diff --git a/README.md b/README.md index 996fa812..7cdcbdb4 100644 --- a/README.md +++ b/README.md @@ -11,16 +11,17 @@ For examples and more information see [documentation](https://libatoms.github.io # Recent changes -Renames: +v0.2.0: -- `generic.run()` -> `generic.calculate()` -- `wfl.map.run()` -> `wfl.map.map()` -- `wfl.generate.md.sample()` -> `wfl.generate.md.md()` -- `wfl.generate.optimize.run()` -> `wfl.generate.optimize.optimize()` -- `wfl.generate.buildcell.run()` -> `wfl.generate.buildcell.buildcell()` -- `wfl.generate.minimahopping.run()` -> `wfl.generate.minimahopping.minimahopping()` -- `phonopy.run()` -> `phonopy.phonopy()` -- `smiles.run()` -> `smiles.smiles()` -- `wfl.descriptors.quippy.calc()` -> `wfl.descriptors.quippy.calculate()` +- Change all wfl operations to use explicit random number generator [pull 285](https://github.com/libAtoms/workflow/pull/285), to improve reproducibility of scripts and reduce the chances that on script rerun, cached jobs will not be recognized due to uncontrolled change in random seed (as in [issue 283](https://github.com/libAtoms/workflow/issues/283) and [issue 284](https://github.com/libAtoms/workflow/issues/284)). Note that this change breaks backward compatibility because many functions now _require_ an `rng` argument, for example + ```python + rng = np.random.default_rng(1) + md_configs = md.md(..., rng=rng, ...) + ``` +v0.1.0: +- make it possible to fire off several remote autoparallellized ops without waiting for their jobs to finish +- multi-pass calclation in `Vasp`, to allow for things like GGA followed by HSE +- MACE fitting, including remote jobs +- various bug fixes diff --git a/complete_pytest.tin b/complete_pytest.tin index 4baf8319..1f5fd97d 100755 --- a/complete_pytest.tin +++ b/complete_pytest.tin @@ -5,7 +5,7 @@ module load compiler/gnu python/system python_extras/quippy lapack/mkl module load python_extras/torch/cpu if [ -z "$WFL_PYTEST_EXPYRE_INFO" ]; then - echo "To override partition used, set WFL_PYTEST_EXPYRE_INFO='{"resources" : {"partitions": "DESIRED_PARTITION"}}'" 1>&2 + echo "To override partition used, set WFL_PYTEST_EXPYRE_INFO='{\"resources\" : {\"partitions\": \"DESIRED_PARTITION\"}}'" 1>&2 fi if [ ! -z $WFL_PYTHONPATH_EXTRA ]; then @@ -66,7 +66,7 @@ echo "summary line $l" # ===== 152 passed, 17 skipped, 3 xpassed, 78 warnings in 4430.81s (1:13:50) ===== lp=$( echo $l | sed -E -e 's/ in .*//' -e 's/\s*,\s*/\n/g' ) -declare -A expected_n=( ["passed"]="160" ["skipped"]="21" ["warnings"]=828 ["xfailed"]=2 ["xpassed"]=1 ) +declare -A expected_n=( ["passed"]="163" ["skipped"]="21" ["warnings"]=801 ["xfailed"]=2 ["xpassed"]=1 ) IFS=$'\n' for out in $lp; do out_n=$(echo $out | sed -e 's/^=* //' -e 's/ .*//' -e 's/,//') diff --git a/docs/source/examples.daisy_chain_mlip_fitting.ipynb b/docs/source/examples.daisy_chain_mlip_fitting.ipynb index 6bd46241..6f755f0b 100644 --- a/docs/source/examples.daisy_chain_mlip_fitting.ipynb +++ b/docs/source/examples.daisy_chain_mlip_fitting.ipynb @@ -1,7 +1,6 @@ { "cells": [ { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -22,7 +21,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -88,19 +86,14 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "nbsphinx": "hidden" - }, + "metadata": {}, "outputs": [], "source": [ "# set random seed, so that MD runs, etc are reproducible and we can check for RMSEs. \n", - "# this cell is hidden from tutorials. \n", - "random_seed = 20230301\n", - "np.random.seed(random_seed)" + "rng = np.random.default_rng(20230301)" ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -127,7 +120,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -157,7 +149,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -196,15 +187,16 @@ "metadata": {}, "outputs": [], "source": [ - "# regenerate smiles_confgis with a random seed set for testing purposes\n", + "# regenerate smiles_configs with a random seed set for testing purposes\n", "# this cell is hidden from docs. \n", "\n", "outputs = OutputSpec(\"1.ch.rdkit.xyz\", overwrite=True)\n", - "smiles_configs = smiles.smiles(all_smiles, outputs=outputs, randomSeed=random_seed)" + "# set seed for smiles generation to a value from our (reproducible) random number generator\n", + "smiles_configs = smiles.smiles(all_smiles, outputs=outputs, randomSeed=int(rng.integers(np.iinfo(np.int32).max,\n", + " dtype=np.int32)))" ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -252,7 +244,7 @@ "# add random seet for testing purposes\n", "# this cell is hidden from tutorials. \n", "\n", - "md_params[\"autopara_rng_seed\"] = random_seed" + "md_params[\"rng\"] = rng" ] }, { @@ -272,7 +264,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -301,7 +292,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -353,7 +343,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -373,7 +362,7 @@ " inputs=md_soap_global,\n", " outputs=outputs,\n", " num=100, # target number of structures to pick\n", - " at_descs_info_key=\"SOAP\")\n", + " at_descs_info_key=\"SOAP\", rng=rng)\n", " \n", "\n", "train_fname = \"6.1.train.xyz\"\n", @@ -402,7 +391,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -482,7 +470,9 @@ "# set to None for github testing purposes\n", "# This cell is hidden from being rendered in the docs. \n", "# remote_info = None\n", - "gap_params[\"rnd_seed\"] = random_seed " + "\n", + "# set seed for gap fitting to a value from our (reproducible) random number generator\n", + "gap_params[\"rnd_seed\"] = rng.integers(2 ** 31) " ] }, { @@ -501,7 +491,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -528,11 +517,14 @@ " num_cores = 2,\n", " partitions = \"standard\")\n", "\n", + "# note - set OMP_NUM_THREADS to prevent GAP evaluation from using OpenMP, \n", + "# as it clashes with multiprocessing.pool, which wfl uses\n", "remote_info = RemoteInfo(\n", " sys_name = \"github\",\n", " job_name = \"gap-eval\",\n", " resources = resources,\n", " check_interval = 10, \n", + " env_vars = [\"OMP_NUM_THREADS=1\"],\n", " input_files = [\"gap.xml*\"])\n", "\n", "gap_calc_autopara_info = AutoparaInfo(\n", @@ -549,7 +541,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -629,13 +620,13 @@ "\n", "ref_errors = {\n", " 'atomization_energy/atom': {\n", - " 'train': {'RMSE': 0.01784008096943666, 'MAE': 0.014956982529185385, 'count': 50}, \n", - " '_ALL_': {'RMSE': 0.01810274269833562, 'MAE': 0.015205129586306461, 'count': 100}, \n", - " 'test': {'RMSE': 0.018361647458989924, 'MAE': 0.015453276643427535, 'count': 50}}, \n", + " 'train': {'RMSE': 0.026086070005729697, 'MAE': 0.02188233965637977, 'count': 50},\n", + " '_ALL_': {'RMSE': 0.02631013293566519, 'MAE': 0.02217457525203221, 'count': 100},\n", + " 'test': {'RMSE': 0.026532303741682858, 'MAE': 0.02246681084768465, 'count': 50}},\n", " 'forces/comp': {\n", - " 'train': {'RMSE': 0.6064186755127647, 'MAE': 0.440771517768513, 'count': 5037}, \n", - " '_ALL_': {'RMSE': 0.6150461768441347, 'MAE': 0.44579797424459006, 'count': 10074}, \n", - " 'test': {'RMSE': 0.6235543194385854, 'MAE': 0.450824430720667, 'count': 5037}}\n", + " 'train': {'RMSE': 0.6700484048236104, 'MAE': 0.48912067870708253, 'count': 5097},\n", + " '_ALL_': {'RMSE': 0.674843619212047, 'MAE': 0.49305958821652923, 'count': 10188},\n", + " 'test': {'RMSE': 0.6796105918104188, 'MAE': 0.49700313992928696, 'count': 5091}}\n", "}\n", "\n", "print(errors)\n", @@ -659,7 +650,7 @@ ], "metadata": { "kernelspec": { - "display_name": "dev", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, @@ -673,9 +664,8 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.8.13" + "version": "3.9.16" }, - "orig_nbformat": 4, "vscode": { "interpreter": { "hash": "793ab331f77558158f2e16fabf356357fde3f61b8f3bb6d95e9b59dbfcb88650" diff --git a/docs/source/examples.select_fps.ipynb b/docs/source/examples.select_fps.ipynb index e445ec04..c138880c 100644 --- a/docs/source/examples.select_fps.ipynb +++ b/docs/source/examples.select_fps.ipynb @@ -29,8 +29,10 @@ "metadata": {}, "outputs": [], "source": [ - "import wfl, pathlib\n", + "import numpy as np\n", "import yaml\n", + "import pathlib\n", + "import wfl\n", "from wfl.configset import ConfigSet, OutputSpec\n", "from wfl.descriptors.quippy import calculate as calc_descriptors\n", "from wfl.select.by_descriptor import greedy_fps_conf_global\n", @@ -53,7 +55,7 @@ "# Step 2: Sampling\n", "fps_out = OutputSpec(files=work_dir/\"out_fps.xyz\")\n", "nsamples = 8\n", - "selected_configs = greedy_fps_conf_global(inputs=md_desc, outputs=fps_out, num=nsamples, at_descs_info_key='desc', keep_descriptor_info=False)" + "selected_configs = greedy_fps_conf_global(inputs=md_desc, outputs=fps_out, num=nsamples, at_descs_info_key='desc', keep_descriptor_info=False, rng=np.random.default_rng())" ] }, { diff --git a/examples/iterative_gap_fit/batch_gap_fit.py b/examples/iterative_gap_fit/batch_gap_fit.py index c9929bbf..e0acdefd 100644 --- a/examples/iterative_gap_fit/batch_gap_fit.py +++ b/examples/iterative_gap_fit/batch_gap_fit.py @@ -76,7 +76,7 @@ def get_ref_error(in_file, out_file, gap_file, **kwargs): return error -def run_md(atoms, out_file, gap_file, **kwargs): +def run_md(atoms, out_file, gap_file, rng, **kwargs): """ Generates new configs via the wfl.generate_configs.md sample function. @@ -91,7 +91,7 @@ def run_md(atoms, out_file, gap_file, **kwargs): in_config = ConfigSet(atoms) out_config = OutputSpec(files=out_file) calculator = (Potential, None, {'param_filename': gap_file}) - sample_md(in_config, out_config, calculator=calculator, **kwargs) + sample_md(in_config, out_config, calculator=calculator, rng=rng, **kwargs) return None @@ -305,6 +305,7 @@ def get_file_names(GAP_dir, MD_dir, fit_idx, calc='md'): def main(max_count=5, verbose=False): workdir = os.path.join(os.path.dirname(__file__)) + rng = np.random.default_rng(1) ### GAP parameters gap_params = os.path.join(workdir, 'multistage_gap_params.json') @@ -367,7 +368,7 @@ def main(max_count=5, verbose=False): if calc == 'md': # Run an MD to create new structures - run_md(md_configs, files["calc_out"], files["gap"], **md_params) + run_md(md_configs, files["calc_out"], files["gap"], rng=rng, **md_params) elif calc == 'optimize': # Run an ase relaxation, to create new structures. run_optimize(md_configs, files["calc_out"], files["gap"], **optimize_params) diff --git a/setup.py b/setup.py index 4bb9a6d9..c1e24213 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ setuptools.setup( name="wfl", - version="0.1.0b", + version="0.2.0", packages=setuptools.find_packages(exclude=["tests"]), install_requires=["click>=7.0", "numpy", "ase>=3.21", "pyyaml", "spglib", "docstring_parser", "expyre-wfl @ https://github.com/libAtoms/ExPyRe/tarball/main", diff --git a/tests/assets/cli_rss/job.test_cli_rss_create_ref.slurm b/tests/assets/cli_rss/job.test_cli_rss_create_ref.slurm index f9a395f2..febe6185 100644 --- a/tests/assets/cli_rss/job.test_cli_rss_create_ref.slurm +++ b/tests/assets/cli_rss/job.test_cli_rss_create_ref.slurm @@ -6,7 +6,7 @@ #SBATCH --exclusive #SBATCH --output=test_cli_rss_create_ref.stdout #SBATCH --error=test_cli_rss_create_ref.stderr -#SBATCH --time=2:00:00 +#SBATCH --time=6:00:00 pwd @@ -21,8 +21,8 @@ export OMP_NUM_THREADS=1 export OPENBLAS_NUM_THREADS=1 export MKL_NUM_THREADS=1 -export VASP_COMMAND=vasp.serial -export VASP_COMMAND_GAMMA=vasp.gamma_serial +export ASE_VASP_COMMAND=vasp.serial +export ASE_VASP_COMMAND_GAMMA=vasp.gamma.serial export VASP_PP_PATH=$VASP_PATH/pot/rev_54/PBE export GRIF_BUILDCELL_CMD=$HOME/src/work/AIRSS/airss-0.9.1/src/buildcell/src/buildcell diff --git a/tests/assets/cli_rss/run_iter_0/DFT_evaluated_fitting.ALL.xyz b/tests/assets/cli_rss/run_iter_0/DFT_evaluated_fitting.ALL.xyz index 00600a83..6b3ada9d 100644 --- a/tests/assets/cli_rss/run_iter_0/DFT_evaluated_fitting.ALL.xyz +++ b/tests/assets/cli_rss/run_iter_0/DFT_evaluated_fitting.ALL.xyz @@ -1,996 +1,990 @@ -12 -Lattice="5.24129 0.0 0.0 -2.620644999999999 4.539090288601341 0.0 0.0 0.0 8.22997" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_p26a14lf REF_energy=-18.94139947 REF_stress="0.7318688102092671 0.7244256901217667 0.6624141375250308 0.001401519795538387 -0.00029986510461006976 -0.0004227068109768289" pbc="T T T" -Li 3.53175859 0.01153619 1.10734228 0.13910174 0.25628502 -0.50565310 -Li 1.05386855 1.48741769 1.01915973 -0.24008853 0.09552784 0.15814937 -Li 3.63620276 3.07963857 0.99562598 -0.29137147 -0.15376017 -0.10331088 -Li 4.39397992 1.46449126 7.14082360 0.05442309 -0.35730471 0.17473075 -Li 1.78720423 2.81156707 7.01490479 -0.46572473 0.34386541 0.70492204 -Li 1.70297355 -0.07592049 7.21882131 0.20707174 0.12199509 -0.46859105 -Cu -1.81636296 2.90749864 5.54345988 0.21830994 -0.26236452 -1.54093389 -Cu 0.85983442 4.51585788 5.25442018 0.23392163 0.05687445 -0.59732644 -Cu 0.78871023 1.53143876 5.28179565 -0.35456214 0.08926886 -0.74336477 -Cu -0.84484225 4.44904119 2.80390562 0.04715768 0.01056533 0.98356763 -Cu -0.90331916 1.70557432 2.83172527 0.44063659 0.03371432 0.74565531 -Cu 1.61978946 3.13098351 2.71099063 0.01112448 -0.23466692 1.19215502 -22 -Lattice="6.2444 0.0 0.0 -3.1221999999999985 5.407809031391549 0.0 0.0 0.0 10.51923" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=6 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_qstjvf8l REF_energy=-36.97289922 REF_stress="0.6647687700674255 0.6485846402321939 0.6790338950937712 -0.008288866856245167 -0.004149146182572982 -0.006855587690772526" pbc="T T T" -Li 1.75274035 1.14373240 7.39556133 -0.35976433 -0.13109683 0.05320740 -Li 3.42544387 3.33071332 7.30737878 -0.71642041 0.45129429 0.05252934 -Li 4.54831146 0.97286502 7.28384504 0.17807817 -0.66732151 -0.05151686 -Li 3.02551512 3.30778689 3.14186455 -0.32477185 0.39164533 -0.07575433 -Li 1.87820604 0.70479352 3.01594574 -0.22560284 0.49516199 0.45876270 -Li 4.48510232 1.05627572 3.21986225 0.49202582 -0.21507258 0.02582584 -Li 4.38137474 2.44078267 0.14656488 0.63070673 0.28339436 -0.07631714 -Li 1.74964460 2.58876586 -0.14247482 -0.48515789 0.10351043 0.11758117 -Li 3.06776142 0.25487575 -0.11509936 -0.21409339 -0.56706105 0.03028054 -Li 0.03756949 3.54514233 6.58028900 0.26882259 0.12626717 -0.29438595 -Li -0.06017097 3.79043402 3.90842191 0.23574769 -0.53135111 0.02893752 -Cu -0.25571725 2.26480620 8.53748883 0.87906688 -1.24876172 0.73157726 -Cu -1.13619472 4.25042334 8.52675459 -0.42641706 1.81094746 0.70153712 -Cu 1.32671429 4.26052212 8.67671003 -1.63919661 -0.95809086 -0.55606727 -Cu 1.14551687 4.41627999 1.71180460 -1.54363803 -0.93052928 0.25208421 -Cu -1.37901196 4.14061158 1.96536903 0.45344822 -0.46276281 -0.89458296 -Cu 0.18430861 2.00624769 1.89206520 0.40830564 3.40362036 0.71919721 -Cu -1.86191299 2.48477095 5.32078263 -0.22796635 -0.04085945 -0.45000764 -Cu 1.92650409 2.64559116 5.17569325 0.13979892 -0.42019304 0.03896149 -Cu -0.03092155 5.74381865 5.35716951 0.02248321 0.51913136 0.01321403 -Cu 6.19648258 -0.01856590 9.25863218 1.60273916 0.82344578 0.85364476 -Cu -0.11962066 0.08125258 1.28558833 0.85180574 -2.23531827 -1.67870845 -14 -Lattice="6.33604 0.0 0.0 -0.9492244631037287 6.2645331669842275 0.0 -2.693407644807051 -3.1322664397051825 5.76066524786778" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_84l0q8wo REF_energy=-23.12385221 REF_stress="0.7056527349060167 0.6777822700269925 0.6433935980823918 0.006651295401301615 0.0030677134631672694 -0.013486242683538227" pbc="T T T" -Li 3.20988418 -1.48714836 4.47542623 -0.25986161 -0.40125196 -0.78144553 -Li 1.86479877 -0.25185808 1.32659417 -0.08076721 0.13183450 0.21523136 -Li -0.32449834 1.73568868 1.30306043 -0.41955571 -0.17906153 0.57553351 -Li -1.87588102 2.85748214 4.36408440 -0.09276582 -0.20440631 -0.29097115 -Li -1.29186713 -1.72182828 2.28168123 -0.11312417 -0.06418150 0.01308240 -Li 1.32111514 1.50048261 3.33791697 0.08515137 0.06291496 0.58256147 -Li 4.71372907 5.44614247 0.14656488 -0.03730571 -0.00480976 -0.26244894 -Cu 3.40724799 1.91151487 1.76919503 -0.14652792 0.88119964 1.42498307 -Cu -1.37841483 0.55530237 3.73389604 0.81547915 -0.32638736 -1.53811753 -Cu 0.77398770 -1.28756835 3.81982602 -0.34155590 1.25742518 -1.83450087 -Cu 1.30926051 3.86170447 1.91032013 0.45175591 -0.98647990 0.34237252 -Cu 3.52280924 0.72347958 -0.12208436 0.93773267 -1.21564688 0.50674909 -Cu 0.11126436 3.48772633 -0.13281860 -0.27167359 1.40150959 0.97933993 -Cu 2.99494770 3.53389178 0.01713683 -0.52698148 -0.35265868 0.06763066 +20 +Lattice="5.33854 0.0 0.0 -2.6692682141963657 6.290465225846253 0.0 0.0 -1.8677262901368215 9.82041807193725" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=4 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 0" vasp_rundir=run_iter_0/run_VASP_ugiy1wtx REF_energy=-32.99820103 REF_stress="0.6795781539842577 0.680631518768196 0.6586738781040639 0.00244070857059906 3.517570988637909e-05 -0.005836860929433929" pbc="T T T" +Li 2.27738291 1.33746522 0.53610866 -0.00407175 0.58590687 0.01821664 +Li 3.26313231 0.39401317 5.35813514 -0.64009364 0.44343434 0.22872490 +Li -1.64355300 4.77626677 0.47094507 -0.32927178 0.10156512 0.14108307 +Li 1.85573301 3.71931838 5.38152857 0.05775334 0.46994667 0.12330270 +Li 0.65238086 2.06729094 7.16406464 0.28174528 0.28224988 0.12236599 +Li -0.68441132 3.09119900 2.45777212 0.03776442 0.30587437 -0.33156414 +Li 1.33222925 3.91452252 9.33473658 0.24140911 -0.03807325 -0.74918821 +Li -1.44560599 4.99636886 4.13548785 0.22726556 0.22255787 -0.21075551 +Li -0.13896150 1.94547423 4.63749786 -0.04371512 -0.01982352 0.39970197 +Li 0.12209464 0.94045496 9.63363688 -0.00707459 -0.14675111 -0.02572459 +Cu 0.27225305 5.65193719 1.56911582 -0.01052449 -0.39386906 0.87081560 +Cu -0.43819153 4.61510072 6.35859022 0.76558930 0.19371607 -0.60297357 +Cu -1.50136110 4.24663734 8.31411089 -0.07539280 2.91402079 2.98227071 +Cu 1.54193702 5.45031416 3.55385728 -0.17038420 0.22436283 -0.14370792 +Cu 4.69254403 0.04803769 7.17204781 0.06386859 -0.57291892 0.38340409 +Cu 0.56244756 0.96594733 2.51540320 0.27262602 -0.70200564 -0.46451131 +Cu 2.71909603 2.13419092 3.62955585 -0.39171907 -0.14883492 -0.49439490 +Cu 2.61529927 1.30893959 8.56852412 0.16721194 -0.57894901 0.28581410 +Cu 1.88758363 3.75201929 1.88171054 -0.13880863 -0.26554827 0.06074172 +Cu 3.52313791 2.75815448 6.97339584 -0.30417748 -2.87686109 -2.59362133 +24 +Lattice="4.50638 0.0 0.0 -1.156537341779197 7.587886968548642 0.0 0.0 0.0 11.50809" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 1" vasp_rundir=run_iter_0/run_VASP_nic9w__r REF_energy=-37.46299134 REF_stress="0.6142875062604334 0.6497462778106218 0.6528166156910633 0.007596186788646967 -0.0009432454639398019 0.01058335380123904" pbc="T T T" +Li 1.26258479 3.25323695 4.54029843 0.33074764 0.02639242 -0.48065165 +Li 0.61431095 0.50346477 4.45211588 -0.92959930 0.38743691 -0.32528075 +Li 2.29485057 4.39756706 6.98561299 -0.79594348 0.05354860 0.49252075 +Li 2.94209070 7.01466509 6.98598745 0.24433304 0.04392983 0.13492424 +Li 3.39497372 3.03189634 2.63450399 0.35920137 0.67929903 1.35965395 +Li 2.75429508 0.46943601 2.83842051 0.11108036 0.06223165 -0.15909764 +Li -0.11173724 4.22343224 8.84765910 -0.00606904 -0.02544666 -0.51092851 +Li 0.51674119 7.02392066 8.55861941 0.46815021 -0.29294014 0.08233643 +Li -0.34356580 2.65191746 6.51490348 0.09221882 -0.33124043 0.06784514 +Li 2.00161866 1.09305441 6.60083346 0.05240687 0.40949631 0.02627726 +Li 3.57879953 5.13228959 4.87673744 0.16340189 -0.04225240 -0.39944431 +Li 1.28002270 6.51702318 4.75600280 0.34066795 -0.61199799 0.34536930 +Cu 0.07418261 0.64526028 10.02211335 -0.12582960 1.23277123 -0.46760972 +Cu 1.64131120 3.02656285 10.17206878 -0.62232625 -0.25197651 -0.56184364 +Cu 3.28498158 6.71654930 1.20530585 1.35064881 1.62245109 0.95936504 +Cu 1.65623316 4.58910690 1.45887027 0.31844753 -0.12294814 0.72815852 +Cu 2.33190063 0.63663791 10.72700993 0.04974712 2.77069022 -2.01610834 +Cu -0.66112570 2.91330936 10.75576916 0.31903710 0.50932683 -0.93569268 +Cu 1.15540381 6.86807305 0.72956672 -2.26394297 -0.70532754 3.74118031 +Cu 3.94153889 4.64001176 0.91104298 0.15523684 -1.53640584 -0.55980727 +Cu 3.58597216 5.92676663 10.37098206 -1.16433817 -0.04444168 0.07009450 +Cu 1.27125374 5.51775051 10.61723956 1.37309935 -2.27699681 -1.76416448 +Cu -0.29124794 1.74290773 1.06263805 -0.27737530 -1.70995185 0.55970312 +Cu 1.89445628 2.18752860 1.18027810 0.45699919 0.15435186 -0.38679959 +6 +Lattice="4.34639 0.0 0.0 0.0 4.95653 0.0 0.0 -2.478264999999999 4.292480894619684" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=7 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 2" vasp_rundir=run_iter_0/run_VASP_7qmq0thp REF_energy=-9.99347734 REF_stress="0.6795760362277283 0.6921834553585317 0.7086275649391875 -0.011743687266267218 0.006193610230715458 0.002188498711365044" pbc="T T T" +Li 1.54642600 1.22269447 3.92704100 0.05880403 -0.41798662 0.27211469 +Li 4.54665062 0.22488501 1.26707261 -0.69465111 0.37474781 0.18843180 +Li 3.10347239 -1.40807778 3.38525590 -0.58467288 -0.74347835 -0.94316237 +Cu 0.82693462 2.99143889 2.24573931 -0.51768531 0.66623733 0.14446373 +Cu 3.69446788 2.75324732 0.34303775 0.59601624 0.68135220 0.82042252 +Cu 2.16524638 1.35115589 1.51606381 1.14218902 -0.56087237 -0.48227037 14 -Lattice="5.50293 0.0 0.0 -2.7514649999999987 4.765677175247501 0.0 0.0 0.0 8.84092" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=9 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_fqt2fqdm REF_energy=-22.40737095 REF_stress="0.6701305577370712 0.6773572724136459 0.6716380237608821 -0.00045675101639830397 -0.0017671180275906822 -9.448134371378789e-05" pbc="T T T" -Li 1.20113971 1.39383356 1.41274481 -0.58374639 -0.06282189 -0.61995690 -Li 3.86042925 0.26995594 1.32456226 0.25433822 -0.23525587 0.02859763 -Li 3.55272090 3.14138986 1.30102852 -0.16378597 0.30043161 0.25910638 -Li 2.16238584 3.01830462 7.44637107 -0.11438105 0.40194630 0.28314369 -Li 4.37565738 1.21633196 7.32045226 0.45516609 0.22549965 0.07074499 -Li 1.73857443 0.19208816 7.52436878 -0.28678203 -0.07175786 -0.38743934 -Li -0.09080241 -0.14123037 4.56702488 0.41587773 0.81627664 -0.35631657 -Cu 1.88139735 2.66094192 3.24194341 -0.54274900 1.05879005 -0.02663136 -Cu 2.19790905 0.33288841 3.26931887 -0.36327045 -1.15870981 -0.10851504 -Cu 4.13564249 1.72962805 3.35524885 1.00734180 0.17235951 -0.52717342 -Cu 1.34468665 1.97491974 5.45515205 -1.60789672 -0.25872473 -0.02691206 -Cu 3.49318392 2.73644359 5.33441741 1.66468306 0.15831675 0.83022844 -Cu 3.27146904 0.12582914 5.32368317 -0.43082340 -0.96780293 0.74317180 -Cu 0.01968585 3.25096493 8.85805683 0.29602810 -0.37854743 -0.16204825 +Lattice="6.15094 0.0 0.0 -3.075469999999999 5.326870297153856 0.0 0.0 0.0 6.67538" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 3" vasp_rundir=run_iter_0/run_VASP_1mhp9e5x REF_energy=-24.56215972 REF_stress="0.6821830421007228 0.6758783412151511 0.6983168950258096 0.006144003833413071 -0.004025782043167859 0.0018974352705771304" pbc="T T T" +Li -0.43433160 1.68581009 1.22291391 -0.16977232 0.17304002 0.29569637 +Li -1.20923772 4.87279561 1.13473136 -0.26064906 0.04168487 0.34412329 +Li 2.00346408 4.13463714 1.11119761 -0.22247767 -0.28939837 0.53450598 +Li 5.39946346 1.63460542 5.10627901 0.41138768 0.30860875 0.02549724 +Li 1.88280547 -0.33401677 4.98036020 0.05317131 -0.31544174 0.17944330 +Li 1.96636455 3.68732874 5.18427672 -0.52128409 0.57194203 -0.55476369 +Li -0.09080241 -0.14123037 3.34617397 0.07029761 -0.00808968 -0.30377797 +Cu 1.72068488 1.83377878 6.56043578 -0.95237061 -0.73569529 0.13936405 +Cu 3.73165198 2.91473996 6.58781124 1.29193881 0.50293705 0.12416023 +Cu 3.73462796 0.53613224 6.67374123 0.13334367 -0.12824917 -0.27455740 +Cu 0.55389951 5.82891106 3.50029228 -0.01696431 0.06567423 -0.42431901 +Cu 1.39929749 2.05548279 3.37955764 1.42372699 -1.41842422 0.10018283 +Cu -2.09825148 2.84086150 3.36882340 -0.83379452 0.00573044 -0.28266323 +Cu 0.01968582 3.62509370 2.78376943 -0.40655349 1.22568107 0.09710802 12 -Lattice="4.35339 0.0 0.0 0.9595956197077354 7.147552355109946 0.0 0.9744347367575773 0.9071654733799043 7.1491425325144835" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=10 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_zp1v6nzg REF_energy=-18.47217569 REF_stress="0.5827992957878518 0.5941614274490356 0.6197921187266896 0.010126134365822348 -0.02197338405950606 0.026179187291508883" pbc="T T T" -Li 4.69485417 6.36570468 0.95171936 -0.44160049 -0.13860994 -0.03419332 -Li 1.79454059 1.65177138 6.23877833 -0.60214341 0.71797344 -0.17094071 -Li 5.72654308 6.32947698 5.23582207 -0.35075717 -0.19711990 -0.26204589 -Li 0.77305457 1.75564255 1.81980005 -0.51513601 0.06938360 0.11085608 -Li 3.41612540 5.08714113 3.84430399 0.59318619 0.04922659 0.59935034 -Li 2.83926243 2.67496556 3.16377149 -0.38939706 -0.04952922 -0.46619376 -Cu 2.37768512 6.44783782 2.24515563 0.20944729 0.14946871 -0.45373238 -Cu 3.79635520 1.47240246 4.90807696 0.16085942 -0.10495424 0.64898081 -Cu 4.75117652 4.94973457 7.36422132 -0.34397005 -0.58983219 0.30349397 -Cu 1.51937537 3.05601165 -0.35934752 -0.98021406 2.32281057 -1.28785311 -Cu 3.33175098 6.64749556 6.49306576 0.68993711 -0.53660314 0.33771635 -Cu 2.78972762 1.67470458 0.53264269 1.96978822 -1.69221427 0.67456161 -18 -Lattice="4.35752 0.0 0.0 -0.36757090979786694 4.56403249795292 0.0 -1.8413237443751251 -1.846306155935779 11.760001770040429" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=15 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_lb8tadyv REF_energy=-30.79123193 REF_stress="0.7917892950257686 0.8211507193214937 0.8017686931847658 0.004249300034474701 -0.021991475535579105 0.002119743938283287" pbc="T T T" -Li 0.13022005 2.38999573 1.92915485 0.04581664 -0.03348520 -0.50882360 -Li 1.09645537 0.28985085 9.00470909 -0.38285207 -0.35994067 -0.00711587 -Li 1.06291572 0.20688656 3.38704717 -0.13092918 0.20585283 -0.20378965 -Li -1.21725820 1.85920342 8.96662872 0.01580413 -0.00106615 -0.08363258 -Li -1.20594873 -0.57240148 7.43651513 0.23500232 0.13587132 -0.09869510 -Li 0.54707066 2.57571170 10.77970532 0.64047197 0.40190726 -0.82530791 -Li -1.67708393 4.03235909 10.56974139 -0.04848395 0.15243431 -0.15506058 -Li 0.91650398 -0.51586917 5.90933969 -0.00474472 0.54901252 0.77962268 -Li 1.82952248 1.86265663 5.14363475 0.23142099 0.00647979 0.76275864 -Cu 2.81707635 1.74182033 11.46176238 -0.25598495 -0.87628409 -0.48277148 -Cu -0.36439443 1.78769519 6.41516244 -1.68848651 -1.79962911 -0.02114390 -Cu 0.86265551 0.49265799 11.60634650 -0.25948980 -0.03520798 0.45115614 -Cu 0.92586544 2.41334686 7.93346187 1.33550554 0.88019343 1.47575638 -Cu -0.27506595 2.57694972 4.31724380 2.03673942 -1.15405891 -1.27949749 -Cu 1.24019241 5.17190579 0.92979438 -0.62187536 0.74144602 1.44013776 -Cu 3.71493616 0.00433951 1.53163713 0.35097370 -0.36102135 0.11136578 -Cu 2.29288612 2.77453021 2.98415591 -1.26923590 -0.12248937 -1.41775478 -Cu -1.32534341 -0.34795588 4.83287772 -0.22965227 1.66998536 0.06279556 -10 -Lattice="4.05991 0.0 0.0 1.6217922405329375 3.924175727276641 0.0 0.8538117585692074 0.645028479621907 8.908472340502922" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=16 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_fpdveh8d REF_energy=-16.92866542 REF_stress="0.7174947419130384 0.7531291445680294 0.7394450269087337 0.01946143088421229 0.008293135586615596 -0.0006508867664535579" pbc="T T T" -Li 3.37898555 4.42188387 1.85452014 -0.42831149 0.34139916 0.17716465 -Li 3.35850285 0.11007857 7.09530735 -0.21417926 0.10734856 -0.05705664 -Li 5.44340674 0.90359682 5.40061280 -0.28236672 -0.02128396 0.14191461 -Li 1.30428454 3.69600909 3.41433913 0.08485923 -0.61630580 -0.17389101 -Li 3.29195323 2.09327408 4.28174439 0.06731615 0.46408450 0.29723779 -Cu 3.31425383 -0.88890479 0.50012352 0.17375079 0.33195357 -0.39176119 -Cu 3.07422901 5.21559551 8.58633843 2.35934830 0.05823807 -1.26588499 -Cu 2.71102383 2.57610226 6.70244968 0.33015872 -0.02128775 0.18662295 -Cu 3.74747427 2.01094702 1.94844849 -0.26425947 -1.04017482 2.63623800 -Cu 2.87842092 1.90202399 -0.02916937 -1.82631625 0.39602847 -1.55058418 -16 -Lattice="2.97545 0.0 0.0 0.0 9.14172 0.0 0.0 0.0 11.20703" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=17 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_imsnnf_c REF_energy=-23.73166874 REF_stress="0.6269771072108258 0.5525133754779105 0.5971629432292362 -0.0008827932773689866 0.000751436036682929 0.0018071979096500872" pbc="T T T" -Li 0.79351011 8.00130639 3.89915891 -0.28990573 -0.09815229 -0.20944452 -Li 0.89614168 1.10317184 7.34922625 -0.06198700 0.60276264 0.13115378 -Li 2.38953259 8.09187630 7.32569251 0.02802646 -0.81141284 -0.09192952 -Li 2.28586731 1.08024541 3.78781708 0.08226783 0.52172786 -0.02013700 -Li 0.76808253 5.50611915 1.59663316 0.03185670 0.97015598 0.05498592 -Li 0.68765755 3.34298971 9.46932979 0.12134245 -0.45981422 -0.05859590 -Li 2.14076129 5.55621681 9.58446993 -0.18489044 0.46299992 -0.06621995 -Li 2.20898607 3.45102564 1.62665013 -0.15849153 -0.67355597 0.04024080 -Cu 1.39444937 5.73129592 6.64869179 -0.24880470 1.30182441 1.58399530 -Cu 1.48645744 3.36145247 4.41406948 -0.24273017 0.27915020 -1.47430953 -Cu 1.46639170 5.90543148 4.44188913 0.45001108 -0.68248883 -1.42331602 -Cu 1.42079127 3.50377083 6.64170678 0.19412716 -1.16287944 1.46753442 -Cu 3.03517372 7.79640933 9.91393525 0.55203328 0.32642611 -0.82195657 -Cu 3.03397348 1.22319032 1.17741297 0.61011593 -0.07625368 1.40471028 -Cu -0.05040219 7.96226597 1.01242394 -0.34683791 0.00768865 0.99763410 -Cu -0.11082178 1.10327978 10.15246608 -0.53613342 -0.50817850 -1.51434560 -6 -Lattice="4.50817 0.0 0.0 0.691257222857554 4.856218300359577 0.0 1.5357720054070962 1.31271882523325 5.245554139048238" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=23 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_eh0pa5be REF_energy=-10.61649686 REF_stress="-0.019942934527434095 -0.01616948850312421 0.0033167300976758834 -0.006190899555785105 -0.00426338090402873 -6.193355258826157e-05" pbc="T T T" -Li 3.62823918 2.11757760 2.28164127 -0.25073025 -0.01747473 -0.10469806 -Li 1.47679830 0.66775224 2.56055204 -0.22348581 0.02113227 0.29981040 -Li 0.20508380 1.67320492 -0.44085498 -0.12947653 -0.28587063 -0.38659952 -Li 4.32426884 4.34632811 3.47358622 -0.12256626 -0.34028408 0.02238453 -Li 4.55248088 6.17293046 5.17494885 0.51213701 0.20846033 0.32456833 -Li 1.26824228 3.18454083 1.31217608 0.21412184 0.41403683 -0.15546567 +Lattice="5.4648 0.0 0.0 -2.732399999999999 4.7326556266012005 0.0 0.0 0.0 7.07704" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=9 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 4" vasp_rundir=run_iter_0/run_VASP_4liwud16 REF_energy=-18.25244164 REF_stress="0.7134538084691543 0.7179302509517683 0.7574291779854188 0.0026622669028026308 0.0027508806911683034 0.004945425084310406" pbc="T T T" +Li 4.32524186 1.34229048 6.13570783 0.12823079 -0.17270983 -0.20179434 +Li 2.30488634 3.00127835 6.04752528 -0.55936226 0.55240582 -0.28138940 +Li 1.92696830 0.42858802 6.02399154 -0.15732410 -0.68017770 -0.21489128 +Li -1.48891444 3.33019694 0.95952805 -0.31300917 0.31164994 0.17644246 +Li 0.60401287 1.51663391 0.83360924 0.11478101 -0.02092664 0.27562374 +Li 0.90712422 4.27952796 1.03752576 0.23585378 0.21281361 0.22952865 +Cu 0.51996031 1.78939166 4.58043588 -0.32063786 0.18350581 -0.71051349 +Cu 0.73247329 4.30303346 4.29139619 0.41410909 0.00609330 -0.40164330 +Cu -1.42025191 3.24950085 4.31877165 -0.15726966 0.09890692 -0.46879554 +Cu 2.15920709 2.74196973 2.61399962 -1.19138266 2.72178626 0.40651411 +Cu 1.91717842 0.62160280 2.64181927 -1.04601333 -2.58475564 0.70785558 +Cu 3.99244255 1.57650153 2.52108463 2.85202438 -0.62859184 0.48306280 +14 +Lattice="3.65834 0.0 0.0 -1.430408267988451 6.736745283278141 0.0 -1.6445458855886579 -2.8282815795903242 8.07598592475516" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=15 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 5" vasp_rundir=run_iter_0/run_VASP_tj1nrhc4 REF_energy=-23.49482035 REF_stress="0.7473082900386808 0.73090288701459 0.7204329813548607 0.00951285917053871 -0.0027695707716570875 -0.0037432503334154264" pbc="T T T" +Li 1.80406143 2.20015095 -0.53648668 0.03137861 0.33233527 -0.82888239 +Li 1.45117238 -0.37934089 2.76857093 -0.08156856 0.22132190 -0.03531584 +Li 0.02282118 3.48757972 1.00055962 -0.31994753 0.54946411 -0.19452875 +Li 2.17013661 1.25716527 6.50101081 -0.47844909 -0.03225698 -0.09162419 +Li 1.74441947 -1.27068150 5.18632383 -0.07700031 0.34737760 0.40924047 +Li 1.63910108 4.29759709 2.79489871 0.29511108 -0.07682792 -0.01316052 +Li 3.42961881 0.55934654 0.91367694 0.16539542 -0.05372101 -0.01357600 +Cu 1.66970313 1.95878112 1.77955815 0.43905232 -0.15123288 -0.78793611 +Cu 0.29595079 2.25197040 7.93313021 0.14778151 -0.38052887 0.32022852 +Cu 0.32628786 2.57035187 5.47282862 0.41280767 1.74094463 1.12428191 +Cu -0.16812347 0.66250667 4.67849272 -0.15846759 -3.96890060 0.58113819 +Cu -0.06017583 -3.02870741 7.33099269 -0.26291350 -0.60448517 1.59392120 +Cu -0.11680519 2.09448307 3.13998034 -0.39756631 1.63227581 -0.28728890 +Cu -1.52002695 4.04792200 5.20267086 0.28438628 0.44423412 -1.77649757 22 -Lattice="8.06169 0.0 0.0 0.0 8.76812 0.0 0.0 -4.384059999999998 7.593414663430414" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_v1hy2yw8 REF_energy=-35.79771411 REF_stress="0.005740304377558423 -0.005114113040738736 -0.005440531048098539 0.0006629071952564596 -0.00022881340623791483 -0.0018107866775333241" pbc="T T T" -Li 3.43434375 7.00228729 -0.04734640 -0.13220174 0.34705199 -0.37563192 -Li 3.53697532 5.33374202 6.10877740 -0.12636343 0.18786430 0.44104906 -Li 3.54259361 0.85565108 1.52639213 -0.20596884 -0.67340081 -0.04465664 -Li 7.12538519 -0.44397645 1.46078134 0.06897311 -0.20176524 0.23988168 -Li 7.09532542 3.08614262 6.32288323 0.16434908 0.10976342 -0.23821631 -Li 7.01490044 -2.98111776 7.21552397 -0.12075757 0.22082165 -0.19269527 -Li 1.70187318 4.51680664 4.21228335 0.13382434 0.34937397 0.30667697 -Li 1.77009796 2.92483840 1.85864508 0.23899793 -0.48111741 0.07820977 -Li 1.73823731 5.58714836 1.41147769 -0.00723010 0.20403809 -0.17787328 -Li 5.82754731 1.56491910 2.72643449 -0.04129069 -0.13996906 0.11248308 -Li 5.72980685 5.75443339 0.02812488 0.03253016 -0.21645310 0.23852761 -Li 5.68420641 6.04024596 4.68625184 0.15346098 0.05730729 0.17741481 -Li -0.08556987 3.80796123 0.28584507 -0.30481724 0.28578349 -0.16557086 -Li -0.08677011 6.47742916 3.27530856 -0.00049170 -0.03636033 0.16474050 -Li -0.11802106 2.71455889 3.76872705 -0.14479121 -0.12781125 -0.12676192 -Li 4.29647368 3.77001265 4.08855921 0.31124306 -0.49875617 0.03760649 -Li 4.40281993 3.23453149 1.34580336 0.29175951 0.51158613 -0.54884192 -Li 4.32994987 5.85757708 2.35833958 -0.02740588 0.29382673 0.15712124 -Li 3.32071472 -0.53606088 6.40461159 -0.03296405 -0.12362249 0.85817130 -Li 3.18669353 -0.88745392 3.90180894 -0.12970717 -0.58413977 -0.65986296 -Li 3.16969734 1.53120326 4.78340806 -0.17326659 0.58347597 -0.15095468 -Li 6.13651439 0.08125214 5.19790070 0.05211805 -0.06749740 -0.13081677 -18 -Lattice="8.26641 0.0 0.0 -2.82776950942477 7.767705831818531 0.0 -2.82776950942477 -3.8079195651436604 6.770302982515902" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=35 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_9550f06n REF_energy=-28.62791024 REF_stress="-0.0062725386324648585 -0.008731233609572342 -0.009711844492045157 -0.003443016917351838 0.003257650762244852 0.00230064474924087" pbc="T T T" -Li 6.68568244 -1.14370802 1.27182451 -0.19992961 -0.12097287 -0.39064118 -Li 0.21989245 2.20068467 0.64038540 0.17531099 -0.08653231 -0.40392190 -Li 6.35753063 1.05941497 -0.44001972 -0.17219091 -0.22950248 -0.02933570 -Li 0.55824713 0.06520400 2.21735473 0.16053839 -0.01924519 0.08008087 -Li -4.00094381 4.89833983 5.39075555 0.00205515 0.00061777 0.46731917 -Li 2.48705277 1.63440315 6.13792862 -0.32759797 0.20700460 -0.00003548 -Li -3.67954078 2.83588440 7.30994014 0.12011481 0.07078856 0.02384223 -Li 2.08430222 3.85499332 4.36390046 -0.18249845 0.16234116 0.40047869 -Li 3.99681977 -0.36879057 5.39233901 0.18625465 0.35116065 -0.47360976 -Li -0.13203687 -2.39795798 3.09758267 0.25210712 -0.50295652 -0.15897980 -Li 2.07866233 2.44030844 2.36742696 0.81169986 -0.49212310 -0.00859991 -Li 1.63704729 6.68502233 -0.62697362 -0.06351292 -0.21116526 -0.32942541 -Li -1.41950070 4.14370209 1.13004601 -0.25307861 -0.33106280 0.59293138 -Li 2.80016377 6.37152704 3.66068777 -0.03504139 0.41907414 -0.05359768 -Li 0.46047316 1.67459528 4.25367410 -0.56412087 -0.02875539 0.10226973 -Li 0.79606818 -2.68904545 7.38090446 0.25042105 0.17586326 0.38417081 -Li 1.33979732 4.69749547 1.72498414 -0.07734440 0.62434902 -0.22454118 -Li 1.26692726 -0.98170542 5.13889487 -0.08318691 0.01111677 0.02159509 -20 -Lattice="7.5397 0.0 0.0 0.7517047627320198 7.502134099020491 0.0 0.7517047627320198 0.6801489125504727 7.471239087088727" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=37 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_hbo3ig3h REF_energy=-33.29295677 REF_stress="-0.011693729965080266 -0.012730320955386145 -0.012165042609514528 0.0023944967990385496 0.0034244600493923273 -0.0004935764694938183" pbc="T T T" -Li 6.91133737 1.47387104 0.31061371 -0.00340706 0.06723707 -0.45412183 -Li 1.21422435 6.76620622 1.43586872 -0.39995064 0.13974946 0.13159068 -Li 2.32231150 0.92711298 6.58241375 -0.10631081 -0.22750409 0.32793168 -Li 5.09861073 4.31666420 2.21855953 0.34115623 0.30999415 -0.35417169 -Li 3.16526361 4.56355446 3.96718806 -0.26599116 0.24682684 0.38383015 -Li 4.78795886 2.57013100 4.39141946 0.71048885 -0.00532848 0.27008198 -Li 3.53673999 6.52003404 2.43717730 -0.05324042 0.52608086 -0.02984675 -Li 3.20980638 3.32857867 6.28368884 -0.07501504 -0.26866688 0.33623424 -Li 6.93530134 2.55929853 2.61044602 0.42691057 0.01760294 -0.08697529 -Li 8.14228756 4.86669759 3.32030739 -0.15235077 0.14860464 -0.09034195 -Li 4.51136775 7.87246622 4.60145654 -0.13172944 -0.45470609 -0.02854102 -Li 5.60447999 4.10452400 7.11620298 0.28602434 -0.47646128 0.16261365 -Li 1.22772009 2.36825412 4.64295058 0.06884983 0.25123224 0.08564303 -Li 5.10372770 0.77730862 2.13782339 -0.15084466 -0.19852553 -0.02239963 -Li 2.66020109 4.81168113 0.36044982 0.08061636 0.24286007 0.09545791 -Li 8.26687798 7.68679090 4.08119440 -0.12643562 -0.23352437 -0.32618198 -Li 5.50270052 7.65639317 7.37299793 0.15976750 -0.03718808 -0.03055335 -Li 8.48719918 4.57376287 7.19610533 -0.26564947 0.30706798 -0.04509784 -Li 8.10057462 7.32931164 6.52343440 0.00203935 -0.19173870 0.23787437 -Li 6.25935181 5.72461931 5.29445428 -0.34492792 -0.16361274 -0.56302637 -8 -Lattice="3.85956 0.0 0.0 1.1279225405206772 3.9234804516762134 0.0 0.9817504732680369 0.3421785992499419 9.981530052820226" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=38 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_3vj1n9o9 REF_energy=-13.90772515 REF_stress="0.0018340514596529058 -0.010274738200698628 -0.026331692375422787 -0.001821277044064579 -0.005165006019041768 0.015654216061071112" pbc="T T T" -Li 3.46031548 1.29444852 6.87301579 0.29098327 0.12189308 -0.35179957 -Li 1.80503450 -0.08092970 1.83379870 -0.31001273 -0.05907659 0.09478755 -Li 2.65880420 0.78376984 4.29132197 -0.36564493 -0.41966374 0.22813179 -Li 1.05062551 2.21410536 0.57422030 -0.10324959 -0.23995296 -0.01696668 -Li 2.95034067 0.50002889 -0.60229647 0.20981941 0.46790778 0.36603756 -Li 1.71638757 2.99857231 5.59510862 0.08574257 0.14979451 0.16338915 -Li 0.48025837 2.13453650 3.43358853 0.23965385 0.13538048 -0.41731141 -Li 3.08346028 3.52644379 8.18454676 -0.04729182 -0.15628254 -0.06626839 +Lattice="8.06212 0.0 0.0 -4.031059999999998 6.982000728358599 0.0 0.0 0.0 9.2813" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=33 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 6" vasp_rundir=run_iter_0/run_VASP_xvjg0w5u REF_energy=-35.2519634 REF_stress="-0.006444327876189167 -0.006424527156600487 -0.01116984600678053 0.00030098720936223015 0.0013059821637861715 0.0009779050384705252" pbc="T T T" +Li 2.69875546 3.25412764 0.27855432 -0.07178213 -0.25128044 0.09555425 +Li 5.68895301 3.03043428 0.19037177 -0.11669718 0.12007421 -0.18744899 +Li 4.06536842 0.73693982 0.16683803 -0.42725034 -0.09504869 0.05990786 +Li -0.21793528 2.82409209 7.94484351 -0.09550038 0.30427614 -0.42454045 +Li -1.38490030 5.59118034 7.81892470 0.22995773 0.30849497 -0.02370917 +Li 1.62505785 5.20977682 8.02284122 -0.17924381 -0.04307107 -0.31123190 +Li 4.15116588 5.29551815 9.31789911 0.15174852 0.51594100 0.15779447 +Li 6.59586056 0.59672699 9.02885941 0.19567169 -0.24756683 0.04383251 +Li 1.17833526 0.96637030 9.05623487 0.17899315 -0.39696095 0.23535665 +Li 2.52768053 2.03173936 7.04044788 -0.19383426 0.01376725 -0.25165843 +Li 4.53738791 3.96482779 7.06826753 -0.23192949 -0.07055479 -0.22375592 +Li 4.89973841 1.19285272 6.94753289 0.30275614 0.12088238 -0.11629153 +Li -1.16419368 6.74295756 2.56807125 -0.46308814 0.77676355 0.46616422 +Li 2.59045030 4.61269452 2.71802668 0.20028118 -0.14409044 0.44391275 +Li -1.39725017 2.45611935 2.55303766 -0.10501154 -0.52589719 0.53050458 +Li 1.20024311 2.16301741 2.38662604 0.17497391 -0.30493036 -0.49344925 +Li 5.34242778 4.59937471 2.31332221 -0.58603602 0.17986244 0.04843881 +Li 5.47437709 -0.07045079 2.34208144 0.48150063 0.35723621 -0.13510473 +Li 5.49871044 5.32813371 4.85616990 0.22078540 0.25022610 0.13754383 +Li 5.83598144 -0.27511153 5.03764617 0.20168584 -0.40474150 -0.01653864 +Li 0.78274940 2.03666701 4.82945816 -0.34248123 0.03820648 0.47859188 +Li -0.11962107 4.73591997 1.84840346 0.47450033 -0.50158845 -0.51387278 +24 +Lattice="4.54628 0.0 0.0 0.0 10.02412 0.0 0.0 -5.012059999999997 8.681142570583669" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=36 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 7" vasp_rundir=run_iter_0/run_VASP_dwpcbiwf REF_energy=-42.22024688 REF_stress="-0.03977280463509807 -0.028890611552481345 -0.02983399223871636 0.0010428752412862572 -0.0001630992092928685 2.8627817560524477e-05" pbc="T T T" +Li 1.30254617 6.08188655 0.24947839 -0.27714060 -0.14642567 -0.21280449 +Li 1.40517774 6.79288502 5.16327383 -0.38994491 -0.35910065 -0.02762309 +Li 1.41079604 2.20091013 3.26279807 -0.42196280 -0.02696226 0.10315533 +Li 1.18959987 3.47926904 0.95704784 -0.14624903 0.19725249 -0.14321479 +Li 1.15954010 7.20082545 2.37896634 -0.03619178 0.35747415 0.40833195 +Li 1.07911512 4.01713260 5.15748837 0.25920250 0.49171032 -0.03101412 +Li 3.31767737 5.99467532 1.96004080 0.34243051 0.25419225 -0.49291673 +Li 3.38590215 5.39240375 4.26463742 0.16410452 -0.21822340 0.48414547 +Li 3.35404150 3.52571563 2.34545504 0.43360547 -0.22477329 -0.02439383 +Li -0.96330465 -2.02426262 4.03258011 0.06938146 0.08515306 0.13011853 +Li -1.06104511 2.66180896 4.94787209 0.05092426 -0.47409559 0.11397459 +Li -1.10664555 -0.43012790 8.22922948 0.21258550 -0.24495452 -0.04211372 +Li 1.34298459 -0.60637604 4.14890408 0.04624858 0.14111549 0.26903263 +Li 1.34178435 1.58303055 6.20199341 -0.12929906 -0.31351429 -0.18046033 +Li 1.31053340 -1.12888524 6.74785367 -0.18235712 0.24079972 0.15819122 +Li 3.55079290 -2.67539306 6.78306218 0.22647369 0.18262248 -0.52714067 +Li 3.65713915 0.36766638 3.09780925 -0.09523702 0.64489354 0.28157860 +Li 3.58426909 2.01766809 7.68070109 0.15293322 0.09612314 -0.05736043 +Li 3.80864912 8.81432192 1.00997513 -0.41131979 -0.42667482 0.13218902 +Li 3.67462793 4.74930690 7.10338154 -0.06363107 -0.03689977 -0.47709007 +Li 3.65763175 1.58023964 0.47078516 -0.14918438 0.03468733 0.69942998 +Li 1.31278714 0.15967177 1.69253397 0.35399084 -0.08863456 -0.31082425 +Li 1.42520679 3.72488011 8.00676420 0.01860080 -0.16851575 -0.01502505 +Li 1.36789583 -3.66680645 7.98857823 -0.02796381 0.00275059 -0.23816573 8 -Lattice="4.3199 0.0 0.0 0.0 6.04927 0.0 0.0 -3.0246349999999986 5.238821494351092" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=39 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_nwqdct6d REF_energy=-14.22496924 REF_stress="-0.037562997311713114 -0.018476620882920326 -0.01340042937293621 0.0015279408763171486 -6.44180352278924e-05 -0.0006332614062820309" pbc="T T T" -Li 0.09272743 2.86109579 3.42415999 -0.08357266 0.27589670 0.12537019 -Li 0.19535900 1.67907548 0.78664641 -0.49403029 -0.48557706 0.37756493 -Li 0.20097729 4.57323543 1.02242281 -0.44487911 -0.04994906 -0.44804674 -Li 2.25726202 1.42551519 4.12287827 -0.16715751 0.07476367 0.25761439 -Li 2.22720224 -0.34104080 1.70693857 0.20883251 0.65294346 0.02868088 -Li 2.14677726 -1.42342729 4.46018612 0.22035181 -0.46022016 -0.25687613 -Li -0.04775072 -0.14123067 3.63911271 0.28476783 0.12373035 -0.25925297 -Li 2.18042406 3.03138812 1.60379884 0.47568743 -0.13158790 0.17494544 -16 -Lattice="5.44059 0.0 0.0 1.7694880687463834 6.278950960547805 0.0 2.3884786692055595 1.1515717815242312 6.619511400726427" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=43 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_dtnh7c68 REF_energy=-24.44082836 REF_stress="1.1369964646222355 1.1522337188506804 1.131588282903997 0.01254584111954107 0.010350888094796496 0.01096637249095977" pbc="T T T" -Li 6.04354084 5.72051951 0.81012253 0.62812806 -0.48902234 -0.24061267 -Li 6.17104633 2.55496345 1.25016706 -0.40564639 -0.24213289 0.48802290 -Li 7.13376714 1.03332752 4.43537262 -0.58528371 -0.29727084 -0.33097568 -Li 7.09640475 5.36994102 5.49225751 0.03426558 0.82242088 -0.26900601 -Cu 3.81140815 3.51332582 1.14386359 1.14359533 0.07945854 1.21082021 -Cu 4.27130852 3.54606322 4.48497574 1.36995500 1.69934720 -0.39137117 -Cu 2.98326582 1.01714341 -0.53176757 1.68453383 1.06387128 -3.87177853 -Cu 5.29134423 7.17760096 5.82609832 -0.55736694 -0.20185198 1.07801507 -Cu 4.36635586 5.47825356 2.57637611 0.83101430 -2.04386755 1.37083524 -Cu 6.31077855 4.25960974 3.39861619 -1.87726818 -0.57803280 0.34220195 -Cu 7.77146189 3.22953696 5.55752266 -1.11292660 -0.64430155 0.58525484 -Cu 4.31082016 1.42410438 3.65800152 0.95123417 -1.86025613 -0.87843321 -Cu 2.66340617 1.00604378 1.44756657 -0.88530538 1.79744107 3.09166121 -Cu 4.54961973 5.03220214 6.34956598 -1.34215144 -0.59311089 -1.17733393 -Cu 2.57111518 2.81676907 3.03898977 -0.21715407 0.08446701 -0.51810640 -Cu 7.55242891 5.95139787 2.72777218 0.34037645 1.40284102 -0.48919380 +Lattice="5.46784 0.0 0.0 -2.7339199999999986 4.735288343828705 0.0 0.0 0.0 6.33287" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=38 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 8" vasp_rundir=run_iter_0/run_VASP_h2bso41p REF_energy=-13.41433791 REF_stress="-0.03523024214509871 -0.03524045736094167 0.05052443590743476 -0.0016902341507441378 -0.0008645068352753735 3.756853596449633e-05" pbc="T T T" +Li 0.09154140 4.73865575 4.63334624 -0.14020691 0.07972413 0.14684067 +Li 1.51321884 2.29937145 4.54516369 -0.20384712 -0.26066327 0.00415546 +Li -1.24486373 2.47205073 4.52162994 0.14303170 -0.16652869 0.22365908 +Li 2.74630602 -0.06353560 1.71771964 -0.04405968 -0.26319033 -0.07596395 +Li 1.39720038 2.22117353 1.59180084 -0.00373905 0.22658332 -0.18389556 +Li 4.08047626 2.23869798 1.79571735 0.05465334 0.33030330 -0.17802576 +Li -0.09080241 -0.14123037 4.92148679 0.20740767 0.35768925 -0.04507580 +Li -0.02257763 0.00675282 1.41547326 -0.01323995 -0.30391772 0.10830585 16 -Lattice="5.24169 0.0 0.0 0.0 5.61283 0.0 0.0 -0.8422789506896774 7.407990745649261" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=47 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_pfv1pufw REF_energy=-24.37562323 REF_stress="1.1948481945480653 1.1755766826877918 1.1596452826919195 0.0002980468344130266 0.001854418939477762 -0.003378538976119355" pbc="T T T" -Li 3.73486306 2.82834142 1.50251170 -0.16758716 -0.84242039 -0.16878645 -Li 3.83749463 1.90496786 5.94683421 -0.57222945 0.30140318 -0.36091867 -Li -0.03229283 1.11485953 3.74450445 -0.38929424 -0.14050754 -0.37426073 -Li -0.13595811 3.68609322 3.56996588 -0.05993461 0.10114807 0.74418724 -Cu 2.43974100 4.02364165 2.92449431 0.52345433 1.16681036 1.58686337 -Cu 2.35931602 0.45429827 4.34242939 0.92010705 0.32612580 -0.61641196 -Cu -0.54657155 4.94388643 1.67751728 -0.67721767 1.16973295 -0.58245543 -Cu -0.47834677 -0.30781293 5.73456352 -1.62529761 0.09066883 -0.59207989 -Cu 1.61405613 0.69248108 2.02427503 0.60354318 -1.05327893 2.04602929 -Cu 1.70606420 4.02909836 5.23944698 0.43523732 -0.04406855 -1.66863994 -Cu 0.18359518 1.58056464 0.47961482 -3.08619615 -2.63151546 -0.16454390 -Cu 0.13799475 3.45746872 6.80494184 -1.19303332 -0.50436281 1.66982030 -Cu 2.50874182 3.42533591 7.23396519 1.99674986 0.75811893 0.80061033 -Cu 2.50754159 1.22309478 0.05834378 2.43136299 -0.61750997 -0.94997311 -Cu 1.09617567 3.26791050 1.29421247 -0.12055200 0.30918626 1.22028308 -Cu 1.03575608 1.42646630 6.07163830 0.98088750 1.61046927 -2.58972351 +Lattice="5.27895 0.0 0.0 2.125939144434762 6.302774270887384 0.0 1.0629689804411082 3.1513842444553015 6.523415637564334" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=42 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 9" vasp_rundir=run_iter_0/run_VASP_47ogywuj REF_energy=-24.19782101 REF_stress="1.2196907086899367 1.1684484658908838 1.1894561983300163 0.015118270405110133 -0.00026634951132099307 0.006637520228381553" pbc="T T T" +Li 4.64259982 4.84448106 3.90124373 -0.22949933 -0.51402620 -0.34252373 +Li 1.04278693 1.68350553 2.66352706 -0.38188869 -0.03199961 -0.19735671 +Li 3.72346572 4.01070019 6.10901920 -0.24686506 -0.63122373 -0.45919525 +Li 5.19630640 0.73623038 0.32087602 0.09975871 -0.00271242 0.44525824 +Cu 2.05278730 2.73948907 0.64763007 0.23980189 0.39228188 0.46036184 +Cu 5.67480666 5.98091958 5.73471851 -0.20125106 -0.59098979 0.15489864 +Cu 1.62213568 3.13978104 4.75609843 0.11438542 3.56248542 -2.68817149 +Cu 5.39280528 6.43915257 1.77140726 0.00486274 0.37631002 -0.25371887 +Cu 3.84844441 7.69922473 5.79537549 0.94093134 -2.03153800 2.59449906 +Cu 5.51695839 4.47668381 0.58377141 1.24621635 0.62847982 -1.55729647 +Cu 4.17293125 3.25784835 1.88841594 0.14729668 -3.75586429 1.26173768 +Cu 2.55082514 6.30626094 4.51156561 -0.27389017 -3.14817280 -0.80722289 +Cu 5.11262492 7.24050379 3.82484894 -0.10258538 0.86428500 0.45336749 +Cu 6.68793024 4.35893094 2.58288492 -0.98536560 -0.61991158 1.89748454 +Cu 6.96639440 8.25974838 4.81176959 -0.66324195 2.36901234 0.36567274 +Cu 3.20353054 5.09240924 1.66950607 0.29133412 3.13358394 -1.32779484 +12 +Lattice="4.97094 0.0 0.0 -0.37782259458403955 5.571564115813601 0.0 0.0 0.0 6.21889" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=46 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 10" vasp_rundir=run_iter_0/run_VASP_vb2fpcuq REF_energy=-17.32454512 REF_stress="1.1469847970958484 1.1768518663557321 1.078113327953512 -0.002241918870471637 -0.005494621027239996 -0.004156016186701805" pbc="T T T" +Li 2.14049884 4.21038528 6.28365885 0.11434610 -0.24610621 -0.54025869 +Li 2.65459297 1.32393707 -0.02341370 -0.55832004 0.58139012 0.16955525 +Li -0.03099002 2.86252553 6.17194256 -0.28717691 0.11162714 0.12625885 +Cu 1.32121957 2.22797070 4.21048671 -1.46495195 0.35140383 1.90754764 +Cu 3.35035006 3.10592362 4.08456790 1.51449858 0.46790474 2.25668967 +Cu 3.26992508 3.19596853 1.99325505 0.55376765 0.23466549 -2.14723217 +Cu 1.17616116 2.13308210 2.10839519 -0.91739906 1.16612089 -1.95530467 +Cu 3.23485169 5.60142221 1.72979726 0.36411932 0.20807236 1.95813523 +Cu 1.28124982 -0.01201302 1.75717273 -0.39717788 -2.03200683 0.84854822 +Cu 1.37325789 -0.08316915 4.31744854 -1.17290990 -1.51330484 -0.88721347 +Cu 3.19725866 5.77989721 4.34526819 0.91207993 0.76003888 -2.07186737 +Cu -0.10577109 0.08225449 -0.12208436 1.33912416 -0.08980557 0.33514151 16 -Lattice="6.52496 0.0 0.0 3.262480000000001 5.650781118677311 0.0 3.262484237018557 1.8835961524695743 6.026111147764142" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_do7f610r REF_energy=-24.80414604 REF_stress="1.1470294952390307 1.1481542221303147 1.1150534462036759 -0.008762956373055573 -0.019418858711385337 -0.013357666197446988" pbc="T T T" -Li 7.03761624 6.03204812 3.43356204 -0.41132917 -0.55034038 -0.41220075 -Li 8.41917390 2.20347599 3.34537949 -0.41964452 -0.17250748 0.05935766 -Li 4.47799266 3.10554393 3.32184575 0.25899128 -0.55539128 0.22724577 -Li 9.84169649 5.60443963 0.64440262 -0.05406251 -0.02468452 -0.30080193 -Cu 8.97906705 4.39606201 2.69232206 -0.07203079 1.17050928 0.34095202 -Cu 5.96409416 1.15144198 2.89623858 0.54683853 0.57200408 -1.57108862 -Cu 4.50888990 5.32022023 3.01137872 1.30373138 -0.32219793 -2.21433357 -Cu 11.30461817 6.04489893 4.93962191 0.15099189 0.79934496 2.71579285 -Cu 9.29859532 4.13472943 4.96699737 -1.36861679 0.29872482 0.24222377 -Cu 8.71967112 6.73050240 5.05292736 -0.60128462 0.20415402 -0.26411924 -Cu 7.46156038 6.44250005 -0.17565137 0.55499335 0.82819694 -0.27574856 -Cu 8.07727997 1.74117024 -0.29638601 2.13942798 -0.73274180 0.36521321 -Cu 3.89098389 3.18940703 -0.30712025 -0.93298014 -0.45929169 -0.02003287 -Cu 5.62033355 2.88763742 1.24584583 -1.74800111 -2.43654370 0.08583008 -Cu 6.14988660 5.01425504 1.08085680 -0.38589907 2.26309967 2.21066343 -Cu 7.74079932 3.39734369 1.33442122 1.03887433 -0.88233500 -1.18895325 -20 -Lattice="6.76368 0.0 0.0 0.0 7.11595 0.0 0.0 -3.557974999999998 6.162593472059878" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=53 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_s7ir_7vd REF_energy=-28.85782681 REF_stress="1.1204653194187966 1.101194472535147 1.0908394115358697 0.011469560391428227 0.016425288272437638 0.002119518438800078" pbc="T T T" -Li 2.78579371 2.08188773 5.59208645 -0.31868445 -0.32167451 -0.28880167 -Li 2.88842528 0.15755074 1.56057927 -0.23045831 -0.12811327 -0.06157491 -Li 2.89404357 -2.19993570 5.16692833 -0.62368290 -0.22621494 0.34874616 -Li 1.27307858 -0.04634213 4.06182288 -0.22124645 -0.15528970 0.32176298 -Li 5.16661807 -0.19132802 -0.17249178 -1.17446628 0.68238324 0.17888427 -Cu 4.05410490 -1.25578765 3.48375027 0.95047828 0.75018521 0.30308111 -Cu 4.01953125 -0.13215149 5.58282584 2.92597955 2.95384000 -4.83548622 -Cu 4.08775602 1.15217847 3.29412563 -0.39378649 -0.23072263 0.85665661 -Cu 0.34061881 6.47014330 1.20934551 1.17525193 1.15212068 1.09152453 -Cu 0.43262688 1.41538851 -0.12250062 0.38910127 0.89623037 0.22577541 -Cu 0.33488642 2.92464940 4.93013013 1.88326064 -2.59405800 0.27598380 -Cu 5.84123175 1.44166672 1.81861800 0.25595951 0.28252854 -0.10723068 -Cu 5.96788920 4.36299942 3.88213816 -2.30591802 1.73406859 -1.12314905 -Cu 5.96668896 4.82939299 0.22407117 -1.77765548 -1.64451960 -0.67452180 -Cu 1.30716271 4.75234600 3.00740675 -0.78526950 -0.13897714 0.62908681 -Cu 1.24674312 3.85321735 0.54894751 0.36924998 -0.35212067 0.05192615 -Cu 1.35308937 1.81588340 2.59650763 -0.12966074 0.54992156 -0.68670327 -Cu 3.11714214 4.76699097 1.75030492 1.19697133 1.98957102 -2.50424805 -Cu 3.25875032 2.69659723 1.04714463 -1.58872116 -4.54295824 5.14913289 -Cu 3.12472913 3.26889895 3.43994431 0.40329729 -0.65620051 0.84915496 +Lattice="3.98201 0.0 0.0 0.0 3.98201 0.0 0.0 0.0 14.48384" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=48 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 11" vasp_rundir=run_iter_0/run_VASP_phe3vyaw REF_energy=-21.82965821 REF_stress="1.0796245872981847 1.08137005970347 1.0540688134662364 -0.024269766750549752 -0.005321967334501752 -0.0002226361971390464" pbc="T T T" +Li 2.04067642 1.97717857 13.22092449 -0.05788185 -0.11092020 -0.12890278 +Li 2.14330799 1.96758966 1.30427067 -0.09971412 0.07298632 -0.04669600 +Li 0.15792128 0.07674347 8.52265693 -0.28822353 -0.39790596 -0.22204885 +Li 4.03626600 -0.04634177 5.86766266 -0.29415815 0.08520832 0.11179212 +Cu 1.02073724 3.22201949 11.22346305 -0.32583116 2.36319768 1.24247048 +Cu 2.92924024 0.46737937 11.42737957 0.08412024 1.52112206 -0.60288014 +Cu 3.32254511 2.84423862 3.23445004 0.40941483 3.52861286 -2.36396158 +Cu 0.54608486 1.00329383 2.94541035 0.49285689 0.09994598 1.11520131 +Cu 0.94002572 1.43343477 10.21470581 0.78039719 -3.53005076 -0.17222925 +Cu 3.02511581 2.49960362 10.30063579 -0.98726566 0.04963378 -1.39046700 +Cu 2.49949682 1.17969181 4.15268511 0.41179827 -3.59531476 1.06879649 +Cu 1.31657142 3.06980050 4.03195047 -0.24139557 0.62595421 1.38951866 +Cu 0.02088636 -0.19596701 13.22386579 0.40600127 -0.07634534 2.40907122 +Cu 4.00169612 0.07384666 1.14429243 -0.47079922 -1.35015042 -2.28264421 +Cu 1.97944017 1.96089463 8.22122340 0.49251156 0.23310322 3.06297427 +Cu 1.91902058 1.94494112 6.22047662 -0.31183098 0.48092300 -3.18999475 +12 +Lattice="3.50236 0.0 0.0 0.0 5.89561 0.0 -0.2162426245014017 0.0 8.385432242630595" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 12" vasp_rundir=run_iter_0/run_VASP_c7cnhc3g REF_energy=-16.93701766 REF_stress="1.0988956199104214 1.099027961761655 1.0751930319017173 0.005005096058632989 -0.01565482501390898 -0.009434822468232087" pbc="T T T" +Li 0.76559865 -0.64205320 1.20631296 0.24077443 -0.21287649 -0.12057450 +Li 2.72249313 -0.65164211 7.22047444 -0.38625393 -0.14879863 -0.01296906 +Li -0.05832134 3.01500820 8.33848480 0.23442811 -0.71133897 0.09404455 +Cu 2.51718092 1.08582111 1.31719599 -0.24096472 -0.25136300 -1.44834069 +Cu 0.84738869 0.94083485 6.84917149 0.35899275 0.34829801 0.98665307 +Cu 2.46151982 2.99603515 6.04550370 -0.01269850 0.41401174 0.56485774 +Cu 0.67756640 2.95608789 2.51791816 0.24808383 0.94480328 -3.12493049 +Cu 2.49641019 2.08619165 3.30973804 -1.29260566 -0.18322656 0.71097984 +Cu 0.71269129 2.09053109 4.81812003 0.15828683 1.60439484 0.91567148 +Cu 0.80506522 0.26498469 3.41907717 -1.68195227 1.06486484 -2.65403151 +Cu 2.45845129 0.51027638 4.93583597 0.74586660 -2.07459541 2.15701421 +Cu 1.53728759 4.28847568 4.07063176 1.62804253 -0.79417364 1.93162538 8 -Lattice="3.32207 0.0 0.0 1.1006766282081897 5.6899286487807785 0.0 0.6652423428258053 1.0824848255178177 5.87167578573062" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=55 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_2kd3y3yh REF_energy=-12.5756047 REF_stress="1.1640891110486489 1.1484527393498214 1.1559494620170156 -0.002835879703282212 0.010766350966591261 0.02747027511737363" pbc="T T T" -Li 3.43374928 6.30683047 4.19156521 0.06729701 -0.09369279 -0.82687755 -Li 1.08619519 2.77876401 4.97146060 -0.23456133 -0.08174068 0.36416827 -Cu 5.20302588 5.18550411 5.50190596 1.48897998 -1.83166504 -0.50699145 -Cu 2.66379945 3.96704273 3.50877662 0.05439360 0.43202870 0.72465472 -Cu 2.31999709 -0.00023231 0.44621315 -1.57772262 1.51829754 0.57640050 -Cu 1.00697464 3.42842570 1.95433866 -0.57578829 0.34594409 -1.05578275 -Cu 2.63346691 1.80228060 2.19197077 -0.54043634 0.81429025 -0.25220972 -Cu 1.72603407 5.71357185 2.07132956 1.31783798 -1.10346207 0.97663797 +Lattice="4.0009 0.0 0.0 -0.2617559152047169 5.061155694824586 0.0 0.0 0.0 5.22715" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=52 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 13" vasp_rundir=run_iter_0/run_VASP_5_guo5rx REF_energy=-13.7378011 REF_stress="1.1991460009575494 1.216874637607994 1.2830554573275172 0.0009614250888462347 -0.0029874741884637047 -0.0010709985701471546" pbc="T T T" +Li 1.93781249 5.23576470 3.73851651 0.45166590 0.07269981 -0.46914927 +Li 0.03999406 5.22617579 1.52998865 -0.24589375 -0.22367346 0.33218382 +Cu 4.04620393 3.91843091 4.14458183 -1.06612580 0.90622906 0.94927400 +Cu 1.94208865 3.79534567 0.98904775 0.07321884 0.30746315 -0.38584370 +Cu 3.83111207 2.57402671 1.85239374 0.82764826 0.60536906 0.76865218 +Cu 1.75023709 2.66407163 3.23368921 2.56474059 0.38090224 -1.51831356 +Cu 2.24779166 1.46061933 0.71405930 -0.86571856 -0.86836311 -0.61509514 +Cu 0.31556644 1.60860252 4.51718076 -1.73953547 -1.18062675 0.93829167 16 -Lattice="4.84234 0.0 0.0 1.3534086649787758 7.395449193825915 0.0 1.3534086649787758 2.8259786269021374 6.834216383664822" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_q230c8ms REF_energy=-22.72975881 REF_stress="1.0461121202187498 1.0588726039910021 1.0121099503563546 0.03200256599949508 -0.009096383201948667 -0.0145601876579324" pbc="T T T" -Li 2.77895499 4.18135609 3.31413736 0.22797243 0.08830331 -0.52261444 -Li 4.97217674 5.59215519 4.17564982 -0.25359613 0.22737422 -0.57410056 -Li 2.22093044 5.14924669 5.77872313 -0.08438205 -0.12092788 0.26638747 -Li 5.54040418 2.85319424 4.32621563 -0.57412425 -0.13797733 0.78697201 -Cu 4.45933004 4.90926680 6.44250891 0.20768314 1.89362362 -1.61358656 -Cu 3.05779476 2.05808972 4.67987556 -0.59397119 -0.24267171 -1.68455557 -Cu 2.84175987 8.77855898 6.38593722 1.23298024 1.57824396 -3.20951893 -Cu 4.59401742 1.05384208 0.83307950 -0.78198141 0.03674088 -0.27776617 -Cu 2.09220857 7.72994920 2.85188821 0.69547683 -0.31820298 0.64432357 -Cu 5.44008029 4.46997744 0.80572310 -1.51188298 -1.15002908 1.18229209 -Cu 5.45083430 9.21569991 6.62852017 0.65944520 -1.04301932 -0.87326362 -Cu 1.93238127 0.72618611 0.90040530 1.03761988 -0.43541122 0.79065060 -Cu 2.52170079 5.77942867 1.37624813 0.71814162 -0.13865405 2.91290651 -Cu 5.06802902 6.61738712 1.90607460 -0.62989637 -1.03843424 1.01778533 -Cu 6.37727734 7.39868123 5.02110212 -0.79413043 0.10244124 0.69385183 -Cu 1.08833074 2.55995654 2.05008164 0.44464547 0.69860056 0.46023642 +Lattice="3.22767 0.0 0.0 -0.5966974186431868 5.814653758108435 0.0 -1.480352771535417 -1.7627492739940016 10.384021084283344" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 14" vasp_rundir=run_iter_0/run_VASP_951nefig REF_energy=-23.00761422 REF_stress="1.224470820121207 1.2259096796077777 1.211095375328298 0.0007343258194671069 0.003584191883372163 0.029455408578135212" pbc="T T T" +Li -1.17266580 -1.14536636 7.21375201 0.09493670 0.60072126 -0.27176101 +Li 2.27182087 -0.31647979 -1.11254279 -0.48840559 0.25718497 0.54479274 +Li 0.08725917 0.60958190 8.88902606 -0.49024386 -0.15115695 -0.19380969 +Li 0.56624945 -0.07785806 1.68007894 -0.17795298 0.44526662 -0.74382697 +Cu 1.55332196 3.70019531 1.29550351 -2.49335679 3.43732788 2.14852116 +Cu -0.20268729 2.76553462 6.45053789 -1.30244633 0.66314417 1.95246670 +Cu 1.32235655 3.15311141 4.93024767 0.82487431 2.67289767 -0.71163144 +Cu 1.98413050 -0.42460815 3.54863243 0.54147994 1.85401051 -0.18829252 +Cu 1.23808843 1.05873132 5.84490508 0.44006668 -3.98050459 1.40666216 +Cu -1.52749047 2.01647375 10.18497328 0.66038903 1.34091415 -2.82685503 +Cu 2.84619046 1.74982221 4.40360498 0.32902174 -3.56874932 -1.12774416 +Cu 1.36162848 2.30831885 7.80529228 0.89842468 -0.65269134 2.99049922 +Cu -0.18267034 4.67306384 5.11453358 -0.92957501 3.74922239 2.05870488 +Cu 2.44232451 1.95426727 0.81662649 1.69387465 -4.63840485 0.17313460 +Cu -0.21242907 3.74900402 3.06907184 -0.29772610 -0.38861407 -1.25334752 +Cu 1.22054953 2.01797340 2.94991325 0.69663893 -1.64056850 -3.95751308 +20 +Lattice="6.90659 0.0 0.0 -0.9388055284624832 6.842487092266106 