -3 -Lattice="2.7419140338897705 0.0 0.0 -0.0 2.7419140338897705 -0.0 -1.3709570169448853 -1.3709570169448853 5.009192943572998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.837048530578613 pbc="T T T" -Ni 0.00000000 0.00000000 3.20104098 0.00031180 0.00179489 0.11244433 -Ni 1.37095702 1.37095702 1.80815196 0.00117304 -0.00188912 -0.10860465 -Au 0.00000000 0.00000000 0.00000000 -0.00148492 0.00009416 -0.00383969 -2 -Lattice="3.158855676651001 -0.0 0.0 0.0 3.158855676651001 -0.0 0.0 -0.0 3.158855676651001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.45605182647705 pbc="T T T" -Pd 1.57942784 1.57942784 1.57942784 0.00268331 -0.00394333 0.00023943 -Au 0.00000000 0.00000000 0.00000000 -0.00268332 0.00394333 -0.00023941 -3 -Lattice="1.629064679145813 -1.629064679145813 1.629064679145813 3.6234798431396484 3.6234798431396484 -0.0 -3.6234798431396484 -0.0 3.6234798431396484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.033260345458984 pbc="T T T" -K 1.75084877 1.87263227 1.75084877 0.00092564 -0.00450531 0.00140862 -Au 1.35755444 -1.35755336 1.35755444 -0.00112857 0.00184128 0.00016241 -Au 0.14972784 -0.14972670 3.77320766 0.00020295 0.00266403 -0.00157101 -3 -Lattice="2.683689832687378 -2.683689832687378 2.683689832687378 2.2961530685424805 2.2961530685424805 0.0 -2.2961530685424805 -0.0 2.2961530685424805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.066787719726562 pbc="T T T" -B 1.65994799 0.63620514 1.65994799 0.02927891 -0.00832839 -0.00118605 -Au 0.16265063 -0.16265063 0.16265063 0.19246674 -0.20769088 0.20691197 -Au 0.86109221 -0.86109221 3.15724540 -0.22174567 0.21601927 -0.20572585 -2 -Lattice="3.0541207790374756 0.0 0.0 0.0 3.0541207790374756 0.0 0.0 0.0 3.0541207790374756" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.824103355407715 pbc="T T T" -Li 1.52706039 1.52706039 1.52706039 0.00070171 0.00381835 0.00249654 -Au 0.00000000 0.00000000 0.00000000 -0.00070171 -0.00381833 -0.00249656 -3 -Lattice="1.582466721534729 -1.582466721534729 1.582466721534729 3.0736799240112305 3.0736799240112305 0.0 -3.0736799240112305 0.0 3.0736799240112305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.547956466674805 pbc="T T T" -Zn 0.00545965 -0.00545965 3.07913971 0.00065767 0.00381885 -0.00330043 -Zn 1.57700706 1.49667299 1.57700706 0.00274887 -0.00393474 0.00508280 -Au 4.65614700 1.49121332 1.58246672 -0.00340651 0.00011586 -0.00178237 -3 -Lattice="1.6327003240585327 -1.6327003240585327 1.6327003240585327 2.3909757137298584 2.3909757137298584 -0.0 -2.3909757137298584 0.0 2.3909757137298584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.368788719177246 pbc="T T T" -H -0.79699212 0.79699212 1.59398425 0.00287573 -0.00111839 -0.00145201 -H 0.79699171 1.59398401 0.79699230 -0.00492277 -0.00086159 0.00360189 -Au -0.00000019 0.00000019 0.00000039 0.00204705 0.00198004 -0.00214982 -3 -Lattice="3.6545403003692627 -0.0 0.0 -0.0 3.6545403003692627 0.0 -1.8272701501846313 -1.8272701501846313 6.145488262176514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.130764007568359 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00530061 -0.00207263 0.01114060 -I 0.00000000 0.00000000 4.38512659 0.00471185 -0.00036237 -0.01006896 -I 1.82727015 1.82727015 1.76036179 0.00058880 0.00243501 -0.00107154 -3 -Lattice="3.6566221714019775 0.0 0.0 0.0 3.6566221714019775 0.0 -1.8283110857009888 -1.8283110857009888 4.51144552230835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.369112968444824 pbc="T T T" -Er 1.82831109 1.82831109 1.50381529 -0.00309833 -0.00576350 0.00032047 -Au 0.00000000 0.00000000 -0.01000497 0.00081759 0.00602037 -0.11207927 -Au 0.00000000 0.00000000 3.01763558 0.00228075 -0.00025688 0.11175880 -3 -Lattice="-1.7097582817077637 1.7097582817077637 -2.415634870529175 1.7097578048706055 -1.7097578048706055 -2.415635585784912 -3.1169207096099854 -3.1169211864471436 2.415635347366333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.024069786071777 pbc="T T T" -Mg 0.00000000 0.00000000 0.00000000 0.00142510 -0.00212015 0.00009657 -Au -2.10964060 -2.10964060 0.00000000 0.02900108 0.03340745 0.00209194 -Au -1.00728059 -1.00727999 -2.41563535 -0.03042619 -0.03128727 -0.00218852 -3 -Lattice="2.835846424102783 -0.0 0.0 -0.0 2.835846424102783 0.0 -1.4179232120513916 -1.4179232120513916 6.536930561065674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.39995288848877 pbc="T T T" -As 1.41792321 1.41792321 2.17897630 0.00594502 0.00138808 -0.00151613 -Au 1.41792321 1.41792321 6.52513123 -0.00218672 -0.00112843 0.10143910 -Au 0.00000000 0.00000000 4.36975193 -0.00375829 -0.00025965 -0.09992300 -3 -Lattice="2.9323625564575195 0.0 0.0 0.0 2.9323625564575195 0.0 -1.4661812782287598 -1.4661812782287598 4.526949882507324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.784174919128418 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00135805 -0.01950120 -0.00181565 -F 0.00000000 0.00000000 3.28817892 -0.00079411 0.01319531 -0.27062893 -F 1.46618128 1.46618128 1.23877120 0.00215215 0.00630591 0.27244437 -3 -Lattice="3.2662041187286377 -0.0 0.0 -0.0 3.2662041187286377 0.0 -1.6331020593643188 -1.6331020593643188 6.427046775817871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.322526931762695 pbc="T T T" -Sn 0.00000000 0.00000000 4.55176544 -0.00112992 -0.00357750 -0.02487157 -Sn 1.63310206 1.63310206 1.87528121 -0.00251690 -0.00297241 0.02339556 -Au 0.00000000 0.00000000 0.00000000 0.00364683 0.00654991 0.00147601 -2 -Lattice="3.5256335735321045 -0.0 -0.0 0.0 3.5256335735321045 -0.0 -0.0 -0.0 3.5256335735321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.081693649291992 pbc="T T T" -Ho 1.76281679 1.76281679 1.76281679 -0.00908053 0.00686818 -0.00378016 -Au 0.00000000 0.00000000 0.00000000 0.00908050 -0.00686818 0.00378016 -3 -Lattice="3.1437723636627197 -3.1437723636627197 3.1437723636627197 2.928178071975708 2.928177833557129 -1.1600000249245568e-07 -2.928178071975708 -1.1600000249245568e-07 2.928177833557129" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.686644554138184 pbc="T T T" -Tl 0.12356813 2.80460858 3.05174541 0.10844461 -0.10961561 0.10725280 -Tl 0.99622148 -0.99622262 3.92439890 -0.10996148 0.11105505 -0.11277047 -Au 2.02398372 0.90419304 2.02398324 0.00151687 -0.00143945 0.00551768 -3 -Lattice="-2.2546050548553467 2.2546050548553467 -1.6036227941513062 2.2546050548553467 -2.2546050548553467 -1.6036227941513062 -3.3891468048095703 -3.3891468048095703 1.6036227941513062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.442927360534668 pbc="T T T" -Au -2.41299152 -2.41299152 0.00000000 0.33683923 0.34652942 0.00455863 -Au -0.97615528 -0.97615528 -1.60362279 -0.36294010 -0.35703990 0.02804409 -N 0.00000000 0.00000000 0.00000000 0.02610088 0.01051053 -0.03260271 -3 -Lattice="-1.38444185256958 1.38444185256958 -1.9539343118667603 1.3844413757324219 -1.3844413757324219 -1.953934907913208 -4.29263973236084 -4.292640209197998 1.9539345502853394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.772216796875 pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 -0.00002577 -0.00037585 0.00127205 -Au -2.94983697 -2.94983697 0.00000000 0.03779165 0.03881729 0.00082775 -Au -1.34280288 -1.34280252 -1.95393455 -0.03776590 -0.03844145 -0.00209983 -2 -Lattice="-1.6527502536773682 1.6527502536773682 -1.3505171537399292 1.6527502536773682 -1.6527502536773682 -1.3505171537399292 -5.315278053283691 -5.315278053283691 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4133028984069824 pbc="T T T" -Au -2.65763950 -2.65763950 -1.35051680 -0.00229806 0.00797625 -0.00174071 -Ne -0.00000035 -0.00000035 0.00000027 0.00229806 -0.00797625 0.00174070 -3 -Lattice="3.6631457805633545 0.0 0.0 0.0 3.6631457805633545 0.0 -1.8315728902816772 -1.8315728902816772 4.7760820388793945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.4253511428833 pbc="T T T" -Au 1.83157289 1.83157289 4.36130524 -0.00494437 -0.00382479 0.25810888 -Au 0.00000000 0.00000000 3.59883237 0.00082370 0.00137060 -0.26443642 -Br 1.83157289 1.83157289 1.59202778 0.00412068 0.00245421 0.00632755 -3 -Lattice="1.7491077184677124 -1.7491077184677124 1.7491077184677124 3.257132053375244 3.257132053375244 0.0 -3.257132053375244 -0.0 3.257132053375244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.018431663513184 pbc="T T T" -In 1.66874683 1.58838511 1.66874683 0.00712129 -0.00293382 -0.00292843 -Au 1.75894570 -1.75894570 1.75894570 -0.05654716 0.05169148 -0.04831250 -Au 0.07052388 -0.07052388 3.32765579 0.04942588 -0.04875764 0.05124092 -3 -Lattice="-3.212010383605957 3.212010383605957 -1.4991707801818848 3.212010383605957 -3.212010383605957 -1.4991707801818848 -3.6968953609466553 -3.6968953609466553 1.4991707801818848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.403606414794922 pbc="T T T" -Au -2.46459699 -2.46459699 0.00000000 -0.02720225 0.00491886 -0.01792359 -O -1.59125876 -1.59125876 -1.49917078 0.03259832 0.02378392 0.00338103 -O -3.33793521 -3.33793521 -1.49917078 -0.00539613 -0.02870286 0.01454259 -3 -Lattice="1.5955102443695068 -1.5955102443695068 1.5955102443695068 3.436094284057617 3.436094284057617 0.0 -3.436094284057617 0.0 3.436094284057617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.558221817016602 pbc="T T T" -Nd -0.34770358 0.34770358 3.08839202 0.00503127 -0.00947678 -0.01566200 -Nd 1.94321311 1.49288130 1.94321430 -0.00962718 -0.00189209 0.01109057 -Au -0.00000039 0.00000039 0.00000078 0.00459590 0.01136889 0.00457140 -3 -Lattice="3.884073257446289 0.0 0.0 -0.0 3.884073257446289 -0.0 -1.9420366287231445 -1.9420366287231445 4.4272050857543945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.458602905273438 pbc="T T T" -Tb 0.00000000 0.00000000 3.14482856 -0.00163272 -0.00057532 0.03305289 -Tb 1.94203663 1.94203663 1.28237665 -0.00845360 0.00394645 -0.03776467 -Au 0.00000000 0.00000000 0.00000000 0.01008633 -0.00337114 0.00471177 -3 -Lattice="3.7937302589416504 -6.450000000768341e-07 -2.5800000003073364e-06 -6.450000000768341e-07 3.7937302589416504 -2.5800000003073364e-06 -1.8968627452850342 -1.8968627452850342 4.798268795013428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.015809535980225 pbc="T T T" -Na 0.00000141 0.00000141 3.33238363 0.00134106 0.00192612 0.01626408 -Na 1.89686537 1.89686537 1.46588004 0.00005889 0.00195814 -0.01335956 -Au 3.79372954 3.79372954 -0.00000516 -0.00139994 -0.00388427 -0.00290450 -3 -Lattice="1.9378979206085205 -1.9378979206085205 1.9378979206085205 2.6110808849334717 2.6110808849334717 -0.0 -2.6110808849334717 -0.0 2.6110808849334717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.475872039794922 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00876439 -0.00571627 -0.01301636 -F 0.64859772 -0.64859772 3.25967860 -0.16849354 0.17670296 -0.15592608 -F 1.28930020 1.32178068 1.28930020 0.17725794 -0.17098670 0.16894244 -3 -Lattice="3.6761832237243652 -0.0 -0.0 -0.0 3.6761832237243652 0.0 -1.8380916118621826 -1.8380916118621826 4.532814025878906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.790003776550293 pbc="T T T" -Tb 1.83809161 1.83809161 1.51093769 -0.01055021 0.01554073 0.02100487 -Au 0.00000000 0.00000000 -0.01169315 0.00657457 -0.00777489 -0.05511932 -Au 0.00000000 0.00000000 3.03356838 0.00397566 -0.00776585 0.03411449 -3 -Lattice="2.9336206912994385 -2.9336206912994385 2.9336206912994385 2.9416022300720215 2.9416022300720215 -0.0 -2.9416022300720215 0.0 2.9416022300720215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.973316192626953 pbc="T T T" -Te 1.10272348 -1.10272348 4.04432583 -0.02614263 0.02802868 -0.02913516 -Te 1.83089709 1.11070514 1.83089709 0.02166276 -0.01506457 0.01693250 -Au 0.00000000 0.00000000 0.00000000 0.00447985 -0.01296412 0.01220265 -3 -Lattice="-2.2789056301116943 2.2789056301116943 -2.005706548690796 2.2789056301116943 -2.2789056301116943 -2.005706548690796 -4.389052867889404 -4.389052867889404 2.005706548690796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.4459228515625 pbc="T T T" -Te -1.64866698 -1.64866698 -2.00570488 0.00464185 0.00349826 -0.00217377 -Te -4.20340633 -4.20340633 -2.00570488 -0.00193773 -0.00204857 -0.00134111 -Au -2.92603660 -2.92603660 0.00000161 -0.00270411 -0.00144971 0.00351490 -3 -Lattice="-2.400576114654541 2.400576114654541 -1.8721528053283691 2.400576114654541 -2.400576114654541 -1.8721528053283691 -4.249622821807861 -4.249622821807861 1.8721528053283691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.545125961303711 pbc="T T T" -Au -2.77183509 -2.77183509 0.00000000 0.16383645 0.16720574 -0.00070547 -Au -1.47778773 -1.47778773 -1.87215281 -0.17997009 -0.17842481 0.00975532 -I 0.00000000 0.00000000 0.00000000 0.01613365 0.01121906 -0.00904985 -3 -Lattice="-1.5080879926681519 1.5080879926681519 -1.8221802711486816 1.5080879926681519 -1.5080879926681519 -1.8221802711486816 -4.694014549255371 -4.694014549255371 1.8221802711486816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.616527557373047 pbc="T T T" -Ta -1.56723833 -1.56723833 -1.82217968 -0.24544977 -0.24294136 -0.00118108 -Ta 0.00256764 0.00256764 0.00000056 0.24887022 0.24913137 -0.00061162 -Au -3.12934279 -3.12934279 0.00000056 -0.00342041 -0.00619007 0.00179270 -3 -Lattice="3.2111666202545166 0.0 -0.0 0.0 3.2111666202545166 -0.0 -1.6055833101272583 -1.6055833101272583 5.771195888519287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.635835647583008 pbc="T T T" -Hf 0.00000000 0.00000000 3.90266061 -0.00641934 0.00147413 -0.00395095 -Hf 1.60558331 1.60558331 1.86853552 0.00676225 0.00783820 0.02753240 -Au 0.00000000 0.00000000 0.00000000 -0.00034291 -0.00931234 -0.02358141 -3 -Lattice="-1.6320840120315552 1.6320840120315552 -2.3083224296569824 1.632083535194397 -1.632083535194397 -2.3083231449127197 -4.075545310974121 -4.075545787811279 2.3083229064941406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.457590103149414 pbc="T T T" -Zr -1.41506147 -1.41506088 -2.30832219 0.15972197 0.15436018 0.00667498 -Zr -4.01899958 -4.01899910 -2.30832219 -0.15184134 -0.15672529 -0.01296208 -Au -2.71703029 -2.71703029 0.00000065 -0.00788063 0.00236511 0.00628710 -3 -Lattice="3.237372636795044 -0.0 0.0 -0.0 3.237372636795044 0.0 -1.618686318397522 -1.618686318397522 4.279318332672119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.938159942626953 pbc="T T T" -Li 0.00000000 0.00000000 2.93799043 0.00058226 0.00172572 -0.06800190 -Li 1.61868632 1.61868632 1.34132791 0.00085171 0.00260641 0.06916283 -Au 0.00000000 0.00000000 0.00000000 -0.00143398 -0.00433210 -0.00116099 -3 -Lattice="3.382685661315918 -0.0 0.0 0.0 3.382685661315918 0.0 -1.691342830657959 -1.691342830657959 4.414029598236084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.38082218170166 pbc="T T T" -Ag 0.00000000 0.00000000 2.94273162 0.00002797 -0.00019628 -0.06274124 -Ag 1.69134283 1.69134283 1.47129822 -0.00097821 0.00013933 0.06452119 -Au 0.00000000 0.00000000 0.00000000 0.00095024 0.00005697 -0.00177990 -3 -Lattice="-1.52113676071167 1.52113676071167 -2.118313789367676 1.5211362838745117 -1.5211362838745117 -2.118314504623413 -4.6151885986328125 -4.615189075469971 2.118314266204834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.973773956298828 pbc="T T T" -Hg -3.13820481 -3.13820481 0.00000000 -0.06130625 -0.06308714 -0.00012124 -Hg -1.47698438 -1.47698390 -2.11831427 0.06415411 0.06165379 0.00189303 -Au 0.00000000 0.00000000 0.00000000 -0.00284789 0.00143337 -0.00177179 -2 -Lattice="-1.4629524946212769 1.4629524946212769 -2.0689265727996826 1.4629520177841187 -1.4629520177841187 -2.06892728805542 -2.0689268112182617 -2.0689268112182617 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.241896629333496 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 -0.00761685 -0.00715703 0.00390964 -Au -1.03446364 -1.03446317 -2.06892681 0.00761684 0.00715703 -0.00390965 -3 -Lattice="-1.7351206541061401 1.7351206541061401 -2.435925006866455 1.735120177268982 -1.735120177268982 -2.4359257221221924 -2.972486972808838 -2.972487449645996 2.4359254837036133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.501459121704102 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 0.00437032 0.00257816 0.00099258 -Au -1.99673462 -1.99673462 0.00000000 -0.03950996 -0.03947135 0.00081911 -Au -0.97575289 -0.97575235 -2.43592548 0.03513966 0.03689322 -0.00181169 -3 -Lattice="2.1764330863952637 -2.1764330863952637 2.1764330863952637 2.340230703353882 2.340230703353882 -0.0 -2.340230703353882 -0.0 2.340230703353882" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.074847221374512 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00360186 0.02097305 0.00105713 -O 0.90196025 -0.90196025 3.24219108 0.04954261 -0.06818464 0.05619341 -O 1.27447295 1.06575787 1.27447295 -0.05314447 0.04721162 -0.05725059 -3 -Lattice="3.4035048484802246 0.0 -0.0 0.0 3.4035048484802246 0.0 -1.7017524242401123 -1.7017524242401123 5.095186710357666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.59480094909668 pbc="T T T" -Nd 0.00000000 0.00000000 3.11559391 0.00004438 0.00304471 1.03796864 -Nd 1.70175242 1.70175242 1.97959304 -0.00417034 -0.00137812 -1.04142749 -Au 0.00000000 0.00000000 0.00000000 0.00412597 -0.00166658 0.00345894 -3 -Lattice="3.4072084426879883 -0.0 0.0 0.0 3.4072084426879883 -0.0 -1.7036042213439941 -1.7036042213439941 4.373107433319092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45240020751953 pbc="T T T" -Ta 1.70360422 1.70360422 1.45770180 0.00468562 -0.00973852 -0.00388234 -Au 1.70360422 1.70360422 4.35386515 -0.00808121 -0.00036333 0.28872472 -Au 0.00000000 0.00000000 2.93464613 0.00339570 0.01010185 -0.28484240 -3 -Lattice="2.788604259490967 0.0 -0.0 -0.0 2.788604259490967 -0.0 -1.3943021297454834 -1.3943021297454834 4.377302646636963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.686931610107422 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.01404400 -0.00735167 -0.00964508 -O 0.00000000 0.00000000 3.19304395 0.00301007 0.00843653 -0.44363737 -O 1.39430213 1.39430213 1.18425882 -0.01705396 -0.00108501 0.45328242 -2 -Lattice="3.3536367416381836 0.0 0.0 0.0 3.3536367416381836 0.0 0.0 0.0 3.3536367416381836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.363463401794434 pbc="T T T" -Sc 1.67681837 1.67681837 1.67681837 0.00141699 0.00545385 -0.00068902 -Au 0.00000000 0.00000000 0.00000000 -0.00141698 -0.00545385 0.00068902 -3 -Lattice="1.5271328687667847 -1.5271328687667847 1.5271328687667847 3.2424354553222656 3.2424354553222656 -0.0 -3.2424354553222656 0.0 3.2424354553222656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.768524169921875 pbc="T T T" -W -0.09003813 0.09003813 3.15239787 0.25629789 -0.24224339 0.25983435 -W 1.61717069 1.62526476 1.61717117 -0.25250319 0.23467246 -0.25027144 -Au -0.00000018 0.00000018 0.00000035 -0.00379470 0.00757104 -0.00956285 -3 -Lattice="-2.146533727645874 2.146533727645874 -1.572535753250122 2.146533727645874 -2.146533727645874 -1.572535753250122 -3.5822067260742188 -3.5822067260742188 1.572535753250122" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.728167533874512 pbc="T T T" -B 0.00000000 0.00000000 0.00000000 0.00241539 0.01612923 -0.02511254 -Au -2.58860707 -2.58860707 0.00000000 0.16147590 0.15923256 0.01744880 -Au -0.99359953 -0.99359953 -1.57253575 -0.16389120 -0.17536193 0.00766372 -3 -Lattice="1.6180323362350464 -1.6180323362350464 1.6180323362350464 3.4049034118652344 3.4049034118652344 -0.0 -3.4049034118652344 -0.0 3.4049034118652344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.079230308532715 pbc="T T T" -Au 0.53934443 -0.53934443 0.53934443 -0.00509374 -0.00514419 -0.00012408 -Au -0.59562337 0.59562337 2.80927992 -0.00381580 -0.00154477 0.00289442 -Se 1.67431223 1.73059118 1.67431223 0.00890955 0.00668896 -0.00277032 -3 -Lattice="3.263282537460327 -0.0 -0.0 -0.0 3.263282537460327 0.0 -1.6316412687301636 -1.6316412687301636 5.76658821105957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.45572280883789 pbc="T T T" -Zr 0.00000000 0.00000000 3.92367363 -0.00718142 -0.00712161 -0.21236239 -Zr 1.63164127 1.63164127 1.84291446 0.00907299 0.00970019 0.22412659 -Au 0.00000000 3.26328254 0.00000000 -0.00189156 -0.00257857 -0.01176418 -2 -Lattice="-1.6392755508422852 1.6392755508422852 -2.3182928562164307 1.6392760276794434 -1.6392760276794434 -2.3182921409606934 -2.7960240840911865 -2.7960240840911865 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.077592849731445 pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 0.00701701 0.00724601 0.00077200 -Au -1.39801180 -1.39801228 -2.31829262 -0.00701701 -0.00724601 -0.00077200 -3 -Lattice="1.5472873449325562 -1.5472873449325562 1.5472873449325562 3.086961507797241 3.086961507797241 0.0 -3.086961507797241 -0.0 3.086961507797241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.527027130126953 pbc="T T T" -Ru -0.25534290 0.25534290 2.83161783 0.00440197 0.01434804 0.00048087 -Ru 1.80263150 1.28433013 1.80263066 -0.00018850 -0.00422302 -0.01020081 -Au 0.00000063 -0.00000063 -0.00000018 -0.00421345 -0.01012504 0.00971992 -3 -Lattice="3.6229500770568848 0.0 -0.0 -0.0 3.6229500770568848 0.0 -1.8114750385284424 -1.8114750385284424 4.838950157165527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.424483299255371 pbc="T T T" -Na 1.81147504 1.81147504 1.61298418 -0.00044798 -0.00057002 -0.00159802 -Au 1.81147504 1.81147504 4.46337986 -0.00306858 -0.00197565 0.00351480 -Au 0.00000000 0.00000000 3.60153890 0.00351657 0.00254566 -0.00191672 -2 -Lattice="-2.3944711685180664 2.3944711685180664 -1.479932188987732 2.3944711685180664 -2.3944711685180664 -1.479932188987732 -2.0929739475250244 -2.0929739475250244 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.379423141479492 pbc="T T T" -Au -1.04648733 -1.04648733 -1.47993326 -0.03084645 -0.00906855 0.00608534 -N -0.00000038 -0.00000038 -0.00000113 0.03084649 0.00906852 -0.00608530 -3 -Lattice="-2.240933656692505 2.240933656692505 -1.8446965217590332 2.240933656692505 -2.240933656692505 -1.8446965217590332 -7.339686393737793 -7.339686393737793 1.8446965217590332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.100731372833252 pbc="T T T" -Au -4.89312363 -4.89312363 0.00000000 -0.00618120 -0.00386840 0.00147991 -Xe -2.64750051 -2.64750051 -1.84469652 -0.17391819 -0.17367676 0.00017661 -Xe -7.13874674 -7.13874674 -1.84469652 0.18009941 0.17754516 -0.00165650 -3 -Lattice="3.4571194648742676 -0.0 0.0 -0.0 3.4571194648742676 0.0 -1.7285597324371338 -1.7285597324371338 6.15133810043335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.895283699035645 pbc="T T T" -Tl 0.00000000 0.00000000 0.23796488 -0.00056388 -0.00016427 0.04039659 -Tl 0.00000000 0.00000000 3.86292768 -0.00156024 0.00060929 -0.04692331 -Au 1.72855973 1.72855973 2.05044627 0.00212412 -0.00044502 0.00652675 -3 -Lattice="1.6222875118255615 -1.6222875118255615 1.6222875118255615 3.505826473236084 3.505826473236084 -0.0 -3.505826473236084 -0.0 3.505826473236084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.821670532226562 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00643413 0.00270149 -0.00248893 -Se -1.16860878 1.16860878 2.33721757 0.00285615 0.00292178 -0.00007160 -Se 1.16860878 2.33721757 1.16860878 -0.00929028 -0.00562326 0.00256055 -2 -Lattice="-1.6208233833312988 1.6208233833312988 -1.4168319702148438 1.6208233833312988 -1.6208233833312988 -1.4168319702148438 -3.44655179977417 -3.44655179977417 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.891765594482422 pbc="T T T" -Re 0.00000000 0.00000000 0.00000000 0.00519675 0.00179987 -0.00859523 -Au -1.72327590 -1.72327590 -1.41683209 -0.00519678 -0.00179988 0.00859505 -3 -Lattice="-1.7704379558563232 1.7704379558563232 -2.5034584999084473 1.770437479019165 -1.770437479019165 -2.5034594535827637 -3.0814387798309326 -3.081439256668091 2.5034589767456055" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.399517059326172 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 0.00323972 0.00996944 0.00365823 -Au -2.04437995 -2.04437995 0.00000000 -0.01427284 -0.02081101 0.00118028 -Au -1.03705931 -1.03705871 -2.50345898 0.01103316 0.01084157 -0.00483849 -3 -Lattice="-1.4511010646820068 1.4511010646820068 -2.0590322017669678 1.4511005878448486 -1.4511005878448486 -2.059032678604126 -4.0989580154418945 -4.098958492279053 2.059032440185547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.539908409118652 pbc="T T T" -Al -1.40495837 -1.40495789 -2.05903172 0.08667469 0.08019850 -0.00156673 -Al -4.06031799 -4.06031752 -2.05903172 -0.08357780 -0.09002553 0.00206470 -Au -2.73263812 -2.73263812 0.00000058 -0.00309687 0.00982707 -0.00049797 -2 -Lattice="2.9845082759857178 -0.0 -0.0 -0.0 2.9845082759857178 -0.0 -0.0 -0.0 2.9845082759857178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.194133281707764 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00947862 -0.00728320 -0.00369577 -F 1.49225414 1.49225414 1.49225414 -0.00947865 0.00728315 0.00369580 -3 -Lattice="3.621090888977051 -0.0 -0.0 0.0 3.621090888977051 -0.0 -1.8105454444885254 -1.8105454444885254 4.264191627502441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.171045303344727 pbc="T T T" -In 1.81054544 1.81054544 1.42139745 0.00509974 -0.00292526 0.00049454 -Au 1.81054544 1.81054544 4.26141119 -0.00359536 0.00096746 0.00558244 -Au 0.00000000 0.00000000 2.84557533 -0.00150438 0.00195780 -0.00607700 -2 -Lattice="-2.009446859359741 2.009446859359741 -2.8417861461639404 2.009446382522583 -2.009446382522583 -2.8417868614196777 -2.8417866230010986 -2.8417866230010986 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.069277286529541 pbc="T T T" -Rb 0.00000000 0.00000000 0.00000000 0.00162318 -0.00062074 -0.00001934 -Au -1.42089367 -1.42089295 -2.84178638 -0.00162318 0.00062075 0.00001934 -3 -Lattice="3.540925979614258 0.0 0.0 -0.0 3.540925979614258 0.0 -1.770462989807129 -1.770462989807129 4.357800006866455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.40156364440918 pbc="T T T" -Zr 1.77046299 1.77046299 1.45260012 -0.00450187 0.00314647 0.00605147 -Au 1.77046299 1.77046299 4.34388399 0.00069079 -0.00030510 0.01831473 -Au 0.00000000 0.00000000 2.91911650 0.00381109 -0.00284136 -0.02436619 -3 -Lattice="1.6116102933883667 -1.6116102933883667 1.6116102933883667 3.2274796962738037 3.2274796962738037 -0.0 -3.2274796962738037 -0.0 3.2274796962738037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.372125625610352 pbc="T T T" -Ag -0.00509163 0.00509163 3.22238803 -0.00847479 0.00530485 -0.00692561 -Ag 1.61670196 1.61077774 1.61670196 0.00507927 -0.00709616 0.00962406 -Au 0.00000000 0.00000000 0.00000000 0.00339552 0.00179132 -0.00269845 -3 -Lattice="-2.445629835128784 2.445629835128784 -1.851623296737671 2.445629835128784 -2.445629835128784 -1.851623296737671 -3.94928240776062 -3.94928240776062 1.851623296737671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.07406234741211 pbc="T T T" -Au -2.63285351 -2.63285351 0.00000000 0.00549243 0.02195554 0.00321958 -Se -1.48364854 -1.48364854 -1.85162330 0.11343133 0.10487315 0.00066568 -Se -3.78205872 -3.78205872 -1.85162330 -0.11892375 -0.12682864 -0.00388527 -3 -Lattice="-1.7400156259536743 1.7400156259536743 -2.4604413509368896 1.7400150299072266 -1.7400150299072266 -2.460442066192627 -3.468883514404297 -3.468883991241455 2.460441827774048" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.439955711364746 pbc="T T T" -Gd -1.03867185 -1.03867126 -2.46044111 -0.13404423 -0.13661325 -0.00996766 -Gd -3.58650661 -3.58650613 -2.46044111 0.15208299 0.15085980 -0.00691376 -Au -2.31258893 -2.31258893 0.00000070 -0.01803877 -0.01424654 0.01688142 -3 -Lattice="1.8742765188217163 -1.8742765188217163 1.8742765188217163 3.2663018703460693 3.2663018703460693 -0.0 -3.2663018703460693 -0.0 3.2663018703460693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.357292175292969 pbc="T T T" -Dy -0.14746341 0.14746341 3.11883807 -0.00343841 -0.00668756 -0.02755643 -Dy 2.02174020 1.24456155 2.02173972 0.00959514 -0.00746005 0.01402410 -Au 0.00000013 3.26630163 3.26630163 -0.00615672 0.01414762 0.01353232 -3 -Lattice="-1.6707473993301392 1.6707473993301392 -2.363056182861328 1.670746922492981 -1.670746922492981 -2.3630568981170654 -3.613409996032715 -3.613410472869873 2.3630564212799072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.213205337524414 pbc="T T T" -Pm -0.98578584 -0.98578531 -2.36305594 -0.44559312 -0.45561293 -0.01167198 -Pm -3.83209610 -3.83209562 -2.36305594 0.46345830 0.47975835 0.01220982 -Au -2.40894079 -2.40894079 0.00000067 -0.01786521 -0.02414540 -0.00053784 -3 -Lattice="2.862265110015869 -2.862265110015869 2.862265110015869 2.898284912109375 2.898284912109375 0.0 -2.898284912109375 0.0 2.898284912109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.86450481414795 pbc="T T T" -Sb 1.03456891 -1.03456891 3.93285179 -0.02070349 0.02267043 -0.02092913 -Sb 1.82769752 1.07058728 1.82769561 0.01517567 -0.01868817 0.01954373 -Au 0.00000066 2.89828420 2.89828348 0.00552782 -0.00398230 0.00138542 -3 -Lattice="-1.5199874639511108 1.5199874639511108 -2.1503140926361084 1.5199869871139526 -1.5199869871139526 -2.1503148078918457 -3.0375494956970215 -3.0375499725341797 2.1503143310546875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.822440147399902 pbc="T T T" -Cu -0.94435775 -0.94435728 -2.15031385 0.02003458 0.01687028 -0.00162722 -Cu -0.06815972 -0.06815972 0.00000061 -0.01207098 -0.01388884 -0.00013885 -Au -2.02503347 -2.02503347 0.00000061 -0.00796363 -0.00298146 0.00176609 -3 -Lattice="3.506337881088257 -0.0 0.0 -0.0 3.506337881088257 0.0 -1.7531689405441284 -1.7531689405441284 5.114893913269043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.573749542236328 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00376196 0.00223106 0.00915527 -Au 0.00000000 0.00000000 3.22513938 -0.00534256 -0.00351591 0.01187728 -Au 1.75316894 1.75316894 1.88975441 0.00158060 0.00128485 -0.02103254 -3 -Lattice="3.417802333831787 0.0 0.0 0.0 3.417802333831787 0.0 -1.7089011669158936 -1.7089011669158936 4.407567501068115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.026971817016602 pbc="T T T" -Mg 1.70890117 1.70890117 1.46918964 -0.00273797 -0.00101313 -0.00078059 -Au 0.00000000 0.00000000 0.04483810 -0.00097035 -0.00109852 -0.04586887 -Au 0.00000000 0.00000000 2.89354134 0.00370832 0.00211164 0.04664946 -2 -Lattice="-1.875527024269104 1.875527024269104 -2.652395486831665 1.8755264282226562 -1.8755264282226562 -2.6523962020874023 -2.652395248413086 -2.652395248413086 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.025412559509277 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 0.00579453 -0.00441727 -0.00086756 -Au -1.32619798 -1.32619739 -2.65239573 -0.00579451 0.00441727 0.00086756 -3 -Lattice="-1.8456439971923828 1.845646858215332 -2.5776073932647705 1.8456463813781738 -1.845643401145935 -2.577608346939087 -3.1029796600341797 -3.102980136871338 2.5776054859161377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.056041717529297 pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 0.01430931 0.00741733 -0.00022481 -Au -2.02818871 -2.02818871 -0.00000165 -0.05465388 -0.04987947 0.00015208 -Au -1.07478845 -1.07478797 -2.57760882 0.04034456 0.04246215 0.00007273 -3 -Lattice="1.5447598695755005 -1.5447598695755005 1.5447598695755005 3.246417760848999 3.246417760848999 -0.0 -3.246417760848999 -0.0 3.246417760848999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40728187561035 pbc="T T T" -Mo 1.59705913 1.64935756 1.59705913 -0.00263187 0.00156799 -0.00225851 -Au 1.28729975 -1.28730083 1.28729975 -0.00613651 -0.00428182 0.00673860 -Au 0.20516053 -0.20516160 3.45157838 0.00876836 0.00271386 -0.00448011 -3 -Lattice="3.1117541790008545 -3.1117541790008545 3.1117541790008545 2.5882654190063477 2.5882654190063477 -0.0 -2.5882654190063477 -0.0 2.5882654190063477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.250215530395508 pbc="T T T" -Eu 1.04492450 -1.04492450 3.63318992 0.39593250 -0.38562915 0.36575010 -Eu 2.06682968 0.52143586 2.06682968 -0.38553515 0.38373512 -0.36904463 -Au 0.00000000 0.00000000 0.00000000 -0.01039733 0.00189401 0.00329445 -3 -Lattice="-1.7534464597702026 1.7534464597702026 -2.472783088684082 1.7534459829330444 -1.7534459829330444 -2.4727838039398193 -3.6230945587158203 -3.6230952739715576 2.472783327102661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.572281837463379 pbc="T T T" -Pb -2.41539717 -2.41539717 0.00000000 0.01048220 0.00712593 0.00351642 -Au -1.08065259 -1.08065212 -2.47278333 0.00199075 0.00446365 0.00108739 -Au -0.12704688 -0.12704688 0.00000000 -0.01247295 -0.01158958 -0.00460382 -3 -Lattice="3.014859199523926 0.0 0.0 -0.0 3.014859199523926 0.0 -1.507429599761963 -1.507429599761963 5.955181121826172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.169831275939941 pbc="T T T" -Ge 0.00000000 0.00000000 4.09550667 -0.00011818 0.00283932 0.01070669 -Ge 1.50742960 1.50742960 1.85967445 -0.00069483 0.00129919 -0.01048800 -Au 0.00000000 0.00000000 0.00000000 0.00081302 -0.00413851 -0.00021870 -3 -Lattice="5.105100154876709 -5.105100154876709 5.105100154876709 3.895634174346924 3.895634174346924 0.0 -3.895634174346924 0.0 3.895634174346924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.230536937713623 pbc="T T T" -Cs 2.96777439 -2.96777439 6.86340857 0.10996395 -0.10688895 0.09105241 -Cs 2.13732576 1.75830853 2.13732576 -0.10222648 0.10883550 -0.10478188 -Au 0.00000000 0.00000000 0.00000000 -0.00773748 -0.00194655 0.01372944 -3 -Lattice="1.660510540008545 -1.660510540008545 1.660510540008545 3.1036927700042725 3.1036927700042725 -0.0 -3.1036927700042725 -0.0 3.1036927700042725" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.882064819335938 pbc="T T T" -Zn 1.58806837 1.51562536 1.58806837 0.00240495 0.00820264 -0.00012504 -Au 3.21072912 2.99665737 0.10703635 -0.02753045 0.01989481 -0.02462399 -Au -0.03459248 0.03459334 3.06910038 0.02512550 -0.02809745 0.02474904 -3 -Lattice="3.700404644012451 -0.0 0.0 0.0 3.700404644012451 -0.0 -1.8502023220062256 -1.8502023220062256 4.588793754577637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.394708633422852 pbc="T T T" -Nd 1.85020232 1.85020232 1.52959764 -0.00407657 -0.00389116 0.00231834 -Au 1.85020232 1.85020232 4.56434488 0.00264998 0.00205204 -0.11737006 -Au 0.00000000 0.00000000 3.08364439 0.00142657 0.00183913 0.11505172 -2 -Lattice="3.55195951461792 -0.0 -0.0 0.0 3.55195951461792 0.0 -0.0 0.0 3.55195951461792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.964555740356445 pbc="T T T" -Eu 1.77597976 1.77597976 1.77597976 0.00255297 0.00773610 -0.00153462 -Au 0.00000000 0.00000000 0.00000000 -0.00255296 -0.00773610 0.00153461 -3 -Lattice="-1.6739188432693481 1.6739188432693481 -1.3940507173538208 1.6739188432693481 -1.6739188432693481 -1.3940507173538208 -5.124526023864746 -5.124526023864746 1.3940507173538208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.14809799194336 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 -0.00845634 0.00080657 -0.01365233 -Au -3.45041490 -3.45041490 0.00000000 0.05415601 0.04578803 0.00951985 -Au -1.67411089 -1.67411089 -1.39405072 -0.04569969 -0.04659457 0.00413245 -3 -Lattice="3.471797227859497 -3.471797227859497 3.471797227859497 3.639784097671509 3.639784097671509 0.0 -3.639784097671509 -0.0 3.639784097671509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2394251823425293 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.01126817 -0.01386420 -0.00077692 -Xe 1.37372971 -1.37372971 5.01351404 0.01502267 -0.00284912 0.01318218 -Xe 2.09806752 1.54171669 2.09806752 -0.00375448 0.01671334 -0.01240525 -3 -Lattice="3.5887837409973145 0.0 -0.0 0.0 3.5887837409973145 0.0 -1.7943918704986572 -1.7943918704986572 4.4307379722595215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.834054470062256 pbc="T T T" -Cd 0.00000000 0.00000000 2.98029041 0.00344531 0.00032175 0.09627963 -Cd 1.79439187 1.79439187 1.45044780 0.00246555 -0.00044312 -0.09719955 -Au 1.79439187 1.79439187 4.43073797 -0.00591086 0.00012136 0.00091990 -3 -Lattice="-1.9442739486694336 1.9442739486694336 -1.440260887145996 1.9442739486694336 -1.9442739486694336 -1.440260887145996 -4.634726524353027 -4.634726524353027 1.440260887145996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.167908668518066 pbc="T T T" -Au -3.13873386 -3.13873386 0.00000000 0.09964740 0.09887150 0.00206824 -Au -1.49599254 -1.49599254 -1.44026089 -0.10135707 -0.09663066 0.00386758 -S 0.00000000 0.00000000 0.00000000 0.00170974 -0.00224090 -0.00593580 -3 -Lattice="1.5208401679992676 -1.5208401679992676 1.5208401679992676 3.251274347305298 3.251274347305298 0.0 -3.251274347305298 0.0 3.251274347305298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.48334312438965 pbc="T T T" -Tc 1.59070468 1.66056848 1.59070468 0.00056026 0.00087934 0.00536094 -Au 1.26736665 -1.26736772 1.26736665 -0.00446339 -0.00296195 0.00059975 -Au 0.18360862 -0.18360966 3.43488288 0.00390306 0.00208268 -0.00596070 -3 -Lattice="-2.4787497520446777 2.4787497520446777 -1.8231356143951416 2.4787497520446777 -2.4787497520446777 -1.8231356143951416 -4.112565517425537 -4.112565517425537 1.8231356143951416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.383119583129883 pbc="T T T" -Au -2.74171090 -2.74171090 0.00000000 0.00493128 0.00657813 0.00437836 -Cl -1.62177479 -1.62177479 -1.82313561 -0.06337101 -0.06264193 -0.00191115 -Cl -3.86164713 -3.86164713 -1.82313561 0.05843975 0.05606379 -0.00246721 -3 -Lattice="3.6130435466766357 -0.0 0.0 -0.0 3.6130435466766357 0.0 -1.8065217733383179 -1.8065217733383179 3.8326992988586426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.421256065368652 pbc="T T T" -Al 0.00000000 0.00000000 2.57349443 -0.00007086 -0.00049420 -0.40260577 -Al 1.80652177 1.80652177 1.25920498 -0.00430172 -0.00825175 0.41203439 -Au 1.80652177 1.80652177 3.83269930 0.00437262 0.00874595 -0.00942861 -3 -Lattice="4.740320682525635 -9.999999717180685e-10 -3.999999886872274e-09 -9.999999717180685e-10 4.740320682525635 -3.999999886872274e-09 -2.3701603412628174 -2.3701603412628174 3.3586583137512207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.3541202545166 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.01454829 -0.00531302 0.00023854 -N 0.00000000 0.00000000 2.80538034 -0.00857538 0.00275913 -0.74495679 -N 2.37016034 2.37016034 0.55327809 -0.00597291 0.00255388 0.74471831 -3 -Lattice="1.5857747793197632 -1.5857747793197632 1.5857747793197632 3.1421918869018555 3.1421918869018555 -0.0 -3.1421918869018555 -0.0 3.1421918869018555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.846827507019043 pbc="T T T" -Li 1.57598913 1.56620276 1.57598913 -0.00203014 -0.00005064 0.00340617 -Au 0.08856985 -0.08856985 0.08856985 -0.00948089 0.00740880 -0.00877901 -Au -0.07878345 0.07878345 3.06340861 0.01151102 -0.00735816 0.00537284 -3 -Lattice="-1.4485273361206055 1.4485273361206055 -2.0542612075805664 1.4485268592834473 -1.4485268592834473 -2.0542619228363037 -3.517291307449341 -3.517291784286499 2.0542614459991455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.32142448425293 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 -0.00474885 -0.00866109 0.00750947 -Au -2.51456356 -2.51456356 0.00000000 0.02706304 0.02999621 -0.00223622 -Au -1.00272810 -1.00272763 -2.05426145 -0.02231420 -0.02133516 -0.00527323 -2 -Lattice="3.50929594039917 0.0 0.0 0.0 3.50929594039917 0.0 0.0 0.0 3.50929594039917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.229541301727295 pbc="T T T" -Yb 1.75464797 1.75464797 1.75464797 -0.00847519 0.00544297 -0.01180897 -Au 0.00000000 0.00000000 0.00000000 0.00847518 -0.00544298 0.01180896 -3 -Lattice="-2.1667227745056152 2.1667227745056152 -3.0643389225006104 2.166722059249878 -2.166722059249878 -3.0643398761749268 -6.114018440246582 -6.114019393920898 3.0643393993377686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.37909460067749 pbc="T T T" -Cs -2.69020438 -2.69020367 -3.06433845 -0.08182697 -0.08313067 -0.00502999 -Cs -5.46181965 -5.46181917 -3.06433845 0.08738078 0.08178872 -0.00167006 -Au -4.07601166 -4.07601166 0.00000087 -0.00555383 0.00134202 0.00670005 -2 -Lattice="-2.0760960578918457 2.0760960578918457 -2.936042070388794 2.0760953426361084 -2.0760953426361084 -2.9360430240631104 -2.936042308807373 -2.936042308807373 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.134871959686279 pbc="T T T" -Cs 0.00000000 0.00000000 0.00000000 0.00393120 -0.00001964 0.00012582 -Au -1.46802151 -1.46802080 -2.93604255 -0.00393120 0.00001964 -0.00012582 -2 -Lattice="-1.7174081802368164 1.7174081802368164 -2.428744316101074 1.7174086570739746 -1.7174086570739746 -2.428743600845337 -2.5274643898010254 -2.5274643898010254 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.092077255249023 pbc="T T T" -Sn -0.81005442 -4.24487162 -2.42874289 0.00341369 -0.00695096 -0.00465651 -Au -1.26373065 -1.26373112 -2.42874312 -0.00341369 0.00695096 0.00465651 -3 -Lattice="3.7849626541137695 0.0 0.0 0.0 3.7849626541137695 0.0 -1.8924813270568848 -1.8924813270568848 5.091202735900879" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.922347068786621 pbc="T T T" -Te 0.00000000 0.00000000 3.63916445 -0.00299519 -0.00508479 -0.28224400 -Te 1.89248133 1.89248133 1.45203805 -0.00202226 0.00289828 0.27245629 -Au 0.00000000 0.00000000 0.00000000 0.00501744 0.00218651 0.00978766 -3 -Lattice="3.7541773319244385 -3.7541773319244385 3.7541773319244385 3.105257034301758 3.105257034301758 0.0 -3.105257034301758 0.0 3.105257034301758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.048260688781738 pbc="T T T" -Au 3.12848234 -3.12848234 3.12848234 -0.00253916 0.00131147 0.00047136 -Au 2.09339666 -2.09339666 5.19865370 -0.00487231 -0.00027015 -0.00126284 -Xe 2.28647947 0.81877756 2.28647947 0.00741148 -0.00104130 0.00079148 -3 -Lattice="1.5762746334075928 -1.5762746334075928 1.5762746334075928 3.2638096809387207 3.2638096809387207 0.0 -3.2638096809387207 0.0 3.2638096809387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.719270706176758 pbc="T T T" -Nb 1.61336207 1.65044868 1.61336207 -0.00853865 -0.00176071 -0.00309534 -Au 1.31356287 -1.31356180 1.31356287 0.00095923 -0.00195299 0.00567655 -Au 0.22562627 -0.22562519 3.48943591 0.00757942 0.00371364 -0.00258121 -3 -Lattice="3.420269012451172 0.0 0.0 0.0 3.420269012451172 0.0 -1.710134506225586 -1.710134506225586 4.264812469482422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.978208541870117 pbc="T T T" -Au 0.00000000 0.00000000 0.01245127 -0.01138046 -0.00378545 -0.05091910 -Au 0.00000000 0.00000000 2.83075643 -0.00477983 -0.00188518 0.05449195 -S 1.71013451 1.71013451 1.42160392 0.01616026 0.00567067 -0.00357283 -3 -Lattice="3.6128835678100586 0.0 -0.0 0.0 3.6128835678100586 -0.0 -1.8064417839050293 -1.8064417839050293 4.418182373046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.009443283081055 pbc="T T T" -Lu 1.80644178 1.80644178 1.47272706 -0.00414930 0.01123412 -0.00404508 -Au 0.00000000 0.00000000 0.01123037 -0.00051572 -0.00437603 -0.08661041 -Au 0.00000000 0.00000000 2.93422365 0.00466500 -0.00685809 0.09065551 -3 -Lattice="2.7706716060638428 0.0 0.0 0.0 2.7706716060638428 0.0 -1.3853358030319214 -1.3853358030319214 6.322854995727539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6888370513916 pbc="T T T" -Mo 1.38533580 1.38533580 2.10761833 0.00520679 -0.00639610 0.00567942 -Au 0.00000000 0.00000000 0.07054108 -0.00567213 0.00102822 -0.18185903 -Au 0.00000000 0.00000000 4.14469576 0.00046535 0.00536795 0.17617966 -3 -Lattice="2.989790201187134 0.0 -0.0 0.0 2.989790201187134 -0.0 -1.494895100593567 -1.494895100593567 9.149494171142578" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.558116912841797 pbc="T T T" -Au 1.49489510 1.49489510 8.54774380 0.00050902 0.00021245 0.04577266 -Au 0.00000000 0.00000000 6.70141315 0.00056513 0.00118783 -0.04208803 -Kr 1.49489510 1.49489510 3.04983163 -0.00107408 -0.00140032 -0.00368466 -3 -Lattice="3.058720111846924 -3.058720111846924 3.058720111846924 2.829378366470337 2.829378366470337 -0.0 -2.829378366470337 0.0 2.829378366470337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.388754367828369 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00611829 0.00077040 0.00325410 -Br 1.27978301 -1.27978301 4.10916138 0.01073923 -0.01179272 0.01058097 -Br 1.77893710 1.05044138 1.77893710 -0.00462095 0.01102229 -0.01383508 -3 -Lattice="3.3984591960906982 -0.0 0.0 -0.0 3.3984591960906982 0.0 -1.6992295980453491 -1.6992295980453491 5.004237651824951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.528539657592773 pbc="T T T" -Eu 0.00000000 0.00000000 3.08909249 -0.00259721 -0.01154593 -0.67507130 -Eu 1.69922960 1.69922960 1.91514528 0.00342634 0.00621715 0.69146240 -Au 0.00000000 0.00000000 0.00000000 -0.00082913 0.00532879 -0.01639095 -2 -Lattice="3.0646698474884033 0.0 -0.0 0.0 3.0646698474884033 0.0 0.0 0.0 3.0646698474884033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.377911567687988 pbc="T T T" -Cr 1.53233492 1.53233492 1.53233492 0.00952839 -0.00237862 0.00430475 -Au 0.00000000 0.00000000 0.00000000 -0.00952837 0.00237856 -0.00430475 -3 -Lattice="1.7110096216201782 -1.7110096216201782 1.7110096216201782 3.096687078475952 3.096687078475952 0.0 -3.096687078475952 -0.0 3.096687078475952" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.695500373840332 pbc="T T T" -Al 1.60256541 1.49412060 1.60256541 0.00094946 -0.00387886 -0.00070750 -Au 0.11597727 2.98070884 3.21266437 -0.05718638 0.05923126 -0.05465191 -Au -0.00753340 0.00753247 3.08915353 0.05623692 -0.05535242 0.05535941 -3 -Lattice="-1.88260817527771 1.88260817527771 -2.6622257232666016 1.8826075792312622 -1.8826075792312622 -2.662226676940918 -3.444734573364258 -3.444735288619995 2.6622262001037598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.009711742401123 pbc="T T T" -Na -1.24374747 -1.24374688 -2.66222548 -0.03819509 -0.03813685 0.00148618 -Na -3.34923339 -3.34923291 -2.66222548 0.04273602 0.04011939 0.00239137 -Au -2.29649019 -2.29649019 0.00000075 -0.00454094 -0.00198254 -0.00387755 -3 -Lattice="2.7729227542877197 0.0 0.0 0.0 2.7729227542877197 0.0 -1.3864613771438599 -1.3864613771438599 6.209893703460693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.6627254486084 pbc="T T T" -Ir 1.38646138 1.38646138 2.06996465 -0.00265187 -0.00757552 -0.01601801 -Au 0.00000000 0.00000000 0.04778547 0.00373070 0.00641366 -0.16005470 -Au 0.00000000 0.00000000 4.09214354 -0.00107878 0.00116186 0.17607264 -3 -Lattice="3.304645299911499 -0.0 -0.0 -0.0 3.304645299911499 -0.0 -1.6523226499557495 -1.6523226499557495 4.47273063659668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.93659210205078 pbc="T T T" -W 0.00000000 0.00000000 2.87138224 -0.00488755 -0.01164859 -0.18364027 -W 1.65232265 1.65232265 1.60134852 0.00213080 -0.00075650 0.18317069 -Au 3.30464530 3.30464530 0.00000000 0.00275683 0.01240512 0.00046955 -3 -Lattice="3.304769515991211 0.0 0.0 -0.0 3.304769515991211 0.0 -1.6523847579956055 -1.6523847579956055 4.1690216064453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.276371002197266 pbc="T T T" -Cr 1.65238476 1.65238476 1.38967395 -0.00444092 -0.00166726 -0.00283637 -Au 0.00000000 0.00000000 0.03584953 -0.00056422 -0.00341566 0.01629013 -Au 0.00000000 0.00000000 2.74349833 0.00500512 0.00508293 -0.01345381 -3 -Lattice="-1.3770333528518677 1.3770333528518677 -1.947313666343689 1.3770328760147095 -1.3770328760147095 -1.9473142623901367 -4.115238666534424 -4.115239143371582 1.947313904762268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.343515396118164 pbc="T T T" -Fe 0.00000000 0.00000000 0.00000000 -0.00134400 0.00866827 -0.00230707 -Au -2.84310389 -2.84310389 0.00000000 0.03582573 0.03333777 0.00388936 -Au -1.27213526 -1.27213478 -1.94731390 -0.03448167 -0.04200602 -0.00158241 -2 -Lattice="-1.6895438432693481 1.6895438432693481 -1.3645890951156616 1.6895438432693481 -1.6895438432693481 -1.3645890951156616 -3.384427547454834 -3.384427547454834 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.849851608276367 pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 -0.01761900 -0.01962286 -0.00338495 -Au -1.69221377 -1.69221377 -1.36458910 0.01761900 0.01962285 0.00338492 -3 -Lattice="2.054300308227539 -2.054300308227539 2.054300308227539 3.3691515922546387 3.3691515922546387 0.0 -3.3691515922546387 0.0 3.3691515922546387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.605120658874512 pbc="T T T" -Lu 0.38305005 -0.38305005 3.75220227 -0.06116670 0.06570621 -0.07749768 -Lu 1.67124975 1.69790173 1.67125046 0.07268838 -0.07068384 0.06285871 -Au -0.00000024 0.00000024 0.00000049 -0.01152168 0.00497762 0.01463900 -3 -Lattice="1.5831490755081177 -1.5831490755081177 1.5831490755081177 3.388214349746704 3.388214349746704 -0.0 -3.388214349746704 -0.0 3.388214349746704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.229530334472656 pbc="T T T" -Ge -1.12940526 1.12940526 2.25881028 0.00110042 -0.00112393 -0.00070722 -Ge 2.71255350 0.67566109 2.71255445 0.00204207 0.00251816 -0.00074538 -Au -1.80506587 -1.58314860 4.97136402 -0.00314249 -0.00139425 0.00145260 -3 -Lattice="3.7935047149658203 0.0 0.0 -0.0 3.7935047149658203 0.0 -1.8967523574829102 -1.8967523574829102 5.295150279998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.446541786193848 pbc="T T T" -Ba 1.89675236 1.89675236 1.76505005 -0.00517948 0.00299904 -0.00760366 -Au 1.89675236 1.89675236 5.00353336 -0.00227967 -0.00375200 0.15533558 -Au 0.00000000 0.00000000 3.82171702 0.00745914 0.00075296 -0.14773196 -3 -Lattice="3.8333048820495605 -0.0 -0.0 -0.0 3.8333048820495605 -0.0 -1.9166524410247803 -1.9166524410247803 4.66554069519043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.111771583557129 pbc="T T T" -La 1.91665244 1.91665244 1.55517983 -0.01413098 0.01581159 0.01659520 -Au 0.00000000 0.00000000 -0.02256250 0.00862395 -0.00743051 -0.01207915 -Au 0.00000000 0.00000000 3.13292217 0.00550702 -0.00838106 -0.00451605 -3 -Lattice="1.5612473487854004 -1.5612473487854004 1.5612473487854004 3.1429388523101807 3.1429388523101807 -0.0 -3.1429388523101807 0.0 3.1429388523101807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.751808166503906 pbc="T T T" -Re -0.11919060 0.11919060 3.02374935 0.14729001 -0.13916489 0.15172233 -Re 1.68043721 1.46250165 1.68043828 -0.14717203 0.14337248 -0.15305535 -Au -0.00000037 0.00000037 0.00000075 -0.00011799 -0.00420743 0.00133297 -3 -Lattice="-1.8728886842727661 1.8728886842727661 -2.6490840911865234 1.8728880882263184 -1.8728880882263184 -2.64908504486084 -3.2512459754943848 -3.251246690750122 2.6490845680236816" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.366655349731445 pbc="T T T" -Ce -5.12413454 -1.37835801 0.00000041 0.00118490 0.00368504 0.00880152 -Au -2.15392232 -2.15392232 0.00000000 0.10923804 0.10881865 -0.00269388 -Au -1.09732425 -1.09732366 -2.64908457 -0.11042298 -0.11250369 -0.00610765 -3 -Lattice="-1.7713981866836548 1.7713981866836548 -2.5050032138824463 1.7713977098464966 -1.7713977098464966 -2.5050039291381836 -4.352736473083496 -4.352736949920654 2.5050036907196045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.253032684326172 pbc="T T T" -Y -1.67216325 -1.67216277 -2.50500298 0.19698462 0.19972029 0.00394348 -Y -4.13148737 -4.13148689 -2.50500298 -0.21905443 -0.20849201 -0.00189528 -Au -2.90182519 -2.90182519 0.00000071 0.02206982 0.00877176 -0.00204818 -3 -Lattice="1.991763710975647 -1.991763710975647 1.991763710975647 3.299309253692627 3.299309253692627 -0.0 -3.299309253692627 -0.0 3.299309253692627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.887885093688965 pbc="T T T" -Ca 1.76369154 1.53561819 1.76369154 0.00306553 -0.00298943 0.00059320 -Au 1.65980363 -1.65980327 1.65980363 -0.00457258 0.00175522 0.00048184 -Au 0.56003380 -0.56003344 3.85934305 0.00150704 0.00123421 -0.00107503 -2 -Lattice="3.1892013549804688 0.0 0.0 0.0 3.1892013549804688 -0.0 0.0 -0.0 3.1892013549804688" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.375871658325195 pbc="T T T" -Mo 1.59460068 1.59460068 1.59460068 0.01092038 0.01198266 0.00258340 -Au 0.00000000 0.00000000 0.00000000 -0.01092039 -0.01198263 -0.00258339 -2 -Lattice="3.1846892833709717 0.0 0.0 0.0 3.1846892833709717 0.0 0.0 0.0 3.1846892833709717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.574790000915527 pbc="T T T" -P 1.59234464 1.59234464 1.59234464 -0.00246714 -0.00202873 0.00024097 -Au 0.00000000 0.00000000 0.00000000 0.00246714 0.00202873 -0.00024099 -2 -Lattice="-1.7784327268600464 1.7784327268600464 -2.5151069164276123 1.7784322500228882 -1.7784322500228882 -2.5151078701019287 -2.5151100158691406 -2.5151100158691406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.964624404907227 pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 0.00567542 0.00563087 0.00346940 -Au -1.25755525 -1.25755465 -2.51510739 -0.00567542 -0.00563088 -0.00346939 -2 -Lattice="3.5675158500671387 0.0 -0.0 0.0 3.5675158500671387 -0.0 -0.0 0.0 3.5675158500671387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.491349220275879 pbc="T T T" -Ca 1.78375793 1.78375793 1.78375793 0.00050133 -0.00235024 -0.00107668 -Au 0.00000000 0.00000000 0.00000000 -0.00050133 0.00235022 0.00107668 -3 -Lattice="3.3052594661712646 -3.3052594661712646 3.3052594661712646 2.9882450103759766 2.9882450103759766 -0.0 -2.9882450103759766 0.0 2.9882450103759766" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.161935329437256 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00434195 -0.00470333 0.00190822 -I 1.40161002 -1.40161002 4.38985491 0.06054287 -0.05967782 0.05684520 -I 1.90364945 1.08459544 1.90364945 -0.05620092 0.06438116 -0.05875344 -3 -Lattice="3.1920647621154785 0.0 0.0 0.0 3.1920647621154785 0.0 -1.5960323810577393 -1.5960323810577393 6.335271835327148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.744060516357422 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.01102234 -0.01246952 -0.00134764 -Cl 0.00000000 0.00000000 4.72479057 0.00750234 0.00787794 -0.08167869 -Cl 1.59603238 1.59603238 1.61048126 0.00351997 0.00459155 0.08302647 -3 -Lattice="-1.4059443473815918 1.4059443473815918 -1.988762378692627 1.4059438705444336 -1.4059438705444336 -1.9887629747390747 -4.053532123565674 -4.053532600402832 1.988762617111206" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.432637214660645 pbc="T T T" -Cu 0.00000000 0.00000000 0.00000000 0.00112295 -0.00168179 -0.00021166 -Au -2.79336643 -2.79336643 0.00000000 0.04145313 0.04166628 -0.00067900 -Au -1.26016605 -1.26016569 -1.98876262 -0.04257608 -0.03998449 0.00089067 -3 -Lattice="2.7597239017486572 -0.0 -0.0 -0.0 2.7597239017486572 -0.0 -1.3798619508743286 -1.3798619508743286 5.93099308013916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.766164779663086 pbc="T T T" -Ir 0.00000000 0.00000000 3.83779764 -0.00090581 -0.00478339 0.05308095 -Ir 1.37986195 1.37986195 2.09319544 -0.00896335 0.00602421 -0.06383042 -Au 0.00000000 0.00000000 0.00000000 0.00986917 -0.00124079 0.01074944 -3 -Lattice="3.7116851806640625 -0.0 0.0 -0.0 3.7116851806640625 -0.0 -1.8558425903320312 -1.8558425903320312 4.312160491943359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.977632522583008 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00156018 0.00437389 -0.00056019 -Au 0.00000000 0.00000000 2.84083390 -0.00286298 -0.00173875 -0.04240347 -Au 1.85584259 1.85584259 1.47132647 0.00130279 -0.00263514 0.04296367 -3 -Lattice="-1.6522860527038574 1.6522860527038574 -2.33681058883667 1.6522854566574097 -1.6522854566574097 -2.3368113040924072 -2.948082685470581 -2.9480831623077393 2.336810827255249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.27470588684082 pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 -0.00197538 0.00995745 0.00501959 -Au -1.99077129 -1.99077129 0.00000000 -0.00561657 -0.01213662 0.00479672 -Au -0.95731193 -0.95731139 -2.33681083 0.00759190 0.00217921 -0.00981630 -3 -Lattice="2.7407705783843994 -0.0 -0.0 0.0 2.7407705783843994 -0.0 -1.3703852891921997 -1.3703852891921997 5.075950622558594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.902244567871094 pbc="T T T" -H 1.37038529 1.37038529 1.69198346 0.00073193 0.00361055 -0.00574930 -Au 0.00000000 0.00000000 0.29665294 0.00041986 -0.00213518 0.22905426 -Au 0.00000000 0.00000000 3.08731389 -0.00115179 -0.00147534 -0.22330490 -3 -Lattice="-1.39479398727417 1.39479398727417 -1.9727976322174072 1.3947936296463013 -1.3947936296463013 -1.972798228263855 -3.992682695388794 -3.992683172225952 1.9727979898452759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.716087341308594 pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00555833 -0.00035205 0.00059554 -Au -2.75866723 -2.75866723 0.00000000 -0.10495883 -0.10187691 0.00075025 -Au -1.23401594 -1.23401558 -1.97279799 0.09940062 0.10222898 -0.00134581 -3 -Lattice="1.567413568496704 -1.567413568496704 1.567413568496704 3.185293197631836 3.185293197631836 -0.0 -3.185293197631836 -0.0 3.185293197631836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.245770454406738 pbc="T T T" -Rh 1.58423567 1.60105681 1.58423567 -0.00574128 -0.01416607 -0.00447160 -Au 1.53548038 -1.53548121 1.53548038 0.01894253 -0.01348626 0.02334371 -Au 0.01511123 -0.01511204 3.20040441 -0.01320124 0.02765235 -0.01887210 -3 -Lattice="3.8453805446624756 -0.0 -0.0 -0.0 3.8453805446624756 0.0 -1.9226902723312378 -1.9226902723312378 5.4816389083862305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.319244384765625 pbc="T T T" -La 0.00000000 0.00000000 3.80463409 0.00178005 -0.00805038 0.67398238 -La 1.92269027 1.92269027 1.67700469 0.00164418 0.00933801 -0.66468525 -Au 0.00000000 0.00000000 0.00000000 -0.00342420 -0.00128765 -0.00929711 -3 -Lattice="2.7887587547302246 -0.0 0.0 -0.0 2.7887587547302246 0.0 -1.3943793773651123 -1.3943793773651123 6.019484519958496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55349349975586 pbc="T T T" -Pt 0.00000000 0.00000000 3.97288918 -0.00235677 -0.00129484 -0.13986138 -Pt 1.39437938 1.39437938 2.04659534 0.00038082 0.00090303 0.13531528 -Au 1.39437938 1.39437938 6.01948452 0.00197595 0.00039182 0.00454609 -3 -Lattice="1.5817316770553589 -1.5817316770553589 1.5817316770553589 3.06941556930542 3.06941556930542 0.0 -3.06941556930542 0.0 3.06941556930542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.58344841003418 pbc="T T T" -Ni 1.55038321 1.51903379 1.55038321 -0.00090875 0.00059506 -0.00152053 -Au 0.06975964 -0.06975827 0.06975964 -0.02899698 0.02719247 -0.02409619 -Au -0.03840892 0.03841030 3.03100681 0.02990573 -0.02778757 0.02561677 -2 -Lattice="-1.7760480642318726 1.7760480642318726 -2.511698007583618 1.7760474681854248 -1.7760474681854248 -2.5116989612579346 -2.5117194652557373 -2.5117194652557373 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.964761734008789 pbc="T T T" -Eu 0.00000000 0.00000000 0.00000000 0.00183185 0.00311532 0.00161283 -Au -1.25586009 -1.25585949 -2.51169848 -0.00183184 -0.00311533 -0.00161283 -3 -Lattice="2.706267833709717 -2.706267833709717 2.706267833709717 2.838702440261841 2.838702440261841 0.0 -2.838702440261841 0.0 2.838702440261841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.92060661315918 pbc="T T T" -Te 1.84832358 0.99037802 1.84832358 0.00501893 0.00382721 0.00118085 -Au 2.68124247 -2.68124342 2.68124247 -0.03409855 0.03063520 -0.03445630 -Au 0.88296992 -0.88297081 3.72167253 0.02907963 -0.03446241 0.03327544 -3 -Lattice="1.8100162744522095 -1.8100162744522095 1.8100162744522095 3.3442208766937256 3.3442208766937256 -0.0 -3.3442208766937256 -0.0 3.3442208766937256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.55490779876709 pbc="T T T" -Eu 1.71807957 1.62614202 1.71807957 -0.00193626 0.01533603 0.00767568 -Au 1.50834978 -1.50834906 1.50834978 -0.00283120 -0.00302415 0.00411798 -Au 0.39360484 -0.39360410 3.73782563 0.00476749 -0.01231187 -0.01179368 -3 -Lattice="1.5623080730438232 -1.5623080730438232 1.5623080730438232 3.3081185817718506 3.3081185817718506 -0.0 -3.3081185817718506 -0.0 3.3081185817718506" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.87018871307373 pbc="T T T" -P 1.62347567 1.68464267 1.62347567 0.00807429 -0.00081843 -0.01020817 -Au 3.82888818 2.78734899 0.52076948 -0.00492644 -0.00153267 0.00445735 -Au -0.58193684 0.58193654 2.72618175 -0.00314783 0.00235108 0.00575076 -2 -Lattice="3.2701213359832764 -0.0 -0.0 0.0 3.2701213359832764 0.0 0.0 0.0 3.2701213359832764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.245713233947754 pbc="T T T" -Nb 1.63506067 1.63506067 1.63506067 0.00331294 0.00493514 0.01130660 -Au 0.00000000 0.00000000 0.00000000 -0.00331293 -0.00493513 -0.01130660 -3 -Lattice="-1.4898446798324585 1.4898446798324585 -2.107670783996582 1.4898443222045898 -1.4898443222045898 -2.1076714992523193 -3.9547574520111084 -3.9547579288482666 2.107671022415161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.014623641967773 pbc="T T T" -Ti 1.48984432 -1.48984432 -2.10767078 -0.00383701 0.00379154 0.00510432 -Au -2.69260573 -2.69260573 0.00000060 0.12324166 0.11890358 -0.00006456 -Au -1.26215219 -1.26215172 -2.10767055 -0.11940467 -0.12269512 -0.00503976 -3 -Lattice="1.5148262977600098 -1.5148262977600098 1.5148262977600098 3.2278618812561035 3.2278618812561035 0.0 -3.2278618812561035 0.0 3.2278618812561035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.045217514038086 pbc="T T T" -Mo -0.11657721 0.11657695 3.11128497 0.12088594 -0.09124257 0.10104510 -Mo 1.63140309 1.59645844 1.63140345 -0.10773280 0.08960086 -0.10819466 -Au -0.00000017 -0.00000009 0.00000009 -0.01315305 0.00164154 0.00714967 -3 -Lattice="1.5256081819534302 -1.5256081819534302 1.5256081819534302 2.7169079780578613 2.7169079780578613 0.0 -2.7169079780578613 0.0 2.7169079780578613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.044565200805664 pbc="T T T" -Be -0.14283167 0.14283167 2.57407641 0.00060729 -0.00070220 0.00069064 -Be 1.66844034 1.04846752 1.66844058 -0.00151416 -0.00667010 0.00089795 -Au 2.71690822 2.71690750 0.00000053 0.00090694 0.00737236 -0.00158864 -3 -Lattice="2.9499950408935547 -2.9499950408935547 2.9499950408935547 3.0354089736938477 3.0354089736938477 0.0 -3.0354089736938477 -0.0 3.0354089736938477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.316336631774902 pbc="T T T" -Bi 0.13791591 -0.13791591 0.13791591 0.01874103 -0.01967502 0.02199066 -Bi 0.81694543 -0.81694543 3.85235429 -0.02566074 0.02659196 -0.02462643 -Au 1.99513507 1.04027379 1.99513507 0.00691971 -0.00691695 0.00263576 -3 -Lattice="1.5983860492706299 -1.5983860492706299 1.5983860492706299 3.092376947402954 3.092376947402954 -0.0 -3.092376947402954 0.0 3.092376947402954" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.22743034362793 pbc="T T T" -Cu 1.56358778 1.52878881 1.56358778 -0.00090152 0.00234836 -0.00088756 -Au 0.08033975 -0.08034003 0.08033975 0.00010610 -0.00074150 0.00211978 -Au -0.04554099 0.04554071 3.04683590 0.00079540 -0.00160685 -0.00123221 -3 -Lattice="-1.5051823854446411 1.5051823854446411 -1.776846170425415 1.5051823854446411 -1.5051823854446411 -1.776846170425415 -4.803074836730957 -4.803074836730957 1.776846170425415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.786121368408203 pbc="T T T" -Nb -1.60444129 -1.60444129 -1.77684569 0.12148963 0.12625788 0.00080481 -Nb 0.00341521 0.00341521 0.00000055 -0.11479177 -0.11741760 0.00060545 -Au -3.20205045 -3.20205045 0.00000055 -0.00669788 -0.00884030 -0.00141022 -3 -Lattice="-1.467935562133789 1.467935562133789 -2.683195114135742 1.4679349660873413 -1.4679349660873413 -2.6831958293914795 -4.477015018463135 -4.477015972137451 2.6831955909729004" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.495051383972168 pbc="T T T" -Sb -1.64724314 -1.64724255 -2.68319488 -0.03514896 -0.02978289 0.00065012 -Sb -4.32210922 -4.32210827 -2.68319488 0.03606273 0.04272579 -0.00383843 -Au -2.98467565 -2.98467565 0.00000076 -0.00091375 -0.01294290 0.00318830 -2 -Lattice="3.5826640129089355 -0.0 0.0 -0.0 3.5826640129089355 0.0 -0.0 0.0 3.5826640129089355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.265702247619629 pbc="T T T" -Pr 1.79133201 1.79133201 1.79133201 0.00488261 0.00071080 0.00864065 -Au 0.00000000 0.00000000 0.00000000 -0.00488258 -0.00071079 -0.00864066 -3 -Lattice="-1.8399831056594849 1.8399831056594849 -2.6022486686706543 1.839982509613037 -1.839982509613037 -2.6022493839263916 -3.154536247253418 -3.1545369625091553 2.6022489070892334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.257495880126953 pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 0.00117166 0.00389838 0.00186842 -Au -2.10490489 -2.10490489 0.00000000 0.01462826 0.01241557 0.00034184 -Au -1.04963195 -1.04963148 -2.60224891 -0.01579991 -0.01631395 -0.00221027 -3 -Lattice="2.833951711654663 -0.0 -0.0 -0.0 2.833951711654663 -0.0 -1.4169758558273315 -1.4169758558273315 5.494637489318848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.891176223754883 pbc="T T T" -Ni 1.41697586 1.41697586 1.83154535 0.00147400 -0.00435108 0.00151347 -Au 0.00000000 0.00000000 0.13513838 -0.00051783 0.00175121 0.04354768 -Au 0.00000000 0.00000000 3.52795243 -0.00095617 0.00259984 -0.04506116 -2 -Lattice="2.879390001296997 -0.0 -0.0 -0.0 2.879390001296997 0.0 -0.0 0.0 2.879390001296997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.760290145874023 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00894790 -0.00565840 -0.00509235 -O 1.43969500 1.43969500 1.43969500 -0.00894788 0.00565834 0.00509235 -3 -Lattice="2.621084213256836 0.0 0.0 0.0 2.621084213256836 -0.0 -1.310542106628418 -1.310542106628418 11.252283096313477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.458494186401367 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00122011 0.00010567 0.00313150 -Se 0.00000000 0.00000000 8.13047695 -0.00079410 -0.00017387 -0.00802671 -Se 1.31054211 1.31054211 3.12180567 -0.00042602 0.00006821 0.00489520 -3 -Lattice="1.649620771408081 -1.649620771408081 1.649620771408081 3.2846522331237793 3.2846522331237793 -0.0 -3.2846522331237793 0.0 3.2846522331237793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.067626953125 pbc="T T T" -Hf 1.64475822 1.63989449 1.64475799 -0.00924133 -0.00544938 -0.00113027 -Au 4.65933657 1.90996814 1.37468433 0.00266809 0.00255781 0.00487223 -Au 0.27980053 -0.27979994 3.56445241 0.00657316 0.00289159 -0.00374196 -3 -Lattice="1.5445634126663208 -1.5445634126663208 1.5445634126663208 2.9397964477539062 2.9397964477539062 -0.0 -2.9397964477539062 -0.0 2.9397964477539062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.721563339233398 pbc="T T T" -Cu -0.07571847 0.07571847 2.86407900 0.01197806 -0.01023989 0.00751288 -Cu 1.62028122 1.31951523 1.62028229 -0.00917456 0.00944206 -0.01077187 -Au -0.00000036 0.00000036 0.00000072 -0.00280347 0.00079787 0.00325900 -2 -Lattice="2.748654842376709 0.0 -0.0 -0.0 2.748654842376709 0.0 -0.0 0.0 2.748654842376709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.005618095397949 pbc="T T T" -H 1.37432742 1.37432742 1.37432742 -0.00209505 0.00597846 -0.00375266 -Au 0.00000000 0.00000000 0.00000000 0.00209503 -0.00597846 0.00375265 -3 -Lattice="2.8243331909179688 -0.0 0.0 -0.0 2.8243331909179688 0.0 -1.4121665954589844 -1.4121665954589844 5.814219951629639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.722257614135742 pbc="T T T" -Re 0.00000000 0.00000000 3.72900295 0.01173107 0.00084350 0.78581023 -Re 1.41216660 1.41216660 2.08521676 -0.01490009 -0.00767909 -0.80204833 -Au 0.00000000 0.00000000 0.00000000 0.00316902 0.00683559 0.01623803 -3 -Lattice="2.8373584747314453 -2.8373584747314453 2.8373584747314453 2.501795530319214 2.501795530319214 -0.0 -2.501795530319214 0.0 2.501795530319214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.520604133605957 pbc="T T T" -Au 0.03613402 -0.03613402 0.03613402 -0.18053082 0.17325491 -0.17192540 -Au 1.02150738 -1.02150738 3.52330303 0.17452316 -0.17478138 0.18918225 -S 1.77971852 0.72207707 1.77971852 0.00600768 0.00152652 -0.01725694 -2 -Lattice="-2.1504669189453125 2.1504669189453125 -1.9361026287078857 2.1504669189453125 -2.1504669189453125 -1.9361026287078857 -2.8537864685058594 -2.8537864685058594 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.9902472496032715 pbc="T T T" -Te 0.00000000 0.00000000 0.00000000 -0.00045500 -0.00254169 0.00131789 -Au -1.42689323 -1.42689323 -1.93610263 0.00045500 0.00254169 -0.00131788 -3 -Lattice="-1.828826904296875 1.828826904296875 -2.5863544940948486 1.8288263082504272 -1.8288263082504272 -2.586355209350586 -3.1907448768615723 -3.1907453536987305 2.586354970932007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.366630554199219 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 -0.00900015 -0.01132829 0.01571574 -Au -2.11983991 -2.11983991 0.00000000 0.08118235 0.08373473 -0.00679303 -Au -1.07090569 -1.07090509 -2.58635497 -0.07218220 -0.07240646 -0.00892272 -3 -Lattice="2.789337396621704 -0.0 0.0 -0.0 2.789337396621704 0.0 -1.394668698310852 -1.394668698310852 5.6465678215026855" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.715657234191895 pbc="T T T" -Co 1.39466870 1.39466870 1.88218927 0.00505722 -0.00619382 0.00343839 -Au 0.00000000 0.00000000 0.13520683 -0.00239313 0.00252741 0.17147234 -Au 0.00000000 0.00000000 3.62917185 -0.00266410 0.00366646 -0.17491066 -3 -Lattice="2.7902536392211914 -0.0 0.0 -0.0 2.7902536392211914 -0.0 -1.3951268196105957 -1.3951268196105957 6.069863796234131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.566106796264648 pbc="T T T" -Rh 1.39512682 1.39512682 2.02328777 0.00277823 -0.00602078 -0.00934793 -Au 0.00000000 0.00000000 0.05462386 -0.00222344 0.00262099 0.08049209 -Au 0.00000000 0.00000000 3.99195170 -0.00055479 0.00339979 -0.07114412 -3 -Lattice="-1.9406644105911255 1.9406644105911255 -1.3794646263122559 1.9406644105911255 -1.9406644105911255 -1.3794646263122559 -3.696047782897949 -3.696047782897949 1.3794646263122559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.574888229370117 pbc="T T T" -H 0.00000000 0.00000000 0.00000000 0.00147450 0.00441446 -0.00847837 -Au -2.70115852 -2.70115852 0.00000000 -0.11379194 -0.11484535 0.00554806 -Au -0.99488926 -0.99488926 -1.37946463 0.11231738 0.11043087 0.00293029 -3 -Lattice="-1.4484062194824219 1.4484062194824219 -2.051772356033325 1.4484057426452637 -1.4484057426452637 -2.0517728328704834 -3.9387452602386475 -3.9387457370758057 2.0517725944519043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.577136993408203 pbc="T T T" -Si -1.29497302 -1.29497254 -2.05177212 -0.06584144 -0.06003079 0.00002167 -Si -0.01794220 -0.01794220 0.00000058 0.06198800 0.05724117 -0.00095036 -Au -2.62583017 -2.62583017 0.00000058 0.00385339 0.00278956 0.00092869 -3 -Lattice="-1.8476247787475586 1.8476247787475586 -2.6128482818603516 1.8476243019104004 -1.8476243019104004 -2.612849235534668 -3.2349302768707275 -3.234930992126465 2.6128487586975098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.175682067871094 pbc="T T T" -Pm -1.84762478 1.84762478 -2.61284757 -0.00126102 -0.00223221 -0.00607407 -Au -2.14132905 -2.14132905 0.00000074 0.05976710 0.05805587 0.00293839 -Au -1.09360194 -1.09360135 -2.61284804 -0.05850610 -0.05582367 0.00313568 -2 -Lattice="3.844012975692749 -0.0 -0.0 -0.0 3.844012975692749 0.0 -0.0 0.0 3.844012975692749" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2801952362060547 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00597625 -0.00606462 -0.00040295 -Kr 1.92200649 1.92200649 1.92200649 -0.00597630 0.00606463 0.00040295 -3 -Lattice="2.19814133644104 -2.19814133644104 2.19814133644104 2.268737316131592 2.268737316131592 -0.0 -2.268737316131592 0.0 2.268737316131592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.342278480529785 pbc="T T T" -Au 2.19814253 0.07059515 4.46688032 -0.00188131 -0.00289767 -0.00852884 -N 0.90302914 -0.90302873 3.17176676 0.07805908 -0.08149439 0.08968121 -N 1.29511452 0.97362316 1.29511487 -0.07617763 0.08439201 -0.08115214 -3 -Lattice="2.8582069873809814 -2.8582069873809814 2.8582069873809814 2.079451560974121 2.079451560974121 -0.0 -2.079451560974121 -0.0 2.079451560974121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.365581512451172 pbc="T T T" -H 1.64588618 0.43356442 1.64588618 -0.00032768 -0.00244970 -0.00417969 -Au 0.20099260 -0.20099358 0.20099260 0.13465740 -0.13326961 0.13304986 -Au 1.01132822 -1.01132917 3.09077978 -0.13432974 0.13571933 -0.12887016 -3 -Lattice="-1.7511922121047974 1.7511922121047974 -1.4453620910644531 1.7511922121047974 -1.7511922121047974 -1.4453620910644531 -4.360404014587402 -4.360404014587402 1.4453620910644531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.599902153015137 pbc="T T T" -Au -2.99715519 -2.99715519 0.00000000 0.00637077 0.00455858 0.00570719 -Au -1.36324883 -1.36324883 -1.44536209 -0.01330534 -0.01089549 -0.00089168 -F 0.00000000 0.00000000 0.00000000 0.00693461 0.00633691 -0.00481552 -3 -Lattice="1.5502808094024658 -1.5502808094024658 1.5502808094024658 3.244381904602051 3.244381904602051 -0.0 -3.244381904602051 0.0 3.244381904602051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.650291442871094 pbc="T T T" -W 1.59822118 1.64616096 1.59822118 -0.00874321 -0.00958318 -0.00183942 -Au 1.29190099 -1.29190063 1.29190099 -0.00202289 0.00160307 0.00525947 -Au 0.21044031 -0.21044004 3.45482206 0.01076621 0.00798014 -0.00342005 -2 -Lattice="-1.7814195156097412 1.7814195156097412 -2.5193257331848145 1.781419038772583 -1.781419038772583 -2.5193264484405518 -2.519345283508301 -2.519345283508301 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.482427597045898 pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 -0.00133743 -0.00140895 -0.00258353 -Au -1.25967288 -1.25967228 -2.51932621 0.00133743 0.00140895 0.00258351 -3 -Lattice="2.2651689052581787 -2.2651689052581787 2.2651689052581787 3.451251268386841 3.451251268386841 0.0 -3.451251268386841 0.0 3.451251268386841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.9969482421875 pbc="T T T" -La 0.38557196 -0.38557196 3.83682466 0.25957322 -0.25444850 0.26180536 -La 1.87959588 1.57165527 1.87959743 -0.25740680 0.25735486 -0.25374800 -Au -0.00000052 0.00000052 0.00000104 -0.00216642 -0.00290632 -0.00805732 -3 -Lattice="-1.838118314743042 1.838118314743042 -2.5995094776153564 1.8381177186965942 -1.8381177186965942 -2.599510431289673 -3.2052292823791504 -3.2052297592163086 2.5995099544525146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.787290573120117 pbc="T T T" -Tb -3.20523047 -3.20523000 -2.59950924 0.00215136 0.01787033 0.01376435 -Au -2.12998796 -2.12998796 0.00000074 0.04811458 0.03923852 -0.00671476 -Au -1.07524347 -1.07524288 -2.59950924 -0.05026595 -0.05710881 -0.00704961 -3 -Lattice="1.6780626773834229 -1.6780626773834229 1.6780626773834229 3.672314405441284 3.672314405441284 0.0 -3.672314405441284 0.0 3.672314405441284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.869852066040039 pbc="T T T" -Au 1.39934647 -1.39934647 1.39934647 0.00132918 0.00227769 -0.00425743 -Au 0.17332031 -0.17332031 3.84563470 0.00276423 -0.00145418 0.00053060 -Kr 1.78345919 1.88885510 1.78345919 -0.00409344 -0.00082350 0.00372690 -3 -Lattice="-1.8585033416748047 1.8585033416748047 -2.6284775733947754 1.858502745628357 -1.858502745628357 -2.628478527069092 -3.2503371238708496 -3.250337839126587 2.6284780502319336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.893627166748047 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 0.01026668 0.00604571 0.00658441 -Au -2.15017653 -2.15017653 0.00000000 -0.01919282 -0.01478933 -0.00330248 -Au -1.10016119 -1.10016072 -2.62847805 0.00892614 0.00874362 -0.00328193 -2 -Lattice="2.8837296962738037 0.0 0.0 0.0 2.8837296962738037 0.0 0.0 0.0 2.8837296962738037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.663057327270508 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00901455 0.00692654 0.01998932 -C 1.44186485 1.44186485 1.44186485 -0.00901457 -0.00692648 -0.01998930 -2 -Lattice="3.610501766204834 -0.0 0.0 -0.0 3.610501766204834 0.0 -0.0 0.0 3.610501766204834" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.673791885375977 pbc="T T T" -Ce 1.80525088 1.80525088 1.80525088 -0.00520633 -0.00014222 -0.00514006 -Au 0.00000000 0.00000000 0.00000000 0.00520637 0.00014227 0.00514006 -3 -Lattice="-1.6491161584854126 1.6491161584854126 -1.3452024459838867 1.6491161584854126 -1.6491161584854126 -1.3452024459838867 -8.088129997253418 -8.088129997253418 1.3452024459838867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.470182418823242 pbc="T T T" -Au -5.39208746 -5.39208746 0.00000000 -0.00027287 -0.00084785 -0.00054965 -He -2.50040412 -2.50040412 -1.34520245 -0.00171380 -0.00124746 0.00031676 -He -0.19564098 -0.19564098 0.00000000 0.00198667 0.00209531 0.00023290 -2 -Lattice="3.5625076293945312 -0.0 0.0 -0.0 3.5625076293945312 -0.0 0.0 -0.0 3.5625076293945312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.48570442199707 pbc="T T T" -Pm 1.78125381 1.78125381 1.78125381 0.00037604 0.00227338 -0.00166109 -Au 0.00000000 0.00000000 0.00000000 -0.00037603 -0.00227339 0.00166108 -3 -Lattice="3.8736412525177 0.0 0.0 0.0 3.8736412525177 -0.0 -1.93682062625885 -1.93682062625885 6.9785966873168945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.888065338134766 pbc="T T T" -Sr 0.00000000 0.00000000 5.21221590 -0.00178668 0.00054129 0.16759683 -Sr 1.93682063 1.93682063 1.76638114 0.00551103 0.00393139 -0.17277580 -Au 0.00000000 0.00000000 0.00000000 -0.00372435 -0.00447269 0.00517899 -3 -Lattice="2.7540407180786133 -0.0 0.0 0.0 2.7540407180786133 0.0 -1.3770203590393066 -1.3770203590393066 6.305694103240967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.746925354003906 pbc="T T T" -Re 1.37702036 1.37702036 2.10189795 -0.00501182 -0.00628760 -0.00004238 -Au 0.00000000 0.00000000 0.07675861 -0.00373704 -0.00006954 -0.14972651 -Au 0.00000000 0.00000000 4.12703705 0.00874873 0.00635713 0.14976883 -3 -Lattice="-1.452926516532898 1.452926516532898 -1.6426246166229248 1.452926516532898 -1.452926516532898 -1.6426246166229248 -4.485830783843994 -4.485830783843994 1.6426246166229248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.573766708374023 pbc="T T T" -V -1.43056965 -1.43056965 -1.64262331 -0.07236993 -0.07168180 0.00270710 -V -0.06470657 -0.06470657 0.00000132 0.08004103 0.07565539 -0.00190140 -Au -2.99055338 -2.99055338 0.00000132 -0.00767112 -0.00397360 -0.00080568 -3 -Lattice="-1.8065769672393799 1.8065769672393799 -2.5547468662261963 1.8065763711929321 -1.8065763711929321 -2.5547475814819336 -3.1237051486968994 -3.1237058639526367 2.5547471046447754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.008440017700195 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 0.00707604 0.01481717 -0.00518181 -Au -2.09027815 -2.09027815 0.00000000 0.05318174 0.05072068 0.00394716 -Au -1.03342772 -1.03342712 -2.55474710 -0.06025782 -0.06553783 0.00123466 -3 -Lattice="1.452082872390747 -1.452082872390747 1.452082872390747 5.163588047027588 5.163588047027588 -0.0 -5.163588047027588 -0.0 5.163588047027588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.573453903198242 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.03274290 -0.00287353 -0.03362389 -He -0.99515462 0.99515462 4.16843367 -0.01480845 0.00097562 0.01310338 -He 2.44723749 2.71635056 2.44723749 -0.01793445 0.00189787 0.02052049 -3 -Lattice="-1.8505889177322388 1.8505889177322388 -2.6193830966949463 1.850588321685791 -1.850588321685791 -2.6193838119506836 -2.9880716800689697 -2.988072156906128 2.6193833351135254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.12736701965332 pbc="T T T" -Sn 0.00000000 0.00000000 0.00000000 0.00763480 -0.00659467 0.00017354 -Au -1.98351204 -1.98351204 0.00000000 0.00853834 0.01357180 -0.00082834 -Au -1.00456011 -1.00455964 -2.61938334 -0.01617314 -0.00697711 0.00065480 -3 -Lattice="3.5391063690185547 -0.0 0.0 0.0 3.5391063690185547 -0.0 -1.7695531845092773 -1.7695531845092773 6.161986827850342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.261220932006836 pbc="T T T" -Y 0.00000000 0.00000000 4.41094780 -0.00333969 0.00212733 -0.22864349 -Y 1.76955318 1.76955318 1.75103927 -0.00440896 0.00818989 0.24225721 -Au 0.00000000 0.00000000 0.00000000 0.00774867 -0.01031721 -0.01361374 -3 -Lattice="3.158799886703491 0.0 0.0 -0.0 3.158799886703491 0.0 -1.5793999433517456 -1.5793999433517456 4.7512898445129395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.952290534973145 pbc="T T T" -Zn 1.57939982 1.57939982 1.58376324 0.00438520 0.00419209 0.00191296 -Au 0.00000000 0.00000000 0.12075121 -0.00373108 -0.00232542 -0.14345166 -Au 0.00000000 0.00000000 3.04677534 -0.00065412 -0.00186666 0.14153866 -2 -Lattice="-1.3549245595932007 1.3549245595932007 -1.9177111387252808 1.3549250364303589 -1.3549250364303589 -1.917710542678833 -2.5904006958007812 -2.5904006958007812 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.516839981079102 pbc="T T T" -Fe 0.00000000 0.00000000 0.00000000 0.00730971 0.00893592 -0.00108819 -Au -1.29520011 -1.29520047 -1.91771090 -0.00730969 -0.00893593 0.00108820 -3 -Lattice="1.6147440671920776 -1.6147440671920776 1.6147440671920776 3.2353527545928955 3.2353527545928955 -0.0 -3.2353527545928955 0.0 3.2353527545928955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.03626823425293 pbc="T T T" -Ag 1.61669922 1.61865354 1.61669922 -0.00195866 -0.00074445 0.00249442 -Au 4.82635880 1.64434671 1.59100592 0.00117187 -0.00045455 0.00171377 -Au 0.02178386 -0.02178386 3.25713658 0.00078680 0.00119897 -0.00420820 -2 -Lattice="-1.6753804683685303 1.6753804683685303 -2.3693485260009766 1.675381064414978 -1.675381064414978 -2.3693478107452393 -2.298556327819824 -2.298556327819824 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.4912638664245605 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 0.00161255 -0.00263417 0.00121192 -Au -1.14927793 -1.14927840 -2.36934805 -0.00161255 0.00263417 -0.00121192 -2 -Lattice="3.357696056365967 -0.0 0.0 -0.0 3.357696056365967 -0.0 0.0 -0.0 3.357696056365967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.546504020690918 pbc="T T T" -Hf 1.67884803 1.67884803 1.67884803 -0.00189634 0.00817725 -0.00019860 -Au 0.00000000 0.00000000 0.00000000 0.00189637 -0.00817727 0.00019860 -3 -Lattice="-1.5410417318344116 1.5410417318344116 -1.6290842294692993 1.5410417318344116 -1.5410417318344116 -1.6290842294692993 -4.796670436859131 -4.796670436859131 1.6290842294692993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.319820404052734 pbc="T T T" -W -1.56461990 -1.56461990 -1.62908316 0.12390587 0.12192768 -0.00547400 -W -0.03426834 -0.03426834 0.00000110 -0.12877747 -0.12854719 0.00160562 -Au -3.19777918 -3.19777918 0.00000110 0.00487162 0.00661947 0.00386846 -3 -Lattice="-1.6989036798477173 1.6989036798477173 -2.4030089378356934 1.698903203010559 -1.698903203010559 -2.4030096530914307 -3.537882089614868 -3.5378825664520264 2.4030094146728516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.528966903686523 pbc="T T T" -Eu -1.00445020 -1.00444973 -2.40300870 0.47968021 0.47649115 0.00080560 -Eu -3.71272516 -3.71272469 -2.40300870 -0.47382137 -0.47457418 -0.00483939 -Au -2.35858750 -2.35858750 0.00000068 -0.00585887 -0.00191695 0.00403379 -3 -Lattice="3.4631857872009277 -3.4631857872009277 3.4631857872009277 2.2312381267547607 2.2312381267547607 -0.0 -2.2312381267547607 0.0 2.2312381267547607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.80394172668457 pbc="T T T" -Ga 1.59231973 -1.59231973 3.82355928 -0.08242451 0.08439353 -0.08461413 -Ga 1.87086511 0.36037302 1.87086654 0.08703271 -0.09014308 0.08688103 -Au -0.00000046 0.00000046 0.00000092 -0.00460818 0.00574954 -0.00226692 -2 -Lattice="3.1447641849517822 0.0 0.0 0.0 3.1447641849517822 0.0 0.0 0.0 3.1447641849517822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.712767601013184 pbc="T T T" -Re 1.57238209 1.57238209 1.57238209 0.00940023 0.00029714 -0.00261945 -Au 0.00000000 0.00000000 0.00000000 -0.00940022 -0.00029713 0.00261943 -3 -Lattice="1.6441609859466553 -1.6441609859466553 1.6441609859466553 3.302891254425049 3.302891254425049 -0.0 -3.302891254425049 -0.0 3.302891254425049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.252281188964844 pbc="T T T" -Zr 1.64901817 1.65387416 1.64901781 -0.01227134 -0.00327741 -0.00404271 -Au 4.67302608 1.93275750 1.37013447 0.00524641 0.00140010 0.00469465 -Au 0.26917139 -0.26917025 3.57206225 0.00702491 0.00187737 -0.00065195 -3 -Lattice="2.8177831172943115 -0.0 0.0 -0.0 2.8177831172943115 0.0 -1.4088915586471558 -1.4088915586471558 5.5406975746154785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.254718780517578 pbc="T T T" -Au 0.00000000 0.00000000 0.09133926 0.00099097 -0.00314917 0.05426943 -Au 0.00000000 0.00000000 3.60245991 0.00046370 -0.00034883 -0.05269060 -F 1.40889156 1.40889156 1.84689963 -0.00145469 0.00349801 -0.00157883 -3 -Lattice="-1.6058130264282227 1.6058130264282227 -2.2710914611816406 1.6058125495910645 -1.6058125495910645 -2.271092176437378 -4.079813480377197 -4.0798139572143555 2.2710916996002197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.635913848876953 pbc="T T T" -Hf -1.39904368 -1.39904320 -2.27109122 0.00339157 0.00166023 0.00377458 -Hf -4.04070759 -4.04070711 -2.27109122 -0.00226885 -0.00300694 -0.00707366 -Au -2.71987557 -2.71987557 0.00000064 -0.00112275 0.00134672 0.00329909 -2 -Lattice="3.6544582843780518 -0.0 -0.0 -0.0 3.6544582843780518 0.0 -0.0 0.0 3.6544582843780518" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.550622940063477 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00532170 -0.00613254 -0.00046878 -I 1.82722914 1.82722914 1.82722914 0.00532173 0.00613251 0.00046878 -3 -Lattice="-1.4243149757385254 1.4243149757385254 -2.0091495513916016 1.4243144989013672 -1.4243144989013672 -2.0091500282287598 -4.369226932525635 -4.369227409362793 2.0091497898101807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.503727912902832 pbc="T T T" -Ag -1.45176423 -1.45176387 -2.00914931 0.08603215 0.08576175 0.00055055 -Ag -0.00464445 -0.00464445 0.00000057 -0.08681216 -0.08861079 0.00009938 -Au -2.91281772 -2.91281772 0.00000057 0.00078001 0.00284904 -0.00064991 -2 -Lattice="-1.5323001146316528 1.5323001146316528 -2.167024850845337 1.5322996377944946 -1.5322996377944946 -2.167025566101074 -2.167085886001587 -2.167085886001587 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.375997543334961 pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 0.00808145 0.00760037 0.00650055 -Au -1.08354318 -1.08354270 -2.16702533 -0.00808144 -0.00760039 -0.00650056 -3 -Lattice="-1.6898010969161987 1.6898010969161987 -1.3771897554397583 1.6898010969161987 -1.6898010969161987 -1.3771897554397583 -5.176647186279297 -5.176647186279297 1.3771897554397583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.11030387878418 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 -0.00484466 0.00281500 -0.01303450 -Au -3.47318697 -3.47318697 0.00000000 0.02350214 0.01796485 0.00942925 -Au -1.70346034 -1.70346034 -1.37718976 -0.01865742 -0.02077991 0.00360531 -3 -Lattice="2.365544557571411 -2.365544557571411 2.365544557571411 2.1167681217193604 2.1167681217193604 -0.0 -2.1167681217193604 -0.0 2.1167681217193604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.952902793884277 pbc="T T T" -B 0.47718310 -0.47718310 2.59395242 -0.01761699 -0.00180580 -0.00369277 -B 1.88836181 0.22840627 1.88836300 0.00117227 0.00232237 -0.01755308 -Au 0.00000013 -0.00000013 0.00000138 0.01644472 -0.00051652 0.02124576 -3 -Lattice="-1.7825311422348022 1.7825311422348022 -2.520826816558838 1.7825305461883545 -1.7825305461883545 -2.520827531814575 -4.200436115264893 -4.200436592102051 2.520827054977417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.310338973999023 pbc="T T T" -Yb -1.62676096 -1.62676036 -2.52082634 0.24044120 0.24915287 -0.00010982 -Yb -3.97382092 -3.97382045 -2.52082634 -0.24778900 -0.23956844 -0.01218872 -Au -2.80029058 -2.80029058 0.00000071 0.00734778 -0.00958445 0.01229853 -3 -Lattice="-1.810742974281311 1.810742974281311 -2.560533046722412 1.8107423782348633 -1.8107423782348633 -2.5605337619781494 -4.570852756500244 -4.570853233337402 2.5605335235595703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.70548152923584 pbc="T T T" -Ca -1.83990335 -1.83990288 -2.56053281 0.01177685 0.01152863 0.00060363 -Ca -4.25457001 -4.25456905 -2.56053281 -0.01600558 -0.01799574 0.00105296 -Au -3.04723644 -3.04723644 0.00000072 0.00422874 0.00646712 -0.00165658 -3 -Lattice="3.4795687198638916 -0.0 0.0 0.0 3.4795687198638916 -0.0 -1.7397843599319458 -1.7397843599319458 4.9050188064575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.433554649353027 pbc="T T T" -Gd 0.00000000 0.00000000 3.10432816 0.00433549 -0.00205032 0.20178227 -Gd 1.73978436 1.73978436 1.80069065 0.00142348 0.00395732 -0.21834542 -Au 0.00000000 0.00000000 0.00000000 -0.00575899 -0.00190700 0.01656314 -3 -Lattice="-1.696162462234497 1.696162462234497 -1.3848161697387695 1.696162462234497 -1.696162462234497 -1.3848161697387695 -5.130928993225098 -5.130928993225098 1.3848161697387695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.706504821777344 pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 -0.01382342 -0.01632442 -0.00508632 -Au -3.44025946 -3.44025946 0.00000000 0.03631635 0.03514034 0.00108096 -Au -1.69066978 -1.69066978 -1.38481617 -0.02249295 -0.01881593 0.00400543 -3 -Lattice="3.750371217727661 0.0 0.0 0.0 3.750371217727661 0.0 -1.8751856088638306 -1.8751856088638306 5.701221942901611" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.150321960449219 pbc="T T T" -K 1.87518561 1.87518561 1.90040779 0.00150630 -0.00056080 -0.00949561 -Au 1.87518561 1.87518561 4.95411110 -0.00226925 -0.00221136 0.25992742 -Au 0.00000000 0.00000000 4.54792643 0.00076296 0.00277218 -0.25043184 -3 -Lattice="3.6188509464263916 -0.0 -0.0 0.0 3.6188509464263916 -0.0 -1.8094254732131958 -1.8094254732131958 5.62257719039917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.50821304321289 pbc="T T T" -Er 0.00000000 0.00000000 4.02841234 -0.00246723 0.00104053 -0.21779521 -Er 1.80942547 1.80942547 1.59416509 -0.00010283 0.00074907 0.19920680 -Au 0.00000000 0.00000000 0.00000000 0.00257006 -0.00178959 0.01858845 -2 -Lattice="3.3368587493896484 0.0 -0.0 -0.0 3.3368587493896484 -0.0 -0.0 -0.0 3.3368587493896484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.9974870681762695 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00206150 -0.00586835 0.00011382 -Se 1.66842937 1.66842937 1.66842937 0.00206147 0.00586836 -0.00011383 -3 -Lattice="1.6988457441329956 -1.6988457441329956 1.6988457441329956 3.33650541305542 3.33650541305542 0.0 -3.33650541305542 -0.0 3.33650541305542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.706954002380371 pbc="T T T" -Cd 0.08766381 -0.08766381 3.42416835 0.00420038 0.00367738 -0.00700907 -Cd 1.61118257 1.72532284 1.61118162 0.00378335 -0.00657886 0.00533030 -Au 0.00000030 -0.00000030 -0.00000060 -0.00798371 0.00290147 0.00167879 -3 -Lattice="1.8710426092147827 -1.8710426092147827 1.8710426092147827 3.3103747367858887 3.3103747367858887 -0.0 -3.3103747367858887 -0.0 3.3103747367858887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.088621139526367 pbc="T T T" -Ho 1.72713959 1.58323514 1.72713923 -0.00769116 0.00191073 0.00217007 -Au 1.55920291 -1.55920291 1.55920255 0.00530618 0.00500609 0.00743009 -Au 0.45574403 -0.45574403 3.76611853 0.00238500 -0.00691683 -0.00960017 -3 -Lattice="2.182584524154663 -2.182584524154663 2.182584524154663 3.4072842597961426 3.4072842597961426 0.0 -3.4072842597961426 -0.0 3.4072842597961426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.688405990600586 pbc="T T T" -Y 0.46036604 -0.46036604 3.86764908 0.12752114 -0.13690315 0.13274275 -Y 1.72221923 1.68506491 1.72221816 -0.13164213 0.14600854 -0.12854108 -Au 0.00000038 -0.00000038 -0.00000075 0.00412101 -0.00910540 -0.00420167 -3 -Lattice="-1.7745084762573242 1.7745084762573242 -2.5106005668640137 1.7745078802108765 -1.7745078802108765 -2.51060152053833 -2.926567554473877 -2.926568031311035 2.510601043701172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.500101089477539 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 0.01195902 -0.00028614 -0.00364894 -Au -1.94770408 -1.94770408 0.00000000 0.01349029 0.02136649 0.00259693 -Au -0.97886384 -0.97886330 -2.51060104 -0.02544932 -0.02108035 0.00105201 -2 -Lattice="-2.0478906631469727 2.0478906631469727 -1.3973697423934937 2.0478906631469727 -2.0478906631469727 -1.3973697423934937 -3.1206037998199463 -3.1206037998199463 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.329041481018066 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 0.00150352 -0.00570021 0.00177888 -Au -1.56030190 -1.56030190 -1.39736974 -0.00150352 0.00570020 -0.00177889 -3 -Lattice="2.052380323410034 -2.052380323410034 2.052380323410034 3.411673069000244 3.411673069000244 0.0 -3.411673069000244 0.0 3.411673069000244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.889080047607422 pbc="T T T" -Yb 0.32497543 -0.32497543 3.73664713 0.10630563 -0.12633038 0.12285104 -Yb 1.72740591 1.68426728 1.72740436 -0.11316173 0.12315534 -0.11754122 -Au 0.00000052 -0.00000052 -0.00000104 0.00685606 0.00317512 -0.00530984 -2 -Lattice="3.029667854309082 -0.0 -0.0 -0.0 3.029667854309082 0.0 0.0 -0.0 3.029667854309082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.052849292755127 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00780945 -0.00479782 0.00009726 -He 1.51483393 1.51483393 1.51483393 0.00780944 0.00479780 -0.00009727 -2 -Lattice="3.543505907058716 -0.0 -0.0 -0.0 3.543505907058716 0.0 0.0 0.0 3.543505907058716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.690995216369629 pbc="T T T" -Gd 1.77175295 1.77175295 1.77175295 -0.00051322 0.00501902 -0.01045292 -Au 0.00000000 0.00000000 0.00000000 0.00051321 -0.00501902 0.01045293 -3 -Lattice="-2.1497271060943604 2.1497271060943604 -1.705487608909607 2.1497271060943604 -2.1497271060943604 -1.705487608909607 -3.334416151046753 -3.334416151046753 1.705487608909607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.692462921142578 pbc="T T T" -Au -2.22294331 -2.22294331 0.00000000 -0.01416376 0.00643811 0.00201306 -F -1.37152970 -1.37152970 -1.70548761 0.13122225 0.12453371 -0.00442696 -F -3.07435679 -3.07435679 -1.70548761 -0.11705850 -0.13097176 0.00241392 -3 -Lattice="1.5752041339874268 -1.5752041339874268 1.5752041339874268 3.043574810028076 3.043574810028076 -0.0 -3.043574810028076 -0.0 3.043574810028076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.047008514404297 pbc="T T T" -Li -0.08438208 0.08438208 2.95919371 -0.00244477 0.00418360 -0.00326938 -Li 1.65958548 1.38398933 1.65958655 0.00374298 -0.00146921 0.00566247 -Au -0.00000037 0.00000037 0.00000074 -0.00129823 -0.00271440 -0.00239308 -3 -Lattice="-1.418214201927185 1.418214201927185 -2.0064444541931152 1.4182137250900269 -1.4182137250900269 -2.0064449310302734 -3.876620054244995 -3.8766205310821533 2.0064446926116943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.890767097473145 pbc="T T T" -Ni 1.41821373 -1.41821373 -2.00644445 0.00098027 -0.00148921 -0.00173246 -Au -2.67999959 -2.67999959 0.00000057 -0.02762763 -0.02651421 0.00219614 -Au -1.19662082 -1.19662046 -2.00644398 0.02664734 0.02800341 -0.00046369 -3 -Lattice="-1.6320316791534424 1.6320316791534424 -2.3079607486724854 1.6320312023162842 -1.6320312023162842 -2.3079614639282227 -2.9683661460876465 -2.9683666229248047 2.3079612255096436" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.710017204284668 pbc="T T T" -Mn -1.33633471 -4.60039759 -0.00000036 0.00401617 0.00739038 0.00871549 -Au -2.01332951 -2.01332951 0.00000000 -0.00187197 -0.00065265 0.00106633 -Au -0.95503646 -0.95503598 -2.30796123 -0.00214428 -0.00673762 -0.00978192 -3 -Lattice="3.4117424488067627 -0.0 0.0 -0.0 3.4117424488067627 -0.0 -1.7058712244033813 -1.7058712244033813 4.220223903656006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.36263084411621 pbc="T T T" -Ti 1.70587122 1.70587122 1.40674090 -0.00473406 -0.00062057 0.00567665 -Au 0.00000000 0.00000000 0.01228715 -0.00059185 -0.00200617 0.06225825 -Au 0.00000000 0.00000000 2.80119467 0.00532593 0.00262675 -0.06793490 -2 -Lattice="-1.673998475074768 1.673998475074768 -1.35629141330719 1.673998475074768 -1.673998475074768 -1.35629141330719 -3.4389519691467285 -3.4389519691467285 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.266156196594238 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 -0.00899884 -0.00166027 -0.01459698 -Au -1.71947598 -1.71947598 -1.35629141 0.00899886 0.00166024 0.01459700 -3 -Lattice="1.808781385421753 -1.808781385421753 1.808781385421753 3.3714895248413086 3.3714895248413086 0.0 -3.3714895248413086 0.0 3.3714895248413086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.921919822692871 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00375087 0.00369436 -0.00345729 -Au -0.21943910 0.21943910 3.15205050 -0.00660006 -0.00298732 0.00282171 -Au 2.02822065 1.34326899 2.02822065 0.00284919 -0.00070702 0.00063557 -3 -Lattice="-1.761574625968933 1.761574625968933 -2.490960121154785 1.7615740299224854 -1.7615740299224854 -2.4909610748291016 -3.0618350505828857 -3.061835527420044 2.4909605979919434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.36096954345703 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 -0.00214510 -0.00392808 0.00798275 -Au -2.03460979 -2.03460979 0.00000000 -0.00041000 -0.00124979 -0.00184426 -Au -1.02722573 -1.02722526 -2.49096060 0.00255512 0.00517786 -0.00613849 -2 -Lattice="3.9225802421569824 0.0 0.0 0.0 3.9225802421569824 0.0 0.0 0.0 3.9225802421569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.3054890632629395 pbc="T T T" -Ba 1.96129012 1.96129012 1.96129012 0.00158338 -0.00238279 -0.00907299 -Au 0.00000000 0.00000000 0.00000000 -0.00158338 0.00238280 0.00907301 -3 -Lattice="3.318849802017212 -3.318849802017212 3.318849802017212 2.5203328132629395 2.5203328132629395 -0.0 -2.5203328132629395 0.0 2.5203328132629395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.543676376342773 pbc="T T T" -Pm 1.20223975 -1.20223975 3.72257352 1.28366661 -1.24816394 1.26833069 -Pm 2.11660910 0.40372354 2.11661029 -1.28180623 1.27000344 -1.27236652 -Au -0.00000038 0.00000038 0.00000076 -0.00186036 -0.02183939 0.00403596 -3 -Lattice="-2.5255038738250732 2.5255038738250732 -2.1412856578826904 2.5255038738250732 -2.5255038738250732 -2.1412856578826904 -5.061509132385254 -5.061509132385254 2.1412856578826904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.60948944091797 pbc="T T T" -Au -3.37434006 -3.37434006 0.00000000 0.00113661 -0.01376385 0.03343971 -N -2.95175290 -2.95175290 -2.14128566 -0.82724309 -0.81458771 -0.02231287 -N -3.79692721 -3.79692721 -2.14128566 0.82610643 0.82835162 -0.01112688 -3 -Lattice="-1.8225162029266357 1.8225162029266357 -2.5773961544036865 1.822515606880188 -1.822515606880188 -2.577396869659424 -3.1779537200927734 -3.1779541969299316 2.5773963928222656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.67412281036377 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 -0.01474622 0.01395217 0.00067884 -Au -2.11467576 -2.11467576 0.00000000 -0.00655700 -0.02215341 0.00612069 -Au -1.06327856 -1.06327796 -2.57739639 0.02130323 0.00820120 -0.00679951 -2 -Lattice="3.474151849746704 0.0 0.0 0.0 3.474151849746704 0.0 0.0 0.0 3.474151849746704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.639043807983398 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00990498 -0.00908470 -0.00247326 -Br 1.73707592 1.73707592 1.73707592 0.00990501 0.00908470 0.00247328 -3 -Lattice="2.6027541160583496 -2.602754592895508 2.6027541160583496 2.3167614936828613 2.3167617321014404 -3.010000000358559e-07 -2.3167617321014404 -8.300000331473711e-08 2.3167617321014404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.106391906738281 pbc="T T T" -Au -2.18149996 -0.13526314 2.45202613 -0.04014096 0.03778130 -0.03568536 -Au 0.82765114 -0.82765311 3.14441562 0.02691814 -0.03165960 0.04245654 -C 1.63983762 0.67692232 1.63984048 0.01322291 -0.00612166 -0.00677121 -3 -Lattice="-1.3797614574432373 1.3797614574432373 -1.951758861541748 1.3797610998153687 -1.3797610998153687 -1.9517594575881958 -4.19345760345459 -4.193458080291748 1.9517590999603271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.765289306640625 pbc="T T T" -Ir -1.31540918 -1.31540871 -1.95175862 -0.05940904 -0.05177516 0.00143532 -Ir -0.08241141 -0.08241141 0.00000055 0.04151002 0.04341203 -0.00145666 -Au -2.79563904 -2.79563904 0.00000055 0.01789902 0.00836313 0.00002135 -3 -Lattice="1.6120423078536987 -1.6120423078536987 1.6120423078536987 3.0207574367523193 3.0207574367523193 -0.0 -3.0207574367523193 0.0 3.0207574367523193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.235344886779785 pbc="T T T" -Au 0.11171414 -0.11171414 0.11171414 -0.09924998 0.09858583 -0.10066428 -Au -0.04393806 0.04393806 2.97681952 0.09918971 -0.10151612 0.10077231 -F 1.54426682 1.47649074 1.54426682 0.00006029 0.00293028 -0.00010800 -2 -Lattice="-1.7914718389511108 1.7914718389511108 -2.5335123538970947 1.791471242904663 -1.791471242904663 -2.533513069152832 -2.5335161685943604 -2.5335161685943604 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.261366844177246 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 0.00384197 -0.00391401 0.01267045 -Au -1.26675832 -1.26675773 -2.53351283 -0.00384195 0.00391401 -0.01267046 -3 -Lattice="-1.671749234199524 1.671749234199524 -1.3636226654052734 1.671749234199524 -1.671749234199524 -1.3636226654052734 -8.166679382324219 -8.166679382324219 1.3636226654052734" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.188966274261475 pbc="T T T" -Au -5.03584194 -5.03584194 0.00000000 0.03043987 0.02920786 0.00004080 -Au -3.13083792 -3.13083792 -1.36362267 -0.03043985 -0.02920784 -0.00004080 -He 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="3.549760103225708 0.0 -0.0 0.0 3.549760103225708 -0.0 -1.774880051612854 -1.774880051612854 4.138229846954346" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.502260208129883 pbc="T T T" -Ge 1.77488005 1.77488005 1.37941027 0.00667544 0.00250404 -0.00360970 -Au 1.77488005 1.77488005 4.13361311 -0.00608374 -0.00118736 -0.02293823 -Au 0.00000000 0.00000000 2.76343703 -0.00059169 -0.00131668 0.02654796 -2 -Lattice="2.9969537258148193 -0.0 0.0 -0.0 2.9969537258148193 -0.0 -0.0 -0.0 2.9969537258148193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.783123970031738 pbc="T T T" -Co 1.49847686 1.49847686 1.49847686 0.00677818 -0.00976740 0.00676366 -Au 0.00000000 0.00000000 0.00000000 -0.00677817 0.00976740 -0.00676362 -3 -Lattice="1.5013304948806763 -1.5013304948806763 1.5013304948806763 3.280851364135742 3.280851364135742 0.0 -3.280851364135742 0.0 3.280851364135742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.510967254638672 pbc="T T T" -P -1.09361696 1.09361696 2.18723369 -0.00587622 0.00071019 0.00076523 -P 2.59494781 0.68590349 2.59494710 -0.00136815 -0.00067236 -0.00219169 -Au 1.50133073 1.77952063 4.78218126 0.00724435 -0.00003788 0.00142646 -3 -Lattice="1.9405277967453003 -1.9405277967453003 1.9405277967453003 3.377570390701294 3.377570390701294 -0.0 -3.377570390701294 -0.0 3.377570390701294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.184621810913086 pbc="T T T" -Er 0.16160107 -0.16160145 3.53917146 0.05542649 -0.06739148 0.05523521 -Er 1.77892649 1.59864342 1.77892649 -0.05941303 0.05848350 -0.06390536 -Au -0.00000013 -0.00000026 -0.00000013 0.00398657 0.00890797 0.00867016 -2 -Lattice="3.5139923095703125 -0.0 0.0 -0.0 3.5139923095703125 0.0 -0.0 0.0 3.5139923095703125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.872353553771973 pbc="T T T" -Tm 1.75699615 1.75699615 1.75699615 0.00758780 0.00869862 -0.00992807 -Au 0.00000000 0.00000000 0.00000000 -0.00758780 -0.00869863 0.00992808 -3 -Lattice="-1.8424972295761108 1.8424972295761108 -2.6056675910949707 1.842496633529663 -1.842496633529663 -2.605668306350708 -3.2242746353149414 -3.2242753505706787 2.60566782951355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.560420989990234 pbc="T T T" -Eu 0.00000000 0.00000000 0.00000000 0.01512543 0.02066952 0.00314670 -Au -2.13476014 -2.13476014 0.00000000 -0.00849667 -0.00776064 -0.00067955 -Au -1.08951509 -1.08951449 -2.60566783 -0.00662877 -0.01290886 -0.00246715 -3 -Lattice="1.8889254331588745 -1.8889254331588745 1.8889254331588745 3.3372833728790283 3.3372833728790283 -0.0 -3.3372833728790283 -0.0 3.3372833728790283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.658018112182617 pbc="T T T" -Ho 0.05130431 -0.05130473 3.38858771 0.09117062 -0.09646991 0.10176641 -Ho 1.83762074 1.49966228 1.83762074 -0.10668295 0.08648432 -0.10096189 -Au -0.00000014 -0.00000028 -0.00000014 0.01551230 0.00998557 -0.00080452 -3 -Lattice="2.8716189861297607 -2.8716189861297607 2.8716189861297607 2.2192182540893555 2.2192182540893555 -0.0 -2.2192182540893555 0.0 2.2192182540893555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23712158203125 pbc="T T T" -Au 0.08919228 -0.08919228 0.08919228 -0.26501459 0.26352304 -0.25485036 -Au 1.08548224 -1.08548224 3.30470061 0.25186425 -0.26274163 0.26006374 -O 1.69694638 0.52227187 1.69694638 0.01315037 -0.00078144 -0.00521332 -3 -Lattice="-1.7234985828399658 1.7234985828399658 -2.4353322982788086 1.7234981060028076 -1.7234981060028076 -2.435333013534546 -3.275218963623047 -3.275219440460205 2.4353325366973877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.70182991027832 pbc="T T T" -Mg -1.16961563 -1.16961503 -2.43533182 0.03840927 0.03539769 -0.00026829 -Mg -3.19734406 -3.19734359 -2.43533182 -0.03461041 -0.03646824 -0.00136199 -Au -2.18347955 -2.18347955 0.00000069 -0.00379886 0.00107057 0.00163024 -3 -Lattice="1.5705392360687256 -1.5705392360687256 1.5705392360687256 3.2426278591156006 3.2426278591156006 0.0 -3.2426278591156006 0.0 3.2426278591156006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.07890510559082 pbc="T T T" -Ti 1.60438943 1.63823867 1.60438943 -0.00912180 -0.00350181 -0.00273548 -Au 1.30878305 -1.30878282 1.30878305 0.00104117 -0.00140419 0.00576013 -Au 0.22790711 -0.22790682 3.47053480 0.00808059 0.00490601 -0.00302462 -2 -Lattice="-1.4238096475601196 1.4238096475601196 -2.012455940246582 1.4238100051879883 -1.4238100051879883 -2.012455463409424 -2.8252854347229004 -2.8252854347229004 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.765023231506348 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00374125 0.00499135 0.00298094 -Au -1.41264248 -1.41264296 -2.01245570 -0.00374126 -0.00499134 -0.00298096 -3 -Lattice="1.5981547832489014 -1.5981547832489014 1.5981547832489014 2.8121109008789062 2.8121109008789062 0.0 -2.8121109008789062 -0.0 2.8121109008789062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.382266998291016 pbc="T T T" -Mn -0.13663924 0.13663924 2.67547297 -0.01013657 0.00506993 -0.00594238 -Mn 1.73479319 1.07731783 1.73479450 0.01161963 -0.00837679 -0.00451129 -Au -0.00000043 0.00000043 0.00000086 -0.00148305 0.00330690 0.01045379 -3 -Lattice="-1.3379888534545898 1.3379888534545898 -1.8913196325302124 1.3379884958267212 -1.3379884958267212 -1.8913202285766602 -3.771385431289673 -3.771385908126831 1.891319990158081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.907421112060547 pbc="T T T" -Mn -1.06678915 -1.06678867 -1.89131939 -0.31646091 -0.31044123 -0.00123374 -Mn -0.19034092 -0.19034092 0.00000053 0.32703048 0.32404947 -0.00238557 -Au -2.51425767 -2.51425767 0.00000053 -0.01056953 -0.01360828 0.00361925 -3 -Lattice="2.904222249984741 -0.0 0.0 -0.0 2.904222249984741 -0.0 -1.4521111249923706 -1.4521111249923706 4.833225727081299" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.763069152832031 pbc="T T T" -Au 0.00000000 0.00000000 0.16100661 -0.00043483 -0.00215929 0.09776932 -Au 0.00000000 0.00000000 3.06114411 -0.00365570 -0.00106931 -0.08920169 -O 1.45211112 1.45211112 1.61107540 0.00409052 0.00322860 -0.00856778 -3 -Lattice="3.3375258445739746 0.0 -0.0 0.0 3.3375258445739746 -0.0 -1.6687629222869873 -1.6687629222869873 4.205473899841309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.56007957458496 pbc="T T T" -V 1.66876292 1.66876292 1.40182459 -0.00518831 -0.00161865 -0.00113967 -Au 0.00000000 0.00000000 0.02290308 0.00038518 -0.00175211 0.00285214 -Au 0.00000000 0.00000000 2.78074598 0.00480314 0.00337075 -0.00171251 -2 -Lattice="3.1929590702056885 -0.0 0.0 0.0 3.1929590702056885 -0.0 0.0 -0.0 3.1929590702056885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.643235206604004 pbc="T T T" -W 1.59647954 1.59647954 1.59647954 0.02122457 -0.00484950 0.01529780 -Au 0.00000000 0.00000000 0.00000000 -0.02122457 0.00484954 -0.01529767 -3 -Lattice="1.7186297178268433 -1.7186297178268433 1.7186297178268433 3.261981725692749 3.261981725692749 -0.0 -3.261981725692749 -0.0 3.261981725692749" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.703811645507812 pbc="T T T" -Sc 1.66020417 1.60177743 1.66020417 -0.00470211 0.00629051 -0.00092361 -Au 4.69417334 1.82978976 1.43219185 -0.00122572 -0.00581117 0.00393191 -Au 0.34486461 -0.34486461 3.60684633 0.00592784 -0.00047941 -0.00300834 -3 -Lattice="3.665600061416626 -3.665600061416626 3.665600061416626 2.47835111618042 2.47835111618042 -0.0 -2.47835111618042 0.0 2.47835111618042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.961061477661133 pbc="T T T" -In 1.71092272 -1.71092272 4.18927622 -0.06002900 0.06321013 -0.06251245 -In 1.95467567 0.52367538 1.95467830 0.06555697 -0.06299499 0.06478637 -Au -0.00000088 0.00000088 0.00000175 -0.00552798 -0.00021514 -0.00227392 -2 -Lattice="3.292210578918457 0.0 0.0 0.0 3.292210578918457 0.0 0.0 0.0 3.292210578918457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.30756950378418 pbc="T T T" -As 1.64610529 1.64610529 1.64610529 0.00336425 0.00034494 0.00848902 -Au 0.00000000 0.00000000 0.00000000 -0.00336425 -0.00034494 -0.00848902 -2 -Lattice="-1.4024732112884521 1.4024732112884521 -1.9832805395126343 1.4024735689163208 -1.4024735689163208 -1.9832799434661865 -2.441856622695923 -2.441856622695923 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.90054702758789 pbc="T T T" -Ni 0.00000000 0.00000000 0.00000000 0.00708027 0.00419614 -0.00106593 -Au -1.22092807 -1.22092843 -1.98328030 -0.00708028 -0.00419614 0.00106592 -3 -Lattice="-1.651246428489685 1.651246428489685 -2.335137367248535 1.6512459516525269 -1.6512459516525269 -2.3351380825042725 -4.049095630645752 -4.04909610748291 2.3351376056671143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.233552932739258 pbc="T T T" -Sc -1.49537802 -1.49537754 -2.33513689 0.23400480 0.24387823 0.00389039 -Sc -3.90341640 -3.90341568 -2.33513689 -0.24583749 -0.23557423 -0.00042328 -Au -2.69939685 -2.69939685 0.00000066 0.01183274 -0.00830400 -0.00346711 -2 -Lattice="-1.7627934217453003 1.7627934217453003 -2.4929730892181396 1.7627928256988525 -1.7627928256988525 -2.492973804473877 -2.4929723739624023 -2.4929723739624023 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.08031940460205 pbc="T T T" -Ho 0.00000000 0.00000000 0.00000000 -0.00913524 0.00354875 0.00039695 -Au -1.24648643 -1.24648583 -2.49297357 0.00913524 -0.00354877 -0.00039694 -2 -Lattice="3.481081962585449 0.0 -0.0 0.0 3.481081962585449 -0.0 -0.0 -0.0 3.481081962585449" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.094827651977539 pbc="T T T" -Sn 1.74054098 1.74054098 1.74054098 -0.00005350 -0.00753986 -0.00139138 -Au 0.00000000 0.00000000 0.00000000 0.00005350 0.00753986 0.00139138 -3 -Lattice="1.5527136325836182 -1.5527136325836182 1.5527136325836182 3.0981104373931885 3.0981104373931885 -0.0 -3.0981104373931885 0.0 3.0981104373931885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.383272171020508 pbc="T T T" -Rh -0.25634614 0.25634614 2.84176373 -0.00101336 0.00250508 -0.00653867 -Rh 1.80906081 1.28904963 1.80906034 -0.00402712 -0.00487468 -0.00594966 -Au -1.54539633 -1.55271423 4.65082407 0.00504047 0.00236963 0.01248834 -2 -Lattice="-1.7850315570831299 1.7850315570831299 -2.5244216918945312 1.7850310802459717 -1.7850310802459717 -2.5244226455688477 -2.524343967437744 -2.524343967437744 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.121492385864258 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 -0.00139937 -0.00309525 0.00402965 -Au -1.26217234 -1.26217175 -2.52442217 0.00139937 0.00309525 -0.00402967 -3 -Lattice="2.7423207759857178 -0.0 -0.0 0.0 2.7423207759857178 0.0 -1.3711603879928589 -1.3711603879928589 5.850072860717773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.869272232055664 pbc="T T T" -Rh 0.00000000 0.00000000 3.79377604 0.00152578 -0.00148637 0.13483806 -Rh 1.37116039 1.37116039 2.05629683 -0.00485379 0.00122849 -0.13909502 -Au 0.00000000 0.00000000 0.00000000 0.00332803 0.00025786 0.00425699 -3 -Lattice="1.47584068775177 -1.47584068775177 1.47584068775177 4.673266410827637 4.673266410827637 -0.0 -4.673266410827637 -0.0 4.673266410827637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.2885026931762695 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.02032388 -0.01776550 -0.03461896 -Ne -0.46952659 0.46952659 4.20373964 -0.02227026 0.02740920 0.00634530 -Ne 1.94536734 2.72789884 1.94536734 0.00194637 -0.00964370 0.02827368 -2 -Lattice="-2.0535876750946045 2.0535876750946045 -1.3482540845870972 2.0535876750946045 -2.0535876750946045 -1.3482540845870972 -2.056630849838257 -2.056630849838257 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.708225250244141 pbc="T T T" -H 0.00000000 0.00000000 0.00000000 0.00176744 0.00362967 -0.00001377 -Au -1.02831542 -1.02831542 -1.34825408 -0.00176744 -0.00362967 0.00001375 -2 -Lattice="-2.552730083465576 2.552730083465576 -1.4754992723464966 2.552730083465576 -2.552730083465576 -1.4754992723464966 -2.0974955558776855 -2.0974955558776855 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.678054809570312 pbc="T T T" -Au -1.04874778 -1.04874778 -1.47550023 -0.00996166 -0.00614652 0.01231089 -C 0.00000000 0.00000000 -0.00000095 0.00996169 0.00614648 -0.01231080 -3 -Lattice="2.755668878555298 -0.0 0.0 0.0 2.755668878555298 0.0 -1.377834439277649 -1.377834439277649 5.8129472732543945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.341890335083008 pbc="T T T" -Fe 1.37783444 1.37783444 1.93764913 0.00076951 -0.00106138 -0.00528509 -Au 0.00000000 0.00000000 0.13959698 -0.00166631 -0.00021817 -0.02861589 -Au 0.00000000 0.00000000 3.73570132 0.00089680 0.00127959 0.03390098 -2 -Lattice="3.005443811416626 0.0 0.0 0.0 3.005443811416626 0.0 0.0 0.0 3.005443811416626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.90395736694336 pbc="T T T" -Ni 1.50272191 1.50272191 1.50272191 0.00522653 -0.00023172 0.00135860 -Au 0.00000000 0.00000000 0.00000000 -0.00522652 0.00023169 -0.00135862 -3 -Lattice="1.8446979522705078 -1.8446979522705078 1.8446979522705078 3.324553966522217 3.324553966522217 0.0 -3.324553966522217 0.0 3.324553966522217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.780942916870117 pbc="T T T" -Tb 1.72308457 1.60147023 1.72308457 -0.00281371 0.01216259 0.01349211 -Au 1.53725123 -1.53725064 1.53725123 0.00191271 -0.00297956 -0.00390550 -Au 0.42906171 -0.42906103 3.75361586 0.00090098 -0.00918304 -0.00958661 -3 -Lattice="-1.3847805261611938 1.3847805261611938 -1.9588686227798462 1.3847800493240356 -1.3847800493240356 -1.958869218826294 -4.474362850189209 -4.474363327026367 1.9588688611984253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.688722610473633 pbc="T T T" -Mo 0.00000000 0.00000000 0.00000000 -0.00000773 0.00440533 0.00345974 -Au -3.03401399 -3.03401399 0.00000000 0.14500847 0.14467365 0.00245075 -Au -1.44034958 -1.44034910 -1.95886886 -0.14500071 -0.14907902 -0.00591052 -3 -Lattice="3.3190412521362305 -3.3190412521362305 3.3190412521362305 2.244253635406494 2.244253635406494 0.0 -2.244253635406494 -0.0 2.244253635406494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.47481632232666 pbc="T T T" -Si 1.85443234 0.38982230 1.85443234 0.00900383 -0.00459159 -0.00084021 -Au 0.09005021 -0.09004933 0.09005021 -0.22140294 0.21415879 -0.22052717 -Au 1.37456071 -1.37455988 3.61881447 0.21239917 -0.20956723 0.22136743 -2 -Lattice="-1.7793668508529663 1.7793668508529663 -1.4124536514282227 1.7793668508529663 -1.7793668508529663 -1.4124536514282227 -2.724550724029541 -2.724550724029541 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.514805793762207 pbc="T T T" -Au -1.36227596 -1.36227596 -1.41245484 0.00064853 0.00430293 0.00361860 -F -0.00000060 -0.00000060 -0.00000119 -0.00064852 -0.00430293 -0.00361858 -2 -Lattice="3.556926727294922 -0.0 0.0 -0.0 3.556926727294922 0.0 0.0 0.0 3.556926727294922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.965571403503418 pbc="T T T" -Sm 1.77846336 1.77846336 1.77846336 0.00664635 0.00438641 0.00056331 -Au 0.00000000 0.00000000 0.00000000 -0.00664636 -0.00438639 -0.00056329 -3 -Lattice="3.4720423221588135 -0.0 -0.0 0.0 3.4720423221588135 0.0 -1.7360211610794067 -1.7360211610794067 4.44114875793457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.480340003967285 pbc="T T T" -Cd 1.73602116 1.73602116 1.48038268 0.00280343 0.00333983 0.00146331 -Au 0.00000000 0.00000000 -0.00095035 -0.00442141 -0.00311037 -0.05802273 -Au 0.00000000 0.00000000 2.96171570 0.00161799 -0.00022946 0.05655942 -3 -Lattice="1.6689788103103638 -1.6689788103103638 1.6689788103103638 3.2005720138549805 3.2005720138549805 0.0 -3.2005720138549805 0.0 3.2005720138549805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.752853393554688 pbc="T T T" -Mg 1.62318408 1.57738841 1.62318408 -0.00171581 -0.00003336 0.00064791 -Au 0.01715146 -0.01715117 0.01715146 -0.00334587 -0.00118821 0.00304228 -Au 0.02864450 -0.02864421 3.22921658 0.00506167 0.00122157 -0.00369017 -3 -Lattice="-1.9177387952804565 1.9177387952804565 -2.7086894512176514 1.9177381992340088 -1.9177381992340088 -2.7086904048919678 -3.2994232177734375 -3.2994236946105957 2.7086899280548096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.108574867248535 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 -0.00352788 0.02161142 0.00975052 -Au -2.18385267 -2.18385267 0.00000000 0.00565833 -0.00528279 -0.00525647 -Au -1.11557102 -1.11557043 -2.70868993 -0.00213040 -0.01632860 -0.00449404 -2 -Lattice="-1.5173778533935547 1.5173778533935547 -2.1456291675567627 1.517378330230713 -1.517378330230713 -2.1456284523010254 -2.890428066253662 -2.890428066253662 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.562948226928711 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 -0.00194434 -0.00040647 -0.00327757 -Au -1.44521379 -1.44521427 -2.14562893 0.00194433 0.00040647 0.00327761 -3 -Lattice="-1.8446052074432373 1.8446052074432373 -2.664025068283081 1.8446046113967896 -1.8446046113967896 -2.6640260219573975 -3.0309858322143555 -3.0309863090515137 2.6640255451202393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.972257614135742 pbc="T T T" -Tl -2.02065825 -2.02065825 0.00000000 0.00623429 0.00394545 -0.00158868 -Au -0.99077523 -0.99077463 -2.66402555 0.03347953 0.03769807 0.00202296 -Au -0.01955563 -0.01955563 0.00000000 -0.03971383 -0.04164352 -0.00043430 -3 -Lattice="2.7727861404418945 -0.0 -0.0 -0.0 2.7727861404418945 0.0 -1.3863930702209473 -1.3863930702209473 7.241692543029785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.969219207763672 pbc="T T T" -As 0.00000000 0.00000000 4.99693489 0.00002325 0.00027065 0.05853474 -As 1.38639307 1.38639307 2.24475813 0.00132701 -0.00027249 -0.05752692 -Au 0.00000000 0.00000000 0.00000000 -0.00135026 0.00000185 -0.00100784 -2 -Lattice="-2.4988725185394287 2.4988725185394287 -1.7368841171264648 2.4988725185394287 -2.4988725185394287 -1.7368841171264648 -2.4192380905151367 -2.4192380905151367 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.90674352645874 pbc="T T T" -Au -1.20961952 -1.20961952 -1.73688495 -0.00193021 0.00364713 0.01405016 -S -0.00000042 -0.00000042 -0.00000085 0.00193020 -0.00364711 -0.01405016 -3 -Lattice="1.8221242427825928 -1.8221242427825928 1.8221242427825928 3.3359453678131104 3.3359453678131104 0.0 -3.3359453678131104 -0.0 3.3359453678131104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.111383438110352 pbc="T T T" -Gd 1.71935749 1.61658943 1.71935713 0.00275896 0.00201182 0.00045353 -Au 1.51843834 -1.51843703 1.51843810 -0.00279237 -0.00315621 0.00124393 -Au 0.40645534 -0.40645397 3.74240041 0.00003345 0.00114443 -0.00169744 -2 -Lattice="-1.78956937789917 1.78956937789917 -2.5308351516723633 1.7895689010620117 -1.7895689010620117 -2.5308358669281006 -2.5308375358581543 -2.5308375358581543 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.7646942138671875 pbc="T T T" -Pb -1.26541877 -1.26541817 -2.53083467 0.00470834 -0.00041663 0.00399886 -Au 0.00000036 0.00000036 0.00000072 -0.00470834 0.00041662 -0.00399885 -3 -Lattice="-1.418533444404602 1.418533444404602 -2.0066633224487305 1.4185329675674438 -1.4185329675674438 -2.0066637992858887 -4.273374557495117 -4.273375034332275 2.0066635608673096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.600846290588379 pbc="T T T" -Pt 0.00000000 0.00000000 0.00000000 0.00416155 0.00275666 -0.00346990 -Au -2.86962867 -2.86962867 0.00000000 0.02348161 0.02318083 0.00110273 -Au -1.40374637 -1.40374589 -2.00666356 -0.02764316 -0.02593752 0.00236716 -3 -Lattice="3.7203145027160645 0.0 0.0 0.0 3.7203145027160645 0.0 -1.8601572513580322 -1.8601572513580322 4.871598243713379" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.84739112854004 pbc="T T T" -Ce 0.00000000 0.00000000 3.15804482 -0.00630830 -0.00278003 0.42909461 -Ce 1.86015725 1.86015725 1.71355331 -0.00183254 0.00450656 -0.41836667 -Au 0.00000000 0.00000000 0.00000000 0.00814084 -0.00172654 -0.01072797 -3 -Lattice="1.915424108505249 -1.915424108505249 1.915424108505249 3.242128372192383 3.242128372192383 -0.0 -3.242128372192383 0.0 3.242128372192383" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.831364631652832 pbc="T T T" -Sc 0.28762987 -0.28762987 3.52975655 0.10495595 -0.10680932 0.10803318 -Sc 1.62779546 1.61433291 1.62779379 -0.10836017 0.11968070 -0.10130978 -Au 0.00000056 -0.00000056 -0.00000113 0.00340419 -0.01287139 -0.00672336 -2 -Lattice="-1.3685698509216309 1.3685698509216309 -1.9354355335235596 1.3685702085494995 -1.3685702085494995 -1.9354349374771118 -3.020265817642212 -3.020265817642212 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.087312698364258 pbc="T T T" -W 0.00000000 0.00000000 0.00000000 0.00212608 -0.00019131 0.00067602 -Au -1.51013267 -1.51013315 -1.93543530 -0.00212607 0.00019130 -0.00067610 -2 -Lattice="-2.341174840927124 2.341174840927124 -1.867737889289856 2.341174840927124 -2.341174840927124 -1.867737889289856 -2.700000762939453 -2.700000762939453 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.126935005187988 pbc="T T T" -Au -1.35000038 -1.35000038 -1.86773908 0.00118968 0.00267343 0.01298128 -Br 0.00000000 0.00000000 -0.00000114 -0.00118969 -0.00267343 -0.01298128 -3 -Lattice="3.534705877304077 0.0 0.0 0.0 3.534705877304077 -0.0 -1.7673529386520386 -1.7673529386520386 4.3702239990234375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.269174575805664 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00330007 0.00401032 0.00269127 -Au 0.00000000 0.00000000 2.89727020 -0.00332309 -0.00300205 -0.04628785 -Au 1.76735294 1.76735294 1.47295403 0.00002303 -0.00100828 0.04359657 -3 -Lattice="1.5726641416549683 -1.5726641416549683 1.5726641416549683 3.123490810394287 3.123490810394287 -0.0 -3.123490810394287 -0.0 3.123490810394287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.264820098876953 pbc="T T T" -Ir -0.25483131 0.25483131 2.86865997 -0.00411027 0.00785922 -0.00050887 -Ir 1.82749593 1.29599500 1.82749641 -0.00331553 -0.00673945 -0.00632982 -Au 0.00000018 -0.00000018 0.00000073 0.00742577 -0.00111973 0.00683865 -3 -Lattice="1.6721440553665161 -1.6721440553665161 1.6721440553665161 4.604726791381836 4.604726791381836 -0.0 -4.604726791381836 -0.0 4.604726791381836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.9426727294921875 pbc="T T T" -Ar -0.69883651 0.69883651 3.90589046 0.00333336 0.00351600 0.00236320 -Ar 2.37098122 2.23374534 2.37098169 0.00407322 0.00100751 -0.00305107 -Au 0.00000035 -0.00000035 0.00000075 -0.00740656 -0.00452346 0.00068784 -3 -Lattice="-1.6176897287368774 1.6176897287368774 -2.286954879760742 1.6176892518997192 -1.6176892518997192 -2.2869555950164795 -3.028404474258423 -3.028404951095581 2.2869551181793213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.93795108795166 pbc="T T T" -Li -1.06884325 -1.06884277 -2.28695440 0.04226026 0.04180732 -0.00036473 -Li -2.96903205 -2.96903133 -2.28695440 -0.04224493 -0.04481516 0.00054250 -Au -2.01893735 -2.01893735 0.00000065 -0.00001530 0.00300786 -0.00017776 -3 -Lattice="-1.449436068534851 1.449436068534851 -2.045647382736206 1.4494357109069824 -1.4494357109069824 -2.0456480979919434 -4.289841651916504 -4.289842128753662 2.0456478595733643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45290756225586 pbc="T T T" -Nb 0.00000000 0.00000000 0.00000000 -0.00023368 -0.00318165 0.01160433 -Au -2.89269686 -2.89269686 0.00000000 0.19375420 0.19677961 -0.00384651 -Au -1.39714539 -1.39714491 -2.04564786 -0.19352055 -0.19359794 -0.00775781 -3 -Lattice="-1.3209401369094849 1.3209401369094849 -1.8686186075210571 1.3209397792816162 -1.3209397792816162 -1.8686192035675049 -3.756469964981079 -3.7564704418182373 1.8686188459396362" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.140380859375 pbc="T T T" -Co -1.11931181 -1.11931133 -1.86861837 -0.12985867 -0.12951119 0.00042083 -Co -0.13284393 -0.13284393 0.00000053 0.12641391 0.12797302 0.00021190 -Au -2.50431275 -2.50431275 0.00000053 0.00344481 0.00153819 -0.00063276 -3 -Lattice="1.481228232383728 -1.481228232383728 1.481228232383728 3.104381799697876 3.104381799697876 0.0 -3.104381799697876 0.0 3.104381799697876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.06841278076172 pbc="T T T" -V -0.10875270 0.10875270 2.99562788 0.07585675 -0.06988309 0.07315642 -V 1.58998322 1.51439857 1.58998191 -0.07292941 0.06678996 -0.07211342 -Au 1.48122942 1.62315249 4.58560991 -0.00292724 0.00309312 -0.00104296 -3 -Lattice="-1.8448495864868164 1.8448495864868164 -2.608947277069092 1.8448491096496582 -1.8448491096496582 -2.608947992324829 -3.2289535999298096 -3.228954315185547 2.608947515487671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.497079849243164 pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 0.00613173 0.01377284 0.00186091 -Au -2.13733268 -2.13733268 0.00000000 -0.00615677 -0.01046561 0.00039558 -Au -1.09162164 -1.09162104 -2.60894752 0.00002503 -0.00330724 -0.00225652 -3 -Lattice="-1.9229696989059448 1.9229696989059448 -2.719480514526367 1.922969102859497 -1.922969102859497 -2.7194814682006836 -3.8710713386535645 -3.8710718154907227 2.7194809913635254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.312067031860352 pbc="T T T" -La -1.39501250 -1.39501190 -2.71948028 -0.47731644 -0.48673511 0.00987421 -La -3.76641655 -3.76641607 -2.71948028 0.48585752 0.49744716 0.00271794 -Au -2.58071423 -2.58071423 0.00000077 -0.00854107 -0.01071204 -0.01259215 -3 -Lattice="-1.7913509607315063 1.7913509607315063 -2.53330135345459 1.7913504838943481 -1.7913504838943481 -2.533302068710327 -3.44046688079834 -3.440467357635498 2.533301591873169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.916918754577637 pbc="T T T" -Bi -2.29364371 -2.29364371 0.00000000 0.01044449 -0.00069033 -0.00440673 -Au -1.04358649 -1.04358590 -2.53330159 -0.00816687 -0.00206301 0.00398324 -Au -0.10323401 -0.10323401 0.00000000 -0.00227762 0.00275334 0.00042349 -3 -Lattice="-1.9418286085128784 1.9418286085128784 -2.7461190223693848 1.9418280124664307 -1.9418280124664307 -2.746119976043701 -3.1323206424713135 -3.132321357727051 2.746119499206543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.455806732177734 pbc="T T T" -Tb -1.18024850 -1.18024790 -2.74611878 -0.03441508 -0.03799823 0.00007542 -Tb -2.99617887 -2.99617815 -2.74611878 0.02992288 0.03249731 -0.00233135 -Au -2.08821344 -2.08821344 0.00000078 0.00449220 0.00550092 0.00225592 -2 -Lattice="2.9259090423583984 0.0 -0.0 -0.0 2.9259090423583984 0.0 -0.0 0.0 2.9259090423583984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.242297172546387 pbc="T T T" -Be 1.46295452 1.46295452 1.46295452 -0.00300123 -0.00855764 0.00155538 -Au 0.00000000 0.00000000 0.00000000 0.00300123 0.00855765 -0.00155539 -3 -Lattice="1.5305083990097046 -1.5305083990097046 1.5305083990097046 3.2112720012664795 3.2112720012664795 -0.0 -3.2112720012664795 0.0 3.2112720012664795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.18442153930664 pbc="T T T" -V 1.58059406 1.63067925 1.58059406 0.00172119 0.00761466 0.00207172 -Au 1.30625248 -1.30625105 1.30625248 0.00409842 -0.01525997 0.01149000 -Au 0.17417216 -0.17417084 3.38544416 -0.00581953 0.00764534 -0.01356179 -3 -Lattice="1.8188151121139526 -1.8188151121139526 1.8188151121139526 3.4352147579193115 3.4352147579193115 0.0 -3.4352147579193115 -0.0 3.4352147579193115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.527649879455566 pbc="T T T" -Pr -0.07601745 0.07601745 3.35919809 0.04533544 -0.04843298 0.06036746 -Pr 1.89483202 1.54038286 1.89483273 -0.06310353 0.04611532 -0.04425144 -Au -0.00000026 0.00000026 0.00000053 0.01776810 0.00231764 -0.01611597 -3 -Lattice="-1.8390449285507202 1.8390449285507202 -2.5993926525115967 1.8390443325042725 -1.8390443325042725 -2.599393606185913 -3.209265947341919 -3.209266424179077 2.599393129348755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.888689994812012 pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 -0.00035357 -0.00319173 0.00106313 -Au -2.11472344 -2.11472344 0.00000000 -0.03198144 -0.02929062 0.00100134 -Au -1.09454298 -1.09454238 -2.59939313 0.03233500 0.03248233 -0.00206447 -3 -Lattice="3.8035244941711426 -0.0 -0.0 -0.0 3.8035244941711426 -0.0 -1.9017622470855713 -1.9017622470855713 6.0666823387146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.975107192993164 pbc="T T T" -Cs 1.90176225 1.90176225 2.02222800 -0.00207875 0.00011605 -0.01316685 -Au 1.90176225 1.90176225 5.20061874 -0.00088463 -0.00180521 0.54240513 -Au 0.00000000 0.00000000 4.91051960 0.00296335 0.00168916 -0.52923816 -3 -Lattice="2.6694905757904053 -2.6694905757904053 2.6694905757904053 2.83223557472229 2.83223557472229 0.0 -2.83223557472229 0.0 2.83223557472229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.188652038574219 pbc="T T T" -Sb 1.83390951 0.99832743 1.83390951 0.01189488 -0.00101740 0.00118318 -Au 2.65238428 -2.65238285 2.65238428 -0.02879553 0.01808822 -0.02420881 -Au 0.85268980 -0.85268843 3.68492532 0.01690065 -0.01707083 0.02302562 -3 -Lattice="2.8959803581237793 -0.0 -0.0 -0.0 2.8959803581237793 -0.0 -1.4479901790618896 -1.4479901790618896 6.06656551361084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4555721282959 pbc="T T T" -Nb 1.44799018 1.44799018 2.02218866 0.01100812 -0.00632027 0.01363132 -Au 0.00000000 0.00000000 0.04637355 -0.00601981 0.00146756 -0.27623200 -Au 0.00000000 0.00000000 3.99800396 -0.00498830 0.00485272 0.26260069 -3 -Lattice="1.5275959968566895 -1.5275959968566895 1.5275959968566895 3.1742472648620605 3.1742472648620605 -0.0 -3.1742472648620605 -0.0 3.1742472648620605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.957364082336426 pbc="T T T" -Cr 1.56728125 1.60696578 1.56728125 -0.00365356 -0.01083704 -0.00430190 -Au -3.27537513 0.10112745 3.07311964 0.07741331 -0.07724178 0.08189254 -Au 0.06144291 -0.06144320 3.23569036 -0.07375968 0.08807877 -0.07759064 -2 -Lattice="-1.7684136629104614 1.7684136629104614 -2.500885009765625 1.7684130668640137 -1.7684130668640137 -2.5008857250213623 -2.5008955001831055 -2.5008955001831055 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.366453170776367 pbc="T T T" -Tb 0.00000000 0.00000000 0.00000000 0.00228176 -0.00166946 -0.00195365 -Au -1.25044799 -1.25044751 -2.50088525 -0.00228175 0.00166944 0.00195366 -2 -Lattice="-1.773103952407837 1.773103952407837 -1.3574583530426025 1.773103952407837 -1.773103952407837 -1.3574583530426025 -3.391801118850708 -3.391801118850708 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.836405754089355 pbc="T T T" -P 0.00000000 0.00000000 0.00000000 -0.00413019 -0.00587066 -0.00219860 -Au -1.69590068 -1.69590068 -1.35745835 0.00413019 0.00587066 0.00219864 -3 -Lattice="1.7529476881027222 -1.7529476881027222 1.7529476881027222 3.246156930923462 3.246156930923462 -0.0 -3.246156930923462 0.0 3.246156930923462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.45966625213623 pbc="T T T" -Mg 0.17354541 -0.17354541 3.41970181 -0.04186524 0.03799245 -0.04699798 -Mg 1.57940280 1.66675425 1.57940209 0.04411200 -0.04092877 0.04157108 -Au 0.00000021 -0.00000021 -0.00000041 -0.00224675 0.00293630 0.00542688 -3 -Lattice="-1.4917176961898804 1.4917176961898804 -2.1191229820251465 1.4917172193527222 -1.4917172193527222 -2.119123697280884 -3.750620126724243 -3.7506206035614014 2.1191234588623047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.942071914672852 pbc="T T T" -Zn 1.49171722 -1.49171722 -2.11912322 0.00399471 0.00042815 0.00093992 -Au -2.58659983 -2.58659983 0.00000060 0.07233056 0.07406715 0.00060349 -Au -1.16402090 -1.16402042 -2.11912274 -0.07632529 -0.07449533 -0.00154341 -2 -Lattice="3.2545833587646484 0.0 -0.0 0.0 3.2545833587646484 -0.0 -0.0 -0.0 3.2545833587646484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.831253528594971 pbc="T T T" -Mg 1.62729168 1.62729168 1.62729168 -0.00135172 -0.00142166 -0.00468684 -Au 0.00000000 0.00000000 0.00000000 0.00135173 0.00142167 0.00468684 -2 -Lattice="3.5706210136413574 -0.0 0.0 0.0 3.5706210136413574 -0.0 -0.0 -0.0 3.5706210136413574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.123785018920898 pbc="T T T" -Nd 1.78531051 1.78531051 1.78531051 0.00054753 -0.00201572 -0.00217535 -Au 0.00000000 0.00000000 0.00000000 -0.00054753 0.00201570 0.00217534 -3 -Lattice="3.6205101013183594 -0.0 -0.0 0.0 3.6205101013183594 -0.0 -1.8102550506591797 -1.8102550506591797 6.465970993041992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.705583572387695 pbc="T T T" -Ca 0.00000000 0.00000000 4.75878811 -0.00125156 -0.00090606 -0.01933503 -Ca 1.81025505 1.81025505 1.70718312 -0.00296109 0.00221848 0.02023154 -Au 1.81025505 -1.81025505 6.46597099 0.00421267 -0.00131241 -0.00089654 -3 -Lattice="3.462786912918091 0.0 -0.0 0.0 3.462786912918091 -0.0 -1.7313934564590454 -1.7313934564590454 4.192018985748291" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.503173828125 pbc="T T T" -Ga 1.73139346 1.73139346 1.39734042 -0.00097987 0.00146358 0.00181742 -Au 1.73139346 1.73139346 4.21099567 -0.00120240 -0.00337570 0.05059209 -Au 0.00000000 0.00000000 2.77570415 0.00218226 0.00191213 -0.05240948 -3 -Lattice="3.164182186126709 -0.0 0.0 0.0 3.164182186126709 -0.0 -1.5820910930633545 -1.5820910930633545 10.27684211730957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0763893127441406 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00127875 -0.00372973 -0.00417614 -Kr 0.00000000 0.00000000 6.92974997 0.00061045 0.00236991 0.05693170 -Kr 1.58209109 1.58209109 3.34709191 0.00066829 0.00135987 -0.05275556 -2 -Lattice="-1.7387815713882446 1.7387815713882446 -2.4590063095092773 1.7387809753417969 -1.7387809753417969 -2.4590072631835938 -2.4590096473693848 -2.4590096473693848 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.41942024230957 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 0.00564965 0.00315508 -0.01938241 -Au -1.22950518 -1.22950459 -2.45900679 -0.00564965 -0.00315506 0.01938240 -2 -Lattice="3.5478434562683105 0.0 -0.0 0.0 3.5478434562683105 -0.0 0.0 -0.0 3.5478434562683105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.464542388916016 pbc="T T T" -Y 1.77392173 1.77392173 1.77392173 -0.00089622 0.00236033 0.00065255 -Au 0.00000000 0.00000000 0.00000000 0.00089621 -0.00236035 -0.00065256 -3 -Lattice="-1.8502037525177002 1.8502037525177002 -2.6165781021118164 1.850203275680542 -1.850203275680542 -2.6165788173675537 -3.2444846630096436 -3.2444851398468018 2.6165783405303955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.394278526306152 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 -0.00232005 0.00019667 0.00613641 -Au -2.14582467 -2.14582467 0.00000000 0.09084329 0.08891378 -0.00275303 -Au -1.09866035 -1.09865975 -2.61657834 -0.08852325 -0.08911045 -0.00338339 -3 -Lattice="2.799785614013672 0.0 -0.0 0.0 2.799785614013672 -0.0 -1.399892807006836 -1.399892807006836 6.948530673980713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.885943412780762 pbc="T T T" -Au 1.39989281 1.39989281 6.87040091 0.00272475 -0.00268170 0.30381945 -Au 0.00000000 0.00000000 4.71048403 -0.00627934 -0.00271931 -0.29197812 -Se 1.39989281 1.39989281 2.31617689 0.00355458 0.00540101 -0.01184129 -3 -Lattice="-1.4900168180465698 1.4900168180465698 -2.1047818660736084 1.4900163412094116 -1.4900163412094116 -2.1047825813293457 -4.322227954864502 -4.32222843170166 2.1047821044921875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.326507568359375 pbc="T T T" -Hg -2.88148475 -2.88148475 0.00000000 -0.00036972 -0.00268281 0.00218816 -Au -1.41439104 -1.41439056 -2.10478210 0.03179015 0.03285313 0.00031578 -Au -0.02635051 -0.02635051 0.00000000 -0.03142045 -0.03017032 -0.00250393 -2 -Lattice="-1.371961236000061 1.371961236000061 -1.9410487413406372 1.3719615936279297 -1.3719615936279297 -1.9410481452941895 -2.5215327739715576 -2.5215327739715576 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.789175033569336 pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00523581 -0.00131393 -0.00184787 -Au -1.26076627 -1.26076663 -1.94104838 -0.00523581 0.00131391 0.00184789 -3 -Lattice="2.089003324508667 -2.089003324508667 2.089003324508667 3.3353166580200195 3.3353166580200195 0.0 -3.3353166580200195 0.0 3.3353166580200195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.144432067871094 pbc="T T T" -La 1.80810714 1.52720940 1.80810666 -0.00237889 0.01856019 0.01298544 -Au 1.74083686 -1.74083686 1.74083650 0.00174041 -0.00622780 -0.00194136 -Au 0.62906402 -0.62906402 3.96438026 0.00063851 -0.01233238 -0.01104411 -1 -Lattice="1.6196575164794922 1.6196575164794922 1.6196575164794922 1.6196575164794922 -1.6196575164794922 -1.6196575164794922 -1.6196575164794922 1.6196575164794922 -1.6196575164794922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.8989951610565186 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="3.3268826007843018 0.0 0.0 0.0 3.3268826007843018 0.0 0.0 0.0 3.3268826007843018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.0010175704956055 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00717918 -0.00711984 0.00024519 -Cl 1.66344130 1.66344130 1.66344130 0.00717919 0.00711984 -0.00024518 -2 -Lattice="3.317502737045288 0.0 0.0 0.0 3.317502737045288 0.0 0.0 0.0 3.317502737045288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.493785381317139 pbc="T T T" -Cd 1.65875137 1.65875137 1.65875137 0.00199149 -0.00126486 0.00105307 -Au 0.00000000 0.00000000 0.00000000 -0.00199149 0.00126486 -0.00105307 -3 -Lattice="3.245447874069214 0.0 -0.0 0.0 3.245447874069214 0.0 -1.622723937034607 -1.622723937034607 6.278832912445068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.002695083618164 pbc="T T T" -In 0.00000000 0.00000000 4.40197659 0.00089247 -0.00085055 0.06510212 -In 1.62272406 1.62272406 1.87685621 -0.00143824 -0.00165300 -0.06707152 -Au 0.00000000 0.00000000 0.00000000 0.00054578 0.00250355 0.00196939 -2 -Lattice="-1.4227426052093506 1.4227426052093506 -2.012091875076294 1.4227430820465088 -1.4227430820465088 -2.0120911598205566 -2.95613694190979 -2.95613694190979 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.484053611755371 pbc="T T T" -Nb 0.00000000 0.00000000 0.00000000 0.01065647 0.00868386 0.00302009 -Au -1.47806823 -1.47806871 -2.01209164 -0.01065647 -0.00868386 -0.00302006 -2 -Lattice="-1.7888498306274414 1.7888498306274414 -2.529815912246704 1.7888493537902832 -1.7888493537902832 -2.5298166275024414 -2.5298149585723877 -2.5298149585723877 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.059394836425781 pbc="T T T" -Bi -1.26490736 -1.26490688 -2.52981567 0.00611468 -0.00639682 -0.00065609 -Au 0.00000036 0.00000036 0.00000072 -0.00611468 0.00639682 0.00065609 -2 -Lattice="3.5202019214630127 0.0 0.0 0.0 3.5202019214630127 -0.0 0.0 -0.0 3.5202019214630127" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.911109447479248 pbc="T T T" -Er 1.76010096 1.76010096 1.76010096 0.00250654 -0.00225172 -0.00084295 -Au 0.00000000 0.00000000 0.00000000 -0.00250653 0.00225172 0.00084294 -3 -Lattice="1.5348697900772095 -1.5348697900772095 1.5348697900772095 3.1397902965545654 3.1397902965545654 -0.0 -3.1397902965545654 -0.0 3.1397902965545654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.41247844696045 pbc="T T T" -Mn 1.55822039 1.58157051 1.55822039 -0.01328980 -0.00396850 -0.00384985 -Au -0.02084806 0.02084861 -0.02084806 0.09275587 -0.09300943 0.09696531 -Au -0.00250147 0.00250202 3.13728881 -0.07946610 0.09697798 -0.09311555 -3 -Lattice="1.5868760347366333 -1.5868760347366333 1.5868760347366333 3.3909828662872314 3.3909828662872314 -0.0 -3.3909828662872314 -0.0 3.3909828662872314" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.421550750732422 pbc="T T T" -As 1.65928638 1.73169589 1.65928638 0.01101108 0.00677906 -0.00371925 -Au 0.52895880 2.86202335 3.91994166 -0.00340566 -0.00204313 0.00168815 -Au -0.60136884 0.60136825 2.78961396 -0.00760543 -0.00473593 0.00203109 -2 -Lattice="-1.3872536420822144 1.3872536420822144 -1.9618735313415527 1.3872541189193726 -1.3872541189193726 -1.961872935295105 -2.779468297958374 -2.779468297958374 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.656373977661133 pbc="T T T" -Rh -4.16672087 -1.39221358 -1.96187294 -0.00123334 -0.00591609 -0.00512121 -Au -1.38973284 -1.38973331 -1.96187270 0.00123334 0.00591607 0.00512117 -3 -Lattice="1.80565345287323 -1.80565345287323 1.80565345287323 4.408823013305664 4.408823013305664 -0.0 -4.408823013305664 -0.0 4.408823013305664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0544281005859375 pbc="T T T" -Au 0.00000000 4.40882349 4.40882349 0.00736351 0.00073172 -0.00447233 -Kr -0.11830592 0.11830627 4.29051733 -0.00244466 -0.00362667 0.00381047 -Kr 1.92395937 2.48486376 1.92395973 -0.00491884 0.00289491 0.00066185 -3 -Lattice="3.28767728805542 -3.28767728805542 3.28767728805542 2.6966240406036377 2.6966240406036377 -0.0 -2.6966240406036377 0.0 2.6966240406036377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.387828826904297 pbc="T T T" -Sn 1.40494525 -1.40494525 4.10157061 0.06142221 -0.05817238 0.05446948 -Sn 1.88273120 0.81389278 1.88273239 -0.05731170 0.05524359 -0.05867598 -Au -0.00000041 0.00000041 0.00000082 -0.00411052 0.00292879 0.00420648 -3 -Lattice="3.8224639892578125 -0.0 0.0 0.0 3.8224639892578125 -0.0 -1.9112319946289062 -1.9112319946289062 4.600022792816162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.20169448852539 pbc="T T T" -Dy 0.00000000 0.00000000 3.21786427 0.00995740 -0.00746097 -0.01760868 -Dy 1.91123199 1.91123199 1.38215828 -0.00114982 -0.00491657 0.00384861 -Au 0.00000000 0.00000000 0.00000000 -0.00880758 0.01237753 0.01376005 -3 -Lattice="1.5143078565597534 -1.5143078565597534 1.5143078565597534 2.9453036785125732 2.9453036785125732 -0.0 -2.9453036785125732 -0.0 2.9453036785125732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.96270751953125 pbc="T T T" -Cr -0.22354653 0.22354653 2.72175646 0.00888052 -0.00156033 0.00292615 -Cr 1.73785472 1.20744884 1.73785424 -0.00027371 -0.00831899 -0.00329986 -Au 0.00000017 -0.00000017 -0.00000035 -0.00860682 0.00987932 0.00037372 -2 -Lattice="3.5780110359191895 0.0 0.0 0.0 3.5780110359191895 0.0 0.0 0.0 3.5780110359191895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.062318801879883 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00412547 -0.00341300 0.00177670 -Au 1.78900552 1.78900552 1.78900552 -0.00412547 0.00341300 -0.00177670 -3 -Lattice="-1.5731465816497803 1.5731465816497803 -2.2281787395477295 1.573146104812622 -1.573146104812622 -2.228179454803467 -4.3591742515563965 -4.359174728393555 2.2281789779663086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.552972793579102 pbc="T T T" -Te 0.00000000 0.00000000 0.00000000 0.00879894 0.00670268 -0.00424958 -Au -2.80790281 -2.80790281 0.00000000 -0.07572197 -0.06977607 0.00443854 -Au -1.55127192 -1.55127144 -2.22817898 0.06692302 0.06307339 -0.00018902 -3 -Lattice="2.586582899093628 -2.586582899093628 2.586582899093628 3.2346391677856445 3.2346391677856445 -0.0 -3.2346391677856445 -0.0 3.2346391677856445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.611766815185547 pbc="T T T" -Pb 0.16701728 -0.16701728 0.16701728 -0.04040036 0.03702455 -0.04269356 -Pb 0.47915947 -0.47915947 3.71379876 0.03854635 -0.03890157 0.03387502 -Au 1.94040799 1.29423130 1.94040799 0.00185401 0.00187702 0.00881854 -3 -Lattice="1.5769175291061401 -1.5769175291061401 1.5769175291061401 2.811662435531616 2.811662435531616 0.0 -2.811662435531616 0.0 2.811662435531616" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.9468994140625 pbc="T T T" -Fe -0.14788996 0.14788996 2.66377234 -0.00291494 0.01031661 -0.00393771 -Fe 1.72480750 1.08685493 1.72480750 0.00295869 -0.00596129 0.00142105 -Au 0.00000000 0.00000000 0.00000000 -0.00004371 -0.00435528 0.00251666 -3 -Lattice="3.5041184425354004 0.0 -0.0 0.0 3.5041184425354004 -0.0 -1.7520592212677002 -1.7520592212677002 4.344610214233398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.133907318115234 pbc="T T T" -Sc 1.75205922 1.75205922 1.44820356 0.00031196 0.00390009 0.00496631 -Au 0.00000000 0.00000000 0.02701759 -0.00070162 -0.00159473 -0.05593432 -Au 0.00000000 0.00000000 2.86938953 0.00038966 -0.00230536 0.05096799 -3 -Lattice="-1.391880989074707 1.391880989074707 -1.9684062004089355 1.3918805122375488 -1.3918805122375488 -1.9684067964553833 -4.187186241149902 -4.1871867179870605 1.9684065580368042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.903044700622559 pbc="T T T" -Pd -1.37093735 -1.37093687 -1.96840596 -0.02704856 -0.02511065 -0.00034129 -Pd -0.02479258 -0.02479258 0.00000056 0.02365068 0.02309782 -0.00014542 -Au -2.79145789 -2.79145789 0.00000056 0.00339790 0.00201282 0.00048672 -3 -Lattice="1.792266607284546 -1.792266607284546 1.792266607284546 3.3523778915405273 3.3523778915405273 -0.0 -3.3523778915405273 -0.0 3.3523778915405273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.522218704223633 pbc="T T T" -Sm 1.71488154 1.63749552 1.71488154 0.00639570 0.01281525 0.00406788 -Au 1.49355567 -1.49355638 1.49355567 -0.00154929 -0.00330221 -0.00133118 -Au 0.37609622 -0.37609696 3.72847414 -0.00484640 -0.00951303 -0.00273669 -2 -Lattice="3.8635053634643555 0.0 -0.0 0.0 3.8635053634643555 0.0 -0.0 0.0 3.8635053634643555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.204537391662598 pbc="T T T" -K 1.93175268 1.93175268 1.93175268 -0.00015405 -0.00173311 -0.00191218 -Au 0.00000000 0.00000000 0.00000000 0.00015406 0.00173310 0.00191218 -3 -Lattice="2.7887446880340576 -0.0 0.0 0.0 2.7887446880340576 0.0 -1.3943723440170288 -1.3943723440170288 5.8163909912109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.479412078857422 pbc="T T T" -Tc 0.00000000 0.00000000 3.71350336 -0.00055645 -0.00552285 0.07740240 -Tc 1.39437234 1.39437234 2.10288763 -0.00666183 0.00601135 -0.08778044 -Au 0.00000000 0.00000000 0.00000000 0.00721827 -0.00048849 0.01037802 -2 -Lattice="-1.8532265424728394 1.8532265424728394 -1.5126646757125854 1.8532265424728394 -1.8532265424728394 -1.5126646757125854 -5.004558563232422 -5.004558563232422 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.919351577758789 pbc="T T T" -Au -2.50228000 -2.50228000 -1.51266468 -0.00380244 -0.00073933 -0.00178326 -Kr -5.00455952 -5.00455952 0.00000000 0.00380245 0.00073931 0.00178313 -3 -Lattice="-1.4270894527435303 1.4270894527435303 -2.010748863220215 1.427088975906372 -1.427088975906372 -2.010749578475952 -4.387397289276123 -4.387397766113281 2.010749340057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.168066024780273 pbc="T T T" -Ag 0.00000000 0.00000000 0.00000000 -0.00015425 -0.00159875 0.00122073 -Au -2.93499708 -2.93499708 0.00000000 0.02893257 0.02872083 -0.00006286 -Au -1.45240068 -1.45240021 -2.01074934 -0.02877831 -0.02712209 -0.00115787 -3 -Lattice="3.007441997528076 -3.007441997528076 3.007441997528076 2.7743468284606934 2.7743468284606934 0.0 -2.7743468284606934 0.0 2.7743468284606934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.628660202026367 pbc="T T T" -Au 5.71307278 -0.16437811 2.93872547 -0.20276408 0.19792846 -0.20513953 -Au 1.14889657 -1.14889550 3.92324305 0.19515000 -0.20450622 0.20431535 -I 1.92726386 0.84708416 1.92726326 0.00761408 0.00657778 0.00082418 -3 -Lattice="-1.515769600868225 1.515769600868225 -2.145465612411499 1.515769600868225 -1.515769600868225 -2.145465612411499 -4.007218837738037 -4.007218837738037 2.145465612411499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.718371391296387 pbc="T T T" -Ga -1.38587546 -1.38587546 -2.14546442 0.02084821 0.02217060 -0.00146902 -Ga -3.95708370 -3.95708370 -2.14546442 -0.02004719 -0.02080067 0.00025526 -Au -2.67147970 -2.67147970 0.00000132 -0.00080100 -0.00136992 0.00121376 -3 -Lattice="2.611950397491455 -0.0 -0.0 -0.0 2.611950397491455 -0.0 -1.3059751987457275 -1.3059751987457275 11.28141975402832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.209573745727539 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00192067 -0.00064235 -0.03271009 -He 0.00000000 0.00000000 7.30895901 0.00037433 0.00047418 0.01709722 -He 1.30597520 1.30597520 3.97246051 0.00154634 0.00016818 0.01561290 -3 -Lattice="1.9526395797729492 -1.9526395797729492 1.9526395797729492 3.0190775394439697 3.0190775394439697 -0.0 -3.0190775394439697 -0.0 3.0190775394439697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.401323318481445 pbc="T T T" -Al 0.48603711 -0.48603711 3.50511599 -0.07571429 0.07066823 -0.07878208 -Al 1.46660161 1.55247605 1.46660292 0.07092183 -0.07040572 0.07862322 -Au -0.00000045 0.00000045 0.00000091 0.00479244 -0.00026250 0.00015886 -2 -Lattice="3.3480780124664307 -0.0 0.0 -0.0 3.3480780124664307 -0.0 -0.0 -0.0 3.3480780124664307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.398665904998779 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00123062 0.00214615 0.00428450 -Au 1.67403901 1.67403901 1.67403901 -0.00123062 -0.00214614 -0.00428450 -3 -Lattice="2.8993842601776123 -0.0 -0.0 -0.0 2.8993842601776123 -0.0 -1.4496921300888062 -1.4496921300888062 5.570943355560303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.581154823303223 pbc="T T T" -Si 0.00000000 0.00000000 3.68917346 -0.00058944 -0.00286253 0.08461982 -Si 1.44969213 1.44969213 1.88177013 -0.00425530 -0.00093618 -0.07785809 -Au 0.00000000 0.00000000 0.00000000 0.00484474 0.00379872 -0.00676161 -3 -Lattice="2.619133949279785 -0.0 -0.0 -0.0 2.619133949279785 -0.0 -1.3095669746398926 -1.3095669746398926 5.4159111976623535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.462589263916016 pbc="T T T" -Fe 0.00000000 0.00000000 3.39212656 0.00132089 -0.00278975 -0.01441802 -Fe 1.30956697 1.30956697 2.02378488 -0.00524066 0.00121914 0.01313430 -Au 0.00000000 0.00000000 0.00000000 0.00391966 0.00157058 0.00128373 -2 -Lattice="-1.9318159818649292 1.9318159818649292 -2.731999397277832 1.9318153858184814 -1.9318153858184814 -2.7320003509521484 -2.7319998741149902 -2.7319998741149902 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.202656269073486 pbc="T T T" -K 0.00000000 0.00000000 0.00000000 0.00323198 -0.00413099 0.00277431 -Au -1.36600029 -1.36599970 -2.73199987 -0.00323198 0.00413098 -0.00277430 -2 -Lattice="2.879589796066284 0.0 -0.0 0.0 2.879589796066284 -0.0 -0.0 -0.0 2.879589796066284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.539722442626953 pbc="T T T" -B 1.43979490 1.43979490 1.43979490 -0.01521296 -0.00476015 0.00195542 -Au 0.00000000 0.00000000 0.00000000 0.01521298 0.00476012 -0.00195548 -3 -Lattice="3.6781704425811768 0.0 -0.0 0.0 3.6781704425811768 -0.0 -1.8390852212905884 -1.8390852212905884 4.547675609588623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.195340156555176 pbc="T T T" -Gd 1.83908522 1.83908522 1.51589179 -0.00051422 0.00958343 -0.00163033 -Au 0.00000000 0.00000000 -0.01764230 0.00316824 -0.00420201 -0.05932868 -Au 0.00000000 0.00000000 3.04942584 -0.00265400 -0.00538142 0.06095901 -3 -Lattice="-1.412419319152832 1.412419319152832 -1.9961915016174316 1.412419319152832 -1.412419319152832 -1.9961915016174316 -4.111898899078369 -4.111898899078369 1.9961915016174316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.71933364868164 pbc="T T T" -Re -1.26670718 -1.26670718 -1.99618995 -0.56064713 -0.57919198 -0.01601422 -Re -0.10392437 -0.10392437 0.00000151 0.55859005 0.56719762 0.00499287 -Au -2.74126506 -2.74126506 0.00000151 0.00205703 0.01199441 0.01102135 -3 -Lattice="3.3408687114715576 -0.0 -0.0 0.0 3.3408687114715576 -0.0 -1.6704343557357788 -1.6704343557357788 5.113042831420898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.209321975708008 pbc="T T T" -Pm 0.00000000 0.00000000 3.09897399 0.00874875 0.01194159 0.67062962 -Pm 1.67043436 1.67043436 2.01406860 -0.00702114 0.00066283 -0.65315568 -Au 0.00000000 0.00000000 0.00000000 -0.00172763 -0.01260442 -0.01747393 -2 -Lattice="-1.4241300821304321 1.4241300821304321 -2.0140247344970703 1.4241305589675903 -1.4241305589675903 -2.014024019241333 -2.9112651348114014 -2.9112651348114014 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.2247314453125 pbc="T T T" -Ag -1.42413008 1.42413008 -2.01402402 -0.00323477 -0.00424123 0.00157878 -Au -1.45563233 -1.45563269 -2.01402378 0.00323477 0.00424122 -0.00157880 -2 -Lattice="3.2895896434783936 0.0 0.0 0.0 3.2895896434783936 0.0 0.0 0.0 3.2895896434783936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.45981216430664 pbc="T T T" -Ge 1.64479482 1.64479482 1.64479482 0.00406487 0.00234146 -0.00006147 -Au 0.00000000 0.00000000 0.00000000 -0.00406487 -0.00234146 0.00006147 -3 -Lattice="3.509993553161621 0.0 -0.0 -0.0 3.509993553161621 0.0 -1.7549967765808105 -1.7549967765808105 5.474954605102539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.231518745422363 pbc="T T T" -Au 1.75499678 1.75499678 5.18580055 -0.00343490 -0.00360772 -0.01019749 -Au 0.00000000 0.00000000 3.93912292 -0.00374635 -0.00170408 0.00895718 -I 1.75499678 1.75499678 1.82498443 0.00718127 0.00531180 0.00124030 -3 -Lattice="3.6453189849853516 -0.0 0.0 0.0 3.6453189849853516 0.0 -1.8226594924926758 -1.8226594924926758 4.493191242218018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.676278114318848 pbc="T T T" -Yb 1.82265949 1.82265949 1.49772978 -0.01922267 0.01256928 0.00010983 -Au 0.00000000 0.00000000 -0.00573466 0.00316365 -0.00888972 0.03109885 -Au 0.00000000 0.00000000 3.00119424 0.01605901 -0.00367957 -0.03120868 -3 -Lattice="4.82974100112915 -4.82974100112915 4.82974100112915 3.3839304447174072 3.3839304447174072 0.0 -3.3839304447174072 0.0 3.3839304447174072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.23379373550415 pbc="T T T" -Rb 2.57719374 -2.57719374 5.96112204 0.23038499 -0.22178778 0.21628077 -Rb 2.25254869 1.13138187 2.25254607 -0.22244428 0.23161680 -0.22102812 -Au 0.00000084 -0.00000084 -0.00000168 -0.00794071 -0.00982903 0.00474735 -3 -Lattice="3.689352035522461 -0.0 -0.0 -0.0 3.689352035522461 -0.0 -1.8446760177612305 -1.8446760177612305 4.567283630371094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.500394821166992 pbc="T T T" -Sm 1.84467614 1.84467614 1.52242744 0.00124259 0.00831701 0.00082516 -Au 1.84467614 1.84467614 4.54783297 0.00038187 -0.00503791 -0.01240548 -Au 0.00000000 0.00000000 3.06430531 -0.00162446 -0.00327908 0.01158033 -3 -Lattice="-1.7520498037338257 1.7520498037338257 -2.477774143218994 1.752049207687378 -1.752049207687378 -2.4777748584747314 -3.0720999240875244 -3.0721004009246826 2.4777743816375732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.132216453552246 pbc="T T T" -Sc -3.07210159 -3.07210207 2.47777367 0.00286937 0.00705403 0.00212969 -Au -2.06713772 -2.06713772 -0.00000070 0.03888510 0.03776958 0.00134779 -Au -1.00496602 -1.00496554 -2.47777510 -0.04175447 -0.04482360 -0.00347748 -3 -Lattice="1.5946403741836548 -1.5946403741836548 1.5946403741836548 3.1838905811309814 3.1838905811309814 0.0 -3.1838905811309814 0.0 3.1838905811309814" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.394137382507324 pbc="T T T" -Pd 1.59284353 1.59104598 1.59284353 -0.00129772 -0.00234739 0.00159366 -Au 4.77126837 1.59651172 1.58737779 0.00226219 -0.00172635 0.00406468 -Au 0.00905903 -0.00906013 3.19294953 -0.00096447 0.00407373 -0.00565834 -3 -Lattice="3.225050926208496 -0.0 0.0 -0.0 3.225050926208496 0.0 -1.612525463104248 -1.612525463104248 6.744848251342773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.417098999023438 pbc="T T T" -Sb 0.00000000 0.00000000 4.75725508 -0.00332543 0.00217681 0.04508948 -Sb 1.61252546 1.61252546 1.98759282 -0.00086046 0.00269460 -0.03584558 -Au 0.00000000 0.00000000 0.00000000 0.00418589 -0.00487140 -0.00924387 -2 -Lattice="3.491966724395752 -0.0 0.0 -0.0 3.491966724395752 0.0 -0.0 0.0 3.491966724395752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.051633834838867 pbc="T T T" -Sb 1.74598336 1.74598336 1.74598336 0.00193831 0.00447570 0.00419038 -Au 0.00000000 0.00000000 0.00000000 -0.00193832 -0.00447569 -0.00419039 -3 -Lattice="1.544776201248169 -1.544776201248169 1.544776201248169 3.2180137634277344 3.2180137634277344 -0.0 -3.2180137634277344 -0.0 3.2180137634277344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.513952255249023 pbc="T T T" -Ti -0.11717913 0.11717913 3.10083365 0.35322475 -0.35610130 0.35274822 -Ti 1.66195607 1.55605769 1.66195500 -0.35153991 0.35916874 -0.34464729 -Au 0.00000037 -0.00000037 -0.00000075 -0.00168490 -0.00306731 -0.00810099 -2 -Lattice="-1.4388601779937744 1.4388601779937744 -2.0348093509674072 1.4388606548309326 -1.4388606548309326 -2.034808874130249 -2.895388603210449 -2.895388603210449 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.282976150512695 pbc="T T T" -Ta 0.00000000 0.00000000 0.00000000 0.00093793 0.00590390 0.00130190 -Au -1.44769406 -1.44769454 -2.03480911 -0.00093793 -0.00590391 -0.00130190 -3 -Lattice="-2.0766756534576416 2.0766756534576416 -2.9370968341827393 2.0766751766204834 -2.0766751766204834 -2.9370977878570557 -5.838226795196533 -5.83822774887085 2.9370973110198975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.205423355102539 pbc="T T T" -Rb -2.53388429 -2.53388357 -2.93709636 -0.06948075 -0.06913313 -0.00264259 -Rb -5.25041914 -5.25041866 -2.93709636 0.07192261 0.07484253 0.00356311 -Au -3.89215136 -3.89215136 0.00000083 -0.00244184 -0.00570940 -0.00092052 -3 -Lattice="1.597625494003296 -1.597625494003296 1.597625494003296 3.194737434387207 3.194737434387207 -0.0 -3.194737434387207 -0.0 3.194737434387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.459066390991211 pbc="T T T" -Pt 1.59745479 1.59728324 1.59745479 -0.00179774 -0.00136262 -0.00346099 -Au 1.58811808 -1.58811760 1.58811808 -0.02728352 0.02893656 -0.02325820 -Au 0.00967955 -0.00967899 3.20441699 0.02908123 -0.02757393 0.02671918 -2 -Lattice="3.1252076625823975 0.0 0.0 0.0 3.1252076625823975 0.0 0.0 0.0 3.1252076625823975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.478861808776855 pbc="T T T" -Rh 1.56260383 1.56260383 1.56260383 0.00733285 -0.01153062 -0.00361780 -Au 0.00000000 0.00000000 0.00000000 -0.00733288 0.01153064 0.00361782 -3 -Lattice="1.6450119018554688 -1.6450119018554688 1.6450119018554688 3.0383148193359375 3.0383148193359375 0.0 -3.0383148193359375 -0.0 3.0383148193359375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.69545555114746 pbc="T T T" -Tc -0.19026546 0.19026546 2.84805012 0.00282834 0.00961006 0.00211348 -Tc 1.83527768 1.20303702 1.83527863 -0.01245238 0.00425331 -0.00766929 -Au 0.00000019 -0.00000019 0.00000105 0.00962406 -0.01386338 0.00555579 -2 -Lattice="3.0227222442626953 -0.0 -0.0 0.0 3.0227222442626953 0.0 0.0 0.0 3.0227222442626953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.037182807922363 pbc="T T T" -Mn 1.51136112 1.51136112 1.51136112 0.01058420 -0.00010525 0.00128216 -Au 0.00000000 0.00000000 0.00000000 -0.01058422 0.00010524 -0.00128217 -2 -Lattice="-1.7537950277328491 1.7537950277328491 -1.4247534275054932 1.7537950277328491 -1.7537950277328491 -1.4247534275054932 -3.5537960529327393 -3.5537960529327393 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.50217342376709 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 0.00603158 0.00513780 0.00056407 -Au -1.77689803 -1.77689803 -1.42475343 -0.00603158 -0.00513781 -0.00056408 -2 -Lattice="3.227968454360962 -0.0 0.0 -0.0 3.227968454360962 0.0 0.0 0.0 3.227968454360962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.091571807861328 pbc="T T T" -Ag 1.61398423 1.61398423 1.61398423 -0.00021466 -0.00067690 0.00192780 -Au 0.00000000 0.00000000 0.00000000 0.00021465 0.00067690 -0.00192780 -3 -Lattice="2.9014546871185303 -0.0 0.0 -0.0 2.9014546871185303 0.0 -1.4507273435592651 -1.4507273435592651 4.973557949066162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.322640419006348 pbc="T T T" -Be 1.45072734 1.45072734 1.65785241 0.00340918 -0.00621010 0.00793350 -Au 0.00000000 0.00000000 0.24066947 -0.00225419 0.00255363 -0.05443752 -Au 0.00000000 0.00000000 3.07503533 -0.00115500 0.00365648 0.04650405 -3 -Lattice="-1.421948790550232 1.421948790550232 -2.0110666751861572 1.4219483137130737 -1.4219483137130737 -2.0110673904418945 -4.299038410186768 -4.299038887023926 2.0110669136047363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.644888877868652 pbc="T T T" -P 0.00000000 0.00000000 0.00000000 0.00465630 0.00629262 -0.00218351 -Au -2.91815424 -2.91815424 0.00000000 -0.08053549 -0.07979979 0.00113907 -Au -1.38088441 -1.38088393 -2.01106691 0.07587919 0.07350720 0.00104444 -3 -Lattice="-1.6371397972106934 1.6371397972106934 -2.3120055198669434 1.6371393203735352 -1.6371393203735352 -2.3120062351226807 -4.5373430252075195 -4.537343502044678 2.3120059967041016" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.322408676147461 pbc="T T T" -Sn -1.70187557 -1.70187509 -2.31200528 0.01331975 0.01049764 -0.00054108 -Sn -4.34791565 -4.34791517 -2.31200528 -0.01388617 -0.01540225 -0.00134513 -Au -3.02489519 -3.02489519 0.00000065 0.00056641 0.00490464 0.00188621 -3 -Lattice="-1.7305166721343994 1.7305166721343994 -2.4438672065734863 1.7305161952972412 -1.7305161952972412 -2.4438679218292236 -4.347581386566162 -4.34758186340332 2.4438676834106445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.893123626708984 pbc="T T T" -Tl -3.06853652 -3.06853652 0.00000000 -0.02168132 -0.02215705 -0.00006214 -Tl -1.27904296 -1.27904236 -2.44386768 0.02538519 0.02502056 -0.00012393 -Au -4.34758043 -4.34758091 2.44386768 -0.00370389 -0.00286350 0.00018606 -3 -Lattice="-1.8962395191192627 1.8962395191192627 -2.683234691619873 1.896238923072815 -1.896238923072815 -2.6832354068756104 -3.7443687915802 -3.7443692684173584 2.683234930038452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.444025039672852 pbc="T T T" -Ba -1.89623952 1.89623952 -2.68323398 -0.00721477 -0.00014371 0.00045626 -Au -2.29007506 -2.29007506 0.00000076 -0.10578495 -0.10720049 0.00104213 -Au -1.45429420 -1.45429361 -2.68323421 0.11299973 0.10734420 -0.00149841 -3 -Lattice="3.2762861251831055 -0.0 0.0 -0.0 3.2762861251831055 0.0 -1.6381430625915527 -1.6381430625915527 4.4912261962890625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.20742416381836 pbc="T T T" -Mo 0.00000000 0.00000000 2.85954857 0.00384188 0.00671407 -0.32289562 -Mo 1.63814306 1.63814306 1.63167751 0.00745001 -0.00132170 0.31775531 -Au 1.63814306 -1.63814306 4.49122620 -0.01129193 -0.00539242 0.00514022 -3 -Lattice="2.9702882766723633 0.0 -0.0 0.0 2.9702882766723633 -0.0 -1.4851441383361816 -1.4851441383361816 4.519068241119385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.683135986328125 pbc="T T T" -Cr 0.00000000 0.00000000 2.76951575 -0.00987139 -0.00539720 -0.25965691 -Cr 1.48514414 1.48514414 1.74955237 0.00913482 -0.00175761 0.27103347 -Au 0.00000000 0.00000000 0.00000000 0.00073656 0.00715470 -0.01137657 -3 -Lattice="3.120845317840576 -0.0 -0.0 -0.0 3.120845317840576 -0.0 -1.560422658920288 -1.560422658920288 4.436794757843018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.42364501953125 pbc="T T T" -V 0.00000000 0.00000000 2.79673624 -0.00549963 -0.00394361 0.28280979 -V 1.56042266 1.56042266 1.64005864 0.00458078 0.00824626 -0.27305171 -Au 0.00000000 0.00000000 0.00000000 0.00091886 -0.00430266 -0.00975802 -3 -Lattice="1.9454386234283447 -1.9454386234283447 1.9454386234283447 3.331512451171875 3.331512451171875 -0.0 -3.331512451171875 -0.0 3.331512451171875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.55398941040039 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00633452 0.00572221 0.00452878 -Au -0.13778573 0.13778573 3.19372678 -0.00863815 -0.00221712 0.00215146 -Au 2.08322430 1.24828815 2.08322430 0.00230363 -0.00350509 -0.00668024 -3 -Lattice="3.14894700050354 0.0 -0.0 0.0 3.14894700050354 -0.0 -1.57447350025177 -1.57447350025177 6.163589954376221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.55704116821289 pbc="T T T" -Te 1.57447350 1.57447350 2.05452943 0.00575960 0.00571837 -0.00818792 -Au 1.57447350 1.57447350 6.02479601 -0.00348273 -0.00393005 0.10995691 -Au 0.00000000 0.00000000 4.24785280 -0.00227684 -0.00178830 -0.10176899 -3 -Lattice="3.3234519958496094 -0.0 -0.0 0.0 3.3234519958496094 -0.0 -1.6617259979248047 -1.6617259979248047 4.371518611907959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.884597778320312 pbc="T T T" -Al 1.66172600 1.66172600 1.45717287 -0.00119402 -0.00753068 -0.00061524 -Au 0.00000000 0.00000000 0.08691674 -0.00188277 0.00322211 -0.00307932 -Au 0.00000000 0.00000000 2.82742906 0.00307680 0.00430858 0.00369458 -3 -Lattice="3.0155038833618164 0.0 -0.0 -0.0 3.0155038833618164 -0.0 -1.5077519416809082 -1.5077519416809082 6.544049263000488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.973280429840088 pbc="T T T" -Hg 0.00000000 0.00000000 0.08606203 -0.00080467 0.00020951 0.09540939 -Hg 0.00000000 0.00000000 4.27663755 0.00120343 -0.00197619 -0.09469059 -Au 1.50775194 1.50775194 2.18134999 -0.00039876 0.00176671 -0.00071880 -2 -Lattice="3.213449716567993 -0.0 -0.0 -0.0 3.213449716567993 0.0 -0.0 0.0 3.213449716567993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.177112579345703 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00664954 -0.00380357 0.00168911 -S 1.60672486 1.60672486 1.60672486 0.00664954 0.00380361 -0.00168911 -3 -Lattice="-1.4933289289474487 1.4933289289474487 -2.1140642166137695 1.4933284521102905 -1.4933284521102905 -2.114064931869507 -3.9319348335266113 -3.9319353103637695 2.1140644550323486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.99917221069336 pbc="T T T" -Ti -1.29933703 -1.29933655 -2.11406398 -0.03041843 -0.03142131 0.00399635 -Ti -0.01130830 -0.01130830 0.00000060 0.03659742 0.04002969 -0.00796894 -Au -2.62129021 -2.62129021 0.00000060 -0.00617900 -0.00860839 0.00397260 -3 -Lattice="-1.8600190877914429 1.8600190877914429 -2.631023406982422 1.8600184917449951 -1.8600184917449951 -2.6310243606567383 -3.4447240829467773 -3.4447247982025146 2.63102388381958" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.848125457763672 pbc="T T T" -Ce -1.08485293 -1.08485234 -2.63102317 -0.30205774 -0.29388413 0.00804163 -Ce -0.06338814 -0.06338814 0.00000074 0.29718235 0.29586279 -0.00003254 -Au -2.29648256 -2.29648256 0.00000074 0.00487540 -0.00197867 -0.00800906 -3 -Lattice="-1.726657509803772 1.726657509803772 -2.4419991970062256 1.7266569137573242 -1.7266569137573242 -2.441999912261963 -4.243965148925781 -4.2439656257629395 2.4419994354248047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.148112297058105 pbc="T T T" -Lu -1.60714388 -1.60714328 -2.44199872 0.13552403 0.12899268 -0.01152446 -Lu -4.05147696 -4.05147648 -2.44199872 -0.12347093 -0.13395318 -0.01742267 -Au -2.82931018 -2.82931018 0.00000069 -0.01205311 0.00496049 0.02894716 -3 -Lattice="4.332637786865234 0.0 -0.0 -0.0 4.332637786865234 -0.0 -2.166318893432617 -2.166318893432617 8.642129898071289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.380582332611084 pbc="T T T" -Cs 0.00000000 0.00000000 6.68105459 0.00231258 -0.00018056 0.11814441 -Cs 2.16631889 2.16631889 1.96107531 -0.00035846 -0.00353977 -0.12099037 -Au 2.16631889 2.16631889 8.64212990 -0.00195413 0.00372033 0.00284597 -3 -Lattice="1.8537540435791016 -1.8537540435791016 1.8537540435791016 3.272172212600708 3.272172212600708 0.0 -3.272172212600708 -0.0 3.272172212600708" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.775064468383789 pbc="T T T" -Lu 1.70864213 1.56352973 1.70864213 0.00537196 0.01189333 -0.00123655 -Au 1.54479539 1.72737646 4.81696749 -0.00825195 -0.00924129 0.00395521 -Au 0.45407078 -0.45407110 3.72624302 0.00287995 -0.00265203 -0.00271867 -2 -Lattice="3.117017984390259 -0.0 0.0 -0.0 3.117017984390259 0.0 0.0 0.0 3.117017984390259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.24528694152832 pbc="T T T" -Ru 1.55850899 1.55850899 1.55850899 0.01133660 -0.00483029 0.01081278 -Au 0.00000000 0.00000000 0.00000000 -0.01133658 0.00483027 -0.01081283 -2 -Lattice="3.2067668437957764 0.0 0.0 -0.0 3.2067668437957764 0.0 0.0 0.0 3.2067668437957764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.093306541442871 pbc="T T T" -Si 1.60338342 1.60338342 1.60338342 -0.00130841 -0.00582264 0.00033158 -Au 0.00000000 0.00000000 0.00000000 0.00130838 0.00582264 -0.00033158 -3 -Lattice="3.276190996170044 0.0 0.0 0.0 3.276190996170044 0.0 -1.638095498085022 -1.638095498085022 4.305335521697998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.837862014770508 pbc="T T T" -Pd 0.00000000 0.00000000 2.85680199 0.00124074 0.00149161 0.03736439 -Pd 1.63809550 1.63809550 1.44853354 -0.00078600 0.00115490 -0.04133151 -Au 0.00000000 0.00000000 0.00000000 -0.00045471 -0.00264653 0.00396714 -3 -Lattice="-1.75119149684906 1.75119149684906 -2.477234363555908 1.7511909008026123 -1.7511909008026123 -2.4772353172302246 -4.499306678771973 -4.499307632446289 2.4772348403930664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.27438735961914 pbc="T T T" -Bi -3.24449968 -3.24449968 0.00000000 0.02402686 0.01876585 0.00265393 -Bi -1.25480771 -1.25480723 -2.47723484 -0.02746259 -0.02420322 -0.00212027 -Au 0.00000000 0.00000000 0.00000000 0.00343572 0.00543735 -0.00053367 -3 -Lattice="-1.5481401681900024 1.5481401681900024 -1.4806019067764282 1.5481401681900024 -1.5481401681900024 -1.4806019067764282 -4.424015045166016 -4.424015045166016 1.4806019067764282" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.47332763671875 pbc="T T T" -Cr -1.32225406 -1.32225406 -1.48060298 0.17299905 0.17500159 0.00336578 -Cr -0.15241712 -0.15241712 -0.00000106 -0.16050130 -0.16572569 -0.01189018 -Au -2.94934320 -2.94934320 -0.00000106 -0.01249784 -0.00927585 0.00852442 -3 -Lattice="3.71614933013916 -0.0 0.0 -0.0 3.71614933013916 -0.0 -1.85807466506958 -1.85807466506958 4.99467658996582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.284812927246094 pbc="T T T" -Sr 1.85807467 1.85807467 1.66489267 -0.00483906 0.00555601 0.00222347 -Au 1.85807467 1.85807467 4.79705954 -0.00088202 -0.00247421 0.10680959 -Au 0.00000000 0.00000000 3.52740264 0.00572107 -0.00308181 -0.10903309 -2 -Lattice="-1.3439205884933472 1.3439205884933472 -1.900591254234314 1.3439209461212158 -1.3439209461212158 -1.9005906581878662 -2.987947940826416 -2.987947940826416 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.981225967407227 pbc="T T T" -Tc 0.00000000 0.00000000 0.00000000 0.00962754 0.00591668 -0.00538173 -Au -1.49397373 -1.49397421 -1.90059102 -0.00962755 -0.00591668 0.00538176 -3 -Lattice="-1.8861467838287354 1.8861467838287354 -2.6671533584594727 1.8861461877822876 -1.8861461877822876 -2.66715407371521 -4.195152759552002 -4.19515323638916 2.667153835296631" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.031975746154785 pbc="T T T" -Rb -2.30900693 -6.08129978 -0.00000041 -0.00303230 -0.00193708 -0.00249607 -Au -2.22535682 -2.22535682 0.00000000 -0.16826579 -0.16810328 0.00247978 -Au -1.96979725 -1.96979678 -2.66715384 0.17129812 0.17004040 0.00001632 -3 -Lattice="2.8199362754821777 0.0 -0.0 0.0 2.8199362754821777 0.0 -1.4099681377410889 -1.4099681377410889 9.82046127319336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.132899761199951 pbc="T T T" -Ar 1.40996814 1.40996814 3.27348661 0.00054907 0.00381182 0.04920893 -Au 1.40996814 1.40996814 9.22104073 0.00015911 -0.00217120 0.04522382 -Au 0.00000000 0.00000000 7.14639378 -0.00070821 -0.00164059 -0.09443276 -2 -Lattice="3.525059461593628 -0.0 0.0 0.0 3.525059461593628 0.0 -0.0 0.0 3.525059461593628" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.73892068862915 pbc="T T T" -Te 1.76252973 1.76252973 1.76252973 0.00012002 0.00253401 0.00052788 -Au 0.00000000 0.00000000 0.00000000 -0.00012001 -0.00253399 -0.00052788 -2 -Lattice="4.1520490646362305 -0.0 0.0 -0.0 4.1520490646362305 0.0 0.0 0.0 4.1520490646362305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.135202884674072 pbc="T T T" -Cs 2.07602453 2.07602453 2.07602453 0.00102988 0.00027289 -0.00567300 -Au 0.00000000 0.00000000 0.00000000 -0.00102988 -0.00027288 0.00567300 -3 -Lattice="-1.5031366348266602 1.5031366348266602 -2.128006935119629 1.503136157989502 -1.503136157989502 -2.128007411956787 -4.150665760040283 -4.150666236877441 2.128007173538208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.431266784667969 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 0.00531802 0.00474212 -0.00016738 -Au -2.76640606 -2.76640606 0.00000000 0.08708382 0.08722875 0.00200961 -Au -1.38426018 -1.38425982 -2.12800717 -0.09240180 -0.09197085 -0.00184226 -3 -Lattice="1.5218420028686523 -1.5218420028686523 1.5218420028686523 3.2555530071258545 3.2555530071258545 -0.0 -3.2555530071258545 0.0 3.2555530071258545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.149824142456055 pbc="T T T" -Re 1.59246552 1.66308784 1.59246516 -0.01035695 -0.00605696 0.01190161 -Au 1.26820207 -1.26820183 1.26820183 0.00044082 0.00069430 -0.00226408 -Au 0.18301778 -0.18301751 3.43857074 0.00991622 0.00536251 -0.00963750 -3 -Lattice="3.4465830326080322 -3.4465813636779785 3.446582794189453 2.308454990386963 2.3084545135498047 6.739999776073091e-07 -2.3084542751312256 7.500000265281415e-08 2.3084542751312256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.384197235107422 pbc="T T T" -Au 5.74836159 -1.13144600 3.43990445 -0.09549451 0.09047209 -0.09887826 -Au 1.53492033 -1.53491330 3.84337163 0.09590527 -0.10968132 0.10761012 -Cl 1.91834939 0.39011103 1.91834652 -0.00041077 0.01920922 -0.00873189 -3 -Lattice="1.535907506942749 -1.535907506942749 1.535907506942749 3.2008934020996094 3.2008934020996094 -0.0 -3.2008934020996094 -0.0 3.2008934020996094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.407562732696533 pbc="T T T" -Au 3.30284977 3.09893513 0.10195721 -0.06292273 0.06134357 -0.04591850 -Au -0.14498378 0.14498191 3.05591035 0.05564365 -0.06844813 0.06321555 -He 1.57893300 1.62195849 1.57893384 0.00727908 0.00710456 -0.01729705 -3 -Lattice="3.6850316524505615 0.0 0.0 -0.0 3.6850316524505615 -0.0 -1.8425158262252808 -1.8425158262252808 4.559751987457275" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.559338569641113 pbc="T T T" -Eu 1.84251583 1.84251583 1.51991713 -0.00013485 0.01036796 0.00778350 -Au 1.84251583 1.84251583 4.53899336 0.00238254 -0.00640057 0.00155483 -Au 0.00000000 0.00000000 3.06059313 -0.00224770 -0.00396740 -0.00933833 -3 -Lattice="-1.5878690481185913 1.5878690481185913 -2.2516138553619385 1.5878684520721436 -1.5878684520721436 -2.251614570617676 -3.9904325008392334 -3.9904329776763916 2.2516143321990967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.7966766357421875 pbc="T T T" -Cd -1.38995016 -1.38994968 -2.25161362 -0.07784797 -0.07903139 -0.00176715 -Cd -3.93062568 -3.93062520 -2.25161362 0.07892460 0.07657316 0.00105007 -Au -2.66028762 -2.66028762 0.00000064 -0.00107662 0.00245824 0.00071709 -2 -Lattice="-1.78374445438385 1.78374445438385 -2.522594928741455 1.7837438583374023 -1.7837438583374023 -2.5225956439971924 -2.522595167160034 -2.522595167160034 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.489832401275635 pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 0.00230609 -0.00546406 0.00020689 -Au -1.26129782 -1.26129735 -2.52259517 -0.00230609 0.00546407 -0.00020688 -3 -Lattice="3.677117109298706 0.0 0.0 0.0 3.677117109298706 0.0 -1.838558554649353 -1.838558554649353 4.5374226570129395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.890439987182617 pbc="T T T" -Ca 1.83855855 1.83855855 1.51247394 -0.00280494 -0.00055933 0.00063035 -Au 1.83855855 1.83855855 4.50199318 -0.00134533 0.00000929 0.04878820 -Au 0.00000000 0.00000000 3.06037736 0.00415030 0.00055004 -0.04941858 -3 -Lattice="1.5730667114257812 -1.5730667114257812 1.5730667114257812 3.0722737312316895 3.0722737312316895 0.0 -3.0722737312316895 -0.0 3.0722737312316895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.269433975219727 pbc="T T T" -Co 1.54844761 1.52382731 1.54844725 -0.00735991 -0.00310964 0.00020809 -Au 0.05860618 -0.05860509 0.05860590 0.01297362 -0.01137834 0.01600783 -Au -0.03398485 0.03398594 3.03828859 -0.00561369 0.01448797 -0.01621591 -2 -Lattice="3.4200439453125 0.0 -0.0 0.0 3.4200439453125 0.0 0.0 -0.0 3.4200439453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.092162132263184 pbc="T T T" -In 1.71002197 1.71002197 1.71002197 0.00019673 -0.00527769 0.00104454 -Au 0.00000000 0.00000000 0.00000000 -0.00019673 0.00527769 -0.00104454 -2 -Lattice="-1.556861400604248 1.556861400604248 -2.2017362117767334 1.5568618774414062 -1.5568618774414062 -2.201735496520996 -2.333343267440796 -2.333343267440796 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.549560546875 pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 0.00303085 -0.01366167 0.00461881 -Au -1.16667140 -1.16667187 -2.20173573 -0.00303084 0.01366168 -0.00461883 -3 -Lattice="1.5715789794921875 -1.5715789794921875 1.5715789794921875 3.183562755584717 3.183562755584717 0.0 -3.183562755584717 -0.0 3.183562755584717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.215742111206055 pbc="T T T" -Pt -0.27747443 0.27747443 2.90608788 0.00053843 0.00032973 -0.00533747 -Pt 1.84490073 1.33866203 1.84490037 0.00236549 -0.00634260 -0.00171130 -Au -0.00207615 0.00207615 -0.00207643 -0.00290393 0.00601287 0.00704874 -2 -Lattice="-1.7739794254302979 1.7739794254302979 -2.508784294128418 1.7739789485931396 -1.7739789485931396 -2.5087850093841553 -2.508784532546997 -2.508784532546997 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.463367462158203 pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 -0.00053484 0.00145930 -0.00077921 -Au -1.25439250 -1.25439203 -2.50878477 0.00053483 -0.00145929 0.00077920 -3 -Lattice="3.264044761657715 -0.0 -0.0 0.0 3.264044761657715 -0.0 -1.6320223808288574 -1.6320223808288574 4.197898864746094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.711257934570312 pbc="T T T" -Mn 1.63202238 1.63202238 1.39929998 0.00251278 -0.01097788 0.00375362 -Au 0.00000000 0.00000000 0.04863056 -0.00479266 0.00187662 0.00130753 -Au 0.00000000 0.00000000 2.74996948 0.00227981 0.00910123 -0.00506115 -3 -Lattice="4.367403030395508 -4.367403030395508 4.367403030395508 3.3208982944488525 3.3208982944488525 0.0 -3.3208982944488525 -0.0 3.3208982944488525" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.166862964630127 pbc="T T T" -K 2.24267936 -2.24267936 5.56357527 0.10771823 -0.10907295 0.10465808 -K 2.12472510 1.19617307 2.12472272 -0.10668406 0.10077461 -0.10534998 -Au 0.00000079 -0.00000079 -0.00000158 -0.00103415 0.00829837 0.00069190 -3 -Lattice="3.4455373287200928 0.0 -0.0 0.0 3.4455373287200928 -0.0 -1.7227686643600464 -1.7227686643600464 4.6319074630737305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.704126358032227 pbc="T T T" -Mg 0.00000000 0.00000000 3.19807172 -0.00160952 0.00031576 -0.04553545 -Mg 1.72276866 1.72276866 1.43383551 0.00223757 0.00133324 0.04341944 -Au 0.00000000 0.00000000 0.00000000 -0.00062806 -0.00164900 0.00211600 -3 -Lattice="2.6073265075683594 -2.6073265075683594 2.6073265075683594 2.952901601791382 2.952901601791382 0.0 -2.952901601791382 -0.0 2.952901601791382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.8740234375 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00206971 -0.00005555 -0.00515275 -Au 0.68960065 -0.68960065 3.64250207 -0.03421170 0.02847213 -0.03072785 -Au 1.91772580 1.03517568 1.91772580 0.03214199 -0.02841658 0.03588060 -3 -Lattice="-1.8380589485168457 1.8380589485168457 -2.5994222164154053 1.8380584716796875 -1.8380584716796875 -2.5994229316711426 -3.2189624309539795 -3.2189629077911377 2.5994226932525635" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.19576358795166 pbc="T T T" -Gd 0.00000000 0.00000000 0.00000000 0.00489807 0.01349856 -0.00184759 -Au -2.12814188 -2.12814188 0.00000000 0.00638841 0.00041747 -0.00056416 -Au -1.09082127 -1.09082067 -2.59942269 -0.01128648 -0.01391600 0.00241173 -3 -Lattice="1.9931042194366455 -1.9931042194366455 1.9931042194366455 3.138685941696167 3.138685941696167 -0.0 -3.138685941696167 -0.0 3.138685941696167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.198785781860352 pbc="T T T" -Tb -0.04960479 0.04960479 3.08908129 -0.00902646 -0.00169535 0.00142488 -Tb 2.04270911 1.09597695 2.04270911 -0.00438034 -0.00841643 -0.01119652 -Au 0.00000000 0.00000000 0.00000000 0.01340679 0.01011178 0.00977164 -3 -Lattice="1.8494240045547485 -1.8494240045547485 1.8494240045547485 2.8089163303375244 2.8089163303375244 -0.0 -2.8089163303375244 -0.0 2.8089163303375244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.954218864440918 pbc="T T T" -Be 1.55278027 1.25613582 1.55278027 0.00125592 0.00329904 0.00587735 -Au 2.96163988 2.65619254 0.15272354 -0.04527419 0.04013125 -0.04678777 -Au 0.14392054 -0.14392088 2.95283699 0.04401828 -0.04343028 0.04091040 -3 -Lattice="1.6833107471466064 -1.6833107471466064 1.6833107471466064 3.2771472930908203 3.2771472930908203 0.0 -3.2771472930908203 0.0 3.2771472930908203" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.245368003845215 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00469753 0.00283847 0.00424337 -Au 0.03801759 -0.03801759 3.31516480 -0.02457009 0.02026197 -0.02020218 -Au 1.64529324 1.63185406 1.64529324 0.01987256 -0.02310043 0.01595879 -3 -Lattice="1.5471957921981812 -1.5471957921981812 1.5471957921981812 3.234865427017212 3.234865427017212 0.0 -3.234865427017212 0.0 3.234865427017212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.696999549865723 pbc="T T T" -Si -1.07828844 1.07828844 2.15657687 -0.00869071 -0.00435285 -0.00333597 -Si 2.62548423 0.60938108 2.62548423 -0.00967579 -0.00079011 0.00064459 -Au 1.54719579 -1.54719579 1.54719579 0.01836655 0.00514302 0.00269127 -3 -Lattice="2.921203136444092 0.0 0.0 -0.0 2.921203136444092 -0.0 -1.460601568222046 -1.460601568222046 10.711684226989746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.0856552124023438 pbc="T T T" -Ar 0.00000000 0.00000000 7.11610365 -0.00032547 0.00204165 0.00300157 -Ar 1.46060157 1.46060157 3.59558105 0.00139740 0.00061812 0.01370289 -Au 0.00000000 0.00000000 0.00000000 -0.00107193 -0.00265968 -0.01670447 -3 -Lattice="1.7898770570755005 -1.7898770570755005 1.7898770570755005 3.3553991317749023 3.3553991317749023 -0.0 -3.3553991317749023 0.0 3.3553991317749023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.209638595581055 pbc="T T T" -Pm 1.71509290 1.64030778 1.71509290 -0.00866674 -0.00228917 0.00474036 -Au 1.49156499 -1.49156356 1.49156499 0.00144131 0.00453746 0.00095135 -Au 0.37309861 -0.37309715 3.72849774 0.00722545 -0.00224828 -0.00569173 -2 -Lattice="-1.9612752199172974 1.9612752199172974 -2.7736616134643555 1.9612746238708496 -1.9612746238708496 -2.773662567138672 -2.773662805557251 -2.773662805557251 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.302425384521484 pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 0.00248949 -0.00039936 -0.00460895 -Au -1.38683176 -1.38683116 -2.77366209 -0.00248953 0.00039936 0.00460895 -3 -Lattice="2.67521595954895 0.0 -0.0 -0.0 2.67521595954895 0.0 -1.337607979774475 -1.337607979774475 5.3340229988098145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.907482147216797 pbc="T T T" -Mn 0.00000000 0.00000000 3.28689384 -0.00342931 -0.00461710 0.45094389 -Mn 1.33760798 1.33760798 2.04712915 0.00301455 0.00515027 -0.45412201 -Au 0.00000000 0.00000000 0.00000000 0.00041476 -0.00053313 0.00317814 -2 -Lattice="3.751002311706543 -0.0 -0.0 -0.0 3.751002311706543 0.0 -0.0 0.0 3.751002311706543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.028893947601318 pbc="T T T" -Sr 1.87550116 1.87550116 1.87550116 0.00392053 -0.00036971 -0.00298933 -Au 0.00000000 0.00000000 0.00000000 -0.00392054 0.00036969 0.00298930 -3 -Lattice="3.058457136154175 0.0 0.0 -0.0 3.058457136154175 -0.0 -1.5292285680770874 -1.5292285680770874 4.248298168182373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.823330879211426 pbc="T T T" -Cu 0.00000000 0.00000000 2.73821545 0.00032994 0.00107701 -0.00601722 -Cu 1.52922857 1.52922857 1.51008296 0.00286534 -0.00225492 0.00447571 -Au 0.00000000 0.00000000 0.00000000 -0.00319528 0.00117789 0.00154153 -3 -Lattice="-2.1563823223114014 2.1563823223114014 -1.3219881057739258 2.1563823223114014 -2.1563823223114014 -1.3219881057739258 -3.383408546447754 -3.383408546447754 1.3219881057739258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.755498886108398 pbc="T T T" -H -1.41704583 -1.41704583 -1.32198930 -0.06812846 -0.05870094 0.01275814 -H -3.09416604 -3.09416604 -1.32198930 0.06642756 0.06982727 0.01144081 -Au -2.25560594 -2.25560594 -0.00000126 0.00170089 -0.01112635 -0.02419889 -3 -Lattice="-1.663033127784729 1.663033127784729 -2.348158597946167 1.6630325317382812 -1.6630325317382812 -2.3481593132019043 -3.0910587310791016 -3.091059446334839 2.348158836364746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.882058143615723 pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 0.00542001 -0.00764020 0.00135381 -Au -2.12219977 -2.12219977 0.00000000 0.00081633 0.00629305 0.00068278 -Au -0.96885961 -0.96885908 -2.34815884 -0.00623637 0.00134715 -0.00203659 -2 -Lattice="3.1247642040252686 -0.0 0.0 -0.0 3.1247642040252686 -0.0 0.0 -0.0 3.1247642040252686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.986426830291748 pbc="T T T" -Zn 1.56238210 1.56238210 1.56238210 0.00286865 0.00102592 0.00074372 -Au 0.00000000 0.00000000 0.00000000 -0.00286865 -0.00102592 -0.00074372 -3 -Lattice="-1.875635027885437 1.875635027885437 -2.6526520252227783 1.8756344318389893 -1.8756344318389893 -2.6526529788970947 -4.028477191925049 -4.028477668762207 2.6526525020599365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.15023136138916 pbc="T T T" -K 0.00000000 0.00000000 0.00000000 -0.00196295 -0.00256348 -0.00236590 -Au -2.15682197 -2.15682197 0.00000000 -0.18118489 -0.17977682 0.00162422 -Au -1.87165582 -1.87165523 -2.65265250 0.18314786 0.18234028 0.00074168 -3 -Lattice="-1.4081910848617554 1.4081910848617554 -1.9922816753387451 1.4081906080245972 -1.4081906080245972 -1.9922823905944824 -4.814531326293945 -4.8145318031311035 1.9922820329666138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.551579475402832 pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 -0.00454873 -0.00686051 0.00021305 -Au -3.18324852 -3.18324852 0.00000000 -0.06024595 -0.05881027 0.00117057 -Au -1.63128340 -1.63128304 -1.99228203 0.06479467 0.06567077 -0.00138365 -2 -Lattice="3.532421827316284 -0.0 0.0 -0.0 3.532421827316284 -0.0 0.0 -0.0 3.532421827316284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.307257652282715 pbc="T T T" -Dy 1.76621091 1.76621091 1.76621091 0.00809177 0.00489100 -0.00896630 -Au 0.00000000 0.00000000 0.00000000 -0.00809179 -0.00489100 0.00896629 -3 -Lattice="3.409468650817871 -0.0 -0.0 -0.0 3.409468650817871 -0.0 -1.7047343254089355 -1.7047343254089355 4.370385646820068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.046134948730469 pbc="T T T" -Ag 1.70473433 1.70473433 1.45679522 -0.00092074 0.00170263 0.00160214 -Au 1.70473433 1.70473433 4.37232208 -0.00068787 -0.00134260 -0.01419515 -Au 0.00000000 0.00000000 2.91165376 0.00160861 -0.00036002 0.01259301 -3 -Lattice="3.318845748901367 0.0 0.0 -0.0 3.318845748901367 0.0 -1.6594228744506836 -1.6594228744506836 6.632301330566406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.294718265533447 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00948509 -0.01267273 0.01145254 -Br 0.00000000 0.00000000 4.89702845 0.00699776 0.00442560 0.09996107 -Br 1.65942287 1.65942287 1.73527288 0.00248735 0.00824717 -0.11141363 -2 -Lattice="-1.8052446842193604 1.8052446842193604 -2.5529909133911133 1.8052440881729126 -1.8052440881729126 -2.5529916286468506 -2.5529630184173584 -2.5529630184173584 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.6740140914917 pbc="T T T" -Ce 0.00000000 0.00000000 0.00000000 -0.00510483 0.00118357 -0.00052687 -Au -1.27648175 -1.27648115 -2.55299139 0.00510483 -0.00118357 0.00052689 -3 -Lattice="1.6582400798797607 -1.6582400798797607 1.6582400798797607 3.1761929988861084 3.1761929988861084 -0.0 -3.1761929988861084 0.0 3.1761929988861084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.470230102539062 pbc="T T T" -Ga 1.61147845 1.56471610 1.61147845 -0.00394865 0.00204430 -0.00147309 -Au 0.13833795 -0.13833655 0.13833795 -0.00906550 0.01147727 -0.01174332 -Au -0.09157413 0.09157554 3.08461905 0.01301416 -0.01352157 0.01321643 -3 -Lattice="-1.371456265449524 1.371456265449524 -1.9394760131835938 1.3714557886123657 -1.3714557886123657 -1.9394766092300415 -3.539398193359375 -3.539398670196533 1.9394763708114624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.835999488830566 pbc="T T T" -Ni -1.08189571 -1.08189523 -1.93947577 -0.07930963 -0.07885990 -0.00248903 -Ni -0.09790326 -0.09790326 0.00000055 0.08195966 0.08208817 0.00130873 -Au -2.35959864 -2.35959864 0.00000055 -0.00265000 -0.00322829 0.00118038 -2 -Lattice="3.456244468688965 -0.0 0.0 -0.0 3.456244468688965 -0.0 0.0 -0.0 3.456244468688965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.43362045288086 pbc="T T T" -Lu 1.72812223 1.72812223 1.72812223 0.00124297 0.00964322 -0.01976809 -Au 0.00000000 0.00000000 0.00000000 -0.00124295 -0.00964321 0.01976810 -3 -Lattice="2.812776565551758 0.0 0.0 0.0 2.812776565551758 -0.0 -1.406388282775879 -1.406388282775879 5.729293346405029" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.43245792388916 pbc="T T T" -Cu 1.40638828 1.40638828 1.90976465 0.00195842 -0.00320360 0.00403472 -Au 0.00000000 0.00000000 0.12879333 0.00107033 0.00195239 -0.06233869 -Au 0.00000000 0.00000000 3.69073582 -0.00302875 0.00125123 0.05830397 -3 -Lattice="1.8697421550750732 -1.8697421550750732 1.8697421550750732 3.35001540184021 3.35001540184021 -0.0 -3.35001540184021 -0.0 3.35001540184021" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.471712112426758 pbc="T T T" -Ce 1.73991919 1.61009526 1.73991919 -0.00105047 -0.00441782 0.00437624 -Au 1.55811393 -1.55811489 1.55811393 -0.00306886 -0.00165541 0.00033519 -Au 0.44145119 -0.44145221 3.79146671 0.00411933 0.00607324 -0.00471146 -3 -Lattice="1.615989089012146 -1.615989089012146 1.615989089012146 3.29252028465271 3.29252028465271 0.0 -3.29252028465271 0.0 3.29252028465271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.48789119720459 pbc="T T T" -Ge 1.63617051 1.65635097 1.63617051 0.00690137 0.00099220 -0.00756732 -Au 0.20420133 -0.20420021 0.20420133 -0.03328791 0.03660576 -0.03369222 -Au -0.22438073 0.22438183 3.06813955 0.02638653 -0.03759795 0.04125954 -3 -Lattice="1.5809558629989624 -1.5809558629989624 1.5809558629989624 3.1031415462493896 3.1031415462493896 0.0 -3.1031415462493896 -0.0 3.1031415462493896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.557600021362305 pbc="T T T" -Os -0.24390224 0.24390224 2.85923934 -0.00574956 0.00466677 -0.00661616 -Os 1.82485890 1.27828264 1.82485890 -0.00112022 0.00188552 -0.01676170 -Au -3.10314131 -0.00000037 3.10314202 0.00686978 -0.00655229 0.02337781 -3 -Lattice="-1.644559621810913 1.644559621810913 -2.286360740661621 1.6445591449737549 -1.6445591449737549 -2.2863614559173584 -4.3987016677856445 -4.398702144622803 2.2863612174987793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.006851196289062 pbc="T T T" -In -1.61455905 -1.61455858 -2.28636050 -0.07080372 -0.07289328 -0.00298657 -In -4.25037718 -4.25037670 -2.28636050 0.07268704 0.06802443 0.00054158 -Au -2.93246794 -2.93246794 0.00000065 -0.00188333 0.00486886 0.00244499 -3 -Lattice="2.203718900680542 -2.203718900680542 2.203718900680542 3.3311634063720703 3.3311634063720703 -0.0 -3.3311634063720703 -0.0 3.3311634063720703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.558670997619629 pbc="T T T" -Sr 1.84496081 1.48620152 1.84496081 0.00168921 -0.00109415 0.00260334 -Au 1.83643246 -1.83643365 1.83643246 -0.00039760 0.00084538 0.00057217 -Au 0.72604471 -0.72604585 4.05720806 -0.00129158 0.00024877 -0.00317552 -3 -Lattice="-1.9189358949661255 1.9189358949661255 -2.7125654220581055 1.9189352989196777 -1.9189352989196777 -2.712566375732422 -4.938676834106445 -4.938677787780762 2.7125658988952637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.870196342468262 pbc="T T T" -Sr -2.03721142 -2.03721094 -2.71256518 -0.03315992 -0.03320289 0.00213495 -Sr -4.54769230 -4.54769182 -2.71256518 0.03796937 0.03082480 -0.00214157 -Au -3.29245162 -3.29245162 0.00000077 -0.00480944 0.00237811 0.00000658 -2 -Lattice="-2.6065902709960938 2.6065902709960938 -1.9826902151107788 2.6065902709960938 -2.6065902709960938 -1.9826902151107788 -2.7967848777770996 -2.7967848777770996 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.109243392944336 pbc="T T T" -Au -1.39839196 -1.39839196 -1.98268902 -0.00114928 -0.00125076 0.00563448 -I 0.00000041 0.00000041 0.00000122 0.00114928 0.00125077 -0.00563450 -2 -Lattice="-1.7596837282180786 1.7596837282180786 -2.4886457920074463 1.7596831321716309 -1.7596831321716309 -2.4886467456817627 -2.4886953830718994 -2.4886953830718994 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.909219264984131 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 0.00447481 -0.00227971 0.00751743 -Au -1.24434793 -1.24434745 -2.48864627 -0.00447480 0.00227972 -0.00751743 -3 -Lattice="-1.4305009841918945 1.4305009841918945 -2.021714925765991 1.4305005073547363 -1.4305005073547363 -2.0217156410217285 -4.166284561157227 -4.166285037994385 2.0217154026031494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.493780136108398 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 0.00022098 -0.00119024 0.00003257 -Au -2.80654860 -2.80654860 0.00000000 0.02315604 0.02246795 0.00043359 -Au -1.35973644 -1.35973597 -2.02171540 -0.02337702 -0.02127770 -0.00046616 -3 -Lattice="-1.394763469696045 1.394763469696045 -1.973764419555664 1.3947629928588867 -1.3947629928588867 -1.9737650156021118 -4.293253421783447 -4.2932538986206055 1.9737647771835327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.567560195922852 pbc="T T T" -Rh 0.00000000 0.00000000 0.00000000 -0.00166897 -0.00488093 -0.00617843 -Au -2.90197206 -2.90197206 0.00000000 -0.03581621 -0.03397550 0.00423518 -Au -1.39128160 -1.39128125 -1.97376478 0.03748515 0.03885645 0.00194325 -3 -Lattice="3.5836284160614014 0.0 -0.0 0.0 3.5836284160614014 0.0 -1.7918142080307007 -1.7918142080307007 4.865486145019531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.919876098632812 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00591219 -0.00168230 0.00216374 -Au 0.00000000 0.00000000 3.09608030 -0.00575826 -0.00147651 0.01089959 -Au 1.79181421 1.79181421 1.76940572 -0.00015394 0.00315882 -0.01306336 -3 -Lattice="-1.50826895236969 1.50826895236969 -2.1313347816467285 1.5082684755325317 -1.5082684755325317 -2.1313352584838867 -4.210520267486572 -4.2105207443237305 2.1313350200653076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.168688774108887 pbc="T T T" -Ge -1.49234307 -1.49234259 -2.13133430 -0.00446436 -0.00210007 0.00004541 -Ge -4.12168312 -4.12168264 -2.13133430 0.01085230 0.01140963 -0.00002026 -Au -2.80701280 -2.80701280 0.00000060 -0.00638798 -0.00930960 -0.00002514 -3 -Lattice="-1.6532713174819946 1.6532713174819946 -2.331610679626465 1.6532708406448364 -1.6532708406448364 -2.331611394882202 -2.9051005840301514 -2.9051010608673096 2.331610918045044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.720116138458252 pbc="T T T" -Zn -0.95587981 -0.95587927 -2.33161020 -0.01030915 -0.01166979 -0.00190313 -Zn -0.01248841 -0.01248841 0.00000066 0.02040375 0.01727566 0.00111023 -Au -1.93673444 -1.93673444 0.00000066 -0.01009461 -0.00560586 0.00079287 -3 -Lattice="3.0356030464172363 -0.0 0.0 0.0 3.0356030464172363 0.0 -1.5178015232086182 -1.5178015232086182 5.662608623504639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.717533111572266 pbc="T T T" -Ga 0.00000000 0.00000000 3.84865975 0.00148203 0.00037137 -0.04121193 -Ga 1.51780152 1.51780152 1.81394923 -0.00127218 -0.00088726 0.04315787 -Au 0.00000000 0.00000000 0.00000000 -0.00020985 0.00051589 -0.00194595 -3 -Lattice="3.6957221031188965 0.0 -0.0 0.0 3.6957221031188965 -0.0 -1.8478610515594482 -1.8478610515594482 4.5738043785095215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.177497863769531 pbc="T T T" -Pm 1.84786105 1.84786105 1.52460146 -0.00210074 -0.00142017 -0.00362200 -Au 0.00000000 0.00000000 -0.02104736 0.00091150 0.00283991 -0.07430989 -Au 0.00000000 0.00000000 3.07025027 0.00118925 -0.00141974 0.07793190 -2 -Lattice="-1.4408495426177979 1.4408495426177979 -2.0376641750335693 1.440850019454956 -1.440850019454956 -2.037663698196411 -3.204693555831909 -3.204693555831909 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.663806438446045 pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 -0.00261644 -0.00522842 0.00191464 -Au -1.60234654 -1.60234702 -2.03766394 0.00261644 0.00522842 -0.00191465 -3 -Lattice="2.654188394546509 -2.654188394546509 2.654188394546509 2.294151544570923 2.294151544570923 0.0 -2.294151544570923 0.0 2.294151544570923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.765442848205566 pbc="T T T" -Au 0.10821074 -0.10821074 0.10821074 -0.23410682 0.22538859 -0.21985352 -Au 0.89653188 -0.89653188 3.19068336 0.23631960 -0.24257717 0.24280523 -N 1.64944708 0.64470440 1.64944708 -0.00221272 0.01718876 -0.02295186 -3 -Lattice="-1.8352423906326294 1.8352423906326294 -2.5954201221466064 1.8352417945861816 -1.8352417945861816 -2.595421075820923 -3.199897289276123 -3.1998980045318604 2.5954205989837646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.767763137817383 pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 0.01497480 0.01964665 0.00162954 -Au -2.12375402 -2.12375402 0.00000000 -0.01930717 -0.02072426 0.00354850 -Au -1.07614398 -1.07614338 -2.59542060 0.00433235 0.00107762 -0.00517804 -2 -Lattice="-1.543617844581604 1.543617844581604 -2.1830027103424072 1.5436183214187622 -1.5436183214187622 -2.18300199508667 -2.2643091678619385 -2.2643091678619385 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.985596656799316 pbc="T T T" -Zn 0.00000000 0.00000000 0.00000000 0.00210515 -0.00106750 0.00093858 -Au -1.13215435 -1.13215482 -2.18300223 -0.00210515 0.00106750 -0.00093858 -2 -Lattice="3.4295706748962402 -0.0 0.0 -0.0 3.4295706748962402 -0.0 0.0 -0.0 3.4295706748962402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.5758891105651855 pbc="T T T" -Na 1.71478534 1.71478534 1.71478534 0.00014848 0.00178288 0.00306834 -Au 0.00000000 0.00000000 0.00000000 -0.00014848 -0.00178289 -0.00306834 -2 -Lattice="-1.7714112997055054 1.7714112997055054 -2.505157232284546 1.7714108228683472 -1.7714108228683472 -2.5051581859588623 -2.5052363872528076 -2.5052363872528076 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.690439224243164 pbc="T T T" -Gd 0.00000000 0.00000000 0.00000000 0.00175390 0.00074444 -0.01146823 -Au -1.25261855 -1.25261796 -2.50515771 -0.00175390 -0.00074444 0.01146822 -3 -Lattice="-1.8887522220611572 1.8887522220611572 -2.6705660820007324 1.888751745223999 -1.888751745223999 -2.6705667972564697 -3.3754513263702393 -3.3754518032073975 2.6705663204193115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.851912498474121 pbc="T T T" -Ho -1.22235942 -1.22235882 -2.67056561 -0.09079875 -0.08291367 -0.00108244 -Ho -3.27824259 -3.27824187 -2.67056561 0.07540296 0.08943546 0.00239588 -Au -2.25030065 -2.25030065 0.00000076 0.01539581 -0.00652179 -0.00131342 -2 -Lattice="3.1251378059387207 0.0 -0.0 -0.0 3.1251378059387207 -0.0 0.0 -0.0 3.1251378059387207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261216163635254 pbc="T T T" -V 1.56256890 1.56256890 1.56256890 0.00657074 0.00689382 0.00860487 -Au 0.00000000 0.00000000 0.00000000 -0.00657073 -0.00689380 -0.00860485 -3 -Lattice="3.5235908031463623 -0.0 -0.0 -0.0 3.5235908031463623 -0.0 -1.7617954015731812 -1.7617954015731812 4.3288164138793945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.3652286529541 pbc="T T T" -Hf 1.76179540 1.76179540 1.44293821 -0.00187718 -0.00536670 0.00985564 -Au 1.76179540 1.76179540 4.31869125 0.00035783 0.00349777 0.00936823 -Au 0.00000000 0.00000000 2.89600158 0.00151934 0.00186893 -0.01922385 -2 -Lattice="3.537169933319092 -0.0 0.0 -0.0 3.537169933319092 -0.0 0.0 -0.0 3.537169933319092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.372583389282227 pbc="T T T" -Tb 1.76858497 1.76858497 1.76858497 -0.00287994 0.00198601 -0.00160939 -Au 0.00000000 0.00000000 0.00000000 0.00287995 -0.00198602 0.00160939 -3 -Lattice="4.089264392852783 -4.089264392852783 4.089264392852783 3.157363176345825 3.157363176345825 -0.0 -3.157363176345825 0.0 3.157363176345825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.52212905883789 pbc="T T T" -Sr 2.07394791 -2.07394791 5.23131323 0.28691992 -0.28666431 0.27123651 -Sr 2.01531529 1.14204776 2.01531744 -0.28030625 0.27783009 -0.28522822 -Au -0.00000069 0.00000069 0.00000138 -0.00661366 0.00883430 0.01399179 -3 -Lattice="3.1318514347076416 -0.0 -0.0 -0.0 3.1318514347076416 -0.0 -1.5659257173538208 -1.5659257173538208 5.387979030609131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.890328407287598 pbc="T T T" -P 0.00000000 0.00000000 2.32996559 0.00248257 0.00014757 0.20670636 -P 1.56592572 1.56592572 3.05801368 -0.00424629 0.00028695 -0.19904359 -Au 0.00000000 0.00000000 0.00000000 0.00176370 -0.00043452 -0.00766283 -3 -Lattice="3.699723482131958 0.0 -0.0 -0.0 3.699723482131958 0.0 -1.849861741065979 -1.849861741065979 4.307130336761475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.065738677978516 pbc="T T T" -Sb 1.84986174 1.84986174 1.43571031 0.00780001 0.00769308 0.00722027 -Au 1.84986174 1.84986174 4.29209757 -0.00537134 -0.00195437 -0.05937238 -Au 0.00000000 0.00000000 2.88645315 -0.00242868 -0.00573871 0.05215210 -3 -Lattice="1.5497301816940308 -1.5497301816940308 1.5497301816940308 3.107241153717041 3.107241153717041 0.0 -3.107241153717041 0.0 3.107241153717041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.885872840881348 pbc="T T T" -Fe 1.55232453 1.55491769 1.55232418 -0.00801495 -0.00424280 0.00035287 -Au 3.13377786 3.08070517 0.02653663 0.02368310 -0.02220645 0.02826026 -Au -0.02912899 0.02913008 3.07811189 -0.01566811 0.02644923 -0.02861312 -3 -Lattice="1.5779930353164673 -1.5779930353164673 1.5779930353164673 3.4523088932037354 3.4523088932037354 -0.0 -3.4523088932037354 0.0 3.4523088932037354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.492130279541016 pbc="T T T" -As -1.15076983 1.15076983 2.30153942 0.00123007 0.00254694 0.00045458 -As 2.72876239 0.72354650 2.72876287 0.00148699 0.00030567 0.00088984 -Au -0.00000027 3.45230913 3.45230913 -0.00271706 -0.00285260 -0.00134440 -3 -Lattice="-1.45160973072052 1.45160973072052 -2.0515599250793457 1.4516092538833618 -1.4516092538833618 -2.051560640335083 -4.2698564529418945 -4.269856929779053 2.051560401916504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.079153060913086 pbc="T T T" -Ta 0.00000000 0.00000000 0.00000000 -0.00993506 -0.00356214 0.00702718 -Au -2.88571978 -2.88571978 0.00000000 0.29970366 0.29918158 0.00096604 -Au -1.38413739 -1.38413692 -2.05156040 -0.28976861 -0.29561949 -0.00799325 -2 -Lattice="-2.1218366622924805 2.1218366622924805 -1.5859992504119873 2.1218366622924805 -2.1218366622924805 -1.5859992504119873 -2.909364938735962 -2.909364938735962 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.361241817474365 pbc="T T T" -Au -1.45468175 -1.45468175 -1.58600080 0.00350230 0.00395374 0.00781066 -Cl 2.12183738 -2.12183595 -1.58600080 -0.00350231 -0.00395374 -0.00781068 -2 -Lattice="3.5295536518096924 0.0 -0.0 -0.0 3.5295536518096924 -0.0 -0.0 -0.0 3.5295536518096924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.19918155670166 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00088606 -0.00106224 0.00032465 -Au 1.76477683 1.76477683 1.76477683 -0.00088607 0.00106226 -0.00032465 -3 -Lattice="2.3849809169769287 -2.3849809169769287 2.3849809169769287 3.379443645477295 3.379443645477295 -0.0 -3.379443645477295 -0.0 3.379443645477295" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.896977424621582 pbc="T T T" -Ba 1.92147589 1.45796943 1.92147589 0.00024159 -0.00464679 -0.00071031 -Au -1.39195848 -1.98748350 5.36692905 -0.00087082 0.00259756 0.00175743 -Au 0.86100382 -0.86100221 4.24044752 0.00062924 0.00204924 -0.00104713 -3 -Lattice="2.6590778827667236 0.0 -0.0 0.0 2.6590778827667236 0.0 -1.3295389413833618 -1.3295389413833618 4.101801872253418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.421415328979492 pbc="T T T" -H 0.00000000 0.00000000 3.05039763 0.00166824 0.00334911 0.54445857 -H 1.32953894 1.32953894 1.05140448 -0.00101358 0.00060485 -0.53798866 -Au 0.00000000 0.00000000 0.00000000 -0.00065461 -0.00395387 -0.00647014 -2 -Lattice="-1.6963862180709839 1.6963862180709839 -1.3849881887435913 1.6963862180709839 -1.6963862180709839 -1.3849881887435913 -3.416120767593384 -3.416120767593384 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.640202522277832 pbc="T T T" -Pt -5.11250639 -1.71973634 -1.38498867 0.00270799 -0.00014769 -0.00581081 -Au -1.70805991 -1.70806205 -1.38498867 -0.00270799 0.00014769 0.00581087 -3 -Lattice="-2.365751266479492 2.365751266479492 -1.5858019590377808 2.365751266479492 -2.365751266479492 -1.5858019590377808 -3.767660140991211 -3.767660140991211 1.5858019590377808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.095142364501953 pbc="T T T" -P -1.16135967 -1.16135967 -1.58580232 -0.10154358 -0.09397252 0.00581038 -P -0.09452473 -0.09452473 -0.00000031 0.08540872 0.08735353 0.00318738 -Au -2.51177239 -2.51177239 -0.00000031 0.01613487 0.00661897 -0.00899775 -3 -Lattice="-1.6617180109024048 1.6617180109024048 -1.3545937538146973 1.6617180109024048 -1.6617180109024048 -1.3545937538146973 -7.543322563171387 -7.543322563171387 1.3545937538146973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4599008560180664 pbc="T T T" -Au -5.02888203 -5.02888203 0.00000000 -0.00363898 0.00456966 -0.00213241 -Ne -2.37116790 -2.37116790 -1.35459375 0.05217698 0.04776548 0.00119268 -Ne -0.14327410 -0.14327410 0.00000000 -0.04853800 -0.05233516 0.00093974 -3 -Lattice="1.873469352722168 -1.873469352722168 1.873469352722168 3.306659698486328 3.306659698486328 -0.0 -3.306659698486328 0.0 3.306659698486328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.338385581970215 pbc="T T T" -Er 1.72671044 1.57995057 1.72671044 -0.00185826 -0.01557253 0.00182113 -Au 1.56122541 -1.56122410 1.56122541 -0.00469122 0.00353615 0.00175069 -Au 0.45900515 -0.45900378 3.76566482 0.00654946 0.01203637 -0.00357181 -2 -Lattice="3.263524293899536 -0.0 0.0 -0.0 3.263524293899536 -0.0 0.0 -0.0 3.263524293899536" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.974313735961914 pbc="T T T" -Ta 1.63176215 1.63176215 1.63176215 0.00835950 0.00005896 -0.00230230 -Au 0.00000000 0.00000000 0.00000000 -0.00835948 -0.00005898 0.00230227 -3 -Lattice="2.7939016819000244 -2.7939016819000244 2.7939016819000244 3.2550482749938965 3.2550482749938965 -0.0 -3.2550482749938965 -0.0 3.2550482749938965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.985313415527344 pbc="T T T" -Rb 2.01631713 1.23873162 2.01631713 0.00186443 0.00047016 -0.00328038 -Au 2.32825208 -2.32825160 2.32825208 -0.00006034 0.00034600 0.00394324 -Au 1.24323583 -1.24323535 4.49828386 -0.00180409 -0.00081616 -0.00066285 -3 -Lattice="1.6873244047164917 -1.6873244047164917 1.6873244047164917 3.4248673915863037 3.4248673915863037 -0.0 -3.4248673915863037 -0.0 3.4248673915863037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.798789978027344 pbc="T T T" -Zr 0.04816817 -0.04816817 3.47303629 -0.01288496 -0.00469810 -0.00356705 -Zr 1.63915586 1.78571165 1.63915646 -0.00197622 -0.00217291 0.00624706 -Au -0.00000020 0.00000020 0.00000040 0.01486117 0.00687093 -0.00267997 -3 -Lattice="3.3680882453918457 -0.0 0.0 0.0 3.3680882453918457 -0.0 -1.6840441226959229 -1.6840441226959229 4.286349296569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.479283332824707 pbc="T T T" -Pd 1.68404412 1.68404412 1.42878342 0.00140559 -0.00029340 -0.00183917 -Au 0.00000000 0.00000000 0.01020593 -0.00079598 -0.00053093 0.06224377 -Au 0.00000000 0.00000000 2.84736085 -0.00060959 0.00082434 -0.06040459 -3 -Lattice="3.9489753246307373 -0.0 0.0 -0.0 3.9489753246307373 0.0 -1.9744876623153687 -1.9744876623153687 2.6168665885925293" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.607961654663086 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.01438194 -0.02298893 -0.00318607 -C 0.00000000 0.00000000 1.98383331 0.01099485 0.01594594 0.48505461 -C 1.97448766 1.97448766 0.63303339 0.00338710 0.00704298 -0.48186839 -3 -Lattice="1.5456199645996094 -1.5456199645996094 1.5456199645996094 3.225846767425537 3.225846767425537 -0.0 -3.225846767425537 0.0 3.225846767425537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.314332962036133 pbc="T T T" -Ir 1.59048939 1.63535774 1.59048903 -0.01019191 -0.01199124 -0.00254489 -Au 1.50004303 -1.50004280 1.50004280 -0.09582809 0.10560919 -0.09697492 -Au 0.00070880 -0.00070853 3.22655535 0.10601997 -0.09361789 0.09951980 -3 -Lattice="3.9816715717315674 0.0 0.0 0.0 3.9816715717315674 -0.0 -1.9908357858657837 -1.9908357858657837 7.735901832580566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.179632186889648 pbc="T T T" -K 0.00000000 0.00000000 5.89008141 0.00017054 0.00021276 0.14065963 -K 1.99083579 1.99083579 1.84582019 -0.00224582 -0.00132089 -0.14131659 -Au 0.00000000 0.00000000 0.00000000 0.00207528 0.00110812 0.00065703 -3 -Lattice="1.8852109909057617 -1.8852109909057617 1.8852109909057617 3.299490213394165 3.299490213394165 -0.0 -3.299490213394165 0.0 3.299490213394165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.05868148803711 pbc="T T T" -Tm 1.72823441 1.57125723 1.72823441 -0.00915362 -0.00042082 0.00212675 -Au 1.57101107 -1.57100976 1.57101107 0.00364088 -0.00043771 0.00050740 -Au 0.47117838 -0.47117701 3.77066875 0.00551275 0.00085850 -0.00263415 -3 -Lattice="1.5109025239944458 -1.5109025239944458 1.5109025239944458 2.895796537399292 2.895796537399292 0.0 -2.895796537399292 0.0 2.895796537399292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.721036911010742 pbc="T T T" -Ni -0.20981412 0.20981412 2.68598318 0.00211887 0.00402157 -0.00297918 -Ni 1.72071695 1.17507958 1.72071779 -0.00086357 -0.00136039 -0.00307556 -Au 0.00000017 -0.00000017 0.00000096 -0.00125524 -0.00266117 0.00605479 -2 -Lattice="3.323178291320801 -0.0 -0.0 -0.0 3.323178291320801 0.0 0.0 0.0 3.323178291320801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.534867763519287 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.01858153 -0.01172076 0.00503369 -Ne 1.66158915 1.66158915 1.66158915 -0.01858155 0.01172076 -0.00503373 -2 -Lattice="3.214613437652588 -0.0 -0.0 -0.0 3.214613437652588 -0.0 0.0 -0.0 3.214613437652588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.678574562072754 pbc="T T T" -Ti 1.60730672 1.60730672 1.60730672 0.00156916 0.00336441 0.00628706 -Au 0.00000000 0.00000000 0.00000000 -0.00156918 -0.00336440 -0.00628706 -3 -Lattice="-1.8560982942581177 1.8560982942581177 -2.626894235610962 1.85609769821167 -1.85609769821167 -2.6268951892852783 -3.5346744060516357 -3.534675121307373 2.62689471244812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.28122615814209 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 -0.00293176 0.00167519 0.00131696 -Au -2.21620226 -2.21620226 0.00000000 -0.07654127 -0.07640427 -0.00062491 -Au -1.31847286 -1.31847227 -2.62689471 0.07947302 0.07472906 -0.00069205 -3 -Lattice="1.6517592668533325 -1.6517592668533325 1.6517592668533325 3.2879810333251953 3.2879810333251953 0.0 -3.2879810333251953 0.0 3.2879810333251953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.382225036621094 pbc="T T T" -Cd 1.64658046 1.64140093 1.64658046 0.00545570 0.00471686 -0.00004811 -Au 1.56118393 -1.56118369 1.56118393 0.00150015 -0.01573416 0.01370767 -Au 0.09575518 -0.09575489 3.38373637 -0.00695587 0.01101730 -0.01365958 -3 -Lattice="-4.089682102203369 4.089682102203369 -1.975509524345398 4.089682102203369 -4.089682102203369 -1.975509524345398 -4.909608840942383 -4.909608840942383 1.975509524345398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.5389275550842285 pbc="T T T" -Au -3.27307415 -3.27307415 0.00000000 0.00462998 0.01270808 -0.01012918 -I -1.94492173 -1.94492173 -1.97550952 -0.22625539 -0.23032902 0.00646870 -I -4.60122681 -4.60122681 -1.97550952 0.22162542 0.21762095 0.00366050 -3 -Lattice="3.8147060871124268 -3.8147060871124268 3.8147060871124268 2.943011999130249 2.943011999130249 -0.0 -2.943011999130249 0.0 2.943011999130249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.557491302490234 pbc="T T T" -Ca 1.88626528 -1.88626528 4.82927990 -0.07162863 0.07198467 -0.07813401 -Ca 1.92843914 1.01457286 1.92844164 0.07102814 -0.07232238 0.07887595 -Au -0.00000083 0.00000083 0.00000167 0.00060049 0.00033773 -0.00074194 -2 -Lattice="-1.7569847106933594 1.7569847106933594 -2.484795331954956 1.7569842338562012 -1.7569842338562012 -2.4847960472106934 -2.484795331954956 -2.484795331954956 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.8708600997924805 pbc="T T T" -Tm 0.00000000 0.00000000 0.00000000 0.00834873 0.00398553 -0.00798101 -Au -1.24239790 -1.24239731 -2.48479557 -0.00834871 -0.00398554 0.00798098 -2 -Lattice="-1.7660675048828125 1.7660675048828125 -2.49756121635437 1.7660669088363647 -1.7660669088363647 -2.4975621700286865 -2.4975101947784424 -2.4975101947784424 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.306495666503906 pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 0.01017598 0.00663844 -0.00337111 -Au -1.24875534 -1.24875474 -2.49756169 -0.01017599 -0.00663844 0.00337109 -2 -Lattice="4.018932342529297 -0.0 0.0 -0.0 4.018932342529297 -0.0 0.0 -0.0 4.018932342529297" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.071043968200684 pbc="T T T" -Rb 2.00946617 2.00946617 2.00946617 -0.00103327 0.00197286 -0.00512901 -Au 0.00000000 0.00000000 0.00000000 0.00103327 -0.00197286 0.00512901 -2 -Lattice="-1.6453821659088135 1.6453821659088135 -1.3796995878219604 1.6453821659088135 -1.6453821659088135 -1.3796995878219604 -3.3832664489746094 -3.3832664489746094 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.243997573852539 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 -0.01246930 0.00189162 -0.00979444 -Au -1.69163322 -1.69163322 -1.37969959 0.01246932 -0.00189161 0.00979441 -2 -Lattice="3.7173426151275635 -0.0 -0.0 0.0 3.7173426151275635 0.0 -0.0 0.0 3.7173426151275635" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.682519912719727 pbc="T T T" -La 1.85867131 1.85867131 1.85867131 0.00036829 0.01833680 0.00317513 -Au 0.00000000 0.00000000 0.00000000 -0.00036829 -0.01833680 -0.00317516 -2 -Lattice="-1.6272536516189575 1.6272536516189575 -2.301283359527588 1.6272531747817993 -1.6272531747817993 -2.301284074783325 -2.301283359527588 -2.301283359527588 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.829455375671387 pbc="T T T" -Mg 0.00000000 0.00000000 0.00000000 -0.00043782 -0.00346574 -0.00288146 -Au -1.15064192 -1.15064144 -2.30128384 0.00043783 0.00346573 0.00288145 -3 -Lattice="1.5137163400650024 -1.5137163400650024 1.5137163400650024 3.264770030975342 3.264770030975342 -0.0 -3.264770030975342 -0.0 3.264770030975342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.553730010986328 pbc="T T T" -Os 1.59282875 1.67194057 1.59282875 -0.00492218 -0.00645198 -0.00933710 -Au 1.26143026 -1.26143098 1.26143026 -0.00444773 0.00199989 0.00929565 -Au 0.17317355 -0.17317434 3.43794346 0.00936988 0.00445217 0.00004146 -3 -Lattice="-1.5789716243743896 1.5789716243743896 -1.7194405794143677 1.578971266746521 -1.578971266746521 -1.7194411754608154 -4.9709343910217285 -4.9709343910217285 1.7194408178329468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.978246688842773 pbc="T T T" -Au -3.27164435 -3.27164435 -0.00000000 -0.22810146 -0.23025811 0.00143350 -Au -1.69929028 -1.69928992 -1.71944082 0.22527912 0.22656418 -0.00364916 -Se 0.00000000 0.00000000 0.00000000 0.00282232 0.00369395 0.00221567 -2 -Lattice="3.2368123531341553 0.0 -0.0 0.0 3.2368123531341553 0.0 -0.0 0.0 3.2368123531341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.403032302856445 pbc="T T T" -Ga 1.61840618 1.61840618 1.61840618 -0.00113381 -0.00610547 0.00575281 -Au 0.00000000 0.00000000 0.00000000 0.00113381 0.00610547 -0.00575281 -3 -Lattice="3.187702178955078 0.0 0.0 0.0 3.187702178955078 0.0 -1.593851089477539 -1.593851089477539 4.532077789306641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.75141429901123 pbc="T T T" -Li 1.59385109 1.59385109 1.51069236 -0.00253141 0.00205833 -0.00245140 -Au 0.00000000 0.00000000 0.10853488 -0.00009113 -0.00341696 -0.04825121 -Au 0.00000000 0.00000000 2.91284966 0.00262254 0.00135861 0.05070261 -3 -Lattice="2.741833448410034 0.0 0.0 0.0 2.741833448410034 0.0 -1.370916724205017 -1.370916724205017 6.312537670135498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.883251190185547 pbc="T T T" -Tc 1.37091672 1.37091672 2.10417891 0.00167222 -0.00129206 0.00941900 -Au 0.00000000 0.00000000 0.07623817 -0.00331939 -0.00115447 0.03427313 -Au 0.00000000 0.00000000 4.13211966 0.00164716 0.00244653 -0.04369220 -2 -Lattice="-1.5057117938995361 1.5057117938995361 -2.1293985843658447 1.5057122707366943 -1.5057122707366943 -2.1293978691101074 -2.9186367988586426 -2.9186367988586426 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.433515548706055 pbc="T T T" -Hg -1.45931888 -1.45931935 -2.12939763 -0.00009476 -0.00296970 0.00217707 -Au -0.00000065 -0.00000065 0.00000060 0.00009474 0.00296971 -0.00217706 -3 -Lattice="-1.8670353889465332 1.8670353889465332 -1.593514323234558 1.8670353889465332 -1.8670353889465332 -1.593514323234558 -3.6170051097869873 -3.6170051097869873 1.593514323234558" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.179093360900879 pbc="T T T" -Au -2.52994108 -2.52994108 0.00000000 0.18148820 0.18136115 0.01467866 -Au -1.08706379 -1.08706379 -1.59351432 -0.18725425 -0.18751347 0.02740382 -O 0.00000000 0.00000000 0.00000000 0.00576595 0.00615245 -0.04208246 -3 -Lattice="3.4394359588623047 -0.0 -0.0 -0.0 3.4394359588623047 -0.0 -1.7197179794311523 -1.7197179794311523 4.436094284057617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.32058334350586 pbc="T T T" -Nb 0.00000000 0.00000000 2.95150423 -0.00729978 -0.00598444 -0.32715419 -Nb 1.71971798 1.71971798 1.48459017 0.00205699 -0.00098674 0.33716205 -Au 0.00000000 0.00000000 0.00000000 0.00524276 0.00697118 -0.01000783 -2 -Lattice="-1.7648810148239136 1.7648810148239136 -2.495918035507202 1.7648805379867554 -1.7648805379867554 -2.4959187507629395 -2.4959182739257812 -2.4959182739257812 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.196218490600586 pbc="T T T" -Tl -1.24795902 -1.24795842 -2.49591756 0.00255086 -0.00331188 -0.00008725 -Au 0.00000035 0.00000035 0.00000071 -0.00255085 0.00331188 0.00008725 -3 -Lattice="1.5773276090621948 -1.5773276090621948 1.5773276090621948 3.3054633140563965 3.3054633140563965 -0.0 -3.3054633140563965 0.0 3.3054633140563965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.21366024017334 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00011442 0.00013740 -0.00165030 -S -1.10182106 1.10182106 2.20364213 0.00237751 0.00280426 0.00131563 -S 1.10182106 2.20364213 1.10182106 -0.00249192 -0.00294165 0.00033469 -3 -Lattice="-1.7305196523666382 1.7305196523666382 -1.4169166088104248 1.7305196523666382 -1.7305196523666382 -1.4169166088104248 -7.294341564178467 -7.294341564178467 1.4169166088104248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.486568927764893 pbc="T T T" -Ar 0.00000000 0.00000000 0.00000000 0.00378551 0.00225556 0.00033298 -Au -4.56560373 -4.56560373 0.00000000 -0.01005717 -0.01041450 0.00120055 -Au -2.72873783 -2.72873783 -1.41691661 0.00627166 0.00815898 -0.00153351 -3 -Lattice="-1.9757198095321655 1.9757198095321655 -1.6148569583892822 1.9757198095321655 -1.9757198095321655 -1.6148569583892822 -7.763866424560547 -7.763866424560547 1.6148569583892822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.1380805969238281 pbc="T T T" -Au -5.17591238 -5.17591238 0.00000000 -0.00063239 0.00249384 -0.00283405 -Kr -2.71671867 -2.71671867 -1.61485696 -0.12583011 -0.12664463 0.00006715 -Kr -7.63510609 -7.63510609 -1.61485696 0.12646249 0.12415078 0.00276694 -3 -Lattice="-1.7012735605239868 1.7012735605239868 -2.4061036109924316 1.701272964477539 -1.701272964477539 -2.406104326248169 -3.6033425331115723 -3.6033432483673096 2.4061038494110107" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.580066680908203 pbc="T T T" -Nd -1.00229120 -1.00229061 -2.40610337 -0.74785757 -0.74140668 -0.01175073 -Nd -3.80216789 -3.80216742 -2.40610337 0.73685884 0.73589563 0.00951180 -Au -2.40222931 -2.40222931 0.00000068 0.01099890 0.00551110 0.00223893 -2 -Lattice="-1.818916916847229 1.818916916847229 -1.401631474494934 1.818916916847229 -1.818916916847229 -1.401631474494934 -3.52260160446167 -3.52260160446167 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.508233070373535 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 0.00428227 0.00225146 0.00209144 -Au -1.76130080 -1.76130080 -1.40163147 -0.00428227 -0.00225146 -0.00209146 -3 -Lattice="2.837602138519287 -0.0 0.0 0.0 2.837602138519287 0.0 -1.4188010692596436 -1.4188010692596436 6.043032646179199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.601009368896484 pbc="T T T" -Pt 1.41880107 1.41880107 2.01434445 -0.00069166 -0.00075545 -0.00568817 -Au 0.00000000 0.00000000 0.02925635 0.00196003 -0.00040961 -0.02925779 -Au 0.00000000 0.00000000 3.99943280 -0.00126838 0.00116505 0.03494594 -3 -Lattice="1.5242879390716553 -1.5242879390716553 1.5242879390716553 2.854313611984253 2.854313611984253 0.0 -2.854313611984253 0.0 2.854313611984253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.885787963867188 pbc="T T T" -Co -0.18929403 0.18929403 2.66502070 0.00459876 0.00124436 -0.00428875 -Co 1.71358180 1.14073181 1.71358287 -0.00275639 -0.00620298 -0.00474537 -Au -0.00000009 0.00000009 0.00000098 -0.00184238 0.00495869 0.00903410 -3 -Lattice="1.5799745321273804 -1.5799745321273804 1.5799745321273804 3.2563843727111816 3.2563843727111816 0.0 -3.2563843727111816 0.0 3.2563843727111816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37164878845215 pbc="T T T" -Ta 1.61212015 1.64426494 1.61212015 -0.01224277 -0.00820202 -0.00324919 -Au 1.31664598 -1.31664515 1.31664598 -0.00037006 -0.00224763 0.00644350 -Au 0.23118451 -0.23118369 3.48756886 0.01261277 0.01044968 -0.00319438 -2 -Lattice="3.172471284866333 0.0 -0.0 0.0 3.172471284866333 -0.0 0.0 -0.0 3.172471284866333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.532910346984863 pbc="T T T" -Pt 1.58623564 1.58623564 1.58623564 0.01017183 -0.00115696 -0.00008766 -Au 0.00000000 0.00000000 0.00000000 -0.01017183 0.00115698 0.00008767 -3 -Lattice="3.680372476577759 -0.0 -0.0 -0.0 3.680372476577759 -0.0 -1.8401862382888794 -1.8401862382888794 4.460858345031738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.259052276611328 pbc="T T T" -Y 1.84018624 1.84018624 1.48695254 -0.00284883 0.00164242 0.00324863 -Au 0.00000000 0.00000000 0.00311413 0.00048053 0.00051241 -0.02194537 -Au 0.00000000 0.00000000 2.97079110 0.00236832 -0.00215482 0.01869674 -3 -Lattice="-1.9324796199798584 1.9324796199798584 -1.5712755918502808 1.9324796199798584 -1.9324796199798584 -1.5712755918502808 -4.49411678314209 -4.49411678314209 1.5712755918502808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.489631652832031 pbc="T T T" -Au -3.00976133 -3.00976133 0.00000000 0.26973066 0.27016759 0.00262417 -Au -1.48435557 -1.48435557 -1.57127559 -0.28381535 -0.27977693 0.00170155 -Cl 0.00000000 0.00000000 0.00000000 0.01408470 0.00960936 -0.00432575 -3 -Lattice="3.2204747200012207 -3.2204747200012207 3.2204747200012207 2.534014940261841 2.534014940261841 0.0 -2.534014940261841 -0.0 2.534014940261841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.944062232971191 pbc="T T T" -Au 3.18012190 -3.18012190 3.18012190 -0.18590151 0.18328905 -0.19055729 -Au 1.34266555 -1.34266555 3.87668061 0.17821836 -0.19408238 0.19233075 -Br 1.91816378 0.61585116 1.91816378 0.00768314 0.01079338 -0.00177344 -3 -Lattice="-1.371052861213684 1.371052861213684 -1.9394934177398682 1.3710525035858154 -1.3710525035858154 -1.939494013786316 -4.1364312171936035 -4.136431694030762 1.9394936561584473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.86994171142578 pbc="T T T" -Rh -1.30370605 -1.30370569 -1.93949318 -0.09826777 -0.09934463 -0.00158288 -Rh -0.07510640 -0.07510640 0.00000055 0.08991268 0.09400126 -0.00044550 -Au -2.75762177 -2.75762177 0.00000055 0.00835508 0.00534338 0.00202835 -2 -Lattice="3.003422498703003 -0.0 -0.0 0.0 3.003422498703003 0.0 -0.0 0.0 3.003422498703003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.447332382202148 pbc="T T T" -Fe 1.50171125 1.50171125 1.50171125 0.00449711 0.00140086 0.00009540 -Au 0.00000000 0.00000000 0.00000000 -0.00449713 -0.00140085 -0.00009540 -3 -Lattice="-1.9017692804336548 1.9017692804336548 -2.689547061920166 1.901768684387207 -1.901768684387207 -2.6895477771759033 -4.290057182312012 -4.290058135986328 2.689547300338745" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.9807767868042 pbc="T T T" -Cs 1.90176868 -1.90176868 -2.68954706 -0.00320619 -0.00005479 -0.00254943 -Au -2.24758720 -2.24758720 0.00000076 -0.37155098 -0.37334883 0.00237723 -Au -2.04247093 -2.04247022 -2.68954659 0.37475717 0.37340358 0.00017224 -3 -Lattice="2.724719762802124 -2.724719762802124 2.724719762802124 2.798938035964966 2.798938035964966 0.0 -2.798938035964966 0.0 2.798938035964966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.135055541992188 pbc="T T T" -Sn 1.84121895 0.95771712 1.84121895 0.00867672 -0.00186119 -0.00080877 -Au 2.71107340 -2.71107531 2.71107340 -0.04517203 0.03909975 -0.04094602 -Au 0.89714622 -0.89714813 3.69608426 0.03649531 -0.03723855 0.04175479 -3 -Lattice="3.3028783798217773 0.0 -0.0 0.0 3.3028783798217773 -0.0 -1.6514391899108887 -1.6514391899108887 5.7253875732421875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.235167503356934 pbc="T T T" -Sc 0.00000000 0.00000000 4.02299213 -0.00158968 0.00565018 -0.34385186 -Sc 1.65143931 1.65143931 1.70239544 -0.00062775 0.00833705 0.34222990 -Au 0.00000000 0.00000000 0.00000000 0.00221743 -0.01398723 0.00162197 -3 -Lattice="2.7432398796081543 -0.0 0.0 0.0 2.7432398796081543 0.0 -1.3716199398040771 -1.3716199398040771 5.821269512176514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.431285858154297 pbc="T T T" -Ru 0.00000000 0.00000000 3.72711015 0.00134860 -0.00452722 -0.16007715 -Ru 1.37161994 1.37161994 2.09415936 -0.00330801 0.00419958 0.15650293 -Au 1.37161994 1.37161994 5.82126951 0.00195947 0.00032762 0.00357417 -3 -Lattice="-2.3632805347442627 2.3632805347442627 -1.5876655578613281 2.3632805347442627 -2.3632805347442627 -1.5876655578613281 -3.4243435859680176 -3.4243435859680176 1.5876655578613281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.016952514648438 pbc="T T T" -Au -2.46575093 -2.46575093 0.00000000 0.12140387 0.11807770 0.02101661 -Au -0.95859271 -0.95859271 -1.58766556 -0.11514115 -0.12081820 0.02394796 -C 0.00000000 0.00000000 0.00000000 -0.00626276 0.00274049 -0.04496457 -3 -Lattice="2.98836350440979 0.0 -0.0 0.0 2.98836350440979 -0.0 -1.494181752204895 -1.494181752204895 5.559423446655273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.995651245117188 pbc="T T T" -Ti 0.00000000 0.00000000 3.69031835 -0.00560307 -0.00299346 0.05012582 -Ti 1.49418175 1.49418175 1.86910510 0.00401027 0.00327811 -0.04677479 -Au 0.00000000 0.00000000 0.00000000 0.00159281 -0.00028465 -0.00335104 -3 -Lattice="3.7027199268341064 0.0 -0.0 0.0 3.7027199268341064 0.0 -1.8513599634170532 -1.8513599634170532 4.224729061126709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.129990577697754 pbc="T T T" -Sn 1.85135996 1.85135996 1.40824330 0.00387050 -0.00317173 0.00047716 -Au 1.85135996 1.85135996 4.21260738 -0.00319876 0.00253898 -0.01312373 -Au 0.00000000 0.00000000 2.82860827 -0.00067174 0.00063276 0.01264655 -2 -Lattice="3.1274406909942627 -0.0 0.0 0.0 3.1274406909942627 -0.0 -0.0 -0.0 3.1274406909942627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.098072052001953 pbc="T T T" -Os 1.56372035 1.56372035 1.56372035 0.00067646 -0.00565265 -0.00157094 -Au 0.00000000 0.00000000 0.00000000 -0.00067648 0.00565261 0.00157097 -2 -Lattice="2.8536112308502197 0.0 -0.0 0.0 2.8536112308502197 -0.0 0.0 -0.0 2.8536112308502197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.3371000289917 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00924341 -0.00761721 0.02142142 -N 1.42680562 1.42680562 1.42680562 -0.00924338 0.00761728 -0.02142142 -2 -Lattice="3.139237403869629 0.0 0.0 0.0 3.139237403869629 -0.0 0.0 -0.0 3.139237403869629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.257904052734375 pbc="T T T" -Ir 1.56961870 1.56961870 1.56961870 0.00123975 -0.03299424 0.00653795 -Au 0.00000000 0.00000000 0.00000000 -0.00123969 0.03299430 -0.00653790 -3 -Lattice="-1.8037400245666504 1.8037400245666504 -1.4942052364349365 1.8037400245666504 -1.8037400245666504 -1.4942052364349365 -6.867584228515625 -6.867584228515625 1.4942052364349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.585859298706055 pbc="T T T" -Au -4.27613592 -4.27613592 0.00000000 -0.06945376 -0.07163990 0.00156433 -Au -2.59144831 -2.59144831 -1.49420524 0.06455673 0.06654643 -0.00208314 -Kr 0.00000000 0.00000000 0.00000000 0.00489706 0.00509349 0.00051904 -2 -Lattice="-1.511378288269043 1.511378288269043 -2.137458086013794 1.5113778114318848 -1.5113778114318848 -2.1374588012695312 -2.1375768184661865 -2.1375768184661865 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.036408424377441 pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 0.00823620 0.00960087 0.00086393 -Au -1.06878865 -1.06878817 -2.13745832 -0.00823621 -0.00960087 -0.00086387 -3 -Lattice="1.6749417781829834 -1.6749417781829834 1.6749417781829834 3.5421457290649414 3.5421457290649414 -0.0 -3.5421457290649414 -0.0 3.5421457290649414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.941908359527588 pbc="T T T" -Na -0.10395203 0.10395203 3.43819332 -0.00845959 0.00495788 -0.00576863 -Na 1.77889407 1.76325166 1.77889383 0.00792669 -0.00748770 0.00668328 -Au 0.00000010 -0.00000010 -0.00000021 0.00053287 0.00252980 -0.00091466 -3 -Lattice="-1.702439546585083 1.702439546585083 -2.4105238914489746 1.7024390697479248 -1.7024390697479248 -2.410524606704712 -4.6125922203063965 -4.612592697143555 2.410524368286133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.77645492553711 pbc="T T T" -Pb -3.28829741 -3.28829741 0.00000000 -0.03559755 -0.03792315 0.00006715 -Pb -1.32429540 -1.32429492 -2.41052437 0.03771647 0.03811753 0.00023550 -Au 0.00000000 0.00000000 0.00000000 -0.00211891 -0.00019438 -0.00030264 -3 -Lattice="-1.384839415550232 1.384839415550232 -1.9638136625289917 1.384839415550232 -1.384839415550232 -1.9638136625289917 -5.11946964263916 -5.11946964263916 1.9638136625289917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.968974113464355 pbc="T T T" -As -1.82593870 -1.82593870 -1.96381450 -0.03502604 -0.03608140 0.00196693 -As -5.00002003 -5.00002003 -1.96381450 0.03748132 0.03825642 -0.00018724 -Au -3.41297936 -3.41297936 -0.00000083 -0.00245531 -0.00217508 -0.00177969 -3 -Lattice="-1.3706836700439453 1.3706836700439453 -1.938915729522705 1.370683193206787 -1.370683193206787 -1.9389163255691528 -4.464005947113037 -4.464006423950195 1.9389159679412842" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.887033462524414 pbc="T T T" -Tc 0.00000000 0.00000000 0.00000000 0.00173753 -0.00038752 0.00097715 -Au -3.02978063 -3.02978063 0.00000000 -0.02873215 -0.02346139 0.00268057 -Au -1.43422556 -1.43422508 -1.93891597 0.02699459 0.02384892 -0.00365788 -3 -Lattice="-1.675161361694336 1.675161361694336 -1.3673532009124756 1.675161361694336 -1.675161361694336 -1.3673532009124756 -7.340758800506592 -7.340758800506592 1.3673532009124756" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.1392927169799805 pbc="T T T" -Au -4.61820602 -4.61820602 0.00000000 -0.03437182 -0.03676032 -0.00133058 -Au -2.72255301 -2.72255301 -1.36735320 0.03967176 0.04013835 -0.00106796 -Ne 1.67516136 -1.67516136 -1.36735320 -0.00529994 -0.00337802 0.00239853 -3 -Lattice="-1.9119677543640137 1.9119677543640137 -2.70395827293396 1.911967158317566 -1.911967158317566 -2.7039589881896973 -3.2504425048828125 -3.2504429817199707 2.703958749771118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.205928802490234 pbc="T T T" -Dy -1.19145453 -1.19145393 -2.70395803 0.01679789 0.00721322 -0.00763435 -Dy -3.14246917 -3.14246845 -2.70395803 0.00112655 -0.01377276 0.00111914 -Au -2.16696167 -2.16696167 0.00000076 -0.01792446 0.00655954 0.00651521 -3 -Lattice="1.8607304096221924 -1.8607304096221924 1.8607304096221924 3.3167402744293213 3.3167402744293213 -0.0 -3.3167402744293213 0.0 3.3167402744293213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.61619758605957 pbc="T T T" -Dy 1.72582400 1.59091699 1.72582400 0.01409914 0.01089925 -0.00566065 -Au 1.55060971 -1.55060899 1.55060971 -0.01212839 -0.00791974 0.00486817 -Au 0.44502848 -0.44502780 3.76176882 -0.00197072 -0.00297952 0.00079249 -3 -Lattice="2.7802274227142334 0.0 0.0 0.0 2.7802274227142334 0.0 -1.3901137113571167 -1.3901137113571167 5.828713893890381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.651670455932617 pbc="T T T" -Os 0.00000000 0.00000000 3.73185921 0.01344053 -0.00657214 0.45065692 -Os 1.39011371 1.39011371 2.09685493 -0.01902413 0.00705931 -0.46790817 -Au 0.00000000 0.00000000 0.00000000 0.00558357 -0.00048724 0.01725131 -3 -Lattice="-1.3096355199813843 1.3096355199813843 -1.8519076108932495 1.3096351623535156 -1.3096351623535156 -1.8519082069396973 -3.829636812210083 -3.829637050628662 1.8519078493118286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.462806701660156 pbc="T T T" -Fe -1.12205541 -1.12205493 -1.85190737 0.00874470 0.00255539 0.00434577 -Fe -0.15449288 -0.15449288 0.00000052 -0.00846030 -0.00566833 -0.00172280 -Au -2.55309248 -2.55309248 0.00000052 -0.00028440 0.00311291 -0.00262302 -3 -Lattice="-2.586193323135376 2.586193323135376 -1.9022756814956665 2.586193323135376 -2.586193323135376 -1.9022756814956665 -4.292916774749756 -4.292916774749756 1.9022756814956665" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.866126537322998 pbc="T T T" -Au -2.86194491 -2.86194491 0.00000000 -0.00047328 -0.00025460 0.00054722 -Br -1.65947878 -1.65947878 -1.90227568 -0.16536832 -0.16498700 0.00006453 -Br -4.06441069 -4.06441069 -1.90227568 0.16584156 0.16524157 -0.00061175 -2 -Lattice="3.175201892852783 0.0 0.0 0.0 3.175201892852783 0.0 0.0 0.0 3.175201892852783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.548483848571777 pbc="T T T" -Al 1.58760095 1.58760095 1.58760095 0.00198387 -0.01335296 0.00528332 -Au 0.00000000 0.00000000 0.00000000 -0.00198387 0.01335294 -0.00528332 -3 -Lattice="1.598497748374939 -1.598497748374939 1.598497748374939 3.4064102172851562 3.4064102172851562 -0.0 -3.4064102172851562 -0.0 3.4064102172851562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.719053268432617 pbc="T T T" -Na 1.66830337 1.73810816 1.66830337 -0.00032851 -0.00456679 0.00110713 -Au 1.33208215 -1.33208084 1.33208215 -0.00095766 0.00097397 -0.00040787 -Au 0.19661213 -0.19661076 3.60302234 0.00128618 0.00359281 -0.00069925 -2 -Lattice="-1.8585485219955444 1.8585485219955444 -2.628364086151123 1.8585479259490967 -1.8585479259490967 -2.6283650398254395 -2.6283531188964844 -2.6283531188964844 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.679283142089844 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00242791 0.01861300 0.00549365 -Au -1.31417692 -1.31417632 -2.62836456 -0.00242792 -0.01861300 -0.00549364 -3 -Lattice="2.4835867881774902 0.0 -0.0 0.0 2.4835867881774902 -0.0 -1.2417933940887451 -1.2417933940887451 10.00866985321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.796697616577148 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00028236 0.00162561 0.00737228 -S 0.00000000 0.00000000 6.78318024 -0.00015013 -0.00136387 0.03170862 -S 1.24179339 1.24179339 3.22548985 0.00043246 -0.00026181 -0.03908091 -3 -Lattice="2.930936098098755 -2.930936098098755 2.930936098098755 2.752868413925171 2.752868413925171 -0.0 -2.752868413925171 -0.0 2.752868413925171" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.89889669418335 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00067390 0.00014330 0.01652314 -Cl 1.27728665 -1.27728665 4.03015518 -0.15475111 0.15270889 -0.15650396 -Cl 1.65364945 1.09921896 1.65364945 0.15542501 -0.15285219 0.13998079 -2 -Lattice="1.9914922714233398 0.0 1.9914922714233398 1.9914922714233398 -1.9914922714233398 -0.0 3.9665050506591797 1.9750126600265503 -1.9750126600265503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.437821388244629 pbc="T T T" -Pd 0.00000000 0.00000000 0.00000000 0.00045915 -0.00007440 -0.00159504 -Au 3.97474480 -0.00823981 0.00823981 -0.00045915 0.00007440 0.00159504 -3 -Lattice="2.4665398597717285 -0.0 2.4665398597717285 2.4665398597717285 0.0 -2.4665398597717285 -2.4665398597717285 6.263272762298584 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.261256217956543 pbc="T T T" -Bi 2.46653914 5.99375916 0.00000000 0.00027402 -0.12455106 0.00301345 -Bi 2.46653914 2.35727382 0.00000000 -0.00136043 0.12094262 0.00029881 -Au -0.00000070 4.17551661 0.00000000 0.00108640 0.00360842 -0.00331226 -3 -Lattice="-2.0024940967559814 -0.0 -2.0024940967559814 0.0 -3.774373769760132 0.0 -3.0983190536499023 1.887186884880066 5.100813388824463" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.987422943115234 pbc="T T T" -Hg -2.45011353 -1.88718629 0.44761994 -0.03285628 0.00207653 0.03711319 -Hg -5.01846933 -1.88718629 3.01597595 0.03563285 0.00003175 -0.03615274 -Au -2.73304439 0.00000055 2.73304486 -0.00277658 -0.00210828 -0.00096050 -2 -Lattice="2.021496534347534 0.0 2.021496534347534 2.021496534347534 -2.021496534347534 -0.0 4.361557483673096 2.3400611877441406 -2.3400611877441406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.028285980224609 pbc="T T T" -Au 4.20227528 0.15928233 -0.15928233 -0.00430042 -0.00573427 0.00392851 -Se 0.00000000 0.00000000 0.00000000 0.00430039 0.00573425 -0.00392850 -2 -Lattice="2.7671077251434326 -8.700000080352766e-07 2.767108201980591 2.767108201980591 -2.7671077251434326 -8.700000080352766e-07 3.6894772052764893 0.9223700165748596 -0.9223687052726746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.913605690002441 pbc="T T T" -Sc 0.00000000 0.00000000 0.00000000 0.00458740 0.00614381 0.00180230 -Au 4.61184645 -0.92236930 0.92236930 -0.00458740 -0.00614382 -0.00180231 -3 -Lattice="-2.6400034427642822 -0.0 -2.6400034427642822 2.6400034427642822 -2.6400034427642822 0.0 -3.2860352993011475 -3.2860352993011475 3.2860352993011475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.877257347106934 pbc="T T T" -Pr 0.12811783 0.12811783 -0.12811783 -0.85275608 -0.84142053 0.85701436 -Pr -1.43880641 -4.07880974 1.43880641 0.85325402 0.84218884 -0.84991765 -Au -1.97534597 -1.97534597 -0.66465741 -0.00049790 -0.00076826 -0.00709664 -3 -Lattice="-2.5341291427612305 -0.0 -2.5341291427612305 2.5341291427612305 -2.5341291427612305 0.0 -3.220097541809082 -3.220097541809082 3.220097541809082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.946382522583008 pbc="T T T" -Au -1.87769115 -1.87769115 -0.65643728 0.18964410 0.18237343 -0.18471295 -Au 2.49374604 -2.57451224 0.04038388 -0.19047070 -0.18393336 0.18706274 -Br -1.30202138 -3.83615041 1.30202210 0.00082659 0.00155991 -0.00234981 -3 -Lattice="1.8619494438171387 -0.0 1.8619494438171387 1.8619494438171387 -0.0 -1.8619494438171387 -1.8619494438171387 10.301955223083496 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.2183122634887695 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00393515 -0.00435091 -0.00347841 -Ne 1.86194944 3.68876529 0.00000000 -0.00198847 0.00159911 0.00167326 -Ne 0.00000000 6.61318970 0.00000000 -0.00194668 0.00275180 0.00180514 -3 -Lattice="-2.3308093547821045 -0.0 -2.3308093547821045 2.3308093547821045 -2.3308093547821045 -0.0 -3.3450753688812256 -3.3450753688812256 3.3450753688812256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.393755912780762 pbc="T T T" -As -1.45311499 -3.78392339 1.45311499 -0.00113503 0.00061929 0.00224203 -Au -1.92039025 -1.92038929 -0.41041902 0.15941134 0.15257137 -0.15637976 -Au -3.31664920 -3.31664801 3.31664920 -0.15827629 -0.15319067 0.15413767 -3 -Lattice="1.93966543674469 -0.0 1.93966543674469 1.93966543674469 -0.0 -1.93966543674469 -1.93966543674469 6.318491458892822 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.206378936767578 pbc="T T T" -Os 0.00000000 4.21232748 0.00000000 -0.00202643 -0.00062857 -0.00629497 -Au 1.93966544 6.24974585 0.00000000 0.00277758 -0.04119378 0.00351455 -Au 1.93966544 2.17490864 0.00000000 -0.00075114 0.04182234 0.00278041 -2 -Lattice="1.987207293510437 -0.0 1.987207293510437 1.987207293510437 -1.987207293510437 0.0 3.766042470932007 1.7788351774215698 -1.7788351774215698" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.323177337646484 pbc="T T T" -Cu 0.00000000 0.00000000 0.00000000 0.00335917 0.00003775 -0.00280301 -Au 3.87022853 -0.10418607 0.10418607 -0.00335918 -0.00003774 0.00280301 -3 -Lattice="-2.1168582439422607 0.0 -2.1168582439422607 2.1168582439422607 -2.1168582439422607 -0.0 -2.365609884262085 -2.365609884262085 2.365609884262085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.950788497924805 pbc="T T T" -B -1.97134054 -1.97134054 1.97134054 0.00412960 -0.01945594 -0.00674104 -B -1.26572108 -3.38257933 1.26572108 -0.01085322 0.00541464 -0.00784434 -Au -1.49415493 -1.49415493 -0.62270325 0.00672364 0.01404133 0.01458533 -3 -Lattice="-1.7879478931427002 0.0 -1.7879478931427002 -0.0 -2.5285403728485107 0.0 -2.437640905380249 1.2642701864242554 4.225588798522949" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.63595962524414 pbc="T T T" -Au -2.00451231 -1.26427019 0.21656477 -0.02145905 -0.01314714 0.01209481 -C -3.53206468 -1.26427019 1.74411714 1.31198883 -0.01216186 -1.32039523 -C -2.91460085 0.00000000 2.91460133 -1.29052973 0.02530861 1.30830026 -3 -Lattice="-3.245195150375366 0.0 -3.245195150375366 -0.0 -4.589395523071289 -0.0 -1.546961784362793 2.2946977615356445 4.79215669631958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.971569061279297 pbc="T T T" -Cs -2.11303973 0.00000000 2.11304021 0.00092837 -0.00231900 -0.00378640 -Au -2.80280256 -2.29469776 -0.44239205 0.25367406 0.00493379 -0.25389963 -Au -4.66847229 -2.29469776 1.42327750 -0.25460243 -0.00261479 0.25768605 -3 -Lattice="2.033280611038208 -0.0 2.033280611038208 2.033280611038208 0.0 -2.033280611038208 -2.033280611038208 4.877089977264404 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.137699127197266 pbc="T T T" -Au 2.03327990 4.67565250 0.00000000 -0.00561371 -0.04947275 0.00482209 -Au 2.03327990 1.82713485 0.00000000 -0.00200082 0.04649931 0.00736326 -N -0.00000058 3.25139380 0.00000000 0.00761453 0.00297329 -0.01218535 -2 -Lattice="2.1453640460968018 -0.0 2.1453640460968018 2.1453640460968018 -0.0 -2.1453640460968018 -0.0 4.088609218597412 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.562552452087402 pbc="T T T" -Zr 2.14536333 2.04430461 0.00000000 -0.00065342 0.00361823 -0.00332552 -Au -0.00000061 0.00000000 0.00000000 0.00065336 -0.00361824 0.00332552 -3 -Lattice="2.9364633560180664 0.0 2.9364633560180664 2.9364633560180664 0.0 -2.9364633560180664 -2.9364633560180664 8.258028984069824 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.203697204589844 pbc="T T T" -Rb 2.93646264 1.92131114 0.00000000 0.00165075 -0.09654129 -0.00261581 -Rb -0.00000083 6.33671761 0.00000000 -0.00080861 0.10334978 0.00151373 -Au -0.00000083 0.00000000 0.00000000 -0.00084214 -0.00680849 0.00110208 -3 -Lattice="-1.968990445137024 0.0 -1.968990445137024 1.968990445137024 -1.968990445137024 0.0 -4.019896507263184 -4.019896507263184 4.019896507263184" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55729866027832 pbc="T T T" -Pt -4.00624275 -4.00624275 4.00624275 0.10688867 0.10858859 -0.10899783 -Pt -2.03725529 -4.00624561 2.03725529 -0.10493496 -0.10574710 0.10331328 -Au -1.99629581 -1.99629581 0.02730537 -0.00195371 -0.00284149 0.00568451 -3 -Lattice="-1.9274684190750122 -0.0 -1.9274684190750122 -0.0 -4.005782604217529 0.0 -2.0911855697631836 2.0028913021087646 4.018653869628906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.166746139526367 pbc="T T T" -Ru -2.03661275 0.00000000 2.03661275 0.00453557 -0.01326027 -0.01149824 -Au -2.00459003 -2.00289130 0.07712146 0.05863686 0.00454835 -0.05448141 -Au -3.99610400 -2.00289130 2.06863570 -0.06317243 0.00871189 0.06597970 -3 -Lattice="1.8683198690414429 -0.0 1.8683198690414429 1.8683198690414429 0.0 -1.8683198690414429 -1.8683198690414429 5.312691688537598 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.138452529907227 pbc="T T T" -Co 1.86831939 1.95876753 0.00000000 -0.00342011 -0.18331434 0.00082466 -Co -0.00000053 3.35392427 0.00000000 0.00019671 0.17439061 0.00098906 -Au -0.00000053 0.00000000 0.00000000 0.00322354 0.00892380 -0.00181371 -2 -Lattice="2.585653305053711 -8.12999985555507e-07 2.585653781890869 2.585653781890869 -2.585653305053711 -8.12999985555507e-07 3.447538375854492 0.8618855476379395 -0.8618842959403992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.314075469970703 pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 -0.00060689 0.00025582 0.00751711 -Au 4.30942297 -0.86188430 0.86188430 0.00060692 -0.00025581 -0.00751713 -2 -Lattice="2.318692684173584 -7.2900002123788e-07 2.318693161010742 2.318693161010742 -2.318692684173584 -7.2900002123788e-07 3.091590642929077 0.7728981375694275 -0.7728970646858215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.821624755859375 pbc="T T T" -B 0.00000000 0.00000000 0.00000000 0.02055348 -0.01972649 0.00962872 -Au 3.86448836 -0.77289766 0.77289766 -0.02055347 0.01972651 -0.00962873 -3 -Lattice="-2.628417491912842 -0.0 -2.628417491912842 -0.0 -3.717114210128784 0.0 -1.9361052513122559 1.858557105064392 4.564522743225098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.894368171691895 pbc="T T T" -Pr -2.16687536 0.00000000 2.16687536 0.00204580 0.00635941 0.00712660 -Au -2.38094902 -1.85855711 -0.24746855 -0.01587785 -0.00400373 0.01348475 -Au -4.58121920 -1.85855711 1.95280170 0.01383205 -0.00235566 -0.02061135 -2 -Lattice="2.915529489517212 -9.159999763141968e-07 2.91552996635437 2.91552996635437 -2.915529489517212 -9.159999763141968e-07 3.8873281478881836 0.9717991352081299 -0.9717977643013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.811045169830322 pbc="T T T" -Yb 0.00000000 0.00000000 0.00000000 -0.00197668 -0.00125755 -0.01094241 -Au 4.85919380 -0.97186565 0.97186565 0.00197667 0.00125755 0.01094242 -2 -Lattice="1.9005756378173828 0.0 1.9005756378173828 1.9005756378173828 -0.0 -1.9005756378173828 0.0 4.225358963012695 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.979558944702148 pbc="T T T" -Tc 1.90057504 2.11267972 0.00000000 -0.00251212 0.00265864 -0.00654150 -Au -0.00000054 0.00000027 0.00000000 0.00251210 -0.00265865 0.00654149 -2 -Lattice="2.025005578994751 0.0 2.025005578994751 2.025005578994751 -2.025005578994751 -0.0 5.604693412780762 3.57968807220459 -3.57968807220459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.7503223419189453 pbc="T T T" -Ar 0.00000000 0.00000000 0.00000000 -0.00189205 -0.00318760 0.00179491 -Au 4.82735252 0.77734125 -0.77734125 0.00189206 0.00318763 -0.00179492 -2 -Lattice="2.4065356254577637 -0.0 2.4065356254577637 2.4065356254577637 -2.4065356254577637 0.0 3.953731060028076 1.5471954345703125 -1.5471954345703125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.105890274047852 pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 -0.00283067 0.01573766 -0.00177511 -Au 4.38340139 -0.42967016 0.42967016 0.00283067 -0.01573768 0.00177511 -3 -Lattice="2.014719247817993 -0.0 2.014719247817993 2.014719247817993 -0.0 -2.014719247817993 -2.014719247817993 5.046418190002441 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.660988807678223 pbc="T T T" -B 0.00000000 3.36427832 0.00000000 -0.00086318 0.00037769 -0.00544077 -Au 2.01471925 4.76322556 0.00000000 0.00286862 0.04077142 0.00180407 -Au 2.01471925 1.96533096 0.00000000 -0.00200547 -0.04114908 0.00363669 -3 -Lattice="-1.942931890487671 -0.0 -1.942931890487671 1.942931890487671 -1.942931890487671 0.0 -3.963940382003784 -3.963940382003784 3.963940382003784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.769775390625 pbc="T T T" -Os -3.88758206 -3.88758206 3.88758206 -0.02649818 -0.02872121 0.02837064 -Os -2.07134080 -4.01427269 2.07134080 0.02643607 0.03108719 -0.03751925 -Au -1.96895730 -1.96895730 0.02602539 0.00006214 -0.00236607 0.00914866 -3 -Lattice="2.0110323429107666 0.0 2.0110323429107666 2.0110323429107666 0.0 -2.0110323429107666 -2.0110323429107666 6.079605579376221 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.64461898803711 pbc="T T T" -P 0.00000000 4.05307102 0.00000000 0.00280400 0.00291645 -0.00244823 -Au 2.01103210 6.00586319 0.00000000 0.00085254 -0.10986248 0.00129140 -Au 2.01103210 2.10027885 0.00000000 -0.00365654 0.10694602 0.00115684 -3 -Lattice="-1.930506944656372 -0.0 -1.930506944656372 1.930506944656372 -1.930506944656372 -0.0 -3.9188342094421387 -3.9188342094421387 3.9188342094421387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.479320526123047 pbc="T T T" -Ru -3.83937573 -5.76988220 1.90886950 -0.02079894 -0.02409430 0.01939511 -Ru -2.04851127 -3.97901773 2.04851198 0.02466893 0.02666098 -0.02496757 -Au -1.94977999 -1.94977939 0.01927358 -0.00386992 -0.00256667 0.00557244 -3 -Lattice="2.0354080200195312 0.0 2.0354080200195312 2.0354080200195312 0.0 -2.0354080200195312 -2.0354080200195312 4.948277473449707 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.552456855773926 pbc="T T T" -Au 2.03540754 4.72010803 0.00000000 0.00332563 0.15220857 0.00512747 -Au 2.03540754 1.87759471 0.00000000 -0.00007381 -0.13917053 0.00517670 -C -0.00000058 3.29885125 0.00000000 -0.00325187 -0.01303813 -0.01030415 -2 -Lattice="2.8127353191375732 -8.83999973666505e-07 2.8127357959747314 2.8127357959747314 -2.8127353191375732 -8.83999973666505e-07 3.7503139972686768 0.9375790953636169 -0.9375777840614319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.033527851104736 pbc="T T T" -In 0.00000000 0.00000000 0.00000000 0.00080914 0.00500888 0.00072416 -Au 4.68789244 -0.93757856 0.93757856 -0.00080913 -0.00500888 -0.00072416 -2 -Lattice="1.9506374597549438 -0.0 1.9506374597549438 1.9506374597549438 -1.9506374597549438 0.0 3.9340922832489014 1.9834548234939575 -1.9834548234939575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.430811882019043 pbc="T T T" -V 0.00000000 0.00000000 0.00000000 0.01291107 0.01505990 -0.01475245 -Au 3.91768360 0.01640868 -0.01640868 -0.01291102 -0.01505989 0.01475243 -3 -Lattice="-2.6057276725769043 -0.0 -2.6057276725769043 2.6057276725769043 -2.6057276725769043 -0.0 -2.5300514698028564 -2.5300514698028564 2.5300514698028564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.149170875549316 pbc="T T T" -Au -1.71192634 -1.71192598 -0.89380062 0.01096591 0.00327214 0.01523197 -S -2.69523144 -0.08950344 -2.51622319 -0.26129472 -0.26736060 0.24684611 -S -0.72862124 -3.33434868 0.72862202 0.25032884 0.26408839 -0.26207805 -3 -Lattice="-1.9729324579238892 0.0 -1.9729324579238892 -0.0 -3.9229962825775146 0.0 -1.9769724607467651 1.9614981412887573 3.9499049186706543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.939430236816406 pbc="T T T" -Pd -3.94340444 -1.96149981 1.97047567 0.01930221 -0.00345759 -0.01963558 -Pd -1.98212278 -0.00000170 1.98212647 -0.01874506 -0.00009132 0.01676824 -Au -1.97427738 -1.96149981 0.00134855 -0.00055715 0.00354890 0.00286735 -2 -Lattice="2.0161447525024414 0.0 2.0161447525024414 2.0161447525024414 -2.0161447525024414 -0.0 3.8453402519226074 1.8291953802108765 -1.8291953802108765" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.654909610748291 pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 0.00229366 0.00427324 -0.00241440 -Au 3.93881488 -0.09347474 0.09347474 -0.00229367 -0.00427325 0.00241440 -3 -Lattice="2.418949604034424 0.0 2.418949604034424 2.418949604034424 0.0 -2.418949604034424 -2.418949604034424 4.160419464111328 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.808914661407471 pbc="T T T" -Au 2.41894889 4.20229673 0.00000000 0.00143468 -0.19333775 0.00704364 -Au 2.41894889 1.34492958 0.00000000 -0.00570685 0.21087730 0.00418210 -He -0.00000068 2.77361321 0.00000000 0.00427216 -0.01753956 -0.01122571 -3 -Lattice="-2.244002342224121 -0.0 -2.244002342224121 2.244002342224121 -2.244002342224121 0.0 -3.3191261291503906 -3.3191261291503906 3.3191261291503906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.471412658691406 pbc="T T T" -Si -1.46474898 -3.70875072 1.46474922 0.00424554 -0.00096065 -0.00420526 -Au -1.94434679 -1.94434619 -0.29965532 0.21801248 0.22067425 -0.21325418 -Au -3.22915339 -3.22915292 3.22915387 -0.22225799 -0.21971364 0.21745934 -2 -Lattice="2.393453598022461 -9.999999717180685e-10 2.393453598022461 2.393453598022461 -2.393453598022461 9.999999717180685e-10 5.400846004486084 3.007392406463623 -3.007392406463623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3933002948760986 pbc="T T T" -Au 5.09387541 0.30696943 -0.30696943 -0.00250836 -0.00327055 0.00345390 -Xe -0.00000133 0.00000002 -0.00000002 0.00250840 0.00327069 -0.00345388 -3 -Lattice="2.628481388092041 -0.0 2.628481388092041 2.628481388092041 0.0 -2.628481388092041 -2.628481388092041 4.596843719482422 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.89337158203125 pbc="T T T" -Pr 0.00000000 3.06456184 0.00000000 0.00621877 0.00093713 0.00265173 -Au 2.62848139 4.62040710 0.00000000 -0.00519653 -0.01971684 0.00117635 -Au 2.62848139 1.50871634 0.00000000 -0.00102223 0.01877970 -0.00382808 -3 -Lattice="2.4093339443206787 0.0 2.4093339443206787 2.4093339443206787 -0.0 -2.4093339443206787 -2.4093339443206787 6.51939582824707 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.77718734741211 pbc="T T T" -Pb 2.40933323 6.21939325 0.00000000 0.00254776 -0.05568674 0.00209639 -Pb 2.40933323 2.47313380 0.00000000 -0.00001016 0.05671068 0.00141506 -Au -0.00000068 4.34626389 0.00000000 -0.00253760 -0.00102394 -0.00351145 -3 -Lattice="2.6673574447631836 0.0 2.6673574447631836 2.6673574447631836 0.0 -2.6673574447631836 -2.6673574447631836 5.932740688323975 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.031966209411621 pbc="T T T" -Rb 0.00000000 3.95516038 0.00000000 0.00037230 -0.00594661 -0.00265260 -Au 0.00000000 0.80799103 0.00000000 0.00186996 -0.24255857 0.00185692 -Au 2.66735744 1.16958892 0.00000000 -0.00224227 0.24850519 0.00079567 -3 -Lattice="-1.9481195211410522 -0.0 -1.9481195211410522 1.9481195211410522 -1.9481195211410522 -0.0 -4.174371242523193 -4.174371242523193 4.174371242523193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.953693389892578 pbc="T T T" -Mo -4.17054272 -4.17054272 4.17054272 0.40455073 0.41537464 -0.41040400 -Mo -2.13736963 -4.08548927 2.13736963 -0.40036863 -0.41009375 0.40144631 -Au -2.04083037 -2.04083037 0.09271074 -0.00418204 -0.00528082 0.00895771 -3 -Lattice="-2.6022701263427734 -0.0 -2.6022701263427734 -0.0 -3.6801657676696777 -0.0 -1.8533046245574951 1.8400828838348389 4.4555745124816895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.258522987365723 pbc="T T T" -Y -2.10295939 0.00000000 2.10295939 0.00079468 0.00306470 -0.00402734 -Au -2.35464382 -1.84008288 -0.24762625 0.01553467 -0.00109838 -0.01387027 -Au -4.45354509 -1.84008288 1.85127497 -0.01632940 -0.00196631 0.01789761 -3 -Lattice="-3.2559874057769775 0.0 -3.2559874057769775 3.2559874057769775 -3.2559874057769775 0.0 -1.7493137121200562 -1.7493137121200562 1.7493137121200562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.019048690795898 pbc="T T T" -In -0.08087976 -3.33686566 0.08087976 0.00768403 -0.00389937 -0.00033040 -Au -1.68075788 -1.68075645 -1.57522953 0.05205877 0.05763463 -0.05167083 -Au 0.01232466 0.01232605 -0.01232466 -0.05974279 -0.05373526 0.05200123 -3 -Lattice="2.172762632369995 0.0 2.172762632369995 2.172762632369995 0.0 -2.172762632369995 -2.172762632369995 5.750576496124268 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.12248420715332 pbc="T T T" -Au 0.00000000 0.06553729 0.00000000 -0.00026608 0.09535709 -0.00765734 -Au 2.17276263 1.85132360 0.00000000 -0.00287865 -0.09603292 0.00460592 -Cl 0.00000000 3.83371878 0.00000000 0.00314474 0.00067580 0.00305140 -3 -Lattice="2.5045993328094482 0.0 2.5045993328094482 2.5045993328094482 0.0 -2.5045993328094482 -2.5045993328094482 4.998898029327393 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.512038230895996 pbc="T T T" -Pr 2.50459862 1.86724055 0.00000000 0.00140286 -0.65907443 0.00415500 -Pr -0.00000071 3.13165450 0.00000000 -0.00821572 0.66387802 0.00349142 -Au -2.50460005 4.99889660 0.00000000 0.00681286 -0.00480360 -0.00764641 -3 -Lattice="2.595857620239258 -0.0 2.595857620239258 2.595857620239258 -0.0 -2.595857620239258 -2.595857620239258 4.524715900421143 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.766743659973145 pbc="T T T" -Dy 0.00000000 3.01647687 0.00000000 0.00022531 0.01466555 -0.00089638 -Au 2.59585762 4.53826284 0.00000000 -0.00237328 -0.02759217 0.00548565 -Au 2.59585762 1.49469078 0.00000000 0.00214796 0.01292663 -0.00458928 -2 -Lattice="2.7423946857452393 -0.0 2.7423946857452393 2.7423946857452393 -0.0 -2.7423946857452393 0.0 3.901195526123047 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.4745055437088013 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00188900 -0.01628181 0.00551288 -Xe 2.74239469 1.95059776 0.00000000 -0.00188897 0.01628182 -0.00551284 -3 -Lattice="-2.6166179180145264 -0.0 -2.6166179180145264 0.0 -3.7002978324890137 -0.0 -1.936332106590271 1.8501489162445068 4.552949905395508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.393755912780762 pbc="T T T" -Nd -2.16309428 0.00000000 2.16309428 -0.00779357 -0.00114198 0.00424511 -Au -2.37257981 -1.85014892 -0.24403808 0.09036887 0.00020389 -0.08772901 -Au -4.57022667 -1.85014892 1.95360899 -0.08257526 0.00093808 0.08348392 -3 -Lattice="-2.5283541679382324 -0.0 -2.5283541679382324 -0.0 -3.5749316215515137 0.0 -2.7993428707122803 1.7874658107757568 5.327696800231934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.701700210571289 pbc="T T T" -Sm -0.08535763 0.00000000 0.08535763 -0.00968371 0.00305977 0.00957010 -Sm -2.62365484 0.00000000 2.62365484 0.00603815 -0.00114969 -0.01080853 -Au -2.61868334 -1.78746581 0.09032920 0.00364556 -0.00191008 0.00123841 -3 -Lattice="-3.317523241043091 -0.0 -3.317523241043091 3.317523241043091 -3.317523241043091 -0.0 -4.8147873878479 -4.8147873878479 4.8147873878479" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.165235996246338 pbc="T T T" -K -0.59251922 -0.59251922 0.59251922 -0.10341902 -0.09888635 0.10086913 -K -1.51149940 -4.82902241 1.51149940 0.09068061 0.08293317 -0.08902960 -Au -2.71077085 -2.71077085 -0.60675228 0.01273839 0.01595316 -0.01183952 -2 -Lattice="1.9749835729599 0.0 1.9749835729599 1.9749835729599 -0.0 -1.9749835729599 0.0 3.6325504779815674 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.443851470947266 pbc="T T T" -Cu 1.97498298 1.81627584 0.00000000 0.00206034 0.00052977 -0.00066390 -Au 1.97498298 0.00000060 1.97498357 -0.00206032 -0.00052977 0.00066391 -2 -Lattice="2.530862808227539 0.0 2.530862808227539 2.530862808227539 -0.0 -2.530862808227539 0.0 3.5791821479797363 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.766717433929443 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00366423 -0.00088789 0.00632277 -Au 2.53086281 1.78959107 0.00000000 -0.00366424 0.00088789 -0.00632277 -3 -Lattice="1.938874363899231 -0.0 1.938874363899231 1.938874363899231 -0.0 -1.938874363899231 -1.938874363899231 5.008918762207031 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.834996223449707 pbc="T T T" -Ni 1.93887389 1.80807567 0.00000000 -0.00138846 -0.11641286 -0.00044002 -Ni -0.00000055 3.20084333 0.00000000 0.00229204 0.11021370 -0.00049829 -Au -0.00000055 0.00000000 0.00000000 -0.00090361 0.00619920 0.00093831 -2 -Lattice="1.9807499647140503 0.0 1.9807499647140503 1.9807499647140503 0.0 -1.9807499647140503 -0.0 3.9913341999053955 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.49913215637207 pbc="T T T" -Pd 1.98074937 1.99566770 0.00000000 -0.00048913 -0.00439797 -0.00076558 -Au 3.96149945 3.99133492 0.00000000 0.00048915 0.00439797 0.00076558 -3 -Lattice="-2.4605464935302734 0.0 -2.4605464935302734 0.0 -3.479728937149048 -0.0 -2.2382538318634033 1.739864468574524 4.698800086975098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.437230110168457 pbc="T T T" -Gd 0.11715075 0.00000000 -0.11715075 -0.13179320 0.00587403 0.12628844 -Gd -2.42950201 0.00000000 2.42950201 0.14851758 -0.00130141 -0.15670455 -Au -2.38644886 -1.73986447 -0.07409754 -0.01672439 -0.00457262 0.03041609 -3 -Lattice="-2.652510643005371 0.0 -2.652510643005371 0.0 -3.7512171268463135 -0.0 -2.7020838260650635 1.8756085634231567 5.3545942306518555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.15101432800293 pbc="T T T" -K -2.68555880 0.00000000 2.68555880 0.00026281 -0.00283223 -0.00464565 -Au -2.14013839 -1.87560856 -0.51237208 -0.18151891 -0.00034514 0.18357094 -Au -0.52889520 0.00000000 0.52889520 0.18125615 0.00317738 -0.17892526 -3 -Lattice="-2.014716863632202 0.0 -2.014716863632202 -0.0 -2.8492400646209717 0.0 -2.56101393699646 1.4246200323104858 4.575730800628662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.659645080566406 pbc="T T T" -B -2.37891459 0.00000000 2.37891459 0.00205496 -0.00157663 -0.00574526 -Au -2.39707136 -1.42462003 0.38235447 0.03028107 0.00449798 -0.02439624 -Au -4.37547493 -1.42462003 2.36075783 -0.03233588 -0.00292130 0.03014159 -2 -Lattice="1.995524525642395 -0.0 1.995524525642395 1.995524525642395 0.0 -1.995524525642395 0.0 3.6441140174865723 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.871801853179932 pbc="T T T" -Li 1.99552405 1.82205665 0.00000000 0.00119969 0.00684499 0.00109852 -Au 1.99552405 -0.00000033 1.99552453 -0.00119969 -0.00684500 -0.00109851 -3 -Lattice="-2.2831552028656006 3.000000026176508e-09 -2.2831552028656006 -1.899999979571021e-08 -3.384873151779175 2.3000000126671694e-08 -1.7587292194366455 1.6924365758895874 4.041884422302246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.723520278930664 pbc="T T T" -Zn -4.02950001 -1.69243431 1.74634552 -0.00917693 0.00359976 0.01606266 -Zn -1.94592237 0.00000238 1.94592309 0.01911828 0.00354158 -0.01449682 -Au -2.10834670 -1.69243431 -0.17480803 -0.00994134 -0.00714135 -0.00156585 -3 -Lattice="-1.8965507745742798 0.0 -1.8965507745742798 0.0 -3.6307661533355713 -0.0 -1.1498682498931885 1.8153830766677856 3.0464189052581787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.413707733154297 pbc="T T T" -H -2.83066416 -1.81538308 0.93411392 0.14062193 0.00911415 -0.14280933 -H -1.61451697 0.00000000 1.61451745 -0.14011762 0.00338040 0.14086241 -Au -1.64765644 -1.81538308 -0.24889381 -0.00050431 -0.01249456 0.00194683 -3 -Lattice="2.584144115447998 -0.0 2.584144115447998 2.584144115447998 -0.0 -2.584144115447998 -2.584144115447998 6.143977165222168 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.131502151489258 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00030810 -0.00377497 -0.00791709 -I 2.58414412 1.76034284 0.00000000 -0.00349883 0.01080421 0.00352959 -I 0.00000000 4.38363409 0.00000000 0.00319077 -0.00702924 0.00438748 -3 -Lattice="2.5858912467956543 -0.0 2.5858912467956543 2.5858912467956543 -0.0 -2.5858912467956543 -2.5858912467956543 4.5124831199646 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.368711471557617 pbc="T T T" -Er 0.00000000 3.00832152 0.00000000 -0.00267982 -0.01030170 0.01038098 -Au 2.58589125 4.52287531 0.00000000 0.00427513 0.12878402 -0.00667770 -Au 2.58589125 1.49376798 0.00000000 -0.00159531 -0.11848232 -0.00370329 -3 -Lattice="-2.1156184673309326 0.0 -2.1156184673309326 2.1156184673309326 -2.1156184673309326 0.0 -3.8579061031341553 -3.8579061031341553 3.8579061031341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.451629638671875 pbc="T T T" -Mg -1.86673045 -3.98234844 1.86673045 -0.00359831 -0.00515757 0.00280459 -Au -2.03412318 -2.03412247 -0.08149536 -0.02136249 -0.01878702 0.02087002 -Au -3.81495619 -3.81495571 3.81495619 0.02496079 0.02394465 -0.02367461 -3 -Lattice="2.005255937576294 -0.0 2.005255937576294 2.005255937576294 -0.0 -2.005255937576294 -2.005255937576294 6.536711692810059 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.400476455688477 pbc="T T T" -As 0.00000000 4.35780859 0.00000000 0.00433813 0.00214883 0.00117278 -Au 0.00000000 0.01180867 0.00000000 -0.00024474 -0.09868530 0.00071160 -Au 2.00525594 2.16709661 0.00000000 -0.00409338 0.09653646 -0.00188437 -3 -Lattice="2.073629140853882 -0.0 2.073629140853882 2.073629140853882 -0.0 -2.073629140853882 -2.073629140853882 4.523104190826416 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.78384780883789 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.01695748 -0.01402791 0.01061244 -F 2.07362914 1.23869348 0.00000000 0.00421765 0.28141156 -0.00127540 -F 0.00000000 3.28441072 0.00000000 0.01273984 -0.26738352 -0.00933704 -3 -Lattice="2.3058152198791504 0.0 2.3058152198791504 2.3058152198791504 -0.0 -2.3058152198791504 -2.3058152198791504 6.440980434417725 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.32218074798584 pbc="T T T" -Sn 2.30581450 1.88414645 0.00000000 0.00000856 0.00929185 0.00079766 -Sn -0.00000065 4.55683422 0.00000000 -0.00255950 -0.01404794 0.00178081 -Au -0.00000065 0.00000000 0.00000000 0.00255094 0.00475607 -0.00257847 -2 -Lattice="2.4930007457733154 -0.0 2.4930007457733154 2.4930007457733154 0.0 -2.4930007457733154 -0.0 3.5255725383758545 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.08228588104248 pbc="T T T" -Ho 2.49300003 1.76278627 0.00000000 -0.01036765 0.00504114 0.00024771 -Au -0.00000071 0.00000000 0.00000000 0.01036761 -0.00504114 -0.00024770 -3 -Lattice="-2.4428632259368896 0.0 -2.4428632259368896 0.0 -3.4547340869903564 -0.0 -3.1264796257019043 1.7273670434951782 5.569342613220215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.89552116394043 pbc="T T T" -Tl -2.83590579 -1.72736704 0.39304328 -0.04199976 -0.00131728 0.04407451 -Tl -5.40417004 -1.72736704 2.96130729 0.04637169 0.00199422 -0.04839662 -Au -2.89860630 0.00000000 2.89860702 -0.00437194 -0.00067694 0.00432212 -3 -Lattice="-2.294262647628784 -0.0 -2.294262647628784 2.294262647628784 -2.294262647628784 -0.0 -2.6540377140045166 -2.6540377140045166 2.6540377140045166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.765371322631836 pbc="T T T" -Au -1.75766242 -1.75766242 -0.53659964 0.22221962 0.23888279 -0.21758875 -Au -2.54581046 -2.54581046 2.54581118 -0.24146469 -0.23927037 0.24158707 -N -1.00460505 -3.29886770 1.00460577 0.01924511 0.00038755 -0.02399828 -3 -Lattice="-1.9936085939407349 0.0 -1.9936085939407349 1.9936085939407349 -1.9936085939407349 -0.0 -3.94667387008667 -3.94667387008667 3.94667387008667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.666646957397461 pbc="T T T" -Li -1.96657979 -3.96018791 1.96657979 -0.00096057 0.00037190 0.00071281 -Au -2.06435013 -2.06434941 0.07074138 0.01885138 0.01969363 -0.01852518 -Au -3.86241817 -3.86241770 3.86241817 -0.01789082 -0.02006554 0.01781237 -2 -Lattice="1.9093161821365356 -0.0 1.9093161821365356 1.9093161821365356 -1.9093161821365356 0.0 5.571769714355469 3.6624536514282227 -3.6624536514282227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.418534755706787 pbc="T T T" -Au 4.69520044 0.87656933 -0.87656933 0.01155073 0.00738403 -0.01015768 -Ne -0.00000049 0.00000059 -0.00000059 -0.01155073 -0.00738403 0.01015768 -3 -Lattice="2.591641902923584 0.0 2.591641902923584 2.591641902923584 0.0 -2.591641902923584 -2.591641902923584 4.778741836547852 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.424905776977539 pbc="T T T" -Au 0.00000000 0.41843489 0.00000000 0.00195804 -0.27044377 -0.00024940 -Au 2.59164190 1.17447972 0.00000000 -0.00412438 0.26268849 0.00140825 -Br 0.00000000 3.18582821 0.00000000 0.00216633 0.00775527 -0.00115885 -3 -Lattice="-2.5607340335845947 0.0 -2.5607340335845947 0.0 -3.621424674987793 -0.0 -1.7346488237380981 1.8107123374938965 4.295382976531982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.170463562011719 pbc="T T T" -In -2.01001143 0.00000000 2.01001143 0.00957970 -0.00110319 0.00136228 -Au -2.28349781 -1.81071234 -0.27723622 -0.00988254 0.00346802 0.00318095 -Au -0.00187650 0.00000000 0.00187650 0.00030284 -0.00236482 -0.00454323 -3 -Lattice="-1.985884666442871 -0.0 -1.985884666442871 1.985884666442871 -1.985884666442871 0.0 -3.9872519969940186 -3.9872519969940186 3.9872519969940186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.836820602416992 pbc="T T T" -Au -1.99104512 -1.99104512 0.00516095 0.00080819 0.00205037 0.00089394 -O -3.43908215 -3.43908215 3.43908262 0.40887612 0.41865790 -0.40041751 -O -2.54437542 -4.53026009 2.54437590 -0.40968427 -0.42070818 0.39952362 -3 -Lattice="-2.406141519546509 -0.0 -2.406141519546509 -0.0 -3.4027493000030518 0.0 -2.4009037017822266 1.7013746500015259 4.8070454597473145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.586416244506836 pbc="T T T" -Nd 0.19912528 0.00000000 -0.19912528 -0.74059433 0.00775648 0.76975751 -Nd -2.60177588 0.00000000 2.60177588 0.73492807 -0.00952649 -0.77249962 -Au -2.40439606 -1.70137465 -0.00174544 0.00566640 0.00177002 0.00274210 -3 -Lattice="2.682386636734009 -2.854000058505335e-06 2.682387590408325 2.682386636734009 -2.854000058505335e-06 -2.682387590408325 -2.6823832988739014 4.798438549041748 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.015710353851318 pbc="T T T" -Na 2.68238664 1.46553409 0.00000000 -0.00065566 -0.01291786 0.00201103 -Na 0.00000145 3.33290124 0.00000000 0.00289622 0.01585268 0.00076241 -Au 2.68238902 4.79843426 0.00000000 -0.00224056 -0.00293481 -0.00277344 -3 -Lattice="2.7466530799865723 -0.0 2.7466530799865723 2.7466530799865723 0.0 -2.7466530799865723 -2.7466530799865723 4.428336143493652 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.453144073486328 pbc="T T T" -Tb 2.74665236 1.28121054 0.00000000 -0.00549605 -0.03020351 0.00016271 -Tb -0.00000078 3.14712572 0.00000000 -0.00253788 0.02635242 -0.00183541 -Au -0.00000078 0.00000000 0.00000000 0.00803395 0.00385110 0.00167270 -3 -Lattice="2.599689245223999 -0.0 2.599689245223999 2.599689245223999 -0.0 -2.599689245223999 -2.599689245223999 4.531321048736572 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.787689208984375 pbc="T T T" -Tb 0.00000000 3.02088189 0.00000000 -0.00761288 0.01554660 0.01429922 -Au 2.59968925 4.54360437 0.00000000 0.00282162 0.04168878 -0.00620821 -Au 2.59968925 1.49815965 0.00000000 0.00479127 -0.05723533 -0.00809100 -3 -Lattice="-2.1373140811920166 -0.0 -2.1373140811920166 0.0 -3.99231219291687 -0.0 -3.222073793411255 1.996156096458435 5.3593878746032715" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.02719497680664 pbc="T T T" -Te -0.15934214 -0.00000006 0.15934226 -0.02933651 0.00255766 0.01976866 -Te -2.70114493 -0.00000006 2.70114517 0.01824913 0.00459713 -0.02807795 -Au -2.49890065 -1.99615610 0.36158663 0.01108724 -0.00715480 0.00830932 -3 -Lattice="-2.942390203475952 -0.0 -2.942390203475952 2.942390203475952 -2.942390203475952 0.0 -2.9322898387908936 -2.9322898387908936 2.9322898387908936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.972756385803223 pbc="T T T" -Te -0.12759317 -0.12759317 0.12759317 0.02053923 0.02928638 -0.01655867 -Te -0.84646934 -3.78885961 0.84646934 -0.02197432 -0.02099016 0.01949804 -Au -1.95822644 -1.95822644 -0.98416388 0.00143510 -0.00829622 -0.00293935 -3 -Lattice="-2.7744226455688477 0.0 -2.7744226455688477 2.7744226455688477 -2.7744226455688477 -0.0 -3.0072882175445557 -3.0072882175445557 3.0072882175445557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.629230499267578 pbc="T T T" -Au -1.85851419 -1.85851419 -0.91590720 0.20349722 0.19883637 -0.20377123 -Au -2.84314346 -0.06872085 -2.70570064 -0.20852418 -0.19816822 0.19803101 -I -1.08005035 -3.85447288 1.08005154 0.00502699 -0.00066817 0.00574021 -3 -Lattice="-2.024902582168579 0.0 -2.024902582168579 2.024902582168579 -2.024902582168579 0.0 -4.250955104827881 -4.250955104827881 4.250955104827881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.226131439208984 pbc="T T T" -Ta -0.03008109 -0.03008109 0.03008109 0.15812749 0.16101494 -0.16525848 -Ta -2.12892127 -4.15382385 2.12892127 -0.14872235 -0.14963317 0.14669177 -Au -2.09195232 -2.09195232 0.06704988 -0.00940514 -0.01138178 0.01856672 -3 -Lattice="2.2710392475128174 0.0 2.2710392475128174 2.2710392475128174 -0.0 -2.2710392475128174 -2.2710392475128174 5.769856929779053 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.635963439941406 pbc="T T T" -Hf 2.27103853 1.86804545 0.00000000 0.00886317 0.01001452 -0.00687171 -Hf -0.00000064 3.90181136 0.00000000 -0.00998633 -0.00383562 0.00311779 -Au -0.00000064 0.00000000 0.00000000 0.00112316 -0.00617890 0.00375391 -3 -Lattice="-2.3017899990081787 0.0 -2.3017899990081787 2.3017899990081787 -2.3017899990081787 -0.0 -3.961815595626831 -3.961815595626831 3.961815595626831" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.954402923583984 pbc="T T T" -Zr -2.33325958 -0.03147023 -2.27031898 0.02201604 0.02061778 -0.02305423 -Zr -1.84247541 -4.14426613 1.84247673 -0.02179466 -0.01022724 0.01508821 -Au -2.08786750 -2.08786821 -0.21392117 -0.00022136 -0.01039053 0.00796601 -3 -Lattice="2.2891595363616943 -0.0 2.2891595363616943 2.2891595363616943 0.0 -2.2891595363616943 -2.2891595363616943 4.279506683349609 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.93925666809082 pbc="T T T" -Li 2.28915882 1.34136248 0.00000000 -0.00025973 0.06538729 0.00056982 -Li -0.00000065 2.93814683 0.00000000 -0.00229871 -0.06887737 0.00106464 -Au -0.00000065 4.27950811 2.28915954 0.00255845 0.00349009 -0.00163446 -3 -Lattice="2.0116827487945557 0.0 2.0116827487945557 2.0116827487945557 0.0 -2.0116827487945557 -2.0116827487945557 6.178964614868164 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.503353118896484 pbc="T T T" -Ag 2.01168203 2.06646442 0.00000000 0.00008731 0.11887616 0.00073197 -Ag -0.00000057 4.11250019 0.00000000 -0.00057805 -0.12345269 0.00022655 -Au -0.00000057 0.00000000 0.00000000 0.00049074 0.00457655 -0.00095851 -2 -Lattice="2.0050289630889893 0.0 2.0050289630889893 2.0050289630889893 -2.0050289630889893 -0.0 3.5199804306030273 1.5149513483047485 -1.5149513483047485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9125189781188965 pbc="T T T" -Be 0.00000000 0.00000000 0.00000000 -0.00357411 -0.00641067 -0.00225441 -Au 3.76501918 -0.24503879 0.24503879 0.00357410 0.00641066 0.00225441 -3 -Lattice="-2.25699520111084 -0.0 -2.25699520111084 2.25699520111084 -2.25699520111084 0.0 -3.968517780303955 -3.968517780303955 3.968517780303955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.9459075927734375 pbc="T T T" -Hg -2.11228514 -2.11228514 -0.14470957 -0.00522375 -0.00040795 0.00373587 -Hg -3.93140435 -3.93140435 3.93140507 0.00910085 0.00726330 -0.00624540 -Au -1.89334714 -4.15034246 1.89334774 -0.00387710 -0.00685537 0.00250953 -3 -Lattice="-2.3493921756744385 -0.0 -2.3493921756744385 -0.0 -3.322777032852173 0.0 -0.9603971242904663 1.6613885164260864 3.3097894191741943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.812346458435059 pbc="T T T" -Au -1.88639379 -1.66138911 -0.46299747 -0.00339864 -0.00572962 0.00863281 -O -3.24263859 -1.66138911 0.89324737 -1.14162278 -0.00914219 1.13088357 -O -1.49054599 -0.00000052 1.49054706 1.14502144 0.01487182 -1.13951635 -3 -Lattice="-2.1404623985290527 -0.0 -2.1404623985290527 2.1404623985290527 -2.1404623985290527 -0.0 -3.6659231185913086 -3.6659231185913086 3.6659231185913086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.488550186157227 pbc="T T T" -Ga -1.73046148 -3.87092328 1.73046148 0.00456217 0.00180789 -0.00268355 -Au -1.98921812 -1.98921752 -0.15124436 -0.04083334 -0.03768124 0.03898855 -Au -3.61216736 -3.61216664 3.61216736 0.03627115 0.03587334 -0.03630499 -3 -Lattice="2.0522379875183105 -0.0 2.0522379875183105 2.0522379875183105 -0.0 -2.0522379875183105 -2.0522379875183105 6.038397312164307 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.080549240112305 pbc="T T T" -Ta 0.00000000 4.02559900 0.00000000 0.01074867 -0.01504852 0.00164435 -Au 2.05223799 5.98303747 0.00000000 -0.00432126 0.42822605 -0.00064365 -Au 2.05223799 2.06815982 0.00000000 -0.00642742 -0.41317749 -0.00100069 -3 -Lattice="2.4059646129608154 -0.0 2.4059646129608154 2.4059646129608154 -0.0 -2.4059646129608154 -2.4059646129608154 5.095867156982422 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.579484939575195 pbc="T T T" -Nd 2.40596414 1.97975910 0.00000000 0.00600278 -1.04930401 -0.00789145 -Nd -0.00000068 3.11610818 0.00000000 -0.01418056 1.04903734 0.00454681 -Au -0.00000068 0.00000000 0.00000000 0.00817777 0.00026672 0.00334467 -2 -Lattice="2.3713886737823486 0.0 2.3713886737823486 2.3713886737823486 0.0 -2.3713886737823486 -0.0 3.353651285171509 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.361120223999023 pbc="T T T" -Sc 2.37138796 1.67682564 0.00000000 0.00032023 0.00461690 -0.00357223 -Au -0.00000067 0.00000000 0.00000000 -0.00032023 -0.00461689 0.00357222 -3 -Lattice="1.9718506336212158 -0.0 1.9718506336212158 1.9718506336212158 0.0 -1.9718506336212158 -1.9718506336212158 4.377096652984619 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.688596725463867 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00678586 0.00265314 0.01149910 -O 1.97185063 1.18426073 0.00000000 0.01146146 0.44627035 -0.00043133 -O 0.00000000 3.19283605 0.00000000 -0.00467570 -0.44892347 -0.01106781 -3 -Lattice="-1.8700802326202393 9.999999717180685e-10 -1.8700799942016602 -3.000000026176508e-09 -4.251168251037598 9.999999717180685e-10 -2.077577590942383 2.125584125518799 3.947657585144043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.765077590942383 pbc="T T T" -W -3.93727422 -2.12558413 2.06719685 0.02111597 -0.01429280 -0.01919085 -W -2.01879191 -0.00000001 2.01879525 -0.02340226 -0.00169308 0.01347534 -Au -1.93924439 -2.12558413 0.06916735 0.00228623 0.01598588 0.00571543 -3 -Lattice="-2.2961390018463135 0.0 -2.2961390018463135 2.2961390018463135 -2.2961390018463135 -0.0 -2.683826208114624 -2.683826208114624 2.683826208114624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.064678192138672 pbc="T T T" -B -1.02383900 -3.31997752 1.02383900 0.00557667 -0.02154330 0.00510340 -Au -1.82264876 -1.82264805 -0.47349033 -0.20635524 -0.19598396 0.20660250 -Au -4.81730747 -2.52116776 0.22502930 0.20077860 0.21752715 -0.21170591 -3 -Lattice="-1.9807329177856445 0.0 -1.9807329177856445 0.0 -2.7996184825897217 -0.0 -3.920069456100464 1.3998092412948608 5.9008026123046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.887057304382324 pbc="T T T" -Au -2.57241416 -1.39980924 0.59168208 -0.21207877 -0.00357678 0.20771560 -Au -0.05476433 0.00000000 0.05476517 0.20592959 -0.00075810 -0.20346820 -Se -3.27362394 0.00000000 3.27362490 0.00614918 0.00433488 -0.00424738 -3 -Lattice="2.308364152908325 -0.0 2.308364152908325 2.308364152908325 0.0 -2.308364152908325 -2.308364152908325 5.76323127746582 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.45699119567871 pbc="T T T" -Zr 2.30836344 1.84107625 0.00000000 0.00542431 0.22516379 -0.00322589 -Zr -0.00000065 3.92215514 0.00000000 -0.00392125 -0.21780384 -0.00421903 -Au -0.00000065 0.00000000 0.00000000 -0.00150304 -0.00735993 0.00744491 -2 -Lattice="2.825709581375122 -8.879999882083212e-07 2.8257100582122803 2.8257100582122803 -2.825709581375122 -8.879999882083212e-07 3.767613649368286 0.9419044852256775 -0.9419031739234924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.306800842285156 pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 -0.00347901 0.00841309 0.00198124 -Au 4.70951653 -0.94190300 0.94190300 0.00347901 -0.00841308 -0.00198125 -3 -Lattice="2.565068483352661 -0.0 2.565068483352661 2.565068483352661 0.0 -2.565068483352661 -2.565068483352661 10.506144523620605 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.9841532707214355 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00410181 -0.01414504 0.00497550 -Xe 2.56506848 2.97306752 0.00000000 -0.00298136 -0.06568477 -0.00197382 -Xe 0.00000000 7.53307724 0.00000000 -0.00112039 0.07982978 -0.00300170 -3 -Lattice="-1.9604958295822144 0.0 -1.9604958295822144 0.0 -3.738452911376953 -0.0 -1.9860676527023315 1.8692264556884766 3.946563482284546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.887643814086914 pbc="T T T" -Ru -3.86997008 -1.86922801 1.90947497 -0.08014271 0.00277348 0.07609792 -Ru -2.05413699 -0.00000163 2.05413795 0.08201537 -0.00421380 -0.07583737 -Au -1.96901977 -1.86922801 0.00852470 -0.00187272 0.00144029 -0.00026058 -3 -Lattice="1.991564154624939 0.0 1.991564154624939 1.991564154624939 0.0 -1.991564154624939 -1.991564154624939 6.809742450714111 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.550248146057129 pbc="T T T" -Na 0.00000000 4.53982830 0.00000000 -0.00059121 -0.00195709 0.00007920 -Au 0.00000000 0.03776946 0.00000000 0.00059110 -0.09132899 0.00158297 -Au 1.99156415 2.23214436 0.00000000 0.00000007 0.09328607 -0.00166216 -2 -Lattice="2.287139415740967 -7.190000133050489e-07 2.287139892578125 2.287139892578125 -2.287139415740967 -7.190000133050489e-07 3.0495195388793945 0.7623804211616516 -0.7623793482780457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.259206771850586 pbc="T T T" -Au 3.81189871 -0.76237923 0.76237923 -0.00646371 -0.00994333 0.00203883 -N -0.00000065 0.00000065 -0.00000065 0.00646374 0.00994333 -0.00203879 -3 -Lattice="-2.587711811065674 -0.0 -2.587711811065674 2.587711811065674 -2.587711811065674 -0.0 -5.982369422912598 -5.982369422912598 5.982369422912598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0283503532409668 pbc="T T T" -Au -2.85669398 -2.85669398 0.26898313 -0.00449348 -0.00463236 0.00547076 -Xe -0.12609522 -0.12609522 0.12609632 -0.09731632 -0.09708230 0.09627444 -Xe -2.99958062 -5.58729267 2.99958181 0.10180977 0.10171472 -0.10174513 -3 -Lattice="2.446040153503418 0.0 2.446040153503418 2.446040153503418 0.0 -2.446040153503418 -2.446040153503418 6.145007133483887 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.893238067626953 pbc="T T T" -Tl 2.44603944 5.90625286 0.00000000 -0.00091261 -0.03919160 0.00071628 -Tl 2.44603944 2.28708792 0.00000000 -0.00076168 0.03810573 0.00203896 -Au -0.00000069 4.09667063 0.00000000 0.00167430 0.00108588 -0.00275525 -3 -Lattice="-1.9180675745010376 -0.0 -1.9180675745010376 -0.0 -3.7768261432647705 0.0 -3.11311674118042 1.8884130716323853 5.031184196472168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.433050155639648 pbc="T T T" -Au -2.31641698 -1.88841379 0.39834979 0.00274246 -0.00194854 0.00624985 -Se -0.11695202 -0.00000070 0.11695257 -0.12948348 0.00453984 0.12709159 -Se -2.59781408 -0.00000070 2.59781456 0.12674101 -0.00259132 -0.13334143 -2 -Lattice="1.9573537111282349 -0.0 1.9573537111282349 1.9573537111282349 -1.9573537111282349 0.0 4.000154495239258 2.0428006649017334 -2.0428006649017334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.36009407043457 pbc="T T T" -Re 0.00000000 0.00000000 0.00000000 -0.00011735 0.00138816 -0.01249622 -Au 3.95743108 0.04272353 -0.04272353 0.00011739 -0.00138816 0.01249623 -3 -Lattice="-2.538473606109619 0.0 -2.538473606109619 2.538473606109619 -2.538473606109619 0.0 -3.212207078933716 -3.212207078933716 3.212207078933716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.31875991821289 pbc="T T T" -Zr -1.29531467 -3.83378744 1.29531467 0.00282057 0.01539170 -0.00249072 -Au -1.94594169 -1.94594097 -0.59253192 0.11155588 0.10789865 -0.11409462 -Au -3.18316126 -3.18316054 3.18316126 -0.11437647 -0.12329035 0.11658534 -3 -Lattice="-2.1590514183044434 -0.0 -2.1590514183044434 2.1590514183044434 -2.1590514183044434 -0.0 -3.5630648136138916 -3.5630648136138916 3.5630648136138916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.489541053771973 pbc="T T T" -Al -0.03061452 -2.18966532 -2.12843633 0.07751036 0.07799669 -0.07727246 -Al -1.62507796 -3.78412890 1.62507856 -0.07333577 -0.07860263 0.07483101 -Au -1.90737200 -1.90737140 -0.25167885 -0.00417461 0.00060593 0.00244140 -2 -Lattice="2.110365867614746 -0.0 2.110365867614746 2.110365867614746 0.0 -2.110365867614746 0.0 2.9845080375671387 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.191661834716797 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00732540 -0.00493747 -0.00397468 -F 2.11036587 1.49225402 0.00000000 -0.00732533 0.00493747 0.00397466 -3 -Lattice="2.560640335083008 -0.0 2.560640335083008 2.560640335083008 -0.0 -2.560640335083008 -2.560640335083008 4.264303207397461 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.170248985290527 pbc="T T T" -In 0.00000000 2.84286904 0.00000000 0.00888484 -0.00355391 0.00152546 -Au 0.00000000 0.00316290 0.00000000 -0.00297602 -0.00252130 0.00118861 -Au 2.56064034 1.41827190 0.00000000 -0.00590882 0.00607523 -0.00271407 -2 -Lattice="3.4317023754119873 -1.0779999684018549e-06 3.4317028522491455 3.4317028522491455 -3.4317023754119873 -1.0779999684018549e-06 4.575603485107422 1.1439017057418823 -1.1439000368118286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.983089447021484 pbc="T T T" -Rb 0.00000000 0.00000000 0.00000000 -0.00077514 0.00257631 -0.00345489 -Au 5.71950436 -1.14390087 1.14390087 0.00077514 -0.00257631 0.00345489 -3 -Lattice="2.5035324096679688 0.0 2.5035324096679688 2.5035324096679688 0.0 -2.5035324096679688 -2.5035324096679688 4.358071327209473 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.400543212890625 pbc="T T T" -Zr 0.00000000 2.90538073 0.00000000 -0.00230629 0.00876729 0.00069642 -Au 0.00000000 0.01440457 0.00000000 0.00318373 -0.01786843 -0.00055009 -Au 2.50353241 1.43828583 0.00000000 -0.00087744 0.00910117 -0.00014633 -3 -Lattice="-2.011655807495117 0.0 -2.011655807495117 -0.0 -4.084496021270752 0.0 -2.0383200645446777 2.042248010635376 4.049975872039795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.497422218322754 pbc="T T T" -Ag -4.04888010 -2.04224801 2.03722477 0.00611991 -0.00243130 -0.00567439 -Ag -2.03052688 0.00000000 2.03052735 -0.00846112 -0.00282795 0.00850369 -Au -2.02054334 -2.04224801 0.00888809 0.00234121 0.00525925 -0.00282930 -3 -Lattice="-3.0515034198760986 0.0 -3.0515034198760986 3.0515034198760986 -3.0515034198760986 0.0 -2.093191146850586 -2.093191146850586 2.093191146850586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.405915260314941 pbc="T T T" -Gd 0.39189544 0.39189544 -0.39189544 0.25531259 0.23413190 -0.22690007 -Gd -0.77018887 -3.82169247 0.77018887 -0.23298386 -0.23426202 0.21870819 -Au -1.71489847 -1.71489847 -1.33660507 -0.02232874 0.00013009 0.00819187 -3 -Lattice="-2.7360610961914062 0.0 -2.7360610961914062 2.7360610961914062 -2.7360610961914062 0.0 -2.6914138793945312 -2.6914138793945312 2.6914138793945312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.47360610961914 pbc="T T T" -Au -1.80915797 -1.80915797 -0.92690235 0.00165283 -0.00483998 0.00416431 -Se -0.10088265 -0.10088265 0.10088342 -0.06139508 -0.06104775 0.05391100 -Se -0.78137219 -3.51743317 0.78137290 0.05974218 0.06588770 -0.05807531 -3 -Lattice="-2.5217580795288086 0.0 -2.5217580795288086 2.5217580795288086 -2.5217580795288086 -0.0 -3.315711498260498 -3.315711498260498 3.315711498260498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.54746150970459 pbc="T T T" -Pm -2.35186291 0.16989413 -2.69165158 -1.25554538 -1.23998082 1.24677992 -Pm -1.53978121 -4.06154013 1.53978288 1.26913679 1.25903285 -1.24957180 -Au -1.94582200 -1.94582307 -0.57593429 -0.01359153 -0.01905209 0.00279191 -3 -Lattice="-2.2380146980285645 -0.0 -2.2380146980285645 0.0 -3.84340763092041 -0.0 -2.9246060848236084 1.921703815460205 5.162621021270752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.41679859161377 pbc="T T T" -Sb -0.15532047 0.00000000 0.15532047 -0.03545204 0.00597118 0.03589806 -Sb -2.54042101 0.00000000 2.54042101 0.03080601 0.00448989 -0.03255452 -Au -2.46687818 -1.92170382 0.22886339 0.00464601 -0.01046107 -0.00334357 -3 -Lattice="-1.9318126440048218 0.0 -1.9318126440048218 1.9318126440048218 -1.9318126440048218 0.0 -3.6356258392333984 -3.6356258392333984 3.6356258392333984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.659629821777344 pbc="T T T" -Cu -3.57964206 -3.57964206 3.57964206 0.05947674 0.05620944 -0.06001597 -Cu -1.83579624 -3.76760888 1.83579624 -0.04772466 -0.04734635 0.04761649 -Au -1.85581255 -1.85581255 -0.07600019 -0.01175207 -0.00886306 0.01239941 -3 -Lattice="2.477236032485962 -0.0 2.477236032485962 2.477236032485962 -0.0 -2.477236032485962 -2.477236032485962 5.118849277496338 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.574995994567871 pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 0.00407188 0.00288035 0.00442754 -Au 2.47723603 1.88506162 0.00000000 -0.00015163 0.01093437 -0.00074526 -Au 0.00000000 3.23378754 0.00000000 -0.00392027 -0.01381475 -0.00368229 -3 -Lattice="2.4167640209198 0.0 2.4167640209198 2.4167640209198 0.0 -2.4167640209198 -2.4167640209198 4.407780647277832 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.025961875915527 pbc="T T T" -Mg 0.00000000 2.93852115 0.00000000 -0.00044860 -0.00079020 -0.00235556 -Au 2.41676402 4.36292076 0.00000000 0.00085350 0.04648323 0.00212586 -Au 2.41676402 1.51412165 0.00000000 -0.00040489 -0.04569304 0.00022970 -2 -Lattice="3.129842758178711 -9.840000529948156e-07 3.129843235015869 3.129843235015869 -3.129842758178711 -9.840000529948156e-07 4.173123836517334 1.0432815551757812 -1.043280005455017" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.980014324188232 pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 0.00192362 0.00133102 0.00541757 -Au 5.21640491 -1.04328108 1.04328108 -0.00192361 -0.00133103 -0.00541757 -3 -Lattice="-2.832333564758301 -0.0 -2.832333564758301 2.832333564758301 -2.832333564758301 0.0 -2.6689300537109375 -2.6689300537109375 2.6689300537109375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.1861572265625 pbc="T T T" -Sb -0.83517438 -3.66750717 0.83517438 0.00136519 -0.00191821 0.00238907 -Au -1.81667221 -1.81667149 -1.01566124 0.01973285 0.02578822 -0.02025846 -Au -0.01708010 -0.01707930 0.01708010 -0.02109803 -0.02387000 0.01786939 -3 -Lattice="-1.961747646331787 0.0 -1.961747646331787 -0.0 -4.125499725341797 0.0 -2.012857437133789 2.0627498626708984 3.974605083465576" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5401611328125 pbc="T T T" -Mo -1.99582016 0.00000000 1.99582052 -0.00158883 -0.00253569 -0.00373774 -Au -1.99931872 -2.06274986 0.03757129 0.13710263 0.00155524 -0.13354328 -Au -3.95406938 -2.06274986 1.99232197 -0.13551384 0.00098044 0.13728103 -3 -Lattice="-2.404191255569458 0.0 -2.404191255569458 0.0 -3.4001433849334717 -0.0 -2.334920883178711 1.7000716924667358 4.73911190032959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.524486541748047 pbc="T T T" -Eu 0.17410503 0.00000000 -0.17410503 0.47622934 -0.01095162 -0.47841939 -Eu -2.53211594 0.00000000 2.53211594 -0.49056691 0.00240177 0.49501097 -Au -2.38110113 -1.70007169 -0.02309016 0.01433756 0.00854984 -0.01659163 -3 -Lattice="-3.3312532901763916 -0.0 -3.3312532901763916 3.3312532901763916 -3.3312532901763916 -0.0 -1.9459491968154907 -1.9459491968154907 1.9459491968154907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.548995971679688 pbc="T T T" -Pb -1.75906765 -1.75906765 -1.57218468 0.00441250 0.00439358 0.00756408 -Au -1.62162459 -1.62162459 1.62162554 -0.00501454 -0.00450086 -0.00134983 -Au -0.51120663 -3.84245992 0.51120758 0.00060203 0.00010729 -0.00621425 -3 -Lattice="2.131951332092285 -0.0 2.131951332092285 2.131951332092285 -0.0 -2.131951332092285 -2.131951332092285 5.9551262855529785 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.169093132019043 pbc="T T T" -Ge 2.13195086 1.85975158 0.00000000 -0.00044004 -0.00677067 0.00114091 -Ge -0.00000060 4.09537458 0.00000000 0.00106729 0.01536402 0.00205877 -Au 2.13195086 0.00000000 -2.13195133 -0.00062724 -0.00859333 -0.00319969 -3 -Lattice="-2.078022003173828 -0.0 -2.078022003173828 0.0 -3.421454429626465 0.0 -2.2949600219726562 1.7107272148132324 4.372982025146484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.971646308898926 pbc="T T T" -Zn -2.22264791 0.00000000 2.22264791 0.00289711 0.00508541 -0.00091588 -Au -2.22446799 -1.71072721 0.14644587 0.01618175 -0.00257636 -0.01654100 -Au -4.29885006 -1.71072721 2.22082782 -0.01907887 -0.00250905 0.01745684 -3 -Lattice="2.61649227142334 0.0 2.61649227142334 2.61649227142334 0.0 -2.61649227142334 -2.61649227142334 4.58851432800293 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.396330833435059 pbc="T T T" -Nd 0.00000000 3.05901051 0.00000000 -0.00493991 -0.00016057 0.00325346 -Au 0.00000000 0.02424565 0.00000000 0.00197428 0.13318111 -0.00015931 -Au 2.61649227 1.50526106 0.00000000 0.00296562 -0.13302052 -0.00309415 -2 -Lattice="2.5114669799804688 0.0 2.5114669799804688 2.5114669799804688 0.0 -2.5114669799804688 0.0 3.551771402359009 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.964113235473633 pbc="T T T" -Eu 2.51146650 1.77588570 0.00000000 -0.00134799 0.00528839 0.00108386 -Au -0.00000071 0.00000000 0.00000000 0.00134799 -0.00528840 -0.00108386 -3 -Lattice="-1.9808756113052368 -0.0 -1.9808756113052368 1.9808756113052368 -1.9808756113052368 -0.0 -3.9957492351531982 -3.9957492351531982 3.9957492351531982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.40152359008789 pbc="T T T" -Ru -2.00354218 -3.98441720 2.00354218 0.00578770 0.00000192 -0.01286787 -Au -2.02546906 -2.02546835 0.04459340 0.06471231 0.06836578 -0.05954540 -Au -3.96249080 -5.94336605 1.98161519 -0.07050002 -0.06836774 0.07241327 -3 -Lattice="-2.566331624984741 -0.0 -2.566331624984741 -0.0 -3.629340410232544 0.0 -5.75502872467041 1.814670205116272 8.32136058807373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.985048770904541 pbc="T T T" -Au -3.62923002 -1.81467021 1.06290030 0.00476204 -0.00754697 0.00232639 -Xe -0.23774973 0.00000000 0.23775165 -0.04959328 0.00292715 0.04669982 -Xe -4.45437860 0.00000000 4.45438051 0.04483117 0.00461987 -0.04902621 -3 -Lattice="2.2509493827819824 0.0 2.2509493827819824 2.2509493827819824 -0.0 -2.2509493827819824 -2.2509493827819824 5.63466739654541 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.796690940856934 pbc="T T T" -Cd 2.25094891 1.79395747 0.00000000 0.00175016 -0.11797059 -0.00078912 -Cd -0.00000064 3.84071016 0.00000000 0.00208410 0.11148240 0.00088733 -Au 2.25094891 0.00000000 -2.25094938 -0.00383426 0.00648818 -0.00009821 -3 -Lattice="-2.5028798580169678 -0.0 -2.5028798580169678 2.5028798580169678 -2.5028798580169678 -0.0 -2.8347768783569336 -2.8347768783569336 2.8347768783569336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.52299690246582 pbc="T T T" -Au -1.81530070 -1.81530070 -0.68757838 0.18400660 0.18542695 -0.17350516 -Au -2.79869556 -2.79869556 2.79869628 -0.18824776 -0.17778444 0.18781957 -S -1.05555820 -3.55843806 1.05555892 0.00424113 -0.00764249 -0.01431442 -3 -Lattice="-1.922652244567871 0.0 -1.922652244567871 0.0 -4.079683303833008 -0.0 -2.0674514770507812 2.039841651916504 3.9901037216186523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.60098648071289 pbc="T T T" -Tc -2.01918459 0.00000000 2.01918459 -0.00021624 -0.01105151 -0.00713602 -Au -1.99242711 -2.03984165 0.06977494 0.10036264 0.00428362 -0.09553975 -Au -3.96859431 -2.03984165 2.04594207 -0.10014632 0.00676788 0.10267578 -3 -Lattice="-2.7512495517730713 0.0 -2.7512495517730713 2.7512495517730713 -2.7512495517730713 0.0 -2.9005680084228516 -2.9005680084228516 2.9005680084228516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.905730724334717 pbc="T T T" -Au -1.88393915 -1.88393915 -0.86730951 0.00523432 0.00411198 0.01566567 -Cl -0.22724445 -0.22724445 0.22724523 0.10030538 0.10922725 -0.11710498 -Cl -0.78938442 -3.54063392 0.78938526 -0.10553969 -0.11333926 0.10143933 -3 -Lattice="2.05564022064209 0.0 2.05564022064209 2.05564022064209 0.0 -2.05564022064209 -2.05564022064209 5.797544479370117 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.541282653808594 pbc="T T T" -Al 2.05563951 1.87785482 0.00000000 0.00304983 0.11311752 -0.00248244 -Al -0.00000058 3.91968966 0.00000000 0.00347816 -0.12366399 0.00006602 -Au -0.00000058 0.00000000 0.00000000 -0.00652796 0.01054651 0.00241643 -3 -Lattice="-1.9544137716293335 0.0 -1.9544137716293335 0.0 -3.998823404312134 -0.0 -2.04856276512146 1.999411702156067 4.002976417541504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.887182235717773 pbc="T T T" -Li -2.01718020 0.00000000 2.01718020 -0.00103126 0.00387645 0.00081178 -Au -2.01418686 -1.99941170 0.05977311 0.00432543 -0.00125574 -0.00564840 -Au -3.97458744 -1.99941170 2.02017355 -0.00329417 -0.00262071 0.00483660 -3 -Lattice="-2.0428647994995117 0.0 -2.0428647994995117 2.0428647994995117 -2.0428647994995117 0.0 -3.4634604454040527 -3.4634604454040527 3.4634604454040527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.084867477416992 pbc="T T T" -Be -1.62801886 -3.67088270 1.62801886 0.00314569 -0.00437579 -0.00008007 -Au -1.97940671 -1.97940588 -0.06345798 0.05867776 0.06288532 -0.05757585 -Au -3.31949568 -3.31949472 3.31949568 -0.06182342 -0.05850953 0.05765599 -2 -Lattice="2.481257200241089 -0.0 2.481257200241089 2.481257200241089 -0.0 -2.481257200241089 -0.0 3.508988857269287 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.225949764251709 pbc="T T T" -Yb 2.48125648 1.75449443 0.00000000 -0.01132845 0.00509188 -0.00982790 -Au -0.00000070 0.00000000 0.00000000 0.01132844 -0.00509187 0.00982791 -2 -Lattice="3.5428121089935303 -1.1130000530101825e-06 3.5428125858306885 3.5428125858306885 -3.5428121089935303 -1.1130000530101825e-06 4.723748683929443 1.1809371709823608 -1.1809355020523071" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.074233531951904 pbc="T T T" -Cs 0.00000000 0.00000000 0.00000000 0.00296733 -0.00046003 -0.00191508 -Au 5.90468693 -1.18093801 1.18093801 -0.00296733 0.00046003 0.00191508 -2 -Lattice="2.820561170578003 -8.860000093591225e-07 2.820561647415161 2.820561647415161 -2.820561170578003 -8.860000093591225e-07 3.760749101638794 0.9401882290840149 -0.9401868581771851" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.2312650680542 pbc="T T T" -Sn 0.00000000 0.00000000 0.00000000 -0.00062265 -0.00192443 -0.00017086 -Au 4.70093584 -0.94018698 0.94018698 0.00062264 0.00192443 0.00017086 -3 -Lattice="-2.0424387454986572 -0.0 -2.0424387454986572 -0.0 -4.130427837371826 0.0 -1.966357707977295 2.065213918685913 4.008796215057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.711647033691406 pbc="T T T" -Nb -1.99171746 0.00000000 1.99171746 0.00388891 0.00519533 -0.00309917 -Au -2.02672005 -2.06521392 -0.01571878 0.02970399 -0.00068837 -0.02879751 -Au -3.99915361 -2.06521392 1.95671499 -0.03359287 -0.00450695 0.03189668 -3 -Lattice="2.4219863414764404 0.0 2.4219863414764404 2.4219863414764404 -0.0 -2.4219863414764404 -2.4219863414764404 4.254348278045654 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.977715492248535 pbc="T T T" -Au 2.42198586 4.24333477 0.00000000 -0.00415391 0.05587873 0.00069575 -Au 2.42198586 1.42912948 0.00000000 -0.00679529 -0.04657543 0.00269519 -S -0.00000069 2.83623195 0.00000000 0.01094918 -0.00930333 -0.00339094 -3 -Lattice="2.555213689804077 0.0 2.555213689804077 2.555213689804077 -0.0 -2.555213689804077 -2.555213689804077 4.418499946594238 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.007963180541992 pbc="T T T" -Lu 0.00000000 2.94566751 0.00000000 0.00253409 0.01497889 -0.00348035 -Au 2.55521369 4.40685797 0.00000000 -0.00124709 0.08169967 0.00411914 -Au 2.55521369 1.48447716 0.00000000 -0.00128700 -0.09667861 -0.00063878 -3 -Lattice="1.9591625928878784 -0.0 1.9591625928878784 1.9591625928878784 -0.0 -1.9591625928878784 -1.9591625928878784 6.322855472564697 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.687244415283203 pbc="T T T" -Mo 0.00000000 4.21523666 0.00000000 0.00035491 -0.00583308 0.00190610 -Au 1.95916259 6.25232267 0.00000000 0.00080690 0.19267549 -0.00086548 -Au 1.95916259 2.17815065 0.00000000 -0.00116177 -0.18684238 -0.00104062 -3 -Lattice="2.114292860031128 0.0 2.114292860031128 2.114292860031128 0.0 -2.114292860031128 -2.114292860031128 9.162341117858887 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.553468704223633 pbc="T T T" -Au 0.00000000 0.60388404 0.00000000 -0.00074990 -0.04550347 0.00156170 -Au 2.11429286 2.45022869 0.00000000 0.00363776 0.05234760 -0.00173711 -Kr 0.00000000 6.10822678 0.00000000 -0.00288790 -0.00684408 0.00017545 -3 -Lattice="-2.346834659576416 0.0 -2.346834659576416 0.0 -3.318964958190918 -0.0 -3.5054171085357666 1.659482479095459 5.852252006530762" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.295237064361572 pbc="T T T" -Au -2.73302889 -1.65948248 0.38619488 -0.01246300 -0.01265403 0.00701583 -Br -0.33238462 0.00000000 0.33238527 -0.06964201 0.00366494 0.06993294 -Br -2.78683829 0.00000000 2.78683901 0.08210492 0.00898910 -0.07694882 -3 -Lattice="2.4036872386932373 -0.0 2.4036872386932373 2.4036872386932373 0.0 -2.4036872386932373 -2.4036872386932373 5.002103805541992 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.52783203125 pbc="T T T" -Eu 2.40368652 1.91461372 0.00000000 0.00718246 0.69293863 0.00774190 -Eu -0.00000068 3.08749008 0.00000000 -0.00485657 -0.66030192 -0.01042967 -Au -0.00000068 0.00000000 0.00000000 -0.00232586 -0.03263681 0.00268778 -2 -Lattice="2.167046308517456 -0.0 2.167046308517456 2.167046308517456 -0.0 -2.167046308517456 0.0 3.0646743774414062 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.374643325805664 pbc="T T T" -Cr 2.16704583 1.53233719 0.00000000 0.01219730 0.00395407 0.00002155 -Au -0.00000061 0.00000000 0.00000000 -0.01219729 -0.00395411 -0.00002152 -3 -Lattice="-2.349900484085083 -0.0 -2.349900484085083 -0.0 -3.3232603073120117 0.0 -1.9164196252822876 1.6616301536560059 4.26632022857666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.883626937866211 pbc="T T T" -Al -2.06091380 0.00000000 2.06091380 0.00429100 -0.00590965 0.00048280 -Au -2.26684070 -1.66163015 -0.08305980 -0.00090300 0.00316964 -0.00245013 -Au -4.20488739 -1.66163015 1.85498691 -0.00338802 0.00274000 0.00196740 -3 -Lattice="-3.5442957878112793 0.0 -3.5442957878112793 3.5442957878112793 -3.5442957878112793 0.0 -1.6737093925476074 -1.6737093925476074 1.6737093925476074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.941133499145508 pbc="T T T" -Na -1.63357162 -1.63357162 1.63357162 0.00623913 0.00700038 -0.00756558 -Na 0.02548792 -3.51880789 -0.02548792 -0.00599626 -0.00638992 0.00808586 -Au -1.73933506 -1.73933506 -1.80496085 -0.00024289 -0.00061046 -0.00052024 -3 -Lattice="1.9607270956039429 0.0 1.9607270956039429 1.9607270956039429 -0.0 -1.9607270956039429 -1.9607270956039429 6.210046768188477 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.66097068786621 pbc="T T T" -Ir 0.00000000 4.14003038 0.00000000 -0.00586927 -0.01617567 -0.00220200 -Au 1.96072710 6.16226339 0.00000000 0.00453545 0.18317479 -0.00025536 -Au 1.96072710 2.11779737 0.00000000 0.00133374 -0.16699913 0.00245735 -3 -Lattice="1.9049168825149536 0.0 1.9049168825149536 1.9049168825149536 -0.0 -1.9049168825149536 -1.9049168825149536 6.605679035186768 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.80278205871582 pbc="T T T" -W 1.90491641 2.18906331 0.00000000 -0.00174800 1.19690394 -0.00261802 -W -0.00000054 4.41661596 0.00000000 0.00526022 -1.21601343 0.00182830 -Au -0.00000054 0.00000000 0.00000000 -0.00351220 0.01910920 0.00078967 -3 -Lattice="2.3368077278137207 0.0 2.3368077278137207 2.3368077278137207 0.0 -2.3368077278137207 -2.3368077278137207 4.169013977050781 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.27434539794922 pbc="T T T" -Cr 0.00000000 2.77934361 0.00000000 0.00406765 0.01011454 -0.00124637 -Au 2.33680773 4.13310909 0.00000000 -0.00144242 -0.00988919 0.00491838 -Au 2.33680773 1.42557776 0.00000000 -0.00262527 -0.00022542 -0.00367200 -3 -Lattice="-2.440335273742676 -0.0 -2.440335273742676 0.0 -3.4511566162109375 -0.0 -3.0185165405273438 1.7255783081054688 5.4588518142700195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.151734352111816 pbc="T T T" -Lu -0.18955345 0.00000000 0.18955345 0.12414477 0.00086090 -0.13689846 -Lu -2.63623691 0.00000000 2.63623691 -0.12084088 0.00014267 0.10461900 -Au -2.63306284 -1.72557831 0.19272749 -0.00330386 -0.00100357 0.03227946 -2 -Lattice="1.9759260416030884 -0.0 1.9759260416030884 1.9759260416030884 -1.9759260416030884 0.0 3.9370839595794678 1.9611577987670898 -1.9611577987670898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.99845027923584 pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 -0.00692290 -0.01453609 -0.00041057 -Au 3.94446802 -0.00738411 0.00738411 0.00692290 0.01453602 0.00041056 -3 -Lattice="-2.174346923828125 0.0 -2.174346923828125 0.0 -2.962695598602295 -0.0 -3.114321231842041 1.4813477993011475 5.288668155670166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.165565490722656 pbc="T T T" -Ge -0.08730863 0.00000000 0.08730863 -0.00529149 -0.00004270 0.01027578 -Ge -2.71368718 0.00000000 2.71368718 0.01320947 0.00153380 -0.01328266 -Au -2.48767138 -1.48134780 0.31332451 -0.00791798 -0.00149110 0.00300690 -3 -Lattice="2.6825904846191406 0.0 2.6825904846191406 2.6825904846191406 0.0 -2.6825904846191406 -2.6825904846191406 5.294864654541016 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.447880744934082 pbc="T T T" -Ba 0.00000000 3.52990961 0.00000000 -0.00196689 -0.00533704 -0.00144835 -Au 0.00000000 0.29145622 0.00000000 0.00439117 -0.15057933 0.00265652 -Au 2.68259048 1.47349858 0.00000000 -0.00242422 0.15591636 -0.00120816 -3 -Lattice="2.7109427452087402 -0.0 2.7109427452087402 2.7109427452087402 -0.0 -2.7109427452087402 -2.7109427452087402 4.665210723876953 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.109777450561523 pbc="T T T" -La 0.00000000 3.11014152 0.00000000 -0.01447040 0.02491722 0.00846536 -Au 2.71094275 4.68827438 0.00000000 0.01059635 -0.00627011 -0.00301435 -Au 2.71094275 1.53200829 0.00000000 0.00387409 -0.01864709 -0.00545103 -3 -Lattice="-1.9467271566390991 -0.0 -1.9467271566390991 -0.0 -3.95499849319458 0.0 -1.9687680006027222 1.97749924659729 3.9154951572418213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.594636917114258 pbc="T T T" -Re -3.87519312 -1.97749758 1.92846656 0.14867076 -0.00722245 -0.15711264 -Re -2.00172281 0.00000163 2.00172329 -0.15878733 0.00290891 0.15341441 -Au -1.95407403 -1.97749758 0.00734734 0.01011643 0.00431355 0.00369823 -3 -Lattice="-3.3500499725341797 0.0 -3.3500499725341797 3.3500499725341797 -3.3500499725341797 -0.0 -1.86990487575531 -1.86990487575531 1.86990487575531" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.472143173217773 pbc="T T T" -Ce -0.12992029 -3.47996926 0.12992029 -0.01084356 0.00098471 0.00320431 -Au -1.42833459 -1.42833364 -1.92171538 0.00580335 -0.00413960 -0.00172509 -Au -0.31165102 -0.31165007 0.31165102 0.00504022 0.00315489 -0.00147924 -3 -Lattice="-2.67673921585083 0.0 -2.67673921585083 2.67673921585083 -2.67673921585083 -0.0 -3.926764965057373 -3.926764965057373 3.926764965057373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.835269927978516 pbc="T T T" -Y -0.20513700 -0.20513700 0.20513700 0.10346970 0.11009218 -0.10689376 -Y -1.52046120 -4.19720030 1.52046120 -0.10782441 -0.10419869 0.10580679 -Au -2.20116854 -2.20116854 -0.47557047 0.00435470 -0.00589347 0.00108697 -3 -Lattice="-2.6001460552215576 0.0 -2.6001460552215576 0.0 -3.677163600921631 -0.0 -1.9089899063110352 1.8385818004608154 4.509135723114014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.890148162841797 pbc="T T T" -Ca -2.13937449 0.00000000 2.13937449 -0.00395927 -0.00213512 -0.00084689 -Au -2.34483671 -1.83858180 -0.25530928 -0.03013537 0.00279108 0.03127718 -Au -0.02492241 0.00000000 0.02492241 0.03409461 -0.00065597 -0.03043028 -2 -Lattice="1.9145587682724 0.0 1.9145587682724 1.9145587682724 0.0 -1.9145587682724 0.0 4.316079139709473 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.824186325073242 pbc="T T T" -Mo 1.91455829 2.15803957 0.00000000 0.00530732 0.00394231 -0.00534699 -Au -0.00000054 0.00000000 0.00000000 -0.00530729 -0.00394231 0.00534703 -2 -Lattice="1.9221020936965942 -0.0 1.9221020936965942 1.9221020936965942 -0.0 -1.9221020936965942 -0.0 4.432460784912109 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.691140174865723 pbc="T T T" -P 1.92210162 2.21623015 0.00000000 0.00234263 -0.00023328 -0.00290750 -Au -0.00000054 -0.00000038 0.00000000 -0.00234266 0.00023328 0.00290748 -2 -Lattice="2.951650857925415 -9.280000199396454e-07 2.9516513347625732 2.9516513347625732 -2.951650857925415 -9.280000199396454e-07 3.9355993270874023 0.983948826789856 -0.9839473962783813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.638044357299805 pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 0.00021669 0.00686015 0.00541507 -Au 4.91945076 -0.98385155 0.98385155 -0.00021670 -0.00686016 -0.00541507 -2 -Lattice="2.5224449634552 -0.0 2.5224449634552 2.5224449634552 0.0 -2.5224449634552 -0.0 3.5672760009765625 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.489834308624268 pbc="T T T" -Ca 2.52244425 1.78363800 0.00000000 0.00093367 -0.00339168 0.00022801 -Au -0.00000071 0.00000000 0.00000000 -0.00093365 0.00339169 -0.00022801 -3 -Lattice="-2.5924556255340576 -0.0 -2.5924556255340576 -0.0 -3.6662895679473877 -0.0 -4.217368125915527 1.8331447839736938 6.809823989868164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.799358367919922 pbc="T T T" -Au -3.13409209 -1.83314478 0.54163837 -0.00410411 0.00232169 -0.00674107 -I -4.92229223 -1.83314478 2.32983851 -0.29473042 -0.00165750 0.30413279 -I -5.56326008 0.00000000 5.56326199 0.29883453 -0.00066419 -0.29739174 -3 -Lattice="2.257122039794922 0.0 2.257122039794922 2.257122039794922 0.0 -2.257122039794922 -2.257122039794922 6.3402628898620605 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.743995666503906 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.01029054 0.00548475 0.01051478 -Cl 2.25712204 1.61062229 0.00000000 0.00030737 0.07697874 -0.00610136 -Cl 0.00000000 4.72964048 0.00000000 0.00998315 -0.08246368 -0.00441341 -3 -Lattice="-1.9988194704055786 0.0 -1.9988194704055786 1.9988194704055786 -1.9988194704055786 0.0 -3.8325371742248535 -3.8325371742248535 3.8325371742248535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.31174373626709 pbc="T T T" -Cu -1.88875175 -3.88757062 1.88875175 0.00194205 -0.00278264 -0.00123337 -Au -2.01554155 -2.01554084 0.01672194 0.03271618 0.03703013 -0.03288877 -Au -3.76078153 -3.76078081 3.76078153 -0.03465822 -0.03424749 0.03412212 -3 -Lattice="1.9514209032058716 0.0 1.9514209032058716 1.9514209032058716 -0.0 -1.9514209032058716 -1.9514209032058716 5.930995941162109 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.767189025878906 pbc="T T T" -Ir 1.95142043 2.09319758 0.00000000 -0.01228581 -0.06389640 0.00413091 -Ir -0.00000055 3.83779836 0.00000000 0.00065757 0.04559669 -0.00605272 -Au -0.00000055 0.00000000 0.00000000 0.01162827 0.01829973 0.00192180 -3 -Lattice="2.6291658878326416 1.0499999802959792e-07 2.6291656494140625 2.6291658878326416 1.0499999802959792e-07 -2.6291656494140625 -2.6291658878326416 4.300477504730225 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.9772367477417 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00097904 0.00369408 -0.00047768 -Au 2.62916565 1.46444654 0.00000000 0.00003392 0.04440460 0.00130568 -Au -0.00000008 2.83603120 0.00000000 -0.00101296 -0.04809871 -0.00082801 -3 -Lattice="1.9380216598510742 -0.0 1.9380216598510742 1.9380216598510742 0.0 -1.9380216598510742 -1.9380216598510742 5.075904846191406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.90247631072998 pbc="T T T" -H 0.00000000 3.38393593 0.00000000 -0.00074417 -0.00041566 -0.00144756 -Au 1.93802166 4.77925920 0.00000000 0.00329901 -0.22514138 0.00022980 -Au 1.93802166 1.98861253 0.00000000 -0.00255483 0.22555700 0.00121776 -3 -Lattice="-1.974348783493042 -0.0 -1.974348783493042 1.974348783493042 -1.974348783493042 0.0 -3.8031842708587646 -3.8031842708587646 3.8031842708587646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.502591133117676 pbc="T T T" -Co -1.87734020 -3.85168839 1.87734044 0.00515444 -0.00221272 -0.00335517 -Au -1.99562967 -1.99562919 0.02128125 -0.07227324 -0.06889246 0.07479618 -Au -1.75905061 -5.70774746 3.73339963 0.06711879 0.07110515 -0.07144099 -3 -Lattice="-1.9807066917419434 -0.0 -1.9807066917419434 -0.0 -3.9419426918029785 0.0 -2.0342354774475098 1.9709713459014893 4.014942169189453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.533058166503906 pbc="T T T" -Rh -2.01639271 0.00000000 2.01639271 -0.00090872 -0.01086722 -0.00613382 -Au -2.01644874 -1.97097135 0.03574210 0.03142603 0.00326861 -0.02667815 -Au -3.99704313 -1.97097135 2.01633644 -0.03051728 0.00759863 0.03281200 -3 -Lattice="2.719073534011841 -0.0 2.719073534011841 2.719073534011841 -0.0 -2.719073534011841 -2.719073534011841 5.4796953201293945 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.314840316772461 pbc="T T T" -La 2.71907282 1.67732859 0.00000000 0.01072935 -0.64986277 0.01484264 -La -0.00000077 3.80236673 0.00000000 -0.00991718 0.65857702 -0.00739298 -Au -0.00000077 0.00000000 0.00000000 -0.00081218 -0.00871415 -0.00744966 -3 -Lattice="1.9719372987747192 0.0 1.9719372987747192 1.9719372987747192 0.0 -1.9719372987747192 -1.9719372987747192 6.019543170928955 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.554332733154297 pbc="T T T" -Pt 1.97193670 2.04661202 0.00000000 -0.00053980 0.13441326 -0.00086496 -Pt -0.00000056 3.97292757 0.00000000 -0.00200553 -0.14053063 -0.00069830 -Au -1.97193789 6.01954126 0.00000000 0.00254533 0.00611740 0.00156327 -3 -Lattice="-2.0061542987823486 0.0 -2.0061542987823486 -0.0 -2.8370914459228516 0.0 -2.8732821941375732 1.4185457229614258 4.879436492919922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.890297889709473 pbc="T T T" -Ni -2.58423901 0.00000000 2.58423901 0.00032618 -0.00468637 -0.00055270 -Au -2.39080596 -1.41854572 0.38465178 -0.02690590 0.00055871 0.02644920 -Au -4.78382635 -1.41854572 2.77767229 0.02657972 0.00412767 -0.02589650 -2 -Lattice="2.9482500553131104 -9.269999736716272e-07 2.9482505321502686 2.9482505321502686 -2.9482500553131104 -9.269999736716272e-07 3.9310476779937744 0.9827980995178223 -0.9827967286109924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.391765594482422 pbc="T T T" -Eu 0.00000000 0.00000000 0.00000000 0.01431824 0.00522512 0.00608700 -Au 4.91377449 -0.98272651 0.98272651 -0.01431823 -0.00522513 -0.00608700 -3 -Lattice="-2.1516780853271484 0.0 -2.1516780853271484 0.0 -4.061481952667236 -0.0 -2.4099929332733154 2.030740976333618 4.561671257019043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.521770477294922 pbc="T T T" -Te -2.32388878 0.00000102 2.32388878 -0.00990138 0.00709106 -0.00303819 -Au -2.11328888 -2.03074002 -0.03838923 -0.05927231 -0.00227939 0.06506988 -Au -0.12449582 0.00000102 0.12449582 0.06917368 -0.00481168 -0.06203165 -3 -Lattice="-2.6050050258636475 -0.0 -2.6050050258636475 -0.0 -3.6839375495910645 0.0 -1.923399806022644 1.8419687747955322 4.528404712677002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.558782577514648 pbc="T T T" -Eu -2.15060234 0.00000000 2.15060234 -0.00256338 0.01177268 0.00391220 -Au -2.35962415 -1.84196877 -0.24538083 -0.02063608 -0.00660967 0.01880588 -Au -0.01818080 0.00000000 0.01818080 0.02319951 -0.00516299 -0.02271808 -3 -Lattice="-2.011021375656128 0.0 -2.011021375656128 0.0 -2.8440167903900146 -0.0 -3.293452262878418 1.4220083951950073 5.304473400115967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.643316268920898 pbc="T T T" -P -2.86597562 0.00000000 2.86597562 0.00757045 0.00518631 -0.00434064 -Au -2.49063826 -1.42200840 0.47961694 -0.08288649 -0.00104993 0.08095138 -Au -5.25233412 -1.42200840 3.24131298 0.07531603 -0.00413637 -0.07661074 -2 -Lattice="2.011942148208618 0.0 2.011942148208618 2.011942148208618 -0.0 -2.011942148208618 -0.0 4.180611610412598 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.484724998474121 pbc="T T T" -Nb 2.01194167 2.09030581 0.00000000 0.00590742 0.00459377 0.00063688 -Au -0.00000057 0.00000000 0.00000000 -0.00590740 -0.00459377 -0.00063687 -3 -Lattice="-2.067462921142578 0.0 -2.067462921142578 2.067462921142578 -2.067462921142578 0.0 -3.9183168411254883 -3.9183168411254883 3.9183168411254883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.520549774169922 pbc="T T T" -Ti -1.92305720 -3.99051952 1.92305720 -0.00137015 0.00177558 0.00012862 -Au -2.03984070 -2.03983998 -0.02762229 0.06416736 0.06229366 -0.06203533 -Au -3.87373662 -3.87373614 3.87373662 -0.06279720 -0.06406923 0.06190670 -3 -Lattice="-1.8439089059829712 -0.0 -1.8439089059829712 -0.0 -4.252037048339844 0.0 -2.0858237743377686 2.126018524169922 3.92973256111145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.985103607177734 pbc="T T T" -Mo -3.92616439 -2.12601662 2.08225608 0.12117651 -0.00328078 -0.12388787 -Mo -2.00875354 0.00000181 2.00875449 -0.11897345 0.00039374 0.11083892 -Au -1.92454708 -2.12601662 0.08063902 -0.00220308 0.00288706 0.01304904 -3 -Lattice="-2.5404868125915527 0.0 -2.5404868125915527 0.0 -3.592780590057373 -0.0 -2.8953540325164795 1.7963902950286865 5.435840606689453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.245988845825195 pbc="T T T" -Bi -2.83137321 -1.79639030 0.29088846 -0.10158027 -0.00459030 0.10422883 -Bi -5.26324129 -1.79639030 2.72275662 0.10229686 -0.00019966 -0.10632311 -Au -2.77706385 0.00000000 2.77706599 -0.00071661 0.00478996 0.00209425 -3 -Lattice="-1.9984285831451416 -9.99999993922529e-09 -1.9984285831451416 -3.2999999177718564e-08 -3.2870633602142334 3.099999901223782e-08 -2.457371473312378 1.6435316801071167 4.4558000564575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.359211921691895 pbc="T T T" -Cu -2.30439115 -0.00000085 2.30439115 -0.00102976 -0.00063016 0.00075805 -Au -2.23935866 -1.64353251 0.24092998 0.09693193 0.00067386 -0.09663199 -Au -4.36785221 -1.64353251 2.36942363 -0.09590220 -0.00004370 0.09587392 -3 -Lattice="-2.0081377029418945 -0.0 -2.0081377029418945 2.0081377029418945 -2.0081377029418945 -0.0 -4.312906265258789 -4.312906265258789 4.312906265258789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.177913665771484 pbc="T T T" -Nb -0.03166345 -2.03980017 -1.97647357 0.32573524 0.33777413 -0.33440828 -Nb -2.17422748 -4.18236399 2.17422795 -0.31968608 -0.32612336 0.32254982 -Au -2.10701418 -2.10701346 0.09887717 -0.00604912 -0.01165082 0.01185845 -3 -Lattice="-2.904484272003174 -0.0 -2.904484272003174 2.904484272003174 -2.904484272003174 0.0 -2.871281623840332 -2.871281623840332 2.871281623840332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.859718322753906 pbc="T T T" -Sb -0.10224622 -3.00672960 -2.80223680 0.05187815 0.06153248 -0.05489218 -Sb -0.84377956 -3.74826312 0.84378082 -0.05397455 -0.05224933 0.05554137 -Au -1.92525506 -1.92525423 -0.97922802 0.00209636 -0.00928320 -0.00064922 -2 -Lattice="2.533254623413086 0.0 2.533254623413086 2.533254623413086 0.0 -2.533254623413086 0.0 3.5825724601745605 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.264245986938477 pbc="T T T" -Pr 2.53325391 1.79128623 0.00000000 0.00146688 -0.00005023 0.01054511 -Au -0.00000072 0.00000000 0.00000000 -0.00146691 0.00005023 -0.01054511 -3 -Lattice="-3.293501377105713 -0.0 -3.293501377105713 3.293501377105713 -3.293501377105713 -0.0 -1.9145549535751343 -1.9145549535751343 1.9145549535751343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.05331802368164 pbc="T T T" -Y -0.17853624 -3.47203660 0.17853624 -0.00481230 0.00649314 -0.00120920 -Au -1.41692638 -1.41692543 -1.87657499 -0.00036033 -0.00376200 0.00159897 -Au -0.31909239 -0.31909147 0.31909239 0.00517260 -0.00273108 -0.00038978 -3 -Lattice="2.001431703567505 -0.0 2.001431703567505 2.001431703567505 -0.0 -2.001431703567505 -2.001431703567505 5.508070945739746 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.890481948852539 pbc="T T T" -Ni 0.00000000 3.67204714 0.00000000 -0.00198066 -0.00812727 -0.00129974 -Au 2.00143170 5.37262154 0.00000000 0.00153841 -0.03770218 0.00155869 -Au 2.00143170 1.97147250 0.00000000 0.00044227 0.04582942 -0.00025895 -2 -Lattice="2.036036491394043 0.0 2.036036491394043 2.036036491394043 -0.0 -2.036036491394043 0.0 2.8793885707855225 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.75838041305542 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00055352 -0.00269234 -0.00451381 -O 2.03603649 1.43969429 0.00000000 -0.00055351 0.00269234 0.00451384 -3 -Lattice="1.8534711599349976 -0.0 1.8534711599349976 1.8534711599349976 -0.0 -1.8534711599349976 -1.8534711599349976 11.251261711120605 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.455840110778809 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00057609 -0.00732158 -0.00276773 -Se 1.85347116 3.12062430 0.00000000 -0.00074027 0.01000702 0.00158735 -Se 0.00000000 8.13063717 0.00000000 0.00016418 -0.00268544 0.00118037 -3 -Lattice="-2.4912798404693604 0.0 -2.4912798404693604 0.0 -3.5232017040252686 -0.0 -1.8162033557891846 1.7616008520126343 4.307483196258545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.363168716430664 pbc="T T T" -Hf -2.04122829 0.00000000 2.04122829 -0.00196814 -0.00089800 0.00299297 -Au -2.25969815 -1.76160085 -0.23158155 -0.00323001 -0.00014791 0.00264998 -Au -0.00655513 0.00000000 0.00655513 0.00519812 0.00104592 -0.00564294 -3 -Lattice="-1.9301508665084839 0.0 -1.9301508665084839 -0.0 -3.5598559379577637 0.0 -1.9339255094528198 1.7799279689788818 3.8640763759613037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.856063842773438 pbc="T T T" -Cu -3.81451011 -1.77992797 1.88435984 0.00169079 0.00107026 -0.00029070 -Cu -1.98223281 0.00000000 1.98223329 0.00242175 0.00172314 -0.00307188 -Au -1.93140876 -1.77992797 0.00125840 -0.00411253 -0.00279339 0.00336261 -2 -Lattice="1.9435784816741943 -0.0 1.9435784816741943 1.9435784816741943 0.0 -1.9435784816741943 0.0 2.7486350536346436 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.00555419921875 pbc="T T T" -H 1.94357789 1.37431753 0.00000000 -0.00333160 0.00474712 -0.00277846 -Au -0.00000055 0.00000000 0.00000000 0.00333160 -0.00474714 0.00277846 -3 -Lattice="1.997100830078125 0.0 1.997100830078125 1.997100830078125 -0.0 -1.997100830078125 -1.997100830078125 5.814229965209961 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.72186279296875 pbc="T T T" -Re 1.99710023 2.08521533 0.00000000 -0.00678228 -0.79101330 -0.00903456 -Re -0.00000056 3.72901440 0.00000000 0.00407117 0.77164888 -0.00167140 -Au -0.00000056 0.00000000 0.00000000 0.00271118 0.01936440 0.01070598 -3 -Lattice="-2.4216747283935547 -0.0 -2.4216747283935547 0.0 -3.4247756004333496 -0.0 -1.7977608442306519 1.7123878002166748 4.219435691833496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.978068351745605 pbc="T T T" -Au -2.22040248 -1.71238780 -0.20127144 0.01775691 0.00101302 -0.01743852 -Au -4.21273422 -1.71238780 1.79106033 -0.02973660 -0.00324314 0.02177931 -S -2.00573111 0.00000000 2.00573182 0.01197968 0.00223012 -0.00434080 -2 -Lattice="2.855337381362915 -8.970000067165529e-07 2.8553378582000732 2.8553378582000732 -2.855337381362915 -8.970000067165529e-07 3.807116746902466 0.9517799019813538 -0.9517785906791687" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.278257846832275 pbc="T T T" -Te 0.00000000 0.00000000 0.00000000 -0.00488221 0.01317218 0.00495261 -Au 4.75889587 -0.95177913 0.95177913 0.00488219 -0.01317218 -0.00495262 -3 -Lattice="-3.30602765083313 0.0 -3.30602765083313 3.30602765083313 -3.30602765083313 0.0 -1.8760024309158325 -1.8760024309158325 1.8760024309158325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.334010124206543 pbc="T T T" -Er -0.14865798 -3.45468473 0.14865798 -0.01404097 -0.00540184 -0.00315030 -Au -1.41467512 -1.41467416 -1.89135265 0.00783142 0.00163769 0.00589007 -Au -0.31266537 -0.31266445 0.31266537 0.00620954 0.00376416 -0.00273973 -3 -Lattice="1.9723572731018066 -0.0 1.9723572731018066 1.9723572731018066 0.0 -1.9723572731018066 -1.9723572731018066 5.646650314331055 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.714489936828613 pbc="T T T" -Co 0.00000000 3.76443338 0.00000000 0.00293385 -0.01045658 0.00343675 -Au 1.97235727 5.51138926 0.00000000 -0.00169440 -0.16239846 0.00022399 -Au 1.97235727 2.01747775 0.00000000 -0.00123948 0.17285517 -0.00366072 -3 -Lattice="1.9729989767074585 0.0 1.9729989767074585 1.9729989767074585 0.0 -1.9729989767074585 -1.9729989767074585 6.0700883865356445 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.565640449523926 pbc="T T T" -Rh 0.00000000 4.04672575 0.00000000 0.00034920 -0.01033918 -0.00525421 -Au 1.97299898 6.01535749 0.00000000 -0.00027088 -0.06719109 0.00495669 -Au 1.97299898 2.07809353 0.00000000 -0.00007834 0.07753021 0.00029751 -3 -Lattice="-2.0813326835632324 0.0 -2.0813326835632324 2.0813326835632324 -2.0813326835632324 0.0 -2.8526175022125244 -2.8526175022125244 2.8526175022125244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.36698055267334 pbc="T T T" -H -1.20796669 -3.28929877 1.20796669 -0.00128932 -0.00827450 -0.00127401 -Au -1.84547234 -1.84547186 -0.23586018 -0.13259532 -0.12834084 0.13289520 -Au -2.65179372 -2.65179300 2.65179372 0.13388462 0.13661537 -0.13162120 -3 -Lattice="-2.4121203422546387 6.550000080096652e-07 -2.4121196269989014 2.4121203422546387 -2.4121196269989014 6.550000080096652e-07 -2.826353073120117 -2.826353073120117 2.826353073120117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.832314491271973 pbc="T T T" -Si -2.79607272 -2.79607272 2.79607272 -0.09387511 -0.08669788 0.08486754 -Si -1.11047661 -3.52259612 1.11047721 0.08501932 0.08499700 -0.07898048 -Au -1.74615824 -1.74615765 -0.66596133 0.00885578 0.00170086 -0.00588707 -3 -Lattice="-3.3554959297180176 -0.0 -3.3554959297180176 3.3554959297180176 -3.3554959297180176 0.0 -1.7895258665084839 -1.7895258665084839 1.7895258665084839" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.208362579345703 pbc="T T T" -Pm -0.07450909 -3.43000412 0.07450909 -0.01177130 -0.00077437 0.00109050 -Au -1.41675997 -1.41675901 -1.93873608 0.00552457 -0.00098230 -0.00099820 -Au -0.29826108 -0.29826015 0.29826108 0.00624671 0.00175670 -0.00009228 -2 -Lattice="2.1014668941497803 -0.0 2.1014668941497803 2.1014668941497803 -0.0 -2.1014668941497803 0.0 6.784750938415527 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.7777824401855469 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00157218 0.00193532 -0.00026881 -Kr 2.10146689 3.39237547 0.00000000 -0.00157219 -0.00193532 0.00026882 -3 -Lattice="-1.8556421995162964 0.0 -1.8556421995162964 -0.0 -2.6242713928222656 0.0 -2.285759687423706 1.3121356964111328 4.141401767730713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.220502853393555 pbc="T T T" -Au -1.99901426 -1.31213570 0.14337254 -0.01630138 -0.00503162 0.00536479 -N -3.44468999 -1.31213570 1.58904839 -0.29800981 0.00029990 0.29099679 -N -2.83909798 0.00000000 2.83909845 0.31431124 0.00473155 -0.29636157 -3 -Lattice="-1.9377464056015015 0.0 -1.9377464056015015 -0.0 -2.740387201309204 0.0 -2.621161460876465 1.370193600654602 4.558907985687256" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.902626037597656 pbc="T T T" -H -2.39335608 0.00000000 2.39335608 -0.00197709 0.00202628 -0.00014834 -Au -2.37563848 -1.37019360 0.43789202 -0.15423521 0.00059022 0.15667005 -Au -4.34882021 -1.37019360 2.41107392 0.15621227 -0.00261651 -0.15652175 -3 -Lattice="-2.0359840393066406 0.0 -2.0359840393066406 2.0359840393066406 -2.0359840393066406 0.0 -3.5244498252868652 -3.5244498252868652 3.5244498252868652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.485361099243164 pbc="T T T" -Au -1.92304277 -1.92304277 -0.11294058 0.00708780 0.00479859 -0.00443333 -Au -5.49086857 -3.45488453 1.41890132 -0.00660113 -0.00160098 0.00438726 -F -1.67097175 -3.70695567 1.67097235 -0.00048668 -0.00319761 0.00004601 -3 -Lattice="-1.995790719985962 -0.0 -1.995790719985962 0.0 -4.09723424911499 -0.0 -1.9787006378173828 2.048617124557495 3.9744913578033447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.769107818603516 pbc="T T T" -W -1.98439693 -0.00000094 1.98439693 0.00589746 -0.00890248 -0.01034236 -Au -2.01017213 -2.04861808 0.01438136 0.13804081 0.00678563 -0.13602664 -Au -3.95441246 -2.04861808 1.95862186 -0.14393830 0.00211687 0.14636900 -2 -Lattice="2.9545586109161377 -9.290000093642448e-07 2.954559087753296 2.954559087753296 -2.9545586109161377 -9.290000093642448e-07 3.939513921737671 0.9849557280540466 -0.984954297542572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.097402572631836 pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 -0.01055426 -0.00427054 0.00525161 -Au 4.92431593 -0.98480195 0.98480195 0.01055427 0.00427054 -0.00525161 -3 -Lattice="-2.7194294929504395 0.0 -2.7194294929504395 0.0 -3.845724105834961 -0.0 -2.511223793029785 1.9228620529174805 5.230653285980225" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.315946578979492 pbc="T T T" -La -0.10554806 0.00000000 0.10554806 -0.47004190 0.00261819 0.46949410 -La -2.47507787 0.00000000 2.47507787 0.46316445 0.00006571 -0.46085709 -Au -2.65002775 -1.92286205 -0.06940173 0.00687741 -0.00268390 -0.00863702 -3 -Lattice="-3.3245928287506104 -0.0 -3.3245928287506104 3.3245928287506104 -3.3245928287506104 0.0 -1.8463236093521118 -1.8463236093521118 1.8463236093521118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.777929306030273 pbc="T T T" -Tb -0.12268609 -3.44727802 0.12268609 -0.00771084 0.01261360 0.00841194 -Au -1.41592062 -1.41591966 -1.90867221 0.00290737 -0.00871876 -0.00323438 -Au -0.30772084 -0.30771992 0.30772084 0.00480345 -0.00389486 -0.00517754 -3 -Lattice="-2.113450288772583 -0.0 -2.113450288772583 0.0 -2.988870143890381 -0.0 -5.393462181091309 1.4944350719451904 7.5069122314453125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.558706283569336 pbc="T T T" -Au -2.78462958 -1.49443507 0.67117995 -0.04242450 -0.00074556 0.03856020 -Au -0.42215544 0.00000000 0.42215604 0.03945416 0.00020318 -0.03549512 -Kr -4.30012369 0.00000000 4.30012417 0.00297034 0.00054252 -0.00306505 -3 -Lattice="-3.3513236045837402 0.0 -3.3513236045837402 3.3513236045837402 -3.3513236045837402 0.0 -1.8272110223770142 -1.8272110223770142 1.8272110223770142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.758625030517578 pbc="T T T" -Pr -0.10103433 -3.45235705 0.10103433 0.00281879 0.00190435 0.01219393 -Au -1.42164409 -1.42164314 -1.92967951 -0.00057711 -0.00892502 -0.00805110 -Au -0.30453691 -0.30453596 0.30453691 -0.00224169 0.00702062 -0.00414283 -2 -Lattice="2.038933038711548 0.0 2.038933038711548 2.038933038711548 -0.0 -2.038933038711548 0.0 2.883486270904541 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.660867691040039 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00818952 0.00826469 0.01842510 -C 2.03893304 1.44174314 0.00000000 -0.00818952 -0.00826470 -0.01842511 -2 -Lattice="2.5530173778533936 -0.0 2.5530173778533936 2.5530173778533936 0.0 -2.5530173778533936 0.0 3.6104700565338135 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.674665451049805 pbc="T T T" -Ce 2.55301666 1.80523503 0.00000000 -0.00734527 -0.00081155 -0.00143697 -Au -0.00000072 0.00000000 0.00000000 0.00734533 0.00081154 0.00143697 -3 -Lattice="-1.9039700031280518 0.0 -1.9039700031280518 1.9039700031280518 -1.9039700031280518 0.0 -6.646167755126953 -6.646167755126953 6.646167755126953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.477999687194824 pbc="T T T" -Au -2.85004592 -2.85004592 0.94607651 0.00455176 0.00369239 -0.00355752 -He -6.52785349 -6.52785349 6.52785397 0.00099677 0.00165856 -0.00179972 -He -3.91443610 -5.81840611 3.91443658 -0.00554853 -0.00535095 0.00535723 -2 -Lattice="2.5188148021698 -0.0 2.5188148021698 2.5188148021698 0.0 -2.5188148021698 -0.0 3.5621626377105713 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.487369537353516 pbc="T T T" -Pm 2.51881409 1.78108132 0.00000000 0.00101723 0.00016696 -0.00222250 -Au -0.00000071 0.00000000 0.00000000 -0.00101720 -0.00016696 0.00222249 -3 -Lattice="2.7390129566192627 0.0 2.7390129566192627 2.7390129566192627 -0.0 -2.7390129566192627 -2.7390129566192627 6.980403423309326 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.881752014160156 pbc="T T T" -Sr 2.73901224 1.76799774 0.00000000 0.00181302 -0.14743960 -0.00312833 -Sr -0.00000077 5.21240568 0.00000000 0.00294988 0.15113026 0.00459175 -Au -0.00000077 0.00000000 0.00000000 -0.00476291 -0.00369071 -0.00146342 -3 -Lattice="1.9473938941955566 -0.0 1.9473938941955566 1.9473938941955566 0.0 -1.9473938941955566 -1.9473938941955566 6.305739402770996 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74444007873535 pbc="T T T" -Re 0.00000000 4.20382595 0.00000000 -0.01145536 -0.00479888 0.00278012 -Au 1.94739389 6.22897959 0.00000000 0.00885746 0.16180488 0.00077073 -Au 1.94739389 2.17867208 0.00000000 0.00259790 -0.15700591 -0.00355084 -3 -Lattice="-2.0328402519226074 -0.0 -2.0328402519226074 2.0328402519226074 -2.0328402519226074 0.0 -3.5819661617279053 -3.5819661617279053 3.5819661617279053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.128070831298828 pbc="T T T" -V -5.51862478 -3.48578477 1.45294499 -0.18362324 -0.18299550 0.18175380 -V -1.80654502 -3.83938599 1.80654621 0.19628091 0.20150989 -0.19821887 -Au -1.87160170 -1.87160230 -0.16123749 -0.01265766 -0.01851443 0.01646505 -3 -Lattice="-1.788251280784607 0.0 -1.788251280784607 0.0 -7.018355369567871 -0.0 -3.8543717861175537 3.5091776847839355 5.642622947692871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.569974899291992 pbc="T T T" -Au -2.47695756 -3.50917816 0.68870682 0.02464557 0.00352771 -0.02806406 -He -5.57955408 -3.50917816 3.79130340 -0.01382861 0.00367084 0.01437125 -He -3.22873282 -0.00000056 3.22873330 -0.01081700 -0.00719851 0.01369282 -3 -Lattice="-2.799088478088379 0.0 -2.799088478088379 2.799088478088379 -2.799088478088379 0.0 -2.7243309020996094 -2.7243309020996094 2.7243309020996094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.133883476257324 pbc="T T T" -Sn -0.88319224 -3.68227959 0.88319224 -0.00035904 -0.00351926 0.00374805 -Au -1.82745051 -1.82744932 -0.97163785 0.04076453 0.04470562 -0.04047900 -Au -0.01369157 -0.01369038 0.01369157 -0.04040550 -0.04118636 0.03673095 -3 -Lattice="2.505021333694458 0.0 2.505021333694458 2.505021333694458 0.0 -2.505021333694458 -2.505021333694458 6.154781818389893 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.250101089477539 pbc="T T T" -Y 2.50502062 1.73624909 0.00000000 0.00401513 0.31202495 0.00193584 -Y -0.00000071 4.41853237 0.00000000 -0.00849699 -0.30649549 -0.00160798 -Au -0.00000071 0.00000000 0.00000000 0.00448185 -0.00552949 -0.00032786 -3 -Lattice="2.114506959915161 -0.0 2.114506959915161 2.114506959915161 -0.0 -2.114506959915161 -2.114506959915161 5.304293632507324 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.942560195922852 pbc="T T T" -Zn 0.00000000 3.53619599 0.00000000 0.00799319 0.00172347 -0.00003925 -Au 2.11450696 5.18270302 0.00000000 -0.00406955 0.10331918 0.00091138 -Au 2.11450696 1.88968909 0.00000000 -0.00392363 -0.10504268 -0.00087213 -2 -Lattice="1.9205741882324219 0.0 1.9205741882324219 1.9205741882324219 -1.9205741882324219 0.0 3.7504637241363525 1.8298895359039307 -1.8298895359039307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.418845176696777 pbc="T T T" -Fe 0.00000000 0.00000000 0.00000000 0.00492443 0.00252663 -0.00515031 -Au 3.79580617 -0.04534231 0.04534231 -0.00492436 -0.00252664 0.00515027 -3 -Lattice="-2.271040916442871 0.0 -2.271040916442871 -0.0 -3.2117366790771484 0.0 -2.9442787170410156 1.6058683395385742 5.215319633483887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.634033203125 pbc="T T T" -Hf -0.03908027 0.00000000 0.03908027 0.00490988 0.01138739 0.00082364 -Hf -2.68078637 0.00000000 2.68078637 -0.00839247 -0.00574620 0.00298217 -Au -2.49545360 -1.60586834 0.22441286 0.00348258 -0.00564120 -0.00380580 -3 -Lattice="-2.0142595767974854 0.0 -2.0142595767974854 0.0 -4.102082252502441 -0.0 -2.041152238845825 2.0510411262512207 4.0554118156433105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.152260780334473 pbc="T T T" -Ag -2.03218746 0.00000000 2.03218746 -0.00021290 -0.00194703 0.00153928 -Au -2.02636075 -2.05104113 0.01210123 0.00766269 0.00128782 -0.00845475 -Au -4.05227375 -2.05104113 2.03801417 -0.00744976 0.00065921 0.00691546 -2 -Lattice="2.1199793815612793 0.0 2.1199793815612793 2.1199793815612793 -2.1199793815612793 -0.0 4.1148481369018555 1.9948686361312866 -1.9948686361312866" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.387995719909668 pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 0.00294675 0.00415350 -0.00568989 -Au 4.17740345 -0.06255537 0.06255537 -0.00294676 -0.00415350 0.00568989 -2 -Lattice="2.3742496967315674 -0.0 2.3742496967315674 2.3742496967315674 -0.0 -2.3742496967315674 0.0 3.3576958179473877 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.544716835021973 pbc="T T T" -Hf 2.37424898 1.67884791 0.00000000 -0.00554560 0.00818325 -0.00354417 -Au -0.00000067 0.00000000 0.00000000 0.00554562 -0.00818324 0.00354417 -3 -Lattice="-1.962369441986084 0.0 -1.962369441986084 1.962369441986084 -1.962369441986084 -0.0 -4.176053524017334 -4.176053524017334 4.176053524017334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.984477996826172 pbc="T T T" -W -6.14142752 -4.17905855 2.21668983 0.56150806 0.55783010 -0.56667769 -W -2.12690711 -4.08927679 2.12690806 -0.56101483 -0.55679327 0.55985868 -Au -2.04614043 -2.04614091 0.08377211 -0.00049323 -0.00103676 0.00681904 -3 -Lattice="-2.5867807865142822 -0.0 -2.5867807865142822 2.5867807865142822 -2.5867807865142822 -0.0 -3.1153950691223145 -3.1153950691223145 3.1153950691223145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.248052597045898 pbc="T T T" -Eu 2.75435305 -2.41920733 -0.16757286 -0.39213923 -0.38179326 0.38239086 -Eu -1.38224196 -3.96902132 1.38224125 0.40338001 0.37956804 -0.39532200 -Au -1.90072536 -1.90072393 -0.68605626 -0.01124073 0.00222519 0.01293118 -3 -Lattice="-2.613328456878662 0.0 -2.613328456878662 -0.0 -3.695849657058716 -0.0 -1.394995927810669 1.847924828529358 4.008324146270752" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.674308776855469 pbc="T T T" -Ga -0.02771456 0.00000000 0.02771456 0.18803191 -0.00094149 -0.17815006 -Ga -1.77339125 0.00000000 1.77339125 -0.18182345 -0.00235887 0.18041584 -Au -2.20721722 -1.84792483 -0.40611127 -0.00620845 0.00330037 -0.00226581 -2 -Lattice="1.9167834520339966 -0.0 1.9167834520339966 1.9167834520339966 0.0 -1.9167834520339966 -0.0 4.211985111236572 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.051356315612793 pbc="T T T" -Re 1.91678298 2.10599232 0.00000000 -0.00277607 -0.00433491 -0.00810552 -Au -0.00000054 -0.00000027 0.00000000 0.00277615 0.00433491 0.00810555 -3 -Lattice="-2.503857135772705 -0.0 -2.503857135772705 0.0 -3.5409882068634033 -0.0 -1.829403281211853 1.7704941034317017 4.333260536193848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.400760650634766 pbc="T T T" -Zr -2.05422187 0.00000000 2.05422187 0.00026719 0.00631222 -0.00408519 -Au -2.26907134 -1.77049410 -0.23478584 -0.01333620 -0.00287765 0.01484609 -Au -0.00996929 0.00000000 0.00996929 0.01306898 -0.00343458 -0.01076088 -3 -Lattice="1.9924739599227905 0.0 1.9924739599227905 1.9924739599227905 0.0 -1.9924739599227905 -1.9924739599227905 5.540746212005615 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.252362251281738 pbc="T T T" -Au 1.99247348 5.44942284 0.00000000 -0.00163086 -0.05246368 -0.00127105 -Au 1.99247348 1.93823671 0.00000000 0.00145930 0.05410698 0.00165066 -F -0.00000056 3.69382977 0.00000000 0.00017156 -0.00164338 -0.00037964 -3 -Lattice="-2.271918773651123 -0.0 -2.271918773651123 2.271918773651123 -2.271918773651123 -0.0 -3.9480459690093994 -3.9480459690093994 3.9480459690093994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.165103912353516 pbc="T T T" -Hf -0.02521844 -0.02521844 0.02521844 -0.07071428 -0.06418959 0.06235214 -Hf -1.84950602 -4.12142467 1.84950602 0.06635563 0.07187761 -0.07095866 -Au -2.07332158 -2.07332158 -0.19859719 0.00435863 -0.00768803 0.00860651 -2 -Lattice="2.5841052532196045 -0.0 2.5841052532196045 2.5841052532196045 0.0 -2.5841052532196045 0.0 3.6544768810272217 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.551528453826904 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00105410 -0.00263109 -0.00067261 -I 2.58410525 1.82723844 0.00000000 -0.00105411 0.00263113 0.00067262 -3 -Lattice="-2.020035982131958 -0.0 -2.020035982131958 2.020035982131958 -2.020035982131958 0.0 -4.086765289306641 -4.086765289306641 4.086765289306641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.475510597229004 pbc="T T T" -Ag -4.07838631 -4.07838631 4.07838631 0.06550272 0.06396563 -0.06452075 -Ag -2.05954409 -4.07957983 2.05954409 -0.06473797 -0.06393927 0.06387733 -Au -2.03560042 -2.03560042 0.01556452 -0.00076473 -0.00002635 0.00064344 -2 -Lattice="1.9163850545883179 0.0 1.9163850545883179 1.9163850545883179 -1.9163850545883179 -0.0 3.8631248474121094 1.9467397928237915 -1.9467397928237915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.583395004272461 pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 0.00678539 0.00640697 -0.00884511 -Au 3.84794760 0.01517736 -0.01517736 -0.00678533 -0.00640705 0.00884511 -3 -Lattice="-1.9806920289993286 -0.0 -1.9806920289993286 1.9806920289993286 -1.9806920289993286 -0.0 -4.013360500335693 -4.013360500335693 4.013360500335693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40968894958496 pbc="T T T" -Os -2.01534295 -3.99603438 2.01534295 0.01253923 0.00571763 -0.01911571 -Au -2.02590656 -2.02590585 0.04521448 0.07817673 0.08166480 -0.07193518 -Au -3.98547125 -5.96616268 2.00477934 -0.09071594 -0.08738247 0.09105086 -3 -Lattice="-2.9369428157806396 0.0 -2.9369428157806396 2.9369428157806396 -2.9369428157806396 0.0 -3.8337860107421875 -3.8337860107421875 3.8337860107421875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.556373596191406 pbc="T T T" -Ca -3.26353168 -0.32658964 -2.61035204 0.07848926 0.08387823 -0.07706761 -Ca -1.25028503 -4.18722868 1.25028706 -0.08106197 -0.08396678 0.08460961 -Au -2.25690842 -2.25690913 -0.68003243 0.00257272 0.00008854 -0.00754201 -3 -Lattice="-1.9861741065979004 0.0 -1.9861741065979004 1.9861741065979004 -1.9861741065979004 0.0 -4.018160343170166 -4.018160343170166 4.018160343170166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.876937866210938 pbc="T T T" -Ir -2.01671529 -4.00288820 2.01671529 0.00225468 -0.00192924 -0.01209043 -Au -2.01929569 -2.01929498 0.03312169 0.02884290 0.03029890 -0.02160740 -Au -2.01413465 -5.98648214 4.00030851 -0.03109756 -0.02836969 0.03369775 -3 -Lattice="2.651975631713867 0.0 2.651975631713867 2.651975631713867 0.0 -2.651975631713867 -2.651975631713867 5.701101779937744 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.151114463806152 pbc="T T T" -K 0.00000000 3.80073476 0.00000000 0.00019594 -0.00877995 -0.00278896 -Au 0.00000000 0.74688733 0.00000000 0.00173290 -0.25203496 0.00100201 -Au 2.65197563 1.15348041 0.00000000 -0.00192886 0.26081491 0.00178695 -3 -Lattice="2.558875799179077 0.0 2.558875799179077 2.558875799179077 0.0 -2.558875799179077 -2.558875799179077 5.617224216461182 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.506811141967773 pbc="T T T" -Er 2.55887508 1.59508777 0.00000000 -0.00019170 0.19726491 0.00295708 -Er -0.00000072 4.02213955 0.00000000 -0.00366333 -0.20294118 0.00463782 -Au -0.00000072 5.61722565 2.55887604 0.00385503 0.00567627 -0.00759490 -2 -Lattice="1.9540722370147705 0.0 1.9540722370147705 1.9540722370147705 0.0 -1.9540722370147705 -0.0 4.90934419631958 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.983266353607178 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00100508 -0.00631848 0.00178356 -Se 1.95407224 2.45467210 0.00000000 0.00100507 0.00631848 -0.00178356 -3 -Lattice="-2.3316233158111572 1.8599999407342693e-07 -2.3316235542297363 -7.500000265281415e-08 -3.859466314315796 -3.1900000863060995e-07 -1.9873768091201782 1.929732322692871 4.319001197814941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.844377517700195 pbc="T T T" -Cd -0.01895150 -0.00000000 0.01895153 -0.04958460 -0.00037916 0.04971949 -Cd -2.08317447 -0.00000048 2.08317494 0.05045171 0.00045615 -0.05389315 -Au -2.21687460 -1.92973328 -0.11474863 -0.00086712 -0.00007698 0.00417366 -3 -Lattice="-2.502596378326416 0.0 -2.502596378326416 0.0 -3.5392167568206787 0.0 -3.1060290336608887 1.7696083784103394 5.608625411987305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.256302833557129 pbc="T T T" -Y -0.21665283 0.00000000 0.21665297 0.17117086 0.00624140 -0.17366233 -Y -2.68823195 0.00000000 2.68823218 -0.18929155 -0.00128988 0.18475533 -Au -2.70374060 -1.76960838 0.20114441 0.01812068 -0.00495151 -0.01109298 -3 -Lattice="-2.5905709266662598 0.0 -2.5905709266662598 -0.0 -3.663628578186035 -0.0 -1.9000580310821533 1.8318142890930176 4.490629196166992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.275076866149902 pbc="T T T" -Ho -2.13022947 0.00000000 2.13022947 -0.00925805 0.00795165 0.00265004 -Au -2.35144186 -1.83181429 -0.23912898 -0.06851924 -0.00536854 0.07667284 -Au -4.49958801 -1.83181429 1.90901709 0.07777724 -0.00258312 -0.07932289 -3 -Lattice="-2.1892964839935303 0.0 -2.1892964839935303 2.1892964839935303 -2.1892964839935303 -0.0 -3.62715744972229 -3.62715744972229 3.62715744972229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.539069175720215 pbc="T T T" -Ge -1.68833852 -3.87763453 1.68833852 0.00426413 0.00465591 -0.00300768 -Au -1.97578800 -1.97578740 -0.21350859 0.03865666 0.03978012 -0.04043060 -Au -3.59018564 -3.59018493 3.59018564 -0.04292078 -0.04443602 0.04343827 -2 -Lattice="2.6512484550476074 -8.330000014211691e-07 2.6512489318847656 2.6512489318847656 -2.6512484550476074 -8.330000014211691e-07 3.53499698638916 0.8837490081787109 -0.8837477564811707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.345778942108154 pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 0.00061082 -0.00061668 0.00446896 -Au 4.41874695 -0.88375014 0.88375014 -0.00061081 0.00061668 -0.00446896 -3 -Lattice="-2.5157721042633057 0.0 -2.5157721042633057 0.0 -3.557781219482422 -0.0 -2.9422411918640137 1.778890609741211 5.458013534545898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.312835693359375 pbc="T T T" -Yb -0.22688347 0.00000000 0.22688347 0.23863308 0.00157875 -0.25466663 -Yb -2.57320166 0.00000000 2.57320166 -0.25148198 -0.00099365 0.23692277 -Au -2.65792871 -1.77889061 0.14215650 0.01284887 -0.00058511 0.01774394 -2 -Lattice="2.5054235458374023 0.0 2.5054235458374023 2.5054235458374023 -0.0 -2.5054235458374023 -0.0 3.543229818344116 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.691936492919922 pbc="T T T" -Gd 2.50542283 1.77161491 0.00000000 -0.00275408 0.00281917 -0.00993074 -Au -0.00000071 0.00000000 0.00000000 0.00275408 -0.00281918 0.00993077 -2 -Lattice="1.8458539247512817 -0.0 1.8458539247512817 1.8458539247512817 -0.0 -1.8458539247512817 -0.0 8.489144325256348 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.160508155822754 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -He 1.84585392 4.24457216 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="-2.6093287467956543 0.0 -2.6093287467956543 2.6093287467956543 -2.6093287467956543 0.0 -1.940703272819519 -1.940703272819519 1.940703272819519" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.470327377319336 pbc="T T T" -Au -1.51667738 -1.51667738 -1.09265053 0.00842665 -0.01646276 -0.01073188 -F -2.83459592 -0.22526719 -2.38406086 0.16027954 0.17342143 -0.16167998 -F -0.19875892 -2.80808759 0.19875965 -0.16870621 -0.15695865 0.17241183 -3 -Lattice="-1.9541995525360107 -0.0 -1.9541995525360107 -0.0 -3.955550193786621 0.0 -1.9007351398468018 1.9777750968933105 3.8549346923828125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.035348892211914 pbc="T T T" -Li -0.03908646 0.00000000 0.03908646 -0.01606105 0.00552255 0.01464936 -Li -1.87946963 0.00000000 1.87946963 0.01675899 0.00364126 -0.01499360 -Au -1.93637776 -1.97777510 -0.01782174 -0.00069795 -0.00916382 0.00034421 -3 -Lattice="-1.9864447116851807 -0.0 -1.9864447116851807 1.9864447116851807 -1.9864447116851807 0.0 -3.7824859619140625 -3.7824859619140625 3.7824859619140625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.67285442352295 pbc="T T T" -Ni -1.85950875 -3.84595299 1.85950875 0.00032658 -0.00488799 -0.00332240 -Au -1.99319077 -1.99319029 0.00674606 -0.07675342 -0.07412027 0.08029211 -Au -3.71227145 -3.71227074 3.71227145 0.07642688 0.07900822 -0.07696974 -3 -Lattice="-1.9620509147644043 0.0 -1.9620509147644043 1.9620509147644043 -1.9620509147644043 0.0 -3.8742849826812744 -3.8742849826812744 3.8742849826812744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.845696449279785 pbc="T T T" -Mn -1.92883873 -3.89088917 1.92883897 0.00578227 -0.00252923 -0.00563816 -Au -2.01740122 -2.01740074 0.05535071 0.18667510 0.19120380 -0.18268779 -Au -3.80232716 -3.80232644 3.80232739 -0.19245741 -0.18867457 0.18832600 -3 -Lattice="2.107469320297241 -0.0 2.107469320297241 2.107469320297241 -0.0 -2.107469320297241 -2.107469320297241 5.593210220336914 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.016935348510742 pbc="T T T" -Ti 0.00000000 3.72880745 0.00000000 -0.00382922 -0.00709315 0.00374962 -Au 2.10746932 5.51390123 0.00000000 0.00170558 0.17541510 -0.00049451 -Au 2.10746932 1.94371367 0.00000000 0.00212365 -0.16832191 -0.00325511 -2 -Lattice="1.961757779121399 -0.0 1.961757779121399 1.961757779121399 -1.961757779121399 0.0 3.9466826915740967 1.9849249124526978 -1.9849249124526978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.56679916381836 pbc="T T T" -Os 0.00000000 0.00000000 0.00000000 0.00080930 -0.00095541 -0.01595350 -Au 3.93509912 0.01158358 -0.01158358 -0.00080928 0.00095540 0.01595353 -3 -Lattice="-2.6224021911621094 -0.0 -2.6224021911621094 0.0 -3.7086336612701416 -0.0 -1.7421644926071167 1.8543168306350708 4.364566802978516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.977797508239746 pbc="T T T" -Tl -2.32898903 -1.85431683 -0.29341239 0.00413982 0.00321251 0.00059409 -Au -4.34149551 -1.85431683 1.71909404 0.03245354 -0.00080331 -0.03653317 -Au -2.05864692 0.00000000 2.05864787 -0.03659336 -0.00240921 0.03593910 -3 -Lattice="-2.490443706512451 -0.0 -2.490443706512451 2.490443706512451 -2.490443706512451 -0.0 -3.264690399169922 -3.264690399169922 3.264690399169922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.4868221282959 pbc="T T T" -Hf -1.34631181 -3.83675480 1.34631181 0.00179899 0.01679069 0.00488621 -Au -1.95761049 -1.95760977 -0.53283334 0.22486265 0.21891436 -0.22975105 -Au -3.22545695 -3.22545624 3.22545695 -0.22666162 -0.23570511 0.22486484 -2 -Lattice="2.7736802101135254 0.0 2.7736802101135254 2.7736802101135254 -0.0 -2.7736802101135254 0.0 3.922588586807251 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.305484771728516 pbc="T T T" -Ba 2.77367949 1.96129429 0.00000000 0.00087694 -0.00300268 -0.00470146 -Au -0.00000078 0.00000000 0.00000000 -0.00087696 0.00300268 0.00470145 -3 -Lattice="-2.2687623500823975 -0.0 -2.2687623500823975 2.2687623500823975 -2.2687623500823975 -0.0 -2.1983609199523926 -2.1983609199523926 2.1983609199523926" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.335148811340332 pbc="T T T" -Au -1.48904121 -1.48904121 -0.77972043 0.00641955 -0.00830243 0.00621927 -N -0.19393472 -2.46269703 -2.07482696 -0.07470104 -0.06369579 0.06745774 -N -0.51538539 -2.78414750 0.51538599 0.06828144 0.07199815 -0.07367709 -3 -Lattice="-3.295316219329834 -0.0 -3.295316219329834 3.295316219329834 -3.295316219329834 -0.0 -1.8875315189361572 -1.8875315189361572 1.8875315189361572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.520134925842285 pbc="T T T" -Yb -0.15991695 -3.45523214 0.15991695 -0.01841415 0.00878204 -0.00373096 -Au -1.41302860 -1.41302776 -1.88228750 0.00853925 0.00024880 0.00918157 -Au -0.31458992 -0.31458899 0.31458992 0.00987490 -0.00903083 -0.00545064 -2 -Lattice="2.456510066986084 0.0 2.456510066986084 2.456510066986084 0.0 -2.456510066986084 -0.0 3.4740312099456787 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.638517379760742 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00381973 -0.00751882 -0.00215598 -Br 2.45651007 1.73701560 0.00000000 0.00381973 0.00751883 0.00215598 -3 -Lattice="-2.03511118888855 -0.0 -2.03511118888855 -0.0 -2.878081798553467 0.0 -2.4825663566589355 1.4390408992767334 4.5176777839660645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.552860260009766 pbc="T T T" -Au -2.34588885 -1.43904090 0.31077829 0.09914351 0.00400744 -0.09358430 -Au -4.35605145 -1.43904090 2.32094073 -0.10497260 0.00282765 0.10916549 -C -2.33341455 0.00000000 2.33341503 0.00582893 -0.00683513 -0.01558111 -3 -Lattice="-1.9493855237960815 -0.0 -1.9493855237960815 1.9493855237960815 -1.9493855237960815 -0.0 -3.9352781772613525 -3.9352781772613525 3.9352781772613525" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.83171844482422 pbc="T T T" -Ir -5.83563995 -3.88625479 1.93686986 -0.04691109 -0.04339722 0.04061869 -Ir -2.02274561 -3.97213173 2.02274656 0.03622790 0.04048710 -0.04257247 -Au -1.96155369 -1.96155417 0.01216918 0.01068317 0.00291023 0.00195372 -3 -Lattice="-2.5359954833984375 -0.0 -2.5359954833984375 2.5359954833984375 -2.5359954833984375 -0.0 -3.244601011276245 -3.244601011276245 3.244601011276245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.082929611206055 pbc="T T T" -Sm 0.17152835 0.17152835 -0.17152835 -0.90460217 -0.89675063 0.90804112 -Sm -1.48926473 -4.02526045 1.48926473 0.90727770 0.89844602 -0.89525402 -Au -1.92686594 -1.92686594 -0.60912949 -0.00267557 -0.00169551 -0.01278719 -3 -Lattice="-1.992465853691101 0.0 -1.992465853691101 -0.0 -2.817782402038574 -0.0 -2.9217772483825684 1.408891201019287 4.914243221282959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.255505561828613 pbc="T T T" -Au -2.36675286 -1.40889120 0.37428758 -0.03499192 -0.00074544 0.03685877 -Au -4.84972525 -1.40889120 2.85725999 0.04250619 -0.00251131 -0.04258573 -F -2.61200619 0.00000000 2.61200666 -0.00751443 0.00325675 0.00572689 -2 -Lattice="2.972872018814087 -9.340000133306603e-07 2.972872495651245 2.972872495651245 -2.972872018814087 -9.340000133306603e-07 3.9639317989349365 0.9910601377487183 -0.9910587668418884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.112337112426758 pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 0.01396625 0.01159429 0.00110638 -Au 4.95483828 -0.99090642 0.99090642 -0.01396626 -0.01159427 -0.00110638 -3 -Lattice="-1.9332778453826904 0.0 -1.9332778453826904 1.9332778453826904 -1.9332778453826904 0.0 -6.2560038566589355 -6.2560038566589355 6.2560038566589355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.2168707847595215 pbc="T T T" -Au -2.44901228 -2.44901228 0.51573497 0.01460214 0.01400141 -0.01351026 -Au -0.28074640 -0.28074640 0.28074694 -0.00626116 -0.00690728 0.00782113 -He -3.52624226 -5.45951986 3.52624273 -0.00834104 -0.00709413 0.00568913 -3 -Lattice="-1.9939792156219482 0.0 -1.9939792156219482 -0.0 -2.8199124336242676 0.0 -5.949436187744141 1.4099562168121338 7.943415641784668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.127464771270752 pbc="T T T" -Ar -4.63095045 0.00000000 4.63095045 -0.01658536 0.00263123 0.02519132 -Au -2.88815522 -1.40995622 0.89417589 -0.05331485 -0.00328292 0.04478332 -Au -0.42430979 0.00000000 0.42430979 0.06990019 0.00065169 -0.06997465 -2 -Lattice="1.9028247594833374 -0.0 1.9028247594833374 1.9028247594833374 -1.9028247594833374 -0.0 5.601524353027344 3.6986992359161377 -3.6986992359161377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.4196577072143555 pbc="T T T" -Au 4.70358706 0.89793694 -0.89793694 0.00309956 0.00247146 -0.00360375 -He -0.00000005 -0.00000032 0.00000032 -0.00309956 -0.00247146 0.00360375 -3 -Lattice="2.5100526809692383 0.0 2.5100526809692383 2.5100526809692383 0.0 -2.5100526809692383 -2.5100526809692383 4.138243198394775 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.50152587890625 pbc="T T T" -Ge 0.00000000 2.75882816 0.00000000 0.00984408 -0.00025705 -0.00261681 -Au 0.00000000 0.00462809 0.00000000 -0.00380385 0.02895034 0.00120226 -Au 2.51005268 1.37478507 0.00000000 -0.00604023 -0.02869328 0.00141455 -2 -Lattice="1.9413447380065918 0.0 1.9413447380065918 1.9413447380065918 0.0 -1.9413447380065918 -0.0 3.5635366439819336 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.788208961486816 pbc="T T T" -Co 1.94134414 1.78176808 0.00000000 0.00269038 -0.00868611 -0.00055549 -Au -0.00000055 -0.00000026 0.00000000 -0.00269037 0.00868610 0.00055552 -3 -Lattice="-2.2144603729248047 -0.0 -2.2144603729248047 0.0 -3.1317217350006104 -0.0 -2.701768636703491 1.5658608675003052 4.916229248046875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.889564514160156 pbc="T T T" -P -4.02434587 -1.56586087 1.80988622 -0.13942152 -0.00139687 0.13608481 -P -3.43121433 0.00000000 3.43121505 0.12783362 0.00565168 -0.13655338 -Au -2.37689567 -1.56586087 0.16243599 0.01158789 -0.00425480 0.00046854 -3 -Lattice="-2.5569980144500732 -0.0 -2.5569980144500732 -0.0 -3.6159756183624268 0.0 -2.7060508728027344 1.8079878091812134 5.263049125671387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.512174606323242 pbc="T T T" -Er -0.19765040 0.00000000 0.19765061 0.13601023 -0.00045986 -0.13729256 -Er -2.45871592 0.00000000 2.45871615 -0.12884684 0.00159758 0.13246822 -Au -2.60668230 -1.80798781 0.04968438 -0.00716341 -0.00113773 0.00482437 -2 -Lattice="2.485311269760132 -0.0 2.485311269760132 2.485311269760132 0.0 -2.485311269760132 -0.0 3.514719009399414 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.871471405029297 pbc="T T T" -Tm 2.48531055 1.75735950 0.00000000 0.00374509 0.00620719 -0.00601282 -Au -0.00000070 0.00000000 0.00000000 -0.00374510 -0.00620718 0.00601280 -3 -Lattice="-3.34452223777771 -0.0 -3.34452223777771 3.34452223777771 -3.34452223777771 -0.0 -1.810738444328308 -1.810738444328308 1.810738444328308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.555420875549316 pbc="T T T" -Eu -0.09231892 -3.43684030 0.09231892 -0.00138865 0.02211180 0.00541226 -Au -1.41663349 -1.41663253 -1.92788875 0.00456399 -0.01602094 -0.00263989 -Au -0.30178815 -0.30178720 0.30178815 -0.00317534 -0.00609086 -0.00277234 -3 -Lattice="-2.0540807247161865 0.0 -2.0540807247161865 -0.0 -2.904909133911133 0.0 -2.387883424758911 1.4524545669555664 4.441964149475098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.764313697814941 pbc="T T T" -Au -2.27836871 -1.45245457 0.22428857 -0.09018657 0.00020756 0.08074152 -Au -4.32894421 -1.45245457 2.27486396 0.07431355 -0.00184350 -0.07832426 -O -2.27661610 0.00000000 2.27661681 0.01587305 0.00163592 -0.00241726 -3 -Lattice="-2.2623465061187744 -0.0 -2.2623465061187744 2.2623465061187744 -2.2623465061187744 -0.0 -3.9109630584716797 -3.9109630584716797 3.9109630584716797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.043363571166992 pbc="T T T" -Mg -2.37563872 -0.11329292 -2.14905286 0.17248173 0.17190322 -0.17239724 -Mg -1.73989904 -4.00224590 1.73990035 -0.16697136 -0.16656291 0.16473982 -Au -2.05776882 -2.05776954 -0.20457622 -0.00551036 -0.00534032 0.00765742 -3 -Lattice="-2.412578582763672 -0.0 -2.412578582763672 -0.0 -3.4118847846984863 -0.0 -1.7777153253555298 1.7059423923492432 4.190293788909912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.36144256591797 pbc="T T T" -Ti -1.98933649 0.00000000 1.98933649 0.00100525 0.00361437 -0.00171387 -Au -2.20965624 -1.70594239 -0.20292225 -0.04055859 -0.00185907 0.04403759 -Au -4.18159533 -1.70594239 1.76901674 0.03955332 -0.00175530 -0.04232372 -2 -Lattice="2.026901960372925 -0.0 2.026901960372925 2.026901960372925 -2.026901960372925 0.0 4.026011943817139 1.9991097450256348 -1.9991097450256348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.335952758789062 pbc="T T T" -Ti 0.00000000 0.00000000 0.00000000 0.00712545 0.01087420 -0.00586799 -Au 4.03990793 -0.01389609 0.01389609 -0.00712546 -0.01087420 0.00586800 -3 -Lattice="-1.8914246559143066 -0.0 -1.8914246559143066 -0.0 -2.6748931407928467 0.0 -2.827190399169922 1.3374465703964233 4.7186150550842285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.907411575317383 pbc="T T T" -Mn -4.52821732 -1.33744657 2.63679361 -0.31968555 -0.00382727 0.31858864 -Mn -2.70566583 0.00000000 2.70566654 0.32559502 0.00227779 -0.32768306 -Au -2.20334625 -1.33744657 0.31192249 -0.00590953 0.00154942 0.00909442 -3 -Lattice="-1.862298846244812 0.0 -1.862298846244812 1.862298846244812 -1.862298846244812 0.0 -3.6894028186798096 -3.6894028186798096 3.6894028186798096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.661663055419922 pbc="T T T" -Mn -3.57415605 -3.57415605 3.57415605 0.25278527 0.25267321 -0.25064090 -Mn -1.95408309 -3.81638193 1.95408309 -0.24907941 -0.25023562 0.24224387 -Au -1.85056746 -1.85056746 -0.01173136 -0.00370583 -0.00243765 0.00839692 -3 -Lattice="2.053586483001709 -0.0 2.053586483001709 2.053586483001709 -0.0 -2.053586483001709 -2.053586483001709 4.833202362060547 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.762939453125 pbc="T T T" -Au 2.05358601 4.67218685 0.00000000 -0.00506678 -0.09072149 -0.00726969 -Au 2.05358601 1.77208173 0.00000000 -0.00287624 0.08373433 0.00178764 -O -0.00000058 3.22213435 0.00000000 0.00794300 0.00698719 0.00548204 -3 -Lattice="1.9759562015533447 0.0 1.9759562015533447 1.9759562015533447 0.0 -1.9759562015533447 -1.9759562015533447 5.974644184112549 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.685598373413086 pbc="T T T" -V 0.00000000 3.98309612 0.00000000 0.00241881 -0.00129468 0.00179609 -Au 1.97595620 5.85147572 0.00000000 -0.00098534 0.10940711 -0.00064236 -Au 1.97595620 2.11471653 0.00000000 -0.00143349 -0.10811252 -0.00115372 -2 -Lattice="1.935280203819275 0.0 1.935280203819275 1.935280203819275 -0.0 -1.935280203819275 -0.0 4.272061347961426 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.086771965026855 pbc="T T T" -W 1.93527961 2.13603115 0.00000000 -0.00005978 -0.00017872 -0.00079429 -Au -0.00000055 0.00000054 0.00000000 0.00005978 0.00017873 0.00079431 -3 -Lattice="-2.4777400493621826 0.0 -2.4777400493621826 0.0 -3.504053831100464 -0.0 -1.8335986137390137 1.752026915550232 4.311338901519775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.132741928100586 pbc="T T T" -Sc -2.04831314 0.00000000 2.04831314 0.00254057 0.00499145 -0.00414482 -Au -2.28216076 -1.75202692 -0.19557942 0.04055344 -0.00230849 -0.04170077 -Au -4.29220533 -1.75202692 1.81446540 -0.04309401 -0.00268296 0.04584558 -3 -Lattice="-2.3391036987304688 0.0 -2.3391036987304688 -0.0 -3.284419298171997 0.0 -3.14259672164917 1.6422096490859985 5.481700420379639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.014057159423828 pbc="T T T" -In -0.14490426 -0.00000006 0.14490426 -0.08429145 -0.00343028 0.08811278 -In -2.72986150 -0.00000006 2.72986150 0.09191711 0.00192572 -0.09125449 -Au -2.60693479 -1.64220965 0.26783097 -0.00762568 0.00150456 0.00314172 -2 -Lattice="1.9799671173095703 -0.0 1.9799671173095703 1.9799671173095703 0.0 -1.9799671173095703 0.0 4.573229789733887 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.46894645690918 pbc="T T T" -As 1.97996652 2.28661513 0.00000000 0.00274614 0.00679374 -0.00061946 -Au -0.00000056 0.00000029 0.00000000 -0.00274613 -0.00679374 0.00061946 -2 -Lattice="1.9509360790252686 0.0 1.9509360790252686 1.9509360790252686 -1.9509360790252686 -0.0 3.731580972671509 1.7806448936462402 -1.7806448936462402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.69245433807373 pbc="T T T" -Ni 1.95093548 -1.95093548 0.00000000 0.00156028 -0.00250965 -0.00212550 -Au 3.81672597 -0.08514504 0.08514559 -0.00156033 0.00250959 0.00212552 -3 -Lattice="-2.38523530960083 -0.0 -2.38523530960083 2.38523530960083 -2.38523530960083 -0.0 -3.861257791519165 -3.861257791519165 3.861257791519165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.576350212097168 pbc="T T T" -Sc -0.12340773 -2.50864244 -2.26182699 0.10046081 0.10093021 -0.09889236 -Sc -1.65568686 -4.04092169 1.65568745 -0.09983185 -0.09662266 0.09978845 -Au -2.08216500 -2.08216429 -0.30306974 -0.00062898 -0.00430755 -0.00089611 -2 -Lattice="2.4305169582366943 0.0 2.4305169582366943 2.4305169582366943 -0.0 -2.4305169582366943 -0.0 3.568434476852417 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.093591690063477 pbc="T T T" -Sn 2.43051624 1.78421760 0.00000000 -0.00174091 -0.00787865 -0.00066542 -Au -0.00000069 0.00000035 0.00000000 0.00174092 0.00787865 0.00066542 -2 -Lattice="2.9288575649261475 -9.19999990856013e-07 2.9288580417633057 2.9288580417633057 -2.9288575649261475 -9.19999990856013e-07 3.9050509929656982 0.976193904876709 -0.9761925339698792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.532395362854004 pbc="T T T" -Ho 0.00000000 0.00000000 0.00000000 -0.00838475 0.00000460 0.00135632 -Au 4.88138294 -0.97633225 0.97633225 0.00838476 -0.00000459 -0.00135634 -2 -Lattice="2.96087646484375 -9.309999882134434e-07 2.960876941680908 2.960876941680908 -2.96087646484375 -9.309999882134434e-07 3.9479432106018066 0.9870671629905701 -0.9870657920837402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.571334838867188 pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 0.00838783 0.00306235 0.00666101 -Au 4.93484831 -0.98690510 0.98690510 -0.00838783 -0.00306234 -0.00666100 -3 -Lattice="1.939340591430664 -0.0 1.939340591430664 1.939340591430664 -0.0 -1.939340591430664 -1.939340591430664 5.849061012268066 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8691463470459 pbc="T T T" -Rh 1.93934000 2.05581164 0.00000000 -0.00380943 -0.13349694 0.00029347 -Rh -0.00000055 3.79325628 0.00000000 0.00100632 0.12549789 -0.00151914 -Au 3.87868071 0.00000331 0.00000000 0.00280306 0.00799907 0.00122565 -3 -Lattice="-1.861204981803894 -0.0 -1.861204981803894 0.0 -2.632141351699829 -0.0 -6.316613674163818 1.3160706758499146 8.177818298339844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.2194461822509766 pbc="T T T" -Au -3.34634089 -1.31607068 1.48513651 0.01351491 -0.00259113 -0.01162186 -Ne -4.99305916 0.00000000 4.99306011 -0.01468133 0.00147425 0.01373831 -Ne -8.01623631 -1.31607068 6.15503168 0.00116641 0.00111686 -0.00211645 -2 -Lattice="2.0164618492126465 0.0 2.0164618492126465 2.0164618492126465 -2.0164618492126465 -0.0 3.0511138439178467 1.0346519947052002 -1.0346519947052002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.34565544128418 pbc="T T T" -H 0.00000000 0.00000000 0.00000000 -0.00167645 -0.00372968 -0.00584604 -Au 3.54201889 -0.49090496 0.49090496 0.00167643 0.00372968 0.00584605 -2 -Lattice="2.2883100509643555 -7.190000133050489e-07 2.2883105278015137 2.2883105278015137 -2.2883100509643555 -7.190000133050489e-07 3.0510802268981934 0.7627705931663513 -0.7627694606781006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.563067436218262 pbc="T T T" -Au 3.81384993 -0.76276952 0.76276952 -0.01486881 0.01606555 -0.00349313 -C -0.00000065 0.00000065 -0.00000065 0.01486877 -0.01606554 0.00349317 -2 -Lattice="2.333827495574951 -7.329999789362773e-07 2.3338277339935303 2.3338277339935303 -2.333827495574951 -7.329999789362773e-07 3.111769676208496 0.7779426574707031 -0.7779415249824524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.076391220092773 pbc="T T T" -Au 3.88971162 -0.77794206 0.77794206 -0.00166116 -0.00281570 0.00411065 -O -0.00000066 0.00000066 -0.00000066 0.00166114 0.00281570 -0.00411066 -3 -Lattice="1.9485619068145752 -0.0 1.9485619068145752 1.9485619068145752 -0.0 -1.9485619068145752 -1.9485619068145752 5.813119888305664 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.341670989990234 pbc="T T T" -Fe 0.00000000 3.87541413 0.00000000 -0.00128308 -0.00753118 -0.00105596 -Au 1.94856191 5.67321444 0.00000000 0.00162498 0.04712725 0.00115535 -Au 1.94856191 2.07761383 0.00000000 -0.00034189 -0.03959599 -0.00009939 -2 -Lattice="1.976603388786316 -0.0 1.976603388786316 1.976603388786316 0.0 -1.976603388786316 -0.0 3.477943181991577 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.899718284606934 pbc="T T T" -Ni 1.97660291 1.73897195 0.00000000 0.00307155 -0.00167706 -0.00098939 -Au -0.00000056 0.00000028 0.00000000 -0.00307156 0.00167707 0.00098940 -3 -Lattice="-2.5981643199920654 0.0 -2.5981643199920654 -0.0 -3.6741878986358643 0.0 -1.9075186252593994 1.8370939493179321 4.505682945251465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.78889274597168 pbc="T T T" -Tb -2.13773417 0.00000000 2.13773417 -0.01333811 0.01384584 0.01542041 -Au -2.35662794 -1.83709395 -0.24153650 0.02014436 -0.00782172 -0.02244094 -Au -4.51700497 -1.83709395 1.91884065 -0.00680629 -0.00602412 0.00702057 -3 -Lattice="-2.0010409355163574 -0.0 -2.0010409355163574 2.0010409355163574 -2.0010409355163574 0.0 -4.060580253601074 -4.060580253601074 4.060580253601074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67290496826172 pbc="T T T" -Mo -2.04003930 -4.04107952 2.04003930 0.00811105 0.01019504 -0.01273316 -Au -2.05040836 -2.05040765 0.04936746 0.17305771 0.17112818 -0.16802123 -Au -6.03175211 -4.03071070 2.02967048 -0.18116876 -0.18132330 0.18075439 -3 -Lattice="-2.47741961479187 0.0 -2.47741961479187 -0.0 -3.5197701454162598 0.0 -1.5877621173858643 1.7598850727081299 4.065181732177734" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.195062637329102 pbc="T T T" -Si -1.88431466 -0.00000133 1.88431466 0.00891635 -0.00267606 -0.00498655 -Au -2.17214537 -1.75988638 -0.30527419 -0.01254760 0.00462113 0.01129628 -Au -4.07390356 -1.75988638 1.59648407 0.00363125 -0.00194506 -0.00630973 -2 -Lattice="2.003885507583618 0.0 2.003885507583618 2.003885507583618 -2.003885507583618 -0.0 3.5651743412017822 1.561288833618164 -1.561288833618164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.472084999084473 pbc="T T T" -Au 3.78647161 -0.22129835 0.22129835 0.00862465 0.00114795 -0.00093022 -F -0.00000114 -0.00000001 0.00000001 -0.00862465 -0.00114795 0.00093022 -2 -Lattice="2.5149965286254883 -0.0 2.5149965286254883 2.5149965286254883 -0.0 -2.5149965286254883 -0.0 3.5567376613616943 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.966146469116211 pbc="T T T" -Sm 2.51499581 1.77836883 0.00000000 0.00231015 0.00454538 0.00096687 -Au -0.00000071 0.00000000 0.00000000 -0.00231013 -0.00454538 -0.00096686 -3 -Lattice="2.154526472091675 -0.0 2.154526472091675 2.154526472091675 0.0 -2.154526472091675 -2.154526472091675 5.728268623352051 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.424149513244629 pbc="T T T" -Cd 0.00000000 3.81884623 0.00000000 0.00119178 0.00116612 -0.00068749 -Au 0.00000000 0.00364225 0.00000000 -0.00031864 0.13122790 0.00146099 -Au 2.15452647 1.90578163 0.00000000 -0.00087311 -0.13239402 -0.00077350 -3 -Lattice="-2.4167110919952393 0.0 -2.4167110919952393 0.0 -3.41774582862854 -0.0 -1.908311128616333 1.70887291431427 4.325022220611572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.02590560913086 pbc="T T T" -Mg -2.07777715 0.00000000 2.07777715 -0.00239344 -0.00255916 -0.00231762 -Au -2.27897716 -1.70887291 -0.13773394 0.03375662 0.00170643 -0.03366476 -Au -4.29328823 -1.70887291 1.87657702 -0.03136316 0.00085273 0.03598237 -3 -Lattice="-3.3348546028137207 -0.0 -3.3348546028137207 3.3348546028137207 -3.3348546028137207 0.0 -2.088878631591797 -2.088878631591797 2.088878631591797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.140212059020996 pbc="T T T" -La -0.28096697 -3.61582065 0.28096697 -0.00994122 0.02328216 0.01173528 -Au -1.45976377 -1.45976293 -1.87509072 0.00683894 -0.01464306 -0.00040145 -Au 2.98670864 -3.68299961 0.34814602 0.00310225 -0.00863907 -0.01133383 -2 -Lattice="2.497502565383911 -0.0 2.497502565383911 2.497502565383911 -2.497502565383911 -0.0 3.9228169918060303 1.4253144264221191 -1.4253144264221191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.101543426513672 pbc="T T T" -Zr 0.00000000 0.00000000 0.00000000 -0.00231548 0.01831530 -0.00260964 -Au 4.45891094 -0.53609413 0.53609413 0.00231548 -0.01831530 0.00260965 -3 -Lattice="-3.1806468963623047 -0.0 -3.1806468963623047 3.1806468963623047 -3.1806468963623047 -0.0 -2.061617136001587 -2.061617136001587 2.061617136001587" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.965063095092773 pbc="T T T" -Tl -1.74742079 -1.74742079 -1.43322515 0.00057075 0.00345083 -0.00113276 -Au -1.96344972 -1.96344972 1.96345055 -0.05635889 -0.05888002 0.05892784 -Au -0.41236228 -3.59300923 0.41236317 0.05578814 0.05542921 -0.05779509 -3 -Lattice="1.9606785774230957 -0.0 1.9606785774230957 1.9606785774230957 0.0 -1.9606785774230957 -1.9606785774230957 7.241568565368652 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.968711853027344 pbc="T T T" -As 1.96067798 2.24475121 0.00000000 0.00077520 -0.05294308 0.00145422 -As -0.00000055 4.99681759 0.00000000 -0.00109600 0.05820045 0.00019021 -Au -0.00000055 0.00000000 0.00000000 0.00032081 -0.00525735 -0.00164443 -2 -Lattice="2.58488130569458 -8.119999961309077e-07 2.5848817825317383 2.5848817825317383 -2.58488130569458 -8.119999961309077e-07 3.4465086460113525 0.8616276979446411 -0.8616264462471008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.928319454193115 pbc="T T T" -Au 4.30813503 -0.86162651 0.86162651 0.00105985 -0.00473252 0.00835847 -S -0.00000073 0.00000073 -0.00000073 -0.00105986 0.00473251 -0.00835846 -3 -Lattice="-2.6000778675079346 -0.0 -2.6000778675079346 -0.0 -3.6770741939544678 0.0 -1.918241262435913 1.8385370969772339 4.518319129943848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.194365501403809 pbc="T T T" -Gd -2.14552069 0.00000000 2.14552069 -0.00141181 0.01181612 -0.00232125 -Au -2.35605621 -1.83853710 -0.24402158 0.01414949 -0.00602474 -0.00704856 -Au -4.53506279 -1.83853710 1.93498504 -0.01273768 -0.00579135 0.00936981 -2 -Lattice="2.9209604263305664 -9.180000120068144e-07 2.9209609031677246 2.9209609031677246 -2.9209604263305664 -9.180000120068144e-07 3.8946123123168945 0.9736523032188416 -0.9736509323120117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.7015581130981445 pbc="T T T" -Pb 4.86826611 -0.97365373 0.97365373 -0.00417785 0.00435912 0.00158804 -Au -0.00000083 0.00000083 -0.00000083 0.00417786 -0.00435912 -0.00158802 -3 -Lattice="-2.001110076904297 -0.0 -2.001110076904297 2.001110076904297 -2.001110076904297 -0.0 -4.043979644775391 -4.043979644775391 4.043979644775391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.605295181274414 pbc="T T T" -Pt -2.02894998 -4.03005934 2.02894998 0.00354188 0.00390855 -0.00753365 -Au -2.02533007 -2.02532935 0.02421995 -0.02360900 -0.02547402 0.02724146 -Au -4.03367996 -4.03367949 4.03367996 0.02006711 0.02156544 -0.01970781 -3 -Lattice="2.6307265758514404 0.0 2.6307265758514404 2.6307265758514404 -0.0 -2.6307265758514404 -2.6307265758514404 4.871747016906738 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.85165023803711 pbc="T T T" -Ce 2.63072586 1.71357799 0.00000000 -0.00608951 -0.43255329 0.00699071 -Ce -0.00000074 3.15816903 0.00000000 -0.00165133 0.43889582 0.00059402 -Au -0.00000074 0.00000000 0.00000000 0.00774084 -0.00634256 -0.00758473 -3 -Lattice="-2.335297107696533 -0.0 -2.335297107696533 0.0 -3.3026089668273926 -0.0 -2.8811252117156982 1.6513044834136963 5.2164225578308105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.234004020690918 pbc="T T T" -Sc -0.14566112 0.00000000 0.14566121 0.23927589 0.00757254 -0.24037939 -Sc -2.55352139 0.00000000 2.55352139 -0.24136931 0.00235249 0.23799300 -Au -2.51723981 -1.65130448 0.18194276 0.00209340 -0.00992503 0.00238639 -2 -Lattice="1.981949806213379 0.0 1.981949806213379 1.981949806213379 -1.981949806213379 -0.0 4.051026344299316 2.0690762996673584 -2.0690762996673584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.219359397888184 pbc="T T T" -W 0.00000000 0.00000000 0.00000000 0.00777530 0.00502842 -0.01465812 -Au 4.00746298 0.04356329 -0.04356329 -0.00777531 -0.00502844 0.01465811 -2 -Lattice="2.815474510192871 -8.850000199345232e-07 2.8154749870300293 2.8154749870300293 -2.815474510192871 -8.850000199345232e-07 3.7539663314819336 0.9384921789169312 -0.9384908676147461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.163658142089844 pbc="T T T" -Au 4.69245720 -0.93849081 0.93849081 0.00156858 -0.00100138 0.00403261 -Br -0.00000080 0.00000080 -0.00000080 -0.00156857 0.00100138 -0.00403263 -3 -Lattice="2.108323097229004 -0.0 2.108323097229004 2.108323097229004 -0.0 -2.108323097229004 -2.108323097229004 6.0986247062683105 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.32597541809082 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00288376 0.00223407 0.00157952 -Au 2.10832310 2.06982636 0.00000000 -0.00195329 0.04711260 -0.00093504 -Au 0.00000000 4.02879810 0.00000000 -0.00093045 -0.04934664 -0.00064447 -3 -Lattice="-1.96572744846344 0.0 -1.96572744846344 -0.0 -3.851611852645874 0.0 -1.9763225317001343 1.925805926322937 3.942049980163574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.477493286132812 pbc="T T T" -Ir -3.90330052 -1.92580569 1.93757367 0.04254410 -0.01108982 -0.04926817 -Ir -2.01153994 0.00000029 2.01154041 -0.05100045 -0.00483319 0.05058165 -Au -1.96925902 -1.92580569 0.00353212 0.00845644 0.01592303 -0.00131343 -3 -Lattice="-2.0657315254211426 6.34999992144003e-07 -2.0657312870025635 1.7300000365594315e-07 -2.9213855266571045 7.250000066960638e-07 -6.550697326660156 1.460691213607788 8.616427421569824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.085601806640625 pbc="T T T" -Ar -8.60285282 -1.46059167 6.53726768 0.00621638 0.00145008 -0.00434448 -Ar -5.06927919 -0.00010253 5.06913853 -0.01114984 0.00226528 0.01328744 -Au -3.56071925 -1.46069288 1.49499118 0.00493342 -0.00371546 -0.00894296 -3 -Lattice="-2.0486550331115723 -0.0 -2.0486550331115723 2.0486550331115723 -2.0486550331115723 -0.0 -4.073609828948975 -4.073609828948975 4.073609828948975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.211105346679688 pbc="T T T" -Nb -2.03285575 -4.08151007 2.03285575 0.01028446 0.01257026 -0.00522348 -Au -2.05847716 -2.05847645 0.00982207 0.09818602 0.09677449 -0.09883605 -Au -6.10454464 -4.05588913 2.00723457 -0.10847047 -0.10934476 0.10405953 -3 -Lattice="-1.8688884973526 -0.0 -1.8688884973526 1.8688884973526 -1.8688884973526 0.0 -3.6029324531555176 -3.6029324531555176 3.6029324531555176" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.863203048706055 pbc="T T T" -Co -3.51117182 -3.51117182 3.51117182 -0.05081159 -0.05025643 0.04937132 -Co -1.87075257 -3.73964119 1.87075257 0.04676323 0.04429901 -0.04574954 -Au -1.82394028 -1.82394028 -0.04494830 0.00404838 0.00595742 -0.00362164 -3 -Lattice="-2.2065773010253906 0.0 -2.2065773010253906 0.0 -3.12056040763855 -0.0 -2.034423589706421 1.560280203819275 4.241001129150391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.41796112060547 pbc="T T T" -V -4.12721586 -1.56028020 1.92063940 -0.18731418 -0.00077013 0.19085769 -V -2.20559168 0.00000000 2.20559239 0.19149525 0.00324857 -0.19217309 -Au -2.14919209 -1.56028020 -0.05738464 -0.00418109 -0.00247845 0.00131541 -3 -Lattice="-3.3524632453918457 -0.0 -3.3524632453918457 3.3524632453918457 -3.3524632453918457 -0.0 -1.7923598289489746 -1.7923598289489746 1.7923598289489746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.519309043884277 pbc="T T T" -Sm -0.07741916 -3.42988133 0.07741963 0.00280304 0.01820893 -0.00378448 -Au -1.41621482 -1.41621387 -1.93624794 -0.00159016 -0.01104243 0.00231030 -Au -0.29872683 -0.29872587 0.29872730 -0.00121289 -0.00716652 0.00147420 -3 -Lattice="-2.7333755493164062 0.0 -2.7333755493164062 2.7333755493164062 -2.7333755493164062 0.0 -4.127660751342773 -4.127660751342773 4.127660751342773" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.120149612426758 pbc="T T T" -La -0.17652105 -0.17652105 0.17652105 -0.37311316 -0.37191099 0.38159794 -La -1.66412783 -4.39750338 1.66412783 0.37207007 0.37873647 -0.37598693 -Au -2.28701234 -2.28701234 -0.44636336 0.00104311 -0.00682549 -0.00561100 -3 -Lattice="-2.9531471729278564 -0.0 -2.9531471729278564 2.9531471729278564 -2.9531471729278564 -0.0 -2.6066479682922363 -2.6066479682922363 2.6066479682922363" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.869998931884766 pbc="T T T" -Bi -1.85326540 -1.85326540 -1.09988105 -0.00617889 0.00103028 -0.00238231 -Au 0.41086227 -5.49543190 2.54228568 0.03425192 0.03010632 -0.02608678 -Au -0.81774658 -3.77089381 0.81774741 -0.02807302 -0.03113660 0.02846909 -3 -Lattice="-2.541515827178955 -0.0 -2.541515827178955 2.541515827178955 -2.541515827178955 -0.0 -4.027933597564697 -4.027933597564697 4.027933597564697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.817544937133789 pbc="T T T" -Tb -0.15707926 -0.15707926 0.15707926 0.09466445 0.08710964 -0.09320251 -Tb -1.68103898 -4.22255468 1.68103898 -0.09505425 -0.09545360 0.10002512 -Au -2.18981695 -2.18981695 -0.35169876 0.00038977 0.00834391 -0.00682265 -3 -Lattice="2.515132427215576 -0.0 2.515132427215576 2.515132427215576 -0.0 -2.515132427215576 -2.515132427215576 5.941113471984863 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.305793762207031 pbc="T T T" -Yb 2.51513171 1.65974736 0.00000000 -0.00941873 0.35889786 -0.00162476 -Yb -0.00000071 4.28136587 0.00000000 -0.00694452 -0.35981989 -0.01102708 -Au -0.00000071 0.00000000 0.00000000 0.01636327 0.00092204 0.01265184 -2 -Lattice="2.0689337253570557 -0.0 2.0689337253570557 2.0689337253570557 -0.0 -2.0689337253570557 -0.0 2.9259140491485596 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.241340637207031 pbc="T T T" -Be 2.06893301 1.46295702 0.00000000 -0.00163900 -0.00789158 0.00013621 -Au -0.00000059 0.00000000 0.00000000 0.00163903 0.00789159 -0.00013621 -3 -Lattice="-2.0323266983032227 -0.0 -2.0323266983032227 0.0 -3.904689073562622 -0.0 -1.9067795276641846 1.952344536781311 3.9391062259674072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.640424728393555 pbc="T T T" -V -1.94862950 0.00000000 1.94862950 0.00305478 0.01034237 -0.00547455 -Au -2.00823760 -1.95234454 -0.02408906 -0.01176278 -0.00466665 0.01369431 -Au -3.92134809 -1.95234454 1.88902140 0.00870801 -0.00567575 -0.00821976 -3 -Lattice="2.440034866333008 0.0 2.440034866333008 2.440034866333008 0.0 -2.440034866333008 -2.440034866333008 5.982850551605225 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.154805183410645 pbc="T T T" -Lu 2.44003415 1.72432983 0.00000000 0.00861218 0.19798882 -0.01705688 -Lu -0.00000069 4.25852728 0.00000000 -0.00117610 -0.19645466 -0.01412955 -Au 4.88006926 0.00000338 0.00000000 -0.00743608 -0.00153419 0.03118643 -3 -Lattice="-2.6549010276794434 0.0 -2.6549010276794434 -0.0 -3.755277395248413 0.0 -2.025062084197998 1.8776386976242065 4.679963111877441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.34685230255127 pbc="T T T" -Pr -0.03427170 0.00000000 0.03427170 0.12403330 -0.00167253 -0.12214214 -Pr -2.20073628 0.00000000 2.20073628 -0.13769548 -0.00256723 0.13903479 -Au -2.44495440 -1.87763870 -0.20994657 0.01366217 0.00423978 -0.01689265 -3 -Lattice="-3.299345016479492 -0.0 -3.299345016479492 3.299345016479492 -3.299345016479492 -0.0 -1.9918276071548462 -1.9918276071548462 1.9918276071548462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.885916709899902 pbc="T T T" -Ca -0.22810474 -3.52744889 0.22810474 -0.00168481 0.00009984 -0.00018031 -Au -1.43175435 -1.43175340 -1.86759079 -0.00397167 -0.00078788 0.00058806 -Au -0.33197266 -0.33197173 0.33197266 0.00565648 0.00068807 -0.00040774 -3 -Lattice="2.6895334720611572 0.0 2.6895334720611572 2.6895334720611572 0.0 -2.6895334720611572 -2.6895334720611572 6.066854476928711 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.979368209838867 pbc="T T T" -Cs 0.00000000 4.04456902 0.00000000 -0.00178618 -0.00522795 -0.00278445 -Au 0.00000000 0.86608446 0.00000000 0.00271340 -0.53057301 0.00229903 -Au 2.68953347 1.15619886 0.00000000 -0.00092719 0.53580093 0.00048544 -3 -Lattice="-2.624011993408203 0.0 -2.624011993408203 -0.0 -3.710913896560669 -0.0 -1.7193536758422852 1.8554569482803345 4.343365669250488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.065415382385254 pbc="T T T" -Sb -2.02090669 0.00000000 2.02090669 0.01023977 0.00948174 0.00147868 -Au -2.31770420 -1.85545695 -0.30630767 0.05152056 -0.00083203 -0.05804752 -Au -0.00475542 0.00000000 0.00475542 -0.06176033 -0.00864971 0.05656882 -3 -Lattice="2.047764778137207 0.0 2.047764778137207 2.047764778137207 0.0 -2.047764778137207 -2.047764778137207 6.066544532775879 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.454788208007812 pbc="T T T" -Nb 0.00000000 4.04436302 0.00000000 0.01194723 -0.01619275 0.00689367 -Au 2.04776478 6.02015686 0.00000000 -0.00645669 0.28569329 -0.00295676 -Au 2.04776478 2.06856871 0.00000000 -0.00549053 -0.26950058 -0.00393691 -3 -Lattice="-2.336848258972168 0.0 -2.336848258972168 -0.0 -3.304694414138794 0.0 -1.779518961906433 1.652347207069397 4.116367340087891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.274436950683594 pbc="T T T" -Cr -1.96529520 0.00000000 1.96529520 0.00386275 0.00908418 0.00279453 -Au -2.17646670 -1.65234721 -0.16038156 -0.00200406 -0.00749257 0.00140791 -Au -4.09097195 -1.65234721 1.75412357 -0.00185866 -0.00159166 -0.00420249 -2 -Lattice="2.938476800918579 -9.230000159732299e-07 2.9384772777557373 2.9384772777557373 -2.938476800918579 -9.230000159732299e-07 3.9179794788360596 0.9795030951499939 -0.9795017242431641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.021577835083008 pbc="T T T" -Tb 0.00000000 0.00000000 0.00000000 -0.01116622 0.00077640 0.01458906 -Au 4.89746714 -0.97948736 0.97948736 0.01116620 -0.00077642 -0.01458907 -2 -Lattice="2.5638325214385986 -8.060000027398928e-07 2.563832998275757 2.563832998275757 -2.5638325214385986 -8.060000027398928e-07 3.4184439182281494 0.8546116948127747 -0.8546105027198792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.965906143188477 pbc="T T T" -P 0.00000000 0.00000000 0.00000000 0.00286344 -0.00341812 0.00504272 -Au 4.27305460 -0.85461080 0.85461080 -0.00286347 0.00341812 -0.00504272 -3 -Lattice="-2.4363558292388916 0.0 -2.4363558292388916 0.0 -3.445539951324463 -0.0 -2.057138204574585 1.7227699756622314 4.493494033813477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.703399658203125 pbc="T T T" -Mg -0.07789443 0.00000000 0.07789443 0.03288481 0.00050105 -0.03374694 -Mg -2.10564876 0.00000000 2.10564876 -0.03079083 0.00018705 0.02991488 -Au -2.30994964 -1.72276998 -0.12640631 -0.00209401 -0.00068811 0.00383207 -3 -Lattice="-2.0611541271209717 -0.0 -2.0611541271209717 2.0611541271209717 -2.0611541271209717 -0.0 -3.7760555744171143 -3.7760555744171143 3.7760555744171143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.857833862304688 pbc="T T T" -Zn -1.83032024 -3.89147329 1.83032024 0.00520250 0.00339569 -0.00580637 -Au -2.00890422 -2.00890350 -0.05224976 -0.02053505 -0.01860978 0.02014688 -Au -3.71289015 -3.71288919 3.71289015 0.01533256 0.01521411 -0.01434051 -2 -Lattice="2.301238536834717 0.0 2.301238536834717 2.301238536834717 0.0 -2.301238536834717 0.0 3.254441738128662 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.831074237823486 pbc="T T T" -Mg 2.30123782 1.62722087 0.00000000 0.00065941 -0.00332697 -0.00441757 -Au -0.00000065 0.00000000 0.00000000 -0.00065942 0.00332698 0.00441758 -2 -Lattice="2.5246193408966064 0.0 2.5246193408966064 2.5246193408966064 0.0 -2.5246193408966064 0.0 3.5704495906829834 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.122831344604492 pbc="T T T" -Nd 2.52461863 1.78522480 0.00000000 -0.00098859 -0.00390608 0.00182772 -Au -0.00000071 0.00000000 0.00000000 0.00098861 0.00390608 -0.00182775 -3 -Lattice="2.5593886375427246 0.0 2.5593886375427246 2.5593886375427246 -0.0 -2.5593886375427246 -2.5593886375427246 6.4723286628723145 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.703248023986816 pbc="T T T" -Ca 2.55938792 1.70902145 0.00000000 0.00222871 0.01828289 -0.00106519 -Ca -0.00000072 4.76330757 0.00000000 -0.00280832 -0.01742223 0.00381725 -Au -0.00000072 0.00000000 0.00000000 0.00057961 -0.00086065 -0.00275205 -3 -Lattice="2.4493021965026855 0.0 2.4493021965026855 2.4493021965026855 0.0 -2.4493021965026855 -2.4493021965026855 4.191059112548828 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.502728462219238 pbc="T T T" -Ga 0.00000000 2.79403996 0.00000000 0.00298490 0.00172417 0.00095321 -Au 0.00000000 -0.01831390 0.00000000 -0.00039720 -0.05206852 0.00195465 -Au 2.44930220 1.41533458 0.00000000 -0.00258770 0.05034436 -0.00290785 -3 -Lattice="2.237086057662964 0.0 2.237086057662964 2.237086057662964 0.0 -2.237086057662964 -2.237086057662964 10.32711410522461 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.078887939453125 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00151168 0.00214617 -0.00031158 -Kr 2.23708606 3.35363030 0.00000000 0.00008451 -0.03290038 0.00091256 -Kr 0.00000000 6.97348404 0.00000000 -0.00159618 0.03075423 -0.00060096 -2 -Lattice="2.8698832988739014 -9.020000106829684e-07 2.8698837757110596 2.8698837757110596 -2.8698832988739014 -9.020000106829684e-07 3.8265154361724854 0.9566327333450317 -0.9566313624382019" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.981697082519531 pbc="T T T" -Lu 0.00000000 0.00000000 0.00000000 0.00051670 0.00909811 -0.01422555 -Au 4.78314114 -0.95662576 0.95662576 -0.00051671 -0.00909812 0.01422556 -2 -Lattice="2.5087242126464844 -0.0 2.5087242126464844 2.5087242126464844 0.0 -2.5087242126464844 -0.0 3.5478696823120117 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.462056159973145 pbc="T T T" -Y 2.50872350 1.77393484 0.00000000 0.00011021 0.00226591 -0.00110695 -Au -0.00000071 0.00000000 0.00000000 -0.00011019 -0.00226592 0.00110696 -3 -Lattice="-3.356102705001831 -0.0 -3.356102705001831 3.356102705001831 -3.356102705001831 0.0 -1.7989696264266968 -1.7989696264266968 1.7989696264266968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.417401313781738 pbc="T T T" -Nd -0.08061279 -3.43671441 0.08061279 -0.00388113 -0.00801618 -0.00424555 -Au -1.41852987 -1.41852891 -1.93757272 0.00667760 0.00043653 0.00398361 -Au -0.29982868 -0.29982772 0.29982868 -0.00279650 0.00757965 0.00026194 -3 -Lattice="1.9799998998641968 0.0 1.9799998998641968 1.9799998998641968 0.0 -1.9799998998641968 -1.9799998998641968 6.946481227874756 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.888372421264648 pbc="T T T" -Au 0.00000000 0.07804246 0.00000000 0.00043882 -0.29910067 0.00086725 -Au 1.97999990 2.23745060 0.00000000 -0.00081770 0.29195037 0.00051886 -Se 0.00000000 4.63098717 0.00000000 0.00037886 0.00715030 -0.00138611 -3 -Lattice="-2.1041100025177 0.0 -2.1041100025177 2.1041100025177 -2.1041100025177 0.0 -4.097904682159424 -4.097904682159424 4.097904682159424" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.30259895324707 pbc="T T T" -Hg -2.06733799 -2.06733799 -0.03677135 0.00390867 0.00327331 -0.00161868 -Au -4.07671785 -4.07671785 4.07671833 -0.04591944 -0.04563554 0.04369288 -Au -2.05175257 -4.15586281 2.05175328 0.04201075 0.04236224 -0.04207420 -2 -Lattice="1.934220314025879 0.0 1.934220314025879 1.934220314025879 -1.934220314025879 -0.0 3.726796865463257 1.7925766706466675 -1.7925766706466675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.590046882629395 pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00206020 -0.00428103 -0.00105838 -Au 3.79761863 -0.07082180 0.07082180 -0.00206017 0.00428101 0.00105835 -3 -Lattice="-2.7103097438812256 -0.0 -2.7103097438812256 -0.0 -3.832951307296753 0.0 -1.944149374961853 1.9164756536483765 4.654458999633789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.107708930969238 pbc="T T T" -La -2.19953609 0.00000000 2.19953609 -0.02183130 0.01660426 0.01400330 -Au -2.43905568 -1.91647565 -0.27125421 0.01153541 -0.00603468 -0.00982538 -Au -4.67032623 -1.91647565 1.96001649 0.01029591 -0.01056959 -0.00417793 -1 -Lattice="-2.0377767086029053 -2.0377767086029053 -0.0 -2.0377767086029053 -0.0 -2.0377767086029053 -0.0 -2.0377767086029053 -2.0377767086029053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.9221959114074707 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -2 -Lattice="2.3524599075317383 -0.0 2.3524599075317383 2.3524599075317383 0.0 -2.3524599075317383 -0.0 3.326880693435669 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.999587059020996 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00058394 -0.00427632 0.00061063 -Cl 2.35245991 1.66344035 0.00000000 -0.00058392 0.00427631 -0.00061064 -2 -Lattice="2.2207581996917725 0.0 2.2207581996917725 2.2207581996917725 -0.0 -2.2207581996917725 0.0 3.6923320293426514 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.49949836730957 pbc="T T T" -Cd 2.22075772 1.84616625 0.00000000 0.00227158 -0.00170445 0.00113756 -Au -0.00000063 0.00000031 0.00000000 -0.00227156 0.00170445 -0.00113755 -3 -Lattice="2.2945163249969482 6.000000052353016e-09 2.2945163249969482 2.2945163249969482 6.000000052353016e-09 -2.2945163249969482 -2.2945163249969482 6.279830455780029 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.003362655639648 pbc="T T T" -In 2.29451561 1.88006902 0.00000000 0.00140047 -0.08582730 -0.00082572 -In -0.00000066 4.39976168 0.00000000 0.00230310 0.07963587 0.00097556 -Au -0.00000065 0.00000000 0.00000000 -0.00370358 0.00619143 -0.00014984 -2 -Lattice="2.0261707305908203 0.0 2.0261707305908203 2.0261707305908203 -2.0261707305908203 0.0 4.128376483917236 2.102205991744995 -2.102205991744995" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.195967674255371 pbc="T T T" -Nb 0.00000000 0.00000000 0.00000000 0.01358318 0.01816661 -0.01044438 -Au 4.09035921 0.03801766 -0.03801766 -0.01358316 -0.01816663 0.01044440 -2 -Lattice="2.915771961212158 -9.159999763141968e-07 2.9157724380493164 2.9157724380493164 -2.915771961212158 -9.159999763141968e-07 3.887697458267212 0.9719258546829224 -0.9719244837760925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.033308982849121 pbc="T T T" -Bi 4.85962009 -0.97192276 0.97192276 -0.00358436 0.00303816 -0.00337244 -Au -0.00000082 0.00000082 -0.00000082 0.00358436 -0.00303816 0.00337243 -2 -Lattice="2.488880157470703 0.0 2.488880157470703 2.488880157470703 -0.0 -2.488880157470703 -0.0 3.5198163986206055 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.9103169441223145 pbc="T T T" -Er 2.48887944 1.75990820 0.00000000 0.00169797 -0.00222820 0.00437703 -Au -0.00000070 0.00000000 0.00000000 -0.00169795 0.00222819 -0.00437702 -3 -Lattice="-1.9464031457901 -0.0 -1.9464031457901 0.0 -3.831808090209961 0.0 -2.01269793510437 1.9159040451049805 3.9591009616851807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.799830436706543 pbc="T T T" -Mn -1.99059844 -0.00000124 1.99060059 0.00158411 -0.00305531 -0.00518392 -Au -2.00681257 -1.91590536 0.06041152 0.04389041 -0.00163372 -0.04140501 -Au -3.92078757 -1.91590536 1.97438657 -0.04547458 0.00468903 0.04658902 -3 -Lattice="-2.0052480697631836 -0.0 -2.0052480697631836 -0.0 -2.835850238800049 0.0 -3.619488000869751 1.4179251194000244 5.624736309051514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.399439811706543 pbc="T T T" -As -3.08140755 0.00000000 3.08140755 0.00893741 0.00096908 -0.00166430 -Au -2.53498483 -1.41792512 0.52973676 -0.07388176 0.00060506 0.07077066 -Au -0.00834209 0.00000000 0.00834209 0.06494435 -0.00157413 -0.06910635 -2 -Lattice="1.9709633588790894 0.0 1.9709633588790894 1.9709633588790894 -1.9709633588790894 -0.0 3.916306257247925 1.945342779159546 -1.945342779159546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.662245750427246 pbc="T T T" -Rh 0.00000000 0.00000000 0.00000000 0.00015501 -0.00348855 -0.00209217 -Au 3.92911649 -0.01281032 0.01281032 -0.00015503 0.00348854 0.00209218 -3 -Lattice="-2.237741470336914 -0.0 -2.237741470336914 0.0 -3.164644479751587 -0.0 -6.154247283935547 1.5823222398757935 8.391988754272461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.0815467834472656 pbc="T T T" -Au -3.54324245 -1.58232224 1.30550182 0.00714377 -0.00467020 -0.00539732 -Kr -8.45378399 -1.58232224 6.21604347 -0.03343913 0.00218385 0.03191107 -Kr -4.78694820 0.00000000 4.78694916 0.02629539 0.00248638 -0.02651374 -3 -Lattice="-2.310554027557373 0.0 -2.310554027557373 -0.0 -3.2676193714141846 0.0 -3.3833353519439697 1.6338096857070923 5.693889141082764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.323612213134766 pbc="T T T" -Sn -0.18713255 0.00000000 0.18713255 0.01216684 -0.00342419 -0.01137591 -Sn -2.83860946 0.00000000 2.83860946 -0.01079338 -0.00309856 0.00989291 -Au -2.66814804 -1.63380969 0.35759395 -0.00137345 0.00652275 0.00148301 -3 -Lattice="2.7045376300811768 -0.0 2.7045376300811768 2.7045376300811768 -0.0 -2.7045376300811768 -2.7045376300811768 4.596131324768066 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.205265998840332 pbc="T T T" -Dy 2.70453668 1.37904024 0.00000000 0.00665479 0.00754602 -0.01164717 -Dy -0.00000076 3.21709371 0.00000000 0.00320978 -0.01414040 0.00202894 -Au 2.70453668 4.59613276 0.00000000 -0.00986458 0.00659438 0.00961822 -3 -Lattice="-2.1002678871154785 -0.0 -2.1002678871154785 0.0 -2.9702446460723877 -0.0 -2.145484447479248 1.4851223230361938 4.245752334594727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.67715835571289 pbc="T T T" -Cr -4.07382822 -1.48512232 1.97356105 0.19078226 -0.00484885 -0.18755300 -Cr -2.30233622 0.00000000 2.30233693 -0.18735859 -0.00614661 0.18553260 -Au -2.11533999 -1.48512232 0.01507289 -0.00342364 0.01099549 0.00202037 -2 -Lattice="2.5300023555755615 0.0 2.5300023555755615 2.5300023555755615 0.0 -2.5300023555755615 0.0 3.5779638290405273 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.060885429382324 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00429021 -0.00469947 0.00086631 -Au 2.53000236 1.78898191 0.00000000 -0.00429020 0.00469947 -0.00086631 -3 -Lattice="-2.8380658626556396 -0.0 -2.8380658626556396 2.8380658626556396 -2.8380658626556396 0.0 -2.708745241165161 -2.708745241165161 2.708745241165161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.919754028320312 pbc="T T T" -Te -0.85980803 -3.69787288 0.85980803 -0.00026066 0.00153151 0.00119547 -Au -1.82041645 -1.82041574 -1.01764929 0.00446300 0.00507595 -0.00214969 -Au -0.02852018 -0.02851938 0.02852018 -0.00420235 -0.00660745 0.00095423 -3 -Lattice="-2.4090487957000732 -0.0 -2.4090487957000732 -0.0 -3.406973123550415 0.0 -3.407486915588379 1.7034865617752075 5.816535472869873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.777900695800781 pbc="T T T" -Pb -2.95486498 -1.70348656 0.54581738 -0.03548104 -0.00286315 0.04002955 -Pb -5.60353041 -1.70348656 3.19448256 0.03866561 0.00054404 -0.03983926 -Au -3.07467341 0.00000000 3.07467437 -0.00318455 0.00231911 -0.00019028 -3 -Lattice="-1.8519964218139648 -0.0 -1.8519964218139648 -0.0 -2.6191210746765137 0.0 -2.9036364555358887 1.3095605373382568 4.7556328773498535" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.462827682495117 pbc="T T T" -Fe -4.60115814 -1.30956054 2.74916244 0.01318137 -0.00292092 -0.00770342 -Fe -2.70756316 0.00000000 2.70756364 -0.01306051 0.00067024 0.01231642 -Au -2.20254230 -1.30956054 0.35054648 -0.00012091 0.00225067 -0.00461298 -3 -Lattice="2.4777448177337646 -0.0 2.4777448177337646 2.4777448177337646 0.0 -2.4777448177337646 -2.4777448177337646 4.3446855545043945 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.132404327392578 pbc="T T T" -Sc 0.00000000 2.89645720 0.00000000 -0.00031929 0.00609882 -0.00031027 -Au 2.47774482 4.31770039 0.00000000 0.00276604 0.06175866 -0.00020687 -Au 2.47774482 1.47521436 0.00000000 -0.00244675 -0.06785746 0.00051714 -3 -Lattice="-1.9728628396987915 -0.0 -1.9728628396987915 1.9728628396987915 -1.9728628396987915 -0.0 -3.9369020462036133 -3.9369020462036133 3.9369020462036133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.841814041137695 pbc="T T T" -Pd -5.89299536 -3.92013335 1.94727099 0.01030855 0.00868963 -0.01098688 -Pd -1.98374915 -3.95661259 1.98375034 -0.01124631 -0.01022250 0.01018684 -Au -1.96992135 -1.96992195 -0.00294037 0.00093774 0.00153289 0.00080004 -3 -Lattice="-2.6087865829467773 0.0 -2.6087865829467773 -0.0 -3.689253807067871 0.0 -1.9247303009033203 1.8446269035339355 4.533516883850098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.497282028198242 pbc="T T T" -Sm -2.15274882 0.00000000 2.15274882 -0.00217297 0.01199597 -0.00360446 -Au -2.36549878 -1.84462690 -0.24328794 -0.00247966 -0.00467163 0.00711877 -Au -0.01526864 0.00000000 0.01526864 0.00465265 -0.00732432 -0.00351429 -2 -Lattice="2.732090473175049 0.0 2.732090473175049 2.732090473175049 -0.0 -2.732090473175049 0.0 3.8637595176696777 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.204744815826416 pbc="T T T" -K 2.73208976 1.93187976 0.00000000 0.00143234 -0.00195006 -0.00149815 -Au -0.00000077 0.00000000 0.00000000 -0.00143233 0.00195006 0.00149815 -3 -Lattice="1.971828818321228 0.0 1.971828818321228 1.971828818321228 0.0 -1.971828818321228 -1.971828818321228 5.817758083343506 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.480466842651367 pbc="T T T" -Tc 1.97182822 2.10375929 0.00000000 -0.00666838 -0.07145014 -0.00576445 -Tc -0.00000056 3.71399856 0.00000000 0.00069208 0.07916103 0.00153476 -Au -0.00000056 0.00000000 0.00000000 0.00597626 -0.00771090 0.00422966 -2 -Lattice="2.1399617195129395 -0.0 2.1399617195129395 2.1399617195129395 -2.1399617195129395 -0.0 5.490213871002197 3.3502519130706787 -3.3502519130706787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.9154624938964844 pbc="T T T" -Au 4.88506794 0.60514605 -0.60514605 0.00033568 -0.00285872 0.00132007 -Kr -0.00000051 0.00000101 -0.00000101 -0.00033563 0.00285870 -0.00132009 -3 -Lattice="-2.4736294746398926 0.0 -2.4736294746398926 0.0 -3.498241662979126 -0.0 -2.6329824924468994 1.749120831489563 5.106612205505371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.235458374023438 pbc="T T T" -Au -2.32760000 -1.74912083 -0.14602885 0.00799432 -0.00106043 -0.01221658 -Au -0.19914602 0.00000000 0.19914670 -0.00727142 -0.00584226 0.00441827 -I -2.57986426 0.00000000 2.57986498 -0.00072289 0.00690269 0.00779834 -3 -Lattice="-2.231518030166626 -0.0 -2.231518030166626 2.231518030166626 -2.231518030166626 -0.0 -3.462833881378174 -3.462833881378174 3.462833881378174" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.804380416870117 pbc="T T T" -Ga -0.02732516 -0.02732516 0.02732516 0.08365215 0.08722393 -0.08547909 -Ga -1.53739226 -3.76891017 1.53739226 -0.08334200 -0.08663726 0.08470212 -Au -1.89811766 -1.89811766 -0.33340028 -0.00031012 -0.00058667 0.00077697 -3 -Lattice="1.8990274667739868 -0.0 1.8990274667739868 1.8990274667739868 -0.0 -1.8990274667739868 -1.8990274667739868 7.788300037384033 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.7807979583740234 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00047147 0.02339385 0.00056119 -He 1.89902747 3.89116812 0.00000000 -0.00006517 0.00484162 -0.00028099 -He 0.00000000 3.89713192 0.00000000 -0.00040631 -0.02823545 -0.00028018 -3 -Lattice="-2.453817844390869 0.0 -2.453817844390869 0.0 -3.751452684402466 0.0 -1.4849450588226318 1.875726342201233 3.938762664794922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.434259414672852 pbc="T T T" -Al -0.01156324 0.00000001 0.01156325 0.22000450 -0.00004977 -0.21559818 -Al -1.79633927 0.00000001 1.79633927 -0.21622019 -0.00288293 0.21579233 -Au -2.13086009 -1.87572634 -0.32295763 -0.00378442 0.00293270 -0.00019420 -2 -Lattice="2.1296091079711914 -0.0 2.1296091079711914 2.1296091079711914 0.0 -2.1296091079711914 0.0 4.1258544921875 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.433806419372559 pbc="T T T" -Hg 0.00000000 0.00000000 0.00000000 0.00239696 0.00132472 0.00125918 -Au 2.12960911 2.06292725 0.00000000 -0.00239697 -0.00132472 -0.00125917 -3 -Lattice="2.050340414047241 -0.0 2.050340414047241 2.050340414047241 -0.0 -2.050340414047241 -2.050340414047241 5.570374965667725 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.58011531829834 pbc="T T T" -Si 2.05033970 1.88164854 0.00000000 -0.00296527 -0.08812523 -0.00321046 -Si -0.00000058 3.68872643 0.00000000 -0.00249476 0.08213824 0.00069074 -Au -0.00000058 0.00000000 0.00000000 0.00546003 0.00598703 0.00251971 -3 -Lattice="1.852016806602478 0.0 1.852016806602478 1.852016806602478 -0.0 -1.852016806602478 -1.852016806602478 5.415905952453613 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.460933685302734 pbc="T T T" -Fe 1.85201621 2.02380252 0.00000000 -0.00371942 0.00818513 0.00212806 -Fe -0.00000052 3.39210367 0.00000000 0.00228748 -0.00602704 -0.00069247 -Au 1.85201621 0.00000000 -1.85201681 0.00143200 -0.00215810 -0.00143558 -2 -Lattice="3.299032688140869 -1.0369999472459313e-06 3.2990334033966064 3.2990334033966064 -3.299032688140869 -1.0369999472459313e-06 4.398710250854492 1.0996778011322021 -1.099676251411438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.088365077972412 pbc="T T T" -K 0.00000000 0.00000000 0.00000000 -0.00130872 -0.00051180 -0.00079445 -Au 5.49838829 -1.09967804 1.09967804 0.00130872 0.00051180 0.00079445 -2 -Lattice="2.036177635192871 -0.0 2.036177635192871 2.036177635192871 -0.0 -2.036177635192871 0.0 2.879589796066284 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.539140701293945 pbc="T T T" -B 2.03617716 1.43979502 0.00000000 -0.01086729 -0.00185205 0.00194881 -Au -0.00000058 0.00000000 0.00000000 0.01086727 0.00185201 -0.00194883 -3 -Lattice="2.600973606109619 0.0 2.600973606109619 2.600973606109619 0.0 -2.600973606109619 -2.600973606109619 4.54725980758667 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.195244789123535 pbc="T T T" -Gd 0.00000000 3.03150630 0.00000000 0.00296905 0.01595624 -0.00413497 -Au 2.60097361 4.56482744 0.00000000 -0.00193172 0.05247352 0.00166174 -Au 2.60097361 1.49818528 0.00000000 -0.00103734 -0.06842977 0.00247324 -3 -Lattice="-1.956150770187378 0.0 -1.956150770187378 1.956150770187378 -1.956150770187378 0.0 -4.000590801239014 -4.000590801239014 4.000590801239014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.92362403869629 pbc="T T T" -Re -3.93174076 -3.93174076 3.93174076 -0.33535385 -0.33394846 0.32149225 -Re -2.08385992 -4.04001093 2.08385992 0.33521831 0.33364934 -0.33373702 -Au -1.98558044 -1.98558044 0.02942966 0.00013554 0.00029907 0.01224467 -3 -Lattice="2.362352132797241 0.0 2.362352132797241 2.362352132797241 0.0 -2.362352132797241 -2.362352132797241 5.113073348999023 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.205564498901367 pbc="T T T" -Pm 2.36235166 2.01408148 0.00000000 -0.00720795 -0.64572775 0.00033596 -Pm -0.00000067 3.09899187 0.00000000 0.00816989 0.69890642 0.00038527 -Au -0.00000067 0.00000000 0.00000000 -0.00096194 -0.05317868 -0.00072123 -2 -Lattice="2.023482084274292 -0.0 2.023482084274292 2.023482084274292 -2.023482084274292 0.0 4.072391986846924 2.0489096641540527 -2.0489096641540527" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.18991756439209 pbc="T T T" -Ag 0.00000000 0.00000000 0.00000000 -0.00236620 -0.00238766 0.00292138 -Au 4.05967808 0.01271379 -0.01271379 0.00236621 0.00238767 -0.00292137 -2 -Lattice="2.186138391494751 -0.0 2.186138391494751 2.186138391494751 0.0 -2.186138391494751 -0.0 3.703739881515503 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.48901081085205 pbc="T T T" -Ge 2.18613768 1.85186958 0.00000000 0.00151867 0.00204846 -0.00139778 -Au -0.00000062 3.70373940 0.00000000 -0.00151866 -0.00204846 0.00139778 -3 -Lattice="2.5266363620758057 -0.0 2.5266363620758057 2.5266363620758057 -0.0 -2.5266363620758057 -2.5266363620758057 5.297407627105713 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.226934432983398 pbc="T T T" -Au 0.00000000 0.29817823 0.00000000 0.00027301 0.08990695 -0.00588426 -Au 2.52663636 1.46762276 0.00000000 -0.00475103 -0.08990893 0.00413091 -I 0.00000000 3.53160429 0.00000000 0.00447801 0.00000199 0.00175336 -3 -Lattice="2.5776898860931396 -0.0 2.5776898860931396 2.5776898860931396 -0.0 -2.5776898860931396 -2.5776898860931396 4.493878364562988 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.674373626708984 pbc="T T T" -Yb 0.00000000 2.99591994 0.00000000 -0.01827675 0.01148284 0.00018579 -Au 2.57768989 4.49979782 0.00000000 0.01090773 -0.01672013 0.00122864 -Au 2.57768989 1.49204230 0.00000000 0.00736902 0.00523730 -0.00141443 -3 -Lattice="-2.9373297691345215 0.0 -2.9373297691345215 0.0 -4.154011249542236 -0.0 -4.369108200073242 2.077005624771118 7.306437969207764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.2065839767456055 pbc="T T T" -Rb -0.58782780 0.00000000 0.58782780 -0.07233837 0.00111697 0.07143357 -Rb -3.30402160 0.00000000 3.30402160 0.07241593 0.00145098 -0.07499271 -Au -3.41458941 -2.07700562 0.47725978 -0.00007757 -0.00256796 0.00355912 -3 -Lattice="2.6094563007354736 -0.0 2.6094563007354736 2.6094563007354736 -0.0 -2.6094563007354736 -2.6094563007354736 4.565637111663818 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.4996919631958 pbc="T T T" -Sm 0.00000000 3.04375696 0.00000000 -0.00296317 0.01342188 0.00101361 -Au 0.00000000 0.01839019 0.00000000 0.00459667 0.01382932 0.00127587 -Au 2.60945630 1.50348651 0.00000000 -0.00163352 -0.02725118 -0.00228949 -3 -Lattice="-2.4811034202575684 -0.0 -2.4811034202575684 2.4811034202575684 -2.4811034202575684 -0.0 -3.2697577476501465 -3.2697577476501465 3.2697577476501465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.244056701660156 pbc="T T T" -Sc -1.35280490 -3.83390784 1.35280490 0.00370012 0.01053609 -0.00124907 -Au -1.94407105 -1.94407034 -0.53703243 0.00403686 0.00178529 -0.00757311 -Au -3.24264216 -3.24264169 3.24264216 -0.00773699 -0.01232135 0.00882221 -3 -Lattice="-2.0256564617156982 0.0 -2.0256564617156982 -0.0 -3.9560630321502686 0.0 -1.9907134771347046 1.9780315160751343 4.016369819641113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.535088539123535 pbc="T T T" -Pd -2.00236106 0.00000000 2.00236106 -0.00000544 -0.00436216 -0.00176614 -Au -2.02336812 -1.97803152 -0.00228838 0.00005712 0.00204602 0.00087139 -Au -4.00701046 -1.97803152 1.98135424 -0.00005169 0.00231612 0.00089475 -3 -Lattice="2.4306459426879883 -0.0 2.4306459426879883 2.4306459426879883 -0.0 -2.4306459426879883 -2.4306459426879883 5.813560485839844 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.38515567779541 pbc="T T T" -Sb 2.43064523 1.74143994 0.00000000 -0.00017425 -0.06470457 0.00339201 -Sb -0.00000069 4.07212067 0.00000000 -0.00494151 0.07103980 0.00055536 -Au -0.00000069 0.00000000 0.00000000 0.00511575 -0.00633533 -0.00394737 -2 -Lattice="2.318009614944458 0.0 2.318009614944458 2.318009614944458 -0.0 -2.318009614944458 -0.0 3.9554684162139893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.079289436340332 pbc="T T T" -Sb 2.31800914 1.97773457 0.00000000 -0.00359393 0.00688785 0.00390869 -Au -0.00000066 0.00000035 0.00000000 0.00359392 -0.00688785 -0.00390868 -3 -Lattice="-2.1129367351531982 0.0 -2.1129367351531982 0.0 -2.988168954849243 -0.0 -2.8745739459991455 1.4940844774246216 4.987510681152344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.995134353637695 pbc="T T T" -Ti -4.97616243 -1.49408448 2.86322641 -0.03273522 0.00203371 0.03706268 -Ti -2.63204193 0.00000000 2.63204265 0.03748133 -0.00499065 -0.04447527 -Au -2.36681509 -1.49408448 0.25387928 -0.00474612 0.00295695 0.00741259 -2 -Lattice="2.03828501701355 -0.0 2.03828501701355 2.03828501701355 -2.03828501701355 -0.0 4.108940601348877 2.070655345916748 -2.070655345916748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.05378532409668 pbc="T T T" -Ta 6.14722443 2.07065535 -0.03237117 0.00792515 0.01497137 -0.01389263 -Au 4.09275389 0.01618515 -0.01618602 -0.00792513 -0.01497140 0.01389263 -3 -Lattice="-3.3841428756713867 0.0 -3.3841428756713867 3.3841428756713867 -3.3841428756713867 0.0 -4.8308000564575195 -4.8308000564575195 4.8308000564575195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.221884250640869 pbc="T T T" -Rb -0.48563251 -0.48563251 0.48563251 -0.23600282 -0.22185428 0.22990364 -Rb -1.60685265 -4.99099541 1.60685265 0.23171872 0.23042497 -0.22802672 -Au -2.73831391 -2.73831391 -0.64582884 0.00428410 -0.00857069 -0.00187691 -3 -Lattice="-2.0163159370422363 0.0 -2.0163159370422363 0.0 -4.005472660064697 -0.0 -2.004582405090332 2.0027363300323486 4.020898342132568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.592731475830078 pbc="T T T" -Pt -2.00849295 -0.00000094 2.00849295 0.00252785 -0.00086349 -0.00613169 -Au -2.02061725 -2.00273728 0.00430121 -0.01685739 -0.00018510 0.01895904 -Au -4.01268482 -2.00273728 1.99636877 0.01432956 0.00104859 -0.01282734 -3 -Lattice="-2.8460471630096436 0.0 -2.8460471630096436 2.8460471630096436 -2.8460471630096436 0.0 -3.666245222091675 -3.666245222091675 3.666245222091675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.570623397827148 pbc="T T T" -Tm -0.25705606 -0.25705606 0.25705606 -0.13935058 -0.14521687 0.15240474 -Tm -1.23842490 -4.08447218 1.23842490 0.15188664 0.14793003 -0.14601263 -Au -2.17076397 -2.17076397 -0.67528313 -0.01253605 -0.00271321 -0.00639210 -2 -Lattice="1.9617853164672852 -0.0 1.9617853164672852 1.9617853164672852 0.0 -1.9617853164672852 -0.0 3.9309918880462646 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.655559539794922 pbc="T T T" -Rh 1.96178472 1.96549535 0.00000000 0.00325011 -0.01385773 -0.00537819 -Au 1.96178472 -0.00000055 -1.96178532 -0.00325009 0.01385773 0.00537819 -3 -Lattice="-1.9395705461502075 -0.0 -1.9395705461502075 -0.0 -3.9011600017547607 0.0 -1.9641268253326416 1.9505800008773804 3.9036974906921387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.29396629333496 pbc="T T T" -Tc -3.86139226 -1.95058191 1.92182231 0.43041545 -0.00638487 -0.43754068 -Tc -1.99824619 -0.00000192 1.99824667 -0.43711954 0.00038242 0.43557355 -Au -1.94775581 -1.95058191 0.00818582 0.00670406 0.00600245 0.00196704 -2 -Lattice="2.1373486518859863 -0.0 2.1373486518859863 2.1373486518859863 -0.0 -2.1373486518859863 -0.0 3.022667407989502 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.034628868103027 pbc="T T T" -Mn 2.13734818 1.51133370 0.00000000 0.01218135 0.00133156 0.00009503 -Au -0.00000060 0.00000000 0.00000000 -0.01218131 -0.00133152 -0.00009502 -2 -Lattice="2.6631505489349365 -8.370000159629853e-07 2.6631507873535156 2.6631507873535156 -2.6631505489349365 -8.370000159629853e-07 3.5508675575256348 0.887717604637146 -0.8877162933349609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.52551555633545 pbc="T T T" -Ge 0.00000000 0.00000000 0.00000000 0.00265429 0.00108396 -0.00012212 -Au 4.43858433 -0.88771683 0.88771683 -0.00265428 -0.00108395 0.00012213 -2 -Lattice="2.0133209228515625 -0.0 2.0133209228515625 2.0133209228515625 0.0 -2.0133209228515625 -0.0 4.120996952056885 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.224637508392334 pbc="T T T" -Ag 2.01332021 2.06049871 0.00000000 -0.00041877 -0.00482199 0.00181736 -Au -0.00000057 0.00000029 0.00000000 0.00041879 0.00482199 -0.00181736 -3 -Lattice="2.051788091659546 -0.0 2.051788091659546 2.051788091659546 -0.0 -2.051788091659546 -2.051788091659546 4.972805976867676 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.321388244628906 pbc="T T T" -Be 0.00000000 3.31520391 0.00000000 0.00105073 -0.01447119 0.00388392 -Au 2.05178809 4.73223352 0.00000000 0.00130536 0.05603690 -0.00001933 -Au 2.05178809 1.89817429 0.00000000 -0.00235607 -0.04156574 -0.00386459 -3 -Lattice="-2.5241847038269043 0.0 -2.5241847038269043 2.5241847038269043 -2.5241847038269043 -0.0 -2.7467150688171387 -2.7467150688171387 2.7467150688171387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.909177780151367 pbc="T T T" -P -0.98974890 -3.51393294 0.98974890 -0.00433559 -0.01500253 -0.00430747 -Au -1.82809711 -1.82809639 -0.69608766 0.20773634 0.21825062 -0.19907191 -Au -2.67558551 -2.67558479 2.67558551 -0.20340076 -0.20324804 0.20337923 -3 -Lattice="-2.7389612197875977 0.0 -2.7389612197875977 2.7389612197875977 -2.7389612197875977 -0.0 -3.2138969898223877 -3.2138969898223877 3.2138969898223877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.401199340820312 pbc="T T T" -Sn -0.12389564 -0.12389564 0.12389564 -0.00834704 -0.00786176 0.00499182 -Sn -1.10571361 -3.84467483 1.10571361 0.00987154 0.00509191 -0.00622720 -Au -1.98428524 -1.98428524 -0.75467598 -0.00152447 0.00276982 0.00123538 -3 -Lattice="-1.8035035133361816 -0.0 -1.8035035133361816 1.8035035133361816 -1.8035035133361816 -0.0 -4.212498188018799 -4.212498188018799 4.212498188018799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.12177848815918 pbc="T T T" -Au -2.00533366 -2.00533366 0.20183071 -0.00108798 -0.00076127 0.00140899 -C -3.51041484 -3.51041484 3.51041532 0.00183208 0.00210941 0.00167458 -C -2.90924692 -4.71275043 2.90924764 -0.00074392 -0.00134800 -0.00308347 -3 -Lattice="-2.8400232791900635 0.0 -2.8400232791900635 2.8400232791900635 -2.8400232791900635 -0.0 -3.3435118198394775 -3.3435118198394775 3.3435118198394775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.707138061523438 pbc="T T T" -Tl -2.20573807 -2.20573807 -0.63428456 -0.01550312 -0.00608195 0.01023122 -Tl -3.19895148 -3.19895148 3.19895244 0.01230584 0.00987870 -0.01378956 -Au -1.28233314 -4.12235641 1.28233385 0.00319727 -0.00379676 0.00355834 -3 -Lattice="-3.3787171840667725 -0.0 -3.3787171840667725 3.3787171840667725 -3.3787171840667725 -0.0 -2.384061813354492 -2.384061813354492 2.384061813354492" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.89087200164795 pbc="T T T" -Ba -0.46313614 -3.84185243 0.46313614 -0.00213202 -0.00443691 -0.00281122 -Au -1.52358329 -1.52358234 -1.85513377 -0.00350935 0.00009484 0.00429774 -Au -3.77606130 -0.39734331 -2.98137283 0.00564137 0.00434207 -0.00148652 -3 -Lattice="1.8842945098876953 0.0 1.8842945098876953 1.8842945098876953 -0.0 -1.8842945098876953 -1.8842945098876953 6.641366958618164 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.148563385009766 pbc="T T T" -Mo 1.88429403 2.21144414 0.00000000 -0.00165505 0.69471151 -0.00709733 -Mo -0.00000053 4.42992640 0.00000000 0.00358357 -0.70993656 0.00167926 -Au 1.88429403 6.64136887 0.00000000 -0.00192857 0.01522502 0.00541806 -3 -Lattice="2.100324869155884 0.0 2.100324869155884 2.100324869155884 -0.0 -2.100324869155884 -2.100324869155884 4.51909875869751 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.6805419921875 pbc="T T T" -Cr 2.10032415 1.74958134 0.00000000 -0.00043511 0.26438591 -0.00667092 -Cr -0.00000059 2.76951981 0.00000000 0.00206126 -0.25340071 0.00119366 -Au 2.10032415 4.51909971 0.00000000 -0.00162622 -0.01098516 0.00547729 -3 -Lattice="1.8428444862365723 0.0 1.8428444862365723 1.8428444862365723 0.0 -1.8428444862365723 -1.8428444862365723 6.310389041900635 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.415809631347656 pbc="T T T" -V 1.84284401 2.15197706 0.00000000 -0.00260659 -0.20213643 -0.00466008 -V -0.00000052 4.15841198 0.00000000 0.00133665 0.20635605 0.00132233 -Au 1.84284401 0.00000000 -1.84284449 0.00126994 -0.00421967 0.00333774 -3 -Lattice="2.5896339416503906 0.0 2.5896339416503906 2.5896339416503906 -0.0 -2.5896339416503906 -2.5896339416503906 4.521155834197998 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.279314994812012 pbc="T T T" -Ho 0.00000000 3.01410389 0.00000000 -0.00591279 0.01330336 0.00362272 -Au 2.58963394 4.53476238 0.00000000 0.00154337 -0.09895039 -0.00052320 -Au 2.58963394 1.49344540 0.00000000 0.00436943 0.08564705 -0.00309952 -3 -Lattice="-2.4753501415252686 -0.0 -2.4753501415252686 0.0 -3.500673294067383 -0.0 -2.3873250484466553 1.7503366470336914 4.862675189971924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.573122024536133 pbc="T T T" -Pb -2.44600773 -1.75033665 -0.02934062 0.00051143 0.00187536 0.00773797 -Au -4.73596001 -1.75033665 2.26061177 0.00694092 0.00111355 -0.01424791 -Au -2.54338026 0.00000000 2.54338217 -0.00745236 -0.00298891 0.00650996 -3 -Lattice="2.226598024368286 0.0 2.226598024368286 2.226598024368286 0.0 -2.226598024368286 -2.226598024368286 6.163722038269043 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.555755615234375 pbc="T T T" -Te 0.00000000 4.10914850 0.00000000 -0.00006794 0.00495011 -0.00181346 -Au 0.00000000 0.13878582 0.00000000 0.00292079 -0.10085925 0.00062947 -Au 2.22659802 1.91578901 0.00000000 -0.00285289 0.09590914 0.00118397 -3 -Lattice="2.350052833557129 -0.0 2.350052833557129 2.350052833557129 0.0 -2.350052833557129 -2.350052833557129 4.371498107910156 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.88382339477539 pbc="T T T" -Al 0.00000000 2.91433120 0.00000000 0.00599467 -0.00853270 -0.00015768 -Au 2.35005283 4.28457499 0.00000000 -0.00261002 0.01090132 0.00317691 -Au 2.35005283 1.54408741 0.00000000 -0.00338464 -0.00236860 -0.00301923 -3 -Lattice="2.13238525390625 0.0 2.13238525390625 2.13238525390625 0.0 -2.13238525390625 -2.13238525390625 6.543032646179199 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.97337532043457 pbc="T T T" -Hg 2.13238478 6.45659208 0.00000000 0.00050643 -0.08867891 -0.00103084 -Hg 2.13238478 2.26745152 0.00000000 0.00259511 0.09649181 0.00211007 -Au -0.00000060 4.36202192 0.00000000 -0.00310153 -0.00781288 -0.00107924 -3 -Lattice="-2.008701801300049 0.0 -2.008701801300049 2.008701801300049 -2.008701801300049 0.0 -4.0521674156188965 -4.0521674156188965 4.0521674156188965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.044368743896484 pbc="T T T" -W -2.03187680 -4.04057789 2.03187680 0.00041054 -0.00092437 -0.00745720 -Au -2.04776192 -2.04776144 0.03906027 0.13158539 0.12989658 -0.12462881 -Au -2.01599169 -6.03339481 4.02469349 -0.13199598 -0.12897223 0.13208604 -2 -Lattice="2.272260904312134 -0.0 2.272260904312134 2.272260904312134 0.0 -2.272260904312134 0.0 3.2134628295898438 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.175382614135742 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00215176 -0.00228675 0.00343252 -S 2.27226090 1.60673141 0.00000000 0.00215177 0.00228676 -0.00343248 -3 -Lattice="-2.074594259262085 0.0 -2.074594259262085 2.074594259262085 -2.074594259262085 -0.0 -3.86971378326416 -3.86971378326416 3.86971378326416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.578453063964844 pbc="T T T" -Ti -3.84332180 -3.84332180 3.84332180 -0.04799656 -0.04337363 0.04266024 -Ti -1.91466987 -3.98926401 1.91466987 0.05077272 0.05159768 -0.05797006 -Au -1.98143601 -1.98143601 -0.09315815 -0.00277614 -0.00822407 0.01530980 -3 -Lattice="-2.5075597763061523 -0.0 -2.5075597763061523 2.5075597763061523 -2.5075597763061523 0.0 -3.768501043319702 -3.768501043319702 3.768501043319702" Properties=species:S:1:pos:R:3:forces:R:3 energy=29.628143310546875 pbc="T T T" -Ce 0.00272724 0.00272724 -0.00272724 0.14716557 0.14961341 -0.14996374 -Ce -1.67920887 -4.18676901 1.67920887 -0.14877349 -0.14849025 0.15559962 -Au -2.09202075 -2.09202075 -0.41553909 0.00160792 -0.00112316 -0.00563591 -3 -Lattice="-2.5551536083221436 -0.0 -2.5551536083221436 2.5551536083221436 -2.5551536083221436 0.0 -3.927431583404541 -3.927431583404541 3.927431583404541" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.67966365814209 pbc="T T T" -Lu -0.16892780 -0.16892780 0.16892780 -0.45411727 -0.45064771 0.44803983 -Lu -1.59764123 -4.15279484 1.59764123 0.45234832 0.45501447 -0.46576971 -Au -2.16086149 -2.16086149 -0.39429229 0.00176896 -0.00436672 0.01772987 -3 -Lattice="-1.9945027828216553 0.0 -1.9945027828216553 1.9945027828216553 -1.9945027828216553 0.0 -3.953303337097168 -3.953303337097168 3.953303337097168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.366182327270508 pbc="T T T" -V -1.97070205 -3.96520448 1.97070205 0.00583115 0.00821591 -0.00726426 -Au -2.04038477 -2.04038405 0.04588186 