0.0 -0.9388055284624832 -1.0764069549243638 6.757290705247091" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=57 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 15" vasp_rundir=run_iter_0/run_VASP_95xgtxdp REF_energy=-27.55843289 REF_stress="1.0338710762880208 1.034133202987754 1.0347733054063548 0.00840930051973456 0.008671180061947888 -4.282240116931808e-05" pbc="T T T" +Li -0.88913411 0.73353780 5.26581294 -0.26395338 0.42568944 -0.51221776 +Li 5.25204897 -0.27131864 1.53283292 -0.59893529 0.00061241 0.43644327 +Li 1.02595977 5.34336268 -0.04694744 0.27237372 -0.40844335 0.05101300 +Li 4.41814444 4.95716504 5.81705522 -0.22542766 -0.50846324 -0.29523767 +Li 0.68928674 0.57124530 0.72117072 0.30631334 0.58753360 0.50982314 +Cu 2.53430566 3.24198242 6.48828697 0.69904532 2.58175855 -0.01430876 +Cu 2.86930427 5.76000654 4.14563155 0.67276102 1.17966147 0.27100911 +Cu 5.42152328 3.36849992 4.17490687 0.14897915 -0.13854438 2.84206881 +Cu 2.01443399 2.75623522 0.18532911 -0.86546303 -1.31012192 0.23203929 +Cu -0.37755216 1.97123462 2.72905466 0.05321653 -1.26456543 -0.90812536 +Cu 2.37827386 0.10077724 2.43855929 -0.18456043 -2.51962838 -0.49939906 +Cu 3.49486702 2.10097063 4.49218633 1.02271763 0.39790561 -0.30733820 +Cu 1.53143501 3.75651700 4.38685137 -0.11126752 0.34193454 2.65355191 +Cu 3.73015821 4.21730247 2.73659901 -1.35346116 -0.75864000 -1.15419862 +Cu 3.50686547 1.89434869 1.99516781 0.41106390 1.53827171 0.52381793 +Cu 1.24652244 3.68623064 2.34333295 1.21362949 -0.33711457 -2.91038980 +Cu 1.46270266 1.35052686 4.07023692 -1.69623968 1.65442295 0.70190376 +Cu 1.62916278 -0.78648436 4.57348297 -1.73607353 -1.60433130 0.84701000 +Cu 4.40321341 2.36640818 -0.08392175 1.44588559 -1.89664223 0.05866244 +Cu 5.93686323 4.24471847 2.34252988 0.78939599 2.03870452 -2.52612743 12 -Lattice="4.89299 0.0 0.0 -2.446494999999999 4.237453640463221 0.0 0.0 0.0 10.03478" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=57 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_5q6rwtgr REF_energy=-18.72103564 REF_stress="1.0002760154930854 1.001450665294841 0.9700712101415779 -0.003139183785798006 0.005314353192688905 0.0022129193273521023" pbc="T T T" -Li -1.31854902 3.50005573 2.12717604 0.67763651 -0.08298524 -0.73325266 -Li 0.23979723 1.27218315 8.72884716 -0.60642744 0.60447177 0.03206294 -Li 1.43864820 3.74216969 5.36038608 -0.47666391 -0.52595174 0.41979994 -Cu 2.09548128 3.24583343 7.71286180 -0.90477851 -0.13129980 0.79105243 -Cu 1.04546624 -0.06966268 4.24201566 0.26050153 0.21426125 0.96586913 -Cu 4.22076096 0.72232999 1.10100584 -0.08674562 0.54451679 0.16504103 -Cu 1.59019899 2.62347338 0.68557907 -0.29582531 -0.58999636 -0.14401061 -Cu 1.63560824 0.08019043 7.08639304 0.68228432 0.21127712 -0.33378388 -Cu 3.94586020 1.41040412 3.76884117 0.10536572 0.08884260 0.19157712 -Cu 2.06033603 0.21807454 9.93878702 0.43227274 -0.11855021 -0.29776667 -Cu 3.58056130 1.79792555 6.62167933 0.50840615 -0.12929299 -0.76062177 -Cu 1.57021572 2.42887199 3.15601836 -0.29602618 -0.08529319 -0.29596699 +Lattice="5.08288 0.0 0.0 -2.541439999999999 4.401903204387848 0.0 0.0 0.0 8.65798" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 16" vasp_rundir=run_iter_0/run_VASP__abxibur REF_energy=-19.65476771 REF_stress="1.0106875605334011 1.0213222837210933 1.0135506396349483 -0.003909703336497469 -0.007582562654006242 -0.00572562209490955" pbc="T T T" +Li 3.42632721 0.71249992 -0.21513585 -0.48699117 0.21792531 -0.26900379 +Li 1.63443216 1.09105499 5.46866856 -0.14185295 0.14542554 -0.04681271 +Li 2.92345631 2.63784999 2.55914177 -0.74679157 -0.54373056 -0.01659175 +Cu -0.37908315 1.95130749 4.10346870 0.05841196 3.29568228 0.62700042 +Cu -0.57055919 3.58703327 1.09155685 1.28058057 0.05020149 0.66779037 +Cu 0.97186582 2.92651274 7.06745945 -1.67195916 -0.09362962 -1.02973583 +Cu 0.96312234 0.56645348 3.08441056 0.86242260 -1.08265052 -1.37112160 +Cu 2.60477219 3.14208849 -0.09062218 0.21309555 0.20841434 0.17750280 +Cu 3.88860716 0.56997594 5.70873937 0.47052081 -1.21310596 0.75046093 +Cu -1.73278282 3.16301098 6.16199195 0.03521880 -0.39184554 0.46277024 +Cu 1.07483034 4.50876394 3.30381856 -0.80033399 -0.89737520 -0.41388131 +Cu 0.52958052 1.33944993 0.29709087 0.92767856 0.30468845 0.46162223 +8 +Lattice="5.09677 0.0 0.0 -0.1648376633322462 5.094103746258724 0.0 -0.1648376633322462 -0.17025784235974956 5.091257727198866" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=59 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 17" vasp_rundir=run_iter_0/run_VASP__72bupcp REF_energy=-11.70418618 REF_stress="0.983106265995515 1.0202017580707416 1.0039359304387123 0.015116000493071232 0.002173288940055416 0.023769991388954366" pbc="T T T" +Li 4.22546329 4.29927351 4.52451512 -0.32670591 0.01131713 -0.02478453 +Li 2.82051357 2.73253113 2.82623555 -0.68617889 -0.40254047 -0.36654548 +Cu 1.77818964 0.21316053 1.85164875 -1.75215958 -1.10415823 2.18381530 +Cu 0.13819964 1.79692110 1.63980839 -0.99670808 1.24170675 -1.81426857 +Cu 1.86377997 1.48931459 0.02730495 1.15126567 0.49628452 -1.33411316 +Cu 1.55254181 3.85857187 0.01887886 0.44345058 -0.56820650 -0.22837887 +Cu 3.81495087 -0.21179065 1.88117268 2.55935753 0.07987177 0.21561620 +Cu -0.21941929 1.60999591 3.81474853 -0.39232132 0.24572503 1.36865911 +20 +Lattice="6.02005 0.0 0.0 0.0 8.11453 0.0 0.0 -4.057264999999998 7.027389119770943" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=63 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 18" vasp_rundir=run_iter_0/run_VASP_nb5ay4cz REF_energy=-32.86431541 REF_stress="0.30995536084032715 0.30789586510985495 0.30420641705945933 0.0021016092709670877 -0.0011556715632733818 -0.0018647427201304474" pbc="T T T" +Li 1.94012243 -0.01113362 7.87673575 -0.56689793 -0.11443042 -0.40891973 +Li 2.04275400 -2.73285853 3.10032401 -0.99503236 0.32664467 0.28893069 +Li 2.04837230 2.78349386 3.07212619 -0.81076790 -0.26034745 0.15010872 +Li 4.18385499 6.71767361 3.86174251 0.03758681 0.01604287 -0.01521264 +Li 4.15379521 3.86862978 -0.95706956 0.28304146 0.29078131 0.38695847 +Li 4.07337023 1.24653870 3.93507614 0.38870364 0.10141430 -0.19930583 +Li 3.55010818 5.91868968 1.33844169 0.74690336 0.36621183 -0.39589482 +Li 3.61833296 4.05912719 4.50963148 0.67500280 -0.17053392 0.38481262 +Li 3.58647232 2.07059284 1.06830665 0.31313224 -0.09333353 -0.05272193 +Li 2.41670921 -2.05782829 5.81481374 -0.21518859 0.07746018 0.05416977 +Li 2.31896875 2.18788287 5.83416258 0.26578554 -0.10056654 -0.03382738 +Li 2.27336832 0.07736386 2.25319846 0.08721530 -0.47071547 0.11306085 +Li 0.02088636 5.60903061 -0.13281860 -0.19563200 0.02086632 0.44488334 +Li 0.01968612 -2.82865216 5.04441224 -0.07502594 -0.16562297 -0.46507837 +Li 6.00848517 1.12465582 1.85226151 -0.05542097 0.09096443 0.86437090 +Cu -0.07198442 -1.36616524 2.39219485 0.32140682 0.02070103 -0.63071948 +Cu 0.03436183 2.46389870 0.03240840 0.10905534 0.48380653 -0.13944339 +Cu 5.98154177 2.66947144 4.80207412 0.04442265 0.44488445 0.06867876 +Cu 1.28985950 0.09312801 -0.08392175 -0.30789452 -0.32680564 -0.12446035 +Cu 4.80236922 4.09039134 7.12494363 -0.05039573 -0.53742195 -0.29039023 12 -Lattice="5.35982 0.0 0.0 0.18087617494727568 5.356767144625239 0.0 0.18087617494727568 0.17487180682890865 5.353912036344344" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=59 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_5p4j5w22 REF_energy=-19.62301781 REF_stress="1.2520175961489104 1.2479379746233281 1.247955199478342 0.01544720487036082 0.0006963516290999919 0.007586296493286092" pbc="T T T" -Li 4.84865296 2.62680704 4.34814423 -0.35953575 0.25242552 -0.04689562 -Li 4.67906111 4.62545102 2.47598144 -0.74152676 -0.45153762 0.17060693 -Li 2.95900043 4.51150041 4.51784829 -0.55195609 -0.28122870 -0.19728936 -Cu 1.82823229 2.14850669 5.03041117 -0.02910507 0.03421849 1.74616537 -Cu 5.22706007 1.40797978 1.85544856 2.06293995 1.21605693 0.30707886 -Cu 2.19723539 5.02845559 1.56367795 1.61130654 2.71729487 -0.13182737 -Cu 3.31159968 2.63400014 1.35753090 -0.11051863 1.16604954 -1.38113942 -Cu 1.39241926 3.36331528 2.59174450 -0.83420771 -1.80941950 1.36238886 -Cu 2.83403132 1.32936373 3.15041542 0.27207451 -1.03816112 0.07790740 -Cu 4.31115098 0.55077742 5.61569833 -4.00927199 1.54442267 -0.64693668 -Cu 5.74262367 4.26530784 0.42488913 1.22644217 -3.00280210 -0.03827153 -Cu 0.64894148 5.86287231 3.94190643 1.46335883 -0.34731898 -1.22178744 -24 -Lattice="7.17931 0.0 0.0 -3.5896549999999983 6.217464841643658 0.0 0.0 0.0 9.88025" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=60 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_d2cr39cg REF_energy=-41.5792772 REF_stress="0.3034465790152666 0.3046733311251673 0.3006080045216948 -2.3623500373573793e-05 0.0014363862698551244 -0.00039933209091550366" pbc="T T T" -Li 0.14290624 5.73917638 8.89623229 -0.15437306 -0.14056595 0.09152987 -Li 1.49827715 3.23680437 2.22121608 -0.45008888 -0.16083322 0.03918131 -Li -1.28128771 3.49845064 5.49109966 -0.38531309 -0.16086360 0.10604381 -Li 1.17411421 -0.19496529 -0.28942656 -0.42586562 -0.11500659 -0.12329665 -Li 2.92521038 5.13062292 2.87807196 -0.06984661 0.63786113 0.19278663 -Li 6.69186389 0.94285431 6.37540482 0.20668139 0.09566798 0.05897529 -Li 4.10430534 -0.06475680 6.38285320 -0.30550674 -0.04555609 -0.14099055 -Li 1.53575155 2.55291099 -0.49301917 0.06861033 0.26972452 0.33198527 -Li 4.96108979 3.60592536 2.82777263 0.23982923 -0.28881409 0.29374655 -Li 2.72632514 4.61479012 5.63409705 0.24834113 -0.53833442 0.07048047 -Li -0.94566101 1.73673524 8.95533304 -0.49759332 -0.38220424 0.17399327 -Li -1.90903608 6.29082276 2.24776474 0.42817380 0.42072002 0.41086780 -Li 3.52936777 1.97421298 4.54301761 -0.14215496 -0.24983073 -0.12633228 -Li 3.73453070 2.16778747 7.98638938 -0.22451456 0.16532700 -0.27912571 -Li 3.53407310 1.92323429 1.23456768 0.48468275 0.01803256 -0.17706720 -Li -0.84486945 3.75972718 0.71471305 0.06569890 0.46096553 -0.31887933 -Li 0.12706036 4.80760337 3.93482556 0.12369032 0.55692057 -0.40435732 -Li 0.64167719 3.57753967 7.25700212 0.04918072 -0.15418670 -0.31298555 -Cu 0.99203458 5.94524405 1.24019280 0.36328419 -0.26587502 0.21662322 -Cu 1.00303689 2.55469320 4.71508639 0.00577774 -0.47022464 0.02455613 -Cu -1.97081125 4.04268152 7.80031471 0.01311336 0.60990004 0.06307417 -Cu -2.13503856 5.93603467 5.06156986 0.19117732 0.22498674 -0.19906449 -Cu 2.48124296 5.13583019 8.25552579 0.36041590 -0.14781066 -0.02877627 -Cu -0.53753805 1.58081026 1.78633218 -0.19340024 -0.34000012 0.03703157 +Lattice="4.07809 0.0 0.0 0.0 7.99082 0.0 0.0 -3.9954099999999984 6.9202531170687696" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=66 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 19" vasp_rundir=run_iter_0/run_VASP_5soa5vd5 REF_energy=-20.81705649 REF_stress="0.2937030326251032 0.28847282708395894 0.2787461688505997 0.0012315880124469235 -0.004001413000770708 -0.0032365352937248405" pbc="T T T" +Li 2.26723154 3.73721071 3.78140151 -0.18238184 0.29436659 -0.04003306 +Li 3.72922631 5.31517439 1.79002964 -0.48071158 -0.16236078 -0.18050894 +Li 1.01611821 2.97334660 1.34322968 -0.36264523 -0.21911375 0.17254488 +Li 1.91478588 1.29683796 5.06023681 -0.13420468 0.01645600 -0.05486076 +Li 0.52536290 -1.29013490 5.35758421 -0.05320308 0.24190757 0.44793847 +Li 3.16366432 -0.34565597 3.23504519 0.12371704 0.31308565 -0.11329175 +Li -0.09080241 3.18075287 5.90040864 0.00475601 -0.22500381 -0.35274288 +Li 2.69614917 1.35360633 -0.14247482 0.03442174 0.20702818 0.10302474 +Li 1.30492492 -0.66233450 1.05131000 0.25167445 0.08761633 0.20236453 +Cu 0.03756980 2.01193099 3.55963099 -0.02533355 0.05934464 -0.00034461 +Cu 2.65855614 4.03205811 -0.00134972 0.38194645 -0.26467710 -0.18777983 +Cu 1.25359210 -1.84116065 3.20936839 0.44196428 -0.34864953 0.00368919 16 -Lattice="6.06751 0.0 0.0 0.0 6.06751 0.0 0.0 0.0 7.43547" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=68 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_r06c1xht REF_energy=-26.34250304 REF_stress="0.31739992367138653 0.3226455140706545 0.2942900463898718 -0.0003012266960673903 -0.00013044065634639426 0.001185600548241379" pbc="T T T" -Li 0.63391074 4.24762430 7.26111934 -0.33453934 0.13554439 -0.66168059 -Li 5.63557366 1.78264394 3.45520179 -0.06012243 0.22900111 -0.34175793 -Li 1.38561701 2.52625915 5.29053555 -0.23015440 -0.06394663 -0.29901380 -Li 4.89407028 3.57165256 1.57317501 -0.06103074 -0.15479942 -0.05872968 -Li 3.64219055 4.64848625 5.64323023 -0.21047765 0.19344632 0.89136075 -Li 2.39328692 1.12641261 2.12941174 0.17027103 0.34591888 0.06684114 -Li 4.17064832 0.44300895 0.38568439 -0.07643347 -0.06858946 -0.20281303 -Li 1.78348164 5.49002350 3.81437969 -0.02431787 0.19649970 0.97889522 -Li 5.84352426 0.18063972 5.46150314 0.64551364 -0.46726168 0.35336293 -Li 0.20711727 5.83789867 1.82969813 -0.50523823 0.32636936 0.02366205 -Li 2.80403687 3.04943535 -0.00134972 0.54465705 -0.42305603 0.03570339 -Li 3.09753137 3.28555696 3.59565064 0.23593888 -0.75823527 0.04181154 -Cu 4.17992358 1.71250576 5.44378390 -0.82187097 0.44161558 0.11393163 -Cu 1.92815890 4.23288388 1.87600433 0.13680005 -0.21959496 -0.36457989 -Cu 1.11371740 1.09517186 -0.14785220 0.00345577 -0.06186786 0.36571025 -Cu 4.87024335 4.89616390 3.82344722 0.58754867 0.34895597 -0.94270398 +Lattice="3.62377 0.0 0.0 0.0 9.60834 0.0 0.0 -4.804169999999998 8.321066528198175" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=67 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 20" vasp_rundir=run_iter_0/run_VASP_6nzjmy3_ REF_energy=-26.96919753 REF_stress="0.31141396599637616 0.2821179500698903 0.28751415562410887 0.0006068411792917856 0.0020185839114199113 0.00011998209030413535" pbc="T T T" +Li 3.42498415 2.05672328 1.32532306 -0.19489166 -0.26036358 -0.43530130 +Li 3.52761572 4.83715177 5.87422708 -0.72049792 -0.35765471 0.32566760 +Li 3.53323401 7.55813665 1.11592411 -0.46942939 0.29669304 -0.01406388 +Li 1.61819976 8.14479594 3.00633147 0.03826749 0.02644229 0.42356673 +Li 1.58813998 3.16116593 -0.47161083 -0.08491589 0.28345594 0.18165139 +Li 1.50771500 2.76759522 5.59870586 0.22786975 -0.07702825 -0.36692360 +Li 1.47262569 5.53156720 4.21464111 0.26292328 0.53899734 -0.23092847 +Li 1.54085047 5.49758140 1.23176679 0.14765901 -0.07151683 -0.31390878 +Li 1.50898982 3.25997612 2.76364933 0.11783877 -0.18115175 0.40158512 +Li 3.41315251 1.18003269 6.71432446 -0.27300850 0.20173787 0.89311178 +Li 3.31541204 0.60104555 3.87401477 0.03303709 0.31263321 -0.30737722 +Li 3.26981161 -1.57366124 5.90119120 0.17575259 -0.94254371 -0.34622479 +Cu 1.58431409 5.54451602 7.24563501 0.31560649 2.57833773 -1.90667161 +Cu 1.58311386 8.39770341 -0.32242759 0.28405728 -3.75348150 -0.82367472 +Cu 1.55186290 0.31805984 1.13432513 0.04253777 1.24257089 2.86931226 +Cu 1.49207783 -0.04606436 5.65309019 0.09719383 0.16287205 -0.34982050 +8 +Lattice="5.83392 0.0 0.0 2.9169600000000004 5.052322923646112 0.0 2.916960859080396 1.6841081372056683 4.982614020410432" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=68 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 21" vasp_rundir=run_iter_0/run_VASP_w1bsut_w REF_energy=-13.4703039 REF_stress="0.30278729399869175 0.30617070975300054 0.25012849846098567 -0.003653082315654771 -0.0017471706138130162 -0.003497565516342354" pbc="T T T" +Li 3.53247744 3.12451058 2.43817227 -0.12814104 0.71862179 -0.08205102 +Li 6.96269997 5.49586422 2.34998972 0.41098595 -0.31555929 0.00036379 +Li 7.36647951 1.52377345 2.32645598 -0.57086010 -0.49139852 -0.10307813 +Li 4.76117290 1.04028792 -0.17704123 -0.29482558 0.36759081 0.02309461 +Li 1.52874667 0.24137041 -0.30296004 0.47481162 -0.02606138 0.35214282 +Li 2.48318384 3.43171165 -0.09904352 -0.24095552 -0.35012612 -0.02041848 +Cu 5.74311803 3.22698516 0.97331657 -0.00146861 -0.05730353 -2.41407589 +Cu 5.81134292 3.37496842 3.04930750 0.35045326 0.15423623 2.24402229 8 -Lattice="5.8011 0.0 0.0 2.9005500000000004 5.023899969893907 0.0 2.900552345346694 1.6746346773845138 5.3967666539609676" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=73 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_fdj_3k2b REF_energy=-13.30881876 REF_stress="0.29450167116681475 0.2800021858176899 0.27854911530113374 -0.0012567322190699638 -0.0011706038682948183 0.0005659700611204925" pbc="T T T" -Li 1.87863094 2.79296203 1.47365523 -0.50062344 -0.19057283 -0.57599630 -Li 2.60817376 0.15711585 1.38547268 0.02095047 -0.35274634 -0.05198737 -Li 4.57474195 2.11332436 1.36193894 0.16782922 0.22548919 -0.08688484 -Li 10.27217837 4.61561199 3.94130730 0.21085445 -0.31344465 0.21217827 -Li 7.65425746 3.70041816 3.81538849 -0.63807241 0.20197015 0.65955515 -Li 8.20074372 6.41672035 4.01930501 0.13046551 0.29961960 0.09756092 -Cu 8.61084868 4.88267023 1.99167029 0.39404328 0.45302019 -0.44176434 -Cu 2.87797362 1.68138687 3.40918643 0.21455292 -0.32333532 0.18733851 +Lattice="3.20161 0.0 0.0 0.0 4.92159 0.0 0.0 -0.8864753573069276 9.063762606169005" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 22" vasp_rundir=run_iter_0/run_VASP_u1y0b7ft REF_energy=-13.15758303 REF_stress="0.2624007855826029 0.3004217213078934 0.29988767056162 0.009984067619219626 0.004636106914536748 -0.006246036454459791" pbc="T T T" +Li 1.87739661 2.96628388 6.71963080 0.03798900 -0.10922219 0.54632920 +Li 0.37922318 1.03158899 2.38548696 -0.10173238 0.15135620 -0.87543093 +Li 3.57794576 0.46960427 6.64674367 -0.22883933 -0.02452334 0.26250494 +Li 1.87347548 3.59591207 2.32349853 -0.06632263 -0.13096490 -0.17804786 +Li 1.85001486 0.73534012 4.40828671 0.10089061 -0.20475295 0.34157716 +Li 0.16878488 3.00716338 4.51440885 0.07854443 0.21419970 -0.04544841 +Cu 1.72641350 -0.39387721 8.65056854 0.75514271 2.44973348 -1.10949093 +Cu 3.39544328 4.29451430 0.41728413 -0.57567240 -2.34582600 1.05800682 +20 +Lattice="4.34148 0.0 0.0 0.0 10.72968 0.0 0.0 -5.364839999999997 9.292175454477817" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=70 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 23" vasp_rundir=run_iter_0/run_VASP_6u8xf1ym REF_energy=-31.6221951 REF_stress="0.26828767022288086 0.2602302956036244 0.2588541210100274 0.0012625555096353583 -0.0007188077300896788 9.912691768071018e-05" pbc="T T T" +Li 3.39752600 -1.23823421 8.43587043 0.09972872 -0.27852665 -0.33704652 +Li 3.50015758 2.47353410 6.14357921 -0.21396328 0.00776859 0.13219177 +Li 3.50577587 -1.19579979 3.99930992 -0.23571571 0.02737749 0.42374271 +Li 1.04788141 7.81544874 3.07860957 0.03602199 0.07841536 -0.08706346 +Li 1.01782164 3.90096978 5.07342631 -0.22142438 0.31681956 0.48288540 +Li 0.93739666 4.03915018 0.95249862 -0.00109263 -0.03043685 0.22372769 +Li 2.61039438 6.39168873 4.88690128 0.17733521 -0.36533449 -0.50632962 +Li 2.67861916 6.21038502 1.12185853 0.25171054 -0.07148813 0.90328108 +Li 2.64675851 3.36906096 3.17240634 0.53946240 0.55432251 -0.37456479 +Li 1.67785301 0.77872833 7.99867273 -0.42510898 0.10092719 -0.82954635 +Li 1.58011255 -1.82164348 6.00332003 -0.21970419 0.42610393 0.24700114 +Li 1.53451212 1.25033359 4.42975469 -0.06684192 -0.80097990 0.46970286 +Li 4.36236636 -4.16393358 6.73990109 0.23421643 0.30092594 0.12276635 +Li 0.01968612 8.00977979 0.01713683 0.08896679 -0.27186080 0.06550393 +Li -0.01156483 1.36676306 2.27160356 -0.07815432 0.08398668 0.44298936 +Cu 4.26949558 -1.05920908 1.86053119 0.09659427 0.17580444 -0.69284656 +Cu 0.03436183 1.84998640 0.03240840 -0.02192637 -0.31401363 -0.61478268 +Cu -0.03850823 4.28400259 7.59852411 0.08381847 0.39930429 -0.03150562 +Cu 3.57704458 0.09312748 6.11086219 0.17661473 -0.25070000 0.17850947 +Cu 0.83661414 5.39796688 3.19494602 -0.30053775 -0.08841552 -0.21861616 +24 +Lattice="4.76286 0.0 0.0 -1.2436573189197642 7.215293544215461 0.0 -1.7080489119826316 -2.5834052588361276 11.566205945706345" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=72 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 24" vasp_rundir=run_iter_0/run_VASP_kbfycmix REF_energy=-41.80632243 REF_stress="0.3135908230574026 0.3246335856094899 0.3142129442499477 -0.0015955963136720364 -0.005776659264556409 -0.005431899053460462" pbc="T T T" +Li 1.77536499 5.76213945 3.80105125 -0.52138276 -0.16474017 -0.31562776 +Li 1.67572159 5.79246433 0.38277526 -0.34849254 -0.30490654 0.39634584 +Li 1.48069889 2.30957311 9.92089791 -0.54704795 -0.08283145 -0.09402429 +Li 2.70844118 4.03279316 5.57344649 -0.18099024 -0.12773417 -0.53092247 +Li 2.49807014 -0.28051739 9.01785700 0.01608881 0.89320545 0.61446729 +Li 0.40560057 2.51389932 5.06804130 -0.40125455 -0.02861217 -0.26670122 +Li -0.19183518 3.52489167 0.38015135 0.33173155 -0.00335896 -0.35057372 +Li -0.38105283 0.89556884 2.98714041 0.52329741 0.56158336 -0.14534898 +Li -0.45032319 3.23411550 7.40839260 0.13526516 0.04429357 0.66922011 +Li -0.94998726 5.44584014 1.97050734 -0.05215762 0.03407056 0.20794572 +Li 1.74153360 4.88550009 8.10411324 0.35580537 -1.01115688 0.18055083 +Li -0.76148873 6.37822741 4.77523807 0.84174523 0.04646377 0.20163946 +Li 2.55774327 2.53531011 1.47930810 -0.12913063 0.36943359 0.62564167 +Li 0.19714057 -0.21929167 10.61261308 -0.22821387 -0.01258266 -0.36835442 +Li 1.97398082 1.94332326 7.13634190 0.18662702 -0.54027739 0.17488830 +Li 0.38769114 0.35390480 0.43243325 0.05963587 0.27380132 -0.41170178 +Li -1.57757307 -0.43864132 6.35059413 -0.14843429 0.58936260 -0.25862965 +Li 0.64660523 -1.36547366 7.62998061 -0.22603000 0.08933617 0.03244373 +Cu 2.27977545 1.02437989 4.26450672 0.18423731 0.91813531 2.30919420 +Cu -1.43463222 3.70217131 9.86507664 -0.56579433 -0.29065180 -0.39204258 +Cu -0.17582230 0.88769617 8.31275439 -0.04091582 0.18093612 -0.14756868 +Cu 1.56830185 -2.16167153 10.32273570 1.07503789 0.35380767 0.07633648 +Cu 0.58619166 3.84820581 2.84801583 0.14928837 -0.41460058 -0.06848897 +Cu 2.12074426 0.34782171 2.28728172 -0.46891538 -1.37297672 -2.13868912 +12 +Lattice="6.5486 0.0 0.0 -3.274299999999999 5.671253959222776 0.0 0.0 0.0 6.88327" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=74 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 25" vasp_rundir=run_iter_0/run_VASP_ygvruzu1 REF_energy=-18.18778881 REF_stress="0.2557307852460208 0.2616168750675606 0.2698138617976768 -0.0032315028772638052 0.0015975281543691342 0.0017837448648907411" pbc="T T T" +Li 2.12640831 2.87848757 4.80313552 -0.45878565 0.33083582 -0.35631160 +Li 3.15771714 0.32893457 4.71495297 -0.83158157 -0.35820692 -0.10917929 +Li 4.89867024 2.50333353 4.69141923 0.13660731 0.12612416 0.10662046 +Li -0.56465709 2.30350771 1.23426109 -0.77635848 -0.26036228 0.56199623 +Li 1.57292343 3.76900673 1.10834228 0.40811456 -0.07906506 0.57256745 +Li -0.98604286 4.93104057 1.31225880 0.26558322 0.45297780 0.46485697 +Li 1.01674234 0.95693593 6.65459892 0.46601789 0.45373588 -0.62117868 +Li 5.02121008 0.41683155 6.36555922 -0.30778007 -0.09874207 -0.09918383 +Li 3.61712927 4.17410118 6.39293468 0.45515166 -0.28912484 -0.30205047 +Cu -2.01797909 4.60022272 3.61412203 -0.90782582 0.47919238 0.15396353 +Cu 0.20597721 1.74618092 3.64194169 0.51848192 -0.98254375 -0.22366772 +Cu 1.68362993 5.20352272 3.52120704 1.03237502 0.22517887 -0.14843306 16 -Lattice="5.36072 0.0 0.0 0.0 7.33238 0.0 -2.6803579264568294 -1.6063137968301924 6.814898784119469" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=76 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_9vu5yrci REF_energy=-27.98033495 REF_stress="0.33493929146341467 0.32828391423997494 0.3133558929534968 -0.0033840741461404807 -0.0015251270542069816 0.0022597155787931968" pbc="T T T" -Li 2.03721336 0.81025326 2.88519377 -0.13071111 -0.29348847 0.11738719 -Li -1.83523724 4.46685435 2.79701122 -0.44550483 -0.20177245 -0.09832967 -Li 4.13206835 6.42403695 0.22296685 -0.42756441 -0.32129001 -0.09008203 -Li 1.44082963 2.63476170 0.22334131 0.35021171 0.10041911 0.16484390 -Li -1.36986952 -0.94357036 4.92674874 -0.06867684 0.40934733 0.07396191 -Li 1.33783956 2.81266456 5.13066525 -0.10307861 0.26230162 -0.15489455 -Li 0.09866582 2.71630782 2.83014049 0.48559843 0.25498684 -0.35968582 -Li -0.21204422 6.53048101 2.54110080 0.03680256 -0.06839359 0.40203507 -Li 4.21036745 4.07321055 5.91179268 -0.02595839 0.04486391 0.13238725 -Li 1.13348775 0.33586442 5.99772266 0.11360718 -0.38712412 -0.17983226 -Li 3.75522828 2.06252427 4.50420476 -0.00138174 -0.54796297 0.00965050 -Li 1.43955270 5.62574094 4.38347011 -0.00812135 -0.50147790 -0.28074575 -Cu 4.52176396 3.70470409 0.53565005 0.27269360 0.24638563 0.66444748 -Cu 0.87952893 0.30832776 0.68560548 0.14678631 -0.13719011 -0.14025052 -Cu 1.23944650 4.79836860 1.39507223 -0.29954892 0.38663378 0.21385957 -Cu 4.03772519 1.11622509 1.64863666 0.10484642 0.75376141 -0.47475227 +Lattice="4.26226 0.0 0.0 0.9933511780174303 4.144890076314616 0.0 0.19766881688122476 0.15589348027014993 14.753992407522855" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=75 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 26" vasp_rundir=run_iter_0/run_VASP_19abv63l REF_energy=-28.14880962 REF_stress="0.32824875639952916 0.3276074541693874 0.3283968020936934 -0.00018814114254737228 0.0027145515254294243 -0.0025806100815124315" pbc="T T T" +Li 4.68285878 0.50049850 1.29201479 0.03633997 -0.38040716 -0.09821612 +Li 1.83109789 4.44026739 8.58082845 -0.89382918 0.13222936 -0.08102332 +Li 2.63237553 0.97576296 13.71095720 -0.59547854 -0.19643338 -0.46350297 +Li 1.40637461 2.07250352 6.33433546 -0.65904032 -0.02232522 0.24586023 +Li 1.37930785 4.13232948 12.06628426 0.34487668 0.29942315 0.09165174 +Li 4.36535248 0.13090572 4.89320457 -0.12156195 0.35998509 -0.09638075 +Li 2.19964356 0.91965642 3.57257913 0.09972452 0.04772900 -0.27015029 +Li 1.64173527 2.06482598 10.66053563 -0.38523863 -0.23520247 0.16279350 +Li 3.75549472 3.86237294 10.02966763 0.39532001 -0.03825464 0.07426145 +Li 4.57189633 2.66943878 2.73860140 -0.26055186 0.08541495 0.06441902 +Li 4.84388367 3.02936561 14.38033159 -0.09448492 -0.56379090 0.01383748 +Li 3.70413931 4.11047173 6.88260074 0.24831279 -0.18862489 0.27247208 +Cu 2.55923411 2.01335906 15.75322698 0.53471894 0.70585843 0.67505073 +Cu 2.66092023 1.94944938 8.52618621 0.78518904 0.21765083 -0.24798655 +Cu 3.65587882 2.45840341 12.09038827 0.00600496 0.18557748 0.07454232 +Cu 3.10389354 2.86247606 4.96695649 0.55969849 -0.40882963 -0.41762855 +12 +Lattice="6.20039 0.0 0.0 1.6707475639784062 6.176085351082854 0.0 2.2035229970478465 1.6072546301598492 6.975863184109262" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=77 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 27" vasp_rundir=run_iter_0/run_VASP_zw0razkt REF_energy=-19.00649597 REF_stress="0.2519915923803749 0.25478610193810663 0.245728938294841 -0.0019187434519329122 -0.004990167329996281 0.001644393037444577" pbc="T T T" +Li 4.39161072 4.89390505 4.05330304 -0.15532378 -0.22550747 -0.31215027 +Li 8.55075627 4.66160921 5.99222471 -0.32030859 0.27646544 -0.31401086 +Li 2.10344686 3.70945275 0.77493341 -0.33920677 -0.34493113 0.38074606 +Li 7.78164130 1.12905769 3.84756453 -0.02070638 0.23806962 0.34012054 +Li 5.36978697 3.33999778 5.91082366 0.09354363 0.12312249 0.37680065 +Li 5.04105537 1.67834135 4.01158718 0.09118281 -0.27863040 -1.05765475 +Li 2.85611264 6.30690597 1.50849892 -0.10780487 0.66957090 -0.83056991 +Li 4.72191376 4.37074733 1.23219366 0.63522649 -0.28778509 0.23913820 +Li 5.70326455 6.42944922 5.85356149 0.15685618 -0.18581897 -0.05294798 +Cu 3.14988154 2.39836988 5.31085808 -0.41999138 0.40901669 0.33775173 +Cu 1.78413843 4.94421720 3.05271876 -0.12286118 -0.11102870 0.64545618 +Cu 5.08412893 1.14875775 0.13471460 0.50939384 -0.28254337 0.24732041 +8 +Lattice="2.50024 0.0 0.0 0.0 6.98613 0.0 0.0 -3.4930649999999988 6.050166054140582" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=93 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 28" vasp_rundir=run_iter_0/run_VASP_tdr4k7ak REF_energy=-11.44087686 REF_stress="1.7018954206674692 1.5740316784555095 1.633857023530224 -0.012644168986740466 0.0032477495067939517 0.001569230762301734" pbc="T T T" +Cu 1.87844921 2.33520774 0.27737229 0.97175184 -1.86660749 -1.58765267 +Cu 1.98108078 5.60407760 1.90460785 0.92613046 0.79117686 -1.04920471 +Cu 1.98669908 2.57941137 3.86259363 0.26251532 -2.70139555 0.60253200 +Cu 1.88303380 1.09768906 5.79098964 0.60627117 1.53470181 0.63730382 +Cu 1.85297402 -2.32575596 3.94965273 -0.02458179 1.34439474 1.36921507 +Cu 1.77254904 0.88911399 2.17204972 -0.35533532 0.67451423 -0.14930742 +Cu 0.88571758 -0.14123072 4.18000911 -0.98409560 -0.27190001 -0.96648115 +Cu 0.95394236 3.49981817 1.87424700 -1.40265608 0.49511541 1.14359505 24 -Lattice="5.17774 0.0 0.0 -0.2430635077701606 6.666130125101854 0.0 0.0 0.0 8.53272" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=80 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_eszk6evn REF_energy=-29.21173999 REF_stress="1.7090363264836377 1.6922399871283904 1.6375401209886387 -0.0031491626668979046 -0.005754281900204345 -0.035368905708850554" pbc="T T T" -Cu -0.24393904 3.25958743 7.44753333 -1.27899857 0.94038822 -1.64192612 -Cu -0.14130747 3.24999853 1.12654183 -2.15594201 1.54867845 0.40272204 -Cu -0.25127087 5.78118900 1.10310792 -2.05361234 -1.90770162 0.11160053 -Cu -0.35493615 5.65810376 7.33609166 -1.53001028 -0.61734007 -0.30224668 -Cu 2.36758135 4.79918630 0.97756528 0.64719652 1.81742683 1.78966813 -Cu 2.28715637 4.88923121 7.41408767 0.61526757 1.06573667 -1.59084796 -Cu -0.30576888 4.32232104 3.26296935 1.25202261 -0.12193217 -3.39006046 -Cu -0.23754410 4.47030423 5.27384071 1.07500173 -0.45445664 3.44610393 -Cu 3.76273493 1.24699612 1.03783324 1.23005330 -0.08081393 -0.06535458 -Cu 3.85474300 1.17583999 7.35061803 0.56409109 0.00587811 1.18127358 -Cu 3.98726385 -0.03043949 5.42656433 -0.01044300 -4.30568666 -2.07407932 -Cu 3.94166341 -0.13341282 2.98272158 1.51837018 -2.34967504 0.75187964 -Cu 0.35328209 1.31400079 5.71057321 0.53128325 1.94398764 -0.43518712 -Cu 0.35208186 1.58381446 2.70646501 -2.49619239 0.62571996 1.73265130 -Cu 2.58016683 1.53488100 2.96850790 1.21185710 1.01322662 4.29998176 -Cu 2.51974723 1.51892749 5.52207212 0.36900354 1.93025320 -2.51287552 -Cu 1.69542043 0.25892495 7.41514044 0.14241851 2.59554674 0.46929726 -Cu 1.62255037 0.36753677 1.21115558 1.59445865 0.87568801 -1.71702388 -Cu 2.83158286 3.95422257 5.33249446 -0.96556151 -1.39878491 1.52591197 -Cu 2.69756167 3.89422091 3.21385830 -1.50674949 0.31304382 -1.15377470 -Cu 1.51905945 5.89913380 5.30571616 -0.11510930 0.63715855 2.05435538 -Cu 1.44735621 5.99895228 3.25199434 -1.16779908 -1.07711994 -1.41673576 -Cu 1.92962669 2.81868716 7.33528182 1.19110997 -2.11016746 1.00853149 -Cu 1.87231572 2.75447343 1.38740544 1.33828396 -0.88905439 -2.47386492 -18 -Lattice="3.69859 0.0 0.0 -1.8246627817580994 7.805165559100384 0.0 -0.014870686706547216 -3.5277966168889376 7.263978558713112" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=87 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_hp8zfyuw REF_energy=-22.30910581 REF_stress="1.7637788836657577 1.782000063815936 1.7412385745817518 -0.016024658053729605 -0.02017517445976703 -0.01645097361790189" pbc="T T T" -Cu 0.23515892 3.27086274 4.55550423 -1.87189849 -0.21911581 -2.60497713 -Cu 3.47308103 -2.40410737 4.33468506 0.13125295 0.99144205 -0.56200662 -Cu 0.38293565 -0.68193069 2.50119450 -3.17823455 0.07608586 0.29726112 -Cu -0.49349559 4.11542558 0.56165157 0.00304297 -1.16844588 0.26683635 -Cu 1.05243407 4.18184893 6.17704703 1.34730998 2.57770597 1.39097876 -Cu -0.96017577 1.85927649 6.05602618 -0.30550428 2.03296308 -1.49594004 -Cu 0.58713758 2.67255723 2.15857362 -0.02134305 1.94091446 -1.14678144 -Cu 2.01842507 -0.50951631 3.79610012 1.20512223 0.17248197 2.42301970 -Cu 1.98652680 2.04661388 3.73781439 1.00883589 -0.52750398 2.67060903 -Cu 0.28723060 5.64785062 2.23929922 1.85004426 -1.30203757 0.36133882 -Cu 0.88518247 2.48829975 7.34711908 0.69184369 -3.63556375 0.45098214 -Cu -1.34392540 4.11830554 2.67645708 -0.27011356 -0.76875315 -0.01358910 -Cu 1.35582992 -2.10580605 7.29694138 -0.26956800 0.73538567 0.92068078 -Cu 2.82694441 1.21145069 1.89610362 -0.97683050 -2.29775252 -2.11664819 -Cu 1.32339034 0.17652145 6.33861043 -0.07970335 -0.98037825 1.26341390 -Cu 0.11971279 0.72998880 4.49130078 0.93220233 -0.31081062 -1.51616522 -Cu 3.21860683 -1.32362765 6.32701338 -0.72794147 1.99938082 -0.45845767 -Cu -0.92758338 7.10176669 0.42528908 0.53148294 0.68400165 -0.13055520 -14 -Lattice="3.35107 0.0 0.0 1.2440603502098713 7.248759501641345 0.0 0.6976075397866175 1.2766839829955305 7.9406959244700674" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=95 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_0ai_jwvl REF_energy=-17.64825757 REF_stress="1.534902469992402 1.5411944326631384 1.5554827952898314 -0.012666255652804992 0.013344999079642046 -0.024378958650948756" pbc="T T T" -Cu 1.82278895 3.49009400 4.88338801 -2.87705161 -0.38950642 -1.45712476 -Cu 4.79314986 7.54294016 7.06992183 -3.64355498 -1.19711108 -1.23533202 -Cu 1.87916339 5.41883179 6.65083423 -0.73983198 -1.09528737 1.01158396 -Cu 3.50173546 3.69985000 6.33019256 0.16398884 -0.73323457 2.80193515 -Cu 2.62437013 7.74734876 3.09937271 0.73121247 0.63545872 -0.48856421 -Cu 2.10114385 2.66051702 2.70723598 0.49093718 0.65766884 -1.04915813 -Cu 1.62947516 1.74504231 7.39831014 3.35003429 4.24012313 -1.44807928 -Cu 4.01146261 7.39165413 1.03272436 -1.07611356 2.79973855 3.93725759 -Cu 4.66667496 6.00800394 3.23632774 -0.44551409 -1.33169453 -0.79726727 -Cu 3.00288368 7.54608874 5.48904733 0.42390770 -0.85075883 -1.71304899 -Cu 4.10537959 3.73460844 8.55561567 0.29142837 0.00294021 1.34093452 -Cu 3.26160307 1.92177468 4.77653333 1.89991655 -1.39513357 -1.09126951 -Cu 3.07334999 5.21930538 4.69079922 0.90284743 2.30472046 -1.24653045 -Cu 2.36009050 5.88344939 0.75209906 0.52779338 -3.64792354 1.43466342 -14 -Lattice="4.3837 0.0 0.0 0.0 6.82 0.0 0.0 -3.409999999999999 5.906293253809873" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=98 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_d47_954g REF_energy=-18.91836434 REF_stress="1.6587265288224085 1.6237574910380317 1.6709497917796605 0.0018952213074260335 0.0010862935442978597 -0.012847597551212502" pbc="T T T" -Cu 2.56086256 4.58338689 0.39640604 -0.24002699 2.44160895 -1.11924814 -Cu 2.66349413 4.21077177 3.79207124 -1.27421173 -2.04899395 1.67904982 -Cu 2.66911243 1.47534304 1.71222370 -3.69898529 -3.82149358 -1.83041107 -Cu 0.11355957 0.57828907 5.06659487 -2.40853579 0.14161431 2.67371192 -Cu 0.08349980 -1.52177669 3.71816372 0.83973026 -0.62838266 -0.89493666 -Cu 0.00307482 0.60453471 2.84018789 0.66908339 2.52693301 -0.82088482 -Cu 0.34201388 -0.92320100 1.22457739 -1.03937408 -1.08790825 -2.16396855 -Cu 0.41023866 2.87415192 4.54760575 -1.97174989 0.83592242 -0.19751141 -Cu 0.37837802 -2.07433621 5.92939407 -0.66487643 -0.28377103 2.56340154 -Cu 2.03495624 -0.67017595 2.72676435 1.71403866 0.91684569 -2.15544862 -Cu 1.93721578 1.51357525 3.99860410 3.08857866 0.01264831 -1.43762733 -Cu 1.89161534 -0.63598085 4.93461459 3.36491888 -1.19417407 2.15181594 -Cu 3.62766540 3.21403333 1.83594562 3.38519794 2.72937938 0.73437718 -Cu 1.43461429 3.48384700 1.98590105 -1.76378757 -0.54022852 0.81768019 +Lattice="6.89693 0.0 0.0 1.9168950433289038 6.625191077830215 0.0 1.9168950433289038 1.4408949435423573 6.466604872685137" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=95 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 29" vasp_rundir=run_iter_0/run_VASP_85axgf2u REF_energy=-29.61384071 REF_stress="1.6698359821429247 1.7226751388195018 1.701825772104039 -0.004467991510465062 -0.018254078139897423 -0.05113317347565181" pbc="T T T" +Cu 5.65313188 7.39552452 6.00263437 -1.60745152 -0.22703991 0.08361488 +Cu 8.82502722 3.30056011 5.91717038 -1.43065234 -0.08573875 -0.13842998 +Cu 8.83273913 6.59526590 1.90546090 -1.93858330 -0.87604238 0.69797129 +Cu 5.18151562 0.61257278 0.47944782 -0.17539444 -0.28963709 0.92161767 +Cu 2.08219208 1.35345034 4.34170475 -1.83612661 0.91778410 2.11830586 +Cu 1.99967349 4.64143321 0.56016409 -0.05226031 0.36410866 -1.48049246 +Cu 6.35380591 5.42977824 2.07212322 0.25863452 0.39958206 -1.22831354 +Cu 4.73790288 5.33832296 4.87639690 0.03224650 -0.44231695 0.91693840 +Cu 7.08825192 2.90020341 3.99730891 0.99017486 0.50142215 1.11560321 +Cu 4.32368157 4.91493197 1.41856378 0.74093352 0.45724723 -0.14196355 +Cu 5.91006891 2.19302928 2.35284688 -0.97798121 -0.79740406 -0.24769732 +Cu 3.48225880 3.50602535 4.41896216 1.19785145 0.31383645 1.16730986 +Cu 9.67194524 6.03738899 4.22586772 -0.08668331 0.75119347 -0.89704386 +Cu 8.09104256 7.78543320 5.15332699 -0.41077706 0.08768075 -1.23652029 +Cu 8.65855964 5.86373650 6.26208711 0.23500802 -0.15303702 2.31145965 +Cu 1.00767678 2.40999325 1.43612694 1.51267761 1.41211974 -0.02170319 +Cu 2.69372548 1.19936390 0.08907396 0.33497022 1.62778644 -0.92206211 +Cu 2.02208740 0.46005141 2.16908617 2.62775776 -0.42253748 0.81072239 +Cu 2.81130313 3.73137073 2.34659243 -2.67132856 -0.22164315 2.03517426 +Cu 3.76074282 1.75535074 3.12010318 1.72886483 -0.55393377 -2.22229087 +Cu 4.19968179 2.69964095 0.91300031 -0.14207532 -0.71346568 0.12467099 +Cu 7.90289625 4.98373168 3.57968021 2.37223001 -1.44283954 -2.06989044 +Cu 6.93185501 4.84167900 5.47913467 -0.85035306 -2.43040015 1.25544036 +Cu 6.41860890 6.51191887 4.18989435 0.14831775 1.82327489 -2.95242123 1 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=isolated_atom vasp_rundir=run_iter_0/run_VASP_rlqp21is REF_energy=-0.02897771 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=isolated_atom _ConfigSet_loc=" / 1 / 0" vasp_rundir=run_iter_0/run_VASP_ab1knpon REF_energy=-0.02897771 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.00000030 0.00000008 -0.00000002 1 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=isolated_atom vasp_rundir=run_iter_0/run_VASP_618r8uir REF_energy=1.58219012 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 -0.00000132 -0.00000112 0.00000621 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=isolated_atom _ConfigSet_loc=" / 1 / 1" vasp_rundir=run_iter_0/run_VASP_u6x0dq7w REF_energy=1.58219011 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 -0.00000132 -0.00000112 0.00000625 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_bwpnw5wa REF_energy=0.82100856 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 2" vasp_rundir=run_iter_0/run_VASP_gw6ixny6 REF_energy=0.82100856 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -5.24658742 0.00000022 0.00000015 Li 1.56000000 0.00000000 0.00000000 5.24658742 -0.00000022 -0.00000015 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_2uy2e4k_ REF_energy=0.27194294 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 3" vasp_rundir=run_iter_0/run_VASP_ol649mt1 REF_energy=0.27194294 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -4.40127395 -0.00000005 -0.00000002 Li 1.67384615 0.00000000 0.00000000 4.40127395 0.00000005 0.00000002 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_7tqs0dbk REF_energy=-0.18238427 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 4" vasp_rundir=run_iter_0/run_VASP_ntpkq8nm REF_energy=-0.18238427 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -3.58943213 0.00000020 0.00000008 Li 1.78769231 0.00000000 0.00000000 3.58943213 -0.00000020 -0.00000008 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_qlwc1250 REF_energy=-0.54786675 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 5" vasp_rundir=run_iter_0/run_VASP_pjjugf18 REF_energy=-0.54786675 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -2.84543834 0.00000006 -0.00000000 Li 1.90153846 0.00000000 0.00000000 2.84543834 -0.00000006 0.00000000 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_dxlsv841 REF_energy=-0.83367027 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 6" vasp_rundir=run_iter_0/run_VASP_9vmz_2am REF_energy=-0.83367027 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -2.19167701 0.00000010 -0.00000011 Li 2.01538462 0.00000000 0.00000000 2.19167701 -0.00000010 0.00000011 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_5w8aayrm REF_energy=-1.0505164 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 7" vasp_rundir=run_iter_0/run_VASP_007zgcmy REF_energy=-1.0505164 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -1.63410065 0.00000003 0.00000001 Li 2.12923077 0.00000000 0.00000000 1.63410065 -0.00000003 -0.00000001 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_pvjc625j REF_energy=-1.20926161 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 8" vasp_rundir=run_iter_0/run_VASP_n145vbn1 REF_energy=-1.20926161 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -1.16951023 -0.00000009 0.00000017 Li 2.24307692 0.00000000 0.00000000 1.16951023 0.00000009 -0.00000017 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_8jeb341j REF_energy=-1.32001803 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 9" vasp_rundir=run_iter_0/run_VASP_828xvwcm REF_energy=-1.32001803 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -0.78924139 -0.00000002 0.00000002 Li 2.35692308 0.00000000 0.00000000 0.78924139 0.00000002 -0.00000002 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_vkbirhyx REF_energy=-1.39173313 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 10" vasp_rundir=run_iter_0/run_VASP_peyjqbcc REF_energy=-1.39173313 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -0.48178289 -0.00000015 0.00000019 Li 2.47076923 0.00000000 0.00000000 0.48178289 0.00000015 -0.00000019 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_42kx4rsn REF_energy=-1.43208058 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 11" vasp_rundir=run_iter_0/run_VASP_sklknq8l REF_energy=-1.43208058 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -0.23626796 0.00000009 -0.00000014 Li 2.58461538 0.00000000 0.00000000 0.23626796 -0.00000009 0.00000014 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_q5lqlluh REF_energy=-1.44749473 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 12" vasp_rundir=run_iter_0/run_VASP_yis5a9x2 REF_energy=-1.44749473 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -0.04217123 -0.00000012 0.00000024 Li 2.69846154 0.00000000 0.00000000 0.04217123 0.00000012 -0.00000024 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_hdtf185h REF_energy=-1.44329962 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 13" vasp_rundir=run_iter_0/run_VASP_si_8ht61 REF_energy=-1.44329962 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.10960336 0.00000016 -0.00000021 Li 2.81230769 0.00000000 0.00000000 -0.10960336 -0.00000016 0.00000021 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_vlkzi7ig REF_energy=-1.42384838 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 14" vasp_rundir=run_iter_0/run_VASP_ya2nziuu REF_energy=-1.42384838 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.22687422 0.00000049 -0.00000086 Li 2.92615385 0.00000000 0.00000000 -0.22687422 -0.00000049 0.00000086 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_dtphgnjy REF_energy=-1.39268802 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 15" vasp_rundir=run_iter_0/run_VASP_y4c9u3do REF_energy=-1.39268802 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.31620791 0.00000019 -0.00000031 Li 3.04000000 0.00000000 0.00000000 -0.31620791 -0.00000019 0.00000031 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_h8qb_rny REF_energy=-1.35269462 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 16" vasp_rundir=run_iter_0/run_VASP_knmeg609 REF_energy=-1.35269462 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.38287850 0.00000003 -0.00000009 Li 3.15384615 0.00000000 0.00000000 -0.38287850 -0.00000003 0.00000009 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_2irm5ugw REF_energy=-1.30620832 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 17" vasp_rundir=run_iter_0/run_VASP_j882skuq REF_energy=-1.30620832 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.43099038 0.00000010 -0.00000031 Li 3.26769231 0.00000000 0.00000000 -0.43099038 -0.00000010 0.00000031 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_7_jkw0iy REF_energy=-1.25512187 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 18" vasp_rundir=run_iter_0/run_VASP_c421bdg3 REF_energy=-1.25512187 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.46414330 0.00000062 -0.00000316 Li 3.38153846 0.00000000 0.00000000 -0.46414330 -0.00000062 0.00000316 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_hy_bgm76 REF_energy=-1.20097468 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 19" vasp_rundir=run_iter_0/run_VASP_dpesxm2l REF_energy=-1.20097468 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.48525029 0.00000031 -0.00000202 Li 3.49538462 0.00000000 0.00000000 -0.48525029 -0.00000031 0.00000202 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_gdz_r0ib REF_energy=-1.1449962 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 20" vasp_rundir=run_iter_0/run_VASP_42j493jw REF_energy=-1.1449962 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.49671978 -0.00000231 0.00001368 Li 3.60923077 0.00000000 0.00000000 -0.49671978 0.00000231 -0.00001368 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_rt4llxcl REF_energy=-1.08817844 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 21" vasp_rundir=run_iter_0/run_VASP_v6856bpj REF_energy=-1.08817844 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.50047162 -0.00000298 0.00001864 Li 3.72307692 0.00000000 0.00000000 -0.50047162 0.00000298 -0.00001864 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_1m2wwfrb REF_energy=-1.03128817 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 22" vasp_rundir=run_iter_0/run_VASP__acuqknt REF_energy=-1.03128817 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.49823598 0.00000778 -0.00006800 Li 3.83692308 0.00000000 0.00000000 -0.49823598 -0.00000778 0.00006800 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_m3ccysn0 REF_energy=-0.97497936 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 23" vasp_rundir=run_iter_0/run_VASP_drxd9_2p REF_energy=-0.97497936 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.49073229 0.00000003 0.00000085 Li 3.95076923 0.00000000 0.00000000 -0.49073229 -0.00000003 -0.00000085 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_evvsn82e REF_energy=-0.91970023 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 24" vasp_rundir=run_iter_0/run_VASP_cdegfw6p REF_energy=-0.91970023 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.47980482 -0.00000004 0.00000352 Li 4.06461538 0.00000000 0.00000000 -0.47980482 0.00000004 -0.00000352 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_m1qw_mc_ REF_energy=-0.86584043 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 25" vasp_rundir=run_iter_0/run_VASP_8x6b0ko8 REF_energy=-0.86584043 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.46591010 0.00000436 -0.00001722 Li 4.17846154 0.00000000 0.00000000 -0.46591010 -0.00000436 0.00001722 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_e9x4_2_4 REF_energy=-0.81368968 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 26" vasp_rundir=run_iter_0/run_VASP_1fvdfj2_ REF_energy=-0.81368968 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.44987854 0.00000005 0.00000119 Li 4.29230769 0.00000000 0.00000000 -0.44987854 -0.00000005 -0.00000119 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_hb5ykpjw REF_energy=-0.7634646 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 27" vasp_rundir=run_iter_0/run_VASP_2f6kodw9 REF_energy=-0.7634646 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.43222568 -0.00000036 0.00000109 Li 4.40615385 0.00000000 0.00000000 -0.43222568 0.00000036 -0.00000109 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_i5t8n16o REF_energy=-0.71532339 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.41347434 0.00000112 -0.00000132 -Li 4.52000000 0.00000000 0.00000000 -0.41347434 -0.00000112 0.00000132 +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 28" vasp_rundir=run_iter_0/run_VASP_qgnvzvps REF_energy=-0.71532339 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.41347435 0.00000112 -0.00000132 +Li 4.52000000 0.00000000 0.00000000 -0.41347435 -0.00000112 0.00000132 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_vgj0251b REF_energy=-0.66937503 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.39388091 0.00000156 0.00000557 -Li 4.63384615 0.00000000 0.00000000 -0.39388091 -0.00000156 -0.00000557 +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 29" vasp_rundir=run_iter_0/run_VASP_47t0fm74 REF_energy=-0.66937503 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.39388083 0.00000156 0.00000557 +Li 4.63384615 0.00000000 0.00000000 -0.39388083 -0.00000156 -0.00000557 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_fhe7sugz REF_energy=-0.62569065 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 30" vasp_rundir=run_iter_0/run_VASP_qykth9jt REF_energy=-0.62569065 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.37366459 0.00000046 0.00000186 Li 4.74769231 0.00000000 0.00000000 -0.37366459 -0.00000046 -0.00000186 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_swme13pt REF_energy=-0.58430741 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 31" vasp_rundir=run_iter_0/run_VASP_bepcbg1r REF_energy=-0.58430741 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.35333461 0.00000034 0.00000211 Li 4.86153846 0.00000000 0.00000000 -0.35333461 -0.00000034 -0.00000211 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_dtmf7rnc REF_energy=-0.54524225 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 32" vasp_rundir=run_iter_0/run_VASP_omi9l3w_ REF_energy=-0.54524225 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.33291723 0.00000288 0.00001494 Li 4.97538462 0.00000000 0.00000000 -0.33291723 -0.00000288 -0.00001494 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_43qx1t96 REF_energy=-0.50849077 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 33" vasp_rundir=run_iter_0/run_VASP_vgyoaka3 REF_energy=-0.50849077 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.31269976 0.00000021 0.00000018 Li 5.08923077 0.00000000 0.00000000 -0.31269976 -0.00000021 -0.00000018 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_4fms7juu REF_energy=-0.47403637 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 34" vasp_rundir=run_iter_0/run_VASP_tu_lpglq REF_energy=-0.47403637 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.29263344 -0.00000014 0.00000058 Li 5.20307692 0.00000000 0.00000000 -0.29263344 0.00000014 -0.00000058 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_w4v6a_ie REF_energy=-0.44184765 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 35" vasp_rundir=run_iter_0/run_VASP_i5o_yo8h REF_energy=-0.44184765 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.27289675 -0.00000014 0.00000121 Li 5.31692308 0.00000000 0.00000000 -0.27289675 0.00000014 -0.00000121 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_tjwp77r1 REF_energy=-0.41188833 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 36" vasp_rundir=run_iter_0/run_VASP_1opob4mr REF_energy=-0.41188833 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.25350494 -0.00000011 0.00000083 Li 5.43076923 0.00000000 0.00000000 -0.25350494 0.00000011 -0.00000083 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_uzmchzfl REF_energy=-0.38411182 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 37" vasp_rundir=run_iter_0/run_VASP_y4v_k5dq REF_energy=-0.38411182 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.23453532 -0.00000008 0.00000081 Li 5.54461538 0.00000000 0.00000000 -0.23453532 0.00000008 -0.00000081 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_i17jpm4r REF_energy=-0.35847142 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 38" vasp_rundir=run_iter_0/run_VASP_n2j3mp_c REF_energy=-0.35847142 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.21600778 -0.00000003 0.00000067 Li 5.65846154 0.00000000 0.00000000 -0.21600778 0.00000003 -0.00000067 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_0en1fe5g REF_energy=-0.33491573 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 39" vasp_rundir=run_iter_0/run_VASP_kbk0axt4 REF_energy=-0.33491573 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.19789498 -0.00000005 0.00000057 Li 5.77230769 0.00000000 0.00000000 -0.19789498 0.00000005 -0.00000057 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_c188ie7a REF_energy=-0.31339509 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 40" vasp_rundir=run_iter_0/run_VASP_5c82ifoo REF_energy=-0.31339509 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.18024645 -0.00000013 0.00000069 Li 5.88615385 0.00000000 0.00000000 -0.18024645 0.00000013 -0.00000069 2 -Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_kniybfpk REF_energy=-0.29386008 pbc="F F F" +Lattice="14.399999999999999 0.0 0.0 0.0 14.399999999999999 0.0 0.0 0.0 14.399999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 41" vasp_rundir=run_iter_0/run_VASP_4cxh7lqi REF_energy=-0.29386008 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.16302107 -0.00000003 0.00000010 Li 6.00000000 0.00000000 0.00000000 -0.16302107 0.00000003 -0.00000010 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_sivx4n65 REF_energy=1.36315147 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 42" vasp_rundir=run_iter_0/run_VASP_2tgir06s REF_energy=1.36315146 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -8.16029780 0.00000008 -0.00000002 Cu 1.49500000 0.00000000 0.00000000 8.16029780 -0.00000008 0.00000002 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_7w1p9e9s REF_energy=0.5871221 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 -6.10717401 0.00000141 -0.00000384 -Cu 1.60410256 0.00000000 0.00000000 6.10717401 -0.00000141 0.00000384 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 43" vasp_rundir=run_iter_0/run_VASP_jlkkewc5 REF_energy=0.5871221 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 -6.10717401 0.00000140 -0.00000384 +Cu 1.60410256 0.00000000 0.00000000 6.10717401 -0.00000140 0.00000384 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_whp1yfkw REF_energy=0.01723553 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 44" vasp_rundir=run_iter_0/run_VASP_7lsl3lqk REF_energy=0.01723553 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -4.39746103 0.00000282 0.00000388 Cu 1.71320513 0.00000000 0.00000000 4.39746103 -0.00000282 -0.00000388 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_fvtq2cpg REF_energy=-0.38351622 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 -2.99501078 0.00000033 -0.00000144 -Cu 1.82230769 0.00000000 0.00000000 2.99501078 -0.00000033 0.00000144 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 45" vasp_rundir=run_iter_0/run_VASP_rx1z6kda REF_energy=-0.38351622 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 -2.99501077 0.00000034 -0.00000144 +Cu 1.82230769 0.00000000 0.00000000 2.99501077 -0.00000034 0.00000144 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_jvhx5rr7 REF_energy=-0.64634712 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 46" vasp_rundir=run_iter_0/run_VASP_jha8q83h REF_energy=-0.64634712 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 -1.86976799 0.00000006 -0.00000144 Cu 1.93141026 0.00000000 0.00000000 1.86976799 -0.00000006 0.00000144 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_qc5zja9m REF_energy=-0.8020383 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 -1.02731348 0.00000025 0.00000007 -Cu 2.04051282 0.00000000 0.00000000 1.02731348 -0.00000025 -0.00000007 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 47" vasp_rundir=run_iter_0/run_VASP_er_re3pt REF_energy=-0.8020383 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 -1.02731349 0.00000024 0.00000007 +Cu 2.04051282 0.00000000 0.00000000 1.02731349 -0.00000024 -0.00000007 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_mo6hzctn REF_energy=-0.87884826 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 -0.41497219 0.00000021 0.00000010 -Cu 2.14961538 0.00000000 0.00000000 0.41497219 -0.00000021 -0.00000010 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 48" vasp_rundir=run_iter_0/run_VASP_jx94e4r8 REF_energy=-0.87884826 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 -0.41497218 0.00000020 0.00000010 +Cu 2.14961538 0.00000000 0.00000000 0.41497218 -0.00000020 -0.00000010 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_p5spdd7k REF_energy=-0.89888306 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.02266457 0.00000000 0.00000001 -Cu 2.25871795 0.00000000 0.00000000 -0.02266457 -0.00000000 -0.00000001 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 49" vasp_rundir=run_iter_0/run_VASP_jur5uo4o REF_energy=-0.89888306 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.02266456 0.00000001 0.00000000 +Cu 2.25871795 0.00000000 0.00000000 -0.02266456 -0.00000001 -0.00000000 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_tzgssbys REF_energy=-0.87873546 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.32761864 -0.00000096 -0.00000245 -Cu 2.36782051 0.00000000 0.00000000 -0.32761864 0.00000096 0.00000245 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 50" vasp_rundir=run_iter_0/run_VASP_bqiujby0 REF_energy=-0.87873546 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.32761863 -0.00000095 -0.00000247 +Cu 2.36782051 0.00000000 0.00000000 -0.32761863 0.00000095 0.00000247 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_1ta8cwjn REF_energy=-0.8306193 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.54286087 0.00000792 0.00000326 -Cu 2.47692308 0.00000000 0.00000000 -0.54286087 -0.00000792 -0.00000326 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 51" vasp_rundir=run_iter_0/run_VASP_3g1acm49 REF_energy=-0.8306193 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.54286088 0.00000792 0.00000326 +Cu 2.47692308 0.00000000 0.00000000 -0.54286088 -0.00000792 -0.00000326 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_6rnfjtib REF_energy=-0.76237986 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 52" vasp_rundir=run_iter_0/run_VASP_q73tw5sd REF_energy=-0.76237986 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.70063893 0.00000106 -0.00000455 Cu 2.58602564 0.00000000 0.00000000 -0.70063893 -0.00000106 0.00000455 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_c5x1u6rl REF_energy=-0.67919412 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.81715935 0.00001684 0.00000165 -Cu 2.69512821 0.00000000 0.00000000 -0.81715935 -0.00001684 -0.00000165 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 53" vasp_rundir=run_iter_0/run_VASP__4vsi1xt REF_energy=-0.67919412 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.81715935 0.00001683 0.00000165 +Cu 2.69512821 0.00000000 0.00000000 -0.81715935 -0.00001683 -0.00000165 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_skip2g1z REF_energy=-0.58552734 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.89386039 0.00000346 0.00000090 -Cu 2.80423077 0.00000000 0.00000000 -0.89386039 -0.00000346 -0.00000090 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 54" vasp_rundir=run_iter_0/run_VASP_txuud4j1 REF_energy=-0.58552734 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.89386038 0.00000346 0.00000089 +Cu 2.80423077 0.00000000 0.00000000 -0.89386038 -0.00000346 -0.00000089 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_o0n_5osj REF_energy=-0.48543218 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 55" vasp_rundir=run_iter_0/run_VASP_8io67st3 REF_energy=-0.48543219 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.93657610 0.00000525 0.00000177 Cu 2.91333333 0.00000000 0.00000000 -0.93657610 -0.00000525 -0.00000177 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_1ajkzi0s REF_energy=-0.38217612 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.95255633 0.00000266 0.00000228 -Cu 3.02243590 0.00000000 0.00000000 -0.95255633 -0.00000266 -0.00000228 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 56" vasp_rundir=run_iter_0/run_VASP_6t0x69jz REF_energy=-0.38217612 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.95255634 0.00000266 0.00000228 +Cu 3.02243590 0.00000000 0.00000000 -0.95255634 -0.00000266 -0.00000228 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_zi7arua9 REF_energy=-0.27841552 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 57" vasp_rundir=run_iter_0/run_VASP__3fc7rxk REF_energy=-0.27841552 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.94822040 0.00000212 0.00000975 Cu 3.13153846 0.00000000 0.00000000 -0.94822040 -0.00000212 -0.00000975 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_vk3lpxj7 REF_energy=-0.17598176 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 58" vasp_rundir=run_iter_0/run_VASP_j_s0xhb9 REF_energy=-0.17598177 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.92804861 -0.00000357 -0.00000614 Cu 3.24064103 0.00000000 0.00000000 -0.92804861 0.00000357 0.00000614 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_0vymwbux REF_energy=-0.07638832 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 59" vasp_rundir=run_iter_0/run_VASP_gwr2lm49 REF_energy=-0.07638833 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.89932279 -0.00002219 0.00001410 Cu 3.34974359 0.00000000 0.00000000 -0.89932279 0.00002219 -0.00001410 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_fbx65zuo REF_energy=0.01992503 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.86719756 0.00001115 0.00000204 -Cu 3.45884615 0.00000000 0.00000000 -0.86719756 -0.00001115 -0.00000204 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 60" vasp_rundir=run_iter_0/run_VASP_q28uiy61 REF_energy=0.01992503 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.86719757 0.00001114 0.00000203 +Cu 3.45884615 0.00000000 0.00000000 -0.86719757 -0.00001114 -0.00000203 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_8kh2ir9f REF_energy=0.11254607 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.83319955 0.00000765 -0.00000376 -Cu 3.56794872 0.00000000 0.00000000 -0.83319955 -0.00000765 0.00000376 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 61" vasp_rundir=run_iter_0/run_VASP_9_6xqeab REF_energy=0.11254607 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.83319955 0.00000764 -0.00000376 +Cu 3.56794872 0.00000000 0.00000000 -0.83319955 -0.00000764 0.00000376 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_8wchrkje REF_energy=0.20132208 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.79591994 -0.00000498 -0.00000468 -Cu 3.67705128 0.00000000 0.00000000 -0.79591994 0.00000498 0.00000468 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 62" vasp_rundir=run_iter_0/run_VASP_9zatzdh1 REF_energy=0.20132208 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.79591994 -0.00000498 -0.00000467 +Cu 3.67705128 0.00000000 0.00000000 -0.79591994 0.00000498 0.00000467 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_0834zsh7 REF_energy=0.28581399 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.75622065 -0.00000210 0.00000365 -Cu 3.78615385 0.00000000 0.00000000 -0.75622065 0.00000210 -0.00000365 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 63" vasp_rundir=run_iter_0/run_VASP_r85zkdju REF_energy=0.28581399 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.75622066 -0.00000210 0.00000366 +Cu 3.78615385 0.00000000 0.00000000 -0.75622066 0.00000210 -0.00000366 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_ey6_pb2l REF_energy=0.36590168 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.71514743 -0.00000039 0.00000224 -Cu 3.89525641 0.00000000 0.00000000 -0.71514743 0.00000039 -0.00000224 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 64" vasp_rundir=run_iter_0/run_VASP_bhhvh7ip REF_energy=0.36590168 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.71514743 -0.00000039 0.00000225 +Cu 3.89525641 0.00000000 0.00000000 -0.71514743 0.00000039 -0.00000225 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_hbmirijr REF_energy=0.44142937 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.67339374 0.00000108 0.00000254 -Cu 4.00435897 0.00000000 0.00000000 -0.67339374 -0.00000108 -0.00000254 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 65" vasp_rundir=run_iter_0/run_VASP_zwd4ajr3 REF_energy=0.44142936 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.67339375 0.00000107 0.00000254 +Cu 4.00435897 0.00000000 0.00000000 -0.67339375 -0.00000107 -0.00000254 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_4uduhd0p REF_energy=0.51232503 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.63080459 -0.00000148 0.00000373 -Cu 4.11346154 0.00000000 0.00000000 -0.63080459 0.00000148 -0.00000373 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 66" vasp_rundir=run_iter_0/run_VASP_gk4gld6j REF_energy=0.51232503 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.63080459 -0.00000149 0.00000373 +Cu 4.11346154 0.00000000 0.00000000 -0.63080459 0.00000149 -0.00000373 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_5y5ndz1r REF_energy=0.57860242 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 67" vasp_rundir=run_iter_0/run_VASP_2v69c85z REF_energy=0.57860242 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.58965060 -0.00000057 0.00000157 Cu 4.22256410 0.00000000 0.00000000 -0.58965060 0.00000057 -0.00000157 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_h2oxp128 REF_energy=0.64047454 pbc="F F F" +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 68" vasp_rundir=run_iter_0/run_VASP_yw3f5p8m REF_energy=0.64047454 pbc="F F F" Li 0.00000000 0.00000000 0.00000000 0.55057998 0.00000612 -0.00001284 Cu 4.33166667 0.00000000 0.00000000 -0.55057998 -0.00000612 0.00001284 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP__5dg34db REF_energy=0.69817864 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.51373252 -0.00000553 0.00000606 -Cu 4.44076923 0.00000000 0.00000000 -0.51373252 0.00000553 -0.00000606 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 69" vasp_rundir=run_iter_0/run_VASP_p640dia5 REF_energy=0.69817863 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.51373249 -0.00000561 0.00000610 +Cu 4.44076923 0.00000000 0.00000000 -0.51373249 0.00000561 -0.00000610 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_k8rbx5vg REF_energy=0.75187439 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.47747810 -0.00000027 0.00000845 -Cu 4.54987179 0.00000000 0.00000000 -0.47747810 0.00000027 -0.00000845 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 70" vasp_rundir=run_iter_0/run_VASP_e37jpfr7 REF_energy=0.75187439 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.47747811 -0.00000027 0.00000846 +Cu 4.54987179 0.00000000 0.00000000 -0.47747811 0.00000027 -0.00000846 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_4aibyhz5 REF_energy=0.80169544 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.44330897 -0.00003035 -0.00001931 -Cu 4.65897436 0.00000000 0.00000000 -0.44330897 0.00003035 0.00001931 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 71" vasp_rundir=run_iter_0/run_VASP_0treat97 REF_energy=0.80169544 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.44330890 -0.00003033 -0.00001931 +Cu 4.65897436 0.00000000 0.00000000 -0.44330890 0.00003033 0.00001931 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_ci38iacw REF_energy=0.84783214 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.41031231 -0.00000629 0.00000098 -Cu 4.76807692 0.00000000 0.00000000 -0.41031231 0.00000629 -0.00000098 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 72" vasp_rundir=run_iter_0/run_VASP_7ovrtiqi REF_energy=0.84783223 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.41024415 0.00001068 -0.00003247 +Cu 4.76807692 0.00000000 0.00000000 -0.41024415 -0.00001068 0.00003247 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_vfda4vy1 REF_energy=0.89044565 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.37910110 -0.00001513 -0.00000377 -Cu 4.87717949 0.00000000 0.00000000 -0.37910110 0.00001513 0.00000377 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 73" vasp_rundir=run_iter_0/run_VASP_uri6fcrw REF_energy=0.89100894 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.37933189 -0.00018278 0.00043123 +Cu 4.87717949 0.00000000 0.00000000 -0.37933189 0.00018278 -0.00043123 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_fivt7s_r REF_energy=0.92964991 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.34830100 0.00000855 -0.00000713 -Cu 4.98628205 0.00000000 0.00000000 -0.34830100 -0.00000855 0.00000713 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 74" vasp_rundir=run_iter_0/run_VASP_kxqq6zq6 REF_energy=0.92964991 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.34830226 0.00000860 -0.00000661 +Cu 4.98628205 0.00000000 0.00000000 -0.34830226 -0.00000860 0.00000661 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_hm_fp5oh REF_energy=1.00983612 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.31008223 -0.00262275 -0.00447555 -Cu 5.09538462 0.00000000 0.00000000 -0.31008223 0.00262275 0.00447555 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 75" vasp_rundir=run_iter_0/run_VASP_0tfsbml_ REF_energy=1.01025281 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.30818572 -0.00227787 -0.00257708 +Cu 5.09538462 0.00000000 0.00000000 -0.30818572 0.00227787 0.00257708 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_2qgfobkb REF_energy=0.99847655 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.29322653 -0.00000849 -0.00000925 -Cu 5.20448718 0.00000000 0.00000000 -0.29322653 0.00000849 0.00000925 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 76" vasp_rundir=run_iter_0/run_VASP_4lnxcjf2 REF_energy=0.99955809 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.29174204 0.00003891 -0.00002504 +Cu 5.20448718 0.00000000 0.00000000 -0.29174204 -0.00003891 0.00002504 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_36penz53 REF_energy=1.02851842 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.26868586 0.00002451 0.00004457 -Cu 5.31358974 0.00000000 0.00000000 -0.26868586 -0.00002451 -0.00004457 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 77" vasp_rundir=run_iter_0/run_VASP_14tdp5hh REF_energy=1.02851845 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.26863211 0.00002719 0.00004605 +Cu 5.31358974 0.00000000 0.00000000 -0.26863211 -0.00002719 -0.00004605 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP__q285lg4 REF_energy=1.05594384 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.24306894 0.00044894 0.00154437 -Cu 5.42269231 0.00000000 0.00000000 -0.24306894 -0.00044894 -0.00154437 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 78" vasp_rundir=run_iter_0/run_VASP_cf7u2jbd REF_energy=1.06149388 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.23321149 0.00044771 0.00007344 +Cu 5.42269231 0.00000000 0.00000000 -0.23321149 -0.00044771 -0.00007344 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_k31jcoof REF_energy=1.08061742 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.22231553 0.00000513 0.00001130 -Cu 5.53179487 0.00000000 0.00000000 -0.22231553 -0.00000513 -0.00001130 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 79" vasp_rundir=run_iter_0/run_VASP_ux3a0pwx REF_energy=1.08061742 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.22231558 0.00000515 0.00001141 +Cu 5.53179487 0.00000000 0.00000000 -0.22231558 -0.00000515 -0.00001141 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_jum1aliu REF_energy=0.91155813 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.23811335 -0.05737255 -0.03082226 -Cu 5.64089744 0.00000000 0.00000000 -0.23811335 0.05737255 0.03082226 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 80" vasp_rundir=run_iter_0/run_VASP_kupdn_4z REF_energy=-558.0871458 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 -32.16521562 -21.29773480 -26.87492661 +Cu 5.64089744 0.00000000 0.00000000 32.16521562 21.29773480 26.87492661 2 -Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_ds8g0qzx REF_energy=0.71252131 pbc="F F F" -Li 0.00000000 0.00000000 0.00000000 0.10267549 0.12009092 0.15949176 -Cu 5.75000000 0.00000000 0.00000000 -0.10267549 -0.12009092 -0.15949176 +Lattice="13.799999999999999 0.0 0.0 0.0 13.799999999999999 0.0 0.0 0.0 13.799999999999999" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 81" vasp_rundir=run_iter_0/run_VASP_xx176zzr REF_energy=0.09856576 pbc="F F F" +Li 0.00000000 0.00000000 0.00000000 0.14304523 0.04490370 -0.41451379 +Cu 5.75000000 0.00000000 0.00000000 -0.14304523 -0.04490370 0.41451379 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_hdqd82d2 REF_energy=9.36966561 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 -30.88097608 0.00000115 0.00000077 -Cu 1.43000000 0.00000000 0.00000000 30.88097608 -0.00000115 -0.00000077 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 82" vasp_rundir=run_iter_0/run_VASP_zidecu_f REF_energy=9.36966561 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 -30.88097608 0.00000115 0.00000076 +Cu 1.43000000 0.00000000 0.00000000 30.88097608 -0.00000115 -0.00000076 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_hahvw9j9 REF_energy=6.55990016 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 -22.89670109 -0.00000122 0.00000294 -Cu 1.53435897 0.00000000 0.00000000 22.89670109 0.00000122 -0.00000294 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 83" vasp_rundir=run_iter_0/run_VASP_pl4x3kzd REF_energy=6.55990016 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 -22.89670111 -0.00000122 0.00000293 +Cu 1.53435897 0.00000000 0.00000000 22.89670111 0.00000122 -0.00000293 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_cxcwo16e REF_energy=4.53162724 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 -16.59899452 -0.00000062 0.00000001 -Cu 1.63871795 0.00000000 0.00000000 16.59899452 0.00000062 -0.00000001 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 84" vasp_rundir=run_iter_0/run_VASP_3kxg0l8y REF_energy=4.53162723 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 -16.59899453 -0.00000061 0.00000001 +Cu 1.63871795 0.00000000 0.00000000 16.59899453 0.00000061 -0.00000001 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_zhrl1l19 REF_energy=2.98935799 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 -13.12339658 0.00000012 0.00000011 -Cu 1.74307692 0.00000000 0.00000000 13.12339658 -0.00000012 -0.00000011 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 85" vasp_rundir=run_iter_0/run_VASP_d5k932ld REF_energy=2.98935798 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 -13.12339659 0.00000013 0.00000009 +Cu 1.74307692 0.00000000 0.00000000 13.12339659 -0.00000013 -0.00000009 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_v76tcvkh REF_energy=1.81848952 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 -9.11947853 0.00000077 0.00000123 -Cu 1.84743590 0.00000000 0.00000000 9.11947853 -0.00000077 -0.00000123 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 86" vasp_rundir=run_iter_0/run_VASP_x1p6tzfo REF_energy=1.81848951 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 -9.11947853 0.00000077 0.00000122 +Cu 1.84743590 0.00000000 0.00000000 9.11947853 -0.00000077 -0.00000122 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_mk72m6m6 REF_energy=1.10162255 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 -4.73482475 0.00000086 0.00000012 -Cu 1.95179487 0.00000000 0.00000000 4.73482475 -0.00000086 -0.00000012 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 87" vasp_rundir=run_iter_0/run_VASP_ejn4yg_v REF_energy=1.10162254 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 -4.73482476 0.00000084 0.00000011 +Cu 1.95179487 0.00000000 0.00000000 4.73482476 -0.00000084 -0.00000011 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_uctll8nl REF_energy=0.77926988 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 -1.78425605 0.00000006 0.00000004 -Cu 2.05615385 0.00000000 0.00000000 1.78425605 -0.00000006 -0.00000004 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 88" vasp_rundir=run_iter_0/run_VASP_i37p5kml REF_energy=0.77926987 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 -1.78425607 0.00000007 0.00000005 +Cu 2.05615385 0.00000000 0.00000000 1.78425607 -0.00000007 -0.00000005 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_1zvbmh3h REF_energy=0.66497624 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 -0.62650816 0.00000034 -0.00000033 -Cu 2.16051282 0.00000000 0.00000000 0.62650816 -0.00000034 0.00000033 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 89" vasp_rundir=run_iter_0/run_VASP_3idsdh6m REF_energy=0.66497624 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 -0.62650816 0.00000033 -0.00000032 +Cu 2.16051282 0.00000000 0.00000000 0.62650816 -0.00000033 0.00000032 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_7c2c_595 REF_energy=0.63153103 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.00051386 0.00000220 0.00000571 -Cu 2.26487179 0.00000000 0.00000000 -0.00051386 -0.00000220 -0.00000571 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 90" vasp_rundir=run_iter_0/run_VASP_5djnp4ad REF_energy=0.63153103 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.00051388 0.00000218 0.00000572 +Cu 2.26487179 0.00000000 0.00000000 -0.00051388 -0.00000218 -0.00000572 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_ko6m6rhg REF_energy=0.67281229 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.79729355 0.00000040 0.00000017 -Cu 2.36923077 0.00000000 0.00000000 -0.79729355 -0.00000040 -0.00000017 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 91" vasp_rundir=run_iter_0/run_VASP_oqdqw5lk REF_energy=0.67281228 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.79729355 0.00000039 0.00000017 +Cu 2.36923077 0.00000000 0.00000000 -0.79729355 -0.00000039 -0.00000017 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_0pifnsmu REF_energy=0.78899755 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.33748090 -0.00000275 0.00000127 -Cu 2.47358974 0.00000000 0.00000000 -1.33748090 0.00000275 -0.00000127 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 92" vasp_rundir=run_iter_0/run_VASP_xd7b3sam REF_energy=0.78899754 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.33748090 -0.00000275 0.00000126 +Cu 2.47358974 0.00000000 0.00000000 -1.33748090 0.00000275 -0.00000126 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP__omn9enk REF_energy=0.93188149 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.32384105 0.00000076 -0.00000029 -Cu 2.57794872 0.00000000 0.00000000 -1.32384105 -0.00000076 0.00000029 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 93" vasp_rundir=run_iter_0/run_VASP_2pmd9z8i REF_energy=0.93188148 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.32384106 0.00000077 -0.00000029 +Cu 2.57794872 0.00000000 0.00000000 -1.32384106 -0.00000077 0.00000029 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_395v4el4 REF_energy=1.061433 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.18672238 0.00000435 -0.00000590 -Cu 2.68230769 0.00000000 0.00000000 -1.18672238 -0.00000435 0.00000590 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 94" vasp_rundir=run_iter_0/run_VASP_31unbz4q REF_energy=1.061433 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.18672241 0.00000433 -0.00000590 +Cu 2.68230769 0.00000000 0.00000000 -1.18672241 -0.00000433 0.00000590 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_koe48hdy REF_energy=1.18901481 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.29357351 -0.00000344 -0.00000493 -Cu 2.78666667 0.00000000 0.00000000 -1.29357351 0.00000344 0.00000493 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 95" vasp_rundir=run_iter_0/run_VASP_suctisis REF_energy=1.18901481 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.29357353 -0.00000344 -0.00000493 +Cu 2.78666667 0.00000000 0.00000000 -1.29357353 0.00000344 0.00000493 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_4fd5o4b8 REF_energy=1.33325782 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.44812302 0.00000464 -0.00000069 -Cu 2.89102564 0.00000000 0.00000000 -1.44812302 -0.00000464 0.00000069 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 96" vasp_rundir=run_iter_0/run_VASP_djtcbnga REF_energy=1.33325782 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.44812302 0.00000465 -0.00000071 +Cu 2.89102564 0.00000000 0.00000000 -1.44812302 -0.00000465 0.00000071 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_tra4m8mm REF_energy=1.48293333 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.38051104 -0.00000245 0.00000094 -Cu 2.99538462 0.00000000 0.00000000 -1.38051104 0.00000245 -0.00000094 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 97" vasp_rundir=run_iter_0/run_VASP_4k66e4ek REF_energy=1.48293332 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.38051103 -0.00000246 0.00000093 +Cu 2.99538462 0.00000000 0.00000000 -1.38051103 0.00000246 -0.00000093 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_zbjv3uwg REF_energy=1.6178297 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.21407697 0.00000286 -0.00000161 -Cu 3.09974359 0.00000000 0.00000000 -1.21407697 -0.00000286 0.00000161 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 98" vasp_rundir=run_iter_0/run_VASP_438xp4mc REF_energy=1.61782969 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.21407697 0.00000288 -0.00000161 +Cu 3.09974359 0.00000000 0.00000000 -1.21407697 -0.00000288 0.00000161 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_es74a_gu REF_energy=1.74076533 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.16748734 -0.00000145 0.00000114 -Cu 3.20410256 0.00000000 0.00000000 -1.16748734 0.00000145 -0.00000114 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 99" vasp_rundir=run_iter_0/run_VASP_i_svfs1r REF_energy=1.74076533 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.16748734 -0.00000145 0.00000113 +Cu 3.20410256 0.00000000 0.00000000 -1.16748734 0.00000145 -0.00000113 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_3y7dzqlc REF_energy=1.86413005 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.19553095 -0.00000316 -0.00000199 -Cu 3.30846154 0.00000000 0.00000000 -1.19553095 0.00000316 0.00000199 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 100" vasp_rundir=run_iter_0/run_VASP_dfyerz_q REF_energy=1.86413005 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.19553095 -0.00000316 -0.00000198 +Cu 3.30846154 0.00000000 0.00000000 -1.19553095 0.00000316 0.00000198 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_n88jytws REF_energy=1.98631628 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 1.12532510 -0.00000516 -0.00000149 -Cu 3.41282051 0.00000000 0.00000000 -1.12532510 0.00000516 0.00000149 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 101" vasp_rundir=run_iter_0/run_VASP_yzev3ibv REF_energy=1.98631628 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 1.12532509 -0.00000516 -0.00000150 +Cu 3.41282051 0.00000000 0.00000000 -1.12532509 0.00000516 0.00000150 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP__l00p_t9 REF_energy=2.09593132 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.97772694 0.00000002 -0.00000195 -Cu 3.51717949 0.00000000 0.00000000 -0.97772694 -0.00000002 0.00000195 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 102" vasp_rundir=run_iter_0/run_VASP_lbfag6in REF_energy=2.09593131 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.97772693 0.00000003 -0.00000195 +Cu 3.51717949 0.00000000 0.00000000 -0.97772693 -0.00000003 0.00000195 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_h9z9fkiq REF_energy=2.1922111 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.88518426 0.00000614 -0.00000282 -Cu 3.62153846 0.00000000 0.00000000 -0.88518426 -0.00000614 0.00000282 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 103" vasp_rundir=run_iter_0/run_VASP_11i9_90o REF_energy=2.1922111 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.88518427 0.00000614 -0.00000284 +Cu 3.62153846 0.00000000 0.00000000 -0.88518427 -0.00000614 0.00000284 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_cp1e0kww REF_energy=2.28314679 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.86497731 -0.00000033 -0.00000153 -Cu 3.72589744 0.00000000 0.00000000 -0.86497731 0.00000033 0.00000153 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 104" vasp_rundir=run_iter_0/run_VASP_63bba3bw REF_energy=2.28314678 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.86497733 -0.00000034 -0.00000153 +Cu 3.72589744 0.00000000 0.00000000 -0.86497733 0.00000034 0.00000153 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_uvdvdt9s REF_energy=2.37115888 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.81421390 0.00000063 -0.00000380 -Cu 3.83025641 0.00000000 0.00000000 -0.81421390 -0.00000063 0.00000380 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 105" vasp_rundir=run_iter_0/run_VASP_n6xb7cup REF_energy=2.37115887 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.81421391 0.00000064 -0.00000380 +Cu 3.83025641 0.00000000 0.00000000 -0.81421391 -0.00000064 0.00000380 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_i_o7m9oj REF_energy=2.45096588 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.71632718 0.00000044 -0.00000082 -Cu 3.93461538 0.00000000 0.00000000 -0.71632718 -0.00000044 0.00000082 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 106" vasp_rundir=run_iter_0/run_VASP_il4bsb4c REF_energy=2.45096587 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.71632717 0.00000044 -0.00000084 +Cu 3.93461538 0.00000000 0.00000000 -0.71632717 -0.00000044 0.00000084 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_37jigbax REF_energy=2.52094627 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.63933316 -0.00000148 -0.00000045 -Cu 4.03897436 0.00000000 0.00000000 -0.63933316 0.00000148 0.00000045 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 107" vasp_rundir=run_iter_0/run_VASP_95rcixa8 REF_energy=2.52094627 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.63933315 -0.00000150 -0.00000044 +Cu 4.03897436 0.00000000 0.00000000 -0.63933315 0.00000150 0.00000044 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_p813e2m3 REF_energy=2.5858065 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.61183283 -0.00000243 -0.00000043 -Cu 4.14333333 0.00000000 0.00000000 -0.61183283 0.00000243 0.00000043 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 108" vasp_rundir=run_iter_0/run_VASP_zsxqpvky REF_energy=2.5858065 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.61183284 -0.00000242 -0.00000043 +Cu 4.14333333 0.00000000 0.00000000 -0.61183284 0.00000242 0.00000043 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_pt3h3i2n REF_energy=2.6477027 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.57477115 -0.00000040 0.00000137 -Cu 4.24769231 0.00000000 0.00000000 -0.57477115 0.00000040 -0.00000137 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 109" vasp_rundir=run_iter_0/run_VASP_toc2fr27 REF_energy=2.6477027 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.57477114 -0.00000039 0.00000138 +Cu 4.24769231 0.00000000 0.00000000 -0.57477114 0.00000039 -0.00000138 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_tshmrbk2 REF_energy=2.70396781 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.50337632 -0.00000079 0.00000014 -Cu 4.35205128 0.00000000 0.00000000 -0.50337632 0.00000079 -0.00000014 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 110" vasp_rundir=run_iter_0/run_VASP_csbfiowy REF_energy=2.7039678 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.50337633 -0.00000080 0.00000015 +Cu 4.35205128 0.00000000 0.00000000 -0.50337633 0.00000080 -0.00000015 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_m5iutt8r REF_energy=2.75242276 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.43879451 0.00000153 -0.00000249 -Cu 4.45641026 0.00000000 0.00000000 -0.43879451 -0.00000153 0.00000249 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 111" vasp_rundir=run_iter_0/run_VASP_s2kbrjr2 REF_energy=2.75242275 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.43879453 0.00000153 -0.00000249 +Cu 4.45641026 0.00000000 0.00000000 -0.43879453 -0.00000153 0.00000249 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_l3evrvqi REF_energy=2.79636757 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.41144989 -0.00000764 -0.00000642 -Cu 4.56076923 0.00000000 0.00000000 -0.41144989 0.00000764 0.00000642 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 112" vasp_rundir=run_iter_0/run_VASP_ov0wyqbd REF_energy=2.79636756 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.41144989 -0.00000765 -0.00000643 +Cu 4.56076923 0.00000000 0.00000000 -0.41144989 0.00000765 0.00000643 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_x88dw6ua REF_energy=2.83796067 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.39038942 -0.00000510 -0.00000548 -Cu 4.66512821 0.00000000 0.00000000 -0.39038942 0.00000510 0.00000548 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 113" vasp_rundir=run_iter_0/run_VASP_dqcgsxwc REF_energy=2.83796066 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.39038943 -0.00000511 -0.00000548 +Cu 4.66512821 0.00000000 0.00000000 -0.39038943 0.00000511 0.00000548 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_wakohebj REF_energy=2.87625219 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.34247729 -0.00000067 -0.00000559 -Cu 4.76948718 0.00000000 0.00000000 -0.34247729 0.00000067 0.00000559 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 114" vasp_rundir=run_iter_0/run_VASP_owvzqzmq REF_energy=2.87625218 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.34247729 -0.00000068 -0.00000559 +Cu 4.76948718 0.00000000 0.00000000 -0.34247729 0.00000068 0.00000559 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_yftj2ygu REF_energy=2.90877843 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.29039701 -0.00000039 -0.00000566 -Cu 4.87384615 0.00000000 0.00000000 -0.29039701 0.00000039 0.00000566 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 115" vasp_rundir=run_iter_0/run_VASP_ncpiyk3j REF_energy=2.90877842 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.29039701 -0.00000039 -0.00000567 +Cu 4.87384615 0.00000000 0.00000000 -0.29039701 0.00000039 0.00000567 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_8boamsnf REF_energy=2.93726879 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.26302262 -0.00000090 -0.00000283 -Cu 4.97820513 0.00000000 0.00000000 -0.26302262 0.00000090 0.00000283 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 116" vasp_rundir=run_iter_0/run_VASP_46rurnfs REF_energy=2.93726879 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.26302262 -0.00000088 -0.00000283 +Cu 4.97820513 0.00000000 0.00000000 -0.26302262 0.00000088 0.00000283 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_qkgnn2z3 REF_energy=2.96383687 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.25169643 0.00000092 0.00000042 -Cu 5.08256410 0.00000000 0.00000000 -0.25169643 -0.00000092 -0.00000042 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 117" vasp_rundir=run_iter_0/run_VASP_r86bjjm1 REF_energy=2.96383687 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.25169644 0.00000093 0.00000042 +Cu 5.08256410 0.00000000 0.00000000 -0.25169644 -0.00000093 -0.00000042 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_udjwxmn_ REF_energy=2.98878983 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.22547465 -0.00000058 0.00000068 -Cu 5.18692308 0.00000000 0.00000000 -0.22547465 0.00000058 -0.00000068 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 118" vasp_rundir=run_iter_0/run_VASP_a8zhq5t6 REF_energy=2.98878983 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.22547464 -0.00000056 0.00000070 +Cu 5.18692308 0.00000000 0.00000000 -0.22547464 0.00000056 -0.00000070 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_n5ti6xf7 REF_energy=3.01025204 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.19204519 0.00000008 -0.00000009 -Cu 5.29128205 0.00000000 0.00000000 -0.19204519 -0.00000008 0.00000009 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 119" vasp_rundir=run_iter_0/run_VASP_4hqx0nu2 REF_energy=3.01025203 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.19204519 0.00000009 -0.00000010 +Cu 5.29128205 0.00000000 0.00000000 -0.19204519 -0.00000009 0.00000010 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_xrc562tt REF_energy=3.02889869 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.16987942 -0.00000058 -0.00000007 -Cu 5.39564103 0.00000000 0.00000000 -0.16987942 0.00000058 0.00000007 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 120" vasp_rundir=run_iter_0/run_VASP_w5bxloak REF_energy=3.02889869 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.16987943 -0.00000059 -0.00000007 +Cu 5.39564103 0.00000000 0.00000000 -0.16987943 0.00000059 0.00000007 2 -Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer vasp_rundir=run_iter_0/run_VASP_9vj3jfey REF_energy=3.04589223 pbc="F F F" -Cu 0.00000000 0.00000000 0.00000000 0.16303900 -0.00000034 -0.00000109 -Cu 5.50000000 0.00000000 0.00000000 -0.16303900 0.00000034 0.00000109 +Lattice="13.200000000000001 0.0 0.0 0.0 13.200000000000001 0.0 0.0 0.0 13.200000000000001" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=dimer _ConfigSet_loc=" / 1 / 121" vasp_rundir=run_iter_0/run_VASP_qpk61wxt REF_energy=3.04589223 pbc="F F F" +Cu 0.00000000 0.00000000 0.00000000 0.16303901 -0.00000034 -0.00000108 +Cu 5.50000000 0.00000000 0.00000000 -0.16303901 0.00000034 0.00000108 diff --git a/tests/assets/cli_rss/run_iter_0/DFT_evaluated_testing.ALL.xyz b/tests/assets/cli_rss/run_iter_0/DFT_evaluated_testing.ALL.xyz index f7e50e83..ac710569 100644 --- a/tests/assets/cli_rss/run_iter_0/DFT_evaluated_testing.ALL.xyz +++ b/tests/assets/cli_rss/run_iter_0/DFT_evaluated_testing.ALL.xyz @@ -1,213 +1,167 @@ -22 -Lattice="4.45365 0.0 0.0 -1.4560352275279147 9.097407949097246 0.0 -1.4560352275279147 -2.671264871392829 8.696388640071257" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=4 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_2a9gqajm REF_energy=-36.5039496 REF_stress="0.65994341612103 0.6812710841423857 0.6736009843915457 7.33908349887713e-05 0.014066784365350788 0.006572479652550427" pbc="T T T" -Li -1.32559983 4.86429932 4.85819044 0.00794228 0.19763612 0.02703754 -Li 3.06915377 3.25296340 2.60239128 -0.27216568 -0.03559107 -0.41972879 -Li 0.42605049 2.88195268 0.62687919 -0.28721480 -0.22185161 0.58460395 -Li 1.32770634 6.55936878 5.77040660 -0.08061668 -0.04890125 0.14817571 -Li 0.34921448 7.93708963 2.12792390 -0.15111241 0.51400531 0.08319650 -Li 1.16033254 6.51258901 0.28223206 0.26184855 0.02412063 -0.19410733 -Li 0.38701344 1.02694686 7.64693919 0.66815882 -0.11575672 -0.32495897 -Li 1.04118607 -0.39384635 5.23490144 -0.14015832 -0.27054782 0.15615381 -Li -0.39705681 1.74473934 4.37717934 -0.01092629 -0.08055050 0.13703925 -Li 1.92176789 2.58087236 5.69092808 -0.08257687 0.09295824 0.10515773 -Li 0.71061911 5.52750765 2.77347918 0.21273903 -0.72961395 0.31924391 -Cu -0.95412259 6.35036465 7.27551429 0.47817922 0.48249143 -1.86907116 -Cu 2.41081740 0.99916843 0.39961083 -2.55933621 1.74089011 2.17701283 -Cu -1.56117868 6.82751216 3.17047518 0.10395599 -0.81352191 -0.63244548 -Cu 3.11087952 5.36476903 1.16666434 -0.47071169 0.89103421 1.38905765 -Cu 3.21859781 -0.66259663 4.36748270 -0.15307563 0.92199938 -0.22423835 -Cu -1.71464086 1.99489800 8.06677228 0.05659679 0.54050106 -1.53008355 -Cu 3.97134854 -0.02780036 1.82771027 -0.47432440 -0.91870172 1.37123387 -Cu -2.36517727 4.84231214 8.05562495 -0.34894402 -1.76253828 0.86564130 -Cu 0.30107037 4.44505594 6.65668390 -0.52291402 -0.91442670 -0.58621547 -Cu 1.16167051 1.43304971 2.44235401 1.08405865 0.44356631 0.72119546 -Cu -1.57565589 -2.01396047 8.40634268 2.68059769 0.06279873 -2.30390043 -20 -Lattice="7.53387 0.0 0.0 3.5904404840661153 6.623287273497888 0.0 3.5904404840661153 2.137707213263121 6.268823029695598" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=7 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_exbzrxcw REF_energy=-33.29855663 REF_stress="0.7130128400260827 0.6949955088996391 0.6976173314911475 0.006258009404102772 0.010095480972580673 0.01085011497753594" pbc="T T T" -Li 5.45201750 4.59380224 3.69521980 0.00079251 0.18812027 0.19526468 -Li 6.77764301 4.23690547 1.22169492 -0.07310264 0.36862466 -0.07799944 -Li 7.06077700 2.47982216 3.14234010 0.35781195 -0.16926634 0.15752709 -Li 6.81103075 1.02106306 0.80083461 -0.03129970 0.29333047 0.27719077 -Li 4.18268667 2.36375250 4.69474341 -0.17100970 0.47541974 -0.20455809 -Li 4.17185652 5.29240926 0.76819825 0.30551524 -0.30363949 0.06092742 -Li 8.90280049 2.33715018 5.04257396 0.07866053 0.10667601 -0.79112900 -Li 6.44236301 6.81142186 4.64283500 -0.08402189 -0.38145002 0.32569865 -Li 9.00880047 5.32803147 0.65042612 -0.12392625 -0.25048417 0.27490354 -Li 4.56499261 2.63551191 1.89961708 -0.06144905 0.03646773 0.03525502 -Cu 3.77584611 0.90622737 0.55614549 -0.26639608 -2.95413684 1.49792345 -Cu 2.35622746 1.58746708 2.56465420 0.11104744 -1.64799416 -0.27150013 -Cu 2.51749363 2.81403860 0.36965953 -2.38655177 1.30106919 1.25791086 -Cu 11.23744916 5.11934381 5.68246277 0.16183741 0.32237814 -0.60409888 -Cu 9.77019244 7.73893430 5.08190276 0.77333617 -0.45719407 0.08195470 -Cu 11.41977638 6.48433159 3.05266587 -0.19558067 0.18988813 0.75150625 -Cu 7.58635243 4.34862767 5.13955207 0.90389762 0.76733598 -2.32343532 -Cu 7.53859295 6.21296561 2.65565419 -0.42845172 0.45211012 -1.04850592 -Cu 9.23568809 3.73266534 2.55048280 -0.26087155 1.02145820 -0.17218076 -Cu 9.24498555 5.55589519 4.04930458 1.38976216 0.64128646 0.57734510 -20 -Lattice="4.53514 0.0 0.0 0.0 8.39465 0.0 -0.1746990203585745 0.0 9.703267474303992" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=12 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_kj3y2kcy REF_energy=-30.94946787 REF_stress="0.5950593967061837 0.561527110650746 0.6009935061399194 0.003901302184074412 -0.002379597174558896 0.001239413067336153" pbc="T T T" -Li 3.35239949 2.83354567 2.32657042 -0.41215654 0.46658272 -0.04791028 -Li 3.45503106 5.52386256 2.23838787 -0.38099725 -0.51188277 -0.33134473 -Li 1.12189257 5.62406167 5.09949970 -0.65743953 -0.41783832 0.20519696 -Li 1.01822729 2.80099004 5.09987417 -0.52803389 0.20745439 -0.34071122 -Li 3.31234613 6.85337075 4.33590245 -0.04874057 0.63350528 0.29883228 -Li 3.23192115 1.24866811 4.53981897 -0.06667953 -0.47144601 0.41002310 -Li 2.71383052 5.40605509 8.95282058 0.19706774 0.14333145 0.03196989 -Li 2.78205530 2.85411736 8.66378089 0.14353195 -0.10312040 0.22386849 -Li 0.86729044 1.36108210 2.78500643 0.12789563 -0.46014056 -0.39386153 -Li 0.95929851 6.98459629 2.87093642 0.03437465 0.30070848 -0.42473856 -Cu 3.09207364 5.53252837 6.33734178 0.27821047 -0.45832978 0.69187975 -Cu 3.04647321 3.12960394 6.21660713 0.53343907 0.54924946 0.12739046 -Cu 5.43252325 5.15145022 0.80138676 0.51394785 2.28265855 0.14998528 -Cu 5.43132301 3.12107942 0.95134219 0.01642663 -2.89506494 -0.18867857 -Cu 0.60326563 3.01721054 7.46599419 -0.23767677 -0.82290964 0.28359151 -Cu 0.54284604 5.30126521 7.71955862 0.04126859 0.76206897 0.01160178 -Cu 0.17339669 7.06835365 -0.16012384 -1.18360801 0.77101930 -0.94506999 -Cu 0.10052664 1.08230014 -0.13136460 -0.26180380 0.33819174 0.10955719 -Cu 2.32816526 1.24308677 0.69223970 0.66894165 -0.24812313 -0.08893469 -Cu 2.19414407 7.27781758 0.87371597 1.22203168 -0.06591477 0.21735288 -22 -Lattice="6.88665 0.0 0.0 0.0 6.88665 0.0 0.0 0.0 9.02825" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=27 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_n47jfy4o REF_energy=-37.2167356 REF_stress="-0.013959870116462008 -0.010677088866431173 -0.021533697441405084 -0.00127535302504896 -0.00042672119985037797 3.973186175205485e-05" pbc="T T T" -Li 1.04312371 0.94207502 5.50251543 0.25015032 0.31600580 0.40232777 -Li 6.04550070 5.90733321 5.41433288 -0.44696791 -0.08049682 0.17239857 -Li 6.08866983 1.07019576 3.54355599 -0.22273688 0.11645451 -0.51051831 -Li 1.01015746 5.84685594 3.54393045 0.23367596 -0.26795675 -0.29524773 -Li 5.91739394 0.76457343 9.77937979 -0.52783328 0.47201243 0.95921388 -Li 0.93722354 5.82946543 9.98329631 0.42454033 -0.22993665 0.35429975 -Li 0.86509905 0.85222192 -0.77705670 0.63771019 0.34655251 -0.80129394 -Li 5.90817092 5.89995053 -1.06609639 -0.12015156 -0.50451863 -0.43752786 -Li 1.11270291 4.29858213 7.73054288 0.34443434 0.01217348 0.41300945 -Li 5.75707862 2.53909626 7.81647287 -0.50505939 -0.01107220 0.00899707 -Li 2.53898947 1.35236900 1.18125804 0.01359751 0.09099134 -0.15790951 -Li 4.18171878 5.80176331 1.06052339 0.00162155 -0.68270122 0.35773146 -Li 5.74039518 4.09152286 3.19869864 -0.35873006 0.31549815 0.39271775 -Li 1.18682730 2.67300679 3.34865407 0.33559881 -0.04778849 0.32764694 -Li 4.27592504 1.13703081 5.54888056 0.08791424 0.27674646 0.24365664 -Li 2.52717571 5.67344494 5.80244498 0.00585002 -0.11844994 -0.36042027 -Li 3.47768683 -0.17630402 7.98557258 -0.29372220 0.32210760 -0.38229805 -Li 6.84814177 3.37563280 1.13625344 0.08594502 -0.10202866 -0.30886997 -Li 3.54642495 0.09312801 3.35511743 -0.15595610 -0.12306945 -0.12840718 -Li -0.03092124 3.47645134 5.68676533 -0.00828756 -0.20320938 -0.29169284 -Li 3.39540758 3.42475910 6.66055400 0.12085846 -0.13747868 0.02986667 -Li 3.32370434 3.52457758 2.39268650 0.09754819 0.24016458 0.01231972 -24 -Lattice="4.47602 0.0 0.0 -1.4645185965122087 6.859400941807521 0.0 -0.7851472770287873 -1.3976341043991336 10.703195808729033" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=44 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_511882yi REF_energy=-35.2795594 REF_stress="1.156009911082832 1.1445314369737682 1.1499932726268378 -0.007217669868522901 -0.0046785196043225155 0.006945230566679857" pbc="T T T" -Li -0.86558018 5.00500812 9.76350078 -0.08581890 -0.62593277 -0.40235986 -Li 3.60350702 -0.41475916 6.06913434 -0.83300698 0.50771643 -0.28967171 -Li 1.31565681 3.70286768 0.34942187 -0.36069685 0.04282726 0.05304368 -Li 3.42790377 0.68946774 2.71387969 -0.77054909 -0.05603432 0.17424831 -Li 1.08764287 4.84046497 2.52714961 0.09465623 0.03859928 0.41009315 -Li -0.55312763 2.96893661 4.01736977 -0.17440286 0.21867608 0.31324604 -Cu 0.99669461 1.88296767 2.50602874 0.33671579 3.04655203 -2.59202614 -Cu 1.59642790 1.99939711 4.63302464 0.28635844 -1.02100002 2.02683381 -Cu 0.68949867 0.84020052 8.94641459 0.82738475 -0.50769906 2.91922162 -Cu -0.40795091 2.70746111 8.68936601 -0.95758508 2.14476827 1.74736414 -Cu 3.55715292 2.25316438 6.50867968 0.75014565 -1.52726124 -3.01064870 -Cu 1.66038810 3.30324013 9.14353311 2.82506003 -3.48959246 1.54873328 -Cu 2.24917043 1.16732935 0.34204580 2.31727006 1.22931176 -0.42433661 -Cu 0.80948527 -0.12988918 1.44083740 -1.35908969 -2.35227467 -1.84747974 -Cu 1.15050195 -0.00868209 3.53429975 0.21934367 -2.11336936 2.82394806 -Cu -1.37177648 4.18370710 7.26527149 -0.84242237 3.32027920 -0.19998691 -Cu 2.82164225 -1.64351581 8.68149824 -0.71679541 4.67784023 -1.35104900 -Cu 1.90582866 4.19779263 4.97185273 -0.60475078 0.71045982 0.20851226 -Cu -0.71349639 0.16697012 10.48894017 -2.27497580 -0.31241132 1.76544583 -Cu 1.34242903 2.04129102 7.15983885 -1.02499613 0.96918617 -2.64336050 -Cu -0.47949352 5.19862798 5.15441730 1.08258147 -0.20128452 0.80420498 -Cu 1.11873910 -0.41875791 7.38638199 0.85512303 -2.28014340 -2.47456563 -Cu 2.90564308 0.90249242 8.33278008 0.22175591 -2.53342156 0.73025695 -Cu 3.34461162 3.19065376 1.70693905 0.18869491 0.11420817 -0.28966729 -16 -Lattice="6.6797 0.0 0.0 0.0 7.16243 0.0 -3.339850444981753 0.0 6.662296796905342" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=72 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_my69vka5 REF_energy=-27.03112003 REF_stress="0.25178930413962014 0.2853634959432308 0.264352014691438 0.0029849742705720054 -0.0027608614072718845 0.0009198815354477554" pbc="T T T" -Li -1.93950619 3.83328161 5.40352977 0.02594119 -0.04625170 -0.23479689 -Li 5.48133015 0.24247770 1.30012218 -0.60937368 -0.14040802 0.04548543 -Li 2.14709885 6.97328044 5.29181348 -0.46859068 0.07120505 -0.14389047 -Li 1.40492799 3.26898019 1.27696290 -0.00742479 0.00274732 0.01233051 -Li 5.35322339 3.12399394 1.15104410 -0.27816543 0.07302515 0.21230724 -Li -2.04540636 6.79525385 5.37018565 0.50232377 0.07624860 -0.04375339 -Li 1.25986958 0.12466267 1.47010076 0.40625001 -0.12223127 -0.36846781 -Li 1.96659994 3.85386086 5.19628610 0.05866398 -0.16870473 0.32840057 -Li 3.28541186 6.73395032 2.89228074 0.24401905 -0.20825156 -0.07062062 -Li 0.03756922 0.37950807 3.62574733 -0.10563539 0.33097624 0.48518480 -Li -0.06017124 3.32687088 3.65356698 -0.19347317 -1.26405004 -0.05168591 -Li 3.23407904 4.10304143 2.88529573 0.72295355 -0.04907700 -0.11390892 -Cu 1.17282443 5.17585549 3.41016818 0.35185454 0.91425585 -0.43281859 -Cu 2.20759760 1.86445416 3.13644684 -1.46991032 0.03431459 0.37736499 -Cu -1.16350271 5.34171213 3.39513459 -0.72715059 0.39791629 -0.30152318 -Cu 4.41980301 1.74454362 3.22502223 1.54771795 0.09828522 0.30039225 +6 +Lattice="4.30957 0.0 0.0 -2.154784999999999 3.7321970993873035 0.0 0.0 0.0 5.85347" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=0 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 0" vasp_rundir=run_iter_0/run_VASP_iyjjfzog REF_energy=-10.21358099 REF_stress="0.6962539725944802 0.6899906527458923 0.7078067546658836 0.0038830973996446926 0.010167641113041513 0.0049857374313772036" pbc="T T T" +Li 1.12344366 2.59436166 3.78896656 0.48056986 -0.40595325 -0.27907291 +Li -0.48855528 3.33460176 5.65194048 -0.56949801 0.01466708 0.07593586 +Li -0.27499269 1.57493248 1.72609321 -0.75045586 -0.66757304 0.14133944 +Cu 1.77604472 1.94463684 0.55838842 -0.17054079 0.56787162 0.45293399 +Cu 1.74863382 0.30429543 2.38362608 -0.03200541 0.10030548 0.27150248 +Cu 2.96189995 1.14431192 4.53869907 1.04193022 0.39068211 -0.66263887 24 -Lattice="4.44808 0.0 0.0 0.0 10.97895 0.0 0.0 -5.489474999999997 9.508049606879164" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=74 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP__tsikvnq REF_energy=-39.33558117 REF_stress="0.25406082902192856 0.2908500223572854 0.29403720385382376 0.003319758658907526 0.0005926721421798443 -0.0009759420963334532" pbc="T T T" -Li 1.17036828 -0.48006566 3.46350771 -0.38858021 -0.05438649 0.13607680 -Li 4.23838623 -2.33637763 8.18904150 -0.48839342 0.05728254 -0.22083716 -Li 2.76131134 2.85594335 7.35795868 -0.46236151 -0.26277114 0.12074405 -Li 3.38163913 3.13017203 1.24902144 -0.15650045 0.29633668 0.16392533 -Li 0.38619299 8.07734795 1.93065171 -0.35893677 -0.28729455 0.19187218 -Li 1.78846119 4.92195376 6.14073548 -0.00242647 0.02888150 -0.44556767 -Li 2.50393836 5.92039559 0.91191058 0.78999727 0.57563018 -0.59483722 -Li 1.08946950 3.12822366 3.73337987 0.07197160 0.15995971 0.06662433 -Li 4.02299568 7.29642046 4.75174986 0.32669009 -0.02783048 0.06794259 -Li 1.89090904 -2.42806803 5.60302555 -0.33096298 -0.00024344 0.26277696 -Li 3.27586221 1.98108102 4.63985066 -0.08164269 -0.17375632 -0.05079252 -Li 0.26487496 0.65440545 8.62061954 -0.24892806 -0.06723667 0.29340379 -Li 1.87544793 -4.05044690 8.07747921 0.26144332 0.22760695 0.33156181 -Li 4.83963451 3.62193808 8.75811502 0.28807524 -0.00739845 0.14409031 -Li 3.32569037 0.27627809 1.91697100 0.21296150 -0.17607947 0.18001269 -Li 2.52153401 8.99150255 0.87278363 0.07402124 0.13788187 -0.27038771 -Li -0.33750656 5.61955944 7.47563480 -0.33745216 0.22341403 0.04070420 -Li 1.07231657 1.56730292 1.35891942 0.08357715 0.11554935 -0.30452268 -Cu 1.20640083 4.35456134 1.56707690 -0.97437046 -0.61058007 -0.14016898 -Cu -0.41031355 4.82169035 5.08959527 -0.26089460 -0.57504529 -0.16822673 -Cu 2.53807708 7.39986011 2.75437765 -0.17453722 0.12341183 0.67785725 -Cu 3.22515846 -0.61965731 4.65163285 0.71948398 -0.01950968 0.08906862 -Cu 4.82027130 2.02930540 6.67920206 0.63765302 0.27121261 -0.68246357 -Cu 1.79757352 -1.19190101 8.01085461 0.80011258 0.04496478 0.11114334 +Lattice="5.17301 0.0 0.0 0.0 8.03018 0.0 0.0 0.0 9.80653" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 1" vasp_rundir=run_iter_0/run_VASP_53dcd0oy REF_energy=-36.13931667 REF_stress="0.642670017719934 0.5916004633913081 0.668338680266929 0.005420289447029734 0.0016403305078111399 0.0005409921220590563" pbc="T T T" +Li -0.47656855 5.33720848 0.24566011 0.24909749 -0.13633940 -0.70769843 +Li 2.21256802 2.65572975 9.60222505 -0.27763598 0.28962379 0.43801058 +Li 2.21818632 5.42777838 9.57869131 -0.29211710 -0.31692042 0.39306488 +Li -0.47198396 2.63280332 0.13431828 0.24292082 0.19650704 -0.23074341 +Li 0.80038465 1.13667745 1.91412206 -0.05093228 0.16058600 0.28162779 +Li 3.30646467 6.60089142 7.75134089 0.01855621 0.65610475 -0.09359113 +Li 3.27189102 1.18677510 7.86648104 0.05509872 -0.24151520 -0.31456028 +Li 0.75361079 6.70892735 1.94413902 0.03501371 0.24653256 0.16898974 +Li 3.65443919 6.70796928 4.40281707 0.17322162 0.16389301 0.05915573 +Li 1.15994226 1.27323911 5.25944420 -0.16270704 0.40819878 0.28833851 +Li 1.06220180 6.88210484 5.28726385 -0.12033461 -0.39577303 0.53918492 +Li 3.60310637 1.41555747 4.39583206 0.21797908 -0.68854781 0.12033464 +Cu 3.18809587 0.94320797 1.31048491 0.55971679 1.71912528 -0.02515849 +Cu 0.60039064 6.96485167 8.38036332 0.17022039 -1.60522544 -0.23240522 +Cu 0.56913969 1.10906462 8.21537429 -0.47439656 0.27368756 0.31194581 +Cu 3.09522509 6.84494114 1.54901573 -0.57207384 -0.31790300 -0.23333213 +Cu 1.53775182 4.97491994 7.23171647 0.47134547 2.62341689 -0.06048770 +Cu 4.05138677 2.81126384 2.66838955 1.18338010 0.32189584 -1.07348619 +Cu 4.19299495 5.24435197 2.52330017 0.43744761 -2.09514231 1.21098658 +Cu 1.47246876 2.91208239 7.29686259 0.67850652 -1.28050916 -0.72103762 +Cu 4.54964074 2.86172476 6.12855253 -0.40430901 -0.37465061 0.26581647 +Cu 1.89143250 5.23114192 3.70296798 -0.20259571 0.80577141 -0.31215733 +Cu 2.00385215 2.98064395 3.60350758 -1.51675564 -0.71255830 0.10311547 +Cu 4.53304618 5.18602890 6.39298968 -0.41864678 0.29974178 -0.17591320 20 -Lattice="3.92417 0.0 0.0 0.9505400811256997 5.240257593580067 0.0 1.9435075364764929 -0.28575871729199476 10.796871314670314" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_9elzpa09 REF_energy=-25.41099685 REF_stress="1.746994050039505 1.8022103216799106 1.8484963640283325 0.023715407313225977 -0.0027434277238456133 -0.02576928387544725" pbc="T T T" -Cu 4.15304403 4.70718548 7.57827165 0.26011987 1.08800601 -2.19113668 -Cu 2.86714799 0.21007163 3.25995482 -1.04116591 -0.68569512 0.07100072 -Cu 2.02036619 4.11373726 2.69710656 -1.93404386 -1.76331784 0.91831234 -Cu 5.01002871 0.87116332 8.00624434 -0.61083402 0.65418539 0.03433998 -Cu 4.97999510 2.59127141 6.44328032 0.58664109 2.10042750 3.07440157 -Cu 1.80618999 2.07061633 4.21252395 -0.60219737 1.18381408 -1.85208467 -Cu 4.86499598 4.26134049 5.00390561 1.38161357 2.54694102 -1.97537297 -Cu 1.83984160 0.55868083 5.79705576 -0.08818863 -3.51903553 1.71734237 -Cu 0.63463609 2.99411315 0.95497424 0.35304439 2.11628446 0.90975450 -Cu 6.16671306 1.91141412 9.69762834 -0.85437930 -0.76083355 1.15572689 -Cu 2.63983564 1.91812846 1.32689542 -0.22420625 -1.26508482 -0.52293239 -Cu 4.01244022 3.30385272 9.34654180 2.87628004 -1.38041184 2.26430601 -Cu 4.81298651 -0.02962459 10.08769305 0.49447634 0.76543334 2.33226779 -Cu 2.04580359 4.86200311 0.59349649 -0.23740031 0.83267085 -1.13403547 -Cu 2.98214935 3.48562293 5.51791399 -0.50572574 1.05746698 1.74494749 -Cu 3.75251902 1.39270169 5.23681735 -0.08301703 -2.32806294 -1.94816501 -Cu 3.02806776 1.81562792 7.55085832 0.63272459 1.65209193 -1.01948892 -Cu 3.78600346 2.89487474 3.33958902 0.28872837 1.36981317 -0.54104425 -Cu 6.18338561 3.99807588 8.39819644 -2.15640237 -3.72242172 -1.32577863 -Cu 0.70701072 1.08267735 2.41230763 1.46393254 0.05772864 -1.71236068 -14 -Lattice="3.55334 0.0 0.0 -0.23918041655816819 6.742609113009226 0.0 -0.9470165819531828 -2.1180527964354416 7.240976792188863" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=85 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_z6hupke2 REF_energy=-18.03713657 REF_stress="1.6803908172281827 1.6754786121143233 1.7078652015554365 -0.008910003981253951 -0.007003690288775434 0.010884903807479153" pbc="T T T" -Cu 2.66368282 0.96006837 3.92235579 -0.65039270 0.11912437 -2.64997168 -Cu 0.52188832 2.69784492 4.55781981 1.23808388 0.84975118 -0.22564170 -Cu 2.87148364 -1.61416058 5.66254756 -2.36599175 -0.49845971 0.53072741 -Cu 2.55335811 4.32884088 3.46369327 -0.02017434 -0.94590700 1.00675785 -Cu 0.68696478 3.95357886 6.73457316 0.47006355 1.98439564 1.58066970 -Cu 1.42215701 -0.63712014 2.57700243 -0.15640352 1.22594983 0.02631263 -Cu 2.92501511 5.29127248 1.45356770 1.55916376 1.08231518 -1.85863815 -Cu 1.18219873 -0.33379225 7.08630962 -0.61993964 -1.92293963 0.54778076 -Cu 2.38503524 2.81111555 6.22202251 -0.22326855 -0.36065798 -0.83745850 -Cu 0.57289478 1.73713306 7.72105301 -0.55801332 1.79268704 -0.08117071 -Cu -0.63207118 0.76337590 6.09193514 -0.07104341 -1.92389067 0.07172322 -Cu 0.26935462 1.05924294 1.08743030 1.95273316 -4.92155304 0.51739323 -Cu 3.29217831 2.91832620 1.61553624 -0.90564576 2.95361798 2.77973321 -Cu 0.96431122 -0.47604562 4.79985848 0.35082863 0.56556681 -1.40821726 +Lattice="6.81001 0.0 0.0 0.21448375513438198 6.806631539820813 0.0 0.21448375513438198 0.20783161653603888 6.803457866265615" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 2" vasp_rundir=run_iter_0/run_VASP_51rwfvb4 REF_energy=-33.87708857 REF_stress="0.6830895268547412 0.6769275454777627 0.6842402098169477 0.01809106843384542 0.00752226546283155 0.009516691382243894" pbc="T T T" +Li 4.62211451 3.51406502 0.80260930 -0.60260742 -0.28650708 -0.45660281 +Li 3.82245500 0.85023274 4.41104068 -0.43942468 -0.50211629 -0.55268881 +Li 1.14672872 4.62029778 3.45677009 -0.78422957 -0.35984013 -0.09975066 +Li 5.16570740 2.82106071 3.25594794 0.48029609 -0.11005975 -0.04679073 +Li 3.05116321 3.26288963 4.74293577 -0.15596392 0.11664131 0.55929195 +Li 3.49161068 4.90090938 2.79665208 0.31901785 0.67997810 -0.32797822 +Li 6.23885748 1.15431605 1.62282611 0.25995453 0.85495734 -1.00552370 +Li 1.47168102 1.67425187 6.09523471 0.08307545 -0.08867494 0.27816790 +Li 1.65929575 6.28989240 1.13476729 -0.09138909 -0.06623373 0.30222657 +Li 5.39806595 5.13417836 5.00882247 -0.19278088 0.13710845 -0.49086236 +Cu 5.82710980 6.23928188 2.74910868 -0.84624763 -1.41601197 -0.20559240 +Cu 6.13070159 3.00527971 5.48496434 0.53187930 -0.65307563 0.17976377 +Cu 3.13888145 5.59598445 5.83443102 0.76689708 0.04769331 0.27275407 +Cu 0.88657564 6.06362595 5.55641629 1.55636367 -0.89561335 -0.72526528 +Cu 6.00254592 5.52728236 0.36050625 -0.69048797 -1.47995273 3.05877197 +Cu 5.67206789 0.64025510 5.92356403 0.38441792 2.93681805 -2.16930757 +Cu 3.93879963 0.06206208 0.65654061 -2.26050381 0.49969198 1.44255049 +Cu 0.32271131 0.67507755 3.93528786 0.47236825 2.04540556 -0.86954015 +Cu 0.85687795 3.97575148 0.13527614 0.89126933 -1.92254350 0.53685201 +Cu 1.90698055 1.91092479 1.91886604 0.31809550 0.46233502 0.31952397 +12 +Lattice="6.31135 0.0 0.0 -1.5344198194604601 6.121984534458326 0.0 -1.5344198194604601 -1.9664709445349866 5.79755868141467" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=19 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 3" vasp_rundir=run_iter_0/run_VASP_9jmi6ggl REF_energy=-18.42969179 REF_stress="0.585188788313394 0.5956567762319953 0.6080741381268818 0.012145953528071855 0.013488096149605232 0.008807664496411058" pbc="T T T" +Li 0.66085257 3.71798244 3.98433711 -0.00519740 0.15001965 -0.24749335 +Li 2.44145265 1.18042547 4.76965591 -0.59566556 0.13731570 0.26295712 +Li 3.62917034 3.30673826 2.63270158 -0.38484636 -0.25383595 0.07016321 +Li 3.87339248 5.11428743 0.77616611 -0.58638327 0.51226119 0.30966683 +Li -1.75648586 3.29963034 4.97893304 0.04295343 0.31262710 0.42085708 +Li 4.02105003 -0.91511244 4.99209770 0.72848457 0.36620031 -0.02317796 +Cu 4.05089017 0.64856093 3.19043102 0.82776689 -0.15440072 -1.07344338 +Cu 1.52048301 4.66331053 1.58319693 0.97885590 1.15896877 -0.13635936 +Cu -0.29527503 1.54151937 4.84900171 -0.14565200 0.38840850 1.14764364 +Cu 3.79074185 1.23218292 0.80019053 -0.54494966 -0.28513741 0.26955860 +Cu -0.61343496 3.91582246 1.48881882 -0.56457450 -0.92584302 -0.13424881 +Cu 0.23522937 -0.40265473 3.88947665 0.24920796 -1.40658412 -0.86612362 +24 +Lattice="6.16654 0.0 0.0 1.9548626101057511 6.166476963551435 0.0 1.0070413784187253 1.7292663154800485 12.327130157595423" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=20 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 4" vasp_rundir=run_iter_0/run_VASP_opuc1txq REF_energy=-42.06866145 REF_stress="-0.013002177512488142 -0.01081005963084891 -0.009104274691461033 -0.002893316872696187 0.004304965982187424 0.00071229299890181" pbc="T T T" +Li 2.45480416 5.76123725 7.09976588 0.12373640 0.12348823 0.34378013 +Li 7.48495420 5.72127732 4.52459838 0.10056278 -0.26135329 0.03187481 +Li 1.53801108 2.13437769 1.38208868 -0.11730401 0.13937178 0.66908349 +Li 0.43969281 1.88484696 3.88928245 0.14478877 0.13538272 -0.25917974 +Li 4.20379059 6.34488245 4.97525983 0.01761688 0.11317836 0.09551837 +Li 3.78524769 3.46680640 7.66276764 0.00611414 0.88987528 -0.13505008 +Li 3.07446452 4.16481399 11.37005447 0.32358771 0.30912763 -0.59447594 +Li 3.12427046 4.84584592 1.55599539 -0.24212686 -0.06134423 0.23700423 +Li 4.32508445 1.95990531 5.42380443 0.36155117 -0.05120952 0.24255328 +Li 4.66115908 2.88918011 0.31497698 -0.21903594 0.01887634 0.10853962 +Li 7.02112132 2.61506405 11.88940249 -0.19398055 -0.36778713 0.03220517 +Li 1.80786577 2.88736277 9.23860328 0.05918107 0.00596265 0.28154382 +Li 1.90562984 2.96150275 5.68402745 -0.11265522 0.38827959 0.02138059 +Li 6.08317553 4.89288891 6.76112483 -0.25070620 -0.18998927 -0.18439907 +Li 6.45855382 4.91511195 9.55487633 0.01959151 0.22440060 -0.06378416 +Li 6.62141890 4.43924241 2.35230704 0.02492144 0.23170681 -0.44131427 +Li 7.63584444 6.13793037 11.76880152 0.09450238 0.38550845 -0.06007388 +Li 4.38981949 6.48814121 10.48945747 -0.23576334 0.04686131 -0.02489274 +Li 4.76560964 4.23717261 3.90878147 -0.39580847 -0.33375990 0.21293004 +Li 6.15164766 2.26023320 7.62676838 0.11097509 -0.40867625 -0.46656112 +Li 4.82094706 2.62406932 9.83975447 0.03106467 -0.31193265 0.50356680 +Li 4.10080630 1.51700593 2.80322976 -0.29178499 -0.20141921 -0.45460403 +Li 3.10807421 1.06871227 7.75000706 -0.04074846 -0.49310780 0.01468136 +Li 5.56236248 8.09563542 12.47742551 0.68172004 -0.33144050 -0.11032668 11 -Lattice="4.13964 0.0 0.0 0.0 6.0863 0.0 0.0 -3.0431499999999985 5.27089041505323" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=88 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" vasp_rundir=run_iter_0/run_VASP_t8z8k6um REF_energy=-14.46542633 REF_stress="1.735719778198626 1.743631001740055 1.7325470793625501 -0.010511538866164936 0.0007587275985796234 -0.013234662511435395" pbc="T T T" -Cu 3.06451907 -0.01382582 1.39267482 -1.07259529 -1.42218035 0.18791400 -Cu 3.16715064 -1.91656534 4.58352321 -2.34383826 0.27491907 2.67925754 -Cu 3.17276893 1.96989287 4.55999052 -0.15847527 -1.26224643 0.14624000 -Cu 1.17904835 2.99680762 3.89641148 0.85038999 -0.07439662 -1.20938057 -Cu 1.14898857 4.74497198 0.49146173 0.86216587 0.32950925 1.97435920 -Cu 1.06856359 1.04871749 0.69537719 0.66933334 0.76137863 -0.74386207 -Cu 4.04883759 -1.66280537 2.78201008 1.97248018 2.13329185 -2.95851606 -Cu -0.02257763 3.04990282 -0.14247482 -0.60017625 -1.39222415 0.82319556 -Cu -0.05443827 1.53266726 2.52034585 0.42228182 1.03028908 1.03548813 -Cu 1.55729622 -0.06006417 3.48475774 1.04984816 0.49179074 -0.84521672 -Cu 2.55974292 3.22837812 1.75561357 -1.65141430 -0.87013107 -1.08947901 +Lattice="4.14424 0.0 0.0 -0.3204149683394467 7.044717045280387 0.0 -1.7195239575325498 -2.4406367757703165 7.7438942243957" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 5" vasp_rundir=run_iter_0/run_VASP_33m_x_6q REF_energy=-19.02013153 REF_stress="0.0021088275450636264 -0.01977334305638621 -0.0025895679578249904 -0.0004194620501105742 0.003136077530260764 0.0005515751562763036" pbc="T T T" +Li 1.28170835 2.31007721 0.35408384 0.09320959 0.07903689 -0.02494892 +Li 0.32945950 4.66987451 1.01639383 -0.35502297 -0.11901229 0.00519140 +Li 2.88042013 2.33807965 2.49283768 -0.38098624 0.31312463 0.34290760 +Li 2.96474169 0.27433955 5.42432954 -0.28853133 0.13840781 -0.04545668 +Li 2.29426979 5.80785417 2.99155111 -0.30140717 0.32492727 -0.03047146 +Li 0.14644299 4.25201413 3.74961683 0.35582998 0.18159500 -0.14999505 +Li 0.43974880 5.56975602 6.17540336 0.31377312 0.32066077 -0.04254359 +Li -1.65082696 3.91848095 5.51309635 0.07499389 -0.09819079 0.16814438 +Li 0.75086056 1.99207521 4.74289562 0.10911818 -0.46386385 -0.22066661 +Li 0.48351466 3.21463710 7.24042836 -0.03655397 -0.34336018 0.14082694 +Li -0.29241822 0.42875146 1.19234447 0.41557692 -0.33332525 -0.14298801 +10 +Lattice="6.24109 0.0 0.0 -1.4003383433581016 6.08196160068617 0.0 -1.4003383433581016 -1.7593970185573813 5.821922280768825" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=30 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 6" vasp_rundir=run_iter_0/run_VASP_cozx95ur REF_energy=-16.21637954 REF_stress="-0.015994224311677085 -0.012887189884028047 -0.0025154887343117075 0.007280860198905731 0.00827782269309219 0.005105531564875522" pbc="T T T" +Li 0.72296297 5.07964366 3.87526473 -0.20493599 0.21615725 -0.05587645 +Li 4.96483630 3.10375233 2.80094169 -0.36868973 0.10917050 -0.21334951 +Li 2.12554853 1.22068642 5.93105185 -0.40264751 -0.36840777 0.19132855 +Li 5.12127550 -0.60164376 3.24619099 -0.10045587 0.16859503 -0.33095380 +Li -1.65385473 1.56827397 5.38748009 0.43329624 -0.25346638 0.09097578 +Li 2.03501987 5.57980839 0.45239978 -0.25489545 -0.24496874 0.01204972 +Li 1.24578306 3.17143847 2.03901157 0.32084361 0.57610099 -0.53655465 +Li 2.90573341 1.22647973 2.36328868 0.34434865 -0.08379167 0.27636986 +Li 0.47715253 1.50504401 3.60338278 0.10901891 -0.33038597 0.54085158 +Li 2.68344340 3.26423425 4.44822013 0.12411714 0.21099677 0.02515890 +12 +Lattice="4.32619 0.0 0.0 1.7146119296640967 6.2885398576023634 0.0 2.150750907655121 1.637159888113433 6.260660973641129" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=40 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 7" vasp_rundir=run_iter_0/run_VASP_0s2wxv01 REF_energy=-18.74880668 REF_stress="1.1248852462221623 1.1669187984196554 1.1647999390654946 -0.012275567583915653 -0.0052051683451952175 0.009874080800218354" pbc="T T T" +Li 4.85832955 1.15629959 1.71634124 -0.43250400 -0.62834072 -0.38881562 +Li 3.12028645 4.69106853 3.91443187 -0.86096371 0.04615595 -0.39980567 +Li 4.98188427 1.26879707 4.39035237 -0.55017480 -0.43488011 0.69410445 +Cu 4.00565349 6.68088882 6.02109373 0.45238335 1.29447830 -2.86907649 +Cu 5.15528029 4.78012532 4.99211277 0.15604709 0.26937920 -0.01429085 +Cu 4.72767476 3.15545852 3.05970206 0.07912706 0.40809518 -0.43934046 +Cu 2.53380142 2.31556892 1.34801514 0.39269774 0.52863808 0.52469594 +Cu 3.50870669 4.92094538 1.16913616 -0.26833426 1.87818565 1.68700990 +Cu 5.63839501 5.14830917 1.95007733 -0.19357542 0.09734361 2.18345892 +Cu 3.73066242 2.99532379 5.63249848 -0.48060935 -0.61410263 0.01192497 +Cu 4.74139777 3.46327906 0.30613826 0.92953170 -2.82963263 -0.33028475 +Cu 4.26972461 6.80224883 3.31899027 0.77637461 -0.01531987 -0.65958034 +12 +Lattice="5.82275 0.0 0.0 -2.9113749999999987 5.042649419885841 0.0 0.0 0.0 7.09649" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 8" vasp_rundir=run_iter_0/run_VASP_n55natml REF_energy=-20.59694507 REF_stress="0.31490848949479316 0.32000214437282093 0.3070649454267708 0.001157906772521543 0.0027543577734872415 -0.0005054798512760823" pbc="T T T" +Li 1.95196675 1.62569018 4.74664407 -0.39395163 -0.09848222 -0.01157579 +Li 3.60404229 0.80426245 -0.07253205 0.01747997 -0.26981878 0.05388180 +Li 3.53801164 2.65219850 2.26943135 -0.11679926 0.31390462 -0.06267051 +Li 0.52297137 2.42085262 2.36804181 0.19204958 0.17926211 0.25400551 +Li -0.98488344 3.21180479 6.97311657 -0.34377547 0.21549930 0.11218277 +Li 0.48413555 4.11368852 4.81153595 0.32704023 0.35186042 -0.16216365 +Li 1.53537230 2.67538685 0.14656488 0.22411333 -0.05736528 -0.21859611 +Li -1.30777792 2.23278502 4.58851875 -0.13164449 0.07268258 -0.01005924 +Li 2.51596231 0.01109226 2.25039707 0.11889004 -0.04027165 0.05651673 +Cu 2.91607771 4.92565807 -0.02916937 0.38802201 0.21724742 -0.23740741 +Cu 0.00556353 0.18522782 2.36414671 -0.59386941 -0.36921427 -1.17607263 +Cu -0.13863819 0.13918197 4.60890920 0.31244510 -0.51530426 1.40195852 +16 +Lattice="4.15495 0.0 0.0 1.8539315532137675 7.460376102744311 0.0 1.8539315532137675 1.0911042765581924 7.380156031688951" Properties=species:S:1:pos:R:3:REF_forces:R:3 config_type=buildcell buildcell_config_i=99 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0 / 9" vasp_rundir=run_iter_0/run_VASP_l0z2g8hz REF_energy=-20.24547515 REF_stress="1.480548450061368 1.5185183759423388 1.5038709920988007 0.050060906549710654 -0.022284387636472 -0.021127529762042078" pbc="T T T" +Cu 0.52244825 0.54015387 1.21641342 0.40217910 -2.24288635 -0.53092380 +Cu 5.46486425 7.30778248 6.97715065 -0.28747333 0.38795315 -0.37959119 +Cu 7.54795755 8.07424355 6.18156403 -0.00337127 0.40766135 0.45151683 +Cu 2.60450784 1.17394079 0.33301871 0.54950140 -0.30055742 1.12744465 +Cu 3.95853304 5.14192045 1.52749616 0.85081767 0.38724354 1.47015996 +Cu 1.79477255 5.98848404 2.38430851 -0.26947117 -0.44528504 -0.48105676 +Cu 3.83767389 3.07700154 5.82673296 0.08265443 1.04071442 -1.29684831 +Cu 5.98923418 2.46846604 4.88479743 -0.23006689 1.16808616 -0.38517106 +Cu 5.30654262 6.57614237 4.71649986 0.35387343 0.45162815 -0.55126879 +Cu 4.61687702 2.75161066 1.56316645 -2.82700389 1.79371261 -1.23169430 +Cu 2.44166155 2.17165809 2.54720709 1.55099742 -2.42035313 2.47554263 +Cu 3.17773480 5.82206034 5.66573584 2.04281220 -1.44100262 0.87213144 +Cu 4.56404418 1.34990185 3.37952164 -2.32776896 0.87856257 1.62814152 +Cu 5.41681641 4.92466600 6.38173763 -1.12124127 -1.47675784 0.99477703 +Cu 3.30809046 6.97550115 3.71996359 1.39924493 -0.30919316 -1.30924411 +Cu 2.39369840 3.65459716 1.12126745 -0.16568380 2.12047361 -2.85391575 diff --git a/tests/assets/cli_rss/run_iter_0/cli_rss_test_energies b/tests/assets/cli_rss/run_iter_0/cli_rss_test_energies index 5c5d57ae..38f27339 100644 --- a/tests/assets/cli_rss/run_iter_0/cli_rss_test_energies +++ b/tests/assets/cli_rss/run_iter_0/cli_rss_test_energies @@ -1,10 +1,10 @@ --24.856060845829923 --37.02579497334273 -23.496798957780854 --37.69210118183273 --68.3981608436657 --8.634250038244765 --43.16631323815661 --55.83252667497774 --18.276763524460463 --21.80524688751894 +-5.295965626273918 +-22.135978757823587 +-25.81037897028164 +6.752403121411502 +-41.459295069299316 +-19.64485863161421 +-14.48116260816163 +-17.078386164702472 +-27.213268025226775 +20.474129387341033 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.narrow_even.