0.10218105 0.09939420 -0.09899975 -Au -1.90101945 -5.89002466 3.89552236 -0.10801221 -0.10761007 0.10626400 -3 -Lattice="-2.5550618171691895 -0.0 -2.5550618171691895 -0.0 -3.613389015197754 0.0 -1.8465497493743896 1.806694507598877 4.401611328125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.008028030395508 pbc="T T T" -Lu -2.08272004 0.00000000 2.08272004 -0.00015481 0.01389867 -0.00504134 -Au -2.32713819 -1.80669451 -0.22792353 0.06764135 -0.00555225 -0.06419538 -Au -4.39336348 -1.80669451 1.83830166 -0.06748654 -0.00834644 0.06923674 -2 -Lattice="1.9476386308670044 -0.0 1.9476386308670044 1.9476386308670044 0.0 -1.9476386308670044 0.0 3.9537267684936523 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.406371116638184 pbc="T T T" -Ru 1.94763803 1.97686303 0.00000000 0.00481502 -0.00869366 -0.00334851 -Au 1.94763803 -0.00000026 -1.94763863 -0.00481495 0.00869366 0.00334847 -2 -Lattice="2.096222400665283 0.0 2.096222400665283 2.096222400665283 -0.0 -2.096222400665283 0.0 3.7135767936706543 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.128195762634277 pbc="T T T" -Si 2.09622192 1.85678780 0.00000000 -0.00185216 -0.00683731 -0.00275913 -Au -0.00000059 -0.00000062 0.00000000 0.00185212 0.00683734 0.00275911 -3 -Lattice="1.9682042598724365 0.0 1.9682042598724365 1.9682042598724365 0.0 -1.9682042598724365 -1.9682042598724365 5.921658992767334 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.903514862060547 pbc="T T T" -Pd 1.96820378 2.00898886 0.00000000 -0.00181233 -0.03932445 -0.00013143 -Pd -0.00000056 3.91267014 0.00000000 -0.00033193 0.03098114 0.00002110 -Au -0.00000056 0.00000000 0.00000000 0.00214426 0.00834329 0.00011032 -3 -Lattice="-3.037729024887085 -0.0 -3.037729024887085 3.037729024887085 -3.037729024887085 -0.0 -2.9448277950286865 -2.9448277950286865 2.9448277950286865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.313108444213867 pbc="T T T" -Bi -2.13220835 -2.13220835 -0.90551966 -0.02588777 -0.01638511 0.02163459 -Bi -2.80680513 -2.80680513 2.80680609 0.02666979 0.03070679 -0.02474138 -Au -0.95064235 -3.98837137 0.95064318 -0.00078203 -0.01432168 0.00310681 -3 -Lattice="-3.309671401977539 0.0 -3.309671401977539 3.309671401977539 -3.309671401977539 0.0 -1.871238112449646 -1.871238112449646 1.871238112449646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.090652465820312 pbc="T T T" -Ho -0.14426814 -3.45393872 0.14426814 -0.01121099 0.00230454 0.00040546 -Au -1.41509688 -1.41509593 -1.89457452 0.00342479 -0.00789059 -0.00532370 -Au 2.99779868 -3.62154317 0.31187272 0.00778620 0.00558606 0.00491823 -3 -Lattice="-1.9841952323913574 0.0 -1.9841952323913574 1.9841952323913574 -1.9841952323913574 0.0 -3.5065977573394775 -3.5065977573394775 3.5065977573394775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.43898582458496 pbc="T T T" -Cr -3.34940886 -3.34940886 3.34940886 -0.42232713 -0.43215454 0.41899085 -Cr -1.83352232 -3.81771755 1.83352232 0.43633759 0.44614369 -0.43842405 -Au -1.83026433 -1.83026433 -0.15393093 -0.01401047 -0.01398911 0.01943319 -3 -Lattice="2.627608060836792 -0.0 2.627608060836792 2.627608060836792 0.0 -2.627608060836792 -2.627608060836792 4.995244026184082 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.285881996154785 pbc="T T T" -Sr 0.00000000 3.33016300 0.00000000 -0.00291517 -0.00020125 -0.00012275 -Au 0.00000000 0.19774280 0.00000000 0.00577129 -0.10819891 -0.00152358 -Au 2.62760806 1.46733904 0.00000000 -0.00285615 0.10840016 0.00164633 -2 -Lattice="1.951927900314331 -0.0 1.951927900314331 1.951927900314331 -1.951927900314331 0.0 3.976694345474243 2.024766445159912 -2.024766445159912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.14041519165039 pbc="T T T" -Tc 0.00000000 0.00000000 0.00000000 0.00559325 0.00348500 -0.01871247 -Au 3.94027495 0.03641926 -0.03641926 -0.00559324 -0.00348490 0.01871248 -3 -Lattice="-3.255044937133789 0.0 -3.255044937133789 3.255044937133789 -3.255044937133789 0.0 -2.793921709060669 -2.793921709060669 2.793921709060669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.979020118713379 pbc="T T T" -Rb -0.77760100 -4.03264475 0.77760100 -0.00071440 0.00147678 -0.00439163 -Au -1.55067003 -1.55066907 -1.70437479 0.00087198 -0.00030845 0.00421711 -Au -0.46565500 -0.46565408 0.46565500 -0.00015758 -0.00116833 0.00017452 -3 -Lattice="1.9940160512924194 -0.0 1.9940160512924194 1.9940160512924194 0.0 -1.9940160512924194 -1.9940160512924194 9.820610046386719 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.123401165008545 pbc="T T T" -Ar 0.00000000 6.54707432 0.00000000 0.00035996 0.02784375 0.00571541 -Au 0.00000000 0.59943342 0.00000000 -0.00200283 -0.10231580 0.00006788 -Au 1.99401605 2.67410541 0.00000000 0.00164285 0.07447203 -0.00578326 -2 -Lattice="2.455907106399536 0.0 2.455907106399536 2.455907106399536 -0.0 -2.455907106399536 -0.0 3.627331495285034 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.739224433898926 pbc="T T T" -Te 2.45590663 1.81366539 0.00000000 -0.00805955 0.00034806 -0.00149898 -Au -0.00000069 -0.00000035 0.00000000 0.00805950 -0.00034807 0.00149899 -2 -Lattice="2.9357385635375977 -0.0 2.9357385635375977 2.9357385635375977 -0.0 -2.9357385635375977 0.0 4.151761531829834 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.1351470947265625 pbc="T T T" -Cs 2.93573761 2.07588077 0.00000000 0.00375499 0.00035672 -0.00279475 -Au -0.00000083 0.00000000 0.00000000 -0.00375497 -0.00035672 0.00279475 -3 -Lattice="-2.1100871562957764 0.0 -2.1100871562957764 2.1100871562957764 -2.1100871562957764 0.0 -3.9903273582458496 -3.9903273582458496 3.9903273582458496" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.33171558380127 pbc="T T T" -Cd -1.95685601 -4.06694221 1.95685601 0.00516422 0.00415161 -0.00809565 -Au -2.03277040 -2.03276968 -0.07731667 0.04647419 0.04729806 -0.04595011 -Au -0.00070128 -2.11078763 -2.10938573 -0.05163842 -0.05144968 0.05404578 -3 -Lattice="-1.9248404502868652 -0.0 -1.9248404502868652 -0.0 -4.089560508728027 -0.0 -2.0764920711517334 2.0447802543640137 4.001332759857178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.382505416870117 pbc="T T T" -Re -2.02594137 0.00000000 2.02594137 -0.00914362 -0.00680473 -0.00468142 -Au -1.99701333 -2.04478025 0.07217299 0.00050455 0.00020779 0.01063910 -Au -3.97970986 -2.04478025 2.05486941 0.00863904 0.00659694 -0.00595772 -3 -Lattice="-2.172880172729492 0.0 -2.172880172729492 -0.0 -3.072885036468506 0.0 -2.9799399375915527 1.536442518234253 5.152820110321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.122191429138184 pbc="T T T" -Au -2.39554620 -1.53644252 0.22266811 0.06240442 0.00019028 -0.06508827 -Au -0.04635248 0.00000000 0.04635439 -0.06792837 -0.00648995 0.06572744 -Cl -2.71091938 0.00000000 2.71092129 0.00552392 0.00629970 -0.00063916 -3 -Lattice="-1.8854730129241943 -0.0 -1.8854730129241943 -0.0 -4.443741321563721 -0.0 -1.9636820554733276 2.2218706607818604 3.8491551876068115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.3783040046691895 pbc="T T T" -Au -1.86107719 -2.22187090 -0.02439535 -0.06046285 0.00770086 0.05635671 -Au -0.05046413 -0.00000027 0.05046467 0.04303377 0.00450239 -0.04797497 -He -1.93761170 -0.00000027 1.93761218 0.01742911 -0.01220325 -0.00838174 -3 -Lattice="2.6058504581451416 0.0 2.6058504581451416 2.6058504581451416 0.0 -2.6058504581451416 -2.6058504581451416 4.559891700744629 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.560738563537598 pbc="T T T" -Eu 0.00000000 3.03992867 0.00000000 0.00148031 0.01864669 0.00235944 -Au 0.00000000 0.02078721 0.00000000 0.00130006 -0.00814244 -0.00262654 -Au 2.60585046 1.49917829 0.00000000 -0.00278037 -0.01050425 0.00026710 -3 -Lattice="-2.1404290199279785 0.0 -2.1404290199279785 2.1404290199279785 -2.1404290199279785 0.0 -4.138269424438477 -4.138269424438477 4.138269424438477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.666335582733154 pbc="T T T" -Cd -0.03911364 -0.03911364 0.03911364 -0.04588828 -0.04466298 0.04373762 -Cd -2.00625730 -4.14668608 2.00625730 0.04910827 0.04911064 -0.05012724 -Au -2.09289980 -2.09289980 -0.04752907 -0.00322000 -0.00444768 0.00638963 -2 -Lattice="2.9726052284240723 -9.340000133306603e-07 2.9726057052612305 2.9726057052612305 -2.9726052284240723 -9.340000133306603e-07 3.963474750518799 0.9908700585365295 -0.9908686280250549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.211373329162598 pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 -0.00234460 -0.00001518 0.00566309 -Au 4.95434284 -0.99086809 0.99086809 0.00234459 0.00001519 -0.00566308 -3 -Lattice="2.600168228149414 0.0 2.600168228149414 2.600168228149414 0.0 -2.600168228149414 -2.600168228149414 4.53727388381958 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.8905029296875 pbc="T T T" -Ca 0.00000000 3.02484918 0.00000000 0.00006785 -0.00397604 -0.00072184 -Au 0.00000000 0.03538613 0.00000000 0.00310851 -0.04110936 -0.00116641 -Au 2.60016823 1.47703826 0.00000000 -0.00317637 0.04508537 0.00188825 -3 -Lattice="-1.9733246564865112 -0.0 -1.9733246564865112 0.0 -2.7930610179901123 -0.0 -3.0 1.3965305089950562 4.973324775695801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.715285301208496 pbc="T T T" -Co -2.65777516 0.00000078 2.65777516 0.01013602 -0.00714145 -0.00137911 -Au -2.41249895 -1.39652979 0.43917444 -0.10202710 0.00022815 0.09893629 -Au -4.87637615 -1.39652979 2.90305161 0.09189115 0.00691324 -0.09755725 -2 -Lattice="2.33663272857666 -0.0 2.33663272857666 2.33663272857666 0.0 -2.33663272857666 -0.0 3.661304473876953 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.084779262542725 pbc="T T T" -In 2.33663201 1.83065152 0.00000000 0.00407083 -0.00579506 0.00246012 -Au -0.00000066 -0.00000067 0.00000000 -0.00407082 0.00579505 -0.00246013 -2 -Lattice="2.1709253787994385 -0.0 2.1709253787994385 2.1709253787994385 -2.1709253787994385 0.0 3.7823266983032227 1.6114014387130737 -1.6114014387130737" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.528563499450684 pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 0.00052185 -0.00294794 0.00282388 -Au 4.06208849 -0.27976194 0.27976194 -0.00052183 0.00294793 -0.00282388 -3 -Lattice="-1.9699339866638184 -0.0 -1.9699339866638184 0.0 -3.9521467685699463 -0.0 -2.0215446949005127 1.9760733842849731 3.991478681564331" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.495243072509766 pbc="T T T" -Pt -3.97664261 -1.97607315 2.00670934 0.04881289 -0.00224904 -0.05290025 -Pt -2.01917553 0.00000028 2.01917648 -0.04509150 -0.00167934 0.04468058 -Au -1.98713672 -1.97607315 0.01720360 -0.00372139 0.00392837 0.00821968 -2 -Lattice="2.926983118057251 -9.19999990856013e-07 2.926983594894409 2.926983594894409 -2.926983118057251 -9.19999990856013e-07 3.902653217315674 0.9756705164909363 -0.9756691455841064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.186249732971191 pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 0.00066698 0.00049102 0.00026490 -Au 4.87831020 -0.97565681 0.97565681 -0.00066698 -0.00049102 -0.00026490 -3 -Lattice="2.3079941272735596 -0.0 2.3079941272735596 2.3079941272735596 -0.0 -2.3079941272735596 -2.3079941272735596 4.197916507720947 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.710405349731445 pbc="T T T" -Mn 0.00000000 2.79861021 0.00000000 0.00437593 0.00170603 0.00577013 -Au 2.30799413 4.14924145 0.00000000 -0.00211275 0.00157832 -0.00105356 -Au 2.30799413 1.44797921 0.00000000 -0.00226319 -0.00328431 -0.00471657 -3 -Lattice="-2.5286054611206055 0.0 -2.5286054611206055 -0.0 -3.575756311416626 0.0 -2.8645591735839844 1.787878155708313 5.39316463470459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.93312931060791 pbc="T T T" -Tm -0.21811923 0.00000000 0.21811923 0.12450951 0.00004400 -0.12012841 -Tm -2.53445601 0.00000000 2.53445601 -0.11764622 0.00558275 0.11335845 -Au -2.64059043 -1.78787816 0.11198495 -0.00686331 -0.00562676 0.00677000 -3 -Lattice="-2.8059287071228027 0.0 -2.8059287071228027 0.0 -3.968184232711792 0.0 -4.064437389373779 1.984092116355896 6.870366096496582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.162568092346191 pbc="T T T" -K -0.49970901 0.00000000 0.49970901 -0.12329304 -0.00171209 0.12410708 -K -3.14522529 0.00000000 3.14522529 0.12423617 0.00083411 -0.12500642 -Au -3.22543144 -1.98409212 0.41950279 -0.00094307 0.00087797 0.00089934 -3 -Lattice="2.436359167098999 0.0 2.436359167098999 2.436359167098999 0.0 -2.436359167098999 -2.436359167098999 4.631933212280273 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.70378589630127 pbc="T T T" -Mg 2.43635845 1.43383646 0.00000000 0.00134432 0.04414052 -0.00130277 -Mg -0.00000069 3.19809961 0.00000000 0.00111806 -0.04473200 -0.00273954 -Au 2.43635845 4.63193464 0.00000000 -0.00246238 0.00059144 0.00404231 -3 -Lattice="-2.5328893661499023 -0.0 -2.5328893661499023 0.0 -3.5820438861846924 -0.0 -2.1757967472076416 1.7910219430923462 4.708685874938965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.917202949523926 pbc="T T T" -Bi -2.41385841 -1.79102194 -0.11903021 -0.00062316 -0.00091002 0.00316554 -Au -4.60491800 -1.79102194 2.07202935 -0.00552025 0.00508924 0.00395691 -Au -2.39859581 0.00000000 2.39859653 0.00614342 -0.00417922 -0.00712245 -3 -Lattice="-3.335930824279785 -0.0 -3.335930824279785 3.335930824279785 -3.335930824279785 -0.0 -1.822853922843933 -1.822853922843933 1.822853922843933" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.109986305236816 pbc="T T T" -Gd -0.10325919 -3.43918896 0.10325919 -0.00437684 0.00360617 0.00005020 -Au -1.41578722 -1.41578627 -1.92014349 0.00361186 -0.00574163 -0.00111844 -Au -0.30380794 -0.30380699 0.30380794 0.00076495 0.00213547 0.00106822 -3 -Lattice="-2.7471566200256348 0.0 -2.7471566200256348 -0.0 -3.8840513229370117 0.0 -1.7562323808670044 1.9420256614685059 4.50338888168335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.456562042236328 pbc="T T T" -Tb -0.13689949 0.00000000 0.13689949 -0.02982610 -0.00591499 0.02116103 -Tb -1.94964147 0.00000000 1.94964147 0.01866992 0.00518433 -0.02712829 -Au -2.41684866 -1.94202566 -0.33030781 0.01115617 0.00073065 0.00596729 -3 -Lattice="-2.050340175628662 0.0 -2.050340175628662 -0.0 -2.8996188640594482 0.0 -2.4962832927703857 1.4498094320297241 4.546623229980469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.319540023803711 pbc="T T T" -Be -2.34763455 0.00000000 2.34763646 -0.00122194 -0.00513286 0.00652654 -Au -2.36987543 -1.44980943 0.31953734 0.04141336 0.00417393 -0.04122382 -Au -4.37573385 -1.44980943 2.32539535 -0.04019145 0.00095893 0.03469725 -3 -Lattice="-2.1103808879852295 -0.0 -2.1103808879852295 0.0 -4.115152359008789 -0.0 -2.05935001373291 2.0575761795043945 4.169731140136719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.319007873535156 pbc="T T T" -Hg -2.09337044 -2.05757713 -0.01700992 0.00312340 0.00582324 0.00016211 -Au -4.15887594 -2.05757713 2.04849577 0.03804925 -0.00300709 -0.03960273 -Au -2.08721495 -0.00000110 2.08721542 -0.04117266 -0.00281615 0.03944060 -3 -Lattice="-2.060776948928833 1.799999971296984e-08 -2.060776948928833 3.099999901223782e-08 -2.8840534687042236 -4.999999969612645e-09 -2.9082565307617188 1.4420268535614014 4.969033718109131" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.580615043640137 pbc="T T T" -Si -4.95109224 -1.44202423 2.89031601 -0.06054273 -0.00354842 0.05870393 -Si -2.64370418 0.00000263 2.64370489 0.06033048 -0.00326317 -0.06525823 -Au -2.34327006 -1.44202423 0.28249386 0.00021227 0.00681157 0.00655438 -3 -Lattice="2.0656609535217285 0.0 2.0656609535217285 2.0656609535217285 0.0 -2.0656609535217285 -2.0656609535217285 10.71670150756836 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.084054946899414 pbc="T T T" -Ar 2.06566024 3.59709835 0.00000000 -0.00139359 0.00751716 0.00135702 -Ar -0.00000058 7.11960316 0.00000000 0.00098176 -0.00192352 0.00111141 -Au -0.00000058 0.00000000 0.00000000 0.00041181 -0.00559363 -0.00246841 -3 -Lattice="-2.6130168437957764 -0.0 -2.6130168437957764 -0.0 -3.6952884197235107 -0.0 -1.9276260137557983 1.8476442098617554 4.540642738342285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.177450180053711 pbc="T T T" -Pm -2.15608835 0.00000000 2.15609097 -0.00285442 -0.00044026 -0.00737712 -Au -2.36905956 -1.84764421 -0.24395464 0.05229831 0.00136975 -0.04798096 -Au -4.55613422 -1.84764421 1.94311976 -0.04944390 -0.00092948 0.05535809 -2 -Lattice="3.271778106689453 -1.0280000424245372e-06 3.2717785835266113 3.2717785835266113 -3.271778106689453 -1.0280000424245372e-06 4.3623528480529785 1.0905752182006836 -1.0905736684799194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.387950897216797 pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 0.00617950 -0.00424353 -0.00256449 -Au 5.45295477 -1.09060204 1.09060204 -0.00617950 0.00424353 0.00256449 -3 -Lattice="1.891717791557312 0.0 1.891717791557312 1.891717791557312 0.0 -1.891717791557312 -1.891717791557312 5.333755970001221 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.905153274536133 pbc="T T T" -Mn 1.89171731 2.04702544 0.00000000 0.00090327 -0.45209876 -0.00494424 -Mn -0.00000054 3.28673077 0.00000000 -0.00080574 0.45645112 -0.00079397 -Au -0.00000054 0.00000000 0.00000000 -0.00009751 -0.00435230 0.00573823 -2 -Lattice="2.6524436473846436 0.0 2.6524436473846436 2.6524436473846436 -0.0 -2.6524436473846436 -0.0 3.751121759414673 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.026910305023193 pbc="T T T" -Sr 2.65244293 1.87556088 0.00000000 0.00474202 -0.00209490 -0.00009447 -Au -0.00000075 0.00000000 0.00000000 -0.00474200 0.00209489 0.00009446 -3 -Lattice="2.1496264934539795 -0.0 2.1496264934539795 2.1496264934539795 0.0 -2.1496264934539795 -2.1496264934539795 4.296702861785889 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.823158264160156 pbc="T T T" -Cu 2.14962578 1.52987409 0.00000000 0.00055085 0.01074559 -0.00133467 -Cu -0.00000061 2.76682901 0.00000000 0.00294060 -0.01130817 0.00047018 -Au -0.00000061 0.00000000 0.00000000 -0.00349147 0.00056257 0.00086451 -3 -Lattice="-2.3918139934539795 -0.0 -2.3918139934539795 2.3918139934539795 -2.3918139934539795 -0.0 -1.6290481090545654 -1.6290481090545654 1.6290481090545654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.372950553894043 pbc="T T T" -H -0.54301596 -0.54301596 0.54301596 0.01140395 -0.00646778 0.00949093 -H 0.25425538 -2.13755846 -0.25425538 -0.00066204 0.00070974 0.00657171 -Au -1.34028721 -1.34028721 -1.05152667 -0.01074192 0.00575809 -0.01606262 -3 -Lattice="-2.1416664123535156 -0.0 -2.1416664123535156 2.1416664123535156 -2.1416664123535156 0.0 -3.618276357650757 -3.618276357650757 3.618276357650757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.657041549682617 pbc="T T T" -Al -1.69829500 -3.83996081 1.69829500 0.00534328 0.00097623 -0.00206830 -Au -1.99963295 -1.99963236 -0.14203355 0.01778873 0.02275168 -0.02043377 -Au -3.53862357 -3.53862309 3.53862357 -0.02313206 -0.02372791 0.02250206 -2 -Lattice="2.1832540035247803 -0.0 2.1832540035247803 2.1832540035247803 -0.0 -2.1832540035247803 0.0 3.202045202255249 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.9863128662109375 pbc="T T T" -Zn 2.18325329 1.60102236 0.00000000 0.00903181 0.00185844 0.00014307 -Au -0.00000062 -0.00000027 0.00000000 -0.00903181 -0.00185845 -0.00014307 -3 -Lattice="1.9826914072036743 0.0 1.9826914072036743 1.9826914072036743 0.0 -1.9826914072036743 -1.9826914072036743 6.564187526702881 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.56297492980957 pbc="T T T" -Ta 1.98269093 2.16521382 0.00000000 0.00302188 -0.26637962 -0.00710106 -Ta -0.00000056 4.39898109 0.00000000 -0.00180730 0.27203786 0.00005761 -Au 1.98269093 0.00000371 1.98269141 -0.00121456 -0.00565822 0.00704344 -3 -Lattice="-2.1182496547698975 -0.0 -2.1182496547698975 2.1182496547698975 -2.1182496547698975 -0.0 -4.503851890563965 -4.503851890563965 4.503851890563965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.328701972961426 pbc="T T T" -K -2.29648614 -4.41473484 2.29648614 0.00166313 -0.00342759 -0.00098048 -Au -2.14355445 -2.14355350 0.02530472 0.00434633 0.00626379 -0.00366752 -Au -0.06381540 -0.06381450 0.06381540 -0.00600946 -0.00283623 0.00464794 -3 -Lattice="-2.0313289165496826 0.0 -2.0313289165496826 2.0313289165496826 -2.0313289165496826 0.0 -4.309529781341553 -4.309529781341553 4.309529781341553" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.383989334106445 pbc="T T T" -Na -2.19590998 -4.22723866 2.19590998 -0.00312169 -0.00500158 0.00279077 -Au -2.11853194 -2.11853147 0.08720299 -0.01545964 -0.01421953 0.01620157 -Au -4.30461740 -6.33594561 2.27328825 0.01858133 0.01922110 -0.01899235 -2 -Lattice="2.497056245803833 -0.0 2.497056245803833 2.497056245803833 -0.0 -2.497056245803833 0.0 3.5313820838928223 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.307948112487793 pbc="T T T" -Dy 2.49705553 1.76569104 0.00000000 0.00494954 0.00475739 -0.00857284 -Au -0.00000071 0.00000000 0.00000000 -0.00494955 -0.00475740 0.00857285 -3 -Lattice="2.014261484146118 0.0 2.014261484146118 2.014261484146118 -0.0 -2.014261484146118 -2.014261484146118 6.20466423034668 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.16752815246582 pbc="T T T" -Ag 0.00000000 4.13644218 0.00000000 -0.00070147 -0.00045127 0.00149542 -Au 2.01426148 6.19076729 0.00000000 0.00137543 0.03605425 -0.00047011 -Au 2.01426148 2.08211708 0.00000000 -0.00067397 -0.03560299 -0.00102531 -3 -Lattice="2.3471271991729736 -0.0 2.3471271991729736 2.3471271991729736 0.0 -2.3471271991729736 -2.3471271991729736 6.6225199699401855 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.294692516326904 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00376350 0.00491564 0.00076342 -Br 2.34712720 1.73513341 0.00000000 -0.00133291 -0.10532922 -0.00168801 -Br 0.00000000 4.88738680 0.00000000 0.00509641 0.10041356 0.00092459 -2 -Lattice="2.988260269165039 -9.390000172970758e-07 2.9882607460021973 2.9882607460021973 -2.988260269165039 -9.390000172970758e-07 3.984389305114746 0.9961293339729309 -0.9961279034614563" Properties=species:S:1:pos:R:3:forces:R:3 energy=12.008400917053223 pbc="T T T" -Ce 0.00000000 0.00000000 0.00000000 -0.00490019 0.01026619 0.00306279 -Au 4.98045540 -0.99606597 0.99606597 0.00490017 -0.01026619 -0.00306279 -3 -Lattice="-2.4434640407562256 -0.0 -2.4434640407562256 0.0 -3.455535650253296 -0.0 -1.7529958486557007 1.727767825126648 4.196459770202637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.503650665283203 pbc="T T T" -Ga -1.98315191 0.00000000 1.98315191 0.00349071 0.00172302 0.00200050 -Au -2.23017216 -1.72776783 -0.21329176 -0.02598641 0.00169782 0.02393929 -Au 0.01686428 0.00000000 -0.01686428 0.02249569 -0.00342084 -0.02593981 -3 -Lattice="-1.8986904621124268 -0.0 -1.8986904621124268 1.8986904621124268 -1.8986904621124268 0.0 -3.566911220550537 -3.566911220550537 3.566911220550537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.543108940124512 pbc="T T T" -Ni -3.49627423 -3.49627423 3.49627423 -0.04603678 -0.04959436 0.04535131 -Ni -1.81568122 -3.71437168 1.81568122 0.04437904 0.04609458 -0.04534492 -Au -1.82186735 -1.82186735 -0.07682313 0.00165772 0.00349981 -0.00000644 -2 -Lattice="2.4589433670043945 -0.0 2.4589433670043945 2.4589433670043945 0.0 -2.4589433670043945 0.0 3.477473735809326 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.418482780456543 pbc="T T T" -Lu 2.45894289 1.73873687 0.00000000 0.00246258 0.00718173 -0.01831504 -Au -0.00000070 0.00000000 0.00000000 -0.00246261 -0.00718172 0.01831504 -3 -Lattice="1.9889037609100342 -0.0 1.9889037609100342 1.9889037609100342 -0.0 -1.9889037609100342 -1.9889037609100342 5.7294440269470215 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.432022094726562 pbc="T T T" -Cu 0.00000000 3.81962872 0.00000000 0.00098424 -0.00128742 0.00050455 -Au 1.98890376 5.60063314 0.00000000 -0.00022701 0.05999156 0.00007896 -Au 1.98890376 2.03862453 0.00000000 -0.00075723 -0.05870413 -0.00058351 -3 -Lattice="-1.9423596858978271 0.0 -1.9423596858978271 1.9423596858978271 -1.9423596858978271 0.0 -3.9719152450561523 -3.9719152450561523 3.9719152450561523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.421403884887695 pbc="T T T" -Tc -3.89284825 -5.83520746 1.95048916 0.10690660 0.11382644 -0.11269500 -Tc -2.07955766 -4.02191687 2.07955813 -0.10455984 -0.10806637 0.10106572 -Au -1.97142518 -1.97142470 0.02906610 -0.00234674 -0.00576007 0.01162928 -3 -Lattice="-2.6490559577941895 -0.0 -2.6490559577941895 -0.0 -3.7461965084075928 0.0 -1.9263986349105835 1.8730982542037964 4.5754547119140625" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.3690080642700195 pbc="T T T" -Ce -2.16728497 0.00000000 2.16728497 -0.00531923 0.00507811 0.00794524 -Au -2.39481592 -1.87309825 -0.25424004 0.11492595 -0.00219401 -0.11293404 -Au -0.01335526 0.00000000 0.01335526 -0.10960668 -0.00288409 0.10498878 -3 -Lattice="-2.5098929405212402 0.0 -2.5098929405212402 0.0 -3.5495214462280273 -0.0 -1.6714508533477783 1.7747607231140137 4.181344032287598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.502030372619629 pbc="T T T" -Ge -1.95093238 0.00000000 1.95093238 0.01304523 0.00321846 -0.00541890 -Au -2.22735691 -1.77476072 -0.28253603 0.01346609 0.00219913 -0.01689308 -Au -0.00305700 0.00000000 0.00305700 -0.02651132 -0.00541758 0.02231197 -3 -Lattice="-1.9848766326904297 -0.0 -1.9848766326904297 1.9848766326904297 -1.9848766326904297 0.0 -4.033339977264404 -4.033339977264404 4.033339977264404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.070072174072266 pbc="T T T" -Re -2.02726746 -4.01214361 2.02726746 0.00266945 -0.00045412 -0.01355323 -Au -2.03772879 -2.03772831 0.05285219 0.27721578 0.27842599 -0.26703790 -Au -2.01680613 -5.98655891 4.00168276 -0.27988523 -0.27797192 0.28059125 -3 -Lattice="-1.973357915878296 -0.0 -1.973357915878296 0.0 -3.7851879596710205 -0.0 -1.9949517250061035 1.8925939798355103 3.9683096408843994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.15315055847168 pbc="T T T" -Os -3.88739896 -1.89259458 1.91404164 -0.06306852 -0.00904618 0.03875365 -Os -2.06866407 -0.00000056 2.06866455 0.05151674 0.00115187 -0.04620346 -Au -1.98055565 -1.89259458 0.00719822 0.01155192 0.00789433 0.00744985 -3 -Lattice="-2.476595163345337 0.0 -2.476595163345337 2.476595163345337 -2.476595163345337 -0.0 -3.6679341793060303 -3.6679341793060303 3.6679341793060303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.959429740905762 pbc="T T T" -In -0.09303236 -0.09303236 0.09303236 0.05438319 0.05753622 -0.05667237 -In -1.52672529 -4.00332069 1.52672529 -0.04949047 -0.05262110 0.05621520 -Au -2.04817653 -2.04817653 -0.42841870 -0.00489272 -0.00491512 0.00045718 -3 -Lattice="-3.1272501945495605 -0.0 -3.1272501945495605 3.1272501945495605 -3.1272501945495605 0.0 -4.0568342208862305 -4.0568342208862305 4.0568342208862305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.00663948059082 pbc="T T T" -Sr -0.36690697 -0.36690697 0.36690697 0.78254217 0.80212146 -0.78907406 -Sr -1.29523087 -4.42248106 1.29523087 -0.78315371 -0.80466092 0.79085040 -Au -2.39469409 -2.39469409 -0.73255622 0.00061147 0.00253946 -0.00177625 -2 -Lattice="2.9359166622161865 -0.0 2.9359166622161865 2.9359166622161865 -2.9359166622161865 0.0 3.9255332946777344 0.9896167516708374 -0.9896167516708374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.151731014251709 pbc="T T T" -Au 4.89868212 -0.97314900 0.97314900 -0.00141841 -0.00621166 -0.00206375 -I -0.00000117 0.00000090 -0.00000090 0.00141840 0.00621165 0.00206374 -2 -Lattice="2.9249279499053955 -9.190000014314137e-07 2.9249284267425537 2.9249284267425537 -2.9249279499053955 -9.190000014314137e-07 3.899874687194824 0.9749472141265869 -0.9749458432197571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.5377678871154785 pbc="T T T" -Er 0.00000000 0.00000000 0.00000000 0.00010535 -0.00580907 0.00072020 -Au 4.87486553 -0.97499079 0.97499079 -0.00010534 0.00580907 -0.00072022 -3 -Lattice="-2.0122079849243164 0.0 -2.0122079849243164 2.0122079849243164 -2.0122079849243164 0.0 -3.97499680519104 -3.97499680519104 3.97499680519104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.40751838684082 pbc="T T T" -Pd -1.97926259 -3.99146986 1.97926259 -0.00062608 -0.00237716 -0.00125318 -Au -2.01711488 -2.01711416 0.00490696 0.00363759 0.00446266 -0.00174518 -Au -3.95361805 -3.95361757 3.95361805 -0.00301152 -0.00208550 0.00299837 -3 -Lattice="2.5338783264160156 -0.0 2.5338783264160156 2.5338783264160156 -0.0 -2.5338783264160156 -2.5338783264160156 4.86530876159668 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.919753074645996 pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 0.00452867 -0.00287386 -0.00345250 -Au 2.53387833 1.76892281 0.00000000 0.00205814 -0.00481630 0.00217000 -Au 0.00000000 3.09638619 0.00000000 -0.00658682 0.00769018 0.00128250 -3 -Lattice="-2.475543260574341 -0.0 -2.475543260574341 2.475543260574341 -2.475543260574341 -0.0 -3.027141809463501 -3.027141809463501 3.027141809463501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.224915504455566 pbc="T T T" -Ge -2.51392889 -0.03838627 -2.43715596 0.04705121 0.05238062 -0.04973295 -Ge -1.15452683 -3.63007069 1.15452862 -0.04703169 -0.04889800 0.05170441 -Au -1.83422780 -1.83422852 -0.64131373 -0.00001949 -0.00348262 -0.00197148 -3 -Lattice="-2.0152928829193115 -0.0 -2.0152928829193115 2.0152928829193115 -2.0152928829193115 0.0 -3.7300994396209717 -3.7300994396209717 3.7300994396209717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.387628078460693 pbc="T T T" -Zn -1.69054818 -5.72113276 3.70584059 -0.01271285 -0.01424449 0.01319414 -Zn -1.83922875 -3.85452056 1.83922815 0.02124297 0.02020837 -0.02176106 -Au -1.91513169 -1.91513050 -0.10016185 -0.00853013 -0.00596390 0.00856692 -3 -Lattice="2.1464312076568604 0.0 2.1464312076568604 2.1464312076568604 -0.0 -2.1464312076568604 -2.1464312076568604 5.662863731384277 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.718256950378418 pbc="T T T" -Ga 2.14643049 1.81398773 0.00000000 0.00032628 0.03888395 -0.00257152 -Ga -0.00000061 3.84887600 0.00000000 0.00151048 -0.03916693 0.00209681 -Au -0.00000061 0.00000000 0.00000000 -0.00183677 0.00028295 0.00047471 -3 -Lattice="2.6117241382598877 -0.0 2.6117241382598877 2.6117241382598877 0.0 -2.6117241382598877 -2.6117241382598877 4.577836990356445 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.178826332092285 pbc="T T T" -Pm 0.00000000 3.05189204 0.00000000 -0.00136692 -0.00107424 -0.00521818 -Au 2.61172414 4.60075378 0.00000000 -0.00067894 0.08034731 0.00140093 -Au 2.61172414 1.50303042 0.00000000 0.00204584 -0.07927308 0.00381726 -2 -Lattice="2.104649066925049 0.0 2.104649066925049 2.104649066925049 -2.104649066925049 -0.0 4.243325710296631 2.138676643371582 -2.138676643371582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.461237907409668 pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 -0.00157077 -0.00295478 0.00327330 -Au 4.22631168 0.01701385 -0.01701385 0.00157072 0.00295478 -0.00327330 -3 -Lattice="-2.0334272384643555 -0.0 -2.0334272384643555 0.0 -2.8757007122039795 -0.0 -2.431563377380371 1.4378503561019897 4.464990615844727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.139459609985352 pbc="T T T" -Au -2.30848598 -1.43785036 0.27505955 -0.04657137 -0.00310623 0.04970583 -Au -4.32264376 -1.43785036 2.28921747 0.03246874 0.00152397 -0.03426448 -N -2.29885125 0.00000000 2.29885221 0.01410267 0.00158221 -0.01544152 -3 -Lattice="-3.3165042400360107 0.0 -3.3165042400360107 3.3165042400360107 -3.3165042400360107 0.0 -1.8617136478424072 -1.8617136478424072 1.8617136478424072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.615083694458008 pbc="T T T" -Dy -0.13564181 -3.45214510 0.13564181 0.00042349 0.00503207 0.00067078 -Au -1.41578841 -1.41578746 -1.90071583 0.00041048 -0.00639592 0.00145051 -Au -0.31028572 -0.31028479 0.31028572 -0.00083397 0.00136385 -0.00212128 -2 -Lattice="2.032745838165283 -0.0 2.032745838165283 2.032745838165283 -2.032745838165283 0.0 3.8604321479797363 1.8276863098144531 -1.8276863098144531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.847298622131348 pbc="T T T" -Zn 0.00000000 0.00000000 0.00000000 0.00586038 0.00417992 -0.00606692 -Au 3.96296191 -0.10252974 0.10252974 -0.00586038 -0.00417992 0.00606692 -2 -Lattice="2.037808418273926 -0.0 2.037808418273926 2.037808418273926 0.0 -2.037808418273926 0.0 4.532577037811279 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.664632797241211 pbc="T T T" -Na 2.03780770 2.26628900 0.00000000 0.00089928 -0.00062282 0.00120606 -Au -0.00000058 0.00000037 0.00000000 -0.00089926 0.00062282 -0.00120604 -2 -Lattice="2.9423086643218994 -9.249999948224286e-07 2.9423091411590576 2.9423091411590576 -2.9423086643218994 -9.249999948224286e-07 3.9230947494506836 0.9807865023612976 -0.9807851314544678" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.338191986083984 pbc="T T T" -Gd 0.00000000 0.00000000 0.00000000 -0.00434788 0.00642042 -0.00227225 -Au 4.90385628 -0.98076159 0.98076159 0.00434789 -0.00642039 0.00227226 -3 -Lattice="-2.7936863899230957 -0.0 -2.7936863899230957 2.7936863899230957 -2.7936863899230957 0.0 -3.741198778152466 -3.741198778152466 3.741198778152466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.312435150146484 pbc="T T T" -Ho -0.23772411 -0.23772411 0.23772411 0.07617237 0.08036884 -0.07926702 -Ho -1.32518005 -4.11886644 1.32518005 -0.07783997 -0.07120121 0.07007749 -Au -2.17829537 -2.17829537 -0.61539114 0.00166762 -0.00916761 0.00918959 -2 -Lattice="1.900356650352478 0.0 1.900356650352478 1.900356650352478 -0.0 -1.900356650352478 0.0 4.100276947021484 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.70414924621582 pbc="T T T" -V 1.90035617 2.05013824 0.00000000 0.00513258 0.00284738 -0.00249166 -Au 1.90035617 4.10027647 1.90035665 -0.00513256 -0.00284738 0.00249165 -3 -Lattice="2.4915108680725098 -0.0 2.4915108680725098 2.4915108680725098 0.0 -2.4915108680725098 -2.4915108680725098 4.328884601593018 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.3626708984375 pbc="T T T" -Hf 0.00000000 2.88592243 0.00000000 -0.00181419 -0.00391882 0.00510639 -Au 0.00000000 0.01017716 0.00000000 0.00089167 -0.00182747 -0.00353902 -Au 2.49151087 1.43278325 0.00000000 0.00092251 0.00574628 -0.00156736 -2 -Lattice="2.500903606414795 0.0 2.500903606414795 2.500903606414795 -0.0 -2.500903606414795 0.0 3.5368144512176514 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.372522354125977 pbc="T T T" -Tb 2.50090289 1.76840723 0.00000000 -0.00604028 0.00230099 0.00269754 -Au -0.00000071 0.00000000 0.00000000 0.00604031 -0.00230098 -0.00269753 -3 -Lattice="-2.7118568420410156 0.0 -2.7118568420410156 -0.0 -3.835144519805908 0.0 -3.5781033039093018 1.917572259902954 6.2899603843688965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.868937492370605 pbc="T T T" -Sr -0.38889739 0.00000000 0.38889739 -0.00573822 -0.00235408 0.01348194 -Sr -2.90045691 0.00000000 2.90045691 0.01375283 0.00023425 -0.01620096 -Au -3.00060558 -1.91757226 0.28874871 -0.00801462 0.00211982 0.00271900 -3 -Lattice="2.2144527435302734 -0.0 2.2144527435302734 2.2144527435302734 0.0 -2.2144527435302734 -2.2144527435302734 5.386819362640381 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.892702102661133 pbc="T T T" -P 2.21445227 3.05698347 0.00000000 -0.00589682 -0.21147731 0.00233148 -P -0.00000063 2.32983589 0.00000000 -0.00061623 0.19472006 -0.00327589 -Au -0.00000063 0.00000000 0.00000000 0.00651298 0.01675727 0.00094441 -3 -Lattice="-3.1052613258361816 -0.0 -3.1052613258361816 3.1052613258361816 -3.1052613258361816 -0.0 -3.7547528743743896 -3.7547528743743896 3.7547528743743896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.046341896057129 pbc="T T T" -Au -1.66087914 -1.66087914 -1.44438124 -0.00727454 -0.00108879 0.00336478 -Au -0.62579191 -0.62579191 0.62579280 -0.00080798 -0.00143341 0.00167673 -Xe -1.46808124 -4.57334232 1.46808219 0.00808252 0.00252220 -0.00504151 -3 -Lattice="2.616124153137207 -0.0 2.616124153137207 2.616124153137207 0.0 -2.616124153137207 -2.616124153137207 4.306781768798828 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.064705848693848 pbc="T T T" -Sb 0.00000000 2.87118697 0.00000000 0.00692325 0.00319780 0.00085231 -Au 0.00000000 0.01555053 0.00000000 -0.00140691 0.05706909 0.00003673 -Au 2.61612415 1.42004192 0.00000000 -0.00551636 -0.06026690 -0.00088904 -3 -Lattice="-1.960860013961792 -0.0 -1.960860013961792 0.0 -3.672041416168213 -0.0 -2.091325044631958 1.8360207080841064 4.05218505859375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.180816650390625 pbc="T T T" -Fe -2.04783726 0.00000000 2.04783726 0.00669973 -0.00210327 -0.00504245 -Au -2.05766702 -1.83602071 0.09680700 0.08310387 -0.00130599 -0.08259951 -Au -3.99886751 -1.83602071 2.03800750 -0.08980367 0.00340926 0.08764189 -3 -Lattice="-1.9952518939971924 0.0 -1.9952518939971924 -0.0 -4.328930377960205 0.0 -2.5280163288116455 2.1644651889801025 4.523268222808838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.979290008544922 pbc="T T T" -As -0.29470560 0.00000000 0.29470560 0.04254118 0.00861852 -0.03809765 -As -2.05572200 0.00000000 2.05572200 -0.03625819 0.00721927 0.03975588 -Au -2.17283988 -2.16446519 0.17758782 -0.00628301 -0.01583779 -0.00165821 -2 -Lattice="2.450853109359741 0.0 2.450853109359741 2.450853109359741 -2.450853109359741 -0.0 3.7784321308135986 1.3275790214538574 -1.3275790214538574" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.323217868804932 pbc="T T T" -Au 4.34006834 -0.56163597 0.56163597 -0.00006117 -0.00541945 0.00617799 -Cl -0.00000064 0.00000109 -0.00000109 0.00006116 0.00541944 -0.00617800 -2 -Lattice="2.495372772216797 0.0 2.495372772216797 2.495372772216797 0.0 -2.495372772216797 0.0 3.528989553451538 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.198963165283203 pbc="T T T" -Tl 0.00000000 0.00000000 0.00000000 0.00088004 -0.00123375 0.00316764 -Au 2.49537277 1.76449478 0.00000000 -0.00088004 0.00123375 -0.00316763 -3 -Lattice="-2.6821486949920654 -0.0 -2.6821486949920654 -0.0 -3.793102741241455 0.0 -2.403285503387451 1.8965513706207275 5.0854339599609375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.443978309631348 pbc="T T T" -Ba -2.49623966 0.00000000 2.49623966 -0.00428683 0.00069465 0.00059602 -Au -2.38290262 -1.89655137 -0.29924604 -0.10750648 -0.00068097 0.10803448 -Au -0.20629108 0.00000000 0.20629108 0.11179332 -0.00001369 -0.10863049 -2 -Lattice="1.979914903640747 -0.0 1.979914903640747 1.979914903640747 -1.979914903640747 0.0 4.021489143371582 2.041574239730835 -2.041574239730835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.699676513671875 pbc="T T T" -Pt 0.00000000 0.00000000 0.00000000 0.00397028 0.00459656 -0.00662053 -Au 3.99065948 0.03082973 -0.03082973 -0.00397030 -0.00459658 0.00662052 -3 -Lattice="1.8808597326278687 -0.0 1.8808597326278687 1.8808597326278687 -0.0 -1.8808597326278687 -1.8808597326278687 4.086498260498047 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.426960945129395 pbc="T T T" -H 1.88085926 1.05061209 0.00000000 -0.00064203 -0.54384726 0.00162745 -H -0.00000053 3.03588629 0.00000000 -0.00058276 0.53703231 -0.01440012 -Au -0.00000053 0.00000000 0.00000000 0.00122476 0.00681490 0.01277265 -3 -Lattice="-2.42110276222229 -0.0 -2.42110276222229 2.42110276222229 -2.42110276222229 0.0 -2.692706346511841 -2.692706346511841 2.692706346511841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.188942909240723 pbc="T T T" -P -2.63184834 -2.63184834 2.63184834 0.06385760 0.07206342 -0.07197572 -P -1.04896224 -3.47006512 1.04896224 -0.07239155 -0.07276931 0.08040871 -Au -1.70460355 -1.70460355 -0.71649933 0.00853396 0.00070593 -0.00843301 -3 -Lattice="-1.9175657033920288 -0.0 -1.9175657033920288 1.9175657033920288 -1.9175657033920288 -0.0 -5.896989345550537 -5.896989345550537 5.896989345550537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.490177631378174 pbc="T T T" -Au -2.60485196 -2.60485172 0.68728685 0.01025140 0.00546456 -0.00825396 -Ne -5.74069357 -5.74069357 5.74069405 -0.01130635 -0.00915119 0.01036661 -Ne -3.44843411 -5.36599970 3.44843459 0.00105494 0.00368663 -0.00211266 -3 -Lattice="-2.5862514972686768 0.0 -2.5862514972686768 0.0 -3.6575145721435547 -0.0 -1.8974043130874634 1.8287572860717773 4.48365592956543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.368906021118164 pbc="T T T" -Er -2.12701988 0.00000000 2.12701988 -0.00422539 -0.00390344 0.00820220 -Au -2.34929514 -1.82875729 -0.23695643 0.08414875 0.00406274 -0.09006894 -Au -4.49099588 -1.82875729 1.90474451 -0.07992336 -0.00015931 0.08186676 -2 -Lattice="2.0349204540252686 -0.0 2.0349204540252686 2.0349204540252686 0.0 -2.0349204540252686 -0.0 4.094695091247559 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.283369064331055 pbc="T T T" -Ta 2.03491974 2.04734802 0.00000000 0.00623912 -0.00063972 -0.00409318 -Au -0.00000058 0.00000058 0.00000000 -0.00623912 0.00063973 0.00409318 -3 -Lattice="-2.667238473892212 0.0 -2.667238473892212 -0.0 -3.7720446586608887 -0.0 -2.8614017963409424 1.8860223293304443 5.528640270233154" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.034106254577637 pbc="T T T" -Rb -2.79667997 0.00000000 2.79667997 0.00266538 -0.00173105 -0.00691569 -Au -2.16060615 -1.88602233 -0.50663227 -0.17042890 -0.00102942 0.17230953 -Au -0.57135212 0.00000000 0.57135212 0.16776349 0.00276050 -0.16539383 -3 -Lattice="-2.3082361221313477 0.0 -2.3082361221313477 -0.0 -3.264343023300171 0.0 -2.9214107990264893 1.6321715116500854 5.229646682739258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.453771591186523 pbc="T T T" -Zr -0.05651641 0.00000000 0.05651641 0.15913405 0.00295912 -0.15456638 -Zr -2.66050339 0.00000000 2.66050339 -0.15655828 -0.00324494 0.15017706 -Au -2.51262808 -1.63217151 0.20439188 -0.00257577 0.00028582 0.00438933 -3 -Lattice="2.022745370864868 0.0 2.022745370864868 2.022745370864868 -0.0 -2.022745370864868 -2.022745370864868 5.889378547668457 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.49406623840332 pbc="T T T" -Pd 0.00000000 3.92625308 0.00000000 -0.00212333 -0.00567869 0.00090889 -Au 2.02274537 5.85057402 0.00000000 0.00153476 0.01049519 0.00055470 -Au 2.02274537 2.00193214 0.00000000 0.00058858 -0.00481651 -0.00146359 -3 -Lattice="1.787947416305542 0.0 1.787947416305542 1.787947416305542 -0.0 -1.787947416305542 -1.787947416305542 4.711610317230225 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.64221954345703 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.01268031 -0.00179578 0.00018263 -C 1.78794742 2.55132723 0.00000000 0.00891168 1.84622121 0.01831929 -C 0.00000000 2.16028333 0.00000000 0.00376859 -1.84442532 -0.01850194 -3 -Lattice="-1.9495874643325806 -0.0 -1.9495874643325806 0.0 -4.001199722290039 -0.0 -2.0876598358154297 2.0005998611450195 4.037247180938721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.439632415771484 pbc="T T T" -Ir -2.04163551 0.00000000 2.04163551 -0.00282846 -0.02058509 -0.00650422 -Au -2.01748729 -2.00059986 0.06789994 0.22253951 0.01050103 -0.21466005 -Au -4.01537132 -2.00059986 2.06578374 -0.21971111 0.01008406 0.22116417 -3 -Lattice="2.8361315727233887 -0.0 2.8361315727233887 2.8361315727233887 -0.0 -2.8361315727233887 -2.8361315727233887 7.756011009216309 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.171382904052734 pbc="T T T" -K 2.83613086 1.85691845 0.00000000 0.00110269 -0.16930965 -0.00148007 -K -0.00000080 5.89909220 0.00000000 -0.00032892 0.17295405 0.00243926 -Au -0.00000080 0.00000000 0.00000000 -0.00077375 -0.00364444 -0.00095918 -3 -Lattice="-2.582982063293457 0.0 -2.582982063293457 0.0 -3.652921438217163 -0.0 -1.8900682926177979 1.8264607191085815 4.473050117492676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.192337036132812 pbc="T T T" -Tm -2.12104011 0.00000000 2.12104011 -0.00451661 0.00804674 -0.00211114 -Au -2.34591198 -1.82646072 -0.23706993 -0.04463580 0.00038921 0.04880479 -Au -4.47915030 -1.82646072 1.89616811 0.04915239 -0.00843598 -0.04669366 -3 -Lattice="-1.9312999248504639 -0.0 -1.9312999248504639 -0.0 -3.348226547241211 0.0 -1.9427118301391602 1.6741132736206055 3.874011754989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.899983406066895 pbc="T T T" -Ni -3.80049801 -1.67411506 1.86919892 -0.01796669 -0.00315260 0.01909207 -Ni -2.01242065 -0.00000184 2.01242137 0.02368457 0.00383667 -0.02525380 -Au -1.93510342 -1.67411506 0.00380431 -0.00571789 -0.00068405 0.00616170 -2 -Lattice="2.3498756885528564 0.0 2.3498756885528564 2.3498756885528564 0.0 -2.3498756885528564 0.0 3.323225975036621 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.534540057182312 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.01878065 -0.00940251 0.00740925 -Ne 2.34987569 1.66161299 0.00000000 -0.01878061 0.00940254 -0.00740927 -2 -Lattice="2.0124638080596924 0.0 2.0124638080596924 2.0124638080596924 -0.0 -2.0124638080596924 0.0 3.9973816871643066 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.76512336730957 pbc="T T T" -Ti 2.01246333 1.99869108 0.00000000 0.00327372 0.00115988 0.00117467 -Au -0.00000057 0.00000030 0.00000000 -0.00327373 -0.00115988 -0.00117467 -3 -Lattice="-3.3310587406158447 0.0 -3.3310587406158447 3.3310587406158447 -3.3310587406158447 -0.0 -2.20354962348938 -2.20354962348938 2.20354962348938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.553728103637695 pbc="T T T" -Sr -0.35867950 -3.68973732 0.35867950 -0.00415226 0.00316213 0.00302250 -Au -1.47761059 -1.47760963 -1.85344827 -0.00121374 -0.00284892 0.00053112 -Au -0.36725771 -0.36725676 0.36725771 0.00536600 -0.00031322 -0.00355362 -3 -Lattice="-1.912339210510254 0.0 -1.912339210510254 -0.0 -4.639710426330566 0.0 -4.37067985534668 2.319855213165283 6.283019065856934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.623965263366699 pbc="T T T" -Au -1.84476972 -2.31985545 -0.06756811 -0.03664184 0.00037573 0.03749113 -Au -0.88701493 -0.00000029 0.88701636 0.07033987 -0.00012534 -0.07022811 -Ne -3.55123210 -0.00000029 3.55123353 -0.03369803 -0.00025038 0.03273699 -3 -Lattice="-2.118492364883423 0.0 -2.118492364883423 -0.0 -4.005672454833984 0.0 -2.068026304244995 2.002836227416992 4.186518669128418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.489116668701172 pbc="T T T" -Cd -2.08484721 -0.00000101 2.08484936 0.00195333 0.00648724 -0.00405083 -Au -2.10284090 -2.00283718 -0.01564952 0.01871834 -0.00250910 -0.01736522 -Au -4.18534613 -2.00283718 2.06685567 -0.02067166 -0.00397814 0.02141608 -3 -Lattice="-2.989539384841919 0.0 -2.989539384841919 2.989539384841919 -2.989539384841919 0.0 -3.2981059551239014 -3.2981059551239014 3.2981059551239014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.159100532531738 pbc="T T T" -Au -2.09588170 -2.09588170 -0.89365673 -0.00261759 0.00219324 -0.00580190 -I -0.19359984 -0.19359984 0.19360068 -0.05562490 -0.05537017 0.05840589 -I -1.00862432 -3.99816370 1.00862515 0.05824251 0.05317691 -0.05260397 -3 -Lattice="-2.5608339309692383 0.0 -2.5608339309692383 0.0 -3.6215620040893555 -0.0 -3.2886085510253906 1.8107810020446777 5.849442481994629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.703707695007324 pbc="T T T" -Ca -0.31602871 0.00000000 0.31602871 0.01095226 0.00012376 -0.01106264 -Ca -2.72998881 0.00000000 2.72998881 -0.01385292 -0.00270608 0.01414821 -Au -2.80342579 -1.81078100 0.24259184 0.00290067 0.00258236 -0.00308553 -2 -Lattice="2.9207234382629395 -9.180000120068144e-07 2.9207239151000977 2.9207239151000977 -2.9207234382629395 -9.180000120068144e-07 3.894315242767334 0.9735922813415527 -0.9735909104347229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.429384231567383 pbc="T T T" -Tm 0.00000000 0.00000000 0.00000000 0.00669487 0.00260926 0.00187739 -Au 4.86788130 -0.97356611 0.97356611 -0.00669487 -0.00260931 -0.00187746 -2 -Lattice="2.935004949569702 -9.220000265486306e-07 2.9350054264068604 2.9350054264068604 -2.935004949569702 -9.220000265486306e-07 3.9133434295654297 0.978338897228241 -0.9783375263214111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.897115707397461 pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 -0.00015988 -0.00010460 0.00064894 -Au 4.89167690 -0.97833353 0.97833353 0.00015988 0.00010461 -0.00064895 -2 -Lattice="2.841756582260132 -0.0 2.841756582260132 2.841756582260132 0.0 -2.841756582260132 0.0 4.018850803375244 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.070969104766846 pbc="T T T" -Rb 2.84175587 2.00942540 0.00000000 0.00116958 0.00166325 -0.00282310 -Au -0.00000080 0.00000000 0.00000000 -0.00116958 -0.00166325 0.00282309 -2 -Lattice="1.9581234455108643 0.0 1.9581234455108643 1.9581234455108643 -1.9581234455108643 -0.0 3.9215176105499268 1.963394284248352 -1.963394284248352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.49471378326416 pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 -0.00095485 -0.00713672 -0.00410722 -Au 3.91888237 0.00263543 -0.00263543 0.00095487 0.00713682 0.00410721 -2 -Lattice="2.628385305404663 0.0 2.628385305404663 2.628385305404663 -0.0 -2.628385305404663 0.0 3.7170958518981934 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.681503295898438 pbc="T T T" -La 2.62838459 1.85854793 0.00000000 -0.00520766 0.01575804 0.00214145 -Au -0.00000074 0.00000000 0.00000000 0.00520765 -0.01575805 -0.00214143 -2 -Lattice="2.247055768966675 0.0 2.247055768966675 2.247055768966675 -2.247055768966675 -0.0 3.9218034744262695 1.6747478246688843 -1.6747478246688843" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.411777973175049 pbc="T T T" -Mg 4.49411011 -2.24705505 2.24705505 0.00110504 0.00206190 -0.00314475 -Au 4.20795631 -0.28615332 0.28615332 -0.00110506 -0.00206186 0.00314476 -3 -Lattice="-1.9118599891662598 -0.0 -1.9118599891662598 0.0 -4.036556720733643 -0.0 -2.1309597492218018 2.0182783603668213 4.042819976806641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.798612594604492 pbc="T T T" -Os -2.05792594 0.00000000 2.05792594 0.00142214 -0.01186725 -0.01537723 -Au -2.00955939 -2.01827836 0.09769931 0.08321945 0.00471510 -0.07351878 -Au -4.01815271 -2.01827836 2.10629249 -0.08464161 0.00715214 0.08889604 -3 -Lattice="-2.6407852172851562 0.0 -2.6407852172851562 2.6407852172851562 -2.6407852172851562 0.0 -2.782430648803711 -2.782430648803711 2.782430648803711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.236199378967285 pbc="T T T" -Au -1.81697452 -1.81697452 -0.82380998 0.16173699 0.16059241 -0.15877721 -Au -0.13240629 -5.41397715 2.77319241 -0.16086708 -0.15624869 0.15770227 -Se -0.97469044 -3.61547565 0.97469115 -0.00086989 -0.00434372 0.00107493 -2 -Lattice="2.198223352432251 -0.0 2.198223352432251 2.198223352432251 -0.0 -2.198223352432251 0.0 3.5033440589904785 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.407317161560059 pbc="T T T" -Ga 2.19822288 1.75167203 0.00000000 0.00136048 -0.00676852 0.00270756 -Au -0.00000062 0.00000000 0.00000000 -0.00136047 0.00676851 -0.00270756 -3 -Lattice="1.9562766551971436 -0.0 1.9562766551971436 1.9562766551971436 -0.0 -1.9562766551971436 -1.9562766551971436 6.061039924621582 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.7720308303833 pbc="T T T" -Li 0.00000000 4.04069376 0.00000000 -0.00028449 0.00459231 0.00079368 -Au 1.95627666 5.93572474 0.00000000 0.00156531 0.05089585 0.00037711 -Au 1.95627666 2.14566255 0.00000000 -0.00128082 -0.05548818 -0.00117080 -3 -Lattice="1.9387609958648682 -0.0 1.9387609958648682 1.9387609958648682 -0.0 -1.9387609958648682 -1.9387609958648682 6.312488555908203 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88333511352539 pbc="T T T" -Tc 0.00000000 4.20832539 0.00000000 -0.00227451 -0.00115533 0.00257303 -Au 1.93876100 6.23621178 0.00000000 0.00192328 -0.03118730 -0.00000715 -Au 1.93876100 2.18043876 0.00000000 0.00035128 0.03234266 -0.00256589 -2 -Lattice="2.1352901458740234 -0.0 2.1352901458740234 2.1352901458740234 -2.1352901458740234 0.0 4.171108245849609 2.035817861557007 -2.035817861557007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.426535129547119 pbc="T T T" -Hg 4.22084427 -0.04973648 0.04973648 0.00412316 0.00598791 -0.00268587 -Au -0.00000007 -0.00000037 0.00000037 -0.00412317 -0.00598788 0.00268587 -3 -Lattice="-2.4322423934936523 -0.0 -2.4322423934936523 0.0 -3.4397103786468506 -0.0 -1.920788049697876 1.7198551893234253 4.353030681610107" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.316246032714844 pbc="T T T" -Nb -4.34886694 -1.71985519 1.91662514 0.23242900 -0.00128907 -0.23067178 -Nb -2.09543490 0.00000000 2.09543562 -0.24321142 -0.00431017 0.24095021 -Au -2.26175690 -1.71985519 -0.17048483 0.01078245 0.00559924 -0.01027842 -3 -Lattice="-2.2190101146698 -0.0 -2.2190101146698 2.2190101146698 -2.2190101146698 -0.0 -2.8720016479492188 -2.8720016479492188 2.8720016479492188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.237066268920898 pbc="T T T" -Au -1.78620589 -1.78620589 -0.43280372 0.25309771 0.26824403 -0.25499493 -Au -2.78280163 -2.78280163 2.78280210 -0.26787311 -0.25700182 0.26924801 -O -1.17499864 -3.39400887 1.17499924 0.01477542 -0.01124220 -0.01425307 -2 -Lattice="2.8830671310424805 -9.060000252247846e-07 2.8830676078796387 2.8830676078796387 -2.8830671310424805 -9.060000252247846e-07 3.844092607498169 0.9610257744789124 -0.9610244035720825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.177800178527832 pbc="T T T" -Tl 4.80511284 -0.96102035 0.96102035 -0.00212132 0.00523805 -0.00258790 -Au -0.00000082 0.00000082 -0.00000082 0.00212131 -0.00523805 0.00258791 -3 -Lattice="-2.521636486053467 -0.0 -2.521636486053467 0.0 -3.566124200820923 -0.0 -1.835803747177124 1.7830621004104614 4.35744047164917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.992396354675293 pbc="T T T" -Au -2.29302526 -1.78306210 -0.22861011 -0.01285854 -0.00510404 0.00298503 -S -0.29016635 0.00000000 0.29016742 -0.52544850 0.00195131 0.52147412 -S -1.77424788 0.00000000 1.77424896 0.53830719 0.00315274 -0.52445918 -3 -Lattice="-2.0033798217773438 -0.0 -2.0033798217773438 2.0033798217773438 -2.0033798217773438 -0.0 -5.969814777374268 -5.969814777374268 5.969814777374268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.485311031341553 pbc="T T T" -Ar -3.31208372 -5.31546259 3.31208372 -0.00190156 -0.00317948 0.00248423 -Au -2.40005875 -2.40005803 0.39667910 0.01568110 0.01623186 -0.01628749 -Au -0.25767374 -2.26105261 -1.74570596 -0.01377955 -0.01305237 0.01380329 -3 -Lattice="-2.5630733966827393 -0.0 -2.5630733966827393 2.5630733966827393 -2.5630733966827393 -0.0 -3.31756591796875 -3.31756591796875 3.31756591796875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.296289443969727 pbc="T T T" -Nd -2.40678287 0.15628964 -2.71936250 -1.00733626 -1.00835550 1.01902151 -Nd -1.51364112 -4.07671547 1.51364291 1.00608087 1.00610304 -1.01187050 -Au -1.96021187 -1.96021295 -0.60285974 0.00125535 0.00225256 -0.00715106 -2 -Lattice="2.670382499694824 -0.0 2.670382499694824 2.670382499694824 -2.670382499694824 0.0 3.559751272201538 0.8893687129020691 -0.8893687129020691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.44686222076416 pbc="T T T" -As 0.00000000 0.00000000 0.00000000 0.00023849 0.00739243 -0.00240181 -Au 4.45025826 -0.89050692 0.89050692 -0.00023848 -0.00739242 0.00240181 -3 -Lattice="2.0064330101013184 -0.0 2.0064330101013184 2.0064330101013184 -0.0 -2.0064330101013184 -2.0064330101013184 6.043221950531006 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.601241111755371 pbc="T T T" -Pt 0.00000000 4.02881432 0.00000000 -0.00037999 0.00036981 -0.00290351 -Au 2.00643301 6.01395464 0.00000000 0.00081396 0.03467741 0.00229236 -Au 2.00643301 2.04367399 0.00000000 -0.00043402 -0.03504725 0.00061116 -3 -Lattice="-1.8683825731277466 9.999999717180685e-10 -1.8683828115463257 1.2900000001536682e-07 -2.642292022705078 -1.2799999637991277e-07 -2.822512626647949 1.3211464881896973 4.690896034240723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.139408111572266 pbc="T T T" -Co -4.55808163 -1.32114601 2.68970203 -0.12292156 -0.00287816 0.12274981 -Co -2.63727903 0.00000055 2.63728285 0.12526366 0.00046384 -0.12372494 -Au -2.18642521 -1.32114589 0.31804577 -0.00234213 0.00241429 0.00097510 -3 -Lattice="-2.057080030441284 0.0 -2.057080030441284 0.0 -4.113481521606445 0.0 -1.942266821861267 2.0567407608032227 3.9993467330932617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48159408569336 pbc="T T T" -Ta -1.98053694 0.00000000 1.98053885 0.00233308 0.00125386 -0.00624536 -Au -2.02685666 -2.05674076 -0.03022145 0.04494705 0.00247017 -0.04279740 -Au -3.99129725 -2.05674076 1.93421912 -0.04728012 -0.00372402 0.04904273 -2 -Lattice="1.9816501140594482 -0.0 1.9816501140594482 1.9816501140594482 -0.0 -1.9816501140594482 0.0 4.050537109375 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.680057525634766 pbc="T T T" -Pt 1.98164952 2.02526855 0.00000000 0.00136157 -0.00045106 -0.00262211 -Au -0.00000056 0.00000000 0.00000000 -0.00136159 0.00045105 0.00262211 -3 -Lattice="2.6017701625823975 0.0 2.6017701625823975 2.6017701625823975 0.0 -2.6017701625823975 -2.6017701625823975 4.461883068084717 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.257497787475586 pbc="T T T" -Y 0.00000000 2.97458768 0.00000000 -0.00084998 0.00199933 -0.00039115 -Au 2.60177016 4.45979595 0.00000000 0.00192081 0.02331872 -0.00044033 -Au 2.60177016 1.48937917 0.00000000 -0.00107081 -0.02531808 0.00083148 -3 -Lattice="-2.308558225631714 0.0 -2.308558225631714 2.308558225631714 -2.308558225631714 0.0 -3.446835517883301 -3.446835517883301 3.446835517883301" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.385826110839844 pbc="T T T" -Au -1.91173255 -1.91173255 -0.39682484 0.09731522 0.09008576 -0.09654491 -Au -0.00673028 -0.00673028 0.00673126 -0.10969463 -0.09794624 0.10265282 -Cl -1.52837002 -3.83692837 1.52837098 0.01237943 0.00786050 -0.00610791 -3 -Lattice="-2.5914342403411865 0.0 -2.5914342403411865 -0.0 -3.664844274520874 0.0 -2.083143472671509 1.832422137260437 4.674577713012695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.426918029785156 pbc="T T T" -Au -2.12653971 -1.83242214 -0.46489394 -0.18380758 -0.00067592 0.18348359 -Au -0.29546306 0.00000000 0.29546377 0.18884499 -0.00255054 -0.18683982 -Br -2.25257301 0.00000000 2.25257373 -0.00503737 0.00322647 0.00335625 -2 -Lattice="1.917439341545105 -0.0 1.917439341545105 1.917439341545105 0.0 -1.917439341545105 -0.0 3.6612281799316406 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.515035629272461 pbc="T T T" -Fe 1.91743886 1.83061469 0.00000000 0.00349990 0.00148867 -0.00099125 -Au 3.83487821 0.00000052 0.00000000 -0.00349994 -0.00148867 0.00099124 -3 -Lattice="-3.2677738666534424 -0.0 -3.2677738666534424 3.2677738666534424 -3.2677738666534424 -0.0 -2.9738757610321045 -2.9738757610321045 2.9738757610321045" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.024349212646484 pbc="T T T" -Cs -0.89332461 -4.16109753 0.89332461 -0.00327396 -0.00290738 0.00216262 -Au -1.58490229 -1.58490133 -1.68287146 0.00162735 0.00138586 0.00061629 -Au -0.49564502 -0.49564409 0.49564502 0.00164660 0.00152152 -0.00277891 -3 -Lattice="-2.6180336475372314 0.0 -2.6180336475372314 -0.0 -3.702460289001465 0.0 -1.678118348121643 1.8512301445007324 4.296152114868164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.129034042358398 pbc="T T T" -Sn -1.99142301 0.00000000 1.99142301 0.00859837 -0.00257664 0.00175479 -Au -2.29604530 -1.85123014 -0.32198831 0.00250832 0.00390969 -0.00740030 -Au -0.00868220 0.00000000 0.00868220 -0.01110670 -0.00133304 0.00564551 -3 -Lattice="2.3354873657226562 -0.0 2.3354873657226562 2.3354873657226562 -0.0 -2.3354873657226562 -2.3354873657226562 5.725365161895752 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.23262882232666 pbc="T T T" -Sc 2.33548665 1.70239174 0.00000000 0.00159619 0.34201774 0.00147627 -Sc -0.00000066 4.02297354 0.00000000 -0.00682159 -0.33572209 -0.00020275 -Au -0.00000066 0.00000000 0.00000000 0.00522540 -0.00629562 -0.00127351 -3 -Lattice="1.9397611618041992 0.0 1.9397611618041992 1.9397611618041992 0.0 -1.9397611618041992 -1.9397611618041992 5.821271896362305 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.433719635009766 pbc="T T T" -Ru 1.93976068 2.09415984 0.00000000 -0.00079318 0.16069190 -0.00593263 -Ru -0.00000055 3.72711229 0.00000000 0.00439352 -0.16394645 0.00555257 -Au -0.00000055 0.00000000 0.00000000 -0.00360030 0.00325456 0.00038007 -3 -Lattice="-2.3163864612579346 -0.0 -2.3163864612579346 2.3163864612579346 -2.3163864612579346 -0.0 -2.603625535964966 -2.603625535964966 2.603625535964966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.104508399963379 pbc="T T T" -Au -1.77510464 -1.77510464 -0.54128104 0.02533707 0.05165109 -0.03019702 -Au -2.46852541 -2.46852541 2.46852612 -0.04128262 -0.02386519 0.03090087 -C -0.96362185 -3.28000832 0.96362251 0.01594563 -0.02778593 -0.00070372 -3 -Lattice="2.1131296157836914 -0.0 2.1131296157836914 2.1131296157836914 -0.0 -2.1131296157836914 -2.1131296157836914 5.5608134269714355 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.998905181884766 pbc="T T T" -Ti 2.11312914 1.86996627 0.00000000 0.00547966 -0.04912097 -0.00147667 -Ti -0.00000060 3.69084716 0.00000000 -0.00640103 0.06007054 -0.00407582 -Au -0.00000060 0.00000000 0.00000000 0.00092137 -0.01094959 0.00555249 -3 -Lattice="2.618204355239868 -0.0 2.618204355239868 2.618204355239868 -0.0 -2.618204355239868 -2.618204355239868 4.224778175354004 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.12950325012207 pbc="T T T" -Sn 0.00000000 2.81651831 0.00000000 0.00528784 -0.00700699 0.00270415 -Au 0.00000000 0.01189439 0.00000000 -0.00250482 0.02288442 -0.00087404 -Au 2.61820436 1.39636421 0.00000000 -0.00278302 -0.01587743 -0.00183011 -2 -Lattice="1.965875267982483 0.0 1.965875267982483 1.965875267982483 -0.0 -1.965875267982483 -0.0 3.9396872520446777 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.32231616973877 pbc="T T T" -Os 1.96587467 1.96984339 0.00000000 0.00034509 -0.01480507 -0.01201155 -Au -0.00000056 -0.00000028 0.00000000 -0.00034508 0.01480507 0.01201154 -2 -Lattice="2.017807960510254 0.0 2.017807960510254 2.017807960510254 -0.0 -2.017807960510254 -0.0 2.853611707687378 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.334714889526367 pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 -0.00097865 -0.00703424 0.01792664 -N 2.01780796 1.42680585 0.00000000 0.00097862 0.00703424 -0.01792662 -2 -Lattice="1.9952483177185059 0.0 1.9952483177185059 1.9952483177185059 -0.0 -1.9952483177185059 -0.0 3.8596885204315186 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.710820198059082 pbc="T T T" -Ir 1.99524772 1.92984486 0.00000000 0.00197555 -0.03879813 0.00127728 -Au -0.00000056 0.00000056 0.00000000 -0.00197554 0.03879813 -0.00127725 -3 -Lattice="-2.1048245429992676 -0.0 -2.1048245429992676 2.1048245429992676 -2.1048245429992676 -0.0 -5.640966415405273 -5.640966415405273 5.640966415405273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.63871955871582 pbc="T T T" -Au -2.30911207 -2.30911207 0.20428830 -0.00630872 -0.00600713 0.00584196 -Au -0.27281824 -0.27281824 0.27281883 0.00551865 0.00420135 -0.00530061 -Kr -3.05903625 -5.16386080 3.05903697 0.00079006 0.00180578 -0.00054139 -2 -Lattice="1.9098224639892578 0.0 1.9098224639892578 1.9098224639892578 -1.9098224639892578 -0.0 3.800764799118042 1.8909422159194946 -1.8909422159194946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.03392219543457 pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 0.00539214 -0.00369649 -0.00707446 -Au 3.81020474 -0.00944012 0.00944012 -0.00539201 0.00369632 0.00707448 -3 -Lattice="-2.6629343032836914 -0.0 -2.6629343032836914 0.0 -3.765958070755005 -0.0 -2.1134257316589355 1.8829790353775024 4.776360034942627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.010873317718506 pbc="T T T" -Na -0.09531084 0.00000000 0.09531084 -0.04041740 0.00062700 0.04116592 -Na -2.20128393 0.00000000 2.20128393 0.04225401 0.00281449 -0.03965847 -Au -2.47976446 -1.88297904 -0.18316975 -0.00183660 -0.00344147 -0.00150747 -3 -Lattice="-2.6951184272766113 0.0 -2.6951184272766113 2.6951184272766113 -2.6951184272766113 -0.0 -3.694049596786499 -3.694049596786499 3.694049596786499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.646160125732422 pbc="T T T" -Pb -2.28258657 -2.28258657 -0.41253096 0.06074996 0.06535208 -0.06254917 -Pb -3.54118466 -6.23630333 0.84606713 -0.05878498 -0.06017997 0.05628071 -Au -1.56432652 -4.25944471 1.56432724 -0.00196498 -0.00517212 0.00626846 -3 -Lattice="-2.632375717163086 -0.0 -2.632375717163086 2.632375717163086 -2.632375717163086 -0.0 -2.7400028705596924 -2.7400028705596924 2.7400028705596924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.648885726928711 pbc="T T T" -As -2.74355721 -2.74355721 2.74355721 -0.00855120 -0.00029123 0.00453176 -As -0.94565415 -3.57802987 0.94565415 0.00827269 0.01152537 -0.00832392 -Au -1.79079211 -1.79079211 -0.84158367 0.00027852 -0.01123413 0.00379213 -3 -Lattice="-1.9811421632766724 -0.0 -1.9811421632766724 1.9811421632766724 -1.9811421632766724 -0.0 -4.028430938720703 -4.028430938720703 4.028430938720703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.052291870117188 pbc="T T T" -Tc -2.02523947 -4.00638103 2.02523947 0.00697175 0.00310214 -0.01547182 -Au -2.03936958 -2.03936911 0.05822739 0.11299652 0.11302132 -0.10477486 -Au -3.99225163 -3.99225116 3.99225163 -0.11996827 -0.11612339 0.12024666 -3 -Lattice="-1.9372855424880981 0.0 -1.9372855424880981 1.9372855424880981 -1.9372855424880981 0.0 -5.933599948883057 -5.933599948883057 5.933599948883057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.136882781982422 pbc="T T T" -Au -2.39389515 -2.39389515 0.45661047 -0.04546669 -0.04809338 0.04612890 -Au 1.70755363 -2.16701746 0.22973277 0.05893341 0.05748759 -0.05829573 -Ne -3.30997086 -5.24725628 3.30997157 -0.01346669 -0.00939422 0.01216685 -3 -Lattice="-2.6986496448516846 0.0 -2.6986496448516846 2.6986496448516846 -2.6986496448516846 -0.0 -3.851879358291626 -3.851879358291626 3.851879358291626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.671184539794922 pbc="T T T" -Dy -0.20406252 -0.20406252 0.20406252 -0.12784156 -0.13626939 0.12981609 -Dy -1.46430624 -4.16295576 1.46430624 0.12726985 0.13138674 -0.13019457 -Au -2.18350911 -2.18350911 -0.51514047 0.00057171 0.00488266 0.00037847 -3 -Lattice="-2.5948288440704346 -0.0 -2.5948288440704346 0.0 -3.669672727584839 -0.0 -1.9042021036148071 1.8348363637924194 4.499031066894531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.766538619995117 pbc="T T T" -Dy -2.13441181 0.00000000 2.13441181 0.00457839 0.00458190 -0.01160612 -Au -2.35520124 -1.83483636 -0.23962775 -0.01668695 -0.00795897 0.02164061 -Au -4.50845146 -1.83483636 1.91362262 0.01210857 0.00337706 -0.01003450 -3 -Lattice="1.9659141302108765 -0.0 1.9659141302108765 1.9659141302108765 0.0 -1.9659141302108765 -1.9659141302108765 5.828671455383301 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.656099319458008 pbc="T T T" -Os 1.96591353 2.09696746 0.00000000 -0.00551181 -0.43975306 -0.00798520 -Os -0.00000056 3.73170376 0.00000000 0.00256790 0.44624615 0.00053949 -Au -0.00000056 0.00000000 0.00000000 0.00294384 -0.00649303 0.00744569 -3 -Lattice="-1.8523130416870117 0.0 -1.8523130416870117 1.8523130416870117 -1.8523130416870117 -0.0 -3.669354200363159 -3.669354200363159 3.669354200363159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.243349075317383 pbc="T T T" -Fe -5.41148615 -3.55917358 1.70686114 -0.00506434 -0.01187566 0.00115214 -Fe -1.93897808 -3.79129171 1.93897915 0.00698681 0.01334195 -0.00338300 -Au -1.84055507 -1.84055555 -0.01175697 -0.00192246 -0.00146621 0.00223094 -3 -Lattice="-2.021662473678589 -0.0 -2.021662473678589 2.021662473678589 -2.021662473678589 -0.0 -5.994559288024902 -5.994559288024902 5.994559288024902" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.042350769042969 pbc="T T T" -Au -2.67207384 -2.67207384 0.65041184 -0.00352562 -0.00354047 0.00296529 -Br 1.95029771 -2.09302735 0.07136537 0.08941042 0.08970214 -0.08905942 -Br -3.25112033 -5.27278280 3.25112081 -0.08588479 -0.08616166 0.08609411 -2 -Lattice="2.2007386684417725 0.0 2.2007386684417725 2.2007386684417725 0.0 -2.2007386684417725 0.0 3.302912950515747 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.550511360168457 pbc="T T T" -Al 2.20073795 1.65145648 0.00000000 0.00765377 -0.01236557 0.00050885 -Au -0.00000062 0.00000000 0.00000000 -0.00765378 0.01236558 -0.00050889 -3 -Lattice="-1.9547996520996094 0.0 -1.9547996520996094 0.0 -4.440836429595947 -0.0 -2.137943744659424 2.2204182147979736 4.092743396759033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.652709007263184 pbc="T T T" -Na -2.07689500 0.00000000 2.07689691 -0.00166323 -0.00259893 0.00157628 -Au -1.99104905 -2.22041821 0.03625119 -0.01359281 0.00100107 0.01491669 -Au -0.02479721 0.00000000 0.02479905 0.01525603 0.00159787 -0.01649296 -2 -Lattice="3.0685527324676514 -9.640000371291535e-07 3.0685532093048096 3.0685532093048096 -3.0685527324676514 -9.640000371291535e-07 4.0913848876953125 1.0228327512741089 -1.0228313207626343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.712348937988281 pbc="T T T" -La 0.00000000 0.00000000 0.00000000 0.00097678 0.00950827 0.01566418 -Au 5.11424541 -1.02286041 1.02286041 -0.00097678 -0.00950824 -0.01566415 -3 -Lattice="-2.2565367221832275 0.0 -2.2565367221832275 -0.0 -3.1912264823913574 0.0 -3.365983724594116 1.5956132411956787 5.622520446777344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.73938512802124 pbc="T T T" -Au -2.62635159 -1.59561324 0.36981651 0.00028399 -0.01076432 -0.00208790 -Cl -0.35987455 0.00000000 0.35987625 0.06248873 0.00160257 -0.06331477 -Cl -2.63629174 0.00000000 2.63629341 -0.06277269 0.00916173 0.06540260 -3 -Lattice="2.6486926078796387 -0.0 2.6486926078796387 2.6486926078796387 -0.0 -2.6486926078796387 -2.6486926078796387 4.597901344299316 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.366766929626465 pbc="T T T" -Ce 0.00000000 3.06526852 0.00000000 -0.00465535 0.00634316 0.00713968 -Au 0.00000000 0.01917214 0.00000000 0.00368878 0.15502803 -0.00219175 -Au 2.64869261 1.51346326 0.00000000 0.00096657 -0.16137113 -0.00494792 -2 -Lattice="1.9694623947143555 0.0 1.9694623947143555 1.9694623947143555 -1.9694623947143555 -0.0 4.050237655639648 2.080775499343872 -2.080775499343872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.761157989501953 pbc="T T T" -Mo 0.00000000 0.00000000 0.00000000 0.01158142 0.01137889 -0.01506249 -Au 3.99458122 0.05565655 -0.05565655 -0.01158142 -0.01137885 0.01506248 -3 -Lattice="-2.579359769821167 -0.0 -2.579359769821167 0.0 -3.6477742195129395 -0.0 -1.8841307163238525 1.8238871097564697 4.4634904861450195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.676569938659668 pbc="T T T" -Yb -2.11587286 0.00000000 2.11587286 -0.02311780 0.01305135 0.00042989 -Au -2.34493589 -1.82388711 -0.23442368 0.00499284 -0.00494797 0.00039383 -Au -4.46616936 -1.82388711 1.88680971 0.01812497 -0.00810337 -0.00082371 diff --git a/examples/fine-tuning/test.ipynb b/examples/fine-tuning/test.ipynb deleted file mode 100644 index fb277a4ef0..0000000000 --- a/examples/fine-tuning/test.ipynb +++ /dev/null @@ -1,7 +0,0 @@ -import ase.io -import chemiscope - - -structures = ase.io.read("examples/fine-tuning/pbesol_alloys_MAD_compatible_reduced.xyz", index=':') -chemiscope.explore(structures) - diff --git a/examples/fine-tuning/test2.ipynb b/examples/fine-tuning/test2.ipynb deleted file mode 100644 index d41c1ae4c7..0000000000 --- a/examples/fine-tuning/test2.ipynb +++ /dev/null @@ -1,254 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 12, - "id": "26b0fae0", - "metadata": {}, - "outputs": [], - "source": [ - "import ase.io\n", - "import chemiscope\n", - "import matplotlib.pyplot as plt\n", - "import numpy as np\n", - "from metatomic.torch.ase_calculator import MetatomicCalculator\n", - "structures = ase.io.read(\"pbesol_Au_alloys_MAD_compatible.xyz\", format='extxyz', index=':')\n", - "eval_structures = ase.io.read(\"petmad-output.xyz\", format='extxyz', index=':')\n", - "ft_eval_structures = ase.io.read(\"ft-output.xyz\", format='extxyz', index=':')\n", - "#chemiscope.explore(structures)\n", - " \n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "77cc53a3", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "[('Epoch', ), ('learning rate', ), ('training loss', ), ('training energy/ft RMSE (per atom)', ), ('training energy/ft MAE (per atom)', ), ('training forces[energy/ft] RMSE', ), ('training forces[energy/ft] MAE', ), ('validation loss', ), ('validation energy/ft RMSE (per atom)', ), ('validation energy/ft MAE (per atom)', ), ('validation forces[energy/ft] RMSE', ), ('validation forces[energy/ft] MAE', )]\n" - ] - } - ], - "source": [ - "csv_path = 'outputs/2025-11-19/18-36-04/train.csv'\n", - "with open(csv_path, \"r\") as f:\n", - " header = f.readline().strip().split(\",\")\n", - "\n", - " # Build dtype:\n", - " # Epoch → int, everything else → float\n", - " columns = []\n", - " for name in header:\n", - " if name.lower() == \"epoch\":\n", - " columns.append((name, np.int32))\n", - " else:\n", - " columns.append((name, np.float64))\n", - "\n", - " # Load numeric data, skipping the header + unit rows\n", - " train_log = np.genfromtxt(\n", - " csv_path,\n", - " delimiter=\",\",\n", - " skip_header=2,\n", - " dtype=columns,\n", - " )\n" - ] - }, - { - "cell_type": "code", - "execution_count": 29, - "id": "3f0fc3b4", - "metadata": {}, - "outputs": [], - "source": [ - "with open(csv_path, \"r\") as f:\n", - " header = f.readline().strip().split(\",\")\n", - " f.readline() # skip units row\n", - "\n", - "# Build dtype\n", - "dtype = [(h, float) for h in header]\n", - "\n", - "# Load data as plain float array\n", - "data = np.loadtxt(csv_path, delimiter=\",\", skiprows=2)\n", - "\n", - "# Convert to structured\n", - "structured = np.zeros(data.shape[0], dtype=dtype)\n", - "for i, h in enumerate(header):\n", - " structured[h] = data[:, i]" - ] - }, - { - "cell_type": "code", - "execution_count": 42, - "id": "8998fff1", - "metadata": {}, - "outputs": [ - { - "data": { - "image/png": "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", - "text/plain": [ - "
" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "training_energy_RMSE = structured[\"training energy/ft RMSE (per atom)\"]\n", - "training_forces_MAE = structured[\"training forces[energy/ft] MAE\"]\n", - "validation_energy_RMSE = structured[\"validation energy/ft RMSE (per atom)\"]\n", - "validation_forces_MAE = structured[\"validation forces[energy/ft] MAE\"]\n", - "\n", - "fig, axs = plt.subplots(1, 2, figsize=(12, 5))\n", - "\n", - "axs[0].plot(training_energy_RMSE, label=\"training energy/ft RMSE (per atom)\")\n", - "axs[0].plot(validation_energy_RMSE, label=\"validation energy/ft RMSE (per atom)\")\n", - "axs[0].set_xlabel(\"Epochs\")\n", - "axs[0].set_ylabel(\"energy / meV\")\n", - "axs[0].legend()\n", - "axs[1].plot(training_forces_MAE, label=\"training forces[energy/ft] MAE\")\n", - "axs[1].plot(validation_forces_MAE, label=\"validation forces[energy/ft] MAE\")\n", - "axs[1].set_ylabel(\"force / meV/A\")\n", - "axs[1].set_xlabel(\"Epochs\")\n", - "axs[1].legend()\n", - "plt.tight_layout()\n", - "plt.show()" - ] - }, - { - "cell_type": "code", - "execution_count": 16, - "id": "0ea2116e", - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[W1119 19:49:58.046003000 model.cpp:232] Warning: 'energy' defines 3 output variants and 'energy' has an empty description. Consider adding meaningful descriptions helping users to distinguish between them. (function set_outputs)\n", - "[W1119 19:49:58.046025000 model.cpp:232] Warning: 'energy' defines 3 output variants and 'energy/ft' has an empty description. Consider adding meaningful descriptions helping users to distinguish between them. (function set_outputs)\n", - "[W1119 19:49:58.046030000 model.cpp:232] Warning: 'energy' defines 3 output variants and 'mtt::aux::energy/ft_last_layer_features' has an empty description. Consider adding meaningful descriptions helping users to distinguish between them. (function set_outputs)\n", - "[W1119 19:49:58.114848000 misc.cpp:101] Warning: Model requested device 'cuda' (cuda) but it's not available; ignoring. (function pick_device)\n", - "[W1119 19:49:58.362340000 misc.cpp:101] Warning: Model requested device 'cuda' (cuda) but it's not available; ignoring. (function pick_device)\n", - "/tmp/openmpi/ipykernel_36258/3511004747.py:16: FutureWarning: Please use atoms.calc = calc\n", - " frame.set_calculator(calc_ft)\n", - "/Users/markusfasching/EPFL/Work/mt-env/lib/python3.12/site-packages/metatomic/torch/ase_calculator.py:904: RuntimeWarning: invalid value encountered in scalar add\n", - " (stress[0, 2] + stress[2, 0]) / 2.0,\n", - "/Users/markusfasching/EPFL/Work/mt-env/lib/python3.12/site-packages/metatomic/torch/ase_calculator.py:905: RuntimeWarning: invalid value encountered in scalar add\n", - " (stress[0, 1] + stress[1, 0]) / 2.0,\n", - "/tmp/openmpi/ipykernel_36258/3511004747.py:26: FutureWarning: Please use atoms.calc = calc\n", - " frame.set_calculator(calc_petmad)\n" - ] - } - ], - "source": [ - "targets = ase.io.read(\"/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz\", format='extxyz', index=':')\n", - "predictions_ft = ase.io.read(\"output.xyz\", format='extxyz', index=':')\n", - "predictions_petmad = ase.io.read(\"output-petmad.xyz\", format='extxyz', index=':')\n", - "\n", - "calc_ft = MetatomicCalculator('model.pt', variants={\"energy\": \"ft\"})\n", - "calc_petmad = MetatomicCalculator('pet-mad-v1.1.0.pt')\n", - "\n", - "e_targets = np.array(\n", - " [frame.get_total_energy() / len(frame) for frame in targets]\n", - ") # target energies\n", - "f_targets = np.array(\n", - " [frame.get_forces().flatten() for frame in targets]\n", - ").flatten() # target forces\n", - "\n", - "for frame in targets:\n", - " frame.set_calculator(calc_ft)\n", - "\n", - "e_predictions = np.array(\n", - " [frame.get_total_energy() / len(frame) for frame in targets]\n", - ") # predicted energies\n", - "f_predictions = np.array(\n", - " [frame.get_forces().flatten() for frame in targets]\n", - ").flatten() # predicted forces\n", - "\n", - "for frame in targets:\n", - " frame.set_calculator(calc_petmad)\n", - "e_predictions_petmad = np.array(\n", - " [frame.get_total_energy() / len(frame) for frame in targets]\n", - ") # predicted energies\n", - "\n", - "f_predictions_petmad = np.array(\n", - " [frame.get_forces().flatten() for frame in targets]\n", - ").flatten() # predicted forces\n", - "\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "c718944f", - "metadata": {}, - "outputs": [ - { - "data": { - "image/png": "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", - "text/plain": [ - "
" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "fig, axs = plt.subplots(1, 2, figsize=(12, 5))\n", - "\n", - "# Parity plot for energies\n", - "axs[0].scatter(e_targets, e_predictions, label='FT')\n", - "#axs[0].scatter(e_targets, e_predictions_petmad, label='PET-MAD')\n", - "axs[0].axline((np.min(e_targets), np.min(e_targets)), slope=1, ls=\"--\", color=\"red\")\n", - "axs[0].set_xlabel(\"Target energy / meV\")\n", - "axs[0].set_ylabel(\"Predicted energy / meV\")\n", - "min_e = np.min(np.array([e_targets, e_predictions])) - 2\n", - "max_e = np.max(np.array([e_targets, e_predictions])) + 2\n", - "#axs[0].set_xlim([min_e, max_e])\n", - "#axs[0].set_ylim([min_e, max_e])\n", - "axs[0].set_title(\"Energy Parity Plot\")\n", - "\n", - "# Parity plot for forces\n", - "axs[1].scatter(f_targets, f_predictions, alpha=0.5, label='FT')\n", - "#axs[1].scatter(f_targets, f_predictions_petmad, alpha=0.5, label='PET-MAD')\n", - "axs[1].axline((np.min(f_targets), np.min(f_targets)), slope=1, ls=\"--\", color=\"red\")\n", - "axs[1].set_xlabel(\"Target force / meV/Ã…\")\n", - "axs[1].set_ylabel(\"Predicted force / meV/Ã…\")\n", - "min_f = np.min(np.array([f_targets, f_predictions])) - 2\n", - "max_f = np.max(np.array([f_targets, f_predictions])) + 2\n", - "#axs[1].set_xlim([min_f, max_f])\n", - "##axs[1].set_ylim([min_f, max_f])\n", - "axs[1].set_title(\"Force Parity Plot\")\n", - "\n", - "fig.tight_layout()\n", - "plt.show()" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "mt-env", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.12.5" - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} From f4431bca67603d66ba559f248a8f89646b8c5cb1 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Thu, 20 Nov 2025 13:52:14 +0100 Subject: [PATCH 10/29] ft concept added --- docs/src/concepts/index.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/src/concepts/index.rst b/docs/src/concepts/index.rst index db689d7518..06372e535d 100644 --- a/docs/src/concepts/index.rst +++ b/docs/src/concepts/index.rst @@ -9,5 +9,6 @@ such as output naming, auxiliary outputs, and wrapper models. :maxdepth: 1 output-naming + fine-tuning loss-functions auxiliary-outputs From e927a3b4628b2aae31a28fbf06808d637722c940 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Fri, 21 Nov 2025 13:04:40 +0100 Subject: [PATCH 11/29] fixed references --- docs/src/concepts/fine-tuning.rst | 14 ++++- examples/0-beginner/02-fine-tuning.py | 86 +++++++++++++++------------ examples/0-beginner/options-ft.yaml | 15 +++-- 3 files changed, 66 insertions(+), 49 deletions(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index dfd6377108..33bacda3a0 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -30,8 +30,7 @@ available pre-trained model defined in an ``options.yaml`` file. In this case, a weights of the model will be adapted to the new dataset. In contrast to to the training continuation, the optimizer and scheduler state will be reset. You can still adjust the training hyperparameters in the ``options.yaml`` file, but the model -architecture will be taken from the checkpoint. - +architecture will be taken from the checkpoint. To set the path to the pre-trained model checkpoint, you need to specify the ``read_from`` parameter in the ``options.yaml`` file: @@ -54,13 +53,22 @@ as this will help stabilizing the training process. I.e. if the default learning training: learning_rate: 1e-5 -Please note, that in the case of the basic fine-tuning, the composition model weights +Please note, that in most use cases you should invoke a new energy head by specifying +a new energy variant. The variant naming follows the simple pattern +``energy/{variantname}``. A reasonable name could be the energy functional or level of +theory your dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even +``energy/dataset1``. Further you can +add a short description for the new variant, that you can specify in your +``options.yaml`` file. + +the case of the basic fine-tuning, the composition model weights will be taken from the checkpoint and not adapted to the new dataset. The basic fine-tuning strategy is a good choice in the case when the level of theory which is used for the original training is the same, or at least similar to the one used for the new dataset. However, since this is not always the case, we also provide more advanced fine-tuning strategies described below. +For most use cases Fine-tuning model Heads diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 768997e5aa..2ff4429235 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -50,12 +50,11 @@ .. code-block:: yaml - architecture: name: pet training: batch_size: 8 - num_epochs: 25 + num_epochs: 50 learning_rate: 1e-4 warmup_fraction: 0.01 finetune: @@ -68,18 +67,18 @@ reader: ase length_unit: angstrom targets: - energy/ft: + energy/finetune: quantity: energy read_from: ethanol_reduced_100.xyz reader: ase key: energy unit: eV + description: 'pbe energy ethanol' forces: - read_from: ethanol_reduced_100.xyz + read_from: ethanol_reduced_100.xyz reader: ase key: forces - validation_set: 0.1 test_set: 0.1 @@ -90,7 +89,7 @@ .. warning:: - Note that in ``targets`` we use the ``energy/ft`` head, differing from the default ``energy`` head. + Note that in ``targets`` we use the ``energy/finetune`` head, differing from the default ``energy`` head. This means, that the model creates a new head with a new composition model for the new reference energies provided in your dataset. While the old energy reference is still available, it is rendered useless, as we trained all weights of the model. If you want to obtain a model with multiple energy heads, you can @@ -125,6 +124,7 @@ import matplotlib.pyplot as plt import numpy as np + # %% # csv_path = "outputs/2025-11-19/18-36-04/train.csv" @@ -143,59 +143,66 @@ for i, h in enumerate(header): structured[h] = data[:, i] -r""" -Now, let's plot the learning curves. -""" # %% # -training_energy_RMSE = structured["training energy/ft RMSE (per atom)"] -training_forces_MAE = structured["training forces[energy/ft] MAE"] -validation_energy_RMSE = structured["validation energy/ft RMSE (per atom)"] -validation_forces_MAE = structured["validation forces[energy/ft] MAE"] +#Now, let's plot the learning curves. + +# %% +# +training_energy_RMSE = structured["training energy/finetune RMSE (per atom)"] +training_forces_MAE = structured["training forces[energy/finetune] MAE"] +validation_energy_RMSE = structured["validation energy/finetune RMSE (per atom)"] +validation_forces_MAE = structured["validation forces[energy/finetune] MAE"] fig, axs = plt.subplots(1, 2, figsize=(12, 5)) -axs[0].plot(training_energy_RMSE, label="training energy/ft RMSE (per atom)") -axs[0].plot(validation_energy_RMSE, label="validation energy/ft RMSE (per atom)") +axs[0].plot(training_energy_RMSE, label="training energy/finetune RMSE (per atom)") +axs[0].plot(validation_energy_RMSE, label="validation energy/finetune RMSE (per atom)") axs[0].set_xlabel("Epochs") axs[0].set_ylabel("energy / meV") +axs[0].set_xscale('log') +axs[0].set_yscale('log') axs[0].legend() -axs[1].plot(training_forces_MAE, label="training forces[energy/ft] MAE") -axs[1].plot(validation_forces_MAE, label="validation forces[energy/ft] MAE") +axs[1].plot(training_forces_MAE, label="training forces[energy/finetune] MAE") +axs[1].plot(validation_forces_MAE, label="validation forces[energy/finetune] MAE") axs[1].set_ylabel("force / meV/A") axs[1].set_xlabel("Epochs") +axs[1].set_xscale('log') +axs[1].set_yscale('log') axs[1].legend() plt.tight_layout() plt.show() -r""" -You can see that the validation loss still decreases, however, for the sake of brevity of this exercise -we only finetuned for 25 epochs. As further check for how well your fine-tuned model performs on a dataset -of choice, we can check the parity plots for energy and force (see :ref:`Parity -plots `) -For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. -Using ``mtt eval`` we can simply run: - -.. code-block:: bash - - mtt eval model-ft.pt options-eval.yaml -o output-ft.xyz - -and reader the energy in the xyz header. Another possibility is to load your fine-tuned model ``model-ft.pt`` -as metatomic model and evaluate energies and forces with ase. -""" +# %% +# +#You can see that the validation loss still decreases, however, for the sake of brevity of this exercise +#we only finetuned for 25 epochs. As further check for how well your fine-tuned model performs on a dataset +#of choice, we can check the parity plots for energy and force (see :ref:`Parity +#plots `) +#For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. +#Using ``mtt eval`` we can simply run: +# +#.. code-block:: bash +# +# mtt eval model-ft.pt options-eval.yaml -o output-ft.xyz +# +#and read the energy in the xyz header. Another possibility is to load your fine-tuned model ``model-ft.pt`` +#as metatomic model and evaluate energies and forces with ase in python. +# # %% # import ase.io from metatomic.torch.ase_calculator import MetatomicCalculator + targets = ase.io.read( "/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz", format="extxyz", index=":", ) calc_ft = MetatomicCalculator( - "model-ft.pt", variants={"energy": "ft"}, extensions_directory=None + "model-ft.pt", variants={"energy": "finetune"}, extensions_directory=None ) # specify variant suffix here e_targets = np.array( @@ -227,6 +234,8 @@ min_e = np.min(np.array([e_targets, e_predictions])) - 2 max_e = np.max(np.array([e_targets, e_predictions])) + 2 axs[0].set_title("Energy Parity Plot") +axs[0].set_xlim(min_e, max_e) +axs[0].set_ylim(min_e, max_e) # Parity plot for forces axs[1].scatter(f_targets, f_predictions, alpha=0.5, label="FT") @@ -236,11 +245,12 @@ min_f = np.min(np.array([f_targets, f_predictions])) - 2 max_f = np.max(np.array([f_targets, f_predictions])) + 2 axs[1].set_title("Force Parity Plot") - +axs[1].set_xlim(min_f, max_f) +axs[1].set_ylim(min_f, max_f) fig.tight_layout() plt.show() -r""" -Further fine-tuning examples can be found in the -`AtomisticCookbook `_ -""" +# %% +# +#Further fine-tuning examples can be found in the +#`AtomisticCookbook `_ diff --git a/examples/0-beginner/options-ft.yaml b/examples/0-beginner/options-ft.yaml index 94289dfe2b..18a6fdf232 100644 --- a/examples/0-beginner/options-ft.yaml +++ b/examples/0-beginner/options-ft.yaml @@ -2,31 +2,30 @@ architecture: name: pet training: batch_size: 8 - num_epochs: 25 + num_epochs: 50 learning_rate: 1e-4 warmup_fraction: 0.01 finetune: method: full read_from: pet-mad-v1.1.0.ckpt - + training_set: systems: - read_from: ../0-beginner/ethanol_reduced_100.xyz + read_from: ethanol_reduced_100.xyz reader: ase length_unit: angstrom targets: - energy/ft: + energy/finetune: quantity: energy - read_from: ../0-beginner/ethanol_reduced_100.xyz + read_from: ethanol_reduced_100.xyz reader: ase key: energy unit: eV + description: 'pbe energy ethanol' forces: - read_from: ../0-beginner/ethanol_reduced_100.xyz + read_from: ethanol_reduced_100.xyz reader: ase key: forces - validation_set: 0.1 test_set: 0.1 - From d5afda8b6e2e782deecd34662ff4ad54feca4833 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Sun, 23 Nov 2025 15:34:25 +0100 Subject: [PATCH 12/29] add variant explanation to concepts --- docs/src/concepts/fine-tuning.rst | 67 ++++++++++++++++++++++--------- 1 file changed, 48 insertions(+), 19 deletions(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index 33bacda3a0..ac427beb3f 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -27,7 +27,7 @@ Basic Fine-tuning The basic way to fine-tune a model is to use the ``mtt train`` command with the available pre-trained model defined in an ``options.yaml`` file. In this case, all the -weights of the model will be adapted to the new dataset. In contrast to to the +weights of the model will be adapted to the new dataset. In contrast to the training continuation, the optimizer and scheduler state will be reset. You can still adjust the training hyperparameters in the ``options.yaml`` file, but the model architecture will be taken from the checkpoint. @@ -57,18 +57,54 @@ Please note, that in most use cases you should invoke a new energy head by speci a new energy variant. The variant naming follows the simple pattern ``energy/{variantname}``. A reasonable name could be the energy functional or level of theory your dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even -``energy/dataset1``. Further you can -add a short description for the new variant, that you can specify in your -``options.yaml`` file. +``energy/dataset1``. Further you can add a short description for the new variant, that +you can specify in your ``options.yaml`` file. -the case of the basic fine-tuning, the composition model weights -will be taken from the checkpoint and not adapted to the new dataset. +.. code-block:: yaml + + training_set: + systems: + read_from: path/to/dataset.xyz + length_unit: angstrom + targets: + energy/: + quantity: energy + key: + unit: + description: "description of your variant" + + +The new energy variant can be selected for evaluation either with ``mtt eval`` by specifying +it in the options.yaml for evaluation: + +.. code-block:: yaml + + systems: path/to/dataset.xyz + targets: + energy/: + key: + unit: + forces: + key: forces + + +When using the finetuned model in simulation engines the default target name expected +by the ``metatomic`` package in order to use the model in ASE and LAMMPS calculations is +``energy``. When loading the model in ``metatomic`` you have to specify which variant +should be used for energy and force prediction. You can find an example for how to do +this in the tutorial :ref:`Fine-tuning ` and more in the +`metatomic documentation`_. + +.. _metatomic documentation: https://docs.metatensor.org/metatomic/latest/engines/index.html + + +Until here, our model would train on all weights of the model, create a new energy head +and a new composition model. The basic fine-tuning strategy is a good choice in the case when the level of theory which is used for the original training is the same, or at least similar to the one used for the new dataset. However, since this is not always the case, we also provide more advanced fine-tuning strategies described below. -For most use cases Fine-tuning model Heads @@ -78,8 +114,7 @@ Adapting all the model weights to a new dataset is not always the best approach. new dataset consist of the same or similar data computed with a slightly different level of theory compared to the pre-trained models' dataset, you might want to keep the learned representations of the crystal structures and only adapt the readout layers -(i.e. the model heads) to the new dataset. - +(i.e. the model heads) to the new dataset. In this case, the ``mtt train`` command needs to be accompanied by the specific training options in the ``options.yaml`` file. The following options need to be set: @@ -108,6 +143,10 @@ We recommend to first start the fine-tuning including all the modules listed abo experiment with their different combinations if needed. You might also consider using a lower learning rate, e.g. ``1e-5`` or even lower, to stabilize the training process. +This is especially interesting, if one wants to obtain a model with multiple ``energy`` +variants. In that case it is recommended to continue training both ``energy`` +variants /heads, to avoid "forgetting" previously learned representations. Thus, you +should specify those variants in the ``targets`` section of your ``options.yaml``. LoRA Fine-tuning ---------------- @@ -164,13 +203,3 @@ We recommend to start with the LoRA parameters listed above and experiment with different values if needed. You might also consider using a lower learning rate, e.g. ``1e-5`` or even lower, to stabilize the training process. - -Fine-tuning on a new level of theory ------------------------------------- - -If the new dataset is computed with a totally different level of theory compared to the -pre-trained model, which includes, for instance, the different composition energies, or -you want to fine-tune the model on a completely new target, you might need to consider -the transfer learning approach and introduce a new target in the ``options.yaml`` file. -More details about this approach can be found in the :ref:`Transfer Learning -` section of the documentation. From 6f8fb520884cb3d69a0e6429bf08298d18f3af4a Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Sun, 23 Nov 2025 15:34:58 +0100 Subject: [PATCH 13/29] fixed formatting in fine tuning example --- examples/0-beginner/02-fine-tuning.py | 57 +++++++++++++++--------- examples/0-beginner/options-ft-eval.yaml | 8 ++++ examples/0-beginner/options-ft.yaml | 2 +- 3 files changed, 45 insertions(+), 22 deletions(-) create mode 100644 examples/0-beginner/options-ft-eval.yaml diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 2ff4429235..569edef6d5 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -1,8 +1,8 @@ r""" .. _fine-tuning-example: -Finetuning example -================== +Fine-tuning a pre-trained model +=============================== .. warning:: @@ -48,8 +48,8 @@ A simple ``options-ft.yaml`` file for this task could look like this: - .. code-block:: yaml + architecture: name: pet training: @@ -60,6 +60,8 @@ finetune: method: full read_from: pet-mad-v1.1.0.ckpt + inherit_heads: + energy/finetune: energy # inherit weights from the "energy" head training_set: systems: @@ -73,7 +75,7 @@ reader: ase key: energy unit: eV - description: 'pbe energy ethanol' + description: "pbe energy ethanol" forces: read_from: ethanol_reduced_100.xyz reader: ase @@ -145,7 +147,7 @@ # %% # -#Now, let's plot the learning curves. +# Now, let's plot the learning curves. # %% # @@ -160,34 +162,47 @@ axs[0].plot(validation_energy_RMSE, label="validation energy/finetune RMSE (per atom)") axs[0].set_xlabel("Epochs") axs[0].set_ylabel("energy / meV") -axs[0].set_xscale('log') -axs[0].set_yscale('log') +axs[0].set_xscale("log") +axs[0].set_yscale("log") axs[0].legend() axs[1].plot(training_forces_MAE, label="training forces[energy/finetune] MAE") axs[1].plot(validation_forces_MAE, label="validation forces[energy/finetune] MAE") axs[1].set_ylabel("force / meV/A") axs[1].set_xlabel("Epochs") -axs[1].set_xscale('log') -axs[1].set_yscale('log') +axs[1].set_xscale("log") +axs[1].set_yscale("log") axs[1].legend() plt.tight_layout() plt.show() # %% # -#You can see that the validation loss still decreases, however, for the sake of brevity of this exercise -#we only finetuned for 25 epochs. As further check for how well your fine-tuned model performs on a dataset -#of choice, we can check the parity plots for energy and force (see :ref:`Parity -#plots `) -#For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. -#Using ``mtt eval`` we can simply run: +# You can see that the validation loss still decreases, however, for the sake of brevity of this exercise +# we only finetuned for 25 epochs. As further check for how well your fine-tuned model performs on a dataset +# of choice, we can check the parity plots for energy and force (see :ref:`Parity +# plots `) +# For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. +# Using ``mtt eval`` we can simply evaluate our new energy head, by specifying it in the options-ft-eval.yaml: +# +# .. code-block:: yaml +# +# systems: ethanol_reduced_100.xyz +# targets: +# energy/finetune: +# key: energy +# unit: eV +# forces: +# key: forces +# +# and then run # -#.. code-block:: bash +# .. code-block:: bash # -# mtt eval model-ft.pt options-eval.yaml -o output-ft.xyz +# mtt eval model-ft.pt options-ft-eval.yaml -o output-ft.xyz # -#and read the energy in the xyz header. Another possibility is to load your fine-tuned model ``model-ft.pt`` -#as metatomic model and evaluate energies and forces with ase in python. +# Then you can simply read the predicted energies in the headers of the xyz file. +# Another possibility is to load your fine-tuned model ``model-ft.pt`` as metatomic model and evaluate energies +# and forces with ASE in Python. # # %% @@ -252,5 +267,5 @@ # %% # -#Further fine-tuning examples can be found in the -#`AtomisticCookbook `_ +# Further fine-tuning examples can be found in the +# `AtomisticCookbook `_ diff --git a/examples/0-beginner/options-ft-eval.yaml b/examples/0-beginner/options-ft-eval.yaml new file mode 100644 index 0000000000..c81a193341 --- /dev/null +++ b/examples/0-beginner/options-ft-eval.yaml @@ -0,0 +1,8 @@ +systems: ethanol_reduced_100.xyz + +targets: + energy/finetune: + key: energy + unit: eV + forces: + key: forces diff --git a/examples/0-beginner/options-ft.yaml b/examples/0-beginner/options-ft.yaml index 18a6fdf232..7f491841c6 100644 --- a/examples/0-beginner/options-ft.yaml +++ b/examples/0-beginner/options-ft.yaml @@ -21,7 +21,7 @@ training_set: reader: ase key: energy unit: eV - description: 'pbe energy ethanol' + description: pbe energy ethanol forces: read_from: ethanol_reduced_100.xyz reader: ase From c2e32e7cacb85a48727b41d91cbcfea71dac3469 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 11:36:33 +0100 Subject: [PATCH 14/29] lint, reformat --- docs/src/concepts/fine-tuning.rst | 176 +++++++++++++----------- docs/src/getting-started/quickstart.rst | 2 +- examples/0-beginner/02-fine-tuning.py | 95 +++++++------ 3 files changed, 145 insertions(+), 128 deletions(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index ac427beb3f..eee4d3bdc2 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -30,7 +30,7 @@ available pre-trained model defined in an ``options.yaml`` file. In this case, a weights of the model will be adapted to the new dataset. In contrast to the training continuation, the optimizer and scheduler state will be reset. You can still adjust the training hyperparameters in the ``options.yaml`` file, but the model -architecture will be taken from the checkpoint. +architecture will be taken from the checkpoint. To set the path to the pre-trained model checkpoint, you need to specify the ``read_from`` parameter in the ``options.yaml`` file: @@ -53,12 +53,12 @@ as this will help stabilizing the training process. I.e. if the default learning training: learning_rate: 1e-5 -Please note, that in most use cases you should invoke a new energy head by specifying -a new energy variant. The variant naming follows the simple pattern -``energy/{variantname}``. A reasonable name could be the energy functional or level of -theory your dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even -``energy/dataset1``. Further you can add a short description for the new variant, that -you can specify in your ``options.yaml`` file. +Please note, that in most use cases you should invoke a new energy head by specifying +a new energy variant. The variant naming follows the simple pattern +``energy/{variantname}``. A reasonable name could be the energy functional or level of +theory your dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even +``energy/dataset1``. Further you can add a short description for the new variant, that +you can specify in ``description`` of your ``options.yaml`` file. .. code-block:: yaml @@ -74,9 +74,9 @@ you can specify in your ``options.yaml`` file. description: "description of your variant" -The new energy variant can be selected for evaluation either with ``mtt eval`` by specifying +The new energy variant can be selected for evaluation either with ``mtt eval`` by specifying it in the options.yaml for evaluation: - + .. code-block:: yaml systems: path/to/dataset.xyz @@ -88,33 +88,106 @@ it in the options.yaml for evaluation: key: forces -When using the finetuned model in simulation engines the default target name expected -by the ``metatomic`` package in order to use the model in ASE and LAMMPS calculations is +When using the finetuned model in simulation engines the default target name expected +by the ``metatomic`` package in order to use the model in ASE and LAMMPS calculations is ``energy``. When loading the model in ``metatomic`` you have to specify which variant -should be used for energy and force prediction. You can find an example for how to do -this in the tutorial :ref:`Fine-tuning ` and more in the +should be used for energy and force prediction. You can find an example for how to do +this in the tutorial :ref:`Fine-tuning ` and more in the `metatomic documentation`_. -.. _metatomic documentation: https://docs.metatensor.org/metatomic/latest/engines/index.html +.. _metatomic documentation: https://docs.metatensor.org/metatomic/latest/engines/index.html Until here, our model would train on all weights of the model, create a new energy head -and a new composition model. +and a new composition model. + +The basic fine-tuning strategy is a good choice for most use cases. Below, we present +a few more advanced topics. + +Inheriting weights from existing heads +-------------------------------------- + +In some cases, the new targets might be similar to the existing targets +in the pre-trained model. For example, if the pre-trained model is trained +on energies and forces computed with the PBE functional, and the new targets +are energies and forces coming from the PBE0 calculations, it might be beneficial +to initialize the new PBE0 heads and last layers with the weights of the PBE +heads and last layers. This can be done by specifying the ``inherit_heads`` +parameter in the ``options.yaml`` file: + +.. code-block:: yaml + + architecture: + training: + finetune: + method: full + read_from: path/to/checkpoint.ckpt + inherit_heads: + energy/: energy # inherit weights from the "energy" head -The basic fine-tuning strategy is a good choice in the case when the level of theory -which is used for the original training is the same, or at least similar to the one used -for the new dataset. However, since this is not always the case, we also provide more -advanced fine-tuning strategies described below. +The ``inherit_heads`` parameter is a dictionary mapping the new trainable +targets specified in the ``training_set/targets`` section to the existing +targets in the pre-trained model. The weights of the corresponding heads and +last layers will be copied from the source heads to the destination heads +instead of random initialization. These weights are still trainable and +will be adapted to the new dataset during the training process. -Fine-tuning model Heads +Multi-fidelity training ----------------------- +Even though the old head is left untouched, it is rendered useless, due to changing +deeper weights of the model. If you want to fine-tune and retain multiple functional +heads, the recommended way is to do full fine-tuning on a new target, but keep +training the old energy head as well. This will leave you with a model capable of +using different variants for energy and force prediction. Again, you are able to select +the preferred head in ``LAMMPS`` or when creating a ``metatomic`` calculator object. +Thus, you should specify both variants in the ``targets`` section of your +``options.yaml``. In the code snippet, we additionally assume that the energy labels +come from different datasets. Please note, if you have both references in one file, +they can be selected by selecting the corresponding keys from the same system. +the same dataset. + +.. code-block:: yaml + + training_set: + - systems: + read_from: dataset_1.xyz + length_unit: angstrom + targets: + energy/: + quantity: energy + key: my_energy_label1 + unit: eV + description: 'my variant1 description' + - systems: + read_from: dataset_2.xyz + length_unit: angstrom + targets: + energy/: + quantity: energy + key: my_energy_label2 + unit: eV + description: 'my variant2 description' + + + +You can find more about setting up training with multiple files in the +:ref:`Training YAML reference `. + + +Training only the head weights can be an alternative, if one wants to keep the old energy +head, but the reference data it was trained are not available. In that case, the +internal model weights are frozen, and only the weights of the new target are trained. + + +Fine-tuning model Heads only +---------------------------- Adapting all the model weights to a new dataset is not always the best approach. If the new dataset consist of the same or similar data computed with a slightly different level of theory compared to the pre-trained models' dataset, you might want to keep the learned representations of the crystal structures and only adapt the readout layers -(i.e. the model heads) to the new dataset. +(i.e. the model heads) to the new dataset. In this case, the ``mtt train`` command needs to be accompanied by the specific training options in the ``options.yaml`` file. The following options need to be set: @@ -142,64 +215,3 @@ edge heads and last layers to be fine-tuned. We recommend to first start the fine-tuning including all the modules listed above and experiment with their different combinations if needed. You might also consider using a lower learning rate, e.g. ``1e-5`` or even lower, to stabilize the training process. - -This is especially interesting, if one wants to obtain a model with multiple ``energy`` -variants. In that case it is recommended to continue training both ``energy`` -variants /heads, to avoid "forgetting" previously learned representations. Thus, you -should specify those variants in the ``targets`` section of your ``options.yaml``. - -LoRA Fine-tuning ----------------- - -If the conceptually new type of structures is introduced in the new dataset, tuning only -the model heads might not be sufficient. In this case, you might need to adapt the -internal representations of the crystal structures. This can be done using the LoRA -technique. However, in this case the model heads will be not adapted to the new dataset, -so conceptually the level of theory should be consistent with the one used for the -pre-trained model. - -What is LoRA? -^^^^^^^^^^^^^ - -LoRA (Low-Rank Adaptation) stands for a Parameter-Efficient Fine-Tuning (PEFT) -technique used to adapt pre-trained models to new tasks by introducing low-rank -matrices into the model's architecture. - -Given a pre-trained model with the weights matrix :math:`W_0`, LoRA introduces -low-rank matrices :math:`A` and :math:`B` of a rank :math:`r` such that the -new weights matrix :math:`W` is computed as: - -.. math:: - - W = W_0 + \frac{\alpha}{r} A B - -where :math:`\alpha` is a regularization factor that controls the influence -of the low-rank matrices on the model's weights. By adjusting the rank :math:`r` -and the regularization factor :math:`\alpha`, you can fine-tune the model -to achieve better performance on specific tasks. - -To use LoRA for fine-tuning, you need to provide the pre-trained model checkpoint with -the ``mtt train`` command and specify the LoRA parameters in the ``options.yaml`` file: - -.. code-block:: yaml - - architecture: - training: - finetune: - method: "lora" - read_from: path/to/pre-trained-model.ckpt - config: - alpha: 0.1 - rank: 4 - -These parameters control the rank of the low-rank matrices introduced by LoRA -(``rank``), and the regularization factor for the low-rank matrices (``alpha``). -By selecting the LoRA rank and the regularization factor, you can control the -amount of adaptation to the new dataset. Using lower values of the rank and -the regularization factor will lead to a more conservative adaptation, which can help -balancing the performance of the model on the original and new datasets. - -We recommend to start with the LoRA parameters listed above and experiment with -different values if needed. You might also consider using a lower learning rate, -e.g. ``1e-5`` or even lower, to stabilize the training process. - diff --git a/docs/src/getting-started/quickstart.rst b/docs/src/getting-started/quickstart.rst index 820d795850..61a80f1044 100644 --- a/docs/src/getting-started/quickstart.rst +++ b/docs/src/getting-started/quickstart.rst @@ -12,5 +12,5 @@ Quickstart For a more detailed description on training please checkout our :ref:`label_basic_usage` and the rest of the - documentation. If you want to fine-tune an existing model + documentation. If you want to fine-tune an existing model check out :ref:`label_fine_tuning_concept` diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 569edef6d5..e62aa33ff0 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -14,10 +14,11 @@ Fine-tuning a pretrained model allows you to obtain a model better suited for your specific system. You need to provide a dataset of structures that have been evaluated at a higher reference level of theory, usually DFT. Fine-tuning -a universal model such as PET-MAD allows for reasonable model performance even if little training -data is available. -It requires using a pre-trained model checkpoint with the ``mtt train`` command and setting the -new targets corresponding to the new level of theory in the ``options.yaml`` file. +a universal model such as PET-MAD allows for reasonable model performance even if little +training data is available. +It requires using a pre-trained model checkpoint with the ``mtt train`` command and +setting the new targets corresponding to the new level of theory in the ``options.yaml`` +file. In order to obtain a pretrained model, you can use a PET-MAD checkpoint from huggingface @@ -26,21 +27,22 @@ wget https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt -Next, we set up the ``options.yaml`` file. Here we specify to fine-tune on a small model dataset -containing structures of ethanol, labelled with energies and forces. -We can specify the fine-tuning method in the ``finetune`` block in the ``training`` options -of the ``architecture``. Here, the basic ``full`` option is chosen, which finetunes all weights -of the model. All available fine-tuning methods are found in the concepts page -:ref:`Fine-tuning `. This section discusses implementation details, -options and recommended use cases. Other fine-tuning options can be simply substituted in this script, -by changing the ``finetune`` block. +Next, we set up the ``options.yaml`` file. Here we specify to fine-tune on a small model +dataset containing structures of ethanol, labelled with energies and forces. +We can specify the fine-tuning method in the ``finetune`` block in the ``training`` +options of the ``architecture``. Here, the basic ``full`` option is chosen, which +finetunes all weights of the model. All available fine-tuning methods are found in the +concepts page :ref:`Fine-tuning `. This section discusses +implementation details, options and recommended use cases. Other fine-tuning options can +be simply substituted in this script, by changing the ``finetune`` block. .. note:: - Since our dataset has energies and forces obtained from reference calculations, different from - the reference of the pretrained model, it is recommended to create a new energy head. - Using this so-called energy variant can be simply invoked by requesting a new target in the options - file. Follow the nomenclature energy/{yourname} + Since our dataset has energies and forces obtained from reference calculations, + different from the reference of the pretrained model, it is recommended to create a + new energy head. Using this so-called energy variant can be simply invoked by + requesting a new target in the options file. Follow the nomenclature + energy/{yourname}. Furthermore, you need to specify the checkpoint, that you want to fine-tune in @@ -85,31 +87,34 @@ test_set: 0.1 -In this example, we specified generic but reasonable ``num_epochs`` and ``learning_rate`` -parameters. The ``learning_rate`` is chosen to be relatively low to stabilise -training. +In this example, we specified generic but reasonable ``num_epochs`` and +``learning_rate`` parameters. The ``learning_rate`` is chosen to be relatively low +to stabilise training. .. warning:: - Note that in ``targets`` we use the ``energy/finetune`` head, differing from the default ``energy`` head. - This means, that the model creates a new head with a new composition model for the new reference energies - provided in your dataset. While the old energy reference is still available, it is rendered useless, - as we trained all weights of the model. If you want to obtain a model with multiple energy heads, you can - simply train on multiple energy references simultaneously. This and other more advanced fine-tuning - strategies are discussed in :ref:`Fine-tuning concepts `. + Note that in ``targets`` we use the ``energy/finetune`` head, differing from the + default ``energy`` head. This means, that the model creates a new head with a new + composition model for the new reference energies provided in your dataset. While + the old energy reference is still available, it is rendered useless, as we trained + all weights of the model. If you want to obtain a model with multiple energy heads, + you can simply train on multiple energy references simultaneously. This and other + more advanced fine-tuning strategies are discussed in + :ref:`Fine-tuning concepts `. -We assumed that the pre-trained model is trained on the dataset ``ethanol_reduced_100.xyz`` in which -energies are written in the ``energy`` key of the ``info`` dictionary of the -energies. Additionally, forces should be provided with corresponding keys +We assumed that the pre-trained model is trained on the dataset +``ethanol_reduced_100.xyz`` in which energies are written in the ``energy`` key of +the ``info`` dictionary of the dataset. +Additionally, forces should be provided with corresponding keys which you can specify in the ``options-ft.yaml`` file under ``targets``. -Further information on specifying targets can be found in the :ref:`data section of the Training YAML Reference -`. +Further information on specifying targets can be found in the :ref:`data section of +the Training YAML Reference `. .. note:: - It is important that the ``length_unit`` is set to ``angstrom`` and the ``energy`` ``unit`` is ``eV`` in order - to match the units of your reference data. + It is important that the ``length_unit`` is set to ``angstrom`` and the ``energy`` + ``unit`` is ``eV`` in order to match the units of your reference data. After setting up your ``options-ft.yaml`` file, you can then simply run: @@ -118,13 +123,16 @@ mtt train options-ft.yaml -o model-ft.pt -You can check finetuning training curves by parsing the ``train.csv`` that is written by ``mtt train`` +You can check finetuning training curves by parsing the ``train.csv`` that is written +by ``mtt train`` """ # %% # +import ase.io import matplotlib.pyplot as plt import numpy as np +from metatomic.torch.ase_calculator import MetatomicCalculator # %% @@ -177,12 +185,13 @@ # %% # -# You can see that the validation loss still decreases, however, for the sake of brevity of this exercise -# we only finetuned for 25 epochs. As further check for how well your fine-tuned model performs on a dataset -# of choice, we can check the parity plots for energy and force (see :ref:`Parity -# plots `) -# For evaluation, we can compare performance of our fine-tuned model and the base model PET-MAD. -# Using ``mtt eval`` we can simply evaluate our new energy head, by specifying it in the options-ft-eval.yaml: +# You can see that the validation loss still decreases, however, for the sake of brevity +# of this exercise we only finetuned for a few epochs. As further check for how well +# your fine-tuned model performs on a dataset of choice, we can check the parity plots +# for energy and force (see :ref:`Parity plots `). +# For evaluation, we can compare performance of our fine-tuned model and the base model +# PET-MAD. Using ``mtt eval`` we can simply evaluate our new energy head, by specifying +# it in the options-ft-eval.yaml: # # .. code-block:: yaml # @@ -201,16 +210,12 @@ # mtt eval model-ft.pt options-ft-eval.yaml -o output-ft.xyz # # Then you can simply read the predicted energies in the headers of the xyz file. -# Another possibility is to load your fine-tuned model ``model-ft.pt`` as metatomic model and evaluate energies -# and forces with ASE in Python. +# Another possibility is to load your fine-tuned model ``model-ft.pt`` as ``metatomic`` +# model and evaluate energies and forces with ASE in Python. # # %% # -import ase.io -from metatomic.torch.ase_calculator import MetatomicCalculator - - targets = ase.io.read( "/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz", format="extxyz", From b30d446c84f89358c186a6a8873929dcbee521f5 Mon Sep 17 00:00:00 2001 From: Markus Fasching Date: Mon, 24 Nov 2025 13:51:06 +0100 Subject: [PATCH 15/29] Update docs/src/concepts/fine-tuning.rst Co-authored-by: Philip Loche --- docs/src/concepts/fine-tuning.rst | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index eee4d3bdc2..40a4055657 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -5,8 +5,7 @@ Fine-tune a pre-trained model .. warning:: - This section of the documentation is only relevant for PET model so far. - + Finetuning may not be supported by every architecture and if supported the syntax to start a finetuning may be different from how it is explained here. This section describes the process of fine-tuning a pre-trained model to adapt it to new tasks or datasets. Fine-tuning is a common technique used in machine learning, where a model is trained on a large dataset and then From 83c74d70d402c981491d66b2760bb25b70eb1196 Mon Sep 17 00:00:00 2001 From: Markus Fasching Date: Mon, 24 Nov 2025 13:51:46 +0100 Subject: [PATCH 16/29] Update docs/src/concepts/fine-tuning.rst Co-authored-by: Philip Loche --- docs/src/concepts/fine-tuning.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index 40a4055657..8821ff656a 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -134,7 +134,7 @@ will be adapted to the new dataset during the training process. Multi-fidelity training ----------------------- -Even though the old head is left untouched, it is rendered useless, due to changing +So far the old head is left untouched, but it is rendered useless, due to changing deeper weights of the model. If you want to fine-tune and retain multiple functional heads, the recommended way is to do full fine-tuning on a new target, but keep training the old energy head as well. This will leave you with a model capable of From 331bb0746bc7cec0b6442be5da820573a9de47b7 Mon Sep 17 00:00:00 2001 From: Markus Fasching Date: Mon, 24 Nov 2025 13:52:09 +0100 Subject: [PATCH 17/29] Update docs/src/getting-started/quickstart.rst Co-authored-by: Philip Loche --- docs/src/getting-started/quickstart.rst | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/docs/src/getting-started/quickstart.rst b/docs/src/getting-started/quickstart.rst index 61a80f1044..77384422d7 100644 --- a/docs/src/getting-started/quickstart.rst +++ b/docs/src/getting-started/quickstart.rst @@ -8,9 +8,13 @@ Quickstart :start-after: :end-before: +.. hint:: + + If you want to fine-tune an existing model + check out :ref:`label_fine_tuning_concept`. + .. note:: - For a more detailed description on training please checkout + For a more detailed descriptions on the training pleases, checkout our :ref:`label_basic_usage` and the rest of the - documentation. If you want to fine-tune an existing model - check out :ref:`label_fine_tuning_concept` + documentation. From 3a4390a8132e2e79a9e478ead10cf214fbf5125b Mon Sep 17 00:00:00 2001 From: Markus Fasching Date: Mon, 24 Nov 2025 13:54:06 +0100 Subject: [PATCH 18/29] Update docs/src/concepts/fine-tuning.rst Co-authored-by: Philip Loche --- docs/src/concepts/fine-tuning.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index 8821ff656a..8122485f90 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -55,7 +55,7 @@ as this will help stabilizing the training process. I.e. if the default learning Please note, that in most use cases you should invoke a new energy head by specifying a new energy variant. The variant naming follows the simple pattern ``energy/{variantname}``. A reasonable name could be the energy functional or level of -theory your dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even +theory your finetuning dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even ``energy/dataset1``. Further you can add a short description for the new variant, that you can specify in ``description`` of your ``options.yaml`` file. From 6ffa862a9c891f261e9a4303c0e250de5091ef3a Mon Sep 17 00:00:00 2001 From: Markus Fasching Date: Mon, 24 Nov 2025 13:56:55 +0100 Subject: [PATCH 19/29] Update docs/src/concepts/fine-tuning.rst Co-authored-by: Philip Loche --- docs/src/concepts/fine-tuning.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index 8122485f90..222a85dd6e 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -56,7 +56,7 @@ Please note, that in most use cases you should invoke a new energy head by speci a new energy variant. The variant naming follows the simple pattern ``energy/{variantname}``. A reasonable name could be the energy functional or level of theory your finetuning dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even -``energy/dataset1``. Further you can add a short description for the new variant, that +``energy/dataset1``. Further we recommend adding a short :attr:`description` for the new variant, that you can specify in ``description`` of your ``options.yaml`` file. .. code-block:: yaml From 98f135cb02d0577922f9cfb763d910e749252dd1 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 13:57:27 +0100 Subject: [PATCH 20/29] added subprocess and glob for example --- docs/src/concepts/fine-tuning.rst | 7 ++++++- examples/0-beginner/02-fine-tuning.py | 25 +++++++++++++++++-------- 2 files changed, 23 insertions(+), 9 deletions(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index eee4d3bdc2..6b1f337065 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -57,7 +57,12 @@ Please note, that in most use cases you should invoke a new energy head by speci a new energy variant. The variant naming follows the simple pattern ``energy/{variantname}``. A reasonable name could be the energy functional or level of theory your dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even -``energy/dataset1``. Further you can add a short description for the new variant, that +``energy/dataset1``. You can find more about implementing and using variants in +`metatomic`_. + +.. _metatomic documentation: https://docs.metatensor.org/metatomic/latest/outputs/variants.html + +Further you can add a short description for the new variant, that you can specify in ``description`` of your ``options.yaml`` file. .. code-block:: yaml diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index e62aa33ff0..a14679ba61 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -118,17 +118,21 @@ After setting up your ``options-ft.yaml`` file, you can then simply run: - -.. code-block:: bash - - mtt train options-ft.yaml -o model-ft.pt - -You can check finetuning training curves by parsing the ``train.csv`` that is written -by ``mtt train`` """ +#.. code-block:: bash +# +# mtt train options-ft.yaml -o model-ft.pt +# +#You can check finetuning training curves by parsing the ``train.csv`` that is written +#by ``mtt train``. We remove the old outputs folder from other examples, which +#is not necessary for the normal usage. + # %% # +import subprocess +import glob + import ase.io import matplotlib.pyplot as plt import numpy as np @@ -137,7 +141,12 @@ # %% # -csv_path = "outputs/2025-11-19/18-36-04/train.csv" +#csv_path = "outputs/2025-11-19/18-36-04/train.csv" +# Here, we run ``mtt train`` as a subprocess, and delete the old outputs folder +# line, e.g. ``mtt train options-model.yaml -o model.pt``. +subprocess.run(["rm", "-rf", "outputs"]) +subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True) +csv_path = glob.glob("outputs/*/*/train.csv")[-1] with open(csv_path, "r") as f: header = f.readline().strip().split(",") f.readline() # skip units row From 866e28c81afa27901aea2b9c8836215779c35474 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 13:58:44 +0100 Subject: [PATCH 21/29] changed labels --- docs/src/concepts/fine-tuning.rst | 2 +- examples/0-beginner/02-fine-tuning.py | 19 +++++++++---------- examples/0-beginner/04-parity_plot.py | 2 -- 3 files changed, 10 insertions(+), 13 deletions(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index 6b1f337065..b4e2310237 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -60,7 +60,7 @@ theory your dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even ``energy/dataset1``. You can find more about implementing and using variants in `metatomic`_. -.. _metatomic documentation: https://docs.metatensor.org/metatomic/latest/outputs/variants.html +.. _metatomic: https://docs.metatensor.org/metatomic/latest/outputs/variants.html Further you can add a short description for the new variant, that you can specify in ``description`` of your ``options.yaml`` file. diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index a14679ba61..1b3055f42a 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -1,5 +1,4 @@ r""" -.. _fine-tuning-example: Fine-tuning a pre-trained model =============================== @@ -118,15 +117,15 @@ After setting up your ``options-ft.yaml`` file, you can then simply run: -""" -#.. code-block:: bash -# -# mtt train options-ft.yaml -o model-ft.pt -# -#You can check finetuning training curves by parsing the ``train.csv`` that is written -#by ``mtt train``. We remove the old outputs folder from other examples, which -#is not necessary for the normal usage. +.. code-block:: bash + + mtt train options-ft.yaml -o model-ft.pt + +You can check finetuning training curves by parsing the ``train.csv`` that is written +by ``mtt train``. We remove the old outputs folder from other examples, which +is not necessary for the normal usage. +""" # %% # @@ -141,7 +140,7 @@ # %% # -#csv_path = "outputs/2025-11-19/18-36-04/train.csv" + # Here, we run ``mtt train`` as a subprocess, and delete the old outputs folder # line, e.g. ``mtt train options-model.yaml -o model.pt``. subprocess.run(["rm", "-rf", "outputs"]) diff --git a/examples/0-beginner/04-parity_plot.py b/examples/0-beginner/04-parity_plot.py index c36f78be0d..6c6ed88033 100644 --- a/examples/0-beginner/04-parity_plot.py +++ b/examples/0-beginner/04-parity_plot.py @@ -1,6 +1,4 @@ """ -.. _parity-plot-example: - Model validation with parity plots ================================== From c843b3aa34c41a0533ab1479844c73ed22139574 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 14:34:41 +0100 Subject: [PATCH 22/29] typos, lint --- docs/src/concepts/fine-tuning.rst | 48 ++++++++++++++++----------- examples/0-beginner/02-fine-tuning.py | 15 +++++---- examples/0-beginner/options-ft.yaml | 4 +-- 3 files changed, 40 insertions(+), 27 deletions(-) diff --git a/docs/src/concepts/fine-tuning.rst b/docs/src/concepts/fine-tuning.rst index 222a85dd6e..3a26a92d8c 100644 --- a/docs/src/concepts/fine-tuning.rst +++ b/docs/src/concepts/fine-tuning.rst @@ -5,14 +5,16 @@ Fine-tune a pre-trained model .. warning:: - Finetuning may not be supported by every architecture and if supported the syntax to start a finetuning may be different from how it is explained here. -This section describes the process of fine-tuning a pre-trained model to -adapt it to new tasks or datasets. Fine-tuning is a common technique used -in machine learning, where a model is trained on a large dataset and then -fine-tuned on a smaller dataset to improve its performance on specific tasks. -So far the fine-tuning capabilities are only available for PET model. + Finetuning may not be supported by every architecture and if supported the syntax to + start a finetuning may be different from how it is explained here. + This section describes the process of fine-tuning a pre-trained model to adapt it to + new tasks or datasets. Fine-tuning is a common technique used in machine learning, + where a model is trained on a large dataset and then fine-tuned on a smaller dataset + to improve its performance on specific tasks. So far the fine-tuning capabilities are + only available for PET model. -There is a complete example in :ref:`Fine-tune example `. +There is a complete example in the tutorial section +:ref:`sphx_glr_generated_examples_0-beginner_02-fine-tuning.py`. .. note:: @@ -53,11 +55,19 @@ as this will help stabilizing the training process. I.e. if the default learning learning_rate: 1e-5 Please note, that in most use cases you should invoke a new energy head by specifying -a new energy variant. The variant naming follows the simple pattern -``energy/{variantname}``. A reasonable name could be the energy functional or level of -theory your finetuning dataset was trained on, e.g. ``energy/pbe``, ``energy/SCAN`` or even -``energy/dataset1``. Further we recommend adding a short :attr:`description` for the new variant, that -you can specify in ``description`` of your ``options.yaml`` file. +a new energy variant. A variant is a version of a target quantity, such as ``energy``. +A model can have multiple variants, that can be selected during training and inference. +More on variants can be found in `metatomic`_ + +.. _metatomic: https://docs.metatensor.org/metatomic/latest/engines/index.html + +Variant names follow the simple pattern ``energy/{variantname}``, where we used +``energy`` as the target quantity. A reasonable name could be the energy functional or +level of theory your finetuning dataset was trained on, e.g. ``energy/pbe``, +``energy/SCAN`` or even ``energy/dataset1``. Further we recommend adding a short +:attr:`description` for the new variant, that you can specify in ``description`` of +your ``options.yaml`` file. + .. code-block:: yaml @@ -73,8 +83,8 @@ you can specify in ``description`` of your ``options.yaml`` file. description: "description of your variant" -The new energy variant can be selected for evaluation either with ``mtt eval`` by specifying -it in the options.yaml for evaluation: +The new energy variant can be selected for evaluation either with ``mtt eval`` by +specifying it in the options.yaml for evaluation: .. code-block:: yaml @@ -86,12 +96,12 @@ it in the options.yaml for evaluation: forces: key: forces - When using the finetuned model in simulation engines the default target name expected -by the ``metatomic`` package in order to use the model in ASE and LAMMPS calculations is -``energy``. When loading the model in ``metatomic`` you have to specify which variant -should be used for energy and force prediction. You can find an example for how to do -this in the tutorial :ref:`Fine-tuning ` and more in the +by the ``metatomic`` package in order to use the model in ASE and LAMMPS calculations +is ``energy``. When loading the model in ``metatomic`` you have to specify which +variant should be used for energy and force prediction. You can find an example for how +to do this in the tutorial +(see :ref:`sphx_glr_generated_examples_0-beginner_02-fine-tuning.py`) and more in the `metatomic documentation`_. .. _metatomic documentation: https://docs.metatensor.org/metatomic/latest/engines/index.html diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 1b3055f42a..7319632f8c 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -55,8 +55,8 @@ name: pet training: batch_size: 8 - num_epochs: 50 - learning_rate: 1e-4 + num_epochs: 10 + learning_rate: 1e-3 warmup_fraction: 0.01 finetune: method: full @@ -86,8 +86,10 @@ test_set: 0.1 -In this example, we specified generic but reasonable ``num_epochs`` and -``learning_rate`` parameters. The ``learning_rate`` is chosen to be relatively low +In this example, we specified a low number of :attr:`num_epochs` and a relatively high +:attr:`learning_rate`, for short compilation time. Usually, the ``learning_rate`` is +chosen to be relatively low. Typically lower, than the ``learning_rate`` that the model +has been per-trained on. to stabilise training. .. warning:: @@ -129,8 +131,8 @@ # %% # -import subprocess import glob +import subprocess import ase.io import matplotlib.pyplot as plt @@ -196,7 +198,8 @@ # You can see that the validation loss still decreases, however, for the sake of brevity # of this exercise we only finetuned for a few epochs. As further check for how well # your fine-tuned model performs on a dataset of choice, we can check the parity plots -# for energy and force (see :ref:`Parity plots `). +# for energy and force +# (see :ref:`sphx_glr_generated_examples_0-beginner_04-parity_plot.py`). # For evaluation, we can compare performance of our fine-tuned model and the base model # PET-MAD. Using ``mtt eval`` we can simply evaluate our new energy head, by specifying # it in the options-ft-eval.yaml: diff --git a/examples/0-beginner/options-ft.yaml b/examples/0-beginner/options-ft.yaml index 7f491841c6..6035788aa9 100644 --- a/examples/0-beginner/options-ft.yaml +++ b/examples/0-beginner/options-ft.yaml @@ -2,8 +2,8 @@ architecture: name: pet training: batch_size: 8 - num_epochs: 50 - learning_rate: 1e-4 + num_epochs: 10 + learning_rate: 1e-3 warmup_fraction: 0.01 finetune: method: full From 24ae8f5d3c4fb4ea139ff0752f8e364b97b55f24 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 15:33:06 +0100 Subject: [PATCH 23/29] add stderr print --- examples/0-beginner/02-fine-tuning.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 7319632f8c..954e4c08a5 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -146,7 +146,10 @@ # Here, we run ``mtt train`` as a subprocess, and delete the old outputs folder # line, e.g. ``mtt train options-model.yaml -o model.pt``. subprocess.run(["rm", "-rf", "outputs"]) -subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True) +result = subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True + capture_output=True, text=True) +print("STDOUT:\n", result.stdout) +print("STDERR:\n", result.stderr) csv_path = glob.glob("outputs/*/*/train.csv")[-1] with open(csv_path, "r") as f: header = f.readline().strip().split(",") From 45dcf987afada9aca75808b85eb45d32bc759b8a Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 15:43:29 +0100 Subject: [PATCH 24/29] typo --- examples/0-beginner/02-fine-tuning.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 954e4c08a5..0b13f31c84 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -146,8 +146,8 @@ # Here, we run ``mtt train`` as a subprocess, and delete the old outputs folder # line, e.g. ``mtt train options-model.yaml -o model.pt``. subprocess.run(["rm", "-rf", "outputs"]) -result = subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True - capture_output=True, text=True) +result = subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], + check=True, capture_output=True, text=True) print("STDOUT:\n", result.stdout) print("STDERR:\n", result.stderr) csv_path = glob.glob("outputs/*/*/train.csv")[-1] From adfeed85f8a92171ae6dc98020b78504c19738e4 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 16:27:06 +0100 Subject: [PATCH 25/29] clean-up --- examples/0-beginner/02-fine-tuning.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 0b13f31c84..05b8962f7f 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -146,10 +146,8 @@ # Here, we run ``mtt train`` as a subprocess, and delete the old outputs folder # line, e.g. ``mtt train options-model.yaml -o model.pt``. subprocess.run(["rm", "-rf", "outputs"]) -result = subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], - check=True, capture_output=True, text=True) -print("STDOUT:\n", result.stdout) -print("STDERR:\n", result.stderr) +subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True) + csv_path = glob.glob("outputs/*/*/train.csv")[-1] with open(csv_path, "r") as f: header = f.readline().strip().split(",") From d897d1658c7e7403f892cc67c41affd7fb530d9a Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 16:34:39 +0100 Subject: [PATCH 26/29] try catch --- examples/0-beginner/02-fine-tuning.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 05b8962f7f..5f327f44fd 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -146,8 +146,14 @@ # Here, we run ``mtt train`` as a subprocess, and delete the old outputs folder # line, e.g. ``mtt train options-model.yaml -o model.pt``. subprocess.run(["rm", "-rf", "outputs"]) -subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True) - +#subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True) +try: + subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], + check=True, capture_output=True, text=True) +except subprocess.CalledProcessError as e: + print("STDOUT:\n", e.stdout) + print("STDERR:\n", e.stderr) + raise csv_path = glob.glob("outputs/*/*/train.csv")[-1] with open(csv_path, "r") as f: header = f.readline().strip().split(",") From 8278d39e9f6f4e63da33f50cf79b78a58f236554 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 16:45:37 +0100 Subject: [PATCH 27/29] add wget subprocess --- examples/0-beginner/02-fine-tuning.py | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index 5f327f44fd..b5134a65db 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -143,17 +143,17 @@ # %% # -# Here, we run ``mtt train`` as a subprocess, and delete the old outputs folder -# line, e.g. ``mtt train options-model.yaml -o model.pt``. +# Here, we get the PET-MAD ckpt, run ``mtt train`` as a subprocess, and delete the old +# outputs folder. +subprocess.run([ + "wget", + "https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt", +]) subprocess.run(["rm", "-rf", "outputs"]) -#subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True) -try: - subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], - check=True, capture_output=True, text=True) -except subprocess.CalledProcessError as e: - print("STDOUT:\n", e.stdout) - print("STDERR:\n", e.stderr) - raise +subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True) + +# %% +# csv_path = glob.glob("outputs/*/*/train.csv")[-1] with open(csv_path, "r") as f: header = f.readline().strip().split(",") From c28e0ffb41f30352f8f655f86fd069b37c9c9c52 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 16:55:20 +0100 Subject: [PATCH 28/29] format --- examples/0-beginner/02-fine-tuning.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index b5134a65db..ea3494c595 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -145,10 +145,12 @@ # Here, we get the PET-MAD ckpt, run ``mtt train`` as a subprocess, and delete the old # outputs folder. -subprocess.run([ - "wget", - "https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt", -]) +subprocess.run( + [ + "wget", + "https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt", + ] +) subprocess.run(["rm", "-rf", "outputs"]) subprocess.run(["mtt", "train", "options-ft.yaml", "-o", "model-ft.pt"], check=True) From 16e1cd9c87c974dcb0130665276718a755b20643 Mon Sep 17 00:00:00 2001 From: MarkusFas Date: Mon, 24 Nov 2025 17:12:59 +0100 Subject: [PATCH 29/29] error in filepath --- examples/0-beginner/02-fine-tuning.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/0-beginner/02-fine-tuning.py b/examples/0-beginner/02-fine-tuning.py index ea3494c595..e549538706 100644 --- a/examples/0-beginner/02-fine-tuning.py +++ b/examples/0-beginner/02-fine-tuning.py @@ -237,7 +237,7 @@ # %% # targets = ase.io.read( - "/Users/markusfasching/EPFL/Work/metatrain/tests/resources/ethanol_reduced_100.xyz", + "ethanol_reduced_100.xyz", format="extxyz", index=":", )