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.narrow_even.xyz index 577fbc6a..b9dd8b12 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.narrow_even.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.narrow_even.xyz @@ -1,160 +1,112 @@ -24 -Lattice="5.17774 0.0 0.0 -0.2430635077701606 6.666130125101854 0.0 0.0 0.0 8.53272" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=80 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu -0.24393904 3.25958743 7.44753333 -Cu -0.14130747 3.24999853 1.12654183 -Cu -0.25127087 5.78118900 1.10310792 -Cu -0.35493615 5.65810376 7.33609166 -Cu 2.36758135 4.79918630 0.97756528 -Cu 2.28715637 4.88923121 7.41408767 -Cu -0.30576888 4.32232104 3.26296935 -Cu -0.23754410 4.47030423 5.27384071 -Cu 3.76273493 1.24699612 1.03783324 -Cu 3.85474300 1.17583999 7.35061803 -Cu 3.98726385 -0.03043949 5.42656433 -Cu 3.94166341 -0.13341282 2.98272158 -Cu 0.35328209 1.31400079 5.71057321 -Cu 0.35208186 1.58381446 2.70646501 -Cu 2.58016683 1.53488100 2.96850790 -Cu 2.51974723 1.51892749 5.52207212 -Cu 1.69542043 0.25892495 7.41514044 -Cu 1.62255037 0.36753677 1.21115558 -Cu 2.83158286 3.95422257 5.33249446 -Cu 2.69756167 3.89422091 3.21385830 -Cu 1.51905945 5.89913380 5.30571616 -Cu 1.44735621 5.99895228 3.25199434 -Cu 1.92962669 2.81868716 7.33528182 -Cu 1.87231572 2.75447343 1.38740544 -16 -Lattice="5.97834 0.0 0.0 -1.066859444519817 5.882377077444022 0.0 -1.066859444519817 -1.2777551433641943 5.741924927656685" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=81 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 4.78589582 3.68290106 2.74947648 -Cu 2.94449267 1.44161575 5.75262573 -Cu 1.10115826 5.06130341 4.14467958 -Cu -0.06521251 -0.10436003 3.51777745 -Cu -0.01157109 3.31570032 0.47689696 -Cu 3.40088841 0.40430071 0.74903099 -Cu -0.89066336 4.20741256 5.69730208 -Cu 4.39900038 5.42734325 1.05251622 -Cu 4.49009326 0.02240328 5.33542920 -Cu 1.05224983 3.19281391 2.65046928 -Cu 2.95941884 2.45792457 2.12189813 -Cu 1.59158665 1.42132954 3.63518957 -Cu 3.65969630 0.06796768 2.92394164 -Cu -0.36997645 2.26966475 4.22200645 -Cu 2.21854339 4.07252615 0.77376235 -Cu 0.96152932 1.19175381 1.64926050 -20 -Lattice="3.92417 0.0 0.0 0.9505400811256997 5.240257593580067 0.0 1.9435075364764929 -0.28575871729199476 10.796871314670314" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 4.15304403 4.70718548 7.57827165 -Cu 2.86714799 0.21007163 3.25995482 -Cu 2.02036619 4.11373726 2.69710656 -Cu 5.01002871 0.87116332 8.00624434 -Cu 4.97999510 2.59127141 6.44328032 -Cu 1.80618999 2.07061633 4.21252395 -Cu 4.86499598 4.26134049 5.00390561 -Cu 1.83984160 0.55868083 5.79705576 -Cu 0.63463609 2.99411315 0.95497424 -Cu 6.16671306 1.91141412 9.69762834 -Cu 2.63983564 1.91812846 1.32689542 -Cu 4.01244022 3.30385272 9.34654180 -Cu 4.81298651 -0.02962459 10.08769305 -Cu 2.04580359 4.86200311 0.59349649 -Cu 2.98214935 3.48562293 5.51791399 -Cu 3.75251902 1.39270169 5.23681735 -Cu 3.02806776 1.81562792 7.55085832 -Cu 3.78600346 2.89487474 3.33958902 -Cu 6.18338561 3.99807588 8.39819644 -Cu 0.70701072 1.08267735 2.41230763 +6 +Lattice="4.23608 0.0 0.0 -1.8310350087123926 3.836556008566747 0.0 -1.7628820930165225 -1.0762752726118714 4.445007352770737" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=80 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Cu 0.83633195 1.81515183 3.24960729 +Cu 2.66008098 1.92950270 1.64077839 +Cu -0.57715351 0.24243130 2.68206972 +Cu -1.73454110 1.00348751 4.52579317 +Cu 3.24090859 -0.11456503 0.27590411 +Cu 1.04243845 0.06286412 1.37213585 10 -Lattice="4.3059 0.0 0.0 0.0 5.88726 0.0 0.0 -2.943629999999999 5.0985167186839755" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=83 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 0.29112562 1.62757963 2.01213151 -Cu 0.39375719 3.35667610 0.42440432 -Cu 0.39937549 3.88613597 2.65638861 -Cu 2.20826698 0.81501735 4.34648340 -Cu 2.17820720 -1.48287601 3.47545563 -Cu 2.09778222 0.32890575 2.18745438 -Cu 2.59174530 4.09695953 1.60015352 -Cu 2.65997008 2.51607317 2.80111098 -Cu 2.62810944 2.09447200 0.58624291 -Cu 3.40811680 5.82719613 -0.02916937 -22 -Lattice="4.94451 0.0 0.0 1.0485707712658283 6.599294845970059 0.0 1.0056749501833153 1.0706575244769398 8.734597181459183" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=84 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 5.20199597 1.81189956 2.26055138 -Cu 4.05002460 1.14253352 5.62231984 -Cu 1.23855716 2.29086854 0.05665012 -Cu 4.41165073 4.80176182 0.76454880 -Cu 2.19443795 5.56074789 0.17011668 -Cu 1.34370807 3.86066200 1.59552730 -Cu 2.19021069 0.65454875 1.60563042 -Cu 1.31554678 3.24354356 4.78088308 -Cu 3.89120825 4.99998724 7.80689641 -Cu 3.95783580 4.06204102 5.76257256 -Cu 5.17048293 6.51520038 2.34635452 -Cu 2.22427748 1.70719274 7.14277010 -Cu 5.01445408 5.54338338 4.42505492 -Cu 1.67032789 4.48739619 6.89933732 -Cu 2.44774377 5.63147419 2.54711168 -Cu 3.07907992 1.39548823 3.59355654 -Cu 5.78850646 0.91349465 4.32248529 -Cu 3.38765171 3.65729007 3.53378842 -Cu 5.31538165 2.66889084 6.81652532 -Cu 3.31880923 2.84354938 1.25847506 -Cu 2.25224077 5.52349671 4.87566853 -Cu 5.01450135 6.98147821 0.25726288 -14 -Lattice="3.55334 0.0 0.0 -0.23918041655816819 6.742609113009226 0.0 -0.9470165819531828 -2.1180527964354416 7.240976792188863" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=85 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 2.66368282 0.96006837 3.92235579 -Cu 0.52188832 2.69784492 4.55781981 -Cu 2.87148364 -1.61416058 5.66254756 -Cu 2.55335811 4.32884088 3.46369327 -Cu 0.68696478 3.95357886 6.73457316 -Cu 1.42215701 -0.63712014 2.57700243 -Cu 2.92501511 5.29127248 1.45356770 -Cu 1.18219873 -0.33379225 7.08630962 -Cu 2.38503524 2.81111555 6.22202251 -Cu 0.57289478 1.73713306 7.72105301 -Cu -0.63207118 0.76337590 6.09193514 -Cu 0.26935462 1.05924294 1.08743030 -Cu 3.29217831 2.91832620 1.61553624 -Cu 0.96431122 -0.47604562 4.79985848 -20 -Lattice="5.54577 0.0 0.0 2.7728841505065915 6.62194529974156 0.0 2.7728841505065915 3.731486315504958e-07 6.62194529974155" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=86 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 6.36866112 6.20700519 1.14254210 -Cu 6.47129342 0.37769872 5.52075836 -Cu 5.09046839 4.46548958 3.66513895 -Cu 4.98680349 2.18685780 2.86328593 -Cu 5.70127865 5.54362920 5.24946697 -Cu 5.62085428 0.78570534 1.23141128 -Cu 6.97272258 1.96975597 4.34452591 -Cu 7.04094783 4.51771215 2.28150945 -Cu 4.20040252 0.75712153 4.41307557 -Cu 4.29241024 5.81585253 2.06460099 -Cu 2.80822782 1.40243024 2.56359391 -Cu 8.30839666 5.48699774 3.93491730 -Cu 3.06283288 4.25402662 0.56978900 -Cu 3.06163227 2.24579870 5.93647453 -Cu 7.18970864 3.98347019 5.33507216 -Cu 1.58351978 2.56230124 1.24473317 -Cu 3.95396553 2.15172235 0.87952472 -Cu 3.88109514 4.22622711 5.83599660 -Cu 5.40914590 4.25121704 0.89902458 -Cu 5.27512488 2.49698299 5.73655348 +Lattice="4.77038 0.0 0.0 -2.3851899999999993 4.131270265705211 0.0 0.0 0.0 6.3279" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=81 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Cu -0.41832743 4.23835827 5.16431273 +Cu 1.68361238 2.38706147 5.07613018 +Cu -0.90538926 1.67662250 5.05259643 +Cu 3.52670004 2.15035130 2.84410983 +Cu 2.57555669 -0.16562904 2.71819102 +Cu 1.07553746 1.80759469 2.92210754 +Cu 0.32500037 1.30225157 0.68665937 +Cu -1.36557699 3.05618635 0.39761967 +Cu 0.87275831 3.78071732 0.42499513 +Cu -2.34762020 4.07120640 2.25709457 18 -Lattice="3.69859 0.0 0.0 -1.8246627817580994 7.805165559100384 0.0 -0.014870686706547216 -3.5277966168889376 7.263978558713112" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=87 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 0.23515892 3.27086274 4.55550423 -Cu 3.47308103 -2.40410737 4.33468506 -Cu 0.38293565 -0.68193069 2.50119450 -Cu -0.49349559 4.11542558 0.56165157 -Cu 1.05243407 4.18184893 6.17704703 -Cu -0.96017577 1.85927649 6.05602618 -Cu 0.58713758 2.67255723 2.15857362 -Cu 2.01842507 -0.50951631 3.79610012 -Cu 1.98652680 2.04661388 3.73781439 -Cu 0.28723060 5.64785062 2.23929922 -Cu 0.88518247 2.48829975 7.34711908 -Cu -1.34392540 4.11830554 2.67645708 -Cu 1.35582992 -2.10580605 7.29694138 -Cu 2.82694441 1.21145069 1.89610362 -Cu 1.32339034 0.17652145 6.33861043 -Cu 0.11971279 0.72998880 4.49130078 -Cu 3.21860683 -1.32362765 6.32701338 -Cu -0.92758338 7.10176669 0.42528908 +Lattice="3.93222 0.0 0.0 -1.1605405933934088 6.4913944413728295 0.0 -0.9758323046125036 -2.7681005648022086 8.92126806002467" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Cu 1.90170998 0.35641842 3.57281575 +Cu 0.09611152 3.32963368 5.38980747 +Cu 2.15766299 5.69061556 2.02899060 +Cu -0.14963860 -1.93691998 6.79875704 +Cu 2.48539000 -1.43062371 4.86715931 +Cu -0.72157543 4.86130645 3.91304170 +Cu -1.10347401 2.35357451 7.84678968 +Cu 2.78594108 1.23524182 1.07856844 +Cu 1.09876532 1.37459350 8.52858880 +Cu 0.68021331 2.29972877 0.24841053 +Cu 1.51469835 -0.51146143 7.71078141 +Cu 0.11520700 4.50223762 1.08705256 +Cu 0.86333478 -0.07417761 0.64127626 +Cu 0.97308480 3.67535113 8.16431003 +Cu -0.34671041 0.36688723 6.89659785 +Cu 2.05900826 3.28023240 1.98253024 +Cu 0.19639463 0.92585385 4.94484577 +Cu 1.59530607 2.55344381 4.06999831 +12 +Lattice="5.06622 0.0 0.0 0.0 5.96209 0.0 0.0 -2.9810449999999986 5.163321399649165" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=83 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Cu 3.62117210 2.10668031 2.78277532 +Cu 3.72380368 2.52455865 0.45399578 +Cu 3.72942197 4.35139775 1.92095802 +Cu 1.54897531 1.24726751 3.14884296 +Cu 1.51891554 -1.05186628 2.27282315 +Cu 1.43849056 -0.53435413 4.71733666 +Cu 1.02467538 1.54406705 5.56078755 +Cu 1.09290016 -2.54370527 3.77324562 +Cu 1.06103951 0.87625293 0.88160032 +Cu 3.98831202 3.78614180 4.13745234 +Cu 3.89057155 4.85157024 -0.25225100 +Cu 3.84497112 0.51284140 1.12551659 +20 +Lattice="4.91996 0.0 0.0 -1.63998906267107 7.57665132670227 0.0 -1.63998906267107 -3.7883266340633575 6.561571964100177" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=84 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Cu 0.51528904 5.19897148 4.85008589 +Cu -1.02206321 0.80262990 2.09834343 +Cu 2.26352835 5.40287635 -0.39244963 +Cu 0.27093361 -2.25624539 3.43563227 +Cu 1.88085903 1.68627030 2.73414549 +Cu -1.47954089 0.23102024 6.76572614 +Cu 0.24379887 6.03532482 2.19083246 +Cu -1.32796269 2.72473795 4.18444489 +Cu 1.92015235 2.48152796 0.07528531 +Cu 2.22354102 0.71114342 4.86679676 +Cu -1.15417270 -0.65208264 4.78012485 +Cu 0.44021448 0.14835572 3.32361885 +Cu 1.51969344 4.19114401 2.76728072 +Cu -0.12149268 2.94538201 2.36643680 +Cu -1.79273012 4.07621928 1.16432046 +Cu 2.95958667 -1.96362480 6.94852825 +Cu -0.21403771 -1.35525164 1.51191689 +Cu 1.35307622 3.02881440 4.86198703 +Cu -0.47720894 -3.69519862 6.47765021 +Cu 3.32874528 0.03312634 0.09755451 +8 +Lattice="4.82 0.0 0.0 1.5433623690436429 4.566227392259391 0.0 1.5433623690436429 1.1074873811985317 4.42988761689346" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=85 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Cu 5.55652623 1.12317139 2.58165425 +Cu 4.49002138 4.32336093 0.46919291 +Cu 2.99834931 3.69548418 4.05056527 +Cu 1.50058386 3.75845182 1.51456239 +Cu 2.79631720 0.39841770 3.14006123 +Cu 4.01135646 1.45007746 -0.19986103 +Cu 4.17191689 2.91761565 2.53483158 +Cu 2.55011721 1.85286954 1.29892467 +10 +Lattice="4.25551 0.0 0.0 0.0 4.2933 0.0 0.0 -0.9130778939582908 6.201572657355931" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=86 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Cu 2.86343548 0.26186026 4.88132134 +Cu 0.83831205 3.08112008 1.36160647 +Cu 0.82133146 1.63864664 4.97827557 +Cu 2.84542118 1.77197717 1.12977668 +Cu 2.66648239 3.72149426 2.13002439 +Cu 0.45830241 -0.63388329 3.93048122 +Cu 2.61949787 2.28145816 5.79171631 +Cu 0.55996764 0.96428640 0.41394640 +Cu 3.29093474 2.02524914 3.28975132 +Cu 1.25518781 1.30600136 2.76755261 +12 +Lattice="2.27071 0.0 0.0 0.0 8.30519 0.0 0.0 -4.152594999999998 7.192505523256483" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=87 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Cu 0.10071493 3.36726833 1.38148717 +Cu 0.20334650 3.57894380 3.58261872 +Cu 0.20896480 5.55107458 2.22280735 +Cu 0.10529952 0.72515847 5.82921423 +Cu 0.07523974 0.35890784 3.41398133 +Cu -0.00518524 -1.42301922 4.95417547 +Cu 1.09559611 5.89058163 0.49534242 +Cu 1.16382089 1.44549203 1.65193951 +Cu 1.13196024 4.99832605 4.93421430 +Cu 1.22396832 -1.93928087 6.81455861 +Cu 1.12622786 2.89908361 5.39674147 +Cu 1.08062742 -0.75238430 2.02110750 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.narrow_odd.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.narrow_odd.xyz index 0c05e017..609468d5 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.narrow_odd.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.narrow_odd.xyz @@ -1,36 +1,36 @@ -11 -Lattice="4.13964 0.0 0.0 0.0 6.0863 0.0 0.0 -3.0431499999999985 5.27089041505323" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=88 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 3.06451907 -0.01382582 1.39267482 -Cu 3.16715064 -1.91656534 4.58352321 -Cu 3.17276893 1.96989287 4.55999052 -Cu 1.17904835 2.99680762 3.89641148 -Cu 1.14898857 4.74497198 0.49146173 -Cu 1.06856359 1.04871749 0.69537719 -Cu 4.04883759 -1.66280537 2.78201008 -Cu -0.02257763 3.04990282 -0.14247482 -Cu -0.05443827 1.53266726 2.52034585 -Cu 1.55729622 -0.06006417 3.48475774 -Cu 2.55974292 3.22837812 1.75561357 -21 -Lattice="5.94402 0.0 0.0 0.0 6.29707 0.0 0.0 -3.0551129314914425 6.650416871439997" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=89 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 5.58765481 1.84048695 0.64510152 -Cu 5.69028639 1.36422835 6.04667051 -Cu 3.45492711 -0.50881177 1.01366703 -Cu 3.35126184 3.78117054 5.54322943 -Cu 1.18546099 3.67882510 0.83010711 -Cu 1.10503601 -0.72947916 5.67924271 -Cu 5.48987570 -2.53180141 5.40390829 -Cu 5.55810048 5.63928092 1.25059864 -Cu 2.68921556 -0.16423778 3.59780976 -Cu 2.78122363 3.35722324 2.90833838 -Cu 4.29707180 -0.25926456 5.33352358 -Cu 4.25147137 3.76870394 1.19345920 -Cu 1.26164526 1.29403863 4.33490418 -Cu 1.26044502 1.82579808 2.19983091 -Cu -0.00873964 -0.46065976 3.52246831 -Cu -0.06915923 3.62644258 3.08580858 -Cu 4.12093977 1.04294593 2.28008636 -Cu 4.04806972 1.95501492 4.46390653 -Cu 2.92802934 1.18968126 6.00416912 -Cu 2.79400815 2.17853016 0.65988051 -Cu 1.29394985 6.27850410 -0.11063350 +15 +Lattice="6.33468 0.0 0.0 -0.8274204238560217 6.280409711522482 0.0 -2.7536301236451273 -3.1402052384446373 4.823921632966168" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=88 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Cu 1.27611623 -1.61124547 3.69140520 +Cu 1.16200404 4.12407639 1.17387159 +Cu -1.06852404 1.67416194 3.57968890 +Cu 4.55181436 2.08657603 1.15071231 +Cu 1.89417521 -0.04053106 0.75340305 +Cu 3.43007422 -1.36783292 3.92945153 +Cu 4.37389848 -0.29202748 1.07245971 +Cu 2.82579885 1.27330201 3.75555198 +Cu -1.33216383 4.37214648 1.19377626 +Cu 0.94710515 2.38299199 3.48587664 +Cu 0.39013429 2.10458310 1.30752590 +Cu -1.84272736 3.91960778 3.39296165 +Cu 2.77451599 2.94423766 2.17534685 +Cu 0.01968595 0.07384646 2.53289300 +Cu 2.74206496 3.11009449 -0.14785220 +17 +Lattice="6.15296 0.0 0.0 1.5449018060815527 5.9558538574385755 0.0 1.5449018060815527 1.1952941755651412 5.834677969264971" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=89 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Cu 1.27156681 3.31473213 0.37023817 +Cu 3.68103010 0.34548110 0.25523010 +Cu 1.40100268 1.01663134 3.15258400 +Cu 1.84681806 3.02062732 2.47210580 +Cu 3.44299824 2.46978979 0.26746919 +Cu 3.37804389 0.85977953 2.53051475 +Cu 7.01971648 5.36133361 1.37502248 +Cu 7.08904350 2.31425308 5.00019809 +Cu 3.96474772 6.31438503 5.02896921 +Cu 5.31958614 4.04754541 0.82680997 +Cu 5.24207690 1.84290953 3.82528240 +Cu 2.83011048 4.77753198 3.73016433 +Cu 3.51422297 5.12284282 1.52245328 +Cu 6.04522767 2.10605113 1.68927852 +Cu 3.46844851 2.67614837 4.73054247 +Cu 4.01765288 3.11809816 2.68737693 +Cu 6.99869733 5.21201881 4.42878340 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.wide_even.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.wide_even.xyz index c4d65cc1..a35021a8 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.wide_even.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_29_1.wide_even.xyz @@ -1,192 +1,206 @@ -12 -Lattice="2.92826 0.0 0.0 0.0 7.85661 0.0 0.0 -3.928304999999998 6.80402384762686" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=90 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 1.79724088 4.46063239 1.07892494 -Cu 1.89987245 2.54594440 2.39853711 -Cu 1.90549074 4.81783874 3.32097020 -Cu 1.80182547 -0.59249558 5.74329479 -Cu 1.77176569 1.16761724 4.20958126 -Cu 1.69134071 -0.91407338 3.46753094 -Cu 0.19263793 5.94885151 2.08250017 -Cu 0.26086271 2.56658603 0.41941576 -Cu 0.22900207 3.14609217 4.19109861 -Cu 0.32101014 -2.22184075 4.83891918 -Cu 0.22326968 1.55369961 6.24078355 -Cu 0.17766925 0.87555958 2.37574151 +20 +Lattice="5.39372 0.0 0.0 0.0 5.75296 0.0 0.0 0.0 9.37998" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=90 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Cu 0.50747149 0.26089409 1.25485006 +Cu 0.61010306 5.45482414 8.16648509 +Cu 3.31258136 5.55498295 1.14313377 +Cu 3.20891608 0.22837875 8.14332581 +Cu 2.30920525 3.35257473 5.45402544 +Cu 2.22878027 2.10777414 3.78488751 +Cu 4.89106662 2.06782688 5.77308210 +Cu 4.95929140 3.55065557 3.61098796 +Cu 5.50618446 3.14505864 7.53624319 +Cu 5.59819253 2.55892975 1.69946808 +Cu 2.80359207 2.80422144 7.64999283 +Cu 2.75799164 3.21622087 1.60655309 +Cu 1.93943148 3.82766184 -0.30290297 +Cu 1.93823125 1.80317780 9.56720119 +Cu 4.60384030 1.69922078 -0.31793656 +Cu 4.54342070 3.97756498 9.65577659 +Cu 5.35391279 0.11174382 3.54289874 +Cu 5.28104273 5.39721997 5.93065728 +Cu 2.72579091 5.55804018 3.42656859 +Cu 2.59176972 0.32117417 5.96704417 24 -Lattice="4.14861 0.0 0.0 0.0 8.87544 0.0 0.0 -2.706920055422083 9.770982938970558" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 0.96992231 0.99549275 6.41685164 -Cu 3.38066209 2.33936387 1.44317762 -Cu 1.46922513 3.33625519 0.41409737 -Cu 2.89156215 1.85970992 5.29996330 -Cu 2.43002370 6.41893092 7.74807706 -Cu 1.68655377 7.86243586 3.06650211 -Cu 3.54511698 3.89663405 3.55550449 -Cu 0.49011299 2.69115722 8.15195626 -Cu 0.27382091 0.79932655 3.55469423 -Cu 3.85792062 -0.62528961 8.52611568 -Cu 2.52682039 2.12856215 7.63121842 -Cu 1.45584785 3.37904885 2.62499231 -Cu 0.34597974 -3.04320928 8.75745483 -Cu 3.84320275 -1.41993558 4.02191880 -Cu 0.90218976 1.02724962 0.84467057 -Cu 3.16287099 -0.34216392 5.98372646 -Cu 2.33585674 4.80101595 9.56934014 -Cu 1.80860686 6.26308779 4.71260790 -Cu 0.54363877 7.44591383 1.15646252 -Cu 3.67714994 6.03245213 6.22343025 -Cu 3.33765865 1.38638591 9.61055944 -Cu 0.64341326 2.83966442 4.97132547 -Cu 1.69303544 5.68368691 0.51992888 -Cu 2.38386157 4.26601315 5.52306040 -18 -Lattice="5.21631 0.0 0.0 -2.6081549999999987 4.517456974014806 0.0 0.0 0.0 11.45325" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 2.65910572 3.36106765 5.01773140 -Cu 1.14115183 0.54897402 8.74729847 -Cu 4.38410314 0.64691702 1.08826549 -Cu 3.27181790 2.15881239 2.64718447 -Cu 1.72200550 1.49258568 6.33901642 -Cu 2.85286430 0.52710645 10.36068256 -Cu 3.26642097 3.08268804 7.29676815 -Cu 0.72312544 1.30223435 10.82547807 -Cu 3.66710028 0.00914930 3.21735430 -Cu 0.02778687 1.64736456 3.70683725 -Cu 1.07419941 3.84049831 7.55240767 -Cu -1.23035823 3.75446952 11.24942264 -Cu 0.38618898 3.02005894 5.29830567 -Cu -0.33997037 3.29965201 9.26601072 -Cu -0.01721096 2.56297227 1.46552246 -Cu 1.61096645 0.36374401 4.70242715 -Cu 4.05429261 1.07626980 8.44687294 -Cu 2.08307590 2.78738262 0.84013294 -18 -Lattice="2.60408 0.0 0.0 0.0 9.37938 0.0 0.0 -4.689689999999998 8.122781351747689" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=93 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 2.38136621 -1.85505828 8.29241125 -Cu 0.74794436 -1.53845721 2.39099371 -Cu 1.62158924 3.43301579 5.55656627 -Cu 2.12329548 5.86417818 2.80846526 -Cu 0.35718228 3.76025683 3.51864871 -Cu 1.14478414 4.10568350 1.60802654 -Cu 2.31774920 5.29815769 5.51015356 -Cu 0.64992056 2.02143520 1.88637827 -Cu 1.48608676 6.62609322 0.61523941 -Cu 0.27604233 0.29749686 7.75779345 -Cu 1.04632845 -2.04757017 4.53760689 -Cu 1.86875486 1.95749176 3.79755890 -Cu 2.80252347 3.12412060 7.37712814 -Cu 1.06527008 -3.40031180 7.26022502 -Cu 1.90204570 0.12396048 1.34467557 -Cu 0.60049320 1.15237327 5.79639150 -Cu 1.57486629 -1.01410541 6.34772712 -Cu -0.23405719 -0.42832795 4.30073233 -18 -Lattice="4.03199 0.0 0.0 1.5271562401770216 6.823103333856845 0.0 1.7525196553374764 0.6406461311690446 8.179741194510616" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=94 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 5.57857628 5.83611620 8.05862461 -Cu 2.41487099 0.50002703 8.12985377 -Cu 4.59128932 2.08356367 0.80215878 -Cu 2.33777480 1.43270024 2.01449441 -Cu 5.28240009 4.36626073 2.37137910 -Cu 2.46889894 0.55944359 4.22833215 -Cu -0.09230446 -0.15042000 2.35987524 -Cu 5.27181233 3.71367367 7.04987346 -Cu 5.61896334 1.78484262 5.89016888 -Cu 4.91310747 5.17782110 4.68616513 -Cu 3.23130823 5.80764145 3.07920298 -Cu 4.23052613 1.80210647 7.87375743 -Cu 3.26308573 3.37365998 1.91153675 -Cu 2.18086698 3.06459307 4.00897323 -Cu 3.64650392 2.81814006 5.58441473 -Cu 4.15597257 1.92317939 3.47731893 -Cu 1.78889821 3.61794621 0.33607556 -Cu 5.03574243 7.20731595 6.30790347 -14 -Lattice="3.35107 0.0 0.0 1.2440603502098713 7.248759501641345 0.0 0.6976075397866175 1.2766839829955305 7.9406959244700674" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=95 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 1.82278895 3.49009400 4.88338801 -Cu 4.79314986 7.54294016 7.06992183 -Cu 1.87916339 5.41883179 6.65083423 -Cu 3.50173546 3.69985000 6.33019256 -Cu 2.62437013 7.74734876 3.09937271 -Cu 2.10114385 2.66051702 2.70723598 -Cu 1.62947516 1.74504231 7.39831014 -Cu 4.01146261 7.39165413 1.03272436 -Cu 4.66667496 6.00800394 3.23632774 -Cu 3.00288368 7.54608874 5.48904733 -Cu 4.10537959 3.73460844 8.55561567 -Cu 3.26160307 1.92177468 4.77653333 -Cu 3.07334999 5.21930538 4.69079922 -Cu 2.36009050 5.88344939 0.75209906 +Lattice="6.05914 0.0 0.0 -0.21779223269274572 6.145812204442852 0.0 -2.440211086162584 -1.2569234752030884 7.200915874251873" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Cu -1.17595742 4.78123075 4.73897480 +Cu 5.00066710 1.16141393 4.49289705 +Cu 0.32461951 1.94030298 7.01892822 +Cu 5.42490232 3.00350203 3.22923671 +Cu 1.58577563 -0.02115124 -0.35699509 +Cu -0.75153253 6.13361186 1.90894041 +Cu 1.79376361 4.77429007 1.70449671 +Cu 2.64422775 1.00381779 1.51558143 +Cu 0.85713455 3.99932920 4.82618640 +Cu 2.98908241 4.57087090 5.95689366 +Cu 3.44187984 -0.28422331 3.21924838 +Cu 5.52070036 4.13030131 1.09309611 +Cu 1.15017725 -0.56834457 3.32432742 +Cu 1.28864395 -1.80841345 7.24559837 +Cu 1.02316219 1.79210410 4.02977643 +Cu 2.86137310 3.13030599 4.30985678 +Cu 1.29794649 2.59033193 2.12544173 +Cu 2.22451173 2.39669755 6.39620793 +Cu 3.59500659 3.41807304 1.89403950 +Cu -1.96924251 0.97959614 7.29566563 +Cu -1.61662112 2.90307673 5.87878733 +Cu 1.78891087 0.43811295 7.55222963 +Cu 2.70920957 0.66658787 5.15414399 +Cu 0.43462986 0.14545192 5.76983179 20 -Lattice="4.01562 0.0 0.0 0.0 9.01469 0.0 0.0 -4.507344999999998 7.806950547241542" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=96 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 0.17235463 2.64405035 0.46638493 -Cu 0.27498620 7.31452655 2.07756707 -Cu 0.28060450 3.60295981 5.25740626 -Cu 3.88258668 3.19469891 2.95882350 -Cu 3.85252691 4.60009194 1.13163354 -Cu 3.77210193 5.38829124 3.52885348 -Cu 2.03977152 6.15717578 1.82515605 -Cu 2.10799630 4.41853715 4.47280932 -Cu 2.07613566 2.82293679 1.39797588 -Cu 1.82679555 2.25537639 3.70359912 -Cu 1.72905509 4.80952535 0.13749611 -Cu 1.68345466 6.66455171 3.81325185 -Cu 0.04630162 1.26641358 6.87803768 -Cu 0.04510138 -2.22157828 5.58511798 -Cu 0.01385043 0.80293398 2.88721147 -Cu 1.96123682 -1.68482724 6.58332958 -Cu 2.06758307 -0.45935897 3.18134034 -Cu 1.99471302 1.85412477 6.04852020 -Cu 1.18898383 9.10781801 -0.08392175 -Cu 3.05946377 0.03312589 5.30218847 -12 -Lattice="3.14924 0.0 0.0 0.16650072507245078 3.670235277015678 0.0 1.1650603124113605 1.353662704804321 12.141009691906428" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 1.42980663 3.32693938 5.16333488 -Cu 2.91874680 2.52113306 -0.09669683 -Cu 1.52685657 3.56272114 8.41186035 -Cu 2.68439974 1.54352845 8.08960812 -Cu 1.28401255 1.31602341 3.54247507 -Cu 2.77812949 1.54853420 2.07587849 -Cu 0.95352419 1.52057272 9.96810630 -Cu 2.81191697 1.58735846 5.24750337 -Cu 1.20528709 0.08301443 1.36282211 -Cu 2.99258703 3.42317545 3.39875123 -Cu 2.89454436 3.59927278 6.77211230 -Cu 1.34807467 0.84745648 -0.82857700 -14 -Lattice="4.3837 0.0 0.0 0.0 6.82 0.0 0.0 -3.409999999999999 5.906293253809873" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=98 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 2.56086256 4.58338689 0.39640604 -Cu 2.66349413 4.21077177 3.79207124 -Cu 2.66911243 1.47534304 1.71222370 -Cu 0.11355957 0.57828907 5.06659487 -Cu 0.08349980 -1.52177669 3.71816372 -Cu 0.00307482 0.60453471 2.84018789 -Cu 0.34201388 -0.92320100 1.22457739 -Cu 0.41023866 2.87415192 4.54760575 -Cu 0.37837802 -2.07433621 5.92939407 -Cu 2.03495624 -0.67017595 2.72676435 -Cu 1.93721578 1.51357525 3.99860410 -Cu 1.89161534 -0.63598085 4.93461459 -Cu 3.62766540 3.21403333 1.83594562 -Cu 1.43461429 3.48384700 1.98590105 +Lattice="6.45472 0.0 0.0 0.0 6.54904 0.0 0.0 -0.8370314645253134 6.730279761220525" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Cu 0.86460047 0.75995478 0.52929882 +Cu 5.79209393 0.33185014 3.80625615 +Cu 4.28880331 6.23612306 5.35116363 +Cu 2.37809398 6.53155355 1.98639821 +Cu 3.03133925 1.31772402 0.21049411 +Cu 3.39134822 0.98925320 3.77955051 +Cu 0.83759740 2.87882110 3.71809754 +Cu 5.50374256 3.44532003 0.06391796 +Cu 3.71409836 4.75345641 3.18673484 +Cu 2.72375317 5.10081602 -0.09247506 +Cu 5.67329570 4.90284290 2.10532678 +Cu 0.61548255 4.38135384 5.34973202 +Cu 0.96911636 5.26790799 3.36878241 +Cu 5.52617613 5.95623739 0.15359796 +Cu 4.44325248 3.73803919 5.12118758 +Cu 1.92791827 4.14060141 2.00961212 +Cu 1.90616802 0.02552632 5.20148804 +Cu 4.54440558 0.55265386 1.86510740 +Cu 2.79082600 2.41366548 5.45297509 +Cu 3.73607272 2.77217954 2.26931147 +8 +Lattice="2.50024 0.0 0.0 0.0 6.98613 0.0 0.0 -3.4930649999999988 6.050166054140582" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=93 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Cu 1.87844921 2.33520774 0.27737229 +Cu 1.98108078 5.60407760 1.90460785 +Cu 1.98669908 2.57941137 3.86259363 +Cu 1.88303380 1.09768906 5.79098964 +Cu 1.85297402 -2.32575596 3.94965273 +Cu 1.77254904 0.88911399 2.17204972 +Cu 0.88571758 -0.14123072 4.18000911 +Cu 0.95394236 3.49981817 1.87424700 +18 +Lattice="6.51049 0.0 0.0 2.158873362123515 6.142128771559052 0.0 2.158873362123515 1.5295330969266558 5.948636343887518" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=94 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Cu 5.67468730 1.60987647 0.99585774 +Cu 3.54938819 2.06576859 4.36284484 +Cu 3.25537070 4.95039717 1.29374194 +Cu 5.25747684 6.00161720 4.97097448 +Cu 7.45534774 5.39114991 1.38988602 +Cu 7.67455855 2.69672505 4.63937169 +Cu 8.53974079 4.81166234 3.56774223 +Cu 7.51196349 4.93876973 5.30066544 +Cu 7.09697477 6.64561127 3.82981200 +Cu 2.23526332 2.65870529 2.49828961 +Cu 3.23352494 2.92487278 0.50414636 +Cu 3.57105259 1.11939735 1.88164062 +Cu 5.56352036 2.16840475 5.03541257 +Cu 4.08821564 6.18617659 3.03510788 +Cu 7.10405282 3.34389017 0.85502602 +Cu 5.21361831 5.26122623 0.88611739 +Cu 6.79406904 1.38302792 2.96307369 +Cu 3.67411085 4.22996913 5.00692575 +24 +Lattice="6.89693 0.0 0.0 1.9168950433289038 6.625191077830215 0.0 1.9168950433289038 1.4408949435423573 6.466604872685137" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=95 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Cu 5.65313188 7.39552452 6.00263437 +Cu 8.82502722 3.30056011 5.91717038 +Cu 8.83273913 6.59526590 1.90546090 +Cu 5.18151562 0.61257278 0.47944782 +Cu 2.08219208 1.35345034 4.34170475 +Cu 1.99967349 4.64143321 0.56016409 +Cu 6.35380591 5.42977824 2.07212322 +Cu 4.73790288 5.33832296 4.87639690 +Cu 7.08825192 2.90020341 3.99730891 +Cu 4.32368157 4.91493197 1.41856378 +Cu 5.91006891 2.19302928 2.35284688 +Cu 3.48225880 3.50602535 4.41896216 +Cu 9.67194524 6.03738899 4.22586772 +Cu 8.09104256 7.78543320 5.15332699 +Cu 8.65855964 5.86373650 6.26208711 +Cu 1.00767678 2.40999325 1.43612694 +Cu 2.69372548 1.19936390 0.08907396 +Cu 2.02208740 0.46005141 2.16908617 +Cu 2.81130313 3.73137073 2.34659243 +Cu 3.76074282 1.75535074 3.12010318 +Cu 4.19968179 2.69964095 0.91300031 +Cu 7.90289625 4.98373168 3.57968021 +Cu 6.93185501 4.84167900 5.47913467 +Cu 6.41860890 6.51191887 4.18989435 22 -Lattice="4.57432 0.0 0.0 -2.287159999999999 3.9614773250392337 0.0 0.0 0.0 14.85792" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=99 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 1.56799366 2.86466658 3.63032792 -Cu -0.40117006 1.18390985 3.54214537 -Cu -0.80692791 3.91387993 3.51861163 -Cu 1.57257825 2.83215124 11.24578796 -Cu -0.52927682 1.01599716 11.11986915 -Cu -1.02107795 3.73585334 11.32378567 -Cu 0.74304490 1.46629593 5.50268160 -Cu 3.23981733 2.44233405 5.21364190 -Cu 2.71079946 -0.07053794 5.24101737 -Cu 0.87141711 1.54746243 9.47263390 -Cu 3.20222430 2.62080905 9.50045355 -Cu 2.65946664 0.00062429 9.37971891 -Cu 2.99887389 2.25858890 12.88571170 -Cu 2.94356013 0.22903317 13.03566713 -Cu 0.94805363 1.32162453 12.87067811 -Cu 2.90600311 2.40849203 1.94510192 -Cu 2.95823584 -0.02111750 1.87179809 -Cu 0.92111023 1.28404270 1.90055732 -Cu -1.04047845 4.71484852 7.34503825 -Cu -1.17449941 0.69337547 7.52651451 -Cu 2.23923915 2.62241912 7.31832650 -Cu -0.11962089 2.72223760 7.56458400 +Lattice="5.17845 0.0 0.0 0.0 8.54854 0.0 0.0 -4.274269999999998 7.403252805267426" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=96 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Cu 5.12035476 0.39186676 1.35457244 +Cu 5.22298633 -3.38352926 6.38359671 +Cu 5.22860463 3.03116420 7.06274418 +Cu 3.81760392 -2.19755450 4.85947382 +Cu 3.78754414 0.85876950 6.64074250 +Cu 3.70711916 0.99983210 3.11864926 +Cu 5.00288879 -0.80385421 3.91055924 +Cu 5.07111357 -0.67649052 5.95262988 +Cu 5.03925293 1.35695944 4.83230719 +Cu 1.89816876 -1.88550158 3.32361205 +Cu 1.80042830 -0.27272944 7.30638780 +Cu 1.75482787 2.36564945 4.02390230 +Cu 0.69224496 5.77253215 1.37761080 +Cu 0.69104472 2.67193731 1.49630304 +Cu 0.65979377 4.22610982 4.26580499 +Cu 3.36752394 2.25341474 1.23404050 +Cu 3.47387019 3.92538763 4.88009017 +Cu 3.40100014 6.35394754 1.48841038 +Cu 2.15479666 2.63226024 6.35113143 +Cu 2.02077547 0.06221061 2.08432771 +Cu 2.00377929 -2.58678112 6.27404499 +Cu 3.09046683 0.08125258 0.13562400 +24 +Lattice="5.52248 0.0 0.0 2.7612403953124924 7.768439409282568 0.0 2.7612403953124924 2.1065286801390464 7.477378402585102" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Cu 5.55578064 1.50139722 -0.28592318 +Cu 8.45239455 9.77822979 5.90041671 +Cu 5.66403077 3.49900387 4.04243380 +Cu 8.35434730 4.96446524 5.24566422 +Cu 3.14423927 4.63480912 2.33521456 +Cu 5.10744899 6.05125580 3.54348955 +Cu 5.79048019 7.73855594 1.37754774 +Cu 2.37986056 6.56013737 0.08414957 +Cu 4.91358002 3.62979892 1.74675665 +Cu 3.35327230 7.04154008 4.46995500 +Cu 4.90784752 1.50400520 1.87548347 +Cu 8.73241152 7.79310267 6.59485886 +Cu 4.47293610 5.53014818 0.72995422 +Cu 3.85135717 7.56564565 2.21689482 +Cu 7.20172561 6.94969789 2.72806418 +Cu 6.52092593 5.16806059 1.64464344 +Cu 6.41434157 6.08938313 5.49326346 +Cu 1.86523282 2.85198840 2.98840873 +Cu 6.48307983 8.63989300 5.67129078 +Cu 1.87281968 2.05092978 0.90900261 +Cu 4.43772165 5.71308684 6.54285744 +Cu 3.67846106 1.99779336 3.90029186 +Cu 4.47843815 9.18115268 4.59874027 +Cu 3.73356966 3.05708282 0.12782500 +10 +Lattice="3.29591 0.0 0.0 0.0 7.10572 0.0 0.0 -3.552859999999998 6.1537340321791625" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=98 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Cu 2.52438039 2.74911057 -0.62551765 +Cu 2.62701196 6.29864145 2.71450380 +Cu 2.63263026 1.65032862 4.05915621 +Cu 0.87545703 5.48579238 4.05953067 +Cu 0.84539725 4.15145426 -0.86277828 +Cu 0.76497227 0.68237939 2.76934223 +Cu 1.55715259 4.55506220 1.53764845 +Cu 1.62537737 2.41618096 1.24860876 +Cu 1.59351673 3.56395261 3.25646690 +Cu 1.68552480 -0.06006387 -0.02916937 +16 +Lattice="4.15495 0.0 0.0 1.8539315532137675 7.460376102744311 0.0 1.8539315532137675 1.0911042765581924 7.380156031688951" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=99 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Cu 0.52244825 0.54015387 1.21641342 +Cu 5.46486425 7.30778248 6.97715065 +Cu 7.54795755 8.07424355 6.18156403 +Cu 2.60450784 1.17394079 0.33301871 +Cu 3.95853304 5.14192045 1.52749616 +Cu 1.79477255 5.98848404 2.38430851 +Cu 3.83767389 3.07700154 5.82673296 +Cu 5.98923418 2.46846604 4.88479743 +Cu 5.30654262 6.57614237 4.71649986 +Cu 4.61687702 2.75161066 1.56316645 +Cu 2.44166155 2.17165809 2.54720709 +Cu 3.17773480 5.82206034 5.66573584 +Cu 4.56404418 1.34990185 3.37952164 +Cu 5.41681641 4.92466600 6.38173763 +Cu 3.30809046 6.97550115 3.71996359 +Cu 2.39369840 3.65459716 1.12126745 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.narrow_even.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.narrow_even.xyz index 04359dc4..ecbded59 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.narrow_even.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.narrow_even.xyz @@ -1,140 +1,150 @@ 24 -Lattice="7.87785 0.0 0.0 -1.3283545786564663 7.765049564288845 0.0 -3.27474499948331 -3.8825215677727214 8.203155755813656" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=20 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.67446266 1.68853966 7.28331213 -Li 4.66244883 6.73336583 0.96119878 -Li -2.46686533 -1.62561619 7.17159584 -Li 2.09360545 0.96192740 0.93803951 -Li 1.33833405 -1.89368930 4.91369858 -Li 1.31894489 4.78951167 3.14839013 -Li -1.40493673 1.56113411 5.23275524 -Li 5.15174699 2.88101004 2.97449058 -Li 4.63335462 1.42441045 0.80287069 -Li -2.63454505 0.91639591 7.25601634 -Li 1.80153247 6.53695991 0.91662032 -Li 2.56634858 -0.89419958 7.16310135 -Li 2.54676753 2.27324118 3.05078923 -Li -1.24711996 -0.90260830 5.03668475 -Li 4.01205153 5.26573350 3.03575564 -Li 1.19482498 0.93039501 5.12526014 -Li 0.41593586 2.87265423 6.68504877 -Li 6.17719838 4.70505303 1.61168301 -Li -0.27846968 -2.95582502 6.56871862 -Li 0.30286860 3.02543190 1.64806990 -Li 2.18108304 4.69753024 5.54145976 -Li 0.87834680 -0.80896625 2.68668650 -Li 4.31329768 3.14931115 5.68825686 -Li -1.06247775 0.92636040 2.70486615 -16 -Lattice="6.47272 0.0 0.0 -0.6056501366007678 6.444322471015512 0.0 -2.9335350534170055 -3.222161369200745 7.94028844977335" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=21 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.00014587 1.88225528 2.11020383 -Li -1.49445830 3.32656281 5.87143977 -Li 1.19903161 3.17108760 5.84790603 -Li -0.50157697 4.50189957 1.99886200 -Li 2.70472331 4.35691267 1.75221746 -Li 1.28770728 -0.22910023 6.04700394 -Li -1.43473798 -0.01341346 6.16214408 -Li 3.16396515 1.90283389 1.78223443 -Li -1.49058371 -0.02619207 3.20711574 -Li 3.06836359 1.72876397 4.58890398 -Li 2.77610528 4.84072229 4.61672363 -Li 1.33037424 0.11953871 3.20013073 -Li 4.69339174 -0.15868275 0.51511052 -Li -3.31393291 1.50717985 7.30949615 -Li 3.32205398 -1.46344381 7.14450713 -Li 1.12258005 6.36097431 0.75364135 -10 -Lattice="5.66503 0.0 0.0 -2.377930721200679 5.39588481248164 0.0 -1.7330619792485173 -2.4620319280595853 6.474625730874211" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.14729320 1.01350841 3.47386973 -Li -2.65900519 4.12400607 4.81734930 -Li -0.16916928 1.92328363 0.50000952 -Li 2.29723029 -0.56504148 3.90845345 -Li -2.31275726 1.33628835 5.23032570 -Li 2.52627319 1.81405249 2.86835192 -Li 2.92462917 3.08184886 0.66137920 -Li 1.32900580 -0.13230174 1.13215108 -Li 0.03774600 2.71003665 5.41901965 -Li 4.03085511 -0.31235163 1.79187674 +Lattice="6.16654 0.0 0.0 1.9548626101057511 6.166476963551435 0.0 1.0070413784187253 1.7292663154800485 12.327130157595423" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=20 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 2.45480416 5.76123725 7.09976588 +Li 7.48495420 5.72127732 4.52459838 +Li 1.53801108 2.13437769 1.38208868 +Li 0.43969281 1.88484696 3.88928245 +Li 4.20379059 6.34488245 4.97525983 +Li 3.78524769 3.46680640 7.66276764 +Li 3.07446452 4.16481399 11.37005447 +Li 3.12427046 4.84584592 1.55599539 +Li 4.32508445 1.95990531 5.42380443 +Li 4.66115908 2.88918011 0.31497698 +Li 7.02112132 2.61506405 11.88940249 +Li 1.80786577 2.88736277 9.23860328 +Li 1.90562984 2.96150275 5.68402745 +Li 6.08317553 4.89288891 6.76112483 +Li 6.45855382 4.91511195 9.55487633 +Li 6.62141890 4.43924241 2.35230704 +Li 7.63584444 6.13793037 11.76880152 +Li 4.38981949 6.48814121 10.48945747 +Li 4.76560964 4.23717261 3.90878147 +Li 6.15164766 2.26023320 7.62676838 +Li 4.82094706 2.62406932 9.83975447 +Li 4.10080630 1.51700593 2.80322976 +Li 3.10807421 1.06871227 7.75000706 +Li 5.56236248 8.09563542 12.47742551 6 -Lattice="4.50817 0.0 0.0 0.691257222857554 4.856218300359577 0.0 1.5357720054070962 1.31271882523325 5.245554139048238" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=23 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.62823918 2.11757760 2.28164127 -Li 1.47679830 0.66775224 2.56055204 -Li 0.20508380 1.67320492 -0.44085498 -Li 4.32426884 4.34632811 3.47358622 -Li 4.55248088 6.17293046 5.17494885 -Li 1.26824228 3.18454083 1.31217608 -22 -Lattice="7.94134 0.0 0.0 3.970670000000001 6.877402180089514 0.0 3.970668771313366 2.292466683980612 8.026203260755096" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=24 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 9.78694254 1.77010445 3.54795326 -Li 4.76993635 4.40669850 3.45977071 -Li 9.62703519 7.61750219 3.43623696 -Li 8.04207548 2.97925234 5.11934989 -Li 6.59186706 5.13302332 4.99343108 -Li 9.21229857 5.30357442 5.19734760 -Li 8.06033234 5.98833343 7.69823572 -Li 9.15155181 3.63768351 7.40919603 -Li 6.44431407 4.00540012 7.43657149 -Li 9.82205969 6.11015099 1.14930842 -Li 8.33248703 2.38130763 1.17712807 -Li 5.54110079 5.47076387 1.05639343 -Li 10.63547808 3.47153776 1.62633653 -Li 5.82988269 2.80239277 1.77629197 -Li 7.38766727 7.32864333 1.61130294 -Li 10.74924963 5.71792337 7.49798508 -Li 11.52751266 8.20244266 7.42468126 -Li 13.38313230 6.42177777 7.45344049 -Li 14.52269711 8.72517847 6.00350476 -Li 12.14686423 3.86156859 6.18498102 -Li 9.09072715 8.15314633 5.97679301 -Li 7.82171849 4.66618688 3.07775642 -12 -Lattice="3.26739 0.0 0.0 0.0 9.16759 0.0 0.0 -4.5837949999999985 7.939365831480184" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.60926698 0.76121767 2.38145596 -Li 2.71189855 -2.98842251 6.08640070 -Li 2.71751684 2.26670654 7.40528272 -Li 0.98015657 3.76240913 5.57610575 -Li 0.95009679 7.35747414 1.65705965 -Li 0.86967181 2.29254882 0.51856040 -Li 0.39283274 4.83540045 1.28449195 -Li 0.46105752 3.08770525 2.91803876 -Li 0.42919687 5.70489264 3.62582661 -Li 2.15489995 -0.45289968 6.77226938 -Li 2.05715949 1.68807039 4.87750253 -Li 2.01155905 -1.02775089 4.07635550 +Lattice="4.42051 0.0 0.0 -1.4346131326515925 4.449870091106434 0.0 0.0 0.0 6.05996" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=21 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 2.17083496 3.40259916 3.61571150 +Li 1.01703631 1.01002917 3.52752895 +Li 0.05775575 3.50076054 5.18418517 +Li 3.14031840 0.97951126 5.18455963 +Li 3.11045667 0.83439062 1.69803425 +Li -0.15659232 3.32286834 1.90195077 +16 +Lattice="3.04028 0.0 0.0 0.0 10.05038 0.0 0.0 0.0 10.05038" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 0.04967142 0.19965570 6.99572196 +Li 0.15230299 9.81348253 3.09601320 +Li 3.19820128 3.19617037 0.16653469 +Li 3.09453600 6.88461134 9.79032489 +Li 1.54433623 4.62037984 1.73327132 +Li 1.46391125 5.13738902 8.17604163 +Li 1.42933759 1.76453274 5.38523701 +Li 1.49756237 8.15136971 4.66923305 +Li 1.46570173 1.26574954 1.32393516 +Li 1.55770980 8.73565885 8.58217611 +Li 1.45996934 8.79657330 1.25330756 +Li 1.41436891 1.52128901 8.67363836 +Li 3.06116636 3.57456571 6.33140591 +Li 3.05996612 6.35369394 3.60329231 +Li -0.01156483 6.43411414 6.13199508 +Li -0.07198442 3.54009161 3.87624494 +14 +Lattice="3.15433 0.0 0.0 0.0 9.22369 0.0 0.0 0.0 9.22369" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=23 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 2.97024380 1.78127705 8.62797901 +Li 3.07287537 7.40517118 0.63706615 +Li 3.07849366 8.63995363 7.38163908 +Li 2.97482839 0.61413808 1.74853050 +Li 1.37031318 1.10917260 6.22490003 +Li 1.28988820 7.82190626 2.85772292 +Li 1.25531454 6.25616144 8.06975425 +Li 1.32353932 2.83305101 1.15802581 +Li 0.85667260 5.20623050 2.58674542 +Li 0.94868067 3.96848789 6.49267584 +Li 0.85094021 2.88707260 4.02720204 +Li 0.80533978 6.60409971 5.07305388 +Li 2.94153728 4.41587799 -0.13281860 +Li 2.94033705 9.29753666 4.62898183 +24 +Lattice="6.56683 0.0 0.0 1.8607165256716216 8.124497432678067 0.0 2.9659893198492915 0.08964043996912106 9.142285214877191" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=24 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 7.16433705 6.87452340 8.39741878 +Li 6.27512384 5.84572681 4.97517646 +Li 2.61698710 1.56398168 0.91110646 +Li 8.31888306 7.19788734 5.86939887 +Li 4.15372983 7.49097017 4.65513306 +Li 3.60591641 4.63630713 4.67914952 +Li 9.44295713 5.81031706 9.22745416 +Li 5.77865844 3.27938955 5.53874783 +Li 7.01850283 3.35249765 0.64898450 +Li 6.58337840 1.11186419 4.12795753 +Li 2.09045755 6.80612276 3.32697601 +Li 5.06374949 4.29246248 2.34848108 +Li 7.65895793 3.96060729 3.43011553 +Li 3.60682145 3.22605232 7.24039055 +Li 4.96565331 7.32415016 2.13739547 +Li 4.06730445 1.74384877 3.20019201 +Li 2.74258914 4.54955193 1.52015807 +Li 2.00259932 7.36292191 0.81618600 +Li 4.39507838 0.88208701 6.04017239 +Li 2.27557231 2.28371537 5.12039549 +Li 6.46680604 1.23190108 7.47503230 +Li 7.89513793 4.69154050 6.59223586 +Li 5.12866198 1.56767261 0.64213712 +Li 4.97138793 5.45738788 7.58301844 +14 +Lattice="5.26497 0.0 0.0 2.0441131027629766 6.925521930888149 0.0 1.782464257927656 3.007670249619223 7.462506873086674" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 5.57041037 4.45830399 4.00796644 +Li 6.09888238 6.94121852 2.16328738 +Li 3.60504263 4.98365526 5.63397472 +Li 3.35727382 7.27493242 1.59590538 +Li 4.59640156 4.83755759 0.72820519 +Li 6.55028338 6.44922245 5.31870413 +Li 5.14260009 2.96135962 6.74584179 +Li 1.91716562 5.35911042 0.25296790 +Li 0.84895039 2.88045555 0.50527451 +Li 2.95761829 4.98073552 3.00710080 +Li 3.47570221 2.46343757 0.72170824 +Li 8.92755672 7.81882328 5.10919564 +Li 4.50034990 1.78521060 3.83863576 +Li 1.97909338 2.59409837 3.17156684 +24 +Lattice="6.69355 0.0 0.0 2.42997604715179 7.043474366381165 0.0 1.052876721171684 1.9273247217887228 10.46755628780647" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=26 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 5.09052274 3.60492474 6.11569783 +Li 6.20962939 5.90169679 6.99569410 +Li 7.26365066 4.86522015 4.71642815 +Li 5.86501556 6.27220897 9.89016307 +Li 4.44130539 6.68908270 1.84299431 +Li 6.94292753 6.22661783 1.48345588 +Li 3.82907388 7.14960190 8.13955736 +Li 5.81526951 8.59003963 6.45736024 +Li 8.07697721 8.18949769 5.10864249 +Li 5.37937097 1.66028470 0.55162089 +Li 2.59771291 6.37174041 0.08706763 +Li 8.75802551 6.40468757 3.28262440 +Li 5.83345386 1.34015152 7.75862812 +Li 5.09885571 4.09560813 8.73753027 +Li 2.50806420 2.00313380 0.39028382 +Li 8.65466889 5.89300915 6.71928909 +Li 5.82950579 6.93517692 4.36908033 +Li 6.61979194 2.44307558 3.15810511 +Li 3.62214281 1.98215749 9.19092768 +Li 1.05359243 2.94837646 6.68547331 +Li 4.61334546 4.69636680 3.50220064 +Li 7.00847943 3.82344620 0.82138083 +Li 2.24079618 4.29292443 8.69891849 +Li 3.87109931 2.27138728 2.98195418 12 -Lattice="3.27018 0.0 0.0 0.0 9.24933 0.0 0.0 -4.6246649999999985 8.010154747985524" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=26 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.23485746 5.97614050 3.15026925 -Li 1.42754892 4.27838792 1.25652733 -Li 2.52322711 3.65896828 3.59776589 -Li 3.13924996 -0.36920351 6.68364075 -Li 2.01913029 -1.23376821 4.19294964 -Li 0.84864542 1.26401881 4.95607909 -Li 0.63944187 4.38773736 5.72007220 -Li 1.79772654 7.19373289 1.15872516 -Li 2.85592611 2.16913946 1.02034809 -Li 2.57750553 2.50225120 6.67978540 -Li 1.38970517 -2.28138998 6.87335758 -Li 0.25404452 -0.01344278 2.31456306 -22 -Lattice="6.88665 0.0 0.0 0.0 6.88665 0.0 0.0 0.0 9.02825" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=27 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.04312371 0.94207502 5.50251543 -Li 6.04550070 5.90733321 5.41433288 -Li 6.08866983 1.07019576 3.54355599 -Li 1.01015746 5.84685594 3.54393045 -Li 5.91739394 0.76457343 9.77937979 -Li 0.93722354 5.82946543 9.98329631 -Li 0.86509905 0.85222192 -0.77705670 -Li 5.90817092 5.89995053 -1.06609639 -Li 1.11270291 4.29858213 7.73054288 -Li 5.75707862 2.53909626 7.81647287 -Li 2.53898947 1.35236900 1.18125804 -Li 4.18171878 5.80176331 1.06052339 -Li 5.74039518 4.09152286 3.19869864 -Li 1.18682730 2.67300679 3.34865407 -Li 4.27592504 1.13703081 5.54888056 -Li 2.52717571 5.67344494 5.80244498 -Li 3.47768683 -0.17630402 7.98557258 -Li 6.84814177 3.37563280 1.13625344 -Li 3.54642495 0.09312801 3.35511743 -Li -0.03092124 3.47645134 5.68676533 -Li 3.39540758 3.42475910 6.66055400 -Li 3.32370434 3.52457758 2.39268650 +Lattice="3.1969 0.0 0.0 0.24811217297773006 9.002801732684125 0.0 0.12405578965053207 4.501402928454893 8.289370227487243" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=27 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 2.69950474 10.05780534 6.73735793 +Li 1.19559353 7.91055968 6.64917538 +Li 2.73361079 6.61157024 3.53062373 +Li 0.92357841 2.42163497 3.53099819 +Li 2.57663504 5.72181487 7.42185786 +Li 1.08445626 11.99118213 7.62577437 +Li 2.34235991 0.94484066 2.09298776 +Li 0.98927211 7.92348540 1.80394806 +Li 0.86910609 3.42679736 0.95252759 +Li 2.55903753 5.52703329 1.03845758 +Li 4.08007492 5.74866941 5.47323139 +Li -0.55289272 12.52441909 5.35249674 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.narrow_odd.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.narrow_odd.xyz index ffc7fd8d..53f17fb9 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.narrow_odd.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.narrow_odd.xyz @@ -1,26 +1,22 @@ 7 -Lattice="4.78163 0.0 0.0 1.7161867419770354 5.06442763821957 0.0 0.3068732524187357 1.1766589285564946 6.011963151658385" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=28 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.41353424 1.41476637 2.11697292 -Li 3.24198756 3.45017307 1.66892327 -Li 5.25505792 2.91507379 -0.04499535 -Li 4.59659825 2.55864241 3.83207271 -Li 2.57939439 4.21811481 3.99785615 -Li 5.16294745 4.83080148 2.61044871 -Li 6.33761296 5.03947391 0.32434765 -15 -Lattice="7.52496 0.0 0.0 3.644540303701598 6.583490637670465 0.0 3.644540303701598 2.148153123741851 6.223165362840103" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 11.05711734 2.45071493 4.47879470 -Li 7.63970030 6.90184461 6.51119496 -Li 9.84308975 7.29671326 0.84243562 -Li 11.42643259 4.93382744 3.45730436 -Li 9.88913283 5.58016511 5.80902433 -Li 9.77103014 7.45691597 3.59572714 -Li 8.59111655 4.37945642 0.55700566 -Li 8.13739966 2.15874278 4.83391919 -Li 5.78040628 6.70446652 4.02423846 -Li 6.14260502 6.18235865 0.44106545 -Li 8.35807703 1.38602430 2.03619987 -Li 5.02197382 4.22168056 5.62524533 -Li 7.62210639 4.59588327 4.75069653 -Li 7.89348934 6.10273197 2.51610862 -Li 9.07652377 3.62706374 2.78827082 +Lattice="5.50106 0.0 0.0 -1.7229480776879935 5.224280911780228 0.0 -1.7229480776879935 -2.3824505306728927 4.649412921443706" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=28 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li -1.65300546 1.68913619 3.74986099 +Li 2.30286650 3.75035263 0.69271910 +Li 3.06825396 -0.75632344 3.14915292 +Li 2.54947091 0.93984068 0.47545753 +Li 0.17925151 -0.94824924 2.44937725 +Li -0.82363018 2.27304062 1.14715365 +Li 1.15241573 1.57786132 2.95910680 +11 +Lattice="4.14424 0.0 0.0 -0.3204149683394467 7.044717045280387 0.0 -1.7195239575325498 -2.4406367757703165 7.7438942243957" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 1.28170835 2.31007721 0.35408384 +Li 0.32945950 4.66987451 1.01639383 +Li 2.88042013 2.33807965 2.49283768 +Li 2.96474169 0.27433955 5.42432954 +Li 2.29426979 5.80785417 2.99155111 +Li 0.14644299 4.25201413 3.74961683 +Li 0.43974880 5.56975602 6.17540336 +Li -1.65082696 3.91848095 5.51309635 +Li 0.75086056 1.99207521 4.74289562 +Li 0.48351466 3.21463710 7.24042836 +Li -0.29241822 0.42875146 1.19234447 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.wide_even.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.wide_even.xyz index ada3b4c5..9c7e3702 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.wide_even.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1.wide_even.xyz @@ -1,162 +1,164 @@ -6 -Lattice="5.25136 0.0 0.0 -2.6256799999999987 4.54781116441745 0.0 0.0 0.0 6.08376" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=30 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.62008479 2.75227648 3.85738119 -Li 3.88829116 0.91530109 1.74127823 -Li 1.72855895 0.91973576 5.77358469 -Li 0.10952263 1.73536649 3.74603936 -Li -1.08611195 3.41776671 1.59220014 -Li 0.99881358 3.60353577 5.85195686 -22 -Lattice="8.06169 0.0 0.0 0.0 8.76812 0.0 0.0 -4.384059999999998 7.593414663430414" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.43434375 7.00228729 -0.04734640 -Li 3.53697532 5.33374202 6.10877740 -Li 3.54259361 0.85565108 1.52639213 -Li 7.12538519 -0.44397645 1.46078134 -Li 7.09532542 3.08614262 6.32288323 -Li 7.01490044 -2.98111776 7.21552397 -Li 1.70187318 4.51680664 4.21228335 -Li 1.77009796 2.92483840 1.85864508 -Li 1.73823731 5.58714836 1.41147769 -Li 5.82754731 1.56491910 2.72643449 -Li 5.72980685 5.75443339 0.02812488 -Li 5.68420641 6.04024596 4.68625184 -Li -0.08556987 3.80796123 0.28584507 -Li -0.08677011 6.47742916 3.27530856 -Li -0.11802106 2.71455889 3.76872705 -Li 4.29647368 3.77001265 4.08855921 -Li 4.40281993 3.23453149 1.34580336 -Li 4.32994987 5.85757708 2.35833958 -Li 3.32071472 -0.53606088 6.40461159 -Li 3.18669353 -0.88745392 3.90180894 -Li 3.16969734 1.53120326 4.78340806 -Li 6.13651439 0.08125214 5.19790070 -20 -Lattice="5.53638 0.0 0.0 2.6561996281986846 6.078938896021013 0.0 2.2858429910053455 0.4578351273485774 12.925165757352493" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=32 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 4.80619988 0.96246989 7.85896176 -Li 1.32720406 2.12143298 1.71190096 -Li 7.94162231 3.43079591 4.63960522 -Li 7.81943821 2.53595875 7.22725535 -Li 3.26534212 1.50632600 9.73669382 -Li 4.45562918 5.56193201 1.24715161 -Li 5.27807475 2.16899552 4.22569290 -Li 6.80598931 6.73826263 1.95722870 -Li 5.80158483 5.14632944 10.91676615 -Li 5.14703939 3.31935116 -0.12370145 -Li 2.35419465 1.41002745 12.43423273 -Li 2.90094872 1.77098261 -0.31945552 -Li 7.84495500 3.98536866 9.31574899 -Li 4.47040005 5.83763539 8.83092110 -Li 3.66340213 3.27322806 2.07809141 -Li 7.36063051 4.50643436 0.72995378 -Li 3.27610944 5.43954305 3.63024203 -Li 5.79714620 2.37182512 10.06806878 -Li 5.95176617 5.24468861 4.04151844 -Li 8.49391326 6.02436830 11.42312761 10 -Lattice="5.53699 0.0 0.0 -1.0814367679712864 5.4303547560891285 0.0 -2.2277782137108333 -2.7151793252906655 8.179823914029535" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=33 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.08956350 1.20973055 6.74009657 -Li -0.88759171 -1.24697550 6.65191402 -Li 3.38258909 4.05076171 1.45754876 -Li 1.28514084 1.40999403 1.45792322 -Li -1.41200184 1.21874069 2.13033969 -Li 0.29853153 3.91900237 2.33425620 -Li -1.73659869 1.44080977 6.02355732 -Li 0.54177904 3.85506464 5.73451762 -Li -1.68090309 3.61711239 3.97481260 -Li 0.58259625 1.76426881 4.06074258 +Lattice="6.24109 0.0 0.0 -1.4003383433581016 6.08196160068617 0.0 -1.4003383433581016 -1.7593970185573813 5.821922280768825" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=30 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 0.72296297 5.07964366 3.87526473 +Li 4.96483630 3.10375233 2.80094169 +Li 2.12554853 1.22068642 5.93105185 +Li 5.12127550 -0.60164376 3.24619099 +Li -1.65385473 1.56827397 5.38748009 +Li 2.03501987 5.57980839 0.45239978 +Li 1.24578306 3.17143847 2.03901157 +Li 2.90573341 1.22647973 2.36328868 +Li 0.47715253 1.50504401 3.60338278 +Li 2.68344340 3.26423425 4.44822013 +12 +Lattice="4.13273 0.0 0.0 0.0 7.55415 0.0 0.0 -3.777074999999998 6.542085803998218" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 2.77586065 -2.77197237 5.74133998 +Li 0.12333875 0.21667783 1.29176209 +Li 1.50653357 2.59479624 6.04547726 +Li 4.15802259 4.74968948 1.26862898 +Li 1.37280934 3.82580842 3.32339149 +Li 2.66996089 2.41677532 1.76242466 +Li 1.94660538 6.15391666 2.32728740 +Li 3.39240669 2.52476820 4.21892117 +Li 0.60539299 2.52915485 -0.11513207 +Li 2.76377515 0.18005272 5.64739913 +Li -0.08911878 -1.07380763 3.91039824 +Li 1.24285773 1.10117448 3.37377012 14 -Lattice="3.23205 0.0 0.0 0.0 7.97605 0.0 0.0 0.0 12.81196" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.86843063 6.27011334 1.70817818 -Li 1.97106220 1.66869490 11.14513698 -Li 1.97668050 5.75687871 8.00244189 -Li 1.87301522 2.24957300 4.71599770 -Li 3.44274812 4.36732912 10.17946171 -Li 3.36232314 3.31610975 2.49143124 -Li 3.32774948 7.26418749 4.09253837 -Li 3.39597426 0.57738496 8.72351168 -Li 2.49950275 4.92664174 4.42071244 -Li 2.59151083 3.00043665 8.24697883 -Li 2.49377036 7.23375333 10.94044207 -Li 2.44816993 1.00977898 1.74808384 -Li 2.48405914 3.79205799 -0.13281860 -Li 2.48285890 8.04989666 6.42311683 +Lattice="4.72856 0.0 0.0 0.0 9.21895 0.0 0.0 -4.609474999999998 7.983844896218552" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=32 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 0.04837437 7.33966120 3.56925282 +Li 0.15100594 2.48381824 4.59265221 +Li 0.15662424 4.04444588 -0.18365162 +Li 2.41291422 6.05708851 3.05988279 +Li 2.38285444 3.28563769 3.56000521 +Li 2.30242946 4.14674728 1.17631608 +Li 3.77350355 5.06693892 5.31925966 +Li 3.84172833 2.14193309 1.78158470 +Li 3.80986768 6.49616771 0.77199124 +Li 2.75323193 8.77624024 1.53309742 +Li 2.65549147 3.63306303 6.86998072 +Li 2.60989104 1.62654017 -0.57183670 +Li 3.77407352 -0.19596747 5.18974493 +Li 0.23908516 9.29279666 0.01713683 +22 +Lattice="8.06212 0.0 0.0 -4.031059999999998 6.982000728358599 0.0 0.0 0.0 9.2813" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=33 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 2.69875546 3.25412764 0.27855432 +Li 5.68895301 3.03043428 0.19037177 +Li 4.06536842 0.73693982 0.16683803 +Li -0.21793528 2.82409209 7.94484351 +Li -1.38490030 5.59118034 7.81892470 +Li 1.62505785 5.20977682 8.02284122 +Li 4.15116588 5.29551815 9.31789911 +Li 6.59586056 0.59672699 9.02885941 +Li 1.17833526 0.96637030 9.05623487 +Li 2.52768053 2.03173936 7.04044788 +Li 4.53738791 3.96482779 7.06826753 +Li 4.89973841 1.19285272 6.94753289 +Li -1.16419368 6.74295756 2.56807125 +Li 2.59045030 4.61269452 2.71802668 +Li -1.39725017 2.45611935 2.55303766 +Li 1.20024311 2.16301741 2.38662604 +Li 5.34242778 4.59937471 2.31332221 +Li 5.47437709 -0.07045079 2.34208144 +Li 5.49871044 5.32813371 4.85616990 +Li 5.83598144 -0.27511153 5.03764617 +Li 0.78274940 2.03666701 4.82945816 +Li -0.11962107 4.73591997 1.84840346 18 -Lattice="8.26641 0.0 0.0 -2.82776950942477 7.767705831818531 0.0 -2.82776950942477 -3.8079195651436604 6.770302982515902" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=35 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 6.68568244 -1.14370802 1.27182451 -Li 0.21989245 2.20068467 0.64038540 -Li 6.35753063 1.05941497 -0.44001972 -Li 0.55824713 0.06520400 2.21735473 -Li -4.00094381 4.89833983 5.39075555 -Li 2.48705277 1.63440315 6.13792862 -Li -3.67954078 2.83588440 7.30994014 -Li 2.08430222 3.85499332 4.36390046 -Li 3.99681977 -0.36879057 5.39233901 -Li -0.13203687 -2.39795798 3.09758267 -Li 2.07866233 2.44030844 2.36742696 -Li 1.63704729 6.68502233 -0.62697362 -Li -1.41950070 4.14370209 1.13004601 -Li 2.80016377 6.37152704 3.66068777 -Li 0.46047316 1.67459528 4.25367410 -Li 0.79606818 -2.68904545 7.38090446 -Li 1.33979732 4.69749547 1.72498414 -Li 1.26692726 -0.98170542 5.13889487 -16 -Lattice="4.99226 0.0 0.0 0.0 7.4323 0.0 0.0 -1.0833532137236772 10.10773857552789" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=36 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.91602842 3.39854533 6.39513030 -Li 3.01865999 2.37148308 8.80783273 -Li 2.28382428 3.01331850 3.73042970 -Li 2.18015900 3.90770660 1.22991918 -Li 4.38235883 5.82108926 8.78937795 -Li 4.30193385 -0.30643021 6.23116286 -Li 0.54329499 0.19529913 1.29243371 -Li 0.61151977 6.56084671 3.76552563 -Li 3.07632629 1.45260462 0.36104993 -Li 3.16833436 5.38904717 4.54855063 -Li 1.80132478 5.09266225 9.63023957 -Li 1.75572434 0.98209024 5.40793421 -Li 4.56983816 1.73294862 2.90881523 -Li 4.56863793 5.03555442 2.02937228 -Li 0.43174337 4.38992079 6.91825254 -Li 0.37132377 1.34117514 8.20121534 +Lattice="7.7925 0.0 0.0 -3.8962499999999984 6.748502958990239 0.0 0.0 0.0 8.44043" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 0.04967258 2.68617739 1.45800700 +Li -1.40567570 5.37508470 1.36982445 +Li 1.71589879 5.47524553 1.34629071 +Li 2.39252732 1.30366116 1.34666517 +Li 5.47842374 1.15867288 1.22074636 +Li 3.84002242 3.94721602 1.42466288 +Li 5.36342822 1.20877188 4.23983581 +Li 2.31569330 1.35675237 3.95079611 +Li 3.84181017 4.05959342 3.97817158 +Li -1.52040927 5.33843954 4.06410156 +Li -0.06017222 2.88522962 4.09192121 +Li 1.45220954 5.48075520 3.97118657 +Li 0.02079402 2.50421227 6.66045473 +Li -1.53809385 5.47233994 6.81041016 +Li 1.54630749 5.36822298 6.64542113 +Li 2.26648561 1.30394580 6.89898556 +Li 5.48848414 1.17386560 6.82568173 +Li 3.85764943 3.98063147 6.85444096 +8 +Lattice="5.25989 0.0 0.0 2.3953445981367474 4.682816147178651 0.0 0.4182685990575827 0.25586086545295095 5.712566108280242" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=35 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 5.30400327 3.07683662 0.33837621 +Li 5.50583046 3.37490041 3.10647671 +Li 2.08132735 0.70825260 1.43908866 +Li 1.70153092 1.50638558 4.29574618 +Li 3.17692937 3.54718049 4.68254103 +Li 4.49873474 0.87511630 2.03017449 +Li 3.69781760 0.66297567 -0.51968999 +Li 2.62786238 3.14141160 2.04755336 +24 +Lattice="4.54628 0.0 0.0 0.0 10.02412 0.0 0.0 -5.012059999999997 8.681142570583669" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=36 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 1.30254617 6.08188655 0.24947839 +Li 1.40517774 6.79288502 5.16327383 +Li 1.41079604 2.20091013 3.26279807 +Li 1.18959987 3.47926904 0.95704784 +Li 1.15954010 7.20082545 2.37896634 +Li 1.07911512 4.01713260 5.15748837 +Li 3.31767737 5.99467532 1.96004080 +Li 3.38590215 5.39240375 4.26463742 +Li 3.35404150 3.52571563 2.34545504 +Li -0.96330465 -2.02426262 4.03258011 +Li -1.06104511 2.66180896 4.94787209 +Li -1.10664555 -0.43012790 8.22922948 +Li 1.34298459 -0.60637604 4.14890408 +Li 1.34178435 1.58303055 6.20199341 +Li 1.31053340 -1.12888524 6.74785367 +Li 3.55079290 -2.67539306 6.78306218 +Li 3.65713915 0.36766638 3.09780925 +Li 3.58426909 2.01766809 7.68070109 +Li 3.80864912 8.81432192 1.00997513 +Li 3.67462793 4.74930690 7.10338154 +Li 3.65763175 1.58023964 0.47078516 +Li 1.31278714 0.15967177 1.69253397 +Li 1.42520679 3.72488011 8.00676420 +Li 1.36789583 -3.66680645 7.98857823 20 -Lattice="7.5397 0.0 0.0 0.7517047627320198 7.502134099020491 0.0 0.7517047627320198 0.6801489125504727 7.471239087088727" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=37 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 6.91133737 1.47387104 0.31061371 -Li 1.21422435 6.76620622 1.43586872 -Li 2.32231150 0.92711298 6.58241375 -Li 5.09861073 4.31666420 2.21855953 -Li 3.16526361 4.56355446 3.96718806 -Li 4.78795886 2.57013100 4.39141946 -Li 3.53673999 6.52003404 2.43717730 -Li 3.20980638 3.32857867 6.28368884 -Li 6.93530134 2.55929853 2.61044602 -Li 8.14228756 4.86669759 3.32030739 -Li 4.51136775 7.87246622 4.60145654 -Li 5.60447999 4.10452400 7.11620298 -Li 1.22772009 2.36825412 4.64295058 -Li 5.10372770 0.77730862 2.13782339 -Li 2.66020109 4.81168113 0.36044982 -Li 8.26687798 7.68679090 4.08119440 -Li 5.50270052 7.65639317 7.37299793 -Li 8.48719918 4.57376287 7.19610533 -Li 8.10057462 7.32931164 6.52343440 -Li 6.25935181 5.72461931 5.29445428 +Lattice="3.71401 0.0 0.0 0.0 11.03706 0.0 0.0 -5.5185299999999975 9.558374343093078" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=37 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 3.58669064 4.64686188 7.47759689 +Li 3.68932221 9.58446790 1.79227215 +Li 3.69494051 2.36376192 0.28291302 +Li -0.08592188 2.88877009 4.65814299 +Li -0.11598165 -3.10301151 4.49164315 +Li -0.19640663 -0.12471313 9.77932348 +Li 1.61873040 8.23190386 0.34448440 +Li 1.68695517 1.51011904 2.06559281 +Li 1.65509453 6.69018181 7.03728783 +Li 1.87241776 7.36266195 2.69278896 +Li 1.77467730 4.34967998 1.76777633 +Li 1.72907687 5.05066652 4.94520559 +Li 3.58743865 0.18872254 3.68458104 +Li 3.58623841 -2.33106415 7.33366042 +Li 3.55498746 1.99010923 7.83497420 +Li 1.63758255 1.48725030 6.19002372 +Li 1.74392880 -1.19232278 5.22073796 +Li 1.67105875 -0.58498761 7.90527525 +Li 0.08094960 5.61165856 3.10220271 +Li 2.07117314 0.03312634 0.09755451 8 -Lattice="3.85956 0.0 0.0 1.1279225405206772 3.9234804516762134 0.0 0.9817504732680369 0.3421785992499419 9.981530052820226" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=38 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.46031548 1.29444852 6.87301579 -Li 1.80503450 -0.08092970 1.83379870 -Li 2.65880420 0.78376984 4.29132197 -Li 1.05062551 2.21410536 0.57422030 -Li 2.95034067 0.50002889 -0.60229647 -Li 1.71638757 2.99857231 5.59510862 -Li 0.48025837 2.13453650 3.43358853 -Li 3.08346028 3.52644379 8.18454676 +Lattice="5.46784 0.0 0.0 -2.7339199999999986 4.735288343828705 0.0 0.0 0.0 6.33287" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=38 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 0.09154140 4.73865575 4.63334624 +Li 1.51321884 2.29937145 4.54516369 +Li -1.24486373 2.47205073 4.52162994 +Li 2.74630602 -0.06353560 1.71771964 +Li 1.39720038 2.22117353 1.59180084 +Li 4.08047626 2.23869798 1.79571735 +Li -0.09080241 -0.14123037 4.92148679 +Li -0.02257763 0.00675282 1.41547326 8 -Lattice="4.3199 0.0 0.0 0.0 6.04927 0.0 0.0 -3.0246349999999986 5.238821494351092" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=39 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.09272743 2.86109579 3.42415999 -Li 0.19535900 1.67907548 0.78664641 -Li 0.20097729 4.57323543 1.02242281 -Li 2.25726202 1.42551519 4.12287827 -Li 2.22720224 -0.34104080 1.70693857 -Li 2.14677726 -1.42342729 4.46018612 -Li -0.04775072 -0.14123067 3.63911271 -Li 2.18042406 3.03138812 1.60379884 +Lattice="4.23786 0.0 0.0 0.3085952545720837 5.887227612803466 0.0 0.3795869073077272 1.0081868967591898 6.672060379066097" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=39 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 0.86329966 4.73189444 3.53922361 +Li -0.36528025 3.74863604 -0.67451872 +Li 1.62030323 2.01564217 3.30195649 +Li 3.48715784 1.78109233 5.25394464 +Li 1.62555948 2.20760056 0.13300051 +Li 2.97098498 0.16880929 1.94632474 +Li 1.06986339 5.55170568 0.38082092 +Li 3.56000261 2.99566676 1.90039865 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_1.narrow.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_1.narrow.xyz index b23cc127..46966d90 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_1.narrow.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_1.narrow.xyz @@ -1,180 +1,182 @@ +6 +Lattice="4.30957 0.0 0.0 -2.154784999999999 3.7321970993873035 0.0 0.0 0.0 5.85347" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=0 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 1.12344366 2.59436166 3.78896656 +Li -0.48855528 3.33460176 5.65194048 +Li -0.27499269 1.57493248 1.72609321 +Cu 1.77604472 1.94463684 0.55838842 +Cu 1.74863382 0.30429543 2.38362608 +Cu 2.96189995 1.14431192 4.53869907 20 -Lattice="5.15903 0.0 0.0 -2.007542775679747 4.752405974316172 0.0 -1.4864555842157532 -2.241557682502196 13.191393133106493" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=0 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -1.92459961 2.93448365 8.00311971 -Li -1.66684747 3.15881475 5.22962858 -Li -0.58756948 0.34262353 3.34909758 -Li 1.18426952 3.04777686 9.74877514 -Li 2.99972723 0.06541187 7.72647749 -Li 2.53017252 -0.43134631 5.32384859 -Li 3.11360027 2.41409800 2.77695637 -Li 0.53546638 -1.42859681 10.41852682 -Li -0.93030715 -1.07725410 12.70715243 -Li 2.36433814 3.68112934 0.33997197 -Cu 3.44258628 2.18950638 -0.99228058 -Cu 1.07598927 -1.41350271 14.06023962 -Cu 0.24610827 2.67029203 1.29292563 -Cu -0.86798769 1.26187194 11.78278572 -Cu 0.47394690 2.56328729 7.13738883 -Cu -0.60701616 1.00836614 6.01186433 -Cu 1.99970439 0.58530973 10.16175204 -Cu 1.68971582 0.33634959 3.12321712 -Cu 0.04946887 0.99828505 8.95263105 -Cu 0.77942640 2.24115321 4.25239484 -12 -Lattice="4.92515 0.0 0.0 0.0 6.82542 0.0 0.0 -3.412709999999999 5.910987111498384" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=1 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.51848609 2.32621694 1.41789665 -Li 4.26283416 3.39111603 3.18447251 -Li 0.98501896 4.56029874 1.30302567 -Li 2.51059133 -0.04452041 2.65652793 -Li 0.83881505 0.87951724 4.38852222 -Li 4.04182357 -1.17394974 4.58928404 -Cu 4.78624168 -0.26145810 2.23699493 -Cu 1.57103296 -1.53547779 4.82741753 -Cu 3.18088931 1.67355059 4.64655246 -Cu 0.08567571 1.81041552 0.91192539 -Cu 3.27136875 5.26039615 1.14798557 -Cu 1.58405132 3.37473677 3.69847270 -12 -Lattice="5.24129 0.0 0.0 -2.620644999999999 4.539090288601341 0.0 0.0 0.0 8.22997" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.53175859 0.01153619 1.10734228 -Li 1.05386855 1.48741769 1.01915973 -Li 3.63620276 3.07963857 0.99562598 -Li 4.39397992 1.46449126 7.14082360 -Li 1.78720423 2.81156707 7.01490479 -Li 1.70297355 -0.07592049 7.21882131 -Cu -1.81636296 2.90749864 5.54345988 -Cu 0.85983442 4.51585788 5.25442018 -Cu 0.78871023 1.53143876 5.28179565 -Cu -0.84484225 4.44904119 2.80390562 -Cu -0.90331916 1.70557432 2.83172527 -Cu 1.61978946 3.13098351 2.71099063 -12 -Lattice="3.94835 0.0 0.0 0.0 7.44895 0.0 0.0 -3.724474999999998 6.450979931520095" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=3 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.44696384 -1.22514451 3.73106654 -Li 1.23347888 0.03287563 5.64344963 -Li 3.87133024 1.23177058 3.52185142 -Li 2.51938937 0.46411168 1.21519741 -Li 1.17321306 4.37064546 5.20553730 -Li -0.22332845 5.99971495 -0.15739480 -Cu 3.19982908 3.60384843 4.00198013 -Cu 1.95193732 5.19757597 1.13746411 -Cu 0.60396015 2.24861531 1.20052639 -Cu 3.09473535 -1.48662048 6.03886491 -Cu 1.68087796 2.42910296 4.65104733 -Cu 0.31916099 -0.73506404 2.05944416 -22 -Lattice="4.45365 0.0 0.0 -1.4560352275279147 9.097407949097246 0.0 -1.4560352275279147 -2.671264871392829 8.696388640071257" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=4 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -1.32559983 4.86429932 4.85819044 -Li 3.06915377 3.25296340 2.60239128 -Li 0.42605049 2.88195268 0.62687919 -Li 1.32770634 6.55936878 5.77040660 -Li 0.34921448 7.93708963 2.12792390 -Li 1.16033254 6.51258901 0.28223206 -Li 0.38701344 1.02694686 7.64693919 -Li 1.04118607 -0.39384635 5.23490144 -Li -0.39705681 1.74473934 4.37717934 -Li 1.92176789 2.58087236 5.69092808 -Li 0.71061911 5.52750765 2.77347918 -Cu -0.95412259 6.35036465 7.27551429 -Cu 2.41081740 0.99916843 0.39961083 -Cu -1.56117868 6.82751216 3.17047518 -Cu 3.11087952 5.36476903 1.16666434 -Cu 3.21859781 -0.66259663 4.36748270 -Cu -1.71464086 1.99489800 8.06677228 -Cu 3.97134854 -0.02780036 1.82771027 -Cu -2.36517727 4.84231214 8.05562495 -Cu 0.30107037 4.44505594 6.65668390 -Cu 1.16167051 1.43304971 2.44235401 -Cu -1.57565589 -2.01396047 8.40634268 -12 -Lattice="4.45543 0.0 0.0 -0.9387776713725269 5.514442054472272 0.0 0.0 0.0 8.06414" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.75416826 2.65883394 4.60251688 -Li 3.38741100 5.40646606 3.50297828 -Li -0.03554503 4.63099599 0.15167717 -Li 0.33017853 1.75068972 7.81894242 -Li 1.50090122 3.90619855 4.91037759 -Li 1.88986508 1.23902243 3.01269536 -Cu 2.67809481 2.90150200 7.09168207 -Cu 3.21570842 0.29226416 0.97654799 -Cu 1.11268978 1.31285902 5.29055738 -Cu 0.73530902 3.99892392 2.62931389 -Cu 3.42785196 0.84206073 5.99914056 -Cu 2.91286270 3.49630843 1.94156535 -22 -Lattice="6.2444 0.0 0.0 -3.1221999999999985 5.407809031391549 0.0 0.0 0.0 10.51923" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=6 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.75274035 1.14373240 7.39556133 -Li 3.42544387 3.33071332 7.30737878 -Li 4.54831146 0.97286502 7.28384504 -Li 3.02551512 3.30778689 3.14186455 -Li 1.87820604 0.70479352 3.01594574 -Li 4.48510232 1.05627572 3.21986225 -Li 4.38137474 2.44078267 0.14656488 -Li 1.74964460 2.58876586 -0.14247482 -Li 3.06776142 0.25487575 -0.11509936 -Li 0.03756949 3.54514233 6.58028900 -Li -0.06017097 3.79043402 3.90842191 -Cu -0.25571725 2.26480620 8.53748883 -Cu -1.13619472 4.25042334 8.52675459 -Cu 1.32671429 4.26052212 8.67671003 -Cu 1.14551687 4.41627999 1.71180460 -Cu -1.37901196 4.14061158 1.96536903 -Cu 0.18430861 2.00624769 1.89206520 -Cu -1.86191299 2.48477095 5.32078263 -Cu 1.92650409 2.64559116 5.17569325 -Cu -0.03092155 5.74381865 5.35716951 -Cu 6.19648258 -0.01856590 9.25863218 -Cu -0.11962066 0.08125258 1.28558833 +Lattice="3.18792 0.0 0.0 1.4958854335109109 9.242539578812194 0.0 1.5755724240193962 2.457735743714062 11.320244535682077" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=1 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 3.53967592 5.43036384 2.59821694 +Li 3.64234607 8.54098727 4.68365039 +Li 3.18792560 0.35269197 -0.11302371 +Li 0.52254605 2.85169715 -0.26265833 +Li 3.57947936 4.07962837 5.00835963 +Li 2.47667506 2.17808617 8.85870011 +Li 1.97144643 4.87855015 0.42797144 +Li 3.61005865 6.34422228 9.01166583 +Li 1.84161201 6.40657701 4.37903093 +Li 3.34964151 7.10860878 -0.80187229 +Cu 5.26286110 5.70160150 6.82086130 +Cu 1.79028599 3.60918328 2.59389814 +Cu 4.73321931 9.85825014 2.91255924 +Cu 4.14655063 4.16507610 8.19142201 +Cu 3.13753178 1.17128370 5.73542039 +Cu 1.45273724 7.19418967 1.40257755 +Cu 1.65778123 1.38482886 1.58504899 +Cu 1.58283195 1.82136979 4.36833615 +Cu 3.22174764 8.70041208 2.15126280 +Cu 5.16555756 9.47451627 8.17115971 +24 +Lattice="5.17301 0.0 0.0 0.0 8.03018 0.0 0.0 0.0 9.80653" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li -0.47656855 5.33720848 0.24566011 +Li 2.21256802 2.65572975 9.60222505 +Li 2.21818632 5.42777838 9.57869131 +Li -0.47198396 2.63280332 0.13431828 +Li 0.80038465 1.13667745 1.91412206 +Li 3.30646467 6.60089142 7.75134089 +Li 3.27189102 1.18677510 7.86648104 +Li 0.75361079 6.70892735 1.94413902 +Li 3.65443919 6.70796928 4.40281707 +Li 1.15994226 1.27323911 5.25944420 +Li 1.06220180 6.88210484 5.28726385 +Li 3.60310637 1.41555747 4.39583206 +Cu 3.18809587 0.94320797 1.31048491 +Cu 0.60039064 6.96485167 8.38036332 +Cu 0.56913969 1.10906462 8.21537429 +Cu 3.09522509 6.84494114 1.54901573 +Cu 1.53775182 4.97491994 7.23171647 +Cu 4.05138677 2.81126384 2.66838955 +Cu 4.19299495 5.24435197 2.52330017 +Cu 1.47246876 2.91208239 7.29686259 +Cu 4.54964074 2.86172476 6.12855253 +Cu 1.89143250 5.23114192 3.70296798 +Cu 2.00385215 2.98064395 3.60350758 +Cu 4.53304618 5.18602890 6.39298968 +18 +Lattice="4.43595 0.0 0.0 -0.5096632751572275 7.144333863003324 0.0 0.0 0.0 9.58843" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=3 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 2.32795963 4.98056376 4.36512314 +Li 1.80030149 2.12652834 4.27694059 +Li 0.84593254 2.22702579 1.72988548 +Li 3.29253147 4.94770978 1.73025995 +Li 0.66228414 2.36832748 8.52451147 +Li 3.23197006 4.48339525 8.72842798 +Li 0.65381534 6.05769736 7.79300029 +Li 3.15909135 0.95215895 7.50396059 +Li 1.90870509 3.58325919 6.45851539 +Cu 1.15359170 4.62160597 9.90362142 +Cu 2.75009417 2.64789185 9.93144107 +Cu 0.85805497 1.36263057 6.42007458 +Cu 2.98334702 5.66799077 6.40934034 +Cu 0.58321490 6.77910048 1.32502457 +Cu 3.35119312 0.40896967 1.16003554 +Cu -0.70979057 0.91092322 3.63426022 +Cu 4.59845470 6.01104275 3.56095639 +Cu -0.29333987 3.50447473 5.48133260 20 -Lattice="7.53387 0.0 0.0 3.5904404840661153 6.623287273497888 0.0 3.5904404840661153 2.137707213263121 6.268823029695598" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=7 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 5.45201750 4.59380224 3.69521980 -Li 6.77764301 4.23690547 1.22169492 -Li 7.06077700 2.47982216 3.14234010 -Li 6.81103075 1.02106306 0.80083461 -Li 4.18268667 2.36375250 4.69474341 -Li 4.17185652 5.29240926 0.76819825 -Li 8.90280049 2.33715018 5.04257396 -Li 6.44236301 6.81142186 4.64283500 -Li 9.00880047 5.32803147 0.65042612 -Li 4.56499261 2.63551191 1.89961708 -Cu 3.77584611 0.90622737 0.55614549 -Cu 2.35622746 1.58746708 2.56465420 -Cu 2.51749363 2.81403860 0.36965953 -Cu 11.23744916 5.11934381 5.68246277 -Cu 9.77019244 7.73893430 5.08190276 -Cu 11.41977638 6.48433159 3.05266587 -Cu 7.58635243 4.34862767 5.13955207 -Cu 7.53859295 6.21296561 2.65565419 -Cu 9.23568809 3.73266534 2.55048280 -Cu 9.24498555 5.55589519 4.04930458 -14 -Lattice="6.33604 0.0 0.0 -0.9492244631037287 6.2645331669842275 0.0 -2.693407644807051 -3.1322664397051825 5.76066524786778" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.20988418 -1.48714836 4.47542623 -Li 1.86479877 -0.25185808 1.32659417 -Li -0.32449834 1.73568868 1.30306043 -Li -1.87588102 2.85748214 4.36408440 -Li -1.29186713 -1.72182828 2.28168123 -Li 1.32111514 1.50048261 3.33791697 -Li 4.71372907 5.44614247 0.14656488 -Cu 3.40724799 1.91151487 1.76919503 -Cu -1.37841483 0.55530237 3.73389604 -Cu 0.77398770 -1.28756835 3.81982602 -Cu 1.30926051 3.86170447 1.91032013 -Cu 3.52280924 0.72347958 -0.12208436 -Cu 0.11126436 3.48772633 -0.13281860 -Cu 2.99494770 3.53389178 0.01713683 +Lattice="5.33854 0.0 0.0 -2.6692682141963657 6.290465225846253 0.0 0.0 -1.8677262901368215 9.82041807193725" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=4 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 2.27738291 1.33746522 0.53610866 +Li 3.26313231 0.39401317 5.35813514 +Li -1.64355300 4.77626677 0.47094507 +Li 1.85573301 3.71931838 5.38152857 +Li 0.65238086 2.06729094 7.16406464 +Li -0.68441132 3.09119900 2.45777212 +Li 1.33222925 3.91452252 9.33473658 +Li -1.44560599 4.99636886 4.13548785 +Li -0.13896150 1.94547423 4.63749786 +Li 0.12209464 0.94045496 9.63363688 +Cu 0.27225305 5.65193719 1.56911582 +Cu -0.43819153 4.61510072 6.35859022 +Cu -1.50136110 4.24663734 8.31411089 +Cu 1.54193702 5.45031416 3.55385728 +Cu 4.69254403 0.04803769 7.17204781 +Cu 0.56244756 0.96594733 2.51540320 +Cu 2.71909603 2.13419092 3.62955585 +Cu 2.61529927 1.30893959 8.56852412 +Cu 1.88758363 3.75201929 1.88171054 +Cu 3.52313791 2.75815448 6.97339584 +24 +Lattice="4.50638 0.0 0.0 -1.156537341779197 7.587886968548642 0.0 0.0 0.0 11.50809" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 1.26258479 3.25323695 4.54029843 +Li 0.61431095 0.50346477 4.45211588 +Li 2.29485057 4.39756706 6.98561299 +Li 2.94209070 7.01466509 6.98598745 +Li 3.39497372 3.03189634 2.63450399 +Li 2.75429508 0.46943601 2.83842051 +Li -0.11173724 4.22343224 8.84765910 +Li 0.51674119 7.02392066 8.55861941 +Li -0.34356580 2.65191746 6.51490348 +Li 2.00161866 1.09305441 6.60083346 +Li 3.57879953 5.13228959 4.87673744 +Li 1.28002270 6.51702318 4.75600280 +Cu 0.07418261 0.64526028 10.02211335 +Cu 1.64131120 3.02656285 10.17206878 +Cu 3.28498158 6.71654930 1.20530585 +Cu 1.65623316 4.58910690 1.45887027 +Cu 2.33190063 0.63663791 10.72700993 +Cu -0.66112570 2.91330936 10.75576916 +Cu 1.15540381 6.86807305 0.72956672 +Cu 3.94153889 4.64001176 0.91104298 +Cu 3.58597216 5.92676663 10.37098206 +Cu 1.27125374 5.51775051 10.61723956 +Cu -0.29124794 1.74290773 1.06263805 +Cu 1.89445628 2.18752860 1.18027810 +18 +Lattice="6.88847 0.0 0.0 2.4198508977496447 6.4494449818228725 0.0 2.4198508977496447 1.676639149067589 6.227697948469735" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=6 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 5.28517072 4.93159342 4.39548821 +Li 7.11048445 2.95774324 3.62612940 +Li 6.62733189 5.08123848 1.88295326 +Li 8.03850466 7.07244378 3.65599523 +Li 7.90908246 5.37798971 5.73898982 +Li 9.41364003 4.76721827 3.87246954 +Li 8.84534405 5.84714101 1.58949011 +Li 5.87867220 7.33703197 5.26489020 +Li 8.69145359 3.03256592 5.55741427 +Cu 4.82260112 6.78204854 2.09062255 +Cu 5.20257124 3.32138823 6.05444010 +Cu 7.98120466 2.66898315 1.33194547 +Cu 4.65064867 1.28251669 1.14360289 +Cu 3.15991693 3.84054109 1.11296007 +Cu 2.99907960 2.19427873 3.20445720 +Cu 3.61397279 7.11213323 4.22611101 +Cu 6.79664423 1.22333433 5.87332458 +Cu 7.95831331 4.15447943 -0.10575896 +6 +Lattice="4.34639 0.0 0.0 0.0 4.95653 0.0 0.0 -2.478264999999999 4.292480894619684" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=7 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 1.54642600 1.22269447 3.92704100 +Li 4.54665062 0.22488501 1.26707261 +Li 3.10347239 -1.40807778 3.38525590 +Cu 0.82693462 2.99143889 2.24573931 +Cu 3.69446788 2.75324732 0.34303775 +Cu 2.16524638 1.35115589 1.51606381 14 -Lattice="5.50293 0.0 0.0 -2.7514649999999987 4.765677175247501 0.0 0.0 0.0 8.84092" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=9 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.20113971 1.39383356 1.41274481 -Li 3.86042925 0.26995594 1.32456226 -Li 3.55272090 3.14138986 1.30102852 -Li 2.16238584 3.01830462 7.44637107 -Li 4.37565738 1.21633196 7.32045226 -Li 1.73857443 0.19208816 7.52436878 -Li -0.09080241 -0.14123037 4.56702488 -Cu 1.88139735 2.66094192 3.24194341 -Cu 2.19790905 0.33288841 3.26931887 -Cu 4.13564249 1.72962805 3.35524885 -Cu 1.34468665 1.97491974 5.45515205 -Cu 3.49318392 2.73644359 5.33441741 -Cu 3.27146904 0.12582914 5.32368317 -Cu 0.01968585 3.25096493 8.85805683 +Lattice="6.15094 0.0 0.0 -3.075469999999999 5.326870297153856 0.0 0.0 0.0 6.67538" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li -0.43433160 1.68581009 1.22291391 +Li -1.20923772 4.87279561 1.13473136 +Li 2.00346408 4.13463714 1.11119761 +Li 5.39946346 1.63460542 5.10627901 +Li 1.88280547 -0.33401677 4.98036020 +Li 1.96636455 3.68732874 5.18427672 +Li -0.09080241 -0.14123037 3.34617397 +Cu 1.72068488 1.83377878 6.56043578 +Cu 3.73165198 2.91473996 6.58781124 +Cu 3.73462796 0.53613224 6.67374123 +Cu 0.55389951 5.82891106 3.50029228 +Cu 1.39929749 2.05548279 3.37955764 +Cu -2.09825148 2.84086150 3.36882340 +Cu 0.01968582 3.62509370 2.78376943 +12 +Lattice="5.4648 0.0 0.0 -2.732399999999999 4.7326556266012005 0.0 0.0 0.0 7.07704" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=9 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 4.32524186 1.34229048 6.13570783 +Li 2.30488634 3.00127835 6.04752528 +Li 1.92696830 0.42858802 6.02399154 +Li -1.48891444 3.33019694 0.95952805 +Li 0.60401287 1.51663391 0.83360924 +Li 0.90712422 4.27952796 1.03752576 +Cu 0.51996031 1.78939166 4.58043588 +Cu 0.73247329 4.30303346 4.29139619 +Cu -1.42025191 3.24950085 4.31877165 +Cu 2.15920709 2.74196973 2.61399962 +Cu 1.91717842 0.62160280 2.64181927 +Cu 3.99244255 1.57650153 2.52108463 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_1.wide.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_1.wide.xyz index 03e0277b..3aec8d7e 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_1.wide.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_1.wide.xyz @@ -1,174 +1,196 @@ -12 -Lattice="4.35339 0.0 0.0 0.9595956197077354 7.147552355109946 0.0 0.9744347367575773 0.9071654733799043 7.1491425325144835" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=10 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 4.69485417 6.36570468 0.95171936 -Li 1.79454059 1.65177138 6.23877833 -Li 5.72654308 6.32947698 5.23582207 -Li 0.77305457 1.75564255 1.81980005 -Li 3.41612540 5.08714113 3.84430399 -Li 2.83926243 2.67496556 3.16377149 -Cu 2.37768512 6.44783782 2.24515563 -Cu 3.79635520 1.47240246 4.90807696 -Cu 4.75117652 4.94973457 7.36422132 -Cu 1.51937537 3.05601165 -0.35934752 -Cu 3.33175098 6.64749556 6.49306576 -Cu 2.78972762 1.67470458 0.53264269 -12 -Lattice="3.57099 0.0 0.0 0.0 8.06387 0.0 0.0 -4.031934999999998 6.983516272815223" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.97431972 2.67377395 4.82549265 -Li 0.69629153 -1.45818828 6.90727088 -Li 1.89223971 -1.17608397 2.22867673 -Li 1.19340967 0.94174358 3.61251300 -Li 2.35367977 0.17770289 5.83718851 -Li 3.46358468 -1.45839937 4.32969101 -Cu 0.04388891 2.75580524 2.54168469 -Cu 1.30244357 4.54787081 1.16887101 -Cu 2.46091280 4.66874486 3.16195057 -Cu 1.17251184 2.59840215 6.48543870 -Cu 2.26510126 -2.75388628 6.02716162 -Cu -0.16115929 0.36290257 1.30182876 +24 +Lattice="6.2574 0.0 0.0 -3.1286999999999985 5.419067361640747 0.0 0.0 0.0 12.66028" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=10 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 4.11459797 3.89155019 0.67985210 +Li 0.99508435 1.54422602 4.81176246 +Li 4.63631336 0.02279286 9.00832290 +Li -0.88197055 1.46734898 0.56851027 +Li 2.31011487 3.66009798 4.66268437 +Li -1.40592084 5.37173486 9.08669507 +Li 3.72031337 1.02359057 5.36375359 +Li 3.32049996 2.72486543 9.29480807 +Li 2.17746837 1.54722607 0.88199644 +Li -0.64484597 4.19418255 5.18801934 +Li -0.27454825 2.88618257 9.43593317 +Li 0.79102227 3.96518804 0.87501144 +Cu 2.54018850 1.87223576 7.02479223 +Cu 3.22631891 1.22152492 11.39484058 +Cu 3.64860024 2.17307595 2.78966573 +Cu 0.53741344 3.30480071 7.26332306 +Cu -0.04357096 4.09508508 11.41011214 +Cu -0.56997330 3.14818884 2.99868555 +Cu -2.00481193 4.98256987 3.16760277 +Cu -0.08264616 1.18196754 7.56917194 +Cu 2.11171937 4.78128577 11.58107811 +Cu 5.11699122 0.61087809 3.38714852 +Cu 3.17322391 4.37057945 7.50778103 +Cu 0.90455123 0.65535525 11.84551527 +14 +Lattice="5.69177 0.0 0.0 -2.8458849999999987 4.929217412498154 0.0 0.0 0.0 9.5306" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 2.54615089 3.15126203 7.40737373 +Li 1.85478624 0.55605508 7.31919118 +Li 4.49661355 1.26140201 7.29565744 +Li -1.28124924 4.04387108 3.20735209 +Li -0.00439439 1.53620149 3.08143328 +Li 1.30786711 3.93940934 3.28534980 +Li -0.09080241 -0.14123037 5.47529775 +Cu 2.35755666 0.40544468 1.11176644 +Cu 4.10198730 1.87300309 1.13914190 +Cu 2.03866494 2.60855085 1.22507188 +Cu 0.40509795 1.43047038 0.30037668 +Cu 1.42906791 4.79178506 0.17964204 +Cu -1.97922126 3.70769468 0.16890780 +Cu 0.01968584 3.35999176 7.41339994 +22 +Lattice="5.78676 0.0 0.0 2.018656927972532 6.345264193400342 0.0 2.690511096437803 0.7672716645185051 9.477062193574127" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=12 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 7.33408975 1.29576705 6.34024062 +Li 2.20296285 2.14155475 0.33707195 +Li 1.54388075 2.21688821 2.93029345 +Li 5.76560788 0.37207691 0.57681586 +Li 4.67675259 0.70510275 5.66420432 +Li 7.21780383 6.50747104 3.31193066 +Li 5.86963729 5.79543141 8.23957985 +Li 3.12528530 2.92540749 4.72667673 +Li 9.05974435 5.53323110 8.40825195 +Li 7.71811076 4.73170313 6.32598268 +Li 3.45452000 4.47447563 1.15534183 +Cu 5.20543854 3.99605165 6.21778783 +Cu 6.57758143 4.13363804 3.88315284 +Cu 5.43124181 5.98646317 1.03451936 +Cu 4.84366159 3.04478374 2.90188442 +Cu 3.95611911 5.40603495 5.31538125 +Cu 1.97661648 -0.47126911 2.90647914 +Cu 5.40801932 2.82661982 0.46150053 +Cu 3.65636100 3.28387676 7.56442093 +Cu 7.76157925 7.66183194 8.36509906 +Cu 6.57698002 3.39925573 8.05089684 +Cu 6.73155941 4.31526675 1.78535308 20 -Lattice="4.53514 0.0 0.0 0.0 8.39465 0.0 -0.1746990203585745 0.0 9.703267474303992" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=12 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.35239949 2.83354567 2.32657042 -Li 3.45503106 5.52386256 2.23838787 -Li 1.12189257 5.62406167 5.09949970 -Li 1.01822729 2.80099004 5.09987417 -Li 3.31234613 6.85337075 4.33590245 -Li 3.23192115 1.24866811 4.53981897 -Li 2.71383052 5.40605509 8.95282058 -Li 2.78205530 2.85411736 8.66378089 -Li 0.86729044 1.36108210 2.78500643 -Li 0.95929851 6.98459629 2.87093642 -Cu 3.09207364 5.53252837 6.33734178 -Cu 3.04647321 3.12960394 6.21660713 -Cu 5.43252325 5.15145022 0.80138676 -Cu 5.43132301 3.12107942 0.95134219 -Cu 0.60326563 3.01721054 7.46599419 -Cu 0.54284604 5.30126521 7.71955862 -Cu 0.17339669 7.06835365 -0.16012384 -Cu 0.10052664 1.08230014 -0.13136460 -Cu 2.32816526 1.24308677 0.69223970 -Cu 2.19414407 7.27781758 0.87371597 -16 -Lattice="6.27629 0.0 0.0 0.0 6.27629 0.0 0.0 0.0 6.90701" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.53531630 1.49083125 0.75558244 -Li 5.94294810 4.74821698 4.12090489 -Li 4.92955360 0.56238836 2.37061865 -Li 1.55891368 5.74430335 5.82449811 -Li 1.81113633 3.70604095 1.38390001 -Li 4.43312115 2.27763792 5.04132152 -Li 2.28811862 1.64570973 3.42970917 -Li 3.87479134 4.49610272 6.59417447 -Cu 2.10130479 1.93901980 5.67113845 -Cu 4.15811674 4.28829859 2.30356343 -Cu 4.28819180 2.34097088 0.60463058 -Cu 1.82215645 4.20280143 3.93740094 -Cu -0.18005409 5.02496231 0.68282054 -Cu 6.49691657 1.12920733 4.28628097 -Cu 1.04379585 -0.23105081 2.39453944 -Cu 5.14894491 6.43116657 6.10160886 +Lattice="6.81001 0.0 0.0 0.21448375513438198 6.806631539820813 0.0 0.21448375513438198 0.20783161653603888 6.803457866265615" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 4.62211451 3.51406502 0.80260930 +Li 3.82245500 0.85023274 4.41104068 +Li 1.14672872 4.62029778 3.45677009 +Li 5.16570740 2.82106071 3.25594794 +Li 3.05116321 3.26288963 4.74293577 +Li 3.49161068 4.90090938 2.79665208 +Li 6.23885748 1.15431605 1.62282611 +Li 1.47168102 1.67425187 6.09523471 +Li 1.65929575 6.28989240 1.13476729 +Li 5.39806595 5.13417836 5.00882247 +Cu 5.82710980 6.23928188 2.74910868 +Cu 6.13070159 3.00527971 5.48496434 +Cu 3.13888145 5.59598445 5.83443102 +Cu 0.88657564 6.06362595 5.55641629 +Cu 6.00254592 5.52728236 0.36050625 +Cu 5.67206789 0.64025510 5.92356403 +Cu 3.93879963 0.06206208 0.65654061 +Cu 0.32271131 0.67507755 3.93528786 +Cu 0.85687795 3.97575148 0.13527614 +Cu 1.90698055 1.91092479 1.91886604 +12 +Lattice="3.5377 0.0 0.0 0.8375748943613336 5.879480320737165 0.0 1.343388755839887 2.2125083282195175 9.334207365960019" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=14 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 4.54418743 6.51670378 2.63839931 +Li 2.97092115 4.39796371 2.36884378 +Li 3.18310845 3.40524256 5.30384960 +Li 3.40314984 4.35127157 7.89389722 +Li 1.06738189 3.83393593 0.17692027 +Li 1.52387644 5.94829442 6.77508806 +Cu 1.66005956 6.27752090 0.35220587 +Cu 1.23242832 4.76704594 4.17107523 +Cu 1.20226223 2.53464522 3.66264478 +Cu 2.84998486 2.30855745 0.93615848 +Cu 4.73388467 2.79205602 6.96208845 +Cu 2.91853719 6.26125241 4.58492679 14 -Lattice="3.27582 0.0 0.0 -0.7642021575050175 7.883366283819666 0.0 -0.05037475943684359 -1.6541027236651358 10.315005337433194" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=14 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.60177315 6.60913950 3.71640555 -Li -0.21831123 4.34431496 6.36111972 -Li 0.76464869 -0.72433327 9.85841087 -Li 1.46985611 5.72157945 8.10160664 -Li 0.71429619 2.73719840 2.21583114 -Li 1.28591798 6.58310720 1.27016507 -Li 2.26174094 4.10472825 0.81696286 -Cu -0.26690633 4.57974988 9.49263964 -Cu 0.85974357 6.71129366 5.42366344 -Cu -0.19672239 1.86596659 6.87506083 -Cu 0.89435159 1.74230040 9.15020966 -Cu 1.10587949 1.45885686 5.07982646 -Cu 1.46659422 0.03589093 7.20420859 -Cu 2.34298644 1.35606200 1.47156805 -18 -Lattice="4.35752 0.0 0.0 -0.36757090979786694 4.56403249795292 0.0 -1.8413237443751251 -1.846306155935779 11.760001770040429" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=15 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.13022005 2.38999573 1.92915485 -Li 1.09645537 0.28985085 9.00470909 -Li 1.06291572 0.20688656 3.38704717 -Li -1.21725820 1.85920342 8.96662872 -Li -1.20594873 -0.57240148 7.43651513 -Li 0.54707066 2.57571170 10.77970532 -Li -1.67708393 4.03235909 10.56974139 -Li 0.91650398 -0.51586917 5.90933969 -Li 1.82952248 1.86265663 5.14363475 -Cu 2.81707635 1.74182033 11.46176238 -Cu -0.36439443 1.78769519 6.41516244 -Cu 0.86265551 0.49265799 11.60634650 -Cu 0.92586544 2.41334686 7.93346187 -Cu -0.27506595 2.57694972 4.31724380 -Cu 1.24019241 5.17190579 0.92979438 -Cu 3.71493616 0.00433951 1.53163713 -Cu 2.29288612 2.77453021 2.98415591 -Cu -1.32534341 -0.34795588 4.83287772 -10 -Lattice="4.05991 0.0 0.0 1.6217922405329375 3.924175727276641 0.0 0.8538117585692074 0.645028479621907 8.908472340502922" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=16 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.37898555 4.42188387 1.85452014 -Li 3.35850285 0.11007857 7.09530735 -Li 5.44340674 0.90359682 5.40061280 -Li 1.30428454 3.69600909 3.41433913 -Li 3.29195323 2.09327408 4.28174439 -Cu 3.31425383 -0.88890479 0.50012352 -Cu 3.07422901 5.21559551 8.58633843 -Cu 2.71102383 2.57610226 6.70244968 -Cu 3.74747427 2.01094702 1.94844849 -Cu 2.87842092 1.90202399 -0.02916937 -16 -Lattice="2.97545 0.0 0.0 0.0 9.14172 0.0 0.0 0.0 11.20703" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=17 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.79351011 8.00130639 3.89915891 -Li 0.89614168 1.10317184 7.34922625 -Li 2.38953259 8.09187630 7.32569251 -Li 2.28586731 1.08024541 3.78781708 -Li 0.76808253 5.50611915 1.59663316 -Li 0.68765755 3.34298971 9.46932979 -Li 2.14076129 5.55621681 9.58446993 -Li 2.20898607 3.45102564 1.62665013 -Cu 1.39444937 5.73129592 6.64869179 -Cu 1.48645744 3.36145247 4.41406948 -Cu 1.46639170 5.90543148 4.44188913 -Cu 1.42079127 3.50377083 6.64170678 -Cu 3.03517372 7.79640933 9.91393525 -Cu 3.03397348 1.22319032 1.17741297 -Cu -0.05040219 7.96226597 1.01242394 -Cu -0.11082178 1.10327978 10.15246608 -16 -Lattice="5.47564 0.0 0.0 0.0 7.09454 0.0 0.0 -3.5472699999999984 6.144051868164853" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=18 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.59826265 0.92502668 1.32160471 -Li 0.70089422 1.96597668 6.30529028 -Li 0.70651251 -2.85150060 4.65561586 -Li 3.34066723 2.56207512 4.84064304 -Li 3.31060746 1.36654995 -0.35714389 -Li 3.23018248 6.37423096 1.47291331 -Li 4.84942568 -0.14123072 4.24259966 -Li 2.17983046 3.55402318 1.90554227 -Cu 1.05928610 1.87940106 3.78132808 -Cu 1.15129417 -0.82135306 5.78467104 -Cu 1.05355371 -0.92179072 2.57648554 -Cu 3.74577328 1.76121569 2.12554006 -Cu 3.87243073 4.11259218 0.19739285 -Cu 3.87123049 4.72813520 3.58335343 -Cu 5.16649330 3.51715999 1.90016489 -Cu 2.36825371 -0.04606423 4.20174701 +Lattice="3.65834 0.0 0.0 -1.430408267988451 6.736745283278141 0.0 -1.6445458855886579 -2.8282815795903242 8.07598592475516" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=15 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 1.80406143 2.20015095 -0.53648668 +Li 1.45117238 -0.37934089 2.76857093 +Li 0.02282118 3.48757972 1.00055962 +Li 2.17013661 1.25716527 6.50101081 +Li 1.74441947 -1.27068150 5.18632383 +Li 1.63910108 4.29759709 2.79489871 +Li 3.42961881 0.55934654 0.91367694 +Cu 1.66970313 1.95878112 1.77955815 +Cu 0.29595079 2.25197040 7.93313021 +Cu 0.32628786 2.57035187 5.47282862 +Cu -0.16812347 0.66250667 4.67849272 +Cu -0.06017583 -3.02870741 7.33099269 +Cu -0.11680519 2.09448307 3.13998034 +Cu -1.52002695 4.04792200 5.20267086 +24 +Lattice="7.29823 0.0 0.0 -3.6491149999999983 6.320452582661704 0.0 0.0 0.0 8.9895" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=16 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 4.85677504 0.71718384 1.39823982 +Li 2.03093891 1.76845825 4.30655787 +Li 4.41952564 3.87431283 7.27952383 +Li 3.81722011 0.07888473 5.29943413 +Li 1.90027923 2.80768880 8.17001502 +Li 5.25207023 3.09492552 2.38093124 +Li 3.72614780 1.04575821 7.99937856 +Li 2.74602453 2.42813527 1.71733856 +Li 4.30735436 2.72317381 4.74121373 +Li -0.62753213 4.62611624 0.49957593 +Li 0.68161633 4.73858551 3.52389529 +Li -0.18245615 3.48362185 6.39966124 +Cu 0.29785528 2.20584732 1.52386624 +Cu -1.68788111 4.95352995 4.67032137 +Cu 1.41903349 5.32929717 7.50183205 +Cu -1.31425118 5.49031634 7.34489904 +Cu 1.80102612 4.45179303 1.27859491 +Cu -0.56290576 2.40873570 4.30385385 +Cu 3.49434805 6.32218559 8.39615407 +Cu 0.01886181 0.30214313 2.58463093 +Cu -3.48894857 6.12426490 5.37294262 +Cu 5.69454966 1.24012084 6.46859371 +Cu 1.73843817 0.80615254 0.37613391 +Cu 3.32302351 4.49192464 3.49027366 20 -Lattice="5.70258 0.0 0.0 -2.433123874212136 5.157453525640238 0.0 0.0 0.0 12.23461" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=19 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.15979687 3.82923923 4.65654523 -Li 3.31163366 1.29097252 4.56836268 -Li -0.00133095 3.49487519 7.59588619 -Li 3.48296436 1.69298003 7.59626065 -Li 2.02711342 0.85873725 1.96120340 -Li 1.21031018 4.00610514 2.16511992 -Li 3.08355339 2.75673864 10.24747969 -Li 0.07252270 2.26623734 9.95844000 -Li -0.05443827 0.01109226 3.92570237 -Li 0.03756980 -0.06006387 8.16463890 -Cu 1.60364210 0.47242217 6.31069724 -Cu 1.49987227 4.95251367 6.18996259 -Cu 3.74050207 3.33418512 5.78974444 -Cu -0.43047346 1.70114806 5.93969987 -Cu 1.25049338 4.34615399 9.31481238 -Cu 1.93541350 0.73512529 9.56837680 -Cu -0.11562308 1.97251135 2.80435382 -Cu 3.38093281 2.94094596 2.83311305 -Cu 1.73782802 2.67185477 6.03338325 +Lattice="4.88267 0.0 0.0 0.0 9.34086 0.0 0.0 -4.670429999999998 8.089422053193912" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=17 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 3.43291984 -1.85723861 5.30014735 +Li 3.53555141 0.76183247 7.04476089 +Li 3.54116971 1.13490925 3.82834278 +Li 1.55367758 5.40933510 0.97467449 +Li 1.52361780 5.53726682 4.04164005 +Li 1.44319282 2.72573377 2.88546829 +Li -0.09080241 2.63872913 0.14656488 +Li -0.02257763 -1.38322693 2.26504073 +Li -0.05443827 3.29154251 5.56680715 +Li 2.47890480 4.61036613 8.06025268 +Cu 0.88717864 1.10546413 4.42704421 +Cu 0.84157821 -1.21319202 4.95619270 +Cu 0.96823566 0.17924319 6.53935450 +Cu 3.95500682 3.44883015 3.02828181 +Cu 3.92375587 5.01552983 1.26939675 +Cu 3.86333627 5.54460243 3.76674034 +Cu 2.47569683 -1.83651438 2.90797710 +Cu 2.40282677 3.25272852 0.06116763 +Cu 2.54443495 3.10334765 5.12993160 Cu -0.03092124 0.03312634 0.09755451 +14 +Lattice="5.9561 0.0 0.0 0.06706999856188002 6.943566082885141 0.0 1.7190762037698544 2.69061457977384 6.604682129341325" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=18 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 3.63839859 0.95221210 1.05279892 +Li 4.93846857 2.71291375 4.85955263 +Li 7.20613015 4.26541566 5.08797100 +Li 1.37291173 4.06696248 1.90583711 +Li 5.16460176 5.57906222 1.55139432 +Li 1.30815748 7.12421306 2.40379353 +Li 2.92207043 5.72255731 6.17275545 +Cu 2.92502563 8.37779641 3.78905204 +Cu 6.88381044 6.71340510 4.67272322 +Cu 5.74741214 2.08433445 1.57267013 +Cu 4.87711712 5.80521286 4.44776692 +Cu 4.98486286 7.75526999 3.28828354 +Cu 4.84671877 7.37695964 6.09811579 +Cu 1.20489185 0.50120532 -0.10371631 +12 +Lattice="6.31135 0.0 0.0 -1.5344198194604601 6.121984534458326 0.0 -1.5344198194604601 -1.9664709445349866 5.79755868141467" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=19 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 0.66085257 3.71798244 3.98433711 +Li 2.44145265 1.18042547 4.76965591 +Li 3.62917034 3.30673826 2.63270158 +Li 3.87339248 5.11428743 0.77616611 +Li -1.75648586 3.29963034 4.97893304 +Li 4.02105003 -0.91511244 4.99209770 +Cu 4.05089017 0.64856093 3.19043102 +Cu 1.52048301 4.66331053 1.58319693 +Cu -0.29527503 1.54151937 4.84900171 +Cu 3.79074185 1.23218292 0.80019053 +Cu -0.61343496 3.91582246 1.48881882 +Cu 0.23522937 -0.40265473 3.88947665 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_3.narrow.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_3.narrow.xyz index b2fa19db..f1721f79 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_3.narrow.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_3.narrow.xyz @@ -1,196 +1,188 @@ -24 -Lattice="6.9124 0.0 0.0 0.30837382654954293 6.905518035824625 0.0 0.30837382654954293 0.2949103617100411 6.899217870284663" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=40 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.41259866 4.45605401 6.93610836 -Li 4.76775908 6.97661493 2.84042267 -Li 7.35688563 3.12154417 4.12540424 -Li 4.29928572 6.58346949 5.46597454 -Li 6.83678480 5.48466880 3.53352382 -Li 5.91803814 3.88118941 6.41976587 -Cu 3.44899119 2.01300261 6.09246538 -Cu 2.28742677 6.09414601 3.04062354 -Cu 6.12994752 3.27824274 1.78323976 -Cu 2.33868539 1.46665837 3.25266162 -Cu 1.56768823 3.55933066 2.08717461 -Cu 3.33759403 2.23189593 1.26308954 -Cu 3.70863966 4.22559842 2.26490660 -Cu 4.60136635 2.61829448 3.39838555 -Cu 2.73474624 3.53867844 4.16728087 -Cu 1.29391869 1.06635637 5.44756205 -Cu 1.20660980 5.21682769 1.11799343 -Cu 5.40155005 1.05664012 0.94444138 -Cu 2.27634699 0.42442677 0.58173480 -Cu 0.39699989 0.79026372 2.22346295 -Cu 0.72755643 2.12221730 0.19193515 -Cu 5.01650590 5.86640601 0.87747068 -Cu 6.00132401 1.04962874 4.87296378 -Cu 1.15186881 5.12306585 5.90199741 +12 +Lattice="4.32619 0.0 0.0 1.7146119296640967 6.2885398576023634 0.0 2.150750907655121 1.637159888113433 6.260660973641129" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=40 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 4.85832955 1.15629959 1.71634124 +Li 3.12028645 4.69106853 3.91443187 +Li 4.98188427 1.26879707 4.39035237 +Cu 4.00565349 6.68088882 6.02109373 +Cu 5.15528029 4.78012532 4.99211277 +Cu 4.72767476 3.15545852 3.05970206 +Cu 2.53380142 2.31556892 1.34801514 +Cu 3.50870669 4.92094538 1.16913616 +Cu 5.63839501 5.14830917 1.95007733 +Cu 3.73066242 2.99532379 5.63249848 +Cu 4.74139777 3.46327906 0.30613826 +Cu 4.26972461 6.80224883 3.31899027 20 -Lattice="6.52499 0.0 0.0 -1.5936573783252228 6.461821550778819 0.0 -0.9098334305281592 -1.6167042108930163 6.441586930498894" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=41 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.39019342 -0.42828089 5.24279213 -Li -0.72675138 4.25117412 4.09464452 -Li 2.76052024 2.01315163 3.24412310 -Li 5.12506265 2.74339709 0.71385894 -Li -0.21051844 1.71167660 2.82753497 -Cu 2.03972590 1.59524662 5.89200887 -Cu 0.06624393 -0.98785086 6.29976325 -Cu 1.96355211 5.77768575 0.73680631 -Cu -1.83206244 5.00321739 1.78320024 -Cu 1.11543713 0.21339076 4.33868392 -Cu 1.07341280 5.34016666 2.92332786 -Cu 4.41549248 0.21170577 2.90439863 -Cu 4.10030337 2.44583834 5.04793204 -Cu 1.34694367 0.33746454 1.95722107 -Cu 2.91161547 1.48301466 0.70032701 -Cu 1.93469772 3.50404431 1.58277455 -Cu 3.25052683 4.17663478 3.52342321 -Cu 3.12553357 4.30879344 6.44301657 -Cu 1.54735915 3.69592460 4.66705845 -Cu 5.47292796 0.87020076 5.21780770 -16 -Lattice="6.11301 0.0 0.0 -1.2230986881305501 6.025598386010581 0.0 -2.1282442183220778 -3.1878858715203764 6.1015033683297615" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=42 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.05658019 4.78526771 1.39516872 -Li 1.07017146 -0.26377282 2.98654334 -Li 0.92212538 3.41677802 2.55413626 -Li 3.60690216 -3.19292209 5.30425999 -Cu -0.71840426 -0.54848483 4.88489426 -Cu -0.14612057 1.61130136 4.32716927 -Cu 1.42268260 -1.90439486 5.91925701 -Cu 4.92677912 0.96927372 2.18171229 -Cu 0.08181284 4.50596110 0.35948595 -Cu -2.28089907 1.08388764 4.27605445 -Cu -1.25716309 3.90689365 4.10243419 -Cu 3.09234245 2.91348849 2.73835716 -Cu 3.04224117 -1.21249592 4.01587359 -Cu -1.35924566 -1.50524773 6.91624641 -Cu 2.72095497 0.86147235 1.56761598 -Cu 1.50367221 0.44535196 5.41388165 -16 -Lattice="5.44059 0.0 0.0 1.7694880687463834 6.278950960547805 0.0 2.3884786692055595 1.1515717815242312 6.619511400726427" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=43 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 6.04354084 5.72051951 0.81012253 -Li 6.17104633 2.55496345 1.25016706 -Li 7.13376714 1.03332752 4.43537262 -Li 7.09640475 5.36994102 5.49225751 -Cu 3.81140815 3.51332582 1.14386359 -Cu 4.27130852 3.54606322 4.48497574 -Cu 2.98326582 1.01714341 -0.53176757 -Cu 5.29134423 7.17760096 5.82609832 -Cu 4.36635586 5.47825356 2.57637611 -Cu 6.31077855 4.25960974 3.39861619 -Cu 7.77146189 3.22953696 5.55752266 -Cu 4.31082016 1.42410438 3.65800152 -Cu 2.66340617 1.00604378 1.44756657 -Cu 4.54961973 5.03220214 6.34956598 -Cu 2.57111518 2.81676907 3.03898977 -Cu 7.55242891 5.95139787 2.72777218 -24 -Lattice="4.47602 0.0 0.0 -1.4645185965122087 6.859400941807521 0.0 -0.7851472770287873 -1.3976341043991336 10.703195808729033" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=44 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.86558018 5.00500812 9.76350078 -Li 3.60350702 -0.41475916 6.06913434 -Li 1.31565681 3.70286768 0.34942187 -Li 3.42790377 0.68946774 2.71387969 -Li 1.08764287 4.84046497 2.52714961 -Li -0.55312763 2.96893661 4.01736977 -Cu 0.99669461 1.88296767 2.50602874 -Cu 1.59642790 1.99939711 4.63302464 -Cu 0.68949867 0.84020052 8.94641459 -Cu -0.40795091 2.70746111 8.68936601 -Cu 3.55715292 2.25316438 6.50867968 -Cu 1.66038810 3.30324013 9.14353311 -Cu 2.24917043 1.16732935 0.34204580 -Cu 0.80948527 -0.12988918 1.44083740 -Cu 1.15050195 -0.00868209 3.53429975 -Cu -1.37177648 4.18370710 7.26527149 -Cu 2.82164225 -1.64351581 8.68149824 -Cu 1.90582866 4.19779263 4.97185273 -Cu -0.71349639 0.16697012 10.48894017 -Cu 1.34242903 2.04129102 7.15983885 -Cu -0.47949352 5.19862798 5.15441730 -Cu 1.11873910 -0.41875791 7.38638199 -Cu 2.90564308 0.90249242 8.33278008 -Cu 3.34461162 3.19065376 1.70693905 +Lattice="3.65607 0.0 0.0 0.0 8.73785 0.0 -1.5194459244840457 -4.368923788242336 8.937945995451027" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=41 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 1.88919409 1.87592141 2.64450050 +Li 1.99182566 6.82468752 2.55631795 +Li 1.31180678 -2.94223840 8.96010139 +Li 1.20814150 2.97264255 8.96047586 +Li 3.69176457 -0.19132715 3.02118380 +Cu -0.27330311 3.11765436 6.72797699 +Cu -0.30787677 5.37768310 6.84311713 +Cu -0.01112348 3.22569468 3.50560415 +Cu -0.04298412 5.53000139 3.53297961 +Cu 1.33367371 3.15888699 -0.88728638 +Cu 1.23593324 5.70412672 -0.85946672 +Cu -0.05999497 1.57360566 5.07774180 +Cu 0.06666248 -1.68731677 5.06700756 +Cu 1.85915431 3.29277254 5.06099672 +Cu 1.82790336 5.48881511 4.89600770 +Cu 1.53275594 1.77829659 6.96345586 +Cu 1.63910219 -2.00066262 6.89015204 +Cu 3.86147124 3.15126025 1.24913684 +Cu 4.00307942 5.61202588 1.10404746 +Cu -1.70897567 0.03312665 5.60538050 16 -Lattice="5.77689 0.0 0.0 1.3276758480923092 6.059135350402099 0.0 2.8884473437476563 -3.2897487850201777e-07 6.306859947017771" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=45 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 5.53877677 5.59593419 3.20748915 -Li 7.54465582 0.42595906 3.11930660 -Li 7.05500196 0.83017420 6.43314808 -Li 6.03863657 5.25936218 6.43352254 -Cu 6.86548842 4.28537862 1.19889770 -Cu 5.98393592 1.48114545 1.40281422 -Cu 2.15263407 2.32820414 0.75495486 -Cu 4.83855219 3.59645360 0.46591516 -Cu 4.04269392 2.02792077 2.40796690 -Cu 3.04500534 3.98224270 2.49389688 -Cu 7.35327644 2.60135869 4.68459929 -Cu 5.36224114 3.72525848 4.56386464 -Cu 3.41314600 0.93731763 5.30258214 -Cu 9.50888637 4.99969680 5.45253757 -Cu 7.47461037 4.65719713 4.18259677 -Cu 5.32329945 1.32576352 4.43616120 +Lattice="5.27895 0.0 0.0 2.125939144434762 6.302774270887384 0.0 1.0629689804411082 3.1513842444553015 6.523415637564334" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=42 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 4.64259982 4.84448106 3.90124373 +Li 1.04278693 1.68350553 2.66352706 +Li 3.72346572 4.01070019 6.10901920 +Li 5.19630640 0.73623038 0.32087602 +Cu 2.05278730 2.73948907 0.64763007 +Cu 5.67480666 5.98091958 5.73471851 +Cu 1.62213568 3.13978104 4.75609843 +Cu 5.39280528 6.43915257 1.77140726 +Cu 3.84844441 7.69922473 5.79537549 +Cu 5.51695839 4.47668381 0.58377141 +Cu 4.17293125 3.25784835 1.88841594 +Cu 2.55082514 6.30626094 4.51156561 +Cu 5.11262492 7.24050379 3.82484894 +Cu 6.68793024 4.35893094 2.58288492 +Cu 6.96639440 8.25974838 4.81176959 +Cu 3.20353054 5.09240924 1.66950607 20 -Lattice="7.13846 0.0 0.0 3.0495978862388604 6.454267108188774 0.0 3.0495978862388604 1.931959903461037 6.1583353948340855" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=46 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.38868767 3.19713101 0.93205339 -Li 4.05474637 1.02653284 0.42599884 -Li 2.77438605 1.42744812 2.75718099 -Li 5.59858470 3.46606253 2.53272325 -Li 13.35421510 8.25341221 6.02881217 -Cu 3.89386673 5.25620882 3.16205210 -Cu 6.44070253 3.22981884 0.43339612 -Cu 5.81567260 1.61704921 4.03228045 -Cu 6.67065003 4.44123220 4.46759945 -Cu 6.91610124 5.56609143 2.59499957 -Cu 7.96529478 3.83123921 2.85392369 -Cu 5.40814947 6.51184152 4.76393339 -Cu 8.18980690 5.13612686 0.54067297 -Cu 8.33053761 2.24545592 4.68938891 -Cu 7.37582059 1.57960092 1.84939512 -Cu 4.53938296 3.65309435 5.22480881 -Cu 5.34897751 5.48307046 0.97047622 -Cu 9.02537380 6.27453852 2.72179823 -Cu 9.70960424 4.27380583 4.35384925 -Cu 7.85301823 6.33272838 5.35258219 -16 -Lattice="5.24169 0.0 0.0 0.0 5.61283 0.0 0.0 -0.8422789506896774 7.407990745649261" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=47 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.73486306 2.82834142 1.50251170 -Li 3.83749463 1.90496786 5.94683421 -Li -0.03229283 1.11485953 3.74450445 -Li -0.13595811 3.68609322 3.56996588 -Cu 2.43974100 4.02364165 2.92449431 -Cu 2.35931602 0.45429827 4.34242939 -Cu -0.54657155 4.94388643 1.67751728 -Cu -0.47834677 -0.30781293 5.73456352 -Cu 1.61405613 0.69248108 2.02427503 -Cu 1.70606420 4.02909836 5.23944698 -Cu 0.18359518 1.58056464 0.47961482 -Cu 0.13799475 3.45746872 6.80494184 -Cu 2.50874182 3.42533591 7.23396519 -Cu 2.50754159 1.22309478 0.05834378 -Cu 1.09617567 3.26791050 1.29421247 -Cu 1.03575608 1.42646630 6.07163830 -8 -Lattice="4.84836 0.0 0.0 -0.37775491744985445 4.833621407593116 0.0 -0.37775491744985445 -0.40842888649149783 4.816334888337995" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=48 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.09345491 3.27711446 3.64659571 -Li 1.20136965 1.11083629 1.21109433 -Cu 1.30755980 -0.43152755 3.09081720 -Cu -0.54204281 2.98670120 1.32114524 -Cu 3.09447901 1.20176326 -0.41381183 -Cu 2.88698289 4.83218044 1.70999498 -Cu 4.59834657 1.25091918 3.59518155 -Cu 0.99998975 3.03885406 4.91518012 +Lattice="6.59757 0.0 0.0 0.11521255220091274 6.596563951991624 0.0 0.11521255220091274 0.11321787392268673 6.595592292261536" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=43 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li -0.03782181 3.54483275 1.18625171 +Li 3.70889163 1.09533430 -0.19226416 +Li 1.33860859 -0.03138444 3.49193937 +Li 3.49901367 3.33877671 3.28093631 +Li 1.23967222 1.00310439 1.00161334 +Cu 4.53783729 6.44145423 4.33252919 +Cu 6.53116286 4.23611623 4.55119507 +Cu 4.46974004 4.52305876 6.32547825 +Cu 4.75021399 1.89747070 1.74461957 +Cu 2.00756364 1.88126618 4.70918723 +Cu 1.91526512 4.95611079 1.85283220 +Cu 5.12093006 5.10189246 2.57056883 +Cu 5.13103213 2.58447810 4.95845693 +Cu 2.88894510 5.25123178 4.98982098 +Cu 5.56566622 6.44634487 0.79985197 +Cu 6.50087774 0.99526789 5.55192494 +Cu 1.19031589 5.38158826 6.49164407 +Cu 2.11609369 3.24664797 0.09411129 +Cu 3.45456027 0.16204759 2.01159949 +Cu 0.09651397 2.18583114 3.41084107 +24 +Lattice="6.16481 0.0 0.0 0.0 7.25685 0.0 -3.0824069147827355 -3.579484661265797 7.518346857990955" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=44 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li -0.13987374 -3.10110539 6.32605639 +Li 3.04516411 6.74122896 1.23364563 +Li -0.73149714 3.57583118 3.62516203 +Li 2.24724316 0.13193586 3.79966441 +Li 3.65081529 1.72308585 2.06420287 +Li 0.48798453 1.66166835 5.31307693 +Cu -0.19591604 2.79375472 1.06645642 +Cu 2.95471229 0.74913307 6.45598050 +Cu -1.04972689 0.07811728 6.25340807 +Cu 2.12468751 3.55027645 1.12067005 +Cu -0.27464581 -0.39422917 4.30261590 +Cu 2.76215966 4.33907681 3.09229687 +Cu -1.72324649 0.94497094 4.34468099 +Cu 1.35795926 2.61027404 3.05798409 +Cu 3.92177726 2.46191035 -0.32411608 +Cu 0.77895067 1.13928074 7.80032296 +Cu 0.81343601 -1.44068304 2.37833260 +Cu -2.34184038 4.87405216 5.23359028 +Cu -1.38832331 -1.46150781 2.57049451 +Cu 1.56006056 5.26512750 4.96148511 +Cu 2.60389536 -2.51934031 7.00913873 +Cu 5.61459945 6.25939233 0.53419864 +Cu 2.86657409 2.78834275 5.22345829 +Cu -0.27314114 1.02551544 2.48485582 +12 +Lattice="3.43445 0.0 0.0 -0.3379114529939673 5.0673057460089685 0.0 -1.246145505888611 -0.8990705392824797 9.632454858759939" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=45 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 0.29389288 3.55431798 6.69036527 +Li 2.45843851 0.05018832 9.06928078 +Li 2.45728049 0.61270752 6.13211727 +Cu 0.00167803 2.09969901 4.54444092 +Cu 1.68796048 3.48604608 4.39811864 +Cu 0.22133484 3.19807613 9.14230143 +Cu -1.23910976 2.70298067 11.00378733 +Cu 0.21444282 1.74654784 2.20330150 +Cu 1.71213321 0.75510419 3.63027747 +Cu 2.19054636 0.11063028 1.52258250 +Cu 1.75489488 2.47910568 0.73317023 +Cu 1.86996042 2.35411211 7.82670793 +12 +Lattice="4.97094 0.0 0.0 -0.37782259458403955 5.571564115813601 0.0 0.0 0.0 6.21889" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=46 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 2.14049884 4.21038528 6.28365885 +Li 2.65459297 1.32393707 -0.02341370 +Li -0.03099002 2.86252553 6.17194256 +Cu 1.32121957 2.22797070 4.21048671 +Cu 3.35035006 3.10592362 4.08456790 +Cu 3.26992508 3.19596853 1.99325505 +Cu 1.17616116 2.13308210 2.10839519 +Cu 3.23485169 5.60142221 1.72979726 +Cu 1.28124982 -0.01201302 1.75717273 +Cu 1.37325789 -0.08316915 4.31744854 +Cu 3.19725866 5.77989721 4.34526819 +Cu -0.10577109 0.08225449 -0.12208436 +24 +Lattice="6.051 0.0 0.0 0.0 6.051 0.0 0.0 0.0 9.16176" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=47 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 1.89760446 4.81794185 0.06476885 +Li 4.35536994 1.19581639 -0.02341370 +Li 1.37715300 1.92467652 -0.04694744 +Li 4.88602428 4.15672519 -0.04657298 +Li 6.07519623 -0.19132802 1.37871329 +Li -0.05622875 -0.10128311 7.64197966 +Cu 5.00785249 2.23965842 2.17119748 +Cu 0.92976748 3.67686404 1.88215779 +Cu 2.32645051 0.96343737 1.90953325 +Cu 3.70768102 5.03859102 1.99546323 +Cu 0.89217445 3.85533903 7.13577767 +Cu 4.99288380 2.46314328 7.01504303 +Cu 3.69099757 4.90268788 7.00430879 +Cu 2.40057491 1.02619176 7.15426422 +Cu 1.51043655 5.36854221 3.28303452 +Cu 4.45701421 0.60628354 3.53659895 +Cu 5.43301441 4.35269461 3.46329512 +Cu 0.61383919 1.45430917 3.49205435 +Cu 4.63209858 0.74547543 5.64695152 +Cu 1.49108014 5.43177892 5.82842779 +Cu 0.60442999 1.50343548 5.62023978 +Cu 5.27903192 4.61025121 5.86649728 +Cu 3.01829899 3.12585329 1.30136051 +Cu 2.96098802 3.06163956 8.05036674 16 -Lattice="6.52496 0.0 0.0 3.262480000000001 5.650781118677311 0.0 3.262484237018557 1.8835961524695743 6.026111147764142" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 7.03761624 6.03204812 3.43356204 -Li 8.41917390 2.20347599 3.34537949 -Li 4.47799266 3.10554393 3.32184575 -Li 9.84169649 5.60443963 0.64440262 -Cu 8.97906705 4.39606201 2.69232206 -Cu 5.96409416 1.15144198 2.89623858 -Cu 4.50888990 5.32022023 3.01137872 -Cu 11.30461817 6.04489893 4.93962191 -Cu 9.29859532 4.13472943 4.96699737 -Cu 8.71967112 6.73050240 5.05292736 -Cu 7.46156038 6.44250005 -0.17565137 -Cu 8.07727997 1.74117024 -0.29638601 -Cu 3.89098389 3.18940703 -0.30712025 -Cu 5.62033355 2.88763742 1.24584583 -Cu 6.14988660 5.01425504 1.08085680 -Cu 7.74079932 3.39734369 1.33442122 +Lattice="3.98201 0.0 0.0 0.0 3.98201 0.0 0.0 0.0 14.48384" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=48 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 2.04067642 1.97717857 13.22092449 +Li 2.14330799 1.96758966 1.30427067 +Li 0.15792128 0.07674347 8.52265693 +Li 4.03626600 -0.04634177 5.86766266 +Cu 1.02073724 3.22201949 11.22346305 +Cu 2.92924024 0.46737937 11.42737957 +Cu 3.32254511 2.84423862 3.23445004 +Cu 0.54608486 1.00329383 2.94541035 +Cu 0.94002572 1.43343477 10.21470581 +Cu 3.02511581 2.49960362 10.30063579 +Cu 2.49949682 1.17969181 4.15268511 +Cu 1.31657142 3.06980050 4.03195047 +Cu 0.02088636 -0.19596701 13.22386579 +Cu 4.00169612 0.07384666 1.14429243 +Cu 1.97944017 1.96089463 8.22122340 +Cu 1.91902058 1.94494112 6.22047662 +12 +Lattice="3.50236 0.0 0.0 0.0 5.89561 0.0 -0.2162426245014017 0.0 8.385432242630595" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 0.76559865 -0.64205320 1.20631296 +Li 2.72249313 -0.65164211 7.22047444 +Li -0.05832134 3.01500820 8.33848480 +Cu 2.51718092 1.08582111 1.31719599 +Cu 0.84738869 0.94083485 6.84917149 +Cu 2.46151982 2.99603515 6.04550370 +Cu 0.67756640 2.95608789 2.51791816 +Cu 2.49641019 2.08619165 3.30973804 +Cu 0.71269129 2.09053109 4.81812003 +Cu 0.80506522 0.26498469 3.41907717 +Cu 2.45845129 0.51027638 4.93583597 +Cu 1.53728759 4.28847568 4.07063176 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_3.wide.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_3.wide.xyz index 5084238e..2b2695ba 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_3.wide.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_1__29_3.wide.xyz @@ -1,180 +1,176 @@ -12 -Lattice="5.57511 0.0 0.0 0.0 5.96435 0.0 0.0 0.0 5.96435" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 4.90279742 2.96834857 0.06476885 -Li 0.87428698 5.94093466 2.95876130 -Li 0.15792128 3.05891847 2.93522756 -Cu 1.79746690 1.78545445 4.76739825 -Cu 1.76740713 3.94122575 0.97788699 -Cu 3.77567035 1.04909567 1.86322096 -Cu 3.74109669 4.67274085 4.27911865 -Cu 1.72063327 4.13930660 4.67149640 -Cu 1.68877263 1.84288848 1.03527942 -Cu 3.86946890 4.75390735 1.80262685 -Cu 3.77172844 1.33560660 4.13120406 -Cu 2.68178391 6.04660449 -0.12208436 -20 -Lattice="6.79519 0.0 0.0 0.0 7.81483 0.0 -3.397596456765819 -3.9074139058776476 6.031872189132189" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=51 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -2.05047474 4.26884023 3.99251894 -Li 1.44975227 -0.39866590 2.08070841 -Li 2.25806554 3.60890824 3.88080265 -Li 5.55199570 0.32890956 2.05754913 -Li 3.42179123 3.71608698 -0.17249178 -Cu 3.35851477 5.25576759 2.07977615 -Cu -0.07365435 -1.59086498 4.13008565 -Cu 3.35786785 2.46453286 1.90587659 -Cu -0.07158826 1.46072832 3.86842142 -Cu 1.00691379 2.00163511 1.62384891 -Cu 4.30676767 2.03094493 4.37750418 -Cu -1.07511588 5.83538611 1.53093392 -Cu 2.44913592 -2.04168254 4.24603530 -Cu 2.28655058 6.20112902 0.22697360 -Cu -1.14229672 -2.24997664 5.67418322 -Cu 4.45634102 1.64148384 0.31554899 -Cu 1.16509091 2.04356437 5.85444382 -Cu 3.35908629 -0.06769119 3.46858248 -Cu 0.10309898 4.00054310 2.54053558 -Cu -0.03092124 0.03312634 0.09755451 -24 -Lattice="7.77783 0.0 0.0 3.888915000000001 6.73579836631672 0.0 3.8889124870939784 2.245264671278605 7.8047540317253254" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=52 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 7.96835672 2.92425269 0.14917727 -Li 9.20416912 5.36532774 0.06099472 -Li 6.52085975 5.22151796 0.03746098 -Li 6.52940579 8.07824067 5.53445834 -Li 5.30618295 1.35402497 5.40853953 -Li 11.52011934 3.70037508 5.61245605 -Cu 2.47348671 2.19730232 0.09883803 -Cu 4.44787912 1.05822600 -0.19020167 -Cu 4.57756090 3.35688479 -0.16282621 -Cu 6.74139606 0.72086857 0.40263254 -Cu 3.68943938 5.60044544 0.43045220 -Cu 1.10753836 0.62190323 0.30971755 -Cu 5.12741762 1.00018958 2.03120164 -Cu 4.20834711 3.89815416 2.18115708 -Cu 2.35998584 1.68522270 2.01616805 -Cu 9.93926740 3.55790037 3.59172903 -Cu 7.46326986 6.69171226 3.51842520 -Cu 5.85481972 2.93192274 3.54718443 -Cu 13.03578359 7.22991854 3.61796440 -Cu 10.65558188 7.66476365 3.79944067 -Cu 11.33312608 5.42039862 3.59125266 -Cu 7.91404192 2.62903391 2.81009858 -Cu 9.32518262 5.78381850 2.71063818 -Cu 5.90292923 5.27648826 2.82827823 20 -Lattice="6.76368 0.0 0.0 0.0 7.11595 0.0 0.0 -3.557974999999998 6.162593472059878" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=53 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.78579371 2.08188773 5.59208645 -Li 2.88842528 0.15755074 1.56057927 -Li 2.89404357 -2.19993570 5.16692833 -Li 1.27307858 -0.04634213 4.06182288 -Li 5.16661807 -0.19132802 -0.17249178 -Cu 4.05410490 -1.25578765 3.48375027 -Cu 4.01953125 -0.13215149 5.58282584 -Cu 4.08775602 1.15217847 3.29412563 -Cu 0.34061881 6.47014330 1.20934551 -Cu 0.43262688 1.41538851 -0.12250062 -Cu 0.33488642 2.92464940 4.93013013 -Cu 5.84123175 1.44166672 1.81861800 -Cu 5.96788920 4.36299942 3.88213816 -Cu 5.96668896 4.82939299 0.22407117 -Cu 1.30716271 4.75234600 3.00740675 -Cu 1.24674312 3.85321735 0.54894751 -Cu 1.35308937 1.81588340 2.59650763 -Cu 3.11714214 4.76699097 1.75030492 -Cu 3.25875032 2.69659723 1.04714463 -Cu 3.12472913 3.26889895 3.43994431 -20 -Lattice="6.26326 0.0 0.0 -3.1316299999999986 5.424142270506923 0.0 0.0 0.0 8.47308" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.53642348 1.81025241 8.11844665 -Li 1.46085834 4.91022717 8.03026410 -Li -1.63738614 4.16730667 8.00673035 -Li 3.18588632 1.76170547 4.59761622 -Li 3.15582654 1.61671922 1.77174624 -Cu 2.41841408 2.86084858 7.08341162 -Cu 2.36985488 0.52080735 7.19855176 -Cu 4.43701224 1.80672568 6.90951207 -Cu 0.82707048 2.63407945 5.25201896 -Cu 0.45687188 4.81599378 5.33794894 -Cu -1.36098149 3.53446752 5.36576859 -Cu 2.49962575 4.28722912 4.99903078 -Cu 1.33983309 -0.04211447 4.98829654 -Cu 5.49023255 1.13916176 5.13825198 -Cu 0.81921026 1.07747887 2.92459083 -Cu 4.81668730 0.11961438 3.17815525 -Cu 3.70980408 3.97457130 3.10485142 -Cu 1.44784792 3.24329754 3.28805881 -Cu -0.37584935 5.14899760 3.14296942 -Cu -1.03832809 2.51455156 3.32444569 +Lattice="6.67257 0.0 0.0 -3.336284999999999 5.778615128529933 0.0 0.0 0.0 8.67061" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 1.66498684 2.47038808 0.31771309 +Li 4.83232248 3.11418834 0.22953054 +Li 3.87144036 0.23354099 0.20599680 +Li 0.05425567 3.80606851 7.20106333 +Li 0.02419589 3.66108225 1.82641851 +Cu 1.48255463 2.79739274 3.85082497 +Cu 4.98641783 2.85542133 3.96596511 +Cu 3.37027375 -0.10995960 3.67692542 +Cu 1.11047668 -0.62646293 3.10453831 +Cu 2.23925901 5.02848291 3.19046829 +Cu 6.58208118 1.51285078 3.21828795 +Cu 3.08541120 3.33055910 2.13609971 +Cu 4.57469386 1.19485088 2.12536547 +Cu 2.28355034 1.21333987 2.27532090 +Cu -2.08481740 5.32334720 5.35996118 +Cu 2.26458712 4.85131187 5.61352560 +Cu -0.22895713 1.13009293 5.54022178 +Cu -0.50649793 1.20061038 8.32792749 +Cu -1.90080861 5.64288282 8.18283811 +Cu 2.44097602 4.77229978 8.36431438 +8 +Lattice="3.99533 0.0 0.0 -1.9976649999999991 3.4600572765020816 0.0 0.0 0.0 7.36655" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=51 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 2.04733662 1.13952588 2.80835569 +Li 0.15230279 2.28328963 4.05044242 +Cu 1.48255297 2.39382273 0.61249875 +Cu -0.61704434 3.40234057 0.61287321 +Cu -0.62913512 0.96302493 0.48695441 +Cu 2.59476799 2.20442121 6.18942222 +Cu 0.58223051 1.00174834 6.30456237 +Cu 2.64638711 0.01812741 6.01552267 8 -Lattice="3.32207 0.0 0.0 1.1006766282081897 5.6899286487807785 0.0 0.6652423428258053 1.0824848255178177 5.87167578573062" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=55 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.43374928 6.30683047 4.19156521 -Li 1.08619519 2.77876401 4.97146060 -Cu 5.20302588 5.18550411 5.50190596 -Cu 2.66379945 3.96704273 3.50877662 -Cu 2.31999709 -0.00023231 0.44621315 -Cu 1.00697464 3.42842570 1.95433866 -Cu 2.63346691 1.80228060 2.19197077 -Cu 1.72603407 5.71357185 2.07132956 +Lattice="4.0009 0.0 0.0 -0.2617559152047169 5.061155694824586 0.0 0.0 0.0 5.22715" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=52 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 1.93781249 5.23576470 3.73851651 +Li 0.03999406 5.22617579 1.52998865 +Cu 4.04620393 3.91843091 4.14458183 +Cu 1.94208865 3.79534567 0.98904775 +Cu 3.83111207 2.57402671 1.85239374 +Cu 1.75023709 2.66407163 3.23368921 +Cu 2.24779166 1.46061933 0.71405930 +Cu 0.31556644 1.60860252 4.51718076 16 -Lattice="4.84234 0.0 0.0 1.3534086649787758 7.395449193825915 0.0 1.3534086649787758 2.8259786269021374 6.834216383664822" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.77895499 4.18135609 3.31413736 -Li 4.97217674 5.59215519 4.17564982 -Li 2.22093044 5.14924669 5.77872313 -Li 5.54040418 2.85319424 4.32621563 -Cu 4.45933004 4.90926680 6.44250891 -Cu 3.05779476 2.05808972 4.67987556 -Cu 2.84175987 8.77855898 6.38593722 -Cu 4.59401742 1.05384208 0.83307950 -Cu 2.09220857 7.72994920 2.85188821 -Cu 5.44008029 4.46997744 0.80572310 -Cu 5.45083430 9.21569991 6.62852017 -Cu 1.93238127 0.72618611 0.90040530 -Cu 2.52170079 5.77942867 1.37624813 -Cu 5.06802902 6.61738712 1.90607460 -Cu 6.37727734 7.39868123 5.02110212 -Cu 1.08833074 2.55995654 2.05008164 -12 -Lattice="4.89299 0.0 0.0 -2.446494999999999 4.237453640463221 0.0 0.0 0.0 10.03478" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=57 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -1.31854902 3.50005573 2.12717604 -Li 0.23979723 1.27218315 8.72884716 -Li 1.43864820 3.74216969 5.36038608 -Cu 2.09548128 3.24583343 7.71286180 -Cu 1.04546624 -0.06966268 4.24201566 -Cu 4.22076096 0.72232999 1.10100584 -Cu 1.59019899 2.62347338 0.68557907 -Cu 1.63560824 0.08019043 7.08639304 -Cu 3.94586020 1.41040412 3.76884117 -Cu 2.06033603 0.21807454 9.93878702 -Cu 3.58056130 1.79792555 6.62167933 -Cu 1.57021572 2.42887199 3.15601836 +Lattice="6.60154 0.0 0.0 2.0974635698031614 6.25947097963946 0.0 2.0974635698031614 1.5092547371297325 6.0747944066774835" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=53 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 6.52438744 0.45443340 1.84514226 +Li 2.65346783 3.14881834 5.36101313 +Li 3.96045929 5.63111252 -0.02177835 +Li 3.97042182 2.77158170 2.15691655 +Cu 8.06043834 1.64919075 3.38460712 +Cu 4.24222266 5.04712897 6.00125034 +Cu 6.15655522 6.24077361 1.07511057 +Cu 4.95951027 3.35698300 -0.13681433 +Cu 4.70512033 0.89894432 3.43505484 +Cu 2.39163946 4.40546961 3.22085231 +Cu 6.32253967 3.32702096 1.95481852 +Cu 4.90116144 3.19924791 4.31090877 +Cu 4.56718744 5.01214351 2.44461825 +Cu 9.41787365 6.83642373 5.30516821 +Cu 2.05880134 1.45964611 1.01707042 +Cu 6.43401634 4.63540598 3.76641128 16 -Lattice="3.23166 0.0 0.0 0.0 9.85535 0.0 0.0 -4.927674999999998 8.534983463186968" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.40548918 2.45001107 4.33226059 -Li 2.50812075 -2.48725284 4.24407804 -Li 2.51373905 5.00441847 -0.04694744 -Li 0.65747346 -0.04634177 -0.04657298 -Cu 2.64413660 4.00927691 5.87374598 -Cu 2.56371162 7.96228492 1.90545873 -Cu 2.52913796 2.37762166 0.76127658 -Cu 2.59736274 0.73382289 2.34627088 -Cu 2.56550210 -3.12480078 6.54585010 -Cu 2.65751017 2.34875910 7.89110239 -Cu 0.67915074 5.73318574 4.76029877 -Cu 0.63355031 6.35965910 1.22740235 -Cu 0.76020776 2.76169547 2.29102964 -Cu 0.75900752 -0.54643626 3.79047179 -Cu 0.72775657 -1.37983997 7.03764454 -Cu 0.66733698 1.92394864 6.21684744 +Lattice="3.22767 0.0 0.0 -0.5966974186431868 5.814653758108435 0.0 -1.480352771535417 -1.7627492739940016 10.384021084283344" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li -1.17266580 -1.14536636 7.21375201 +Li 2.27182087 -0.31647979 -1.11254279 +Li 0.08725917 0.60958190 8.88902606 +Li 0.56624945 -0.07785806 1.68007894 +Cu 1.55332196 3.70019531 1.29550351 +Cu -0.20268729 2.76553462 6.45053789 +Cu 1.32235655 3.15311141 4.93024767 +Cu 1.98413050 -0.42460815 3.54863243 +Cu 1.23808843 1.05873132 5.84490508 +Cu -1.52749047 2.01647375 10.18497328 +Cu 2.84619046 1.74982221 4.40360498 +Cu 1.36162848 2.30831885 7.80529228 +Cu -0.18267034 4.67306384 5.11453358 +Cu 2.44232451 1.95426727 0.81662649 +Cu -0.21242907 3.74900402 3.06907184 +Cu 1.22054953 2.01797340 2.94991325 +24 +Lattice="6.98791 0.0 0.0 3.0243610829021863 7.161987778342456 0.0 1.512180884430401 3.580995865543463 7.677716700466612" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=55 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 3.74497311 4.70750950 6.85894927 +Li 5.82937887 1.11692518 0.86012259 +Li 7.36754899 4.95912275 3.84442266 +Li 5.28210895 8.41703066 3.73977363 +Li 9.85195784 8.73471947 7.47069669 +Li 4.76539697 5.24376854 0.06595296 +Cu 7.95689596 9.41065626 6.14977924 +Cu 3.01898501 5.97764445 1.53202752 +Cu 2.55131094 5.47933556 4.45260464 +Cu 4.62509341 1.82718517 3.08084333 +Cu 7.09454290 2.92608320 5.17873203 +Cu 5.06716789 6.40410307 2.37555058 +Cu 8.43381284 6.69900832 2.89172883 +Cu 3.42647714 3.38782852 4.67030610 +Cu 6.56934990 3.63911758 0.47528588 +Cu 4.52715644 7.20416033 7.16029085 +Cu 6.58771205 6.84142506 0.82704286 +Cu 4.53306781 10.53103233 6.94424986 +Cu 6.66238592 6.75150880 5.46959877 +Cu 1.52222904 3.11051236 2.22175070 +Cu 3.34752751 2.12841318 0.96257694 +Cu 8.28196006 5.80922697 6.74013027 +Cu 3.78598790 4.05117890 2.51329521 +Cu 8.73481260 7.56795976 5.35438875 +24 +Lattice="5.89722 0.0 0.0 1.0896237144074588 7.682604065100642 0.0 2.273930677900634 2.9377914659289783 7.116789238218117" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 7.52716126 3.47904884 5.11062011 +Li 5.12025590 0.36995883 0.59281841 +Li 2.90682275 8.53457904 1.30923432 +Li 7.01983594 7.54004611 3.29808382 +Li 3.61066802 6.41854604 2.96510488 +Li 1.45537482 3.72285914 0.34879226 +Cu 1.83012613 2.76308105 2.78669868 +Cu 2.96149544 8.78074590 4.28366778 +Cu 1.66168361 6.19519188 1.00147933 +Cu 7.15645709 6.98356477 7.20263643 +Cu 3.45461348 2.72115815 6.30600580 +Cu 5.40239070 4.09468062 3.47400504 +Cu 4.85179733 8.54411253 2.60078711 +Cu 3.51408913 2.48840262 0.91030384 +Cu 4.20165219 6.35794494 0.48035177 +Cu 5.60444646 2.13867715 2.31549450 +Cu 8.19197324 6.32069587 5.28629194 +Cu 3.66186701 4.22655016 2.26356410 +Cu 6.00178335 5.96208828 4.82588994 +Cu 5.29949345 3.97938947 6.34092583 +Cu 3.67004017 4.75164978 4.71465209 +Cu 5.81999884 9.77125852 4.64638522 +Cu 7.46346391 5.22788919 3.19061709 +Cu 5.35601506 8.11659410 6.23212097 +20 +Lattice="6.90659 0.0 0.0 -0.9388055284624832 6.842487092266106 0.0 -0.9388055284624832 -1.0764069549243638 6.757290705247091" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=57 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li -0.88913411 0.73353780 5.26581294 +Li 5.25204897 -0.27131864 1.53283292 +Li 1.02595977 5.34336268 -0.04694744 +Li 4.41814444 4.95716504 5.81705522 +Li 0.68928674 0.57124530 0.72117072 +Cu 2.53430566 3.24198242 6.48828697 +Cu 2.86930427 5.76000654 4.14563155 +Cu 5.42152328 3.36849992 4.17490687 +Cu 2.01443399 2.75623522 0.18532911 +Cu -0.37755216 1.97123462 2.72905466 +Cu 2.37827386 0.10077724 2.43855929 +Cu 3.49486702 2.10097063 4.49218633 +Cu 1.53143501 3.75651700 4.38685137 +Cu 3.73015821 4.21730247 2.73659901 +Cu 3.50686547 1.89434869 1.99516781 +Cu 1.24652244 3.68623064 2.34333295 +Cu 1.46270266 1.35052686 4.07023692 +Cu 1.62916278 -0.78648436 4.57348297 +Cu 4.40321341 2.36640818 -0.08392175 +Cu 5.93686323 4.24471847 2.34252988 12 -Lattice="5.35982 0.0 0.0 0.18087617494727568 5.356767144625239 0.0 0.18087617494727568 0.17487180682890865 5.353912036344344" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=59 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 4.84865296 2.62680704 4.34814423 -Li 4.67906111 4.62545102 2.47598144 -Li 2.95900043 4.51150041 4.51784829 -Cu 1.82823229 2.14850669 5.03041117 -Cu 5.22706007 1.40797978 1.85544856 -Cu 2.19723539 5.02845559 1.56367795 -Cu 3.31159968 2.63400014 1.35753090 -Cu 1.39241926 3.36331528 2.59174450 -Cu 2.83403132 1.32936373 3.15041542 -Cu 4.31115098 0.55077742 5.61569833 -Cu 5.74262367 4.26530784 0.42488913 -Cu 0.64894148 5.86287231 3.94190643 +Lattice="5.08288 0.0 0.0 -2.541439999999999 4.401903204387848 0.0 0.0 0.0 8.65798" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 3.42632721 0.71249992 -0.21513585 +Li 1.63443216 1.09105499 5.46866856 +Li 2.92345631 2.63784999 2.55914177 +Cu -0.37908315 1.95130749 4.10346870 +Cu -0.57055919 3.58703327 1.09155685 +Cu 0.97186582 2.92651274 7.06745945 +Cu 0.96312234 0.56645348 3.08441056 +Cu 2.60477219 3.14208849 -0.09062218 +Cu 3.88860716 0.56997594 5.70873937 +Cu -1.73278282 3.16301098 6.16199195 +Cu 1.07483034 4.50876394 3.30381856 +Cu 0.52958052 1.33944993 0.29709087 +8 +Lattice="5.09677 0.0 0.0 -0.1648376633322462 5.094103746258724 0.0 -0.1648376633322462 -0.17025784235974956 5.091257727198866" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=59 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 4.22546329 4.29927351 4.52451512 +Li 2.82051357 2.73253113 2.82623555 +Cu 1.77818964 0.21316053 1.85164875 +Cu 0.13819964 1.79692110 1.63980839 +Cu 1.86377997 1.48931459 0.02730495 +Cu 1.55254181 3.85857187 0.01887886 +Cu 3.81495087 -0.21179065 1.88117268 +Cu -0.21941929 1.60999591 3.81474853 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_3__29_1.narrow.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_3__29_1.narrow.xyz index 9878d3e8..8ebdeb13 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_3__29_1.narrow.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_3__29_1.narrow.xyz @@ -1,184 +1,164 @@ -24 -Lattice="7.17931 0.0 0.0 -3.5896549999999983 6.217464841643658 0.0 0.0 0.0 9.88025" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=60 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.14290624 5.73917638 8.89623229 -Li 1.49827715 3.23680437 2.22121608 -Li -1.28128771 3.49845064 5.49109966 -Li 1.17411421 -0.19496529 -0.28942656 -Li 2.92521038 5.13062292 2.87807196 -Li 6.69186389 0.94285431 6.37540482 -Li 4.10430534 -0.06475680 6.38285320 -Li 1.53575155 2.55291099 -0.49301917 -Li 4.96108979 3.60592536 2.82777263 -Li 2.72632514 4.61479012 5.63409705 -Li -0.94566101 1.73673524 8.95533304 -Li -1.90903608 6.29082276 2.24776474 -Li 3.52936777 1.97421298 4.54301761 -Li 3.73453070 2.16778747 7.98638938 -Li 3.53407310 1.92323429 1.23456768 -Li -0.84486945 3.75972718 0.71471305 -Li 0.12706036 4.80760337 3.93482556 -Li 0.64167719 3.57753967 7.25700212 -Cu 0.99203458 5.94524405 1.24019280 -Cu 1.00303689 2.55469320 4.71508639 -Cu -1.97081125 4.04268152 7.80031471 -Cu -2.13503856 5.93603467 5.06156986 -Cu 2.48124296 5.13583019 8.25552579 -Cu -0.53753805 1.58081026 1.78633218 8 -Lattice="5.14132 0.0 0.0 0.0 5.33626 0.0 -2.170819819397807 0.0 5.048341657991233" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=61 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.38357169 1.32052406 4.70420897 -Li -0.28094012 3.97849417 4.61602642 -Li 0.56041208 4.07869567 1.87806752 -Li 0.45674680 1.28796603 1.87844199 -Li 2.16333080 1.14296910 3.80079290 -Li 2.08290582 3.90067976 4.00470941 -Cu 2.98537826 1.00744602 1.82298435 -Cu 3.05360303 4.19433643 1.53394466 -24 -Lattice="7.61012 0.0 0.0 -3.8050599999999983 6.590557245848033 0.0 0.0 0.0 8.76382" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=62 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -1.13219202 6.19607671 0.97729197 -Li 2.31610857 4.48571410 6.73165550 -Li -0.82402087 2.53882540 3.78684872 -Li 5.65717527 1.30153198 8.71074427 -Li 2.19508950 0.87302193 5.66355242 -Li 3.58513871 4.07705044 2.94619502 -Li 3.87420443 2.87659700 5.47764215 -Li 4.41349411 1.65459973 2.26732942 -Li 2.95966314 1.93597522 8.13725096 -Li -0.02843277 5.89532974 7.20175948 -Li 1.32529278 3.85524816 4.30830609 -Li -1.42523196 3.63795503 1.26629753 -Li -3.43175051 5.51440286 5.25396502 -Li 2.88626993 6.79929020 2.48264741 -Li 0.57448823 0.71519071 8.16020447 -Li 0.77577648 6.35012927 4.82786702 -Li 1.34468713 2.48197418 1.83328927 -Li -2.19659443 4.05895095 7.70459547 -Cu 3.53687780 4.29833126 0.33949608 -Cu 5.69906268 1.54734312 6.36351930 -Cu 2.20350081 0.85257132 3.23405825 -Cu 0.21201162 5.24831010 2.74284205 -Cu 0.49672591 3.82017979 8.48592773 -Cu -0.90007119 4.33037004 5.68229474 -24 -Lattice="4.85886 0.0 0.0 -0.8198166656214747 8.773520528406443 0.0 0.0 0.0 10.69678" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=63 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.80229616 0.99847202 8.81760591 -Li 0.49501940 5.37564338 1.92052925 -Li 3.61076813 6.82271744 11.03889691 -Li 3.91701119 2.31287194 -0.43563733 -Li 3.20632296 0.31629735 2.74395319 -Li 2.71598965 4.79310252 7.81175976 -Li 2.24645103 8.96359321 7.87720908 -Li 2.72458414 4.72481613 2.82366098 -Li -0.83090540 7.20418589 8.38351589 -Li -0.32898899 2.74626950 2.16899538 -Li 0.24319135 8.34928609 6.22103994 -Li 0.60749925 3.85955250 4.35230597 -Li 5.14594793 0.25360046 0.90978371 -Li 4.73483936 4.91017440 9.67131452 -Li 1.54565114 2.66219005 6.65047991 -Li 1.07532321 7.03299680 4.00416011 -Li 2.21298904 4.19321102 10.98215120 -Li 2.55002732 -0.08493743 -0.19179517 -Cu 1.33601589 5.79670071 5.90033406 -Cu 1.61190304 1.34993878 4.81007870 -Cu 1.61522044 6.51125397 9.20110176 -Cu 1.95342554 2.22431219 1.52066875 -Cu 3.28073394 3.00997293 5.04240854 -Cu 2.81351465 7.33251947 5.84433872 -16 -Lattice="6.59337 0.0 0.0 -0.9086562394173169 6.530457242450025 0.0 -0.9086562394173169 -1.0438416021481425 6.446492573880216" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.45189310 0.39255196 2.39992827 -Li 2.04004772 2.66461197 0.75099637 -Li 0.22936319 1.99261477 2.73030213 -Li 2.42809184 5.03389549 4.06476018 -Li 2.91250902 2.60726030 5.49959073 -Li 4.64838686 3.46946123 3.70066774 -Li 1.15502860 0.35570563 4.93752016 -Li 4.41128594 1.88151934 1.11386794 -Li 0.26606356 4.53226558 1.93637893 -Li 3.56779632 4.92961577 1.62636792 -Li 0.28202329 3.79707694 5.18880010 -Li 4.34978460 1.04769682 4.27292992 -Cu 3.31757136 -0.19596701 -0.13281860 -Cu -0.43464200 3.33907528 0.01713683 -Cu 5.21882081 5.97842607 3.07539409 -Cu 2.31604434 2.69724394 3.32895851 +Lattice="5.30978 0.0 0.0 -2.1701433304684845 5.062779537894491 0.0 0.0 0.0 5.61507" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=60 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 2.62988113 0.46444980 3.57305729 +Li 0.71172994 4.56108797 0.67733974 +Li 0.05662044 0.92596146 2.62313514 +Li 3.29519351 4.16721979 -0.18402540 +Li 1.35985812 2.17356616 4.81287282 +Li 1.74774602 2.59660224 2.20925434 +Cu 4.25981762 1.22937442 5.17804268 +Cu -1.23356099 3.69892757 2.08146799 +20 +Lattice="6.70365 0.0 0.0 -0.21690725534576805 7.05421599081559 0.0 -1.586472086155684 -3.2120608744201085 7.5404718281927385" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=61 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 0.45932780 0.77960078 5.22410596 +Li 2.86693831 0.37111357 1.15744380 +Li 0.64490381 -1.52962303 6.34805508 +Li 0.16518477 3.71525112 4.24578406 +Li 3.49527150 0.53659049 3.57853553 +Li 4.82255636 2.17887590 5.48476182 +Li 2.49497443 3.56207192 5.51798153 +Li 4.41535072 -1.16980613 5.26122108 +Li 0.26181098 2.88580713 0.34927834 +Li 1.94434789 1.74386401 7.13702812 +Li 6.10928812 1.60554022 2.70723451 +Li 0.35826650 6.17377547 2.21936560 +Li 1.92951062 2.42737098 2.49744878 +Li 5.18600470 1.00526978 0.20278249 +Li 4.42873407 3.43706150 2.89295693 +Cu 4.88866416 -1.15308271 3.04179852 +Cu 3.60589112 2.58984973 0.80141512 +Cu 5.42769385 4.64843533 1.19271647 +Cu -1.05492343 3.67257652 7.39830446 +Cu 1.97003157 -1.13456890 4.55214329 +20 +Lattice="4.68065 0.0 0.0 -0.09028415892994855 7.082774597087381 0.0 -2.295181197619303 -3.5413883772178827 11.387812067464974" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=62 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 2.58797049 4.86958516 3.88514863 +Li 2.20437090 2.17594695 3.79696608 +Li -0.53290018 -1.99897686 10.26717274 +Li 0.74508106 2.02937661 10.26754720 +Li 0.80507566 0.90990811 7.62526015 +Li -0.83710630 -1.20252073 7.82917666 +Li 3.34213517 0.65166904 6.07771434 +Li 1.22513659 -0.78614771 5.78867464 +Li -1.70721758 2.20234038 8.83955406 +Li 1.69035182 -2.25131440 8.92548405 +Li 1.11001395 0.85842059 1.76363360 +Li 3.40469529 -0.59093790 1.64289896 +Li 3.96556569 1.61449675 0.09495927 +Li 0.66537271 5.34615745 0.24491471 +Li 2.28361832 3.51127679 1.33409389 +Cu 0.21629049 -1.37662895 3.79179325 +Cu -0.25391196 1.15425965 3.71848943 +Cu 0.49018668 2.47709611 5.83345483 +Cu -0.51587690 4.63111321 5.68836545 +Cu 2.30940504 0.03312505 10.04619653 +20 +Lattice="6.02005 0.0 0.0 0.0 8.11453 0.0 0.0 -4.057264999999998 7.027389119770943" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=63 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 1.94012243 -0.01113362 7.87673575 +Li 2.04275400 -2.73285853 3.10032401 +Li 2.04837230 2.78349386 3.07212619 +Li 4.18385499 6.71767361 3.86174251 +Li 4.15379521 3.86862978 -0.95706956 +Li 4.07337023 1.24653870 3.93507614 +Li 3.55010818 5.91868968 1.33844169 +Li 3.61833296 4.05912719 4.50963148 +Li 3.58647232 2.07059284 1.06830665 +Li 2.41670921 -2.05782829 5.81481374 +Li 2.31896875 2.18788287 5.83416258 +Li 2.27336832 0.07736386 2.25319846 +Li 0.02088636 5.60903061 -0.13281860 +Li 0.01968612 -2.82865216 5.04441224 +Li 6.00848517 1.12465582 1.85226151 +Cu -0.07198442 -1.36616524 2.39219485 +Cu 0.03436183 2.46389870 0.03240840 +Cu 5.98154177 2.66947144 4.80207412 +Cu 1.28985950 0.09312801 -0.08392175 +Cu 4.80236922 4.09039134 7.12494363 12 -Lattice="3.80842 0.0 0.0 0.0 8.2523 0.0 0.0 -4.126149999999998 7.146701439650324" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=65 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 4.17332995 3.65962096 3.74769066 -Li 1.73701511 3.20265713 1.31642416 -Li 3.01210661 5.55567362 2.07699434 -Li 2.89768065 -2.56783864 4.82727301 -Li 0.32867407 0.97469597 2.35360632 -Li 1.51772268 1.25418976 6.92488352 -Li 2.12676249 1.72087554 4.46726618 -Li 3.46446047 -0.53998764 6.45650771 -Li 0.89365303 -1.30427443 3.25862041 -Cu 3.76435441 7.13595741 0.47270773 -Cu 1.12766716 4.40487885 5.97964896 -Cu 2.35154031 1.04503218 0.54174129 +Lattice="5.82275 0.0 0.0 -2.9113749999999987 5.042649419885841 0.0 0.0 0.0 7.09649" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 1.95196675 1.62569018 4.74664407 +Li 3.60404229 0.80426245 -0.07253205 +Li 3.53801164 2.65219850 2.26943135 +Li 0.52297137 2.42085262 2.36804181 +Li -0.98488344 3.21180479 6.97311657 +Li 0.48413555 4.11368852 4.81153595 +Li 1.53537230 2.67538685 0.14656488 +Li -1.30777792 2.23278502 4.58851875 +Li 2.51596231 0.01109226 2.25039707 +Cu 2.91607771 4.92565807 -0.02916937 +Cu 0.00556353 0.18522782 2.36414671 +Cu -0.13863819 0.13918197 4.60890920 20 -Lattice="8.05068 0.0 0.0 3.9260809861312476 7.028466159322295 0.0 3.9260809861312476 2.3039891487970436 6.6401032036380405" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=66 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 11.97098685 8.73812770 5.75564540 -Li 13.16442927 6.36318925 6.37942866 -Li 13.61229573 7.46576690 3.88785621 -Li 10.82428003 4.92108759 5.85739710 -Li 11.56755163 5.69699354 2.58508863 -Li 9.53269984 7.76457965 4.69042526 -Li 7.63564342 6.76281072 2.79313206 -Li 7.90407789 4.42911905 5.51251197 -Li 9.74094190 3.61892228 2.20915456 -Li 4.15159594 3.83801320 1.01295764 -Li 3.92122693 2.67359700 3.33971847 -Li 5.30364806 1.62101701 1.13355849 -Li 7.77328946 1.66224443 2.42602883 -Li 6.44260598 5.36592777 0.93386018 -Li 5.39132520 4.30891439 4.55130169 -Cu 7.32350196 6.85276941 5.47444748 -Cu 10.04333892 2.70378948 4.79012601 -Cu 9.59092615 6.01800723 1.22250043 -Cu 2.95686176 1.76783525 1.10764344 -Cu 9.32840697 5.52557306 4.00546640 +Lattice="7.54967 0.0 0.0 3.7748337076594694 7.04459870059451 0.0 3.7748337076594694 2.183244680465758 6.697746898594769" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=65 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 2.49950173 4.29745151 1.53738505 +Li 12.80181009 6.46817776 3.03171734 +Li 5.25775900 2.81299376 3.59566843 +Li 10.05375571 4.87022367 5.17855773 +Li 12.67370333 4.72523741 5.05263892 +Li 2.39360156 2.63496717 3.67404060 +Li 9.90869729 6.35036273 3.20169591 +Li 5.07726008 4.31803076 1.33014138 +Li 7.49522975 4.33161811 5.91546287 +Li 7.58723919 4.84725366 0.63801530 +Li 7.48949873 2.34042638 4.45757615 +Li 7.44389693 7.15489931 2.11673666 +Li 7.57055446 6.58396298 4.78818549 +Li 7.56935544 2.52176004 1.79387963 +Li 7.53810388 4.58381132 3.20102125 +Cu 12.68429153 7.35756406 5.47940833 +Cu 9.92709173 7.22732392 5.40610450 +Cu 5.16809928 1.75652325 1.38521842 +Cu 2.44616142 1.91734346 1.24012904 +Cu 11.29358247 2.21637102 6.79530141 12 -Lattice="5.91817 0.0 0.0 -2.9590849999999986 5.125285563914952 0.0 0.0 0.0 7.26369" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=67 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.39339978 4.21761394 6.75863981 -Li -0.33161128 2.60243913 4.24922677 -Li 1.08490674 3.47001976 1.80446327 -Li 0.43462182 0.52914426 0.18021395 -Li 2.29471280 4.97562099 4.89675466 -Li -2.70711114 4.40685298 2.67944142 -Li 2.02832797 0.27232585 4.51161764 -Li 4.47787699 1.63519545 1.80134819 -Li 2.20323173 3.09437897 6.67118316 -Cu 2.45387339 0.21991716 1.61804666 -Cu 4.40737716 2.13781709 6.48832583 -Cu 1.88763338 2.97496925 3.94636143 +Lattice="4.07809 0.0 0.0 0.0 7.99082 0.0 0.0 -3.9954099999999984 6.9202531170687696" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=66 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 2.26723154 3.73721071 3.78140151 +Li 3.72922631 5.31517439 1.79002964 +Li 1.01611821 2.97334660 1.34322968 +Li 1.91478588 1.29683796 5.06023681 +Li 0.52536290 -1.29013490 5.35758421 +Li 3.16366432 -0.34565597 3.23504519 +Li -0.09080241 3.18075287 5.90040864 +Li 2.69614917 1.35360633 -0.14247482 +Li 1.30492492 -0.66233450 1.05131000 +Cu 0.03756980 2.01193099 3.55963099 +Cu 2.65855614 4.03205811 -0.00134972 +Cu 1.25359210 -1.84116065 3.20936839 16 -Lattice="6.06751 0.0 0.0 0.0 6.06751 0.0 0.0 0.0 7.43547" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=68 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.63391074 4.24762430 7.26111934 -Li 5.63557366 1.78264394 3.45520179 -Li 1.38561701 2.52625915 5.29053555 -Li 4.89407028 3.57165256 1.57317501 -Li 3.64219055 4.64848625 5.64323023 -Li 2.39328692 1.12641261 2.12941174 -Li 4.17064832 0.44300895 0.38568439 -Li 1.78348164 5.49002350 3.81437969 -Li 5.84352426 0.18063972 5.46150314 -Li 0.20711727 5.83789867 1.82969813 -Li 2.80403687 3.04943535 -0.00134972 -Li 3.09753137 3.28555696 3.59565064 -Cu 4.17992358 1.71250576 5.44378390 -Cu 1.92815890 4.23288388 1.87600433 -Cu 1.11371740 1.09517186 -0.14785220 -Cu 4.87024335 4.89616390 3.82344722 +Lattice="3.62377 0.0 0.0 0.0 9.60834 0.0 0.0 -4.804169999999998 8.321066528198175" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=67 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 3.42498415 2.05672328 1.32532306 +Li 3.52761572 4.83715177 5.87422708 +Li 3.53323401 7.55813665 1.11592411 +Li 1.61819976 8.14479594 3.00633147 +Li 1.58813998 3.16116593 -0.47161083 +Li 1.50771500 2.76759522 5.59870586 +Li 1.47262569 5.53156720 4.21464111 +Li 1.54085047 5.49758140 1.23176679 +Li 1.50898982 3.25997612 2.76364933 +Li 3.41315251 1.18003269 6.71432446 +Li 3.31541204 0.60104555 3.87401477 +Li 3.26981161 -1.57366124 5.90119120 +Cu 1.58431409 5.54451602 7.24563501 +Cu 1.58311386 8.39770341 -0.32242759 +Cu 1.55186290 0.31805984 1.13432513 +Cu 1.49207783 -0.04606436 5.65309019 +8 +Lattice="5.83392 0.0 0.0 2.9169600000000004 5.052322923646112 0.0 2.916960859080396 1.6841081372056683 4.982614020410432" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=68 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 3.53247744 3.12451058 2.43817227 +Li 6.96269997 5.49586422 2.34998972 +Li 7.36647951 1.52377345 2.32645598 +Li 4.76117290 1.04028792 -0.17704123 +Li 1.52874667 0.24137041 -0.30296004 +Li 2.48318384 3.43171165 -0.09904352 +Cu 5.74311803 3.22698516 0.97331657 +Cu 5.81134292 3.37496842 3.04930750 8 -Lattice="4.9801 0.0 0.0 0.0 5.69508 0.0 0.0 -2.8475399999999986 4.932083956584682" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.43293771 1.27506671 1.68148773 -Li 3.53556928 3.57979714 2.98409663 -Li 3.54118758 3.72725701 0.26090782 -Li 5.76255519 -1.04564407 1.15103713 -Li 5.73249541 -1.50205553 5.02620830 -Li 5.65207043 2.20874755 3.49928196 -Cu 1.95242754 -0.14123065 3.43462101 -Cu -0.27942679 0.00675254 3.14558132 +Lattice="3.20161 0.0 0.0 0.0 4.92159 0.0 0.0 -0.8864753573069276 9.063762606169005" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 1.87739661 2.96628388 6.71963080 +Li 0.37922318 1.03158899 2.38548696 +Li 3.57794576 0.46960427 6.64674367 +Li 1.87347548 3.59591207 2.32349853 +Li 1.85001486 0.73534012 4.40828671 +Li 0.16878488 3.00716338 4.51440885 +Cu 1.72641350 -0.39387721 8.65056854 +Cu 3.39544328 4.29451430 0.41728413 diff --git a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_3__29_1.wide.xyz b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_3__29_1.wide.xyz index decf776a..56c6536a 100644 --- a/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_3__29_1.wide.xyz +++ b/tests/assets/cli_rss/run_iter_0/initial_random_configs.Z_3_3__29_1.wide.xyz @@ -1,188 +1,208 @@ 20 -Lattice="7.95886 0.0 0.0 3.9794300000000007 6.892574945163816 0.0 3.9794293073988274 2.2975245818477985 6.543963496048889" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=70 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 4.37510884 5.09906313 4.19266962 -Li 9.47941116 1.16607857 4.10448707 -Li 10.38195438 7.55950914 4.08095332 -Li 6.46506914 5.45193968 0.37810408 -Li 7.97485816 2.61145829 0.25218527 -Li 9.45887604 5.38279894 0.45610179 -Li 5.32983770 2.76786764 5.38523146 -Li 10.66546843 3.24661585 5.09619176 -Li 7.71345390 7.64728014 5.12356722 -Li 2.66019047 3.00477817 -0.15129151 -Li 3.93314796 0.92406292 -0.12347186 -Li 5.21657965 3.17115231 -0.24420650 -Li 1.73111589 0.79811889 1.32399004 -Li 6.26252661 1.05790593 1.47394547 -Li 3.97365350 4.88431845 1.30895645 -Cu 2.78364114 2.96088634 2.71814687 -Cu 3.96131322 0.79326515 2.64484304 -Cu 5.11720399 2.84836288 2.67360227 -Cu 8.06195948 4.68817770 4.38345170 -Cu 7.92793853 4.62817617 2.26505199 +Lattice="4.34148 0.0 0.0 0.0 10.72968 0.0 0.0 -5.364839999999997 9.292175454477817" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=70 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 3.39752600 -1.23823421 8.43587043 +Li 3.50015758 2.47353410 6.14357921 +Li 3.50577587 -1.19579979 3.99930992 +Li 1.04788141 7.81544874 3.07860957 +Li 1.01782164 3.90096978 5.07342631 +Li 0.93739666 4.03915018 0.95249862 +Li 2.61039438 6.39168873 4.88690128 +Li 2.67861916 6.21038502 1.12185853 +Li 2.64675851 3.36906096 3.17240634 +Li 1.67785301 0.77872833 7.99867273 +Li 1.58011255 -1.82164348 6.00332003 +Li 1.53451212 1.25033359 4.42975469 +Li 4.36236636 -4.16393358 6.73990109 +Li 0.01968612 8.00977979 0.01713683 +Li -0.01156483 1.36676306 2.27160356 +Cu 4.26949558 -1.05920908 1.86053119 +Cu 0.03436183 1.84998640 0.03240840 +Cu -0.03850823 4.28400259 7.59852411 +Cu 3.57704458 0.09312748 6.11086219 +Cu 0.83661414 5.39796688 3.19494602 24 -Lattice="7.22087 0.0 0.0 -0.8074963888655654 7.175577547408227 0.0 -3.2262946457541446 -3.570267163027063 8.910573430110366" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=71 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.87119234 1.05205833 4.18667270 -Li 4.50156115 2.78600431 4.76525589 -Li 3.05464734 -0.55815590 5.93325204 -Li 2.28648408 6.36652811 2.88380097 -Li -0.78572725 -0.32710520 1.53410936 -Li 3.08649829 2.68400102 7.23539702 -Li 5.04758969 -1.50417729 4.66593376 -Li 2.04298476 1.39023366 4.24872973 -Li 4.40949851 -1.77708620 7.73683290 -Li 1.75599225 0.60564071 1.02947180 -Li -0.01877325 2.92355537 6.00919739 -Li -1.42303765 4.03492726 2.77794195 -Li 1.77204756 2.86683497 2.16776760 -Li -0.35884532 -1.41373423 6.62712406 -Li 0.64276803 -1.15700282 3.99375560 -Li 1.92209923 4.08345861 4.87467785 -Li 0.63743044 4.98270756 1.07708135 -Li 0.98691310 4.71382716 7.92706810 -Cu 4.29590159 1.03199639 1.20441262 -Cu -2.79310917 0.73435418 7.71979357 -Cu 0.63653546 2.34989981 8.31275166 -Cu 5.34453011 4.63158738 0.62281228 -Cu 3.65081718 4.73172554 1.94508555 -Cu 0.90244704 0.61886442 7.15545514 -16 -Lattice="6.6797 0.0 0.0 0.0 7.16243 0.0 -3.339850444981753 0.0 6.662296796905342" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=72 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -1.93950619 3.83328161 5.40352977 -Li 5.48133015 0.24247770 1.30012218 -Li 2.14709885 6.97328044 5.29181348 -Li 1.40492799 3.26898019 1.27696290 -Li 5.35322339 3.12399394 1.15104410 -Li -2.04540636 6.79525385 5.37018565 -Li 1.25986958 0.12466267 1.47010076 -Li 1.96659994 3.85386086 5.19628610 -Li 3.28541186 6.73395032 2.89228074 -Li 0.03756922 0.37950807 3.62574733 -Li -0.06017124 3.32687088 3.65356698 -Li 3.23407904 4.10304143 2.88529573 -Cu 1.17282443 5.17585549 3.41016818 -Cu 2.20759760 1.86445416 3.13644684 -Cu -1.16350271 5.34171213 3.39513459 -Cu 4.41980301 1.74454362 3.22502223 -8 -Lattice="5.8011 0.0 0.0 2.9005500000000004 5.023899969893907 0.0 2.900552345346694 1.6746346773845138 5.3967666539609676" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=73 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.87863094 2.79296203 1.47365523 -Li 2.60817376 0.15711585 1.38547268 -Li 4.57474195 2.11332436 1.36193894 -Li 10.27217837 4.61561199 3.94130730 -Li 7.65425746 3.70041816 3.81538849 -Li 8.20074372 6.41672035 4.01930501 -Cu 8.61084868 4.88267023 1.99167029 -Cu 2.87797362 1.68138687 3.40918643 +Lattice="4.36512 0.0 0.0 -0.9595725431431634 7.8651105204787655 0.0 -1.9950546138790664 -0.9717365048081578 10.574908827524853" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=71 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 2.91786323 5.33579012 7.61646564 +Li 1.11583864 5.55431976 0.49235422 +Li 1.14109294 6.68708850 6.04205968 +Li -1.03919383 2.19980138 9.31532402 +Li 3.16959504 3.82317559 0.08144033 +Li 0.91638674 4.93432638 3.27533406 +Li 0.89632211 5.22878928 9.62526808 +Li -1.21754836 6.93376031 9.56969382 +Li -0.29470331 0.09765617 6.81156956 +Li 2.91601636 0.46238482 2.50724471 +Li -3.44019529 8.11265815 8.50091187 +Li 0.93941436 4.02612552 5.58479949 +Li -0.95919875 1.49601984 4.76557222 +Li 3.16995582 6.11745788 2.04601134 +Li 3.14681221 3.45850443 2.75166725 +Li 0.62846570 -0.23079438 4.05425205 +Li 1.00991493 2.68972102 1.47915216 +Li -1.19118390 5.24861581 4.94121205 +Cu 1.73047674 1.80766329 6.57746712 +Cu -0.89730622 3.03813359 7.10244920 +Cu -0.31181644 8.23163729 1.24534476 +Cu 3.25332508 1.61481534 0.44318254 +Cu 0.99291213 3.25058795 8.37475522 +Cu 1.13599206 2.30951551 4.00903260 24 -Lattice="4.44808 0.0 0.0 0.0 10.97895 0.0 0.0 -5.489474999999997 9.508049606879164" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=74 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.17036828 -0.48006566 3.46350771 -Li 4.23838623 -2.33637763 8.18904150 -Li 2.76131134 2.85594335 7.35795868 -Li 3.38163913 3.13017203 1.24902144 -Li 0.38619299 8.07734795 1.93065171 -Li 1.78846119 4.92195376 6.14073548 -Li 2.50393836 5.92039559 0.91191058 -Li 1.08946950 3.12822366 3.73337987 -Li 4.02299568 7.29642046 4.75174986 -Li 1.89090904 -2.42806803 5.60302555 -Li 3.27586221 1.98108102 4.63985066 -Li 0.26487496 0.65440545 8.62061954 -Li 1.87544793 -4.05044690 8.07747921 -Li 4.83963451 3.62193808 8.75811502 -Li 3.32569037 0.27627809 1.91697100 -Li 2.52153401 8.99150255 0.87278363 -Li -0.33750656 5.61955944 7.47563480 -Li 1.07231657 1.56730292 1.35891942 -Cu 1.20640083 4.35456134 1.56707690 -Cu -0.41031355 4.82169035 5.08959527 -Cu 2.53807708 7.39986011 2.75437765 -Cu 3.22515846 -0.61965731 4.65163285 -Cu 4.82027130 2.02930540 6.67920206 -Cu 1.79757352 -1.19190101 8.01085461 -8 -Lattice="5.41855 0.0 0.0 2.5363331574472947 4.832297803823088 0.0 1.0050593489383075 0.5924712947926957 6.277819467463075" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=75 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 4.49034502 2.00028333 1.44143063 -Li 1.66932977 1.56678047 0.41131149 -Li 8.42370804 4.81057409 2.91735730 -Li 6.06112724 3.22461178 3.13485392 -Li 6.95246924 4.09774763 0.33955982 -Li 4.48249802 3.66677525 5.42356629 -Cu 2.54185797 0.56460038 2.64991633 -Cu 1.67611098 1.27124758 4.39250457 +Lattice="4.76286 0.0 0.0 -1.2436573189197642 7.215293544215461 0.0 -1.7080489119826316 -2.5834052588361276 11.566205945706345" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=72 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 1.77536499 5.76213945 3.80105125 +Li 1.67572159 5.79246433 0.38277526 +Li 1.48069889 2.30957311 9.92089791 +Li 2.70844118 4.03279316 5.57344649 +Li 2.49807014 -0.28051739 9.01785700 +Li 0.40560057 2.51389932 5.06804130 +Li -0.19183518 3.52489167 0.38015135 +Li -0.38105283 0.89556884 2.98714041 +Li -0.45032319 3.23411550 7.40839260 +Li -0.94998726 5.44584014 1.97050734 +Li 1.74153360 4.88550009 8.10411324 +Li -0.76148873 6.37822741 4.77523807 +Li 2.55774327 2.53531011 1.47930810 +Li 0.19714057 -0.21929167 10.61261308 +Li 1.97398082 1.94332326 7.13634190 +Li 0.38769114 0.35390480 0.43243325 +Li -1.57757307 -0.43864132 6.35059413 +Li 0.64660523 -1.36547366 7.62998061 +Cu 2.27977545 1.02437989 4.26450672 +Cu -1.43463222 3.70217131 9.86507664 +Cu -0.17582230 0.88769617 8.31275439 +Cu 1.56830185 -2.16167153 10.32273570 +Cu 0.58619166 3.84820581 2.84801583 +Cu 2.12074426 0.34782171 2.28728172 +20 +Lattice="3.6709 0.0 0.0 -0.6203210021756755 9.000939878610442 0.0 -1.58842761515538 -3.0926548990225964 12.315809984185503" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=73 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li -0.23529455 3.96784635 8.54798252 +Li 0.61505919 5.38930320 1.55744737 +Li -0.12768780 1.03821916 8.23076093 +Li -0.23168810 1.97297236 10.75197725 +Li -0.74795723 -0.17834300 12.36624175 +Li 2.62064711 -1.16986314 6.07215834 +Li 0.80405085 3.47077523 6.15396821 +Li -2.00987235 4.10154613 10.95229157 +Li -1.11675741 6.25162550 9.62682827 +Li 2.37660028 5.53167268 3.65635031 +Li 0.96035109 1.72926011 4.27466995 +Li 0.11567072 0.15197967 2.03789195 +Li 1.45747167 7.56602266 0.54111976 +Li 1.56951719 -0.92211782 8.59397405 +Li 0.16479210 6.04654288 6.69570965 +Cu -1.01257657 1.86942109 6.16738763 +Cu 2.44011088 3.49640384 2.09978090 +Cu 0.44713155 3.80905655 3.61439704 +Cu 1.65348510 2.51276836 9.06375942 +Cu 1.30430634 -1.21958695 11.15189426 +12 +Lattice="6.5486 0.0 0.0 -3.274299999999999 5.671253959222776 0.0 0.0 0.0 6.88327" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=74 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 2.12640831 2.87848757 4.80313552 +Li 3.15771714 0.32893457 4.71495297 +Li 4.89867024 2.50333353 4.69141923 +Li -0.56465709 2.30350771 1.23426109 +Li 1.57292343 3.76900673 1.10834228 +Li -0.98604286 4.93104057 1.31225880 +Li 1.01674234 0.95693593 6.65459892 +Li 5.02121008 0.41683155 6.36555922 +Li 3.61712927 4.17410118 6.39293468 +Cu -2.01797909 4.60022272 3.61412203 +Cu 0.20597721 1.74618092 3.64194169 +Cu 1.68362993 5.20352272 3.52120704 16 -Lattice="5.36072 0.0 0.0 0.0 7.33238 0.0 -2.6803579264568294 -1.6063137968301924 6.814898784119469" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=76 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.03721336 0.81025326 2.88519377 -Li -1.83523724 4.46685435 2.79701122 -Li 4.13206835 6.42403695 0.22296685 -Li 1.44082963 2.63476170 0.22334131 -Li -1.36986952 -0.94357036 4.92674874 -Li 1.33783956 2.81266456 5.13066525 -Li 0.09866582 2.71630782 2.83014049 -Li -0.21204422 6.53048101 2.54110080 -Li 4.21036745 4.07321055 5.91179268 -Li 1.13348775 0.33586442 5.99772266 -Li 3.75522828 2.06252427 4.50420476 -Li 1.43955270 5.62574094 4.38347011 -Cu 4.52176396 3.70470409 0.53565005 -Cu 0.87952893 0.30832776 0.68560548 -Cu 1.23944650 4.79836860 1.39507223 -Cu 4.03772519 1.11622509 1.64863666 +Lattice="4.26226 0.0 0.0 0.9933511780174303 4.144890076314616 0.0 0.19766881688122476 0.15589348027014993 14.753992407522855" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=75 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 4.68285878 0.50049850 1.29201479 +Li 1.83109789 4.44026739 8.58082845 +Li 2.63237553 0.97576296 13.71095720 +Li 1.40637461 2.07250352 6.33433546 +Li 1.37930785 4.13232948 12.06628426 +Li 4.36535248 0.13090572 4.89320457 +Li 2.19964356 0.91965642 3.57257913 +Li 1.64173527 2.06482598 10.66053563 +Li 3.75549472 3.86237294 10.02966763 +Li 4.57189633 2.66943878 2.73860140 +Li 4.84388367 3.02936561 14.38033159 +Li 3.70413931 4.11047173 6.88260074 +Cu 2.55923411 2.01335906 15.75322698 +Cu 2.66092023 1.94944938 8.52618621 +Cu 3.65587882 2.45840341 12.09038827 +Cu 3.10389354 2.86247606 4.96695649 +16 +Lattice="4.62996 0.0 0.0 0.0 6.95703 0.0 0.0 0.0 10.09343" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=76 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 3.48873949 4.45633597 3.63714562 +Li 1.34319491 5.94196726 3.54896307 +Li 3.59698936 2.56361107 1.42739080 +Li 1.24514792 0.94530563 1.42776526 +Li 1.21508815 2.29553957 6.34856145 +Li 3.38283933 0.89036429 6.55247797 +Li 1.10008951 4.32893203 8.76565664 +Li 3.41649045 5.97213542 8.47661695 +Li 1.03688914 0.01109226 7.45497314 +Li 3.57620239 -0.06006387 2.49418813 +Li 3.47846193 3.66374282 7.56872278 +Li 0.98555632 3.56076949 2.40127314 +Cu 2.33586636 5.02180549 0.50167055 +Cu 2.33466612 1.81310416 9.47607767 +Cu 2.30341517 1.70914713 4.26437364 +Cu 2.24299558 5.17170862 5.78691638 12 -Lattice="4.33248 0.0 0.0 0.9279502297389981 6.073681789222032 0.0 0.6531073467098572 1.2728653348236294 8.368188142786819" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=77 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.10440481 3.25318517 2.57933073 -Li 1.59527586 4.68970221 6.50680401 -Li 4.20359896 3.77074399 8.28865247 -Li 3.11985819 6.82406722 6.53986138 -Li 2.23112457 -0.26753383 0.61638484 -Li 3.55342690 3.21989764 5.72870228 -Li 2.55408484 5.20239221 4.33758864 -Li 0.94599688 6.39776806 2.20930739 -Li 1.38897606 2.30892420 4.33715832 -Cu 1.22476504 4.41193280 0.39997223 -Cu 4.75095652 6.58197201 4.85918600 -Cu 1.12049557 2.27122301 1.07159332 -20 -Lattice="5.18761 0.0 0.0 0.0 9.50835 0.0 0.0 -4.754174999999998 8.234472648073769" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=78 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 5.09209422 1.40265196 2.10911091 -Li 5.19472579 7.00624379 0.18112072 -Li 5.20034408 5.89313238 5.93864791 -Li 2.50287173 6.42186783 0.65451744 -Li 2.47281195 5.47575507 5.07859684 -Li 2.39238697 2.02594920 2.31371835 -Li 1.54396654 1.29140651 6.25134845 -Li 1.61219132 -1.24228828 6.28030598 -Li 1.58033067 -0.17250352 3.82628157 -Li 3.83316403 -1.85293410 4.09040966 -Li 3.73542357 2.26817784 4.62066225 -Li 3.68982313 -0.20782530 7.60526993 -Li 3.45659377 3.47396703 6.64371102 -Li 3.45539354 1.87858283 -0.19287187 -Li 3.42414259 8.75774441 1.52009952 -Cu 0.76160381 2.97528089 4.07388154 -Cu 0.86795006 4.38483817 0.66488507 -Cu 0.79508000 6.61234585 3.69499430 -Cu 5.40084862 0.09312801 -0.08392175 -Cu 4.68335774 4.78730182 2.84237845 +Lattice="6.20039 0.0 0.0 1.6707475639784062 6.176085351082854 0.0 2.2035229970478465 1.6072546301598492 6.975863184109262" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=77 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 4.39161072 4.89390505 4.05330304 +Li 8.55075627 4.66160921 5.99222471 +Li 2.10344686 3.70945275 0.77493341 +Li 7.78164130 1.12905769 3.84756453 +Li 5.36978697 3.33999778 5.91082366 +Li 5.04105537 1.67834135 4.01158718 +Li 2.85611264 6.30690597 1.50849892 +Li 4.72191376 4.37074733 1.23219366 +Li 5.70326455 6.42944922 5.85356149 +Cu 3.14988154 2.39836988 5.31085808 +Cu 1.78413843 4.94421720 3.05271876 +Cu 5.08412893 1.14875775 0.13471460 20 -Lattice="7.28295 0.0 0.0 -0.1801760879955702 7.28072093132367 0.0 -0.1801760879955702 -0.18469007059006404 7.2783780375602944" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=79 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.50050271 0.04133618 5.89122038 -Li 0.19629540 5.78969391 0.57629845 -Li 5.96816298 0.67149892 0.15599703 -Li 5.11572323 7.51056732 4.76484614 -Li 7.45357455 4.48544539 5.19474285 -Li 4.43531461 5.07288601 7.70795334 -Li 0.85788524 2.34958126 0.15144940 -Li 2.44400165 -0.01398538 0.86734263 -Li -0.13619191 0.95804720 2.37503465 -Li 1.39228369 2.74981826 3.80679059 -Li 2.71533660 3.98383550 1.51931307 -Li 3.62300947 1.52965931 2.78420037 -Li 3.60758604 1.82412293 -0.49064187 -Li 1.95042485 -0.37608517 3.64246782 -Li -0.50912434 3.54537430 1.86251078 -Cu 2.46034446 4.69123418 6.28775036 -Cu 4.70756157 5.93655388 2.83712773 -Cu 5.95686639 2.61377959 4.95376103 -Cu 3.77672809 3.85879219 3.77850895 -Cu 4.93748745 5.12600943 5.32130975 +Lattice="4.31665 0.0 0.0 -0.5214086035338715 6.692048049518238 0.0 -0.772801456173477 -2.7283668587906242 14.707493329935225" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=78 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 1.84662434 3.26099121 10.25491150 +Li 2.47070742 -0.55209399 10.17771986 +Li 1.56637857 4.86285872 7.86463386 +Li 0.23993396 2.72778410 12.68167562 +Li 3.48561771 0.99395547 6.19803101 +Li 1.57047798 1.20728301 8.37894790 +Li -0.05771235 1.07889377 10.67214132 +Li 1.85995583 3.66792060 1.62480847 +Li 2.88560091 5.31640499 4.45512477 +Li 1.34061090 2.72511731 6.07272988 +Li 0.09989490 -1.79053044 10.93281853 +Li 1.19732103 -0.25375491 5.68415897 +Li -0.49080868 2.75962028 8.28088387 +Li 3.54752309 -1.66142574 13.46757629 +Li 1.02525920 1.82044984 3.43503290 +Cu -0.39376116 -0.03275283 2.67437299 +Cu 2.22316730 1.21940541 11.82419853 +Cu 2.87004534 2.71120906 14.73629712 +Cu 2.15516877 0.34799959 13.70028662 +Cu 2.65379512 1.43966820 0.99752368 +24 +Lattice="3.93193 0.0 0.0 0.0 7.64461 0.0 0.0 -0.4712055320128034 13.042050515935005" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=79 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=0 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 1.27599949 6.22078516 1.98119906 +Li 3.34459606 0.91537754 11.10220662 +Li 3.32030141 3.52491450 12.07489903 +Li 1.25067114 3.67889167 0.87363107 +Li 0.83145920 7.95570421 3.86013762 +Li 2.71699922 -1.07491088 9.04084584 +Li 1.26856802 0.31392888 13.19481167 +Li 3.30275780 6.72499804 -0.14867110 +Li 1.34645924 2.51054656 7.00578197 +Li 3.40443231 4.61388630 5.89199981 +Li 1.13401625 2.87551484 10.42951925 +Li 3.05438081 4.56537194 2.48909717 +Li -0.50768496 1.26506988 1.74187704 +Li 1.45707981 5.78621423 11.18449170 +Li 2.83839673 2.21823711 4.70598427 +Li 0.81201213 4.87899311 8.29392627 +Li 3.45780481 0.42529770 6.94761007 +Li 1.41896975 6.50411056 6.18801647 +Cu 3.09345697 4.39533338 9.69465428 +Cu 0.99347078 2.90432544 3.36102899 +Cu 2.72531920 6.59038347 3.78322458 +Cu 0.68765096 0.64570768 9.28381644 +Cu 3.10552160 2.27398980 8.94965782 +Cu 1.08224563 5.03590752 4.28235995 diff --git a/tests/assets/cli_rss/run_iter_1/DFT_evaluated_fitting.ALL.xyz b/tests/assets/cli_rss/run_iter_1/DFT_evaluated_fitting.ALL.xyz index d2a6fba2..25415937 100644 --- a/tests/assets/cli_rss/run_iter_1/DFT_evaluated_fitting.ALL.xyz +++ b/tests/assets/cli_rss/run_iter_1/DFT_evaluated_fitting.ALL.xyz @@ -1,528 +1,545 @@ +24 +Lattice="4.324727612486859 7.547841214942326e-15 0.0014470306661545937 2.162363806243438 4.369806212098235 0.000723515333084728 1.9281190809615152 -4.594044670803201e-14 19.01050308649087" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=1 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="12 C2/m -C 2y @ 0.01" optimize_pressure_GPa=0.03651276067310389 optimize_config_type=optimize_mid optimize_energy=-46.79967793564391 optimize_stress="0.41595411383079745 0.3142585844696808 0.7491067352356219 -4.985457971945173e-16 0.0815913530860166 -1.904915373284508e-15" optimize_virial="_JSON [[-149.43255853845608, -1.7915446903771226e-11, -29.311898213892384], [-1.787814341014382e-11, -112.8981845797565, -6.777911565336581e-12], [-29.31189821389257, -6.764588889041079e-12, -269.11847327031074]]" E_per_atom_dist_to_nearby=0.9465161358437095 _ConfigSet_loc=" / 0 / 0" vasp_rundir=run_iter_1/run_VASP_xb0xbpr7 REF_energy=-40.40279943 REF_stress="0.7223699013983267 0.6777032987835245 0.7350144726191227 0.0008301964419726978 -0.02199503047448288 0.007916995607928922" pbc="T T T" +Li 4.55004495 2.99218773 5.15751829 -1.26472439 -0.77192989 -5.89808464 0.08744574 0.61251784 0.23833455 +Li 6.02752936 2.99218773 13.85587885 1.26472439 -0.77192989 5.89808464 -0.04423890 0.62984876 -0.28053939 +Li 3.86516555 1.37761849 13.85515534 1.26472439 0.77192989 5.89808464 -0.08744995 -0.61250930 -0.23837126 +Li 2.38768115 1.37761849 5.15679478 -1.26472439 0.77192989 -5.89808464 0.04423652 -0.62985740 0.28050197 +Li 6.21011731 3.05089533 10.36187186 -0.07308181 -0.02706398 -5.69754181 0.28250780 0.49145395 0.89156912 +Li 4.36745699 3.05089533 8.65152528 0.07308181 -0.02706398 5.69754181 -0.23227210 0.47607199 -0.90810815 +Li 2.20509319 1.31891089 8.65080177 0.07308181 0.02706398 5.69754181 -0.28250374 -0.49145417 -0.89157854 +Li 4.04775351 1.31891089 10.36114835 -0.07308181 0.02706398 -5.69754181 0.23227005 -0.47607237 0.90809748 +Li 3.26601554 2.98277684 17.90818313 -1.31543287 0.03103145 -0.52868602 0.03802367 0.68784646 0.30060133 +Li 2.98683116 2.98277684 1.10376698 1.31543287 0.03103145 0.52868602 -0.04162157 0.68860447 -0.34709268 +Li 5.14919497 1.38702938 1.10449050 1.31543287 -0.03103145 0.52868602 -0.03801789 -0.68785671 -0.30051998 +Li 5.42837934 1.38702938 17.90890665 -1.31543287 -0.03103145 -0.52868602 0.04161732 -0.68859727 0.34717285 +Cu 4.03740742 3.21649304 12.23391813 -0.49081150 0.02503812 1.67115920 -0.24629257 -0.93599059 -0.36149237 +Cu 2.21543928 3.21649304 6.77803199 0.49081150 0.02503812 -1.67115920 -0.00438236 -0.92380041 0.37313994 +Cu 4.37780309 1.15331318 6.77875550 0.49081150 -0.02503812 -1.67115920 0.24628578 0.93599714 0.36148711 +Cu 6.19977122 1.15331318 12.23464164 -0.49081150 -0.02503812 1.67115920 0.00438973 0.92379331 -0.37314622 +Cu 4.83185234 1.11939098 3.52183225 -2.74742415 -1.15876448 -4.32652216 0.75820865 -0.04451107 1.23946144 +Cu 5.74572197 1.11939098 15.49156489 2.74742415 -1.15876448 4.32652216 -0.77217511 0.01796803 -1.26150377 +Cu 3.58335816 3.25041524 15.49084138 2.74742415 1.15876448 4.32652216 -0.75819589 0.04448328 -1.23947312 +Cu 2.66948854 3.25041524 3.52110874 -2.74742415 1.15876448 -4.32652216 0.77218845 -0.01794641 1.26150004 +Cu 2.74372251 1.16801163 2.64295638 0.10118012 -2.80093741 -3.26567531 -0.74930467 -0.64435201 -0.90752437 +Cu 3.50912418 1.16801163 16.36899373 -0.10118012 -2.80093741 3.26567531 0.76842292 -0.69819851 0.95037844 +Cu 5.67148799 3.20179459 16.36971725 -0.10118012 2.80093741 3.26567531 0.74928110 0.64431887 0.90750209 +Cu 4.90608632 3.20179459 2.64367990 0.10118012 2.80093741 -3.26567531 -0.76842300 0.69824212 -0.95039651 +20 +Lattice="5.8610288807902595 0.0020141396085810144 -0.0006097266534161903 1.049488007129915 6.180978241579618 -0.0036382821957961333 1.3893631396857298 2.156103215675738 8.664905748698109" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" optimize_pressure_GPa=0.14728814123763798 optimize_config_type=optimize_mid optimize_energy=-41.366425226540954 optimize_stress="0.6367346874357713 0.6960101465590802 0.5271769780170651 0.06025080645770353 0.02503829104773244 -0.044109799312988085" optimize_virial="_JSON [[-199.89273852157012, 13.847570666863437, -7.86037365984751], [13.847570666863422, -218.50132713011337, -18.914783407615488], [-7.860373659847568, -18.91478340761542, -165.49883632967055]]" E_per_atom_dist_to_nearby=0.25851511323217347 _ConfigSet_loc=" / 0 / 1" vasp_rundir=run_iter_1/run_VASP_3s2e1iu6 REF_energy=-33.61526446 REF_stress="0.6812744470238122 0.6766155565350266 0.6867443965513644 7.913631890140236e-05 0.00032106206851473734 0.00987785850482434" pbc="T T T" +Li 6.55295467 7.86907000 8.84389477 1.37330247 3.61307483 1.85084309 -0.27795848 -0.14738883 0.09978906 +Li 1.85444930 2.59120298 0.02715270 -3.53522668 0.55121282 1.57132979 0.10845065 -0.12509265 -0.23874828 +Li 2.31112500 4.88158642 5.53768759 0.73420147 2.44481853 0.90179168 -0.00475219 -0.11543331 -0.12115677 +Li 4.03492463 0.96692258 2.41319842 -5.64534674 -1.72217515 0.82367867 -0.08999422 0.09115743 0.05502395 +Li 5.82521734 5.50260652 4.40534203 0.26958761 -1.05069259 -1.99289174 0.22523411 -0.13289416 0.21973906 +Li 4.17479527 3.36826578 4.33455669 -0.17829730 2.51318575 0.88705913 0.18824470 -0.19158604 -0.15863029 +Li 6.98945779 2.92679865 6.99270553 -1.12677132 -1.13821516 -2.13019929 0.26398116 0.36958505 -0.37783272 +Li 6.04153225 7.58887409 6.13747009 0.65139739 0.21656504 1.94731725 -0.16821953 0.02417231 0.02358162 +Li 0.99453757 4.75525286 2.03900547 -2.19155255 -1.40280826 -3.38775809 0.14634407 -0.22579677 0.09761945 +Li 2.44468867 1.25937565 5.24471430 0.49633045 -2.42960487 1.20116645 -0.19824366 -0.09506723 -0.12516070 +Cu 4.30991900 1.99173187 0.08869131 1.69332789 0.19626004 -2.81098623 -0.42940504 -0.21779617 -1.24674729 +Cu 3.99273585 3.88418991 1.36567451 2.58596421 5.07600593 0.65294373 0.31551207 1.05478037 1.11805558 +Cu 5.86151295 2.54048464 1.66331379 -0.87870789 -0.69920809 0.25981518 0.46214240 1.35692194 0.55825415 +Cu 6.56226823 2.71780869 4.21416555 -1.14495717 -0.56107560 3.27637154 -0.42747461 0.90169263 1.40206154 +Cu 6.57258465 0.80272988 2.95412895 2.95017472 -0.77826010 -1.41988250 -0.05503009 -0.94956207 1.39052575 +Cu 2.41709405 2.81891985 2.67387845 0.96306767 1.80052135 1.10557902 -0.05798138 -0.26291342 -0.04486338 +Cu 2.17002113 6.69131724 7.24059638 -0.49938971 4.17687652 -1.48233451 -0.42602834 -0.54908240 0.02046428 +Cu 2.72819743 4.91061374 -0.21414348 1.47547408 -1.64338385 0.22829977 0.48494716 0.11816832 -1.14274046 +Cu 3.50255723 5.58069815 3.49719089 -0.22107202 -5.13405347 -0.12989739 0.27525299 -0.74279795 -0.58296856 +Cu 0.60299919 0.51908415 0.69957787 2.22849341 -4.02904368 -1.35224556 -0.33502174 -0.16106706 -0.94626600 +20 +Lattice="5.818803232529774 0.004714836237765255 -0.003389202891362491 1.0448109876634366 6.133063514885982 -0.012263423593286664 1.3762580170964924 2.1284436360198504 8.615994778445748" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" optimize_pressure_GPa=0.14728814123763798 optimize_config_type=optimize_mid optimize_energy=-48.07672677568942 optimize_stress="0.688123840271274 0.6965901465649829 0.5381335979193872 0.06201298736103983 0.044711833267828786 -0.04630329713574721" optimize_virial="_JSON [[-211.67391840073725, 14.24336691449788, -13.753816381293746], [14.243366914497882, -214.2782406501501, -19.075828009783574], [-13.753816381293836, -19.0758280097836, -165.53538858612703]]" E_per_atom_dist_to_nearby=0.2216530175743583 _ConfigSet_loc=" / 0 / 2" vasp_rundir=run_iter_1/run_VASP_w9gtt5yi REF_energy=-33.54193473 REF_stress="0.6937143670621212 0.6731334663911731 0.6856610478509362 -0.0020671324540650795 -0.0034005516678177207 0.01232047047356341" pbc="T T T" +Li 6.54332700 7.83975159 8.81252530 1.76856385 4.44823219 1.86691746 -0.41691606 -0.17980005 0.02727370 +Li 1.82539645 2.58804802 0.02360839 -4.09694960 0.34952171 1.41234895 0.14627683 -0.17256323 -0.27794026 +Li 2.30528754 4.86247495 5.51036369 0.41767226 2.53893859 0.70885199 -0.01649977 -0.17364429 -0.07517582 +Li 3.94644250 0.94403088 2.37643060 -5.19272673 -2.14570459 0.55845243 -0.06409934 0.13465079 0.14136560 +Li 5.82242638 5.43591200 4.33498812 -0.15444529 -1.09342564 -2.14253379 0.18044083 -0.06820938 0.20137339 +Li 4.15126608 3.36957797 4.29847998 0.04931147 2.00016830 1.02255958 0.21462583 -0.38358009 -0.01106939 +Li 6.92694101 2.88213900 6.94884414 -0.74699798 -0.95703441 -2.08132688 0.33951677 0.54435616 -0.37759046 +Li 6.00618083 7.50478901 6.12168147 0.36375665 0.42727211 1.46534975 -0.40666959 0.06616946 -0.07737905 +Li 0.93261304 4.69438075 1.97229460 -2.34327704 -0.49821451 -2.89406789 0.18964994 -0.14363885 0.19764835 +Li 2.41557757 1.21365322 5.18672839 0.76854751 -2.64781706 1.66435224 -0.11705601 -0.05722854 -0.12606171 +Cu 4.31006068 2.00228733 0.10951210 1.86861217 0.31991325 -2.92733899 -0.59036335 -0.45618935 -1.64054673 +Cu 4.02220300 3.87653136 1.35723664 2.33744388 4.75410019 0.64861498 0.08098155 1.25586542 1.26676069 +Cu 5.83723469 2.52945641 1.66035433 -1.72344947 -1.00467122 0.96730221 0.71480088 1.22192204 0.87428000 +Cu 6.47422055 2.64900913 4.18407554 -1.60303083 -0.81472517 3.42748711 -0.39512122 1.18017227 1.47292866 +Cu 6.54132957 0.79637212 2.92229793 4.11015415 0.22255304 -1.00151296 0.06674740 -1.23800347 1.72345177 +Cu 2.39574305 2.85102377 2.66367358 0.70545225 1.60002770 1.00316940 -0.02368383 0.00750573 -0.01450091 +Cu 2.11179287 6.67918761 7.18039536 -0.85712865 2.87873942 -1.54212474 0.16893097 -0.77248816 0.39469956 +Cu 2.74944888 4.87798665 -0.20097896 1.88243589 -0.98590041 0.11699579 0.01684662 0.09767824 -1.47813347 +Cu 3.45359119 5.45193033 3.43220298 -0.39345042 -5.54916454 -0.29308944 0.11563513 -0.71529515 -0.64612373 +Cu 0.59790604 0.48274597 0.76073522 2.83950592 -3.84280896 -1.98040717 -0.20404359 -0.14767955 -1.57526019 +20 +Lattice="5.797139553581967 0.007969882736118067 -0.00490274224930895 1.0443890292581222 6.109817744500768 -0.016772940613259516 1.3701031200250415 2.1149372093121626 8.590217662386074" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" optimize_pressure_GPa=0.14728814123763798 optimize_config_type=optimize_mid optimize_energy=-51.080024692598585 optimize_stress="0.694949102415663 0.7014216797381494 0.5460319673927297 0.06832888726823413 0.050403526173012345 -0.0512693075807857" optimize_virial="_JSON [[-211.55994740517193, 15.607663895942494, -15.344098307532956], [15.607663895942533, -213.53036237968058, -20.80102808460827], [-15.344098307532986, -20.801028084608227, -166.2258342396629]]" E_per_atom_dist_to_nearby=0.19487255923250313 _ConfigSet_loc=" / 0 / 3" vasp_rundir=run_iter_1/run_VASP_8g0nsdmj REF_energy=-33.10546878 REF_stress="0.7004795016666867 0.6789558907099988 0.6939550509074561 5.8877996829648914e-05 -0.0003817554394811951 0.012270804688301691" pbc="T T T" +Li 6.53871412 7.81730138 8.78293602 2.02253055 4.53864496 1.93990662 -0.50050916 -0.20799489 0.01589052 +Li 1.80257641 2.59185086 0.03634856 -4.21770657 0.11991554 1.25665633 0.22553968 -0.16912666 -0.34595239 +Li 2.30862873 4.84831254 5.50010580 0.35107838 2.50569483 0.55401022 -0.01458134 -0.19949035 -0.07457857 +Li 3.92017946 0.91940468 2.34167394 -4.73597068 -2.72757247 0.32551069 -0.10014691 0.21239534 0.19808169 +Li 5.82709127 5.39981534 4.28500798 -0.53628580 -1.04507062 -2.23422974 0.14388033 -0.04325222 0.22851934 +Li 4.14253707 3.36201152 4.27079802 0.34624852 1.77164577 0.93996436 0.22333318 -0.43603984 0.05092146 +Li 6.88976554 2.86832985 6.94214851 -0.72527459 -0.50228440 -2.26947370 0.39339207 0.62849755 -0.44046996 +Li 5.98690268 7.46378139 6.11212358 0.04323367 0.59900611 1.19904295 -0.52683940 0.08041602 -0.14640583 +Li 0.89587648 4.67171585 1.93887950 -2.83680886 0.10317635 -2.73922391 0.26306789 -0.10362916 0.24583215 +Li 2.40542863 1.18915791 5.15539427 0.99080808 -3.09696811 1.53902159 -0.08454062 -0.02731068 -0.10999028 +Cu 4.31034605 2.00326681 0.11935607 2.07030752 1.22563080 -2.55066351 -0.61423651 -0.52701459 -1.73416570 +Cu 4.02951526 3.85828606 1.34931682 2.29766709 4.52015686 0.58321547 -0.09686691 1.47426016 1.41170491 +Cu 5.84106224 2.54008787 1.65999127 -1.83233981 -1.20485780 1.24288232 0.81857269 1.07260704 1.01008523 +Cu 6.43360849 2.62096692 4.18417158 -1.70668598 -0.98565848 3.01239973 -0.30268031 1.26120845 1.42897701 +Cu 6.50904420 0.79668631 2.91804425 3.80948498 0.51538194 -0.70125695 0.06029143 -1.33056726 1.78710718 +Cu 2.38540019 2.86279632 2.66403658 0.76103357 1.48988384 0.86333077 -0.17964855 -0.02574214 -0.02663352 +Cu 2.08552805 6.67427134 7.15073974 -0.75941759 2.24259217 -1.27546562 0.50510141 -0.94237429 0.53692371 +Cu 2.76556121 4.88300896 -0.19645306 1.61541822 -0.71414154 0.29406020 -0.13044579 -0.01241751 -1.67716014 +Cu 3.43229522 5.40309089 3.38586093 -0.07420401 -5.54677351 -0.13707086 0.07450617 -0.61281112 -0.68500943 +Cu 0.58688124 0.46736193 0.78953212 3.11688333 -3.80840223 -1.84261695 -0.15718934 -0.09161387 -1.67367738 +20 +Lattice="5.7406383859293175 0.0190225437023248 -0.006910848227079975 1.0460043485910555 6.065378468855619 -0.020599765313638354 1.357863144163794 2.0964295539533326 8.524055395680264" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" optimize_pressure_GPa=0.14728814123763798 optimize_config_type=optimize_mid optimize_energy=-56.990004497224916 optimize_stress="0.7100556232497709 0.6522546961540869 0.5595762426725736 0.056204093449104785 0.043363190096915756 -0.06290076527178237" optimize_virial="_JSON [[-210.82961136649854, 18.676485986000642, -12.875392034644063], [18.67648598600067, -193.66736858271042, -16.68811117197885], [-12.875392034644044, -16.68811117197891, -166.14929578704957]]" E_per_atom_dist_to_nearby=0.1424318160006024 _ConfigSet_loc=" / 0 / 4" vasp_rundir=run_iter_1/run_VASP_a1cdblem REF_energy=-32.30476068 REF_stress="0.7120275525493425 0.6870146363141838 0.6973789704421582 0.0004096159446343109 -0.0006772992726970142 0.014709197559150903" pbc="T T T" +Li 6.52106501 7.77283688 8.69961111 2.31230852 4.41149680 1.94056244 -0.71405905 -0.29907409 0.12035962 +Li 1.79331198 2.59832694 0.04833668 -2.86374983 -0.01982006 0.35657051 0.26758260 -0.12376358 -0.51101783 +Li 2.30729202 4.83102396 5.44971853 -0.35764480 2.38153743 -0.10381230 -0.05168948 -0.18802220 0.02615367 +Li 3.90187432 0.88985693 2.28520992 -4.38413306 -3.22508695 0.65913923 -0.28893227 0.29434211 0.36678913 +Li 5.80524283 5.34975496 4.18841220 -1.53613969 -0.87472255 -2.02962221 0.11673269 -0.03834386 0.31003421 +Li 4.10921696 3.35741123 4.20819798 0.36042973 1.59279302 1.20339193 0.29560999 -0.57330210 0.21543377 +Li 6.80303135 2.85167148 6.90929914 -0.44649871 -0.06809251 -2.73969733 0.53077971 0.88733082 -0.54380370 +Li 5.92919022 7.40642456 6.07270253 -0.25984600 0.85058259 0.65872137 -0.67985334 0.08273887 -0.21357837 +Li 0.80468295 4.63374064 1.86784309 -3.17619139 0.45661246 -2.40518246 0.45809256 -0.01982080 0.35387930 +Li 2.39505229 1.14905765 5.05726379 1.59765248 -3.56301241 0.96878668 -0.07307805 0.01777355 0.00577606 +Cu 4.22164742 1.92707848 0.13502374 2.59116357 0.97639411 -2.02621183 -0.32103078 -0.28160488 -1.53870438 +Cu 4.03957497 3.80806736 1.32968830 2.11280816 4.86115316 0.26429055 -0.13589735 1.75106281 1.34967111 +Cu 5.84980102 2.53887910 1.64215688 -1.73725404 -1.65561936 1.61957783 0.40892885 1.27732851 0.69799608 +Cu 6.34561154 2.59209882 4.21170026 -2.29629098 -0.91480485 3.08552939 0.09444225 1.37860690 1.18547839 +Cu 6.42800019 0.81924599 2.90682101 2.96107745 0.09238616 -0.04522983 0.27676732 -1.62719267 2.64772539 +Cu 2.37623350 2.88877216 2.64345315 0.77032322 0.83586793 0.87386366 -0.86267633 -0.42868675 0.24419759 +Cu 2.04574016 6.69188901 7.13764454 -0.38011254 1.43637865 -0.96709128 0.83845269 -1.26770396 0.50446598 +Cu 2.78328845 4.92102222 -0.16499999 1.33958665 -0.10438243 0.66421654 -0.07308465 -0.33558786 -1.89784610 +Cu 3.39345510 5.30829604 3.30634621 0.35891702 -3.77585218 -0.28405637 0.06403063 -0.17589868 -0.84386258 +Cu 0.58989672 0.45998456 0.86424454 3.03359424 -3.69380901 -1.69374653 -0.15111801 -0.33018214 -2.47914732 14 -Lattice="6.073654683404581 -0.0004935436263092065 0.000984127626642228 -1.791958425569613 6.106732857218 -0.0016393146613721782 -0.6789002176702476 -3.0507344276746435 5.632804460581229" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=3 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" minim_pressure_GPa=0.0188892212934177 minim_config_type=minim_mid minim_energy=-39.37095514110895 minim_stress="0.33990850191048533 0.6188168717945663 0.543206431004962 0.05638097457743444 -0.0332155658046179 -0.007405772681468934" E_per_atom_dist_to_nearby=0.25203017709389286 vasp_rundir=run_iter_1/run_VASP_iw78lvrt REF_energy=-24.07131959 REF_stress="0.7227096564808394 0.7246162930403435 0.7145240829181372 -0.010600721499430832 0.013918012409184695 -0.004133439593378443" pbc="T T T" -Li 4.34196796 -0.93833702 1.87619189 -4.09828843 0.85918656 -0.96666416 0.75144725 -0.11575453 0.18835702 -Li -0.73917192 3.99384190 3.75595738 4.09828843 -0.85918656 0.96666416 -0.75144758 0.11575467 -0.18835724 -Li -0.56692975 -0.21330021 4.75082574 -1.07911232 -3.24912245 -2.74568129 -0.24223495 0.42366155 0.01307330 -Li 4.16972579 3.26880510 0.88132354 1.07911232 3.24912245 2.74568129 0.24223507 -0.42366118 -0.01307320 -Li 3.06503137 2.27988921 4.69326936 1.09111404 0.39640539 1.20369308 0.01779102 0.12834051 0.03068868 -Li 0.53776467 0.77561567 0.93887991 -1.09111404 -0.39640539 -1.20369308 -0.01779082 -0.12834096 -0.03068838 -Li -1.23542932 1.52799921 2.81558257 0.00000000 0.00000000 0.00000000 -0.00000005 -0.00000003 0.00000000 -Cu 1.08850542 2.39928276 3.22677721 2.18600545 -0.45764315 4.97294528 -0.47209923 -0.79047398 0.30069271 -Cu 2.51429062 0.65622213 2.40537207 -2.18600545 0.45764315 -4.97294528 0.47209917 0.79047392 -0.30069194 -Cu 3.38701130 -1.60432045 4.06620637 -5.29359348 -2.26869205 -2.38404370 1.14543212 0.53782281 -0.06880499 -Cu 0.21578474 4.65982534 1.56594291 5.29359348 2.26869205 2.38404370 -1.14543225 -0.53782274 0.06880458 -Cu 1.71154131 2.98603586 1.06398003 4.01008476 -0.76869013 -3.12212323 0.38558474 -0.87784352 0.08359930 -Cu 1.89125473 0.06946902 4.56816925 -4.01008476 0.76869013 3.12212323 -0.38558448 0.87784341 -0.08359978 -Cu 3.03682734 -0.00024677 0.00049206 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000008 -0.00000007 +Lattice="3.512153443485439 0.0 -0.0008971010784111699 0.0 8.64377208946039 0.0 -1.4705138022307247 0.0 8.90952272903385" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="10 P2/m -P 2y @ 0.01" optimize_pressure_GPa=0.07160215954539285 optimize_config_type=optimize_mid optimize_energy=-3.8028849453391658 optimize_stress="0.41995025375664036 0.8650830643484235 0.3079904529984959 0.0 0.009264331519965037 0.0" optimize_virial="_JSON [[-113.58232847348575, 3.855326497072443e-12, -2.5056880818024694], [3.857342016974241e-12, -233.97568615022803, -6.214285807327277e-12], [-2.5056880818024228, -6.1970319084132485e-12, -83.30099216809842]]" E_per_atom_dist_to_nearby=0.1663407638142192 _ConfigSet_loc=" / 0 / 5" vasp_rundir=run_iter_1/run_VASP_xlza2sra REF_energy=-21.60485644 REF_stress="0.5772462392243641 0.5774323341880087 0.5929749429533057 -1.4355470989531494e-09 -0.0027775521638669014 -6.366339308400923e-10" pbc="T T T" +Li 1.02136540 5.69449189 6.10009069 -0.04793641 3.81457776 0.23907475 -0.02004348 -0.20153673 0.00383198 +Li 1.02027424 5.69449189 2.80853494 0.04793641 3.81457776 -0.23907475 0.02004363 -0.20153670 -0.00383194 +Li 1.02027424 2.94928020 2.80853494 0.04793641 -3.81457776 -0.23907475 0.02004344 0.20153664 -0.00383198 +Li 1.02136540 2.94928020 6.10009069 -0.04793641 -3.81457776 0.23907475 -0.02004361 0.20153653 0.00383192 +Li 1.09590630 -0.00000000 6.34024161 -1.66417408 0.00000000 1.48021480 -0.10426158 -0.00000002 -0.30405621 +Li 0.94573334 8.64377209 2.56838402 1.66417408 0.00000000 -1.48021480 0.10426156 -0.00000012 0.30405625 +Li 1.75607672 -0.00000000 -0.00044855 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000007 -0.00000013 +Cu 2.77372850 6.96982909 1.62195877 0.06662625 -5.41977670 -0.46207965 0.06244803 0.25516207 0.07205266 +Cu -0.73208886 6.96982909 7.28666686 -0.06662625 -5.41977670 0.46207965 -0.06245952 0.25516223 -0.07205216 +Cu -0.73208886 1.67394299 7.28666686 -0.06662625 5.41977670 0.46207965 -0.06244813 -0.25516189 -0.07205246 +Cu 2.77372850 1.67394299 1.62195877 0.06662625 5.41977670 -0.46207965 0.06245960 -0.25516193 0.07205205 +Cu -0.73525690 2.31578994 4.45476137 0.00000000 16.09603700 0.00000000 -0.00006178 0.28288709 -0.00000195 +Cu 2.77689654 6.32798215 4.45386426 0.00000000 -16.09603700 -0.00000000 0.00006183 -0.28288657 0.00000197 +Cu -0.73525690 -0.00000000 4.45476137 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000053 -0.00000000 14 -Lattice="6.056828629762475 0.00899492939957196 -0.0032927559694846805 -1.7774306768926695 6.037917277562785 0.015524470116523408 -0.685765058406932 -3.0041769469366533 5.590027355558422" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=3 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" minim_pressure_GPa=0.0188892212934177 minim_config_type=minim_mid minim_energy=-43.844509909232926 minim_stress="0.2849905818204025 0.6277230957336415 0.521237184037755 0.01607534492446286 -0.0401739728915004 -0.0117081521752436" E_per_atom_dist_to_nearby=0.22611418794905536 vasp_rundir=run_iter_1/run_VASP_sqwgkjry REF_energy=-23.49339907 REF_stress="0.7288173901370163 0.7208892258915178 0.7245541503535089 -0.015024022799671601 0.013591754502775479 0.0005425200060440178" pbc="T T T" -Li 4.26240669 -0.90675571 1.89244075 -3.92738201 0.75714718 -0.33881057 1.10962054 -0.04512257 0.12489083 -Li -0.66877379 3.94949097 3.70981832 3.92738201 -0.75714718 0.33881057 -1.10962011 0.04512263 -0.12489037 -Li -0.61115955 -0.25342810 4.71300542 -1.72238990 -3.16798103 -2.17560329 -0.09192737 0.40041767 0.00638978 -Li 4.20479244 3.29616336 0.88925365 1.72238990 3.16798103 2.17560329 0.09192808 -0.40041762 -0.00638947 -Li 3.05637661 2.28140669 4.68660877 1.63604753 0.55327358 0.85537560 0.10784745 0.14815783 0.03898167 -Li 0.53725629 0.76132857 0.91565030 -1.63604753 -0.55327358 -0.85537560 -0.10784685 -0.14815734 -0.03898125 -Li -1.23159787 1.51687017 2.80277591 0.00000000 0.00000000 0.00000000 0.00000044 0.00000009 0.00000007 -Cu 1.15383205 2.34734074 3.23711937 2.10850544 -0.39074800 5.35696752 -1.32401177 -0.36881242 0.66598100 -Cu 2.43980084 0.69539452 2.36513970 -2.10850544 0.39074800 -5.35696752 1.32401118 0.36881289 -0.66598159 -Cu 3.32480637 -1.59428585 3.99337815 -4.73901070 -2.69788392 -2.05524301 1.72772545 0.94606464 0.24256416 -Cu 0.26882652 4.63702111 1.60888092 4.73901070 2.69788392 2.05524301 -1.72772539 -0.94606483 -0.24256463 -Cu 1.71117730 2.96310092 1.08821077 3.94358459 -0.91924023 -3.79190012 0.64413265 -0.81296218 -0.62403095 -Cu 1.88245560 0.07963434 4.51404830 -3.94358459 0.91924023 3.79190012 -0.64413379 0.81296114 0.62403091 -Cu 3.02841431 0.00449746 -0.00164638 0.00000000 0.00000000 0.00000000 -0.00000050 0.00000006 -0.00000014 +Lattice="3.454566504897339 -2.673367809458086e-15 -0.004812045834425471 -6.600002882832257e-15 8.417529274948993 2.4375390623940745e-14 -1.4527061166239343 1.5926871706810627e-14 8.94671581691432" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="10 P2/m -P 2y @ 0.01" optimize_pressure_GPa=0.07160215954539285 optimize_config_type=optimize_mid optimize_energy=-12.44616292021519 optimize_stress="0.27615056524711606 0.8772008169467608 0.3543951899080466 1.7803519822761377e-15 0.09909750641112033 4.3127791702491625e-15" optimize_virial="_JSON [[-71.82729867246927, -2.774782014582404e-12, -25.775453996695422], [-2.7478139653051743e-12, -228.1616371785682, 1.5896534719103844e-11], [-25.775453996695436, 1.587644098676334e-11, -92.17887760190835]]" E_per_atom_dist_to_nearby=0.4207424362343474 _ConfigSet_loc=" / 0 / 6" vasp_rundir=run_iter_1/run_VASP_zh4wzek2 REF_energy=-20.84630394 REF_stress="0.6030238024991158 0.5803323224038397 0.6174626562682146 1.9723168837791097e-09 0.0028425930642565025 -2.746264015388634e-10" pbc="T T T" +Li 1.01795532 5.68804109 6.21498414 1.31256015 6.06583290 0.40290610 0.04224275 -0.52163290 -0.27957452 +Li 0.98390507 5.68804109 2.72691963 -1.31256015 6.06583290 -0.40290610 -0.04224307 -0.52163292 0.27957469 +Li 0.98390507 2.72948818 2.72691963 -1.31256015 -6.06583290 -0.40290610 -0.04224279 0.52163325 0.27957468 +Li 1.01795532 2.72948818 6.21498414 1.31256015 -6.06583290 0.40290610 0.04224300 0.52163330 -0.27957478 +Li 1.07728759 0.00000000 6.46480750 0.30583659 -0.00000000 -1.22725087 0.05758148 0.00000049 -0.43242993 +Li 0.92457280 8.41752927 2.47709627 -0.30583659 0.00000000 1.22725087 -0.05758155 0.00000047 0.43242989 +Li 1.72728325 -0.00000000 -0.00240602 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000016 0.00000004 +Cu 2.65757301 6.73874455 1.48665067 0.40080185 -1.49085346 1.12609514 0.39220211 0.21591079 -0.38156394 +Cu -0.65571262 6.73874455 7.45525310 -0.40080185 -1.49085346 -1.12609514 -0.39214530 0.21590988 0.38156471 +Cu -0.65571262 1.67878473 7.45525310 -0.40080185 1.49085346 -1.12609514 -0.39220227 -0.21591107 0.38156445 +Cu 2.65757301 1.67878473 1.48665067 0.40080185 1.49085346 1.12609514 0.39214567 -0.21591098 -0.38156503 +Cu -0.72635306 2.17192993 4.47335791 -0.00000000 11.24388926 0.00000000 0.00001328 1.46474641 -0.00000066 +Cu 2.72821345 6.24559935 4.46854586 0.00000000 -11.24388926 -0.00000000 -0.00001328 -1.46474653 0.00000053 +Cu -0.72635306 0.00000000 4.47335791 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000033 -0.00000014 14 -Lattice="6.052937846309229 0.01462326067463297 -0.005145683487059572 -1.770609458513308 6.020100105640225 0.017892776042331644 -0.6898837060619574 -2.995059995166244 5.580574810870481" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=3 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" minim_pressure_GPa=0.0188892212934177 minim_config_type=minim_mid minim_energy=-44.85114678421468 minim_stress="0.26171522912285017 0.6200677233023584 0.5128566019582886 0.007811101919580576 -0.04357312679396684 -0.016075284071413405" E_per_atom_dist_to_nearby=0.21209735987540457 vasp_rundir=run_iter_1/run_VASP_j27fv57k REF_energy=-23.31407963 REF_stress="0.7286127271518353 0.718207766822508 0.7253725099107377 -0.01652455609218686 0.013382224769510256 0.0007130329422917018" pbc="T T T" -Li 4.23761905 -0.90355515 1.90175501 -3.98085512 0.78077708 -0.21706940 1.25023663 -0.00082924 0.10365367 -Li -0.64517436 3.94321853 3.69156689 3.98085512 -0.78077708 0.21706940 -1.25023705 0.00082912 -0.10365407 -Li -0.61925567 -0.25979572 4.71234352 -1.83782257 -3.03618894 -2.14688775 -0.06992618 0.39174824 -0.01977898 -Li 4.21170036 3.29945909 0.88097839 1.83782257 3.03618894 2.14688775 0.06992555 -0.39174809 0.01977868 -Li 3.05729012 2.27402252 4.68269133 1.68678702 0.64461787 0.74859618 0.12542790 0.16497472 0.05127555 -Li 0.53515456 0.76564085 0.91063057 -1.68678702 -0.64461787 -0.74859618 -0.12542849 -0.16497519 -0.05127564 -Li -1.23024658 1.51252006 2.79923379 0.00000000 0.00000000 0.00000000 -0.00000032 -0.00000016 -0.00000004 -Cu 1.16867684 2.34111005 3.23737063 2.29487353 -0.48403575 5.39634344 -1.44305729 -0.40392642 0.70452792 -Cu 2.42376784 0.69855332 2.35595127 -2.29487353 0.48403575 -5.39634344 1.44305794 0.40392559 -0.70452749 -Cu 3.30978933 -1.59574989 3.97521763 -4.66005720 -2.65054378 -2.04953489 1.89734732 1.11728730 0.35295868 -Cu 0.28265535 4.63541326 1.61810427 4.66005720 2.65054378 2.04953489 -1.89734713 -1.11728727 -0.35295926 -Cu 1.71258243 2.96488374 1.09080910 3.95550365 -1.07242598 -4.02347529 0.69773080 -0.87940789 -0.71926340 -Cu 1.87986226 0.07477963 4.50251280 -3.95550365 1.07242598 4.02347529 -0.69773001 0.87941004 0.71926375 -Cu 3.02646892 0.00731163 -0.00257284 0.00000000 0.00000000 0.00000000 0.00000032 -0.00000076 0.00000063 -8 -Lattice="5.3381828153555855 -6.480561585360637e-05 -9.607790448680164e-05 -1.4548098848261897 5.136119544302826 -9.6077904487276e-05 -1.4548098848261897 -1.9240962267900443 4.762098034758707" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.28948009715078593 minim_config_type=minim_mid minim_energy=-10.560566343170882 minim_stress="0.8961134669149485 0.8983285507211602 0.9045240404466037 0.007667266857203409 0.0057972233707188105 0.0039102916824250485" E_per_atom_dist_to_nearby=0.7910348167289134 vasp_rundir=run_iter_1/run_VASP_0vka16id REF_energy=-14.1770543 REF_stress="0.6534367192471269 0.6510375505037453 0.6443272177661277 -0.008304438185695439 -0.006278999936334611 -0.004235224857176995" pbc="T T T" -Li 3.12643003 -0.60935013 3.76587095 -1.84976246 -1.33757086 4.26006175 0.47845524 0.47983645 -0.26141136 -Li -1.43829324 2.42702277 4.04580393 -0.78285256 4.75311369 -0.39229480 0.33128657 -0.46381012 0.45014192 -Li 2.72712194 4.02184135 0.84572713 4.78655336 -0.56679628 0.35565714 -0.53653673 0.34531038 0.34697181 -Li 1.49641701 1.97912480 2.93416183 0.16986705 0.22466204 0.33307388 -0.18750199 -0.24798421 -0.36765088 -Cu -1.12494109 2.18397647 1.58268906 -0.09430555 1.35187015 -1.82574735 -0.31800381 0.28116789 0.13300128 -Cu 2.40788083 1.64994940 0.14116373 1.32640294 -1.79682273 -0.42647762 0.35719012 0.20923410 -0.16281653 -Cu 0.93131089 -0.90541175 2.61783116 -2.09028238 -0.69006206 0.56950308 0.10397489 -0.30106291 0.31051859 -Cu 0.52305992 0.69178635 1.02561147 -1.46562040 -1.93839395 -2.87377608 -0.22886429 -0.30269159 -0.44875482 +Lattice="3.450261219464096 -1.648529381783719e-15 -0.006623715019333378 -4.15894126206687e-15 8.369566275316867 8.469757126595905e-15 -1.45534979463059 2.573624681357255e-16 8.936528191768195" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="10 P2/m -P 2y @ 0.01" optimize_pressure_GPa=0.07160215954539285 optimize_config_type=optimize_mid optimize_energy=-15.124668223732748 optimize_stress="0.20668236913906057 0.838700889815776 0.30612160666083693 -8.622394731789136e-17 0.10677647820269695 9.135586642360013e-16" optimize_virial="_JSON [[-53.32015339383406, 2.939719765935535e-12, -27.546317667718306], [2.963664247498599e-12, -216.3690124261827, 5.440218524712242e-13], [-27.546317667718196, 5.220380930721787e-13, -78.97360133965104]]" E_per_atom_dist_to_nearby=0.22942062884023606 _ConfigSet_loc=" / 0 / 7" vasp_rundir=run_iter_1/run_VASP_4mnmiz4m REF_energy=-20.72841459 REF_stress="0.6070995718963371 0.5837601978881654 0.6230003472223928 5.448837466896084e-09 0.0026478328824207495 -8.488452411201231e-10" pbc="T T T" +Li 1.02668318 5.69362020 6.22090384 1.28914194 5.85604468 0.41834775 0.00126783 -0.59639982 -0.32233984 +Li 0.96822825 5.69362020 2.70900064 -1.28914194 5.85604468 -0.41834775 -0.00126901 -0.59640020 0.32234052 +Li 0.96822825 2.67594607 2.70900064 -1.28914194 -5.85604468 -0.41834775 -0.00126781 0.59639981 0.32233995 +Li 1.02668318 2.67594607 6.22090384 1.28914194 -5.85604468 0.41834775 0.00126900 0.59639992 -0.32234065 +Li 1.06696750 -0.00000000 6.44189081 0.38468575 -0.00000000 -0.70002309 0.06496052 -0.00000015 -0.40384997 +Li 0.92794393 8.36956628 2.48801367 -0.38468575 0.00000000 0.70002309 -0.06496051 0.00000046 0.40384999 +Li 1.72513061 -0.00000000 -0.00331186 0.00000000 0.00000000 0.00000000 -0.00000011 -0.00000005 -0.00000013 +Cu 2.65327225 6.70458390 1.47287792 0.25285979 -2.23232529 1.39190611 0.38585594 0.25803333 -0.50318269 +Cu -0.65836083 6.70458390 7.45702656 -0.25285979 -2.23232529 -1.39190611 -0.38575340 0.25803343 0.50318464 +Cu -0.65836083 1.66498237 7.45702656 -0.25285979 2.23232529 -1.39190611 -0.38585596 -0.25803361 0.50318261 +Cu 2.65327225 1.66498237 1.47287792 0.25285979 2.23232529 1.39190611 0.38575341 -0.25803299 -0.50318422 +Cu -0.72767490 2.17051664 4.46826410 -0.00000000 11.35165578 0.00000000 -0.00002695 1.46114281 -0.00000148 +Cu 2.72258632 6.19904963 4.46164038 0.00000000 -11.35165578 -0.00000000 0.00002705 -1.46114286 0.00000132 +Cu -0.72767490 -0.00000000 4.46826410 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000008 -0.00000004 +14 +Lattice="4.781711026401365 -3.5779433219734407e-31 -6.633741766439166e-32 -4.025425263776139e-31 6.994522834919018 3.197257136377389e-11 -1.6399837485563606e-29 3.1989130338785694e-11 6.994522834972882" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=12 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="81 P-4 P -4 @ 0.01" optimize_pressure_GPa=0.2300840659500888 optimize_config_type=optimize_mid optimize_energy=-29.106767014396002 optimize_stress="0.3529388732568823 0.45649226232433976 0.4564922623173093 -4.174452653496723e-12 -1.462627840157993e-30 2.826056347908293e-31" optimize_virial="_JSON [[-82.56557436448887, -5.56745256121675e-12, -1.329264030422502e-16], [-5.561236172017618e-12, -106.79057673976062, -1.0404250350148914e-08], [1.987652418397181e-14, -1.0404293870891479e-08, -106.7905767538144]]" E_per_atom_dist_to_nearby=0.06510654554706585 _ConfigSet_loc=" / 0 / 8" vasp_rundir=run_iter_1/run_VASP_ca7hm7h9 REF_energy=-21.83781545 REF_stress="0.6401453786898249 0.6542469840913061 0.654246977225646 3.391636059004962e-08 4.937033718573658e-09 -8.426037319942399e-09" pbc="T T T" +Li 4.52822857 1.08965037 1.67306287 -0.37829811 -1.06032279 4.25042259 -0.16405548 0.82848148 -0.61787265 +Li 4.52822857 5.90487246 5.32145996 -0.37829811 1.06032279 -4.25042259 -0.16405423 -0.82847627 0.61787309 +Li 0.25348246 5.32145996 1.08965037 0.37829811 -4.25042259 -1.06032279 0.16405376 0.61787210 0.82848056 +Li 0.25348246 1.67306287 5.90487246 0.37829811 4.25042259 1.06032279 0.16405263 -0.61787077 -0.82847598 +Li 3.35513750 0.00000000 3.49726142 2.50067478 -0.00000000 -0.00000000 -0.61443754 0.00000020 0.00000038 +Li 1.42657353 3.49726142 0.00000000 -2.50067478 -0.00000000 0.00000000 0.61443638 0.00000084 0.00000032 +Li 2.39085551 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000075 0.00000032 0.00000028 +Cu 2.71952788 4.66069053 1.63183714 -5.24796967 -1.70653348 1.35895943 0.03191357 1.38811019 -0.20625534 +Cu 2.71952788 2.33383230 5.36268569 -5.24796967 1.70653348 -1.35895943 0.03209824 -1.38811530 0.20625248 +Cu 2.06218315 5.36268569 4.66069053 5.24796967 -1.35895943 -1.70653348 -0.03203318 0.20625001 1.38811017 +Cu 2.06218315 1.63183714 2.33383230 5.24796967 1.35895943 1.70653348 -0.03197794 -0.20625227 -1.38811379 +Cu 0.87853588 0.00000000 3.49726142 1.15698985 -0.00000000 -0.00000000 0.38313191 0.00000136 0.00000058 +Cu 3.90317515 3.49726142 0.00000000 -1.15698985 0.00000000 0.00000000 -0.38312900 -0.00000088 -0.00000035 +Cu 2.39085551 3.49726142 3.49726142 0.00000000 -0.00000000 -0.00000000 0.00000161 -0.00000101 0.00000025 +14 +Lattice="4.75446488365462 -1.4743093840149006e-31 -4.771377948286075e-31 -1.1315232216208564e-30 6.9907989442620995 6.080558363633413e-11 -1.262603703549748e-29 6.082888238555706e-11 6.990798944364561" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_last_unconverged buildcell_config_i=12 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="81 P-4 P -4 @ 0.01" optimize_pressure_GPa=0.2300840659500888 optimize_config_type=optimize_last_unconverged optimize_energy=-30.01825865205493 optimize_stress="0.3583801500877481 0.4477711864364031 0.44777118642327746 -7.791052023479959e-12 -1.1011557828825084e-30 6.608061743328515e-31" optimize_virial="_JSON [[-83.27204208757223, 7.880455950779546e-12, 1.1228481717085705e-11], [7.880477520540204e-12, -104.04265154787382, -2.012974786858024e-08], [1.1227933568172176e-11, -2.0129788613765243e-08, -104.04265157429012]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 _ConfigSet_loc=" / 0 / 9" vasp_rundir=run_iter_1/run_VASP_uepormdi REF_energy=-21.58306108 REF_stress="0.6472696270915403 0.661785961107441 0.6617858701624115 2.2681644163459763e-08 -1.5254248303658683e-08 -6.2415091258832585e-09" pbc="T T T" +Li 4.48805929 1.08608201 1.67392041 -0.34443336 -1.18335131 4.10783043 -0.09752480 0.83294812 -0.63395970 +Li 4.48805929 5.90471693 5.31687854 -0.34443336 1.18335131 -4.10783043 -0.09752383 -0.83294245 0.63396159 +Li 0.26640559 5.31687854 1.08608201 0.34443336 -4.10783043 -1.18335131 0.09752443 0.63396197 0.83294809 +Li 0.26640559 1.67392041 5.90471693 0.34443336 4.10783043 1.18335131 0.09752369 -0.63396047 -0.83294239 +Li 3.33646231 0.00000000 3.49539947 2.41914902 -0.00000000 -0.00000000 -0.62938236 0.00000082 0.00000061 +Li 1.41800257 3.49539947 0.00000000 -2.41914902 0.00000000 0.00000000 0.62938169 0.00000079 0.00000065 +Li 2.37723244 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000061 0.00000064 0.00000076 +Cu 2.69319273 4.65784462 1.63565378 -5.26603483 -1.69212637 1.35462555 0.12594625 1.40483650 -0.21835961 +Cu 2.69319273 2.33295433 5.35514516 -5.26603483 1.69212637 -1.35462555 0.12607947 -1.40483703 0.21834984 +Cu 2.06127216 5.35514516 4.65784462 5.26603483 -1.35462555 -1.69212637 -0.12605355 0.21834520 1.40483534 +Cu 2.06127216 1.63565378 2.33295433 5.26603483 1.35462555 1.69212637 -0.12596860 -0.21835489 -1.40483676 +Cu 0.87499408 0.00000000 3.49539947 1.14178150 -0.00000000 0.00000000 0.40149225 0.00000029 0.00000082 +Cu 3.87947081 3.49539947 0.00000000 -1.14178150 0.00000000 -0.00000000 -0.40149159 0.00000057 0.00000014 +Cu 2.37723244 3.49539947 3.49539947 -0.00000000 0.00000000 0.00000000 -0.00000242 -0.00000005 0.00000061 +10 +Lattice="4.561341438323494 -0.0019013386921899055 0.022113457817595782 0.9532263065477985 4.4606276397566 0.02211345781764116 1.0818641099790423 0.8747260319411378 9.817269433797502" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=20 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="12 C2/m -C 2y @ 0.01" optimize_pressure_GPa=0.03942549695742598 optimize_config_type=optimize_mid optimize_energy=-19.37961351144982 optimize_stress="-0.03925052799032305 -0.04527265667205074 -0.09405384430941574 -0.03307564291755844 -0.04090806684646886 0.01406160820222099" optimize_virial="_JSON [[7.833925716671834, -2.806525154012275, 8.164750216016838], [-2.8065251540122587, 9.035869006707426, 6.6014941177550215], [8.16475021601683, 6.601494117755039, 18.771997917286665]]" E_per_atom_dist_to_nearby=0.053280420875726264 _ConfigSet_loc=" / 0 / 10" vasp_rundir=run_iter_1/run_VASP_2rldvqw6 REF_energy=-17.13756172 REF_stress="-0.012506868524891161 -0.010972409628110835 -0.009011067395797566 -0.0024417806871046316 -0.003020000521280856 -0.0035829252065441197" pbc="T T T" +Li 3.69364799 5.06302877 8.33425951 -0.99550035 -0.26755794 -0.78928179 0.18055030 -0.48757935 0.67719017 +Li 0.87223418 2.78181426 1.52723685 0.47007175 0.91740980 0.78928179 0.43896591 -0.27864090 -0.67718904 +Li 2.90278387 0.27042356 1.52723685 0.99550035 0.26755794 0.78928179 -0.18055079 0.48757924 -0.67718894 +Li 5.72419767 2.55163807 8.33425951 -0.47007175 -0.91740980 -0.78928179 -0.43896586 0.27864169 0.67719018 +Li 2.35715932 3.88684801 3.24174153 0.12158504 -0.08010422 0.30756813 0.02382026 -0.27318655 0.30860125 +Li 2.30218570 3.84239986 6.61975483 0.05287022 -0.13566263 -0.30756813 0.26214277 -0.08049390 -0.30860208 +Li 4.23927254 1.44660432 6.61975483 -0.12158504 0.08010422 -0.30756813 -0.02381996 0.27318623 -0.30860238 +Li 4.29424616 1.49105247 3.24174153 -0.05287022 0.13566263 0.30756813 -0.26214280 0.08049338 0.30860131 +Li 1.91617692 1.54929794 4.87320793 0.24202482 0.19568577 -0.01430927 0.15158077 0.12255862 0.10824274 +Li 4.68025493 3.78415439 4.98828842 -0.24202482 -0.19568577 0.01430927 -0.15158059 -0.12255844 -0.10824322 +19 +Lattice="5.8736768106590915 2.9342243002318086e-17 1.6352478548937486e-15 -2.9368384053295458 5.0867533316499705 -3.439229729035103e-14 5.312637881225374e-15 -6.428502190603036e-14 11.553069191938793" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_last_unconverged buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="174 P-6 P -6 @ 0.01" optimize_pressure_GPa=0.18360339146153182 optimize_config_type=optimize_last_unconverged optimize_energy=-45.496098377357924 optimize_stress="-0.0012726878941970198 -0.0012726878941971996 0.02822669452124322 1.7922619650414885e-16 -7.273148740853348e-18 -5.090762112821298e-19" optimize_virial="_JSON [[0.4393089104733727, 8.484324354185446e-12, 4.83908215263097e-12], [8.462786027507718e-12, 0.43930891063242417, 2.447547653517752e-12], [4.844535920501556e-12, 2.4507108796279684e-12, -9.74334593357601]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 _ConfigSet_loc=" / 0 / 11" vasp_rundir=run_iter_1/run_VASP_47knsm7a REF_energy=-30.18820022 REF_stress="-0.03327442847304841 -0.033274263641033905 -0.025213674369951214 -7.115320403506915e-10 1.0360905148966208e-09 1.3799352526415298e-07" pbc="T T T" +Li -1.49146062 6.92485561 4.31452739 -0.09431712 0.20910762 -0.69469590 -0.25148415 0.18279028 0.84170666 +Li -2.31453216 0.33268274 4.31452739 -0.13393395 -0.18623483 -0.69469590 -0.03255520 -0.30918690 0.84170530 +Li 3.80599278 2.91596832 4.31452739 0.22825107 -0.02287279 -0.69469590 0.28404412 0.12639551 0.84170552 +Li -1.49146062 6.92485561 7.23854180 -0.09431712 0.20910762 0.69469590 -0.25148411 0.18278983 -0.84170202 +Li -2.31453216 0.33268274 7.23854180 -0.13393395 -0.18623483 0.69469590 -0.03255623 -0.30918590 -0.84170193 +Li 3.80599278 2.91596832 7.23854180 0.22825107 -0.02287279 0.69469590 0.28404345 0.12639488 -0.84170196 +Li -0.50186978 1.43342800 8.65298316 0.11718627 -0.30089953 0.03827629 -0.14688730 0.31371437 0.14850900 +Li 1.94638824 3.93540735 8.65298316 0.20199350 0.25193606 0.03827629 -0.19824258 -0.28406639 0.14850784 +Li -1.44451846 4.80467131 8.65298316 -0.31917978 0.04896348 0.03827629 0.34512929 -0.02964668 0.14850846 +Li -0.50186978 1.43342800 2.90008603 0.11718627 -0.30089953 -0.03827629 -0.14689076 0.31371453 -0.14851077 +Li 1.94638824 3.93540735 2.90008603 0.20199350 0.25193606 -0.03827629 -0.19824213 -0.28406759 -0.14850971 +Li -1.44451846 4.80467131 2.90008603 -0.31917978 0.04896348 -0.03827629 0.34513078 -0.02964611 -0.14851024 +Li 1.45802023 1.87017912 10.09097703 0.13306960 -0.01690372 -0.46873056 -0.17879204 0.38723118 0.71630817 +Li 3.52504406 0.32759300 10.09097703 -0.05189575 0.12369351 -0.46873056 -0.24595956 -0.34845233 0.71630953 +Li 3.82745092 2.88898121 10.09097703 -0.08117385 -0.10678979 -0.46873056 0.42475000 -0.03877980 0.71630880 +Li 1.45802023 1.87017912 1.46209216 0.13306960 -0.01690372 0.46873056 -0.17878988 0.38723041 -0.71631041 +Li 3.52504406 0.32759300 1.46209216 -0.05189575 0.12369351 0.46873056 -0.24595973 -0.34845018 -0.71631043 +Li 3.82745092 2.88898121 1.46209216 -0.08117385 -0.10678979 0.46873056 0.42474771 -0.03878082 -0.71630992 +Li -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000169 0.00000171 -0.00000188 +16 +Lattice="3.5140202689394644 0.0 0.0 0.0 8.653656928235822 -0.03819039017852289 0.0 -3.8854641527146327 11.821409403018496" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=30 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" optimize_pressure_GPa=0.12239375834310232 optimize_config_type=optimize_mid optimize_energy=-32.81612911479698 optimize_stress="-0.054517437690099556 -0.0015564056335907108 -0.04937030986551449 0.02506651515423483 0.0 0.0" optimize_virial="_JSON [[19.569431686263844, -1.894262524615442e-12, -3.9845349242284556e-12], [-1.8900436771218665e-12, 0.5586831482397576, -8.997808347338713], [-3.9869219037314e-12, -8.997808347338717, 17.721832631512633]]" E_per_atom_dist_to_nearby=0.016193176598193304 _ConfigSet_loc=" / 0 / 12" vasp_rundir=run_iter_1/run_VASP_pmu61buv REF_energy=-27.60534954 REF_stress="0.0008754678303192477 -0.010987698910005216 -0.0015424747858110803 0.0025049682025668463 1.0360905148966208e-09 -8.987773141271892e-10" pbc="T T T" +Li 2.24351095 4.64977859 8.30035414 0.43968384 0.09893371 0.94610173 -0.05152636 0.28121155 -0.61034506 +Li 1.27050932 0.32295013 8.31944934 -0.43968384 0.09893371 0.94610173 0.05152629 0.28121116 -0.61034371 +Li 0.88130887 -1.05594182 3.94314687 0.73223587 0.01035256 -0.06947563 0.02409565 0.10213847 -0.17676346 +Li 2.63271139 3.27088665 3.92405167 -0.73223587 0.01035256 -0.06947563 -0.02409588 0.10213188 -0.17676515 +Li -0.43376650 2.15900865 0.29644952 -0.01004489 -0.09244118 -0.19291245 0.00544098 0.34984852 -0.06640600 +Li 3.94778676 6.48583711 0.27735433 0.01004489 -0.09244118 -0.19291245 -0.00544138 0.34984533 -0.06640968 +Li 0.26888556 2.85053634 9.19530004 0.41786350 0.34722148 -0.14138913 -0.01272733 -0.23438683 0.08285654 +Li 3.24513471 -1.47629212 9.21439524 -0.41786350 0.34722148 -0.14138913 0.01272775 -0.23438488 0.08285887 +Li 1.29190493 -3.31754875 10.61969949 0.55806193 -0.25941776 -0.28216276 -0.12728346 -0.24868991 0.16774963 +Li 2.22211534 1.00927971 10.60060429 -0.55806193 -0.25941776 -0.28216276 0.12728327 -0.24869464 0.16774882 +Li 0.73431770 1.37163003 2.76833330 -0.52583930 -0.35394932 0.35533626 0.06315342 0.23644044 -0.25938186 +Li 2.77970257 5.69845849 2.74923810 0.52583930 -0.35394932 0.35533626 -0.06315305 0.23642806 -0.25938156 +Li 1.17465893 4.17220272 1.24155471 0.76417361 0.03403266 -0.44043961 0.01647056 -0.33196658 0.23418274 +Li 2.33936134 -0.15462574 1.26064990 -0.76417361 0.03403266 -0.44043961 -0.01647006 -0.33195707 0.23418133 +Li 0.94878157 5.25017545 4.96621078 -0.07116793 0.21526784 -0.17505840 -0.01897617 -0.15459396 0.62810918 +Li 2.56523870 0.92334698 4.98530598 0.07116793 0.21526784 -0.17505840 0.01897576 -0.15458155 0.62810936 +20 +Lattice="4.80739 0.0 0.0 0.0 9.21826 0.0 0.0 -4.6091299999999995 7.98324733868994" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_initial buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="173 P6_3 P 6c @ 0.01" optimize_pressure_GPa=0.12206240002554146 optimize_config_type=optimize_initial optimize_energy=-36.49647124285255 optimize_stress="0.007669598330431639 -0.008175005999978394 -0.0081750059999784 -6.601077146461335e-19 -1.0962515512226136e-31 -6.072675195223816e-48" optimize_virial="_JSON [[-2.713379338327175, 1.707571083575455e-12, -1.2480016339558535e-12], [1.704038711351774e-12, 2.8921843642102765, -2.003633370328828e-12], [-1.256720422171398e-12, -1.9790696859089962e-12, 2.892184364208832]]" E_per_atom_dist_to_nearby=0.16209773210902134 _ConfigSet_loc=" / 0 / 13" vasp_rundir=run_iter_1/run_VASP_i7_omzh2 REF_energy=-35.90999068 REF_stress="-0.01790888697132086 -0.017462512925716014 -0.017462396939751927 9.429671987384427e-08 9.281124070188404e-09 1.0467010804106224e-08" pbc="T T T" +Li 2.55018819 0.17485057 7.39897502 -0.46768018 0.00952413 -0.54496948 -0.02752005 -0.15270270 -0.10250351 +Li 2.55018819 -1.88599701 4.43518407 -0.46768018 0.46719534 0.28073288 -0.02752122 0.16512073 -0.08099910 +Li 2.55018819 1.71114504 4.13233319 -0.46768018 -0.47671948 0.26423660 -0.02751957 -0.01241976 0.18350045 +Li 4.95388319 4.43427850 0.58427072 -0.46768018 -0.00952413 0.54496948 -0.02751891 0.15270353 0.10249358 +Li 4.95388319 6.49512607 3.54806167 -0.46768018 -0.46719534 -0.28073288 -0.02751894 -0.16511017 0.08100348 +Li 4.95388319 2.89798403 3.85091255 -0.46768018 0.47671948 -0.26423660 -0.02752019 0.01240704 -0.18349006 +Li 4.15448731 -1.84263937 6.60264450 0.12229651 0.59941430 -1.46782711 0.13598817 0.13176136 -0.36117178 +Li 4.15448731 -0.18760958 3.08615179 0.12229651 0.97146841 1.25302157 0.13598548 0.24689798 0.29469876 +Li 4.15448731 2.03024755 6.27769599 0.12229651 -1.57088271 0.21480554 0.13598352 -0.37865849 0.06646719 +Li 1.75079231 6.45176844 1.38060124 0.12229651 -0.59941430 1.46782711 0.13598652 -0.13176132 0.36116852 +Li 1.75079231 4.79673864 4.89709395 0.12229651 -0.97146841 -1.25302157 0.13598535 -0.24689526 -0.29468567 +Li 1.75079231 2.57888152 1.70554975 0.12229651 1.57088271 -0.21480554 0.13598360 0.37865361 -0.06647257 +Li 1.75079279 3.05426212 6.95492844 0.30369744 -0.17961696 0.06498040 -0.08421607 0.10908071 -0.00933165 +Li 1.75079279 -2.94114716 7.15085091 0.30369744 0.03353381 -0.18804305 -0.08422025 -0.04646582 0.09911989 +Li 1.75079279 -0.11311636 1.86071293 0.30369744 0.14608316 0.12306266 -0.08421795 -0.06261336 -0.08979475 +Li 4.15448779 1.55486695 1.02831730 0.30369744 0.17961696 -0.06498040 -0.08421595 -0.10908233 0.00932299 +Li 4.15448779 7.55027623 0.83239483 0.30369744 -0.03353381 0.18804305 -0.08421867 0.04646659 -0.09912541 +Li 4.15448779 4.72224542 6.12253281 0.30369744 -0.14608316 -0.12306266 -0.08421790 0.06261488 0.08980323 +Li 3.24394072 4.60912953 2.66108165 0.12505869 -0.00000000 0.00000000 -0.07274390 0.00000218 0.00000323 +Li 0.84024572 -0.00000047 5.32216409 0.12505869 0.00000000 0.00000000 -0.07274310 0.00000060 -0.00000683 +20 +Lattice="4.788352277056641 2.009621228805731e-31 3.8275076336050025e-32 3.8396971659697075e-31 9.253787731746701 1.1681508860309042e-15 -4.883751896321083e-32 -4.6268938658733525 8.014015256921423" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="173 P6_3 P 6c @ 0.01" optimize_pressure_GPa=0.12206240002554146 optimize_config_type=optimize_mid optimize_energy=-38.29236208720675 optimize_stress="0.03853430901423037 -0.02986768659228997 -0.029867686592289968 2.7263776569376962e-18 -1.7846551040656489e-34 -6.521829494076527e-33" optimize_virial="_JSON [[-13.683694436791587, -3.9452600244841314e-12, 1.1279376199486457e-12], [-3.955387720914333e-12, 10.606140536004341, 1.156182788397686e-12], [1.1354372303484794e-12, 1.1505137120781939e-12, 10.606140536004698]]" E_per_atom_dist_to_nearby=0.07230318989131135 _ConfigSet_loc=" / 0 / 14" vasp_rundir=run_iter_1/run_VASP_u6t2sx2x REF_energy=-36.19247765 REF_stress="-0.016834616177667298 -0.015418243125820552 -0.015418127801456434 9.698056879797406e-08 1.3519108766663137e-08 7.477327932808144e-09" pbc="T T T" +Li 2.48177579 0.16108966 7.36590843 -0.41752265 -0.06010365 -0.30005328 -0.03381265 -0.15488265 0.10877790 +Li 2.48177579 -1.83271619 4.47056798 -0.41752265 0.28990558 0.09797535 -0.03381264 -0.01677013 -0.18851809 +Li 2.48177579 1.67162512 4.19155169 -0.41752265 -0.22980193 0.20207793 -0.03381387 0.17165438 0.07974247 +Li 4.87595193 4.46580327 0.64810522 -0.41752265 0.06010365 0.30005328 -0.03381256 0.15487949 -0.10877925 +Li 4.87595193 6.45960912 3.54344567 -0.41752265 -0.28990558 -0.09797535 -0.03381301 0.01675488 0.18852608 +Li 4.87595193 2.95526781 3.82246196 -0.41752265 0.22980193 -0.20207793 -0.03381161 -0.17163715 -0.07973981 +Li 4.16030072 -1.80434002 6.48281850 0.09097357 0.04292001 -0.74770159 0.15726580 0.07746195 -0.09821746 +Li 4.16030072 -0.08522303 3.21000091 0.09097357 0.62606857 0.41102061 0.15726412 0.04632200 0.11618888 +Li 4.16030072 1.88956165 6.33520869 0.09097357 -0.66898857 0.33668098 0.15726438 -0.12378512 -0.01797051 +Li 1.76612458 6.43123295 1.53119515 0.09097357 -0.04292001 0.74770159 0.15726628 -0.07746370 0.09821720 +Li 1.76612458 4.71211596 4.80401274 0.09097357 -0.62606857 -0.41102061 0.15726482 -0.04632439 -0.11619213 +Li 1.76612458 2.73733128 1.67880496 0.09097357 0.66898857 -0.33668098 0.15726338 0.12379219 0.01797381 +Li 1.76640413 3.08007226 7.02032627 0.23362387 0.12279856 0.43379542 -0.08497560 0.04329692 0.00468918 +Li 1.76640413 -2.99292455 7.17127215 0.23362387 -0.43707713 -0.11055104 -0.08497649 -0.02571136 0.03514445 +Li 1.76640413 -0.08714911 1.83642969 0.23362387 0.31427857 -0.32324438 -0.08497509 -0.01758023 -0.03984511 +Li 4.16058027 1.54682067 0.99368739 0.23362387 -0.12279856 -0.43379542 -0.08497576 -0.04329244 -0.00469485 +Li 4.16058027 7.61981748 0.84274150 0.23362387 0.43707713 0.11055104 -0.08497730 0.02571197 -0.03515235 +Li 4.16058027 4.71404204 6.17758396 0.23362387 -0.31427857 0.32324438 -0.08497650 0.01757816 0.03983549 +Li 3.27160399 4.62689340 2.67133762 0.27877563 0.00000000 -0.00000000 -0.11542771 -0.00000208 0.00000719 +Li 0.87742785 -0.00000047 5.34267604 0.27877563 -0.00000000 0.00000000 -0.11542799 -0.00000268 0.00000690 8 -Lattice="5.279461683272697 -0.006300289151758616 -0.009340526610076463 -1.4448068323186354 5.0779216788045645 -0.00934052661007836 -1.4448068323186376 -1.9108664324458402 4.7046748345515255" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.28948009715078593 minim_config_type=minim_mid minim_energy=-15.809286191743803 minim_stress="0.8431163637905306 0.8395770806259427 0.8296778648851443 -0.01225083603157647 -0.009262861757104794 -0.00624790334407422" E_per_atom_dist_to_nearby=0.15643029391796026 vasp_rundir=run_iter_1/run_VASP_95mljyzs REF_energy=-13.12951404 REF_stress="0.7002626511550206 0.695192939935577 0.6810126875432684 -0.017548654065343356 -0.013268565427814788 -0.008949847185287301" pbc="T T T" -Li 3.05368721 -0.61276825 3.72700682 -0.67437178 -1.87581257 3.40038233 0.69621921 0.41674459 -0.52672749 -Li -1.42175830 2.41755578 3.96548834 -1.62103666 3.58733853 0.19822343 0.21124054 -0.78183976 0.52908493 -Li 2.71350721 3.94238077 0.82799928 3.89332151 0.40183506 -0.46543133 -0.80981493 0.49424037 0.18909671 -Li 1.43935092 1.90365057 2.82226712 -0.79769469 -1.05501163 -1.56411300 -0.05974908 -0.07902811 -0.11715897 -Cu -1.10056244 2.27225478 1.52252249 -0.02443235 2.44517206 -1.05675944 0.51405481 -0.47844293 0.16400391 -Cu 2.48617427 1.57636520 0.16267877 2.35928265 -1.22062326 0.20017014 -0.60043160 0.01559757 0.39910246 -Cu 0.83917547 -0.90617031 2.67714290 -1.81736922 -0.54014089 1.87126181 0.17865015 0.58487580 -0.38217811 -Cu 0.50153382 0.66331645 0.98340328 -1.31769945 -1.74275729 -2.58373394 -0.13016910 -0.17214754 -0.25522343 +Lattice="3.2426986519446706 -9.513112489748455e-31 -1.9247222200283056e-30 -1.0902125630555121e-30 6.214930947478362 1.662938821294701e-14 -3.0789148495091264e-29 -3.1074654737391634 5.382288083282376" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" optimize_pressure_GPa=0.017569337687463653 optimize_config_type=optimize_mid optimize_energy=-22.34544981804036 optimize_stress="1.0104234270241785 0.787668972080025 0.7876689720800164 -4.894885496300524e-15 -6.531109035951348e-30 6.836650500803573e-30" optimize_virial="_JSON [[-109.60067907060507, -5.552003301545483e-12, -1.6036061367685761e-12], [-5.574207762037986e-12, -85.43849233292258, -3.4767744239161402e-12], [-1.6195933483231784e-12, -3.4379166180542597e-12, -85.43849233293264]]" E_per_atom_dist_to_nearby=0.11598674509397178 _ConfigSet_loc=" / 0 / 15" vasp_rundir=run_iter_1/run_VASP_wn5d657l REF_energy=-11.71098434 REF_stress="1.2565328777078109 1.1740694479243772 1.1740792504953272 1.0324354871525037e-05 6.966085920307045e-07 7.55135223104112e-07" pbc="T T T" +Li -0.93725548 -0.00000031 3.58819223 -1.41828545 -0.00000000 0.00000000 -0.11952477 0.00001696 -0.00001839 +Li 2.27643465 3.10746516 1.79409621 -1.99938270 -0.00000000 0.00000000 0.37557849 0.00001870 -0.00002092 +Cu 0.68275339 4.83835514 2.38859921 1.39996344 0.16969804 3.04982411 -0.48189230 0.06402607 0.83030487 +Cu 0.68275339 1.72716547 2.99583940 1.39996344 -2.72607418 -1.37794924 -0.48182871 -0.75088178 -0.35979121 +Cu 0.68275339 2.75687487 -0.00214999 1.39996344 2.55637613 -1.67187487 -0.48185951 0.68705314 -0.47031199 +Cu 1.62278566 0.87291682 0.87673434 -0.26074073 -4.44780962 -6.02401796 0.39652103 1.27460639 3.29248756 +Cu 1.62278566 5.01919801 0.31760151 -0.26074073 7.44085740 -0.83990714 0.39650782 -3.48890874 -0.54247236 +Cu 1.62278566 3.43028065 4.18795276 -0.26074073 -2.99304778 6.86392511 0.39649795 2.21406925 -2.75017757 8 -Lattice="5.271957178741233 -0.018698090241592906 -0.027720951412285796 -1.4546902795170034 5.06732259716496 -0.027720951412286452 -1.4546902795170036 -1.923938039712469 4.687962155802155" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.28948009715078593 minim_config_type=minim_mid minim_energy=-17.060728543087485 minim_stress="0.8293183820419873 0.8172666695617025 0.7835585720909731 -0.04171566575202254 -0.031541230653205916 -0.0212749111065197" E_per_atom_dist_to_nearby=0.22567121638887855 vasp_rundir=run_iter_1/run_VASP_h3lp9903 REF_energy=-13.11446007 REF_stress="0.7019581112526992 0.6957247638487074 0.6782903412529936 -0.021576053320974786 -0.016313652465449833 -0.011003765397098972" pbc="T T T" -Li 3.02104554 -0.65425982 3.67615153 -0.63086462 -1.60919041 3.94019805 0.73501063 0.46819776 -0.51551344 -Li -1.45278404 2.38640409 3.90683456 -1.37636238 4.04494825 0.50662105 0.25017504 -0.79067863 0.58089637 -Li 2.69198963 3.90236045 0.77047835 4.26693311 0.55287459 -0.01600648 -0.82893364 0.52914704 0.24100356 -Li 1.42560524 1.88547088 2.79531472 -1.22167677 -1.61576003 -2.39545348 -0.08129946 -0.10752075 -0.15940175 -Cu -1.08010003 2.29414330 1.52143222 -0.44181291 2.78557972 -1.49317235 0.73678167 -0.56559338 -0.00829643 -Cu 2.50165797 1.56574465 0.18605537 2.80054963 -1.50957535 -0.24964125 -0.74497781 -0.21551561 0.51125688 -Cu 0.82473731 -0.88899238 2.69702919 -2.21563764 -1.08674501 2.02340106 -0.00434907 0.76454377 -0.52751781 -Cu 0.48183325 0.63726096 0.94477458 -1.18112842 -1.56213176 -2.31594661 -0.06240737 -0.08258019 -0.12242739 +Lattice="3.1401688776248 -1.5214867288435482e-32 -8.274064727380641e-32 -5.452929937270932e-29 6.051169481822907 3.562261168481427e-13 -8.080521072914823e-29 -3.0255847409111474 5.2404664938645436" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" optimize_pressure_GPa=0.017569337687463653 optimize_config_type=optimize_mid optimize_energy=-32.8163755145393 optimize_stress="1.0838189662419555 0.5470939266342134 0.5470939266340117 -6.400194037573822e-14 -6.323963454371854e-31 5.023878615672277e-30" optimize_virial="_JSON [[-107.92424447735605, 1.3016254740705335e-12, 7.156941705943609e-12], [1.3273826482418372e-12, -54.47837741284313, 2.360334150353083e-13], [7.1453953864875075e-12, 2.5779378631796135e-13, -54.47837741286148]]" E_per_atom_dist_to_nearby=0.3252435174151973 _ConfigSet_loc=" / 0 / 16" vasp_rundir=run_iter_1/run_VASP__gbajhla REF_energy=-7.15854988 REF_stress="1.3236699423007834 1.0642060133848634 1.0642247140135028 1.3309837207181398e-05 2.1008919717723047e-07 5.352218905627411e-07" pbc="T T T" +Li -1.02637223 -0.00000031 3.49364450 -2.09032617 -0.00000000 0.00000000 0.08343206 -0.00005331 0.00001293 +Li 2.08443887 3.02558444 1.74682234 -1.76340231 0.00000000 0.00000000 0.49869380 -0.00003049 0.00001828 +Cu 0.57934061 4.71324919 2.31173119 -0.65642419 0.00829197 1.78141652 -0.81005364 0.37620703 -0.03099877 +Cu 0.57934061 1.69252664 2.92592846 -0.65642419 -1.54689795 -0.88352720 -0.81001547 -0.16120734 0.34156596 +Cu 0.57934061 2.67097747 0.00280736 -0.65642419 1.53860597 -0.89788932 -0.81004436 -0.21505003 -0.31047111 +Cu 1.73289022 0.78674470 0.71541267 1.94100035 -0.75609536 -5.14976666 0.61599620 12.94197867 13.26508661 +Cu 1.73289022 5.03823128 0.32363508 1.94100035 4.83787643 1.92008555 0.61599217 -17.95881625 4.57544468 +Cu 1.73289022 3.25177733 4.20141926 1.94100035 -4.08178108 3.22968112 0.61599924 5.01697172 -17.84065858 8 -Lattice="5.246274218325688 -0.048961409912220775 -0.07258799415966798 -1.4768091058872896 5.034364434394653 -0.07258799415966871 -1.4768091058872903 -1.9531918623624145 4.640596494416979" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.28948009715078593 minim_config_type=minim_mid minim_energy=-20.845855337130864 minim_stress="0.6947405467429908 0.6943410487886146 0.6932236709879517 -0.0013828178493801079 -0.0010455490989392212 -0.0007052345034348947" E_per_atom_dist_to_nearby=0.20647916436642433 vasp_rundir=run_iter_1/run_VASP_dfjikeu2 REF_energy=-12.75627892 REF_stress="0.7005440722756051 0.6917142605143175 0.6670176151218496 -0.03056346967261901 -0.023109059556438136 -0.01558731552800349" pbc="T T T" -Li 2.97607987 -0.79530971 3.65974542 -0.71852617 -2.24441822 3.14220429 0.63224446 0.61034731 -0.71843641 -Li -1.57624138 2.40179853 3.82493561 -1.96365807 3.40150345 -0.03101778 0.41495561 -0.95628250 0.44912431 -Li 2.74044568 3.86935050 0.63355319 3.80789041 0.33174642 -0.90391138 -1.03317680 0.36448319 0.29679297 -Li 1.34575541 1.77986344 2.63874585 -0.79460232 -1.05092173 -1.55804950 0.14856106 0.19648492 0.29130352 -Cu -1.07671960 2.24921582 1.49049080 0.13331204 1.98305887 -1.13687911 0.62359757 -0.50152028 0.06453113 -Cu 2.45750973 1.54042429 0.16612826 1.87167196 -1.30458880 0.19411554 -0.65247770 -0.11372895 0.45376344 -Cu 0.81240647 -0.88897153 2.64378234 -1.76527435 -0.36143592 1.41278421 0.06837896 0.66750264 -0.44081626 -Cu 0.48573625 0.64242297 0.95242754 -0.57081350 -0.75494408 -1.11924629 -0.20208317 -0.26728634 -0.39626271 +Lattice="3.124507220009156 -5.295254185582522e-32 1.231186017406337e-32 -5.671987119201144e-29 6.047392536723463 3.676468925937248e-13 -8.00154098710582e-29 -3.0236962683614172 5.237195563459715" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" optimize_pressure_GPa=0.017569337687463653 optimize_config_type=optimize_mid optimize_energy=-33.75605504660943 optimize_stress="1.0739544986930563 0.5354259276771705 0.5354259276769741 -6.471284892831591e-14 -7.59345624765555e-31 4.529961206782262e-30" optimize_virial="_JSON [[-106.27579564356373, 1.3025358569507262e-11, -5.3206328232136e-12], [1.3048007119209615e-11, -52.98438298950306, -4.9675819013828004e-12], [-5.282885240376345e-12, -4.9256154710519695e-12, -52.98438298954301]]" E_per_atom_dist_to_nearby=0.3050068828437347 _ConfigSet_loc=" / 0 / 17" vasp_rundir=run_iter_1/run_VASP_irc3xy7e REF_energy=-6.66862169 REF_stress="1.3446122298952972 1.0796668229974962 1.079685555520247 1.4291776388901856e-05 2.2787749818599776e-08 4.657039619186534e-07" pbc="T T T" +Li -1.02591526 -0.00000031 3.49146388 -2.03425179 -0.00000000 0.00000000 0.11030261 -0.00004086 0.00001264 +Li 2.06319849 3.02369596 1.74573203 -1.59011514 0.00000000 -0.00000000 0.54858184 -0.00001293 0.00002949 +Cu 0.57526668 4.70540194 2.32851907 -0.89257218 -0.26947722 1.87287459 -0.78393675 0.37412170 0.00034962 +Cu 0.57526668 1.67813460 2.91073860 -0.89257218 -1.48721837 -1.16981141 -0.78389175 -0.18732462 0.32393890 +Cu 0.57526668 2.68755136 -0.00206158 -0.89257218 1.75669558 -0.70306318 -0.78394133 -0.18682640 -0.32425060 +Cu 1.73060062 0.79347144 0.70330488 2.10069449 -0.90370618 -5.16882474 0.56428657 13.42952660 13.42183602 +Cu 1.73060062 5.04157662 0.33551450 2.10069449 4.92818662 1.80177986 0.56431106 -18.33836313 4.91925166 +Cu 1.73060062 3.23603984 4.19837670 2.10069449 -4.02448044 3.36704487 0.56428775 4.90891964 -18.34116773 8 -Lattice="5.1257400173746746 -0.06673212078767743 -0.09893405444578476 -1.4610595474733457 4.913549521516797 -0.09893405444578764 -1.461059547473349 -1.932361878847765 4.51870937510955" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_last_unconverged buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.28948009715078593 minim_config_type=minim_last_unconverged minim_energy=-28.606578740198422 minim_stress="0.33848813147119383 0.37082498681182535 0.46126971601541494 0.11193043736050252 0.08463064602368575 0.057084312620447504" minim_n_steps=20 E_per_atom_dist_to_nearby=0.404998884896012 vasp_rundir=run_iter_1/run_VASP_0v8cmr3y REF_energy=-11.71056761 REF_stress="0.7127797278054003 0.7022396314946903 0.6727593460587339 -0.036483538307289225 -0.027585206909293083 -0.01860653440013048" pbc="T T T" -Li 2.84276453 -0.82419523 3.60228140 -2.20693655 0.48699309 2.23678754 0.66657848 0.66318226 -1.42227207 -Li -1.56770286 2.39951771 3.67718122 1.06998937 2.81963596 -1.00783209 0.45642767 -1.62666924 0.22943005 -Li 2.73592429 3.72951016 0.58524476 2.42132449 -1.60794282 1.28944070 -1.68947969 0.21427824 0.08210431 -Li 1.26201717 1.66911326 2.47455260 -2.10382222 -2.78246418 -4.12515681 0.37872094 0.50087741 0.74257572 -Cu -1.00133628 2.22271767 1.41585418 2.90268572 3.23636776 -2.58768202 0.84924259 -0.40140310 0.21606396 -Cu 2.41147125 1.44675739 0.19872260 2.32284176 -3.77584805 2.43785491 -0.61764508 -0.06477513 0.73710827 -Cu 0.73483107 -0.83259505 2.59125453 -4.26595018 1.80859392 2.03135815 0.10601125 0.91267497 -0.29122436 -Cu 0.42991733 0.56859822 0.84297827 -0.14013238 -0.18533569 -0.27477039 -0.14985616 -0.19816542 -0.29378587 -22 -Lattice="5.5992326769447915 -0.024447484144762957 0.005910393180374598 0.8640686403861801 6.851462340049867 0.011430002370955497 0.6030930608514244 2.5811922795815248 7.311835580363659" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=10 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.0035290065855197606 minim_config_type=minim_mid minim_energy=-84.69524346922162 minim_stress="0.5381382079600984 0.663589815344103 0.6850808637454365 -0.06775984897278349 -0.02095291783866681 0.007344112430607723" E_per_atom_dist_to_nearby=0.04913966603489728 vasp_rundir=run_iter_1/run_VASP_rcdz39_3 REF_energy=-34.18824775 REF_stress="0.7701761133762264 0.790299689885476 0.7959122592634451 0.0145520123108265 -0.016180135618915653 0.01168840300556207" pbc="T T T" -Li 4.96896911 7.75370220 5.66963064 -1.09184561 3.43557266 -3.34205059 0.66883154 0.62913481 1.45567908 -Li 5.19393455 3.37757247 0.55637671 0.14875074 -3.61957102 -0.25221898 0.04626533 0.34385915 -0.13119105 -Li 3.58378270 4.52374765 7.47640060 -1.17316267 -2.15019888 -0.79231795 0.80985759 0.95104702 0.20147194 -Li 3.14015084 4.72698158 1.32410144 -0.96080401 -0.18926897 3.06194500 -0.17075875 0.07827928 -0.59361850 -Li 5.06166591 6.66429602 0.63786805 -1.55851757 2.26666745 -0.43308736 0.59705745 -0.41335355 -0.03836984 -Li 4.87452972 4.27038772 2.98257315 -1.03031367 0.15240397 0.45231557 0.74160220 -0.45924978 0.24342363 -Li 2.29244177 0.43500243 2.08102334 2.02733041 1.88895337 0.84388950 -1.01653086 -0.49952637 -0.05109715 -Li 5.03345755 5.23427790 5.26397654 -1.40862684 1.50001715 -1.52584869 -0.00486224 -0.26237241 0.95819579 -Li 2.43733329 1.69806031 4.37071566 2.22206042 0.61543353 1.29720304 -0.94229687 0.34835833 0.44034875 -Li 1.61234727 4.96874031 -0.85373996 0.95182724 -2.65664495 0.45050419 -0.26019419 0.36709904 0.48974490 -Li 1.62967050 2.93665133 2.19055465 0.71767537 -0.11328739 -0.58747270 -0.22872002 0.63608511 0.37657960 -Cu 5.65692573 1.80902773 3.87081252 2.33529970 -2.71919090 -1.29002435 0.64605739 1.36258809 0.27268170 -Cu 1.19259994 6.55987298 4.47405060 0.11124880 -3.55127225 0.24047925 0.61436433 0.54547216 0.84184623 -Cu 1.22444317 2.69873864 -1.23232870 -3.46861908 -0.75769626 -1.25757729 0.10725931 1.21540601 2.51171166 -Cu 2.98339636 5.42316715 3.64831169 0.30973089 -1.67259115 -0.64727045 -0.16858855 -0.19879654 -0.73230128 -Cu 4.70064556 6.82735225 3.77220756 -0.07742777 -0.83677814 4.24943093 0.15131113 -0.62588261 -1.26033138 -Cu 3.22616463 3.91416594 5.11171589 0.95389811 0.75752662 1.43842709 1.78371489 -2.82127729 -0.67712845 -Cu 6.73662295 3.80503844 7.88815110 -0.93687833 1.92336256 0.82974349 -1.26357607 0.49648854 1.16432864 -Cu 1.22414481 5.92889325 2.31502379 2.76532617 4.61037436 -1.01925877 -1.18249230 -0.22996514 -2.43690601 -Cu 0.89791027 3.42271829 5.51756189 0.58058739 5.67717728 -1.31458571 -1.46526389 -2.13928144 -0.87008231 -Cu 2.97176751 6.87155284 -0.39658485 -2.33954053 1.85449509 -0.70656698 -0.02316530 -1.83328750 0.17449019 -Cu 3.79123797 1.87711787 2.65372616 0.92200083 -6.41548416 0.30434177 0.56012787 2.50917510 -2.33947615 -10 -Lattice="6.597950179042151 0.014195906386937634 -6.606512767744038e-18 -1.5149221736943397 6.421694394513783 1.5784790603569325e-17 -2.5415140026739054 -3.21794515045036 5.215222882682772" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=20 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="22 F222 F 2 2 @ 0.01" minim_pressure_GPa=0.0035290065855197606 minim_config_type=minim_mid minim_energy=-18.46625397514488 minim_stress="-0.03940475779886189 -0.04152962807552274 -0.024518996243135263 -9.343856723040736e-18 -3.522307637838796e-18 -0.004460651207187337" E_per_atom_dist_to_nearby=0.06167483264414009 vasp_rundir=run_iter_1/run_VASP_ikxlm6cy REF_energy=-17.63425632 REF_stress="-0.0050251559506466125 -0.005355141997837845 0.01524604491345228 -8.005359604857866e-08 -6.365091006575747e-08 -0.0006927191207208008" pbc="T T T" -Li 0.20007803 1.98595445 4.04773764 -0.36603318 0.35706676 -0.16569342 -0.03883035 0.06478653 -0.04484037 -Li 0.65595949 2.56317006 1.16748524 -0.43215933 0.27334095 0.16569342 -0.07202308 0.02276438 0.04483942 -Li 4.42706851 3.87272026 1.16748524 0.43215933 -0.27334095 0.16569342 0.07204707 -0.02276497 0.04483586 -Li -0.20007803 -1.98595443 4.04773764 0.36603318 -0.35706676 -0.16569342 0.03883751 -0.06481017 -0.04483826 -Li -1.85622571 0.20116604 3.57029240 0.29706207 0.04307292 -0.23605240 0.18505214 -0.08820496 -0.03954942 -Li 1.91573839 4.97704906 1.64493048 0.02692787 -0.29895826 0.23605240 0.12868121 -0.15958169 0.03955093 -Li 3.16728962 1.45884126 1.64493048 -0.02692787 0.29895826 0.23605240 -0.12870241 0.15957536 0.03957450 -Li 1.85622571 -0.20116602 3.57029240 -0.29706207 -0.04307292 -0.23605240 -0.18505108 0.08822812 -0.03957194 -Li 5.37221854 0.98227150 -0.00000000 0.17349526 -0.13702553 -0.00000000 0.20732874 -0.16374455 0.00000002 -Li -2.83070454 2.23567367 5.21522288 -0.17349526 0.13702553 0.00000000 -0.20733976 0.16375195 -0.00000074 -18 -Lattice="7.787867858837946 -6.87640618568546e-15 -8.090571560052345e-18 3.8939339294189788 6.744491407069981 6.570101709479361e-18 3.893933929418976 2.248163802356659 6.86474860911228" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.31075263526058133 minim_config_type=minim_mid minim_energy=-30.532110682478358 minim_stress="-0.013165869785543679 -0.013165869785543632 0.006248386007809629 -5.029691090035529e-17 3.259143195408775e-17 1.3564913748316545e-17" E_per_atom_dist_to_nearby=0.06439060214763503 vasp_rundir=run_iter_1/run_VASP_1xx61qna REF_energy=-30.73575758 REF_stress="-0.015502586479883805 -0.015502365343215474 -0.007183355530586457 -1.0655504379707898e-07 -1.5782279975708407e-07 -1.9132097923569952e-07" pbc="T T T" -Li 5.10703165 1.27516347 -0.37346727 0.02969591 0.20272907 0.03637361 -0.16510479 0.39099412 -0.12627054 -Li 2.44474245 1.68409120 -0.37346727 0.16072057 -0.12708195 0.03637361 0.42116672 -0.05249254 -0.12627351 -Li 4.13002885 3.78523741 -0.37346727 -0.19041648 -0.07564712 0.03637361 -0.25604112 -0.33849087 -0.12627167 -Li 4.59198304 5.09070167 4.76623360 -0.22317476 0.07165426 0.10313963 -0.17645599 0.17367471 0.20829889 -Li 9.90055370 6.96685868 4.76623360 0.17364178 0.15744788 0.10313963 0.23863016 0.06597131 0.20829267 -Li 8.87106800 1.43142313 4.76623360 0.04953297 -0.22910214 0.10313963 -0.06218555 -0.23965026 0.20830110 -Li 6.50968706 8.09822081 7.32917647 0.09753168 -0.12807168 0.26887849 0.02996227 -0.12683762 0.16418926 -Li 11.54628967 3.80231872 7.32917647 -0.15967917 -0.02042907 0.26887849 -0.12482027 0.03747973 0.16419479 -Li 5.30762802 1.58844396 7.32917647 0.06214749 0.14850075 0.26887849 0.09485215 0.08935732 0.16418571 -Li 13.04047832 5.87394899 8.15485188 -0.15735024 -0.01669015 -0.79287708 -0.06322022 -0.07596160 -0.08526701 -Li 10.24855207 6.00311490 8.15485188 0.06422103 0.14461438 -0.79287708 -0.03418720 0.09270984 -0.08526359 -Li 11.75637615 8.35641100 8.15485188 0.09312922 -0.12792423 -0.79287708 0.09739167 -0.01675928 -0.08526309 -Li 9.35251030 4.41852176 3.97325094 0.08556336 -0.04615162 0.13163254 -0.01997607 0.01716550 -0.01566375 -Li 6.93816519 3.18021110 3.97325094 -0.08275016 -0.05102423 0.13163254 0.02486339 0.00873349 -0.01566785 -Li 7.07292926 5.89025063 3.97325094 -0.00281320 0.09717585 0.13163254 -0.00486529 -0.02589240 -0.01567029 -Li 2.57305573 1.37946793 2.54454691 -0.74061217 0.30250912 0.25285281 -0.36010642 0.08424628 -0.14528698 -Li 3.80206073 3.82642649 2.54454691 0.63228667 0.49013439 0.25285281 0.25303167 0.26974735 -0.14527256 -Li 5.30668650 1.53859766 2.54454691 0.10832550 -0.79264351 0.25285281 0.10706488 -0.35399507 -0.14529159 -18 -Lattice="7.8105853128344656 -5.273567249911468e-14 -6.338739673906294e-17 3.905292656417278 6.764165299340246 4.71752389978831e-17 3.9052926564172488 2.254721766446732 6.851086963303714" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.31075263526058133 minim_config_type=minim_mid minim_energy=-31.113227770568884 minim_stress="-0.021718197173504 -0.021718197173503963 7.436322542468427e-05 -5.838123350774014e-17 2.704860980160799e-17 4.1848237341247026e-18" E_per_atom_dist_to_nearby=0.04184226487557474 vasp_rundir=run_iter_1/run_VASP_dwde_xmc REF_energy=-30.91620286 REF_stress="-0.013746960425001354 -0.013746704167361174 -0.006942798200641426 -6.539853262100478e-08 -1.5142525290305373e-07 -1.7558613472934784e-07" pbc="T T T" -Li 5.12093508 1.31266491 -0.40018765 0.03040210 0.18071726 -0.02532936 -0.08104071 0.26880408 -0.04422159 -Li 2.48162667 1.67297365 -0.40018765 0.14130468 -0.11668762 -0.02532936 0.27331101 -0.06421436 -0.04422930 -Li 4.11331740 3.77852741 -0.40018765 -0.17170678 -0.06402964 -0.02532936 -0.19226147 -0.20459453 -0.04422929 -Li 4.58063742 5.10491095 4.76476340 -0.23849437 0.05796796 0.02478709 -0.14936150 0.21576831 0.31244101 -Li 9.94124956 7.00892743 4.76476340 0.16944891 0.17755820 0.02478709 0.26154306 0.02146407 0.31243997 -Li 8.90987013 1.41449290 4.76476340 0.06904546 -0.23552616 0.02478709 -0.11219571 -0.23723243 0.31244671 -Li 6.54593312 8.11288831 7.35432349 0.06588280 -0.12561091 0.23644420 0.04012860 -0.07487496 0.15811380 -Li 11.56358652 3.80294275 7.35432349 -0.14172364 0.00574927 0.23644420 -0.08492167 0.00266551 0.15812048 -Li 5.32223747 1.61250022 7.35432349 0.07584083 0.11986163 0.23644420 0.04476182 0.07220003 0.15811927 -Li 13.04878473 5.89463573 8.07151351 -0.05672301 0.00753376 -0.65570213 0.08274055 -0.05381727 -0.01314760 -Li 10.29639028 6.04459964 8.07151351 0.03488594 0.04535669 -0.65570213 -0.08799749 -0.04475697 -0.01315172 -Li 11.80246007 8.35326120 8.07151351 0.02183708 -0.05289045 -0.65570213 0.00524181 0.09857129 -0.01314898 -Li 9.38629078 4.42511390 3.98635497 0.03683803 0.00393316 0.14150363 -0.00345051 0.02815953 -0.15930667 -Li 6.94970136 3.18700806 3.98635497 -0.01501280 -0.03386925 0.14150363 0.02611878 -0.01108638 -0.15930860 -Li 7.09576497 5.91620932 3.98635497 -0.02182523 0.02993609 0.14150363 -0.02265107 -0.01706904 -0.15931172 -Li 2.47904295 1.44099473 2.56529649 -0.69844241 0.34417414 0.27829658 -0.14114651 0.03684303 -0.25388220 -Li 3.91370961 3.89675444 2.56529649 0.64728475 0.43278180 0.27829658 0.10249659 0.10381961 -0.25387125 -Li 5.32312658 1.42641681 2.56529649 0.05115766 -0.77695594 0.27829658 0.03868442 -0.14064952 -0.25387233 -18 -Lattice="7.941239375884864 -4.835391416880592e-13 -1.7259691855196482e-16 3.970619687942851 6.877315037049329 1.4275565906988016e-16 3.970619687942572 2.292438345682949 6.817312982985913" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.31075263526058133 minim_config_type=minim_mid minim_energy=-32.44381142580203 minim_stress="-0.017608272102133993 -0.01760827210213401 -0.006842919892063335 1.2531281047665616e-18 1.210370974258056e-17 4.079400373843426e-18" E_per_atom_dist_to_nearby=0.0057855954157939316 vasp_rundir=run_iter_1/run_VASP_cp05njgk REF_energy=-31.16454616 REF_stress="-0.00796432793634733 -0.0079641541290427 -0.0084996979191971 -9.925871962892146e-08 -1.4311156274737724e-07 -1.4354222687706318e-07" pbc="T T T" -Li 5.18455850 1.41052428 -0.43832766 -0.01360525 -0.05847090 -0.07242172 0.14815153 -0.00001918 0.07628367 -Li 2.59989069 1.68209422 -0.43832766 -0.04383466 0.04101795 -0.07242172 -0.07409170 -0.12829193 0.07628720 -Li 4.12741107 3.78469723 -0.43832766 0.05743991 0.01745296 -0.07242172 -0.07406357 0.12830955 0.07628243 -Li 4.58367566 5.20295341 4.84537513 -0.23585755 0.09215908 0.14134803 -0.14084733 0.17943300 0.37215223 -Li 10.15529177 7.18357449 4.84537513 0.19774088 0.15817909 0.14134803 0.22582122 0.03226502 0.37215257 -Li 9.08475189 1.36810286 4.84537513 0.03811667 -0.25033817 0.14134803 -0.08497099 -0.21169769 0.37215442 -Li 6.69717894 8.25825510 7.40171911 0.03485691 -0.12732383 0.10110412 -0.00854082 -0.05398051 0.10887722 -Li 11.74450901 3.82557612 7.40171911 -0.12769412 0.03347495 0.10110412 -0.04247820 0.03438498 0.10887991 -Li 5.38203137 1.67079954 7.40171911 0.09283721 0.09384888 0.10110412 0.05102207 0.01959940 0.10888031 -Li 13.29550504 6.02947804 7.88669783 0.06026248 0.10555754 -0.25367416 0.06203322 0.06599860 0.00326824 -Li 10.48578810 6.10296166 7.88669783 0.06128427 -0.10496761 -0.25367416 0.02615069 -0.08672040 0.00326968 -Li 11.95428525 8.49950610 7.88669783 -0.12154675 -0.00058993 -0.25367416 -0.08818336 0.02072189 0.00326749 -Li 9.55721778 4.55975345 4.00670839 0.04978707 0.01816828 0.01573467 0.05404265 0.01705931 -0.40145776 -Li 7.11149320 3.19796065 4.00670839 -0.00915934 -0.05220101 0.01573467 -0.01224892 -0.05533214 -0.40145832 -Li 7.15500834 5.99691666 4.00670839 -0.04062773 0.03403273 0.01573467 -0.04179533 0.03826950 -0.40145747 -Li 2.20025495 1.60271758 2.51003226 -0.30851709 0.16421824 0.06790906 0.25412923 -0.06813517 -0.15913127 -Li 4.25848675 4.17048025 2.51003226 0.29647571 0.18507452 0.06790906 -0.18607188 -0.18601597 -0.15912420 -Li 5.45311855 1.10411789 2.51003226 0.01204138 -0.34929275 0.06790906 -0.06805851 0.25415171 -0.15912636 -19 -Lattice="5.3089657604117235 0.0 0.0 0.0 5.3089657604117235 0.0 0.0 0.0 13.249405418553096" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="89 P422 P 4 2 @ 0.01" minim_pressure_GPa=0.03828758256905218 minim_config_type=minim_mid minim_energy=-31.879309119029575 minim_stress="0.010249608683743363 0.010249608683743366 0.0495366326931517 0.0 3.364460040912335e-32 0.0" E_per_atom_dist_to_nearby=0.034186429490292936 vasp_rundir=run_iter_1/run_VASP_pqhg1ow1 REF_energy=-32.8217469 REF_stress="-0.017250607486832204 -0.017250607499315222 -0.012247097951162415 7.48981095105991e-11 3.744905475529955e-11 -6.241509125883259e-12" pbc="T T T" -Li 4.33715144 3.56421416 8.47956722 0.15177884 -0.16205132 0.17424964 -0.01162484 0.19337912 -0.42783758 -Li 0.97181432 1.74475160 8.47956722 -0.15177884 0.16205132 0.17424964 0.01162488 -0.19337914 -0.42783759 -Li 1.74475160 4.33715144 8.47956722 0.16205132 0.15177884 0.17424964 -0.19337933 -0.01162487 -0.42783765 -Li 3.56421416 0.97181432 8.47956722 -0.16205132 -0.15177884 0.17424964 0.19337939 0.01162484 -0.42783766 -Li 0.97181432 3.56421416 4.76983819 -0.15177884 -0.16205132 -0.17424964 0.01162528 0.19337932 0.42783462 -Li 4.33715144 1.74475160 4.76983819 0.15177884 0.16205132 -0.17424964 -0.01162535 -0.19337927 0.42783463 -Li 3.56421416 4.33715144 4.76983819 -0.16205132 0.15177884 -0.17424964 0.19337928 -0.01162543 0.42783459 -Li 1.74475160 0.97181432 4.76983819 0.16205132 -0.15177884 -0.17424964 -0.19337931 0.01162542 0.42783459 -Li 0.97626128 1.63244362 2.28610706 -0.25295518 0.07637947 0.11899589 0.18501166 -0.04016022 0.10871962 -Li 4.33270448 3.67652214 2.28610706 0.25295518 -0.07637947 0.11899589 -0.18501173 0.04016022 0.10871960 -Li 3.67652214 0.97626128 2.28610706 -0.07637947 -0.25295518 0.11899589 0.04016032 0.18501172 0.10871950 -Li 1.63244362 4.33270448 2.28610706 0.07637947 0.25295518 0.11899589 -0.04016038 -0.18501177 0.10871948 -Li 4.33270448 1.63244362 10.96329836 0.25295518 0.07637947 -0.11899589 -0.18501109 -0.04015999 -0.10871543 -Li 0.97626128 3.67652214 10.96329836 -0.25295518 -0.07637947 -0.11899589 0.18501114 0.04016002 -0.10871537 -Li 1.63244362 0.97626128 10.96329836 0.07637947 -0.25295518 -0.11899589 -0.04015968 0.18501154 -0.10871537 -Li 3.67652214 4.33270448 10.96329836 -0.07637947 0.25295518 -0.11899589 0.04015977 -0.18501151 -0.10871532 -Li 2.65448288 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000134 -Li 0.00000000 2.65448288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000134 -Li 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000197 -19 -Lattice="5.318002039943443 5.420466070683137e-63 -5.821005409106991e-49 -9.269937644066585e-63 5.318002039943443 -2.1701999759066147e-18 1.5079450328990085e-47 -5.3753809008166285e-18 13.029738764049561" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="89 P422 P 4 2 @ 0.01" minim_pressure_GPa=0.03828758256905218 minim_config_type=minim_mid minim_energy=-32.51227330640957 minim_stress="0.01378815722507999 0.01378815722507999 0.027543359193318087 1.6576584804903453e-18 1.7539840212917417e-49 8.765231189929968e-66" E_per_atom_dist_to_nearby=0.005149703318165333 vasp_rundir=run_iter_1/run_VASP_mgqiz6m2 REF_energy=-32.30115225 REF_stress="-0.018596690485423915 -0.0185966910221937 -0.02171664449992204 1.8724527377649774e-11 -3.1207545629416294e-11 4.369056388118281e-11" pbc="T T T" -Li 4.35824172 3.55858957 8.34587547 0.04529269 -0.03145537 0.05154149 -0.05367325 0.22063077 -0.58478369 -Li 0.95976032 1.75941247 8.34587547 -0.04529269 0.03145537 0.05154149 0.05367336 -0.22063081 -0.58478373 -Li 1.75941247 4.35824172 8.34587547 0.03145537 0.04529269 0.05154149 -0.22063061 -0.05367329 -0.58478372 -Li 3.55858957 0.95976032 8.34587547 -0.03145537 -0.04529269 0.05154149 0.22063076 0.05367332 -0.58478369 -Li 0.95976032 3.55858957 4.68386329 -0.04529269 -0.03145537 -0.05154149 0.05367268 0.22063081 0.58478349 -Li 4.35824172 1.75941247 4.68386329 0.04529269 0.03145537 -0.05154149 -0.05367278 -0.22063083 0.58478349 -Li 3.55858957 4.35824172 4.68386329 -0.03145537 0.04529269 -0.05154149 0.22063069 -0.05367266 0.58478344 -Li 1.75941247 0.95976032 4.68386329 0.03145537 -0.04529269 -0.05154149 -0.22063082 0.05367268 0.58478340 -Li 0.87061374 1.76005284 2.32913655 -0.22619487 0.01918719 -0.00605020 0.40432385 -0.34399292 -0.03847202 -Li 4.44738830 3.55794920 2.32913655 0.22619487 -0.01918719 -0.00605020 -0.40432394 0.34399286 -0.03847199 -Li 3.55794920 0.87061374 2.32913655 -0.01918719 -0.22619487 -0.00605020 0.34399262 0.40432395 -0.03847202 -Li 1.76005284 4.44738830 2.32913655 0.01918719 0.22619487 -0.00605020 -0.34399281 -0.40432390 -0.03847207 -Li 4.44738830 1.76005284 10.70060222 0.22619487 0.01918719 0.00605020 -0.40432464 -0.34399279 0.03847249 -Li 0.87061374 3.55794920 10.70060222 -0.22619487 -0.01918719 0.00605020 0.40432471 0.34399275 0.03847249 -Li 1.76005284 0.87061374 10.70060222 0.01918719 -0.22619487 0.00605020 -0.34399253 0.40432455 0.03847247 -Li 3.55794920 4.44738830 10.70060222 -0.01918719 0.22619487 0.00605020 0.34399273 -0.40432450 0.03847257 -Li 2.65900102 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000001 0.00000003 -0.00000056 -Li 0.00000000 2.65900102 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000001 -0.00000003 -0.00000055 -Li -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000001 0.00000003 0.00000019 -18 -Lattice="7.479871583440349 -0.009694753472227386 -0.012642829105940173 -1.5503014960090848 7.317454350009662 -0.01264282910594011 -1.5503014960090826 -1.9106327217551495 7.063623758961232" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=32 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="161 R3c R 3 -2\"c @ 0.01" minim_pressure_GPa=0.056115227057230654 minim_config_type=minim_mid minim_energy=-32.83616038807322 minim_stress="-0.03982336087263099 -0.03888577972539658 -0.03696282394563279 0.003579114090441332 0.0029041195964137068 0.0022269322242018117" E_per_atom_dist_to_nearby=0.016056275408115495 vasp_rundir=run_iter_1/run_VASP_avj_wnx9 REF_energy=-31.61039875 REF_stress="-0.00188362417153054 -0.0016801245287525793 -0.0012624392615278887 0.0007773296862727509 0.0006307689657182644 0.0004836833592123279" pbc="T T T" -Li 0.03900579 0.14298679 2.33577681 0.49636616 0.14339488 0.41859278 -0.13316366 0.05124187 0.31952577 -Li 0.13188517 2.23825537 0.67129665 0.03807065 0.27058249 0.60621540 0.07756924 0.33964981 -0.03275126 -Li 2.16308404 0.49521060 0.74407922 0.25693697 0.56133270 0.24708372 0.31639453 -0.06947778 0.13237903 -Li 2.32151947 2.76618721 5.85494586 0.03807065 0.51525924 0.41859278 0.07756817 -0.11975020 0.31952137 -Li 4.35271834 3.28868905 4.19046570 0.25693697 0.09299274 0.60621540 0.31639076 0.14587177 -0.03275742 -Li 2.22864008 4.91726681 4.26324827 0.49636616 0.36705808 0.24708372 -0.13316468 0.29528425 0.13238293 -Li 2.84334535 1.01026081 3.60544605 -0.51726827 0.14029711 -0.38799430 -0.23800943 -0.05881209 -0.05223623 -Li 0.40287947 2.70615403 3.82346693 0.24384275 -0.25088651 -0.56159238 -0.00853007 0.01312381 -0.25018258 -Li 2.56512430 3.44564610 1.91105761 -0.29573611 -0.59086051 0.03483301 0.01459991 -0.24015697 -0.07035312 -Li 5.69311675 0.28221465 0.07363417 0.24384275 -0.47727399 -0.38799430 -0.00853365 -0.24502301 -0.05223193 -Li -1.17481149 5.57058352 0.29165505 -0.29573611 0.18693175 -0.56159238 0.01459583 -0.00564032 -0.25018505 -Li -0.89659044 -1.38930067 5.45551232 -0.51726827 -0.41110767 0.03483301 -0.23800623 -0.03518923 -0.07035600 -Li 5.07397008 2.98650042 0.66685993 -0.05436331 -0.32067969 0.04459468 -0.22508127 -0.12143565 0.20263012 -Li 1.87723774 -0.80372672 5.56228919 -0.30260354 0.07400717 -0.10360287 -0.07246207 0.25931593 -0.18429270 -Li -1.17319048 4.93820827 3.05725080 0.13475470 -0.02718763 -0.29813004 0.26868292 -0.17345518 -0.06470056 -Li 5.61717353 0.96146173 4.19867181 -0.30260354 -0.11925573 0.04459468 -0.07245951 -0.24525740 0.20262187 -Li 2.56674531 6.28060942 2.01783448 0.13475470 -0.28086854 -0.10360287 0.26868486 -0.01748641 -0.18430425 -Li -0.21626721 2.57747426 6.58906268 -0.05436331 0.12626412 -0.29813004 -0.22507565 0.22719683 -0.06471000 -18 -Lattice="7.660616248089059 -0.03271970705154324 -0.04266943618877296 -1.6100650967720478 7.489579578579299 -0.04266943618877277 -1.610065096772046 -1.984286969965304 7.222065367018117" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=32 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="161 R3c R 3 -2\"c @ 0.01" minim_pressure_GPa=0.056115227057230654 minim_config_type=minim_mid minim_energy=-34.9988106425853 minim_stress="-0.02824637696726378 -0.0271589991508674 -0.024928814101824844 0.004150946588225892 0.0033681087067685637 0.002582727592548192" E_per_atom_dist_to_nearby=0.004766133088571989 vasp_rundir=run_iter_1/run_VASP_koazb5mq REF_energy=-31.44236785 REF_stress="0.00010494101450316208 0.0005108577477502536 0.001343451253785765 0.00154968712423244 0.0012574407614274433 0.0009642249674250147" pbc="T T T" -Li 0.16139947 0.18195298 2.39489360 0.10999154 0.11765776 0.11348511 -0.21926133 -0.09522222 0.34068954 -Li 0.14480319 2.26219303 0.81005358 0.09247668 0.07538748 0.15679652 -0.04801988 0.38977955 -0.13776495 -Li 2.18384726 0.62465764 0.79704832 0.05472093 0.12392150 0.14307145 0.39130898 -0.14169094 -0.00357590 -Li 2.36504622 2.93170577 5.96325685 0.09247668 0.13186944 0.11348511 -0.04800874 -0.23416850 0.34068698 -Li 4.40409029 3.34398407 4.37841683 0.05472093 0.10602277 0.15679652 0.39130869 0.03330626 -0.13775813 -Li 2.38164250 5.00197316 4.36541157 0.10999154 0.07907452 0.14307145 -0.21924991 0.35372469 -0.00357609 -Li 2.65569022 1.12413092 3.67824676 -0.23095543 0.01224602 0.08543915 0.12819806 -0.31989169 0.12163000 -Li 0.55296340 2.81801715 3.68766469 0.05955900 0.14049270 -0.19366143 -0.33944556 0.10201173 0.08906565 -Li 2.64367180 3.27041314 2.03991603 0.12521072 -0.20965921 0.03399285 0.16974843 0.16674100 -0.27738397 -Li 5.99333662 0.06129283 0.06721407 0.05955900 -0.22347953 0.08543915 -0.33944040 0.05955076 0.12163427 -Li -1.18663633 5.87489405 0.07663201 0.12521072 0.08722241 -0.19366143 0.16975116 -0.31114966 0.08906516 -Li -1.17461790 -1.45991212 5.69361815 -0.23095543 0.07933663 0.03399285 0.12819678 0.20045743 -0.27738729 -Li 5.19035415 2.98808541 0.59067163 -0.06579121 -0.16937941 -0.05245422 -0.14933582 -0.05756648 0.04972162 -Li 1.85481422 -0.90693785 5.65282686 -0.15219410 -0.02490343 -0.10948100 -0.02557233 0.08901186 -0.13968628 -Li -1.26956893 5.03685454 3.03901541 0.00698186 -0.06576340 -0.17718843 0.09236619 -0.13316979 -0.04269736 -Li 5.68512235 0.94127401 4.20170432 -0.15219410 -0.09927147 -0.05245422 -0.02556534 -0.15799681 0.04972231 -Li 2.56073920 6.34878312 1.99912474 0.00698186 -0.15405998 -0.10948100 0.09236943 -0.00668052 -0.13969001 -Li -0.25001907 2.56423142 6.65004810 -0.06579121 -0.00671480 -0.17718843 -0.14934840 0.06295334 -0.04269554 +Lattice="4.823903357503583 0.04978323745729077 0.048477488088862736 0.18144722000624786 4.82074671390209 0.04847748808807878 0.18144722000662306 0.17655988445667026 4.817756277942651" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=55 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.3161848818510393 optimize_config_type=optimize_mid optimize_energy=-21.793322387389903 optimize_stress="0.5584857347010912 0.5496668254394748 0.5415327412504921 0.15300024142706692 0.15723542498101695 0.16147058783713827" optimize_virial="_JSON [[-62.5005946144944, -18.07030533723822, -17.596344803725657], [-18.07030533723824, -61.51366327749505, -17.12238195384939], [-17.596344803725664, -17.122381953849374, -60.603371273914604]]" E_per_atom_dist_to_nearby=0.26724546940753235 _ConfigSet_loc=" / 0 / 18" vasp_rundir=run_iter_1/run_VASP_mebj2twg REF_energy=-11.66746664 REF_stress="1.1544809524473123 1.1527080186938652 1.151072738315918 0.030759243263325492 0.03161069590736597 0.03246213464532412" pbc="T T T" +Li 2.32667556 2.26400585 2.20462393 -0.19408381 -0.18885610 -0.18390265 0.03754084 0.03653344 0.03557909 +Li 3.77768586 3.67593275 3.57951783 -0.36527711 -0.35543826 -0.34611557 0.59616866 0.58010623 0.56489190 +Cu 4.87392865 3.85077549 0.93867720 0.43798125 4.32048042 -3.47899881 0.09542499 -1.14980405 2.13550028 +Cu 3.98238860 1.06501691 4.74036785 4.33082634 -3.46927036 0.41221080 -1.14674044 2.13815534 0.06995763 +Cu 1.17333095 4.84370420 3.82447270 -3.34975495 0.52961996 4.41140066 2.10602642 0.03795184 -1.20607377 +Cu 0.00445849 1.73711467 2.71359570 -2.55066119 -0.07677089 1.91039274 -0.19519122 0.58103889 -2.08031803 +Cu 1.73658903 2.71149586 -0.11505477 -0.14637003 1.84202154 -2.59747939 0.57544243 -2.08515609 -0.15556587 +Cu 2.75789067 -0.07085260 1.66439414 1.83733950 -2.60178632 -0.12750778 -2.06867168 -0.13882561 0.63602877 8 -Lattice="5.106746870047602 -3.737843234211871e-17 2.882014459652239e-17 2.5533734350238015 4.422572520157893 2.1414649719485728e-17 2.553373435023802 1.4741908400526318 4.650750767404062" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=47 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="155 R32 R 3 2\" @ 0.01" minim_pressure_GPa=0.006581747399494244 minim_config_type=minim_mid minim_energy=-21.488326997566276 minim_stress="1.7170627547344208 1.7170627547344197 1.289169172809896 -7.485537259950722e-16 2.999240593321175e-16 1.9346272886480844e-16" E_per_atom_dist_to_nearby=0.34076961748452606 vasp_rundir=run_iter_1/run_VASP_srmb93ss REF_energy=-13.34525988 REF_stress="1.2306550584014115 1.230667129910725 1.3232583733692191 -1.8360397735245745e-06 -3.163752319309839e-06 -1.0572230164950365e-05" pbc="T T T" -Li 5.10674687 2.94838168 3.60999304 -0.00000000 -0.00000000 -10.23970844 -0.00003819 0.00000245 -0.35991412 -Li 5.10674687 2.94838168 1.04075770 0.00000000 0.00000000 10.23970844 0.00001777 0.00003370 0.35991378 -Cu 2.65997433 2.81904255 1.07308417 -2.38771765 -1.15276840 -0.31124120 -0.19003372 1.46740166 0.25429484 -Cu 1.33539725 0.89408407 1.07308417 2.19218554 -1.49143994 -0.31124120 -1.17468432 -0.90063252 0.25354540 -Cu 3.66474874 0.70944591 1.07308417 0.19553210 2.64420834 -0.31124120 1.36866489 -0.56450005 0.25433644 -Cu 8.77149561 5.18731745 3.57766657 0.19553210 -2.64420834 0.31124120 1.36731059 0.56697773 -0.25352905 -Cu 7.76672120 3.07772081 3.57766657 -2.38771765 1.15276840 0.31124120 -0.19545189 -1.46755596 -0.25434225 -Cu 6.44214412 5.00267930 3.57766657 2.19218554 1.49143994 0.31124120 -1.17578513 0.89827299 -0.25430505 -12 -Lattice="5.210736574348113 -0.00025353734814449665 -0.01315856619043625 0.3432014746202381 5.593805689110224 -0.03247867963212687 1.1097639345168344 2.3453538853061127 5.116154159971851" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.1749691164088458 minim_config_type=minim_mid minim_energy=-44.707062013822785 minim_stress="1.2827751330696517 1.4072901711599795 1.0579385287572562 0.28957875045846154 -0.09375092757372533 0.02996045460785932" E_per_atom_dist_to_nearby=0.4941376634773711 vasp_rundir=run_iter_1/run_VASP_k6jzm3do REF_energy=-16.78216821 REF_stress="1.2320804274901576 1.2460428382441169 1.2101803815685788 0.0017290591149786924 -0.012701149427482647 0.002539426532118824" pbc="T T T" -Li 6.19251327 4.11143036 4.40639616 -0.70448736 -1.33470932 0.09352422 0.25166538 0.84710981 0.08562426 -Li 0.99059408 4.40097896 1.77887536 0.95119220 -3.95720223 2.27715765 -0.53676035 -0.01726452 -0.26310828 -Li 3.31598835 5.60710675 1.67313601 -1.92086104 1.92631017 -0.77001215 0.66471435 0.35523871 0.95677210 -Cu 2.32149498 2.75267534 2.76105618 1.68667638 -1.25179341 -1.18717175 -2.19076109 0.24841303 -0.85142450 -Cu 3.95843371 3.98709115 3.47727053 0.65069785 -2.64449935 0.56602793 1.33332973 1.60164040 1.09950452 -Cu 4.61626273 2.48601026 1.69099070 -2.25755880 1.12205077 5.02836254 1.35200712 -0.28344084 -0.79423681 -Cu 2.00102165 1.93732524 0.72437115 4.24681376 -3.18320546 -1.95241722 -1.21690024 -0.62965703 -0.73551627 -Cu 4.81717062 5.21061086 -0.24377666 0.56225771 0.02970689 -1.70509861 1.50328752 2.13213365 2.46291660 -Cu 4.38545337 7.13265810 3.52171297 0.81314237 5.20098640 -0.95320060 -1.03992082 -1.90058779 -2.25569567 -Cu 1.20091818 6.45472828 3.06760782 -2.90338009 -0.60183040 -0.87937949 2.21846353 -1.16280813 -1.95170853 -Cu 3.32222603 3.68813468 0.31081004 2.63245892 1.99416871 -0.38009830 -0.56183320 -1.66537808 0.67613478 -Cu 2.67163928 2.19846504 4.96707935 -3.75695191 2.70001723 -0.13769422 -1.77729193 0.47460079 1.57073779 -16 -Lattice="4.723495717532957 -0.006290528644826419 -0.00485567623382504 -1.99985819257328 4.389327279821856 -0.014925934856712501 -0.6633327144873384 -2.5617843037640635 13.624691661994667" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.15623256231742966 minim_config_type=minim_mid minim_energy=-39.074411317343056 minim_stress="0.021602004685642637 0.07334061935276416 0.21332128935552142 0.07441447235485292 -0.00030316436495474673 -0.007003912703925964" E_per_atom_dist_to_nearby=0.48812622291324237 vasp_rundir=run_iter_1/run_VASP_omxy49_x REF_energy=-27.73886423 REF_stress="0.30568665051762567 0.3061225497817475 0.2968803666742408 -0.016700906218840763 0.007046604646098704 0.0003497689535128685" pbc="T T T" -Li 1.80884930 0.76514829 13.05183096 3.11735136 2.05319955 -0.53827392 -0.27931035 0.04950986 -0.39093761 -Li 2.15961441 1.56781020 1.65890516 -0.68452944 -0.33714927 0.70547894 0.21821903 0.24382607 -0.09600402 -Li 0.05882894 -1.16168894 9.65092677 0.26835182 0.01547017 -0.60824018 0.07916827 -0.16256481 -0.37523931 -Li 1.59660821 2.20285643 7.20992341 0.65501780 -0.75563543 -2.41241365 -0.04807553 0.04864076 -0.34971501 -Li -0.23513499 2.29224012 12.34845140 -0.96575212 0.02576749 2.07931234 -0.39424874 0.25525250 -0.16320656 -Li 2.64351979 2.52359332 4.07754594 -1.83054033 -1.92509920 1.44159981 -0.45318221 -0.09238102 0.08939899 -Li -0.80593396 -0.49433130 11.92679534 0.26987665 -0.83113199 -1.04300078 0.12680224 0.13733113 0.45407874 -Li -0.29584662 0.97222399 4.64157455 -1.12324901 2.06146000 -3.46931837 0.26761800 -0.71406674 0.19883582 -Li 0.50979345 1.74559644 9.76821562 -0.72298042 0.76332444 1.27378425 0.13991675 -0.34695272 0.07621874 -Li -0.72429743 0.82534328 7.49101862 0.14216588 -0.49604087 0.04587209 -0.06363605 0.04931414 0.03850297 -Li 4.29195738 -0.06053040 1.78937472 0.99606538 2.47167566 -1.34701173 -0.30196576 -0.15291226 0.27871281 -Li 1.15791303 -0.75155191 6.33848130 1.41778785 1.06216434 -0.63362923 -0.02344131 0.01965731 0.55455091 -Cu 2.13325583 -0.37554002 8.49322085 0.88202838 -1.36773618 -1.10376815 -0.03109466 0.20977603 0.53920495 -Cu 0.32503012 3.28033068 4.45678880 -3.44000637 -4.42408450 1.98177983 0.61538885 1.10432009 0.35897249 -Cu 1.74423086 -0.49962809 0.78714561 -1.44674609 4.64515346 -0.41884535 0.39601830 -1.22587865 0.09281602 -Cu -0.02427916 2.16138047 2.54160686 2.46515866 -2.96133768 4.04667412 -0.24817684 0.57712831 -1.30618993 +Lattice="4.812563484026576 0.0033490325104429852 0.003261191757283825 0.13472076414829712 4.8106786235927474 0.00326119175650085 0.13472076414867576 0.1310920197681175 4.8088932549208625" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_last_unconverged buildcell_config_i=55 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.3161848818510393 optimize_config_type=optimize_last_unconverged optimize_energy=-23.931286142650162 optimize_stress="0.5515873023754052 0.5447359839564133 0.5384166989775773 0.11886428821488218 0.1221545580464796 0.1254448117981996" optimize_virial="_JSON [[-61.406975737968686, -13.965489200616094, -13.59919263899707], [-13.965489200616084, -60.644233843402716, -13.232894287242587], [-13.599192638997081, -13.232894287242559, -59.94072203723519]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 _ConfigSet_loc=" / 0 / 19" vasp_rundir=run_iter_1/run_VASP_kep_60qu REF_energy=-12.06363508 REF_stress="1.1243171698639234 1.122004247429598 1.119870816273741 0.04012771725997214 0.04123850954522679 0.042349269031350986" pbc="T T T" +Li 2.25643396 2.19565623 2.13806703 0.04907618 0.04775430 0.04650176 0.02455345 0.02389605 0.02326761 +Li 3.74013041 3.63938887 3.54393245 -0.91564431 -0.89098115 -0.86761188 0.30580152 0.29754396 0.28973959 +Cu 4.90570635 3.77842789 0.76725967 1.41896195 3.38433269 -2.77791176 -0.81997771 -1.31498830 3.52747002 +Cu 3.91093542 0.89455649 4.77865174 3.42180621 -2.74169437 1.39939586 -1.33690044 3.50546063 -0.87722779 +Cu 1.00098354 4.88020022 3.75670565 -2.64726446 1.49178269 3.45695383 3.46763263 -0.91501504 -1.40824158 +Cu -0.06171231 1.74497094 2.67824843 -2.38482957 -0.55654377 1.76049291 -0.76028497 0.47331978 -1.32592512 +Cu 1.74263604 2.67439770 -0.18045267 -0.62143726 1.69692759 -2.41469270 0.45235202 -1.34609815 -0.73736656 +Cu 2.72097141 -0.13603988 1.67318689 1.67933127 -2.43157797 -0.60312803 -1.33317650 -0.72411894 0.50828383 +24 +Lattice="8.023645838663812 -0.0030598497220188196 -1.3664517400089224e-18 -0.38236478295135173 8.014530496526044 2.5075454175961927e-18 -3.8206405278562294 -4.005735323402011 6.1139131545450685" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="43 Fdd2 F 2 -2d @ 0.01" optimize_pressure_GPa=0.10044086293002374 optimize_config_type=optimize_mid optimize_energy=26.842568084980858 optimize_stress="0.776498604808664 0.7967988874583568 0.9189995402141804 -2.4704933635532833e-16 4.2098922380147746e-17 0.21446953252870127" optimize_virial="_JSON [[-305.28247937136126, -84.31926372373597, 1.6007252497894843e-11], [-84.31926372373586, -313.2635891645067, 9.651033996665793e-12], [1.5990388477641252e-11, 9.65041999568706e-12, -361.3070988670174]]" E_per_atom_dist_to_nearby=0.36394042506799884 _ConfigSet_loc=" / 0 / 20" vasp_rundir=run_iter_1/run_VASP_qpad6oep REF_energy=-36.86662757 REF_stress="0.9820588320807934 0.9822603824503392 0.9634980155366403 -0.001751614225027643 -0.0016706788909848509 0.002129457836113246" pbc="T T T" +Li 5.35570097 1.94126819 0.91964287 0.03833457 -3.41489799 1.33180229 0.36992497 -0.17287389 0.09864991 +Li 2.28558011 6.07020245 0.91964287 -0.03833457 3.41489799 1.33180229 -0.37046936 0.18041467 0.10868520 +Li 1.94354477 2.57151630 3.97659945 3.41289224 0.12314354 1.33180229 0.19773038 -0.36152328 0.10870025 +Li -2.32590953 5.44301419 3.97659945 -3.41289224 -0.12314354 1.33180229 -0.19017446 0.36133400 0.09863098 +Li -0.19118238 4.00726524 5.45102755 0.00000000 0.00000000 0.71320490 0.01489069 0.00618867 0.29405164 +Li 3.82064054 4.00573532 2.39407098 0.00000000 0.00000000 0.71320490 0.00547666 0.01516644 0.29404869 +Cu -0.17570276 6.17145421 2.30369113 -3.65041601 -0.47261858 -6.54973793 -0.10501344 0.24578301 0.31803106 +Cu -0.20666200 1.84307628 2.30369113 3.65041601 0.47261858 -6.54973793 0.09472184 -0.28328434 0.32866902 +Cu -2.16103754 -0.11777179 5.36064771 0.29952108 3.66867722 -6.54973793 -0.28743317 0.08122692 0.32867888 +Cu 2.16103757 0.11777178 5.36064771 -0.29952108 -3.66867722 -6.54973793 0.25047052 -0.09327955 0.31802053 +Cu 1.13121868 0.26584847 3.33770370 3.91165976 -2.85996395 0.15138806 1.24466112 -0.91097451 -1.38712813 +Cu -1.13121865 -0.26584847 3.33770370 -3.91165976 2.85996395 0.15138806 -1.25913446 0.90487671 -1.39307687 +Cu 7.62038924 2.86168379 0.28074712 3.04168550 -3.77208499 0.15138806 0.96338580 -1.21494529 -1.39310187 +Cu 0.02089184 5.14978684 0.28074712 -3.04168550 3.77208499 0.15138806 -0.96879849 1.20020273 -1.38711231 +Cu 6.30266210 4.26792691 1.69970347 4.87869331 1.05166660 3.70740718 0.80734434 0.12781902 -0.25575420 +Cu 1.33861899 3.74354373 1.69970347 -4.87869331 -1.05166660 3.70740718 -0.81247574 -0.07114711 -0.22989844 +Cu -0.33574620 1.51562387 4.75666004 -0.81985635 -4.92295507 3.70740718 -0.03265437 -0.81493314 -0.22988010 +Cu 0.33574623 -1.51562388 4.75666004 0.81985635 4.92295507 3.70740718 0.08950775 0.81248503 -0.25577150 +Cu 2.94773079 2.51866259 0.59400242 1.94021435 4.53426372 2.67356085 0.18897338 -1.75509998 0.86474208 +Cu 4.69355029 5.49280805 0.59400242 -1.94021435 -4.53426372 2.67356085 -0.19496637 1.74968193 0.84966218 +Cu 1.25296198 4.94949866 3.65095900 -4.43747294 -2.15239708 2.67356085 1.75694380 -0.11203718 0.84967597 +Cu -1.63532674 3.06503183 3.65095900 4.43747294 2.15239708 2.67356085 -1.76207315 0.10579996 0.86472657 +Cu 3.82064054 4.00573532 4.88087458 -0.00000000 -0.00000000 -3.34204582 -0.02295150 0.02105198 0.40337691 +Cu 4.01182293 -0.00152993 1.82391800 -0.00000000 -0.00000000 -3.34204582 0.02211328 -0.02193278 0.40337357 16 -Lattice="4.694135971139147 0.015151467180029979 -0.02044390575234101 -1.9675281120219037 4.370846617664237 -0.011912236218173023 -0.7160973756651218 -2.5705293467334185 13.41471267375726" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.15623256231742966 minim_config_type=minim_mid minim_energy=-43.97992889831536 minim_stress="0.05690119597191228 0.050409268941618735 0.11648228107423905 0.0565243109695946 0.04103764919388174 -0.026012364678823854" E_per_atom_dist_to_nearby=0.7302866386196927 vasp_rundir=run_iter_1/run_VASP_smc95s5y REF_energy=-27.01206254 REF_stress="0.303134104514328 0.3038112052695857 0.2883663406281056 -0.017111854644533835 0.008973346573251908 0.0026358144196932222" pbc="T T T" -Li 1.67100805 0.90192152 12.78262860 1.88797476 1.41112940 -1.07195127 0.20973364 -0.31751563 -0.59650500 -Li 2.20218771 1.65840703 1.77218574 -1.27471785 -0.50755907 0.25410344 0.30893637 0.20652302 -0.21399329 -Li 0.05304478 -1.12365230 9.46976459 0.52687320 0.13294560 -0.16274297 -0.04681568 -0.12483725 -0.33602129 -Li 1.51789226 2.04333911 7.03650068 1.20024113 0.31948014 -2.84816636 0.05842713 0.21570686 -0.27682177 -Li -0.27816745 2.33719969 12.36366805 -0.49378060 1.42198883 2.89748549 -0.46512476 0.51743119 -0.50737673 -Li 2.64648444 2.40149599 4.18393174 -1.99289763 -1.35298942 0.54429503 -1.00606702 0.21471681 -0.00517283 -Li -0.77580519 -0.48938830 11.77046635 -0.63005741 -1.03697362 -0.92660412 -0.05090315 0.18540893 0.47386336 -Li -0.43244679 0.92006153 4.39959612 -0.76372940 0.72054331 -2.52013725 0.54667103 -1.31669598 0.42815430 -Li 0.44769333 1.85796869 9.66869334 -0.27006857 -0.34071895 2.75637595 0.17568167 -0.54664771 0.16078781 -Li -0.75492311 0.70421465 7.30229870 -0.26779767 0.15593800 0.34122808 -0.15480887 0.19007109 0.09229128 -Li 4.43060244 0.00632684 1.52777586 0.92297460 1.38187155 0.51639449 -0.84051281 0.12250832 0.76602661 -Li 1.10620793 -0.67645288 6.19625845 1.54203277 0.39559121 -0.52310874 -0.14285557 -0.08046098 0.44074349 -Cu 2.08209143 -0.50241666 8.24485406 1.36850581 -0.64622218 -0.69015450 0.06845573 0.38121831 0.58418972 -Cu 0.24934958 3.18666118 4.37556948 -3.83640367 -3.85942225 -2.79717567 0.99750360 1.30241539 0.77279351 -Cu 1.78858533 -0.41658328 0.90195748 0.17404904 4.42733269 1.77292556 0.68705345 -1.32876786 -0.11088577 -Cu 0.00339278 2.13849439 2.49635294 1.90680148 -2.62293523 2.45723284 -0.34537474 0.37892547 -1.67207340 +Lattice="5.975541258841238 0.0 0.0 0.0 6.013907939283961 0.0 0.0 0.0 6.820262790979265" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=59 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="34 Pnn2 P 2 -2n @ 0.01" optimize_pressure_GPa=0.01406247868303804 optimize_config_type=optimize_mid optimize_energy=-13.35465213159485 optimize_stress="1.1655753513627547 0.9825672985487408 0.7787068883254074 0.0 0.0 0.0" optimize_virial="_JSON [[-285.67713945743884, -9.944045586962602e-12, 7.084555164738049e-12], [-9.952927371159603e-12, -240.82271029980632, 2.547073663095034e-12], [7.098321930243401e-12, 2.5264235148370062e-12, -190.85746457533938]]" E_per_atom_dist_to_nearby=1.080107817338064 _ConfigSet_loc=" / 0 / 21" vasp_rundir=run_iter_1/run_VASP_7hfx1nga REF_energy=-23.39602074 REF_stress="1.0317748184183215 1.0383589857897895 1.0678377049564798 1.2170942795472353e-09 -7.489810951059909e-10 2.22197724881444e-08" pbc="T T T" +Li 0.26692916 4.56352044 5.67115480 -1.99379597 1.98738872 -0.73831487 0.28419667 -0.16417584 0.00880174 +Li 5.70861210 1.45038750 5.67115480 1.99379597 -1.98738872 -0.73831487 -0.28424041 0.16417791 0.00880173 +Li 3.25469979 4.45734147 2.26102341 -1.99379597 -1.98738872 -0.73831487 0.28419493 0.16417543 0.00880194 +Li 2.72084147 1.55656647 2.26102341 1.99379597 1.98738872 -0.73831487 -0.28423881 -0.16417753 0.00880194 +Cu 1.91189125 2.57785933 5.98068213 2.65921486 -0.15318963 1.77709818 -1.44060346 -1.63552032 1.41149858 +Cu 4.06365001 3.43604861 5.98068213 -2.65921486 0.15318963 1.77709818 1.44065107 1.63552201 1.41149839 +Cu 4.89966188 0.42909464 2.57055073 2.65921486 0.15318963 1.77709818 -1.44060816 1.63552000 1.41149889 +Cu 1.07587938 5.58481330 2.57055073 -2.65921486 -0.15318963 1.77709818 1.44065586 -1.63552197 1.41149873 +Cu 4.64444196 2.63844165 1.23154106 2.02997987 1.40585247 1.78152277 -0.20975342 -0.95877043 0.50732308 +Cu 1.33109930 3.37546629 1.23154106 -2.02997987 -1.40585247 1.78152277 0.20968102 0.95873781 0.50732296 +Cu 1.65667133 0.36851232 4.64167246 2.02997987 -1.40585247 1.78152277 -0.20968766 0.95877063 0.50731655 +Cu 4.31886993 5.64539562 4.64167246 -2.02997987 1.40585247 1.78152277 0.20961349 -0.95873801 0.50731643 +Cu 3.50879746 1.78896458 4.59921509 1.83778527 4.43496684 -2.82030607 0.72645245 -0.48667589 -1.92762614 +Cu 2.46674380 4.22494335 4.59921509 -1.83778527 -4.43496684 -2.82030607 -0.72638332 0.48667712 -1.92762612 +Cu 0.52102683 1.21798938 1.18908369 1.83778527 -4.43496684 -2.82030607 0.72660327 0.48667587 -1.92761447 +Cu 5.45451443 4.79591855 1.18908369 -1.83778527 4.43496684 -2.82030607 -0.72653352 -0.48667678 -1.92761425 +12 +Lattice="4.594773166281849 -1.0197627578170002e-07 -0.14123363483816165 9.90592335401333e-08 6.083967659506329 -1.1701579190879063e-06 -0.8011983877754496 -3.0419824366774066 7.175148985078499" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_last_unconverged buildcell_config_i=67 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="5 C2 C 2y @ 0.01" optimize_pressure_GPa=0.13833600007148522 optimize_config_type=optimize_last_unconverged optimize_energy=-31.610034160842183 optimize_stress="0.058865745330607164 0.15397787845673122 0.1104973411533372 -8.716559373349665e-09 0.02172499586737154 5.72708626881623e-09" optimize_virial="_JSON [[-11.76660899190312, -1.1447822837620392e-06, -4.342585493250485], [-1.144782337186715e-06, -30.778468513862506, 1.7423198649919517e-06], [-4.342585493250485, 1.7423198220932494e-06, -22.087191807290672]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 _ConfigSet_loc=" / 0 / 22" vasp_rundir=run_iter_1/run_VASP_xanndjf_ REF_energy=-18.59198984 REF_stress="0.2922557031360222 0.2895317177505528 0.30706795712344476 -0.0008251233995287619 -0.0013492195566557604 0.001318467079456712" pbc="T T T" +Li 5.09000690 3.05488793 1.00657553 0.88059604 0.14155202 -0.47362668 -1.07588771 0.56011126 0.66709501 +Li -1.29643202 0.01290517 6.02733864 -0.88059604 0.14155223 0.47362662 1.07494425 0.52417238 -0.69118732 +Li 3.75202154 0.56621499 1.90082034 0.99653550 0.47292125 0.10451485 1.25162370 0.41132969 0.28130282 +Li 0.04155336 3.60819951 5.13309362 -0.99653548 0.47292124 -0.10451503 -1.24864748 0.40016940 -0.26685238 +Li 1.13560085 -0.41786913 3.83239168 0.83966906 -0.62197745 -0.56276439 -0.54898496 0.21507970 0.32854494 +Li 2.65797402 2.62411455 3.20152266 -0.83966908 -0.62197721 0.56276463 0.56081590 0.28913026 -0.30701716 +Li 2.28373815 5.04735366 1.65861110 0.68291829 1.73445071 -0.44190836 -0.13262540 -2.18616486 0.29804748 +Li 1.50983680 2.00537055 5.37530230 -0.68291823 1.73445090 0.44190770 0.12819264 -2.13151965 -0.30508914 +Li 2.29738659 0.27084688 -0.07061687 -0.00000000 -0.06036476 0.00000001 -0.01622623 0.72083623 -0.02468398 +Cu 2.26795889 -1.99134852 4.98858532 0.11176550 -1.50371193 -0.17472297 0.61792400 0.65615908 0.28725512 +Cu 1.52561592 1.05063475 2.04532963 -0.11176555 -1.50371186 0.17472355 -0.59621328 0.71930287 -0.24987150 +Cu 2.29738663 2.72755829 -0.07061734 -0.00000001 -0.38610513 0.00000007 -0.01491543 -0.17860637 -0.01754389 16 -Lattice="4.692551175288416 0.017982977679976878 -0.020514195969503622 -1.9642264644816492 4.368429915534493 -0.008316368899283612 -0.7175892657279356 -2.559046865911614 13.403906314132712" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.15623256231742966 minim_config_type=minim_mid minim_energy=-44.36808776618359 minim_stress="0.05937924041456464 0.04944621002134273 0.10101062073513783 0.05644784982540981 0.0495700626334589 -0.026761320965074605" E_per_atom_dist_to_nearby=0.7624419107941707 vasp_rundir=run_iter_1/run_VASP_ewdxvje5 REF_energy=-26.95812428 REF_stress="0.3034624602044374 0.3040201049911613 0.2895397078247018 -0.01624688495766621 0.01012215653346775 0.002298018365891262" pbc="T T T" -Li 1.67633166 0.92457061 12.76218772 1.84962236 1.09628397 -0.91779334 0.20592375 -0.32056641 -0.59559404 -Li 2.21067395 1.67139746 1.78032282 -1.22380737 -0.70307897 0.20430537 0.34158862 0.22111359 -0.19614127 -Li 0.04839908 -1.09320329 9.45157026 0.44477896 0.00617137 0.26728795 -0.06163650 -0.14331952 -0.32508666 -Li 1.51389421 2.02944936 7.01835581 1.22740307 0.59105186 -2.89842452 0.03429272 0.26839817 -0.23483371 -Li -0.29356457 2.34990258 12.38593917 -0.68773195 1.30962240 2.70484920 -0.43230438 0.55317258 -0.61515071 -Li 2.65372362 2.39007391 4.21802690 -2.23137339 -1.24727487 0.26272527 -1.07302252 0.21983591 -0.04175737 -Li -0.78636210 -0.48622959 11.76100383 -0.21829924 -0.59053603 -0.82718330 -0.03912553 0.19067229 0.46480187 -Li -0.43743016 0.91211059 4.38365388 -0.52031090 0.65477436 -2.37775765 0.57889089 -1.34915925 0.41246300 -Li 0.44214604 1.87211596 9.66830905 -0.22152772 -0.36688419 2.89859836 0.17405806 -0.52954383 0.16240899 -Li -0.76375477 0.70597780 7.28899724 -0.16928339 0.21932532 0.41561639 -0.13068201 0.19031380 0.07473776 -Li 4.43807289 0.00988332 1.51713432 0.79765383 1.42392897 0.43909538 -0.82139431 0.09930447 0.75067110 -Li 1.11083332 -0.66879194 6.18708096 1.42415170 0.41215469 -0.59489745 -0.16732318 -0.05699212 0.51003655 -Cu 2.07873769 -0.48269128 8.24054499 1.22489179 -0.63276653 -0.77702414 0.08269498 0.35993881 0.56811607 -Cu 0.23951337 3.18082606 4.38123857 -3.90658201 -3.95963632 -3.00018978 1.04861470 1.23597229 0.63905715 -Cu 1.81047570 -0.40165419 0.91114616 0.32839491 4.06282639 1.58908711 0.60560466 -1.35878679 -0.02024795 -Cu 0.01764137 2.12669989 2.48076186 1.88201934 -2.27596241 2.61170514 -0.34617993 0.41964600 -1.55348078 -24 -Lattice="5.464198390384127 4.553069085252964e-16 -2.4364091891598447e-46 -2.7320991951920632 4.732134617390693 -1.0260647898459613e-46 4.147087849969968e-46 6.864757211167222e-46 15.894482772022231" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="164 P-3m1 -P 3 2\" @ 0.01" minim_pressure_GPa=0.3131672396628773 minim_config_type=minim_mid minim_energy=-80.05102379360854 minim_stress="1.0683414957961392 1.0683414957961401 0.8977305433538466 1.8645516408833455e-32 3.2294981753464877e-32 -7.220052436216495e-16" E_per_atom_dist_to_nearby=0.30807933735529325 vasp_rundir=run_iter_1/run_VASP_zsobzidd REF_energy=-37.67422131 REF_stress="0.3146685070328047 0.3146719635805586 0.2758463651275369 -4.0185956506999355e-07 -3.1589525987920344e-07 3.0697801579105407e-06" pbc="T T T" -Li 4.55350694 1.57737899 1.04232763 -0.00000000 0.00000000 3.02388987 -0.00003182 0.00001048 -0.26177193 -Li 1.82140775 3.15475720 1.04232763 -0.00000000 -0.00000000 3.02388987 -0.00004148 -0.00001246 -0.26177669 -Li 1.82140775 0.00000079 1.04232763 -0.00000000 -0.00000000 3.02388987 -0.00001592 0.00000002 -0.26178178 -Li 3.64280721 0.00000079 14.85215514 -0.00000000 0.00000000 -3.02388987 0.00001645 -0.00000658 0.26165228 -Li 0.91070802 1.57737899 14.85215514 0.00000000 -0.00000000 -3.02388987 0.00004169 0.00001418 0.26165768 -Li 3.64280721 3.15475720 14.85215514 -0.00000000 -0.00000000 -3.02388987 0.00002945 -0.00000599 0.26165535 -Li 1.82140775 3.15475720 4.72808392 -0.00000000 0.00000000 -6.04638702 0.00002870 -0.00000360 0.72243360 -Li -0.91069145 4.73213540 4.72808392 0.00000000 0.00000000 -6.04638702 0.00003376 0.00000457 0.72244257 -Li -0.91069145 1.57737899 4.72808392 -0.00000000 0.00000000 -6.04638702 0.00002196 0.00000172 0.72243251 -Li 0.91070802 1.57737899 11.16639885 0.00000000 0.00000000 6.04638702 -0.00002142 0.00000178 -0.72236410 -Li -1.82139118 3.15475720 11.16639885 -0.00000000 0.00000000 6.04638702 -0.00003102 -0.00000009 -0.72236725 -Li 0.91070802 4.73213540 11.16639885 -0.00000000 0.00000000 6.04638702 -0.00003330 -0.00000459 -0.72235614 -Li 0.91070802 1.57737899 2.91614638 -0.00000000 0.00000000 8.19468234 0.00002819 0.00001277 -0.19068743 -Li 0.91070802 4.73213540 2.91614638 0.00000000 0.00000000 8.19468234 0.00002632 -0.00000088 -0.19068488 -Li -1.82139118 3.15475720 2.91614638 0.00000000 -0.00000000 8.19468234 0.00002398 -0.00001036 -0.19068299 -Li 1.82140775 3.15475720 12.97833639 0.00000000 -0.00000000 -8.19468234 -0.00002901 -0.00000053 0.19071125 -Li -0.91069145 1.57737899 12.97833639 0.00000000 -0.00000000 -8.19468234 -0.00003212 -0.00000274 0.19070591 -Li -0.91069145 4.73213540 12.97833639 -0.00000000 0.00000000 -8.19468234 -0.00001865 0.00000144 0.19071018 -Cu 1.82140775 3.15475720 7.34052442 -0.00000000 0.00000000 9.32592132 -0.00088034 -0.00149992 -2.62230886 -Cu 1.82140775 0.00000079 7.34052442 -0.00000000 0.00000000 9.32592132 0.00166699 -0.00005157 -2.62229279 -Cu 4.55350694 1.57737899 7.34052442 -0.00000000 0.00000000 9.32592132 -0.00092101 0.00139447 -2.62227620 -Cu 0.91070802 1.57737899 8.55395836 -0.00000000 -0.00000000 -9.32592132 0.00087894 0.00149590 2.62233562 -Cu 3.64280721 3.15475720 8.55395836 0.00000000 -0.00000000 -9.32592132 0.00092139 -0.00139492 2.62230594 -Cu 3.64280721 0.00000079 8.55395836 -0.00000000 -0.00000000 -9.32592132 -0.00166176 0.00005690 2.62230814 -24 -Lattice="5.422245544420458 4.637867743562653e-16 -2.1359433113626717e-46 -2.7111227722102287 4.6958023870250996 -4.90621064959972e-47 5.507826730943255e-46 1.0631107703417288e-45 15.837433076213436" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="164 P-3m1 -P 3 2\" @ 0.01" minim_pressure_GPa=0.3131672396628773 minim_config_type=minim_mid minim_energy=-91.70432446991153 minim_stress="1.0618023243275352 1.061802324327536 0.8146195057893458 7.542985852883782e-32 -1.9675841000144296e-45 -3.321181839281027e-16" E_per_atom_dist_to_nearby=0.5844273450256297 vasp_rundir=run_iter_1/run_VASP_xtrlwkue REF_energy=-36.48324492 REF_stress="0.30710556108621506 0.30710859007811087 0.2835972607209324 -2.248441247508185e-07 -1.800300892269767e-07 2.524952584803065e-06" pbc="T T T" -Li 4.51854617 1.56526824 1.06655341 -0.00000000 0.00000000 3.57013383 -0.00002134 0.00001284 -0.39999334 -Li 1.80742340 3.13053570 1.06655341 -0.00000000 0.00000000 3.57013383 -0.00002524 -0.00001400 -0.39999430 -Li 1.80742340 0.00000078 1.06655341 0.00000000 -0.00000000 3.57013383 0.00000006 0.00000054 -0.39999553 -Li 3.61483858 0.00000078 14.77087966 -0.00000000 0.00000000 -3.57013383 -0.00000027 -0.00000050 0.40000868 -Li 0.90371581 1.56526824 14.77087966 0.00000000 0.00000000 -3.57013383 0.00002337 0.00001455 0.40000862 -Li 3.61483858 3.13053570 14.77087966 -0.00000000 0.00000000 -3.57013383 0.00002348 -0.00001286 0.40000758 -Li 1.80742340 3.13053570 4.62775995 0.00000000 0.00000000 -5.53974274 -0.00001998 -0.00000613 0.90648832 -Li -0.90369937 4.69580317 4.62775995 0.00000000 -0.00000000 -5.53974274 -0.00001043 -0.00000044 0.90648695 -Li -0.90369937 1.56526824 4.62775995 -0.00000000 0.00000000 -5.53974274 -0.00002036 0.00000563 0.90648558 -Li 0.90371581 1.56526824 11.20967313 -0.00000000 -0.00000000 5.53974274 0.00002071 0.00000756 -0.90648221 -Li -1.80740696 3.13053570 11.20967313 -0.00000000 0.00000000 5.53974274 0.00002044 -0.00000490 -0.90648064 -Li 0.90371581 4.69580317 11.20967313 0.00000000 -0.00000000 5.53974274 0.00001000 -0.00000081 -0.90648217 -Li 0.90371581 1.56526824 2.87387253 -0.00000000 0.00000000 7.87310716 0.00000634 0.00000854 -0.19712835 -Li 0.90371581 4.69580317 2.87387253 -0.00000000 0.00000000 7.87310716 -0.00000677 -0.00000048 -0.19712691 -Li -1.80740696 3.13053570 2.87387253 -0.00000000 0.00000000 7.87310716 0.00000785 -0.00000798 -0.19712572 -Li 1.80742340 3.13053570 12.96356054 -0.00000000 -0.00000000 -7.87310716 -0.00000860 -0.00000827 0.19712929 -Li -0.90369937 1.56526824 12.96356054 0.00000000 -0.00000000 -7.87310716 -0.00000671 0.00000969 0.19713002 -Li -0.90369937 4.69580317 12.96356054 0.00000000 -0.00000000 -7.87310716 0.00000809 -0.00000113 0.19713039 -Cu 1.80742340 3.13053570 7.34501474 0.00000000 0.00000000 8.73995473 -0.00241488 -0.00420177 -3.08870654 -Cu 1.80742340 0.00000078 7.34501474 -0.00000000 -0.00000000 8.73995473 0.00483751 -0.00000407 -3.08872037 -Cu 4.51854617 1.56526824 7.34501474 0.00000000 0.00000000 8.73995473 -0.00242120 0.00412898 -3.08872035 -Cu 0.90371581 1.56526824 8.49241833 -0.00000000 -0.00000000 -8.73995473 0.00241466 0.00420060 3.08867899 -Cu 3.61483858 3.13053570 8.49241833 0.00000000 0.00000000 -8.73995473 0.00242105 -0.00413235 3.08869939 -Cu 3.61483858 0.00000078 8.49241833 -0.00000000 -0.00000000 -8.73995473 -0.00483778 0.00000676 3.08870264 +Lattice="4.910466193711965 -0.022350634179178503 0.0 -0.5699067728068647 5.673469417632797 0.0 0.0 0.0 9.792338929239849" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=71 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="4 P2_1 P 2yb @ 0.01" optimize_pressure_GPa=0.0004725179318175652 optimize_config_type=optimize_mid optimize_energy=-30.35966551760625 optimize_stress="0.2486105411972096 0.1615807930933625 0.2187330485141553 0.0 0.0 -0.015114808954522961" optimize_virial="_JSON [[-67.79205627691557, 4.121562884363125, -7.535749801945713e-12], [4.121562884363064, -44.060457637493094, 1.9886314817085804e-12], [-7.509548538564559e-12, 1.9666490658210023e-12, -59.64494933756794]]" E_per_atom_dist_to_nearby=0.6433914237182521 _ConfigSet_loc=" / 0 / 23" vasp_rundir=run_iter_1/run_VASP_6rgz8vpa REF_energy=-27.12107385 REF_stress="0.3195845999764573 0.29953816470019984 0.3031895632314547 -2.1152474427618365e-08 -5.687263115504825e-08 0.0016984077439859745" pbc="T T T" +Li 2.38074357 5.24198847 8.88234996 -0.42296057 -1.41147567 -1.28288150 0.40820567 -0.19080721 -0.01957469 +Li 1.95981586 0.40913032 3.98618049 0.42296057 1.41147567 -1.28288150 -0.40820160 0.19080115 -0.01957548 +Li -0.78023938 3.88082946 6.93761114 -0.48614173 0.27800715 -0.19004892 0.67114882 0.29349401 0.73848575 +Li 5.12079881 1.77028933 2.04144168 0.48614173 -0.27800715 -0.19004892 -0.67114534 -0.29350279 0.73848512 +Li 1.75821763 4.10906799 5.77454737 -0.34057051 0.53041738 0.76789509 -1.05138925 -0.43563069 0.02430177 +Li 2.58234180 1.54205079 0.87837790 0.34057051 -0.53041738 0.76789509 1.05138988 0.43563249 0.02430108 +Li 0.83625757 3.31394528 0.17194087 -1.06031512 -0.39207903 -1.77652059 -0.35394313 -0.15001356 -0.53693408 +Li 3.50430185 2.33717351 5.06811034 1.06031512 0.39207903 -1.77652059 0.35394766 0.15000473 -0.53693226 +Li 3.67478347 5.42710819 4.91001651 -0.42754554 0.20182050 1.90210276 0.82972934 -0.34013412 -1.10003337 +Li 0.66577596 0.22401060 0.01384705 0.42754554 -0.20182050 1.90210276 -0.82972469 0.34013306 -1.10003381 +Li 2.12310013 2.40083855 7.83617357 1.21786749 1.27946516 0.50807943 0.02592274 0.04371127 0.39206220 +Li 2.21745930 3.25028024 2.94000410 -1.21786749 -1.27946516 0.50807943 -0.02591967 -0.04371926 0.39206242 +Cu 0.31810898 1.31564796 6.53281163 -0.28753731 -0.22788818 1.94102039 0.30127982 -0.11355603 0.26176169 +Cu 4.02245044 4.33547083 1.63664217 0.28753731 0.22788818 1.94102039 -0.30124888 0.11356220 0.26176833 +Cu 2.94154992 0.57775707 6.61027362 -1.26890650 1.16296821 -1.86964665 -0.27959161 -0.15223666 0.23993165 +Cu 1.39900951 5.07336171 1.71410416 1.26890650 -1.16296821 -1.86964665 0.27954022 0.15226142 0.23992366 +22 +Lattice="6.668583648914097 -0.012488965790004258 -0.01793238486328165 -1.7290974267434536 6.440526837585301 -0.017932384863448697 -1.729097426743398 -2.2501740551968763 6.0346850984458325" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=80 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.20780421526200832 optimize_config_type=optimize_mid optimize_energy=-57.81190454289439 optimize_stress="1.5785929839329513 1.5960998499578296 1.6414869861610515 0.061382849490751165 0.04716831875978092 0.032850260790932936" optimize_virial="_JSON [[-408.0908958398802, -8.492304533985838, -12.193745730469711], [-8.492304533985775, -412.6166936307403, -15.868423521958263], [-12.193745730469711, -15.868423521958224, -424.34997590257973]]" E_per_atom_dist_to_nearby=0.8224012145093571 _ConfigSet_loc=" / 0 / 24" vasp_rundir=run_iter_1/run_VASP_q3svvajd REF_energy=-28.07479818 REF_stress="1.7538354983715414 1.7621164639453464 1.7835851327446859 0.029034839702486815 0.022311191666341414 0.015538574547148954" pbc="T T T" +Cu 2.29262397 -0.05960731 4.87622434 -0.63200731 1.30434308 -3.44536651 -0.13130719 1.27343973 -2.47784804 +Cu -0.64790329 3.81078641 3.75438009 1.42309472 -3.13627709 -1.45253640 1.26431157 -2.39379660 -0.67067603 +Cu 3.84912251 3.39827542 1.63499898 -3.39695186 -1.55922747 0.02867566 -2.63864365 -0.83897989 0.33518673 +Cu 1.56740158 4.74959802 3.45362918 0.21302754 -1.96288267 1.76747661 -0.30468325 -1.39685054 0.85871276 +Cu 4.18588313 2.29007221 3.76522712 -1.95155159 1.76168453 0.33192871 -1.27128161 1.03221460 -0.31573369 +Cu 1.13507621 1.92455052 5.65249421 2.20477300 0.80795475 -1.22818882 1.32476959 0.03769543 -1.01239930 +Cu -1.13784390 1.92586610 1.98866731 0.13853237 0.60287373 1.31333756 0.57113843 -0.10739159 -0.63160540 +Cu 2.15390517 2.07458426 0.12344749 0.54687758 1.13160085 0.72657273 -0.25083677 -0.77419334 0.27267919 +Cu 1.45004824 -0.79116003 2.49597126 0.95263700 0.39721025 1.02088700 -0.68351527 0.40893605 -0.31976172 +Cu 4.20435238 5.09903017 3.12882941 0.01743028 -1.68889767 5.21890446 -0.21257277 -0.60535924 3.25181433 +Cu 3.84457053 1.07065270 6.12692756 -1.63644195 5.04003404 1.41765918 -0.53020943 3.17530975 0.78875216 +Cu 0.04465252 4.36295293 5.86761527 5.29145356 1.42802376 0.22563297 3.20480058 0.63397519 0.55982650 +Cu 1.41768806 4.91964380 1.16429885 -0.20249797 0.03441492 -0.78203782 0.13469555 0.18607752 -0.33436722 +Cu 4.38874387 0.17777333 2.87674301 0.08539383 -0.66873468 -0.44640206 0.14511844 -0.37538823 0.05106897 +Cu -0.95823606 1.21181934 5.01812753 -0.66817454 -0.38760861 -0.23890443 -0.40008399 0.03278304 0.05859441 +Cu 0.98988278 2.83849353 1.94138530 -1.36512568 2.01450510 -2.03542901 -0.52106795 1.99385333 0.02793723 +Cu 2.48791412 1.23580569 2.25587188 2.29807619 -1.63158188 -1.45655642 2.06077119 0.02276750 0.01893959 +Cu 0.55354957 1.17192410 3.33557597 -2.16828024 -1.99052895 1.18369145 -0.50861308 -0.67475670 1.87981255 +Cu -2.12388837 4.26010018 5.47122975 -1.78399983 -2.89368175 0.96942239 -1.36709042 -0.74648168 0.80125374 +Cu 4.66332422 5.46304473 1.00112925 -2.33677202 1.76540701 -1.97956154 -0.36930085 1.27625250 -1.14146564 +Cu 4.07813555 -1.11131815 5.89300370 2.30755668 -1.23136657 -2.37797135 1.32831106 -1.06082195 -0.42230314 +Cu 2.57139457 3.34630384 4.80481805 0.66295023 0.86273531 1.23876564 -0.84471018 -1.09928488 -1.57841796 24 -Lattice="5.387642920814347 4.799007331821624e-16 -1.9405189754468815e-46 -2.693821460407173 4.6658356359446165 -6.990055146223469e-47 4.474820575672024e-46 7.620166432315107e-46 15.880527222318415" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="164 P-3m1 -P 3 2\" @ 0.01" minim_pressure_GPa=0.3131672396628773 minim_config_type=minim_mid minim_energy=-103.03259441886955 minim_stress="1.016138121724254 1.0161381217242542 0.737935378130041 7.570830895834913e-32 -1.3113063767099168e-31 -8.214514962196018e-16" E_per_atom_dist_to_nearby=0.1124160971523791 vasp_rundir=run_iter_1/run_VASP_vxrchg3d REF_energy=-35.07767936 REF_stress="0.29080159495609087 0.2908036137909422 0.2804950607165919 3.769122530938382e-07 1.2577265039567352e-07 1.7168581567658337e-06" pbc="T T T" -Li 4.48971060 1.55527932 1.12374705 -0.00000000 0.00000000 3.24799560 -0.00001277 0.00000960 -0.54246916 -Li 1.79588914 3.11055787 1.12374705 -0.00000000 -0.00000000 3.24799560 -0.00001513 -0.00001099 -0.54246928 -Li 1.79588914 0.00000077 1.12374705 0.00000000 -0.00000000 3.24799560 0.00000140 0.00000118 -0.54247050 -Li 3.59177012 0.00000077 14.75678017 0.00000000 0.00000000 -3.24799560 -0.00000298 -0.00000051 0.54245705 -Li 0.89794865 1.55527932 14.75678017 -0.00000000 -0.00000000 -3.24799560 0.00001514 0.00001083 0.54245767 -Li 3.59177012 3.11055787 14.75678017 -0.00000000 0.00000000 -3.24799560 0.00001385 -0.00000952 0.54245490 -Li 1.79588914 3.11055787 4.57011708 -0.00000000 -0.00000000 -5.71482482 -0.00000084 -0.00000379 1.14324997 -Li -0.89793232 4.66583641 4.57011708 0.00000000 -0.00000000 -5.71482482 0.00000580 0.00000001 1.14325113 -Li -0.89793232 1.55527932 4.57011708 -0.00000000 0.00000000 -5.71482482 -0.00000091 0.00000405 1.14324970 -Li 0.89794865 1.55527932 11.31041014 0.00000000 -0.00000000 5.71482482 -0.00000050 0.00000384 -1.14324199 -Li -1.79587281 3.11055787 11.31041014 0.00000000 0.00000000 5.71482482 0.00000104 -0.00000306 -1.14323989 -Li 0.89794865 4.66583641 11.31041014 -0.00000000 0.00000000 5.71482482 -0.00000508 -0.00000049 -1.14324276 -Li 0.89794865 1.55527932 2.90936588 -0.00000000 0.00000000 7.33954938 -0.00000482 0.00000750 -0.33211657 -Li 0.89794865 4.66583641 2.90936588 0.00000000 -0.00000000 7.33954938 -0.00001604 -0.00000030 -0.33211504 -Li -1.79587281 3.11055787 2.90936588 -0.00000000 0.00000000 7.33954938 -0.00000499 -0.00000764 -0.33211481 -Li 1.79588914 3.11055787 12.97116134 0.00000000 0.00000000 -7.33954938 0.00000553 -0.00000594 0.33211993 -Li -0.89793232 1.55527932 12.97116134 -0.00000000 -0.00000000 -7.33954938 0.00000409 0.00000952 0.33211916 -Li -0.89793232 4.66583641 12.97116134 0.00000000 -0.00000000 -7.33954938 0.00001591 -0.00000247 0.33212011 -Cu 1.79588914 3.11055787 7.40470153 -0.00000000 0.00000000 9.12862521 -0.00443815 -0.00765298 -3.68546167 -Cu 1.79588914 0.00000077 7.40470153 0.00000000 -0.00000000 9.12862521 0.00889947 0.00008783 -3.68544256 -Cu 4.48971060 1.55527932 7.40470153 -0.00000000 -0.00000000 9.12862521 -0.00441623 0.00773812 -3.68546288 -Cu 0.89794865 1.55527932 8.47582569 0.00000000 -0.00000000 -9.12862521 0.00443778 0.00765473 3.68545355 -Cu 3.59177012 3.11055787 8.47582569 0.00000000 -0.00000000 -9.12862521 0.00441540 -0.00774063 3.68545757 -Cu 3.59177012 0.00000077 8.47582569 -0.00000000 -0.00000000 -9.12862521 -0.00889696 -0.00008891 3.68545638 +Lattice="4.614724623635717 -1.0683411941666164e-14 -1.9527601646193633e-15 -2.307362311817872 3.996468755538039 -3.731077862925764e-14 -4.501800734273741e-14 -1.1579284971459266e-13 15.37005818121082" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=87 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" optimize_pressure_GPa=0.1414023994758919 optimize_config_type=optimize_mid optimize_energy=-65.79391581452953 optimize_stress="1.53150091697421 1.5315009169742542 1.803875440608556 2.8819385584480917e-14 5.2490025083395245e-15 1.4158919433875025e-14" optimize_virial="_JSON [[-434.1251885436834, -5.03508346128001e-12, -7.0938810381449e-12], [-5.011546733157957e-12, -434.12518854366147, -6.069811320230656e-12], [-7.124967282834405e-12, -6.0267346668752e-12, -511.3335271849958]]" E_per_atom_dist_to_nearby=0.6113621342893953 _ConfigSet_loc=" / 0 / 25" vasp_rundir=run_iter_1/run_VASP_6hr54cbn REF_energy=-31.75513187 REF_stress="1.7924640635974507 1.7924768395484505 1.803581300104813 3.2630609710117675e-07 -1.7380106311934522e-07 1.0140798329641936e-05" pbc="T T T" +Cu -0.11332441 2.90131532 1.42270571 -1.31083435 1.10989074 -0.70374127 -0.62257243 -0.13301637 -0.60143508 +Cu -0.14858826 2.44766928 6.54605844 -0.30577640 -1.69016122 -0.70374127 0.42648965 -0.47236708 -0.60142489 +Cu 0.26191266 2.64395291 11.66941117 1.61661075 0.58027048 -0.70374127 0.19617432 0.60549389 -0.60143999 +Cu 1.01926365 0.52595018 10.87532633 -0.78491303 2.25912668 0.48506350 0.58438000 0.57169708 1.19260127 +Cu 3.64960657 0.61973313 0.62862087 -1.56400458 -1.80931796 0.48506350 -0.78730037 0.22029513 1.19249422 +Cu 2.25321670 2.85078544 5.75197360 2.34891761 -0.44980872 0.48506350 0.20298446 -0.79203369 1.19252685 +Cu 2.10200366 0.78632073 5.08630317 1.23490230 -0.64074105 1.63863534 -0.37264443 -1.09738318 -0.11208718 +Cu 2.88274906 1.42722820 10.20965590 -0.06255312 1.38982729 1.63863534 1.13675724 0.22604588 -0.11212597 +Cu 1.93733420 1.78291982 15.33300863 -1.17234918 -0.74908624 1.63863534 -0.76408186 0.87154062 -0.11219001 +Cu 0.95988760 0.90385413 1.68991606 -0.65811907 -2.25938798 1.46295503 -0.06936630 -0.72334707 2.14345595 +Cu 3.35202019 0.37935998 6.81326879 2.28574692 0.55974616 1.46295503 0.66107243 0.30134886 2.14345046 +Cu 2.61017914 2.71325465 11.93662151 -1.62762785 1.69964182 1.46295503 -0.59184621 0.42195795 2.14343773 +Cu 2.83635285 0.62232211 2.94205581 1.42145544 1.88527048 -1.26402764 -0.15261945 1.22218858 -0.75448003 +Cu 2.65760143 2.14519257 8.06540854 -2.34341985 0.28838128 -1.26402764 -0.98217543 -0.74313672 -0.75454024 +Cu 1.42813264 1.22895407 13.18876126 0.92196441 -2.17365176 -1.26402764 1.13480568 -0.47892962 -0.75450171 +Cu 0.36050323 1.97476997 9.19012839 -0.93922829 0.05234989 0.14369523 -1.58726115 0.28780627 -0.45166270 +Cu 0.41690973 3.32128873 14.31348112 0.42427781 -0.83957051 0.14369523 0.54452794 -1.51861118 -0.45173600 +Cu -0.77741297 2.69687881 4.06677566 0.51495048 0.78722061 0.14369523 1.04286884 1.23083848 -0.45180742 +Cu 2.10746118 3.03408671 2.59975686 -0.78861046 -0.74289831 -2.75168107 -0.28105798 -1.70538965 -0.60223144 +Cu 0.93339786 0.30807157 7.72310959 1.03767403 -0.31150754 -2.75168107 1.61735739 0.60917470 -0.60221682 +Cu 3.88122788 0.65431047 12.84646231 -0.24906358 1.05440584 -2.75168107 -1.33633744 1.09603330 -0.60230421 +Cu 1.78800288 3.63734580 9.56423707 0.40061110 -0.02586191 0.98910088 -0.05863851 0.41446156 -0.81397798 +Cu -1.73667300 3.72625177 14.68758979 -0.17790848 0.35987035 0.98910088 -0.32977779 -0.25806181 -0.81388447 +Cu -0.05132989 0.62933994 4.44088434 -0.22270262 -0.33400843 0.98910088 0.38826138 -0.15660594 -0.81392035 24 -Lattice="5.668145913287126 0.002025476300826078 0.0 -1.4231008933264269 8.794625373951249 0.0 0.0 0.0 9.973446792553785" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=75 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="6 Pm P -2y @ 0.01" minim_pressure_GPa=0.18874305025931215 minim_config_type=minim_mid minim_energy=-52.043023895381545 minim_stress="0.24834846676412503 0.16047581939845051 0.2587663078494204 0.0 0.0 -0.02121273793981274" E_per_atom_dist_to_nearby=0.12809637742192237 vasp_rundir=run_iter_1/run_VASP_5h0fo2z9 REF_energy=-38.62634058 REF_stress="0.27128906488659704 0.27227050356794225 0.23762738583708587 6.316407235393857e-09 -1.3419244620649008e-09 -0.006039070327445388" pbc="T T T" -Li 0.38955206 6.62647138 7.11945299 -1.13881471 -0.18708645 -4.26997598 -0.12344098 0.59900429 -0.03962161 -Li 0.38955206 6.62647138 2.85399380 -1.13881471 -0.18708645 4.26997598 -0.12344225 0.59900340 0.03962146 -Li 2.50346577 8.02155237 6.30219241 -1.39268329 -0.77182465 0.00557394 0.16705565 -0.07655383 -0.00850168 -Li 2.50346577 8.02155237 3.67125439 -1.39268329 -0.77182465 -0.00557394 0.16705600 -0.07655380 0.00850146 -Li 3.75684133 3.89099042 8.61464340 -0.87786520 -1.62275369 0.25784047 -0.04801566 -0.09071194 0.06201042 -Li 3.75684133 3.89099042 1.35880339 -0.87786520 -1.62275369 -0.25784047 -0.04801577 -0.09071195 -0.06201086 -Li 3.90619506 5.49429472 6.35754534 -0.28798873 3.26663011 0.93995748 -0.19206278 -0.03552635 0.03523197 -Li 3.90619506 5.49429472 3.61590145 -0.28798873 3.26663011 -0.93995748 -0.19205837 -0.03551548 -0.03523183 -Li 1.43309805 4.36781392 6.42380443 -0.06950763 1.28432218 3.77913298 0.16950744 0.03925908 -0.39763988 -Li 1.43309805 4.36781392 3.54964236 -0.06950763 1.28432218 -3.77913298 0.16950705 0.03925393 0.39763996 -Li 0.67709276 3.00571011 8.58052954 2.21693097 1.49053141 -1.55282888 0.24036062 0.08084874 0.31383051 -Li 0.67709276 3.00571011 1.39291725 2.21693097 1.49053141 1.55282888 0.24036055 0.08084756 -0.31383090 -Li -0.67271138 2.72443721 3.69696580 -1.45102946 1.48662480 0.81738235 -0.06762587 -0.10827240 0.21190417 -Li -0.67271138 2.72443721 6.27648100 -1.45102946 1.48662480 -0.81738235 -0.06762594 -0.10827207 -0.21190408 -Li 2.50088518 1.82061073 3.31346284 0.83029496 -1.39898164 -0.29214558 -0.05501270 -0.11488858 0.15972348 -Li 2.50088518 1.82061073 6.65998396 0.83029496 -1.39898164 0.29214558 -0.05501259 -0.11488861 -0.15972353 -Li 4.95739751 0.71527332 1.57462488 0.98938428 -1.78014672 0.86285670 0.03953466 -0.33525314 -0.22099145 -Li 4.95739751 0.71527332 8.39882191 0.98938428 -1.78014672 -0.86285670 0.03953307 -0.33525367 0.22099139 -Cu 1.67708102 5.29332787 8.86875598 -0.21534344 0.86287832 4.56296954 0.18675597 0.31849764 -1.47130276 -Cu 1.67708102 5.29332787 1.10469081 -0.21534344 0.86287832 -4.56296954 0.18662453 0.31849272 1.47130389 -Cu -1.33661161 6.35935697 1.00998022 1.46154834 -3.39837505 -5.64941711 -0.34842616 -0.04575541 3.51385658 -Cu -1.33661161 6.35935697 8.96346657 1.46154834 -3.39837505 5.64941711 -0.34825215 -0.04575036 -3.51385564 -Cu 0.47096021 0.48492449 3.94911199 -0.06492608 0.76818139 3.12804599 0.03135418 -0.23065010 -2.23608021 -Cu 0.47096021 0.48492449 6.02433480 -0.06492608 0.76818139 -3.12804599 0.03134148 -0.23064967 2.23607915 -6 -Lattice="2.4392174277739564 6.800925200396234e-48 9.989981119151646e-46 1.503081082612521e-47 5.480832069663163 1.4619006815627775e-15 8.201199666375993e-46 -2.740416034831582 4.746539806204734" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="145 P3_2 P 32 @ 0.01" minim_pressure_GPa=0.4415069230618279 minim_config_type=minim_mid minim_energy=-27.563909929045224 minim_stress="1.2685306441820379 0.4540899207681232 0.45408992076812443 -1.5211104788399336e-16 7.590633131122834e-47 -1.6871935854572712e-46" E_per_atom_dist_to_nearby=0.07311394195814103 vasp_rundir=run_iter_1/run_VASP_wuie20zv REF_energy=-4.11705794 REF_stress="1.960848853156602 1.6757441050284487 1.6757632495906658 1.3996858841194747e-05 4.4798431751027087e-07 4.360318275342044e-07" pbc="T T T" -Cu 1.72843027 -1.13877126 3.24139526 2.25990374 4.98208351 -0.73911236 -0.66761736 -2.27311512 -2.94160245 -Cu 0.10228532 0.63610024 4.11204702 2.25990374 -3.13113184 -3.94505471 -0.66751534 -1.41079640 3.43944965 -Cu 0.91535780 0.50267103 2.13963733 2.25990374 -1.85095167 4.68416707 -0.66758813 3.68393928 -0.49778719 -Cu 1.04182263 4.26098722 1.18892592 -2.25990374 4.73004349 4.17263484 0.66754209 -4.34275339 -3.68203850 -Cu 1.85489510 1.63956247 0.46195367 -2.25990374 1.24858603 -6.18265524 0.66761472 -1.01733628 5.60183830 -Cu 0.22875015 2.32069842 3.09566022 -2.25990374 -5.97862952 2.01002040 0.66756402 5.36006190 -1.91985981 -18 -Lattice="4.315645486418571 1.950729902523681e-17 0.0 -2.157822743209285 3.737458624966132 0.0 0.0 0.0 13.004762423302214" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=84 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" minim_pressure_GPa=0.3400697093559014 minim_config_type=minim_mid minim_energy=-43.18409902524512 minim_stress="1.3944463200803605 1.3944463200803612 1.6428435448086198 6.924849389517061e-31 -8.936368502675856e-47 -3.976201652071062e-16" E_per_atom_dist_to_nearby=1.029382407834437 vasp_rundir=run_iter_1/run_VASP_f_6kw_lq REF_energy=-26.24102444 REF_stress="1.8095053708513085 1.809527704038259 1.8532785434525798 -4.738304068005535e-07 2.9219000821909884e-07 2.1263860399478877e-05" pbc="T T T" -Cu 0.44946626 0.69321476 4.02796517 1.86217575 1.09401479 1.70416689 -0.81357518 -1.13025900 0.79589930 -Cu 2.53343121 3.00160205 12.69780679 0.01635673 -2.15969890 1.70416689 -0.57230022 1.26959225 0.79595751 -Cu 3.49057077 0.04264181 8.36288598 -1.87853247 1.06568411 1.70416689 1.38552035 -0.13915145 0.79595573 -Cu 1.42117780 0.63537200 1.94631381 -0.73126611 -1.55043376 -1.46196055 -0.06154554 -0.11213571 -0.11314231 -Cu 1.99748214 2.18899655 10.61615543 -0.97708197 1.40851191 -1.46196055 -0.06614017 0.10938752 -0.11315264 -Cu 3.05480829 0.91309008 6.28123462 1.70834808 0.14192185 -1.46196055 0.12805047 0.00258418 -0.11313161 -Cu 2.34932489 2.07606934 4.46777937 4.22802023 -1.73995907 3.66354695 -0.63950182 -0.74366448 -1.28822474 -Cu 2.78108908 0.66484892 0.13285857 -3.62085887 -2.79159339 3.66354695 -0.32411150 0.92572426 -1.28817770 -Cu 1.34305426 0.99654037 8.80270018 -0.60716136 4.53155246 3.66354695 0.96354796 -0.18195811 -1.28833434 -Cu -0.39610636 2.50363312 9.16185717 -3.20382811 1.98365729 1.43875871 -1.81847244 -0.84901468 -1.76635581 -Cu 0.20844032 2.82868024 4.82693636 3.31981166 1.78276789 1.43875871 0.17408220 1.99937015 -1.76627151 -Cu 0.18766604 2.14260390 0.49201555 -0.11598355 -3.76642518 1.43875871 1.64417352 -1.15024269 -1.76638013 -Cu 1.59787481 3.23265478 1.92894587 1.29759257 -2.71693271 -1.25193095 -0.62566066 -0.80957136 1.50077859 -Cu 4.15844650 0.73733106 10.59878749 -3.00172903 0.23471823 -1.25193095 -0.38811206 0.94648656 1.50080764 -Cu 0.71714692 -0.23252721 6.26386668 1.70413647 2.48221448 -1.25193095 1.01408106 -0.13713113 1.50085170 -Cu 2.01082599 -0.06016541 11.08425189 0.23664333 -0.59886626 -4.09258104 0.11105379 -1.44721458 0.87100363 -Cu 1.10030497 2.02611494 6.74933109 -0.63695506 0.09449399 -4.09258104 -1.30893433 0.62736634 0.87095370 -Cu 3.36233727 1.77150910 2.41441028 0.40031173 0.50437227 -4.09258104 1.19784457 0.81983192 0.87096298 -18 -Lattice="4.296983490577984 1.0032969456895925e-15 -1.6895744983479012e-48 -2.1484917452889922 3.721296862482863 -1.6506068796158834e-48 -5.0848055144709616e-48 2.7094450803625404e-47 12.775609596175855" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=84 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" minim_pressure_GPa=0.3400697093559014 minim_config_type=minim_mid minim_energy=-55.21221723101978 minim_stress="1.405146412715478 1.4051464127154787 1.763726640526471 2.565925782747048e-46 9.076164588044052e-47 8.080508454915546e-17" E_per_atom_dist_to_nearby=0.6131620992829432 vasp_rundir=run_iter_1/run_VASP_iqe0f7v4 REF_energy=-25.65918519 REF_stress="1.806463954576262 1.8064801465925873 1.758402123065108 -9.621910468461631e-08 2.670117604052858e-08 1.989040383331001e-05" pbc="T T T" -Cu 0.47507384 0.70933421 3.94276670 1.39498396 0.85106354 2.31762333 -0.95990331 -1.31741298 0.03880279 -Cu 2.52525627 2.95520375 12.45983977 0.03955067 -1.63362332 2.31762333 -0.66093829 1.49015731 0.03885401 -Cu 3.44514513 0.05675891 8.20130323 -1.43453463 0.78255977 2.31762333 1.62106750 -0.17261829 0.03888656 -Cu 1.36418861 0.43984323 1.87684561 -0.51920889 -1.70870314 -2.38197540 0.12913753 0.32145397 0.33457712 -Cu 1.84731286 2.31995326 10.39391867 -1.22017589 1.30399966 -2.38197540 0.21358504 -0.27261385 0.33452085 -Cu 3.23397378 0.96150037 6.13538214 1.73938477 0.40470349 -2.38197540 -0.34249772 -0.04877562 0.33451124 -Cu 2.38559699 1.99641836 4.38292283 4.68818770 -0.77031223 3.81318756 -0.75553930 0.64636136 0.15723062 -Cu 2.68464227 0.65710009 0.12438630 -3.01120381 -3.67493353 3.81318756 0.93768440 0.33110413 0.15729882 -Cu 1.37523598 1.06777841 8.64145936 -1.67698388 4.44524576 3.81318756 -0.18221875 -0.97734814 0.15725082 -Cu -0.41600072 2.53581765 9.02960851 -2.29316011 2.07274576 0.49840783 -2.18390151 -0.17831984 -1.89546587 -Cu 0.25559112 2.81365524 4.77107198 2.94163054 0.94956203 0.49840783 0.93738120 1.98048757 -1.89544716 -Cu 0.16040960 2.09312084 0.51253544 -0.64847043 -3.02230779 0.49840783 1.24597904 -1.80209365 -1.89549451 -Cu 1.59927430 3.03738817 1.86645421 0.88251047 -2.54085179 -0.30793066 -2.27085558 1.06387971 1.57009255 -Cu 3.97930991 0.81759061 10.38352728 -2.64169743 0.50614941 -0.30793066 2.05692871 1.43449980 1.57013552 -Cu 0.86689103 -0.13368191 6.12499075 1.75918696 2.03470238 -0.30793066 0.21425519 -2.49872930 1.57013010 -Cu 2.07159556 0.06646142 10.94377953 -0.07649961 -1.32279115 -3.93931267 -2.49776610 -2.06664935 -0.20531075 -Cu 1.17025125 1.89401177 6.68524300 -1.10732094 0.72764619 -3.93931267 -0.54082856 3.19646724 -0.20526776 -Cu 3.20362843 1.76082367 2.42670647 1.18382055 0.59514497 -3.93931267 3.03843050 -1.12985006 -0.20530494 -20 -Lattice="6.842537276812662 -0.0031474947061908743 -0.005261582133210481 -2.4514734913161065 6.388317776431298 0.0052615821332107696 -2.4514735324465624 -3.0165747894242663 5.631243915429716" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="120 I-4c2 I -4 -2c @ 0.01" minim_pressure_GPa=0.09865192668031757 minim_config_type=minim_mid minim_energy=-38.37203856133934 minim_stress="1.8998910670254352 1.9164553574084275 1.8897836350546093 -0.024845768520127338 0.03612893606905286 0.02161223596278367" E_per_atom_dist_to_nearby=0.4324232351031496 vasp_rundir=run_iter_1/run_VASP_xgkbvr90 REF_energy=-26.04780479 REF_stress="1.700013828631446 1.7017996059626437 1.6989828697480394 -0.002623902830326458 0.003875141185682692 0.0023181010581377224" pbc="T T T" -Cu 2.39328346 -1.35525528 4.28123212 -4.00506288 0.71087574 -0.81824015 -0.13645775 -1.06290462 1.54934199 -Cu 0.85520856 -0.87872456 2.65826930 1.46205886 1.03794103 3.74171782 -0.71292833 1.64679754 -0.57308118 -Cu -0.18233636 -1.23115279 5.14832082 2.09697582 2.36933129 -2.68409231 -0.94372063 -1.12514321 -1.18027969 -Cu 0.81302480 0.79742917 4.80064903 0.44602819 -4.11814806 -0.23938535 1.79296610 0.54096568 0.20392474 -Cu 2.12192660 2.95260327 1.46824096 -2.09697580 3.48547923 -0.81824015 0.94372068 0.50783507 1.54955195 -Cu -1.32490807 1.20173466 5.47652205 -0.44602822 -1.73666247 3.74171782 -1.79296626 0.07615914 -0.57308726 -Cu 3.53585519 -1.07505369 2.33006807 -1.46205887 -2.80596191 -2.68409231 0.71292828 1.28375829 -1.17996970 -Cu -0.45369322 3.65790486 1.98765787 4.00506288 1.05714514 -0.23938535 0.13645788 -1.86780399 0.20380030 -Cu -0.63298591 0.81851607 3.04376808 -0.44787364 -1.67506881 4.00154825 -2.82168421 -1.09656783 -0.83849661 -Cu 4.11537492 1.48910008 0.81385052 -2.34054314 3.59265525 -0.79594019 2.03195413 1.63969743 1.74627406 -Cu 2.93041472 0.82774137 3.92904193 -1.40388341 -3.04450754 -2.78907151 -0.01422328 2.17090943 -2.27036320 -Cu -2.53362323 3.60183158 3.47582841 4.19230018 1.12692111 -0.41653655 0.80405893 -2.71336793 1.36321039 -Cu -0.99082446 5.00061915 0.23077692 1.40388340 1.01762357 4.00154825 0.01422357 3.02710280 -0.83907434 -Cu 4.47321347 -2.69300300 3.62684169 -4.19230018 0.89996287 -0.79594019 -0.80405895 -2.48435255 1.74605261 -Cu 0.27568885 1.66987551 1.11605077 2.34054316 2.40036924 -2.78907151 -2.03195415 -0.76318653 -2.27060076 -Cu 0.12110264 2.75969745 6.28881957 0.44787361 -4.31795568 -0.41653655 2.82168408 0.22020363 1.36273548 -Cu 2.19553188 0.63829090 1.52797218 0.00000000 1.04011012 -0.62219118 0.00000008 -1.68848367 1.01004649 -Cu -0.25594163 2.73030365 4.10327229 -0.00000000 -1.04011012 0.62219118 -0.00000005 1.68817821 -1.00986373 -Cu -2.26184965 -0.59268530 4.34622493 -0.97123701 -0.37219314 -0.62219118 1.57650361 0.60417964 1.00976983 -Cu 4.20143990 3.96127985 1.28501954 0.97123701 0.37219314 0.62219118 -1.57650371 -0.60397653 -1.00989135 +Lattice="4.608402745629651 -1.8959554220837098e-14 -1.6595252837403621e-15 -2.304201372814846 3.9909938485851737 -2.882186984996932e-14 -4.385738261226812e-14 -8.512122939350065e-14 15.344462753023814" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=87 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" optimize_pressure_GPa=0.1414023994758919 optimize_config_type=optimize_mid optimize_energy=-67.61842058432188 optimize_stress="1.5363354870069448 1.536335487006984 1.8077661866342256 2.1953648229055315e-14 5.042130067394814e-15 1.8290013350261204e-14" optimize_virial="_JSON [[-433.5799936093789, 1.389688364383801e-11, -1.7432277843454358e-11], [1.3843592938656002e-11, -433.5799936093816, -3.697486761211621e-12], [-1.745004141184836e-11, -3.718803043284424e-12, -510.18235162628105]]" E_per_atom_dist_to_nearby=0.6327808663547811 _ConfigSet_loc=" / 0 / 26" vasp_rundir=run_iter_1/run_VASP_whdpga12 REF_energy=-31.56787542 REF_stress="1.788923682196075 1.7889367854955034 1.8136129130564331 3.2925833091771954e-07 -1.0802179844166156e-07 1.006807850681627e-05" pbc="T T T" +Cu -0.12195531 2.90249599 1.42422771 -1.36240206 1.16394361 -0.70900078 -0.56463002 -0.14637372 -0.69716215 +Cu -0.14845624 2.43412946 6.53904862 -0.32680371 -1.76184660 -0.70900078 0.40907229 -0.41554467 -0.69715789 +Cu 0.27041154 2.64536225 11.65386954 1.68920577 0.59790299 -0.70900078 0.15563663 0.56199144 -0.69717509 +Cu 1.01511877 0.51446553 10.86020298 -0.81169480 2.33047733 0.40752519 0.60521587 0.69341860 1.19813363 +Cu 3.65530314 0.62188588 0.63056114 -1.61240518 -1.86818698 0.40752519 -0.90312655 0.17747180 1.19802843 +Cu 2.24218220 2.85464244 5.74538206 2.42409997 -0.46229035 0.40752519 0.29798969 -0.87093294 1.19804952 +Cu 2.10130228 0.79206554 5.07761319 1.17639115 -0.62917460 1.59041014 -0.45037511 -1.18060928 -0.18273819 +Cu 2.87180272 1.42374839 10.19243411 -0.04331439 1.33337192 1.59041014 1.24769392 0.20033073 -0.18277070 +Cu 1.93949910 1.77517992 15.30725503 -1.13307676 -0.70419732 1.59041014 -0.79729902 0.98047952 -0.18283092 +Cu 0.95924767 0.91686862 1.68020517 -0.58828582 -2.27245303 1.51468224 -0.03863011 -0.73852785 2.27216660 +Cu 3.33474738 0.37229855 6.79502609 2.26214496 0.62675605 1.51468224 0.65886721 0.33554208 2.27214735 +Cu 2.61860905 2.70182668 11.90984701 -1.67385914 1.64569698 1.51468224 -0.62035703 0.40292854 2.27212802 +Cu 2.82977543 0.62247811 2.93664936 1.38659637 1.87390718 -1.25702582 -0.11350389 1.24294811 -0.72316899 +Cu 2.65443317 2.13941836 8.05147028 -2.31614941 0.26387409 -1.25702582 -1.01971021 -0.71963427 -0.72323123 +Cu 1.42839550 1.22909738 13.16629120 0.92955304 -2.13778127 -1.25702582 1.13321103 -0.52318231 -0.72318986 +Cu 0.36634028 1.97004877 9.17836190 -1.00420796 0.09207683 0.14396564 -1.71983688 0.30919026 -0.42365776 +Cu 0.41491894 3.32322945 14.29318281 0.42236311 -0.91570802 0.14396564 0.59232349 -1.64412145 -0.42371756 +Cu -0.78125923 2.68870947 4.06354098 0.58184485 0.82363119 0.14396564 1.12768447 1.33497177 -0.42378709 +Cu 2.10936630 3.03405910 2.59608492 -0.78805566 -0.67271317 -2.67017676 -0.31648638 -1.65894999 -0.68578516 +Cu 0.92614733 0.30973526 7.71090584 0.97661453 -0.34611964 -2.67017676 1.59484726 0.55529223 -0.68578322 +Cu 3.87709047 0.64719949 12.82572675 -0.18855886 1.01883281 -2.67017676 -1.27841769 1.10350245 -0.68585797 +Cu 1.78113052 3.63014304 9.54486033 0.41731946 -0.00016937 0.97962015 -0.04055685 0.49042411 -0.75760051 +Cu -1.73015998 3.71842661 14.65968125 -0.20851306 0.36149394 0.97962015 -0.40460609 -0.28036579 -0.75750093 +Cu -0.05097055 0.63341805 4.43003941 -0.20880641 -0.36132457 0.97962015 0.44499396 -0.21024939 -0.75753832 +16 +Lattice="6.186035563610295 0.0 0.0 0.0 6.59234765606445 -6.9344493715215666e-18 0.0 -3.2961738280322255 5.709140540730612" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" optimize_pressure_GPa=0.0384567030032177 optimize_config_type=optimize_mid optimize_energy=31.82509395048531 optimize_stress="1.452841337317726 1.4271465764471887 1.4271465764471893 -1.6653345369377348e-16 0.0 0.0" optimize_virial="_JSON [[-338.2528286733453, -5.436893990573566e-12, 4.4084874639693794e-12], [-5.489608767561549e-12, -332.27053361930393, -1.8244045163484657e-11], [4.392944341624627e-12, -1.8193460626925173e-11, -332.2705336193012]]" E_per_atom_dist_to_nearby=0.33640359914077056 _ConfigSet_loc=" / 0 / 27" vasp_rundir=run_iter_1/run_VASP_ouaizyqu REF_energy=-20.10851515 REF_stress="1.420337869531344 1.482124520650102 1.4821553354799772 2.8350906766645536e-05 1.0248870060156604e-06 6.352295912867686e-07" pbc="T T T" +Cu 1.60511883 -0.98413499 4.71722000 0.45050307 0.04755210 0.59609057 -1.52052672 -0.14528403 -0.07089116 +Cu 1.60511883 -0.29699070 2.49824406 0.45050307 -0.54000563 -0.25686396 -1.52064380 0.13444885 -0.09022370 +Cu 1.60511883 1.28112669 4.20281645 0.45050307 0.49245353 -0.33922661 -1.52045151 0.01075453 0.16100193 +Cu 3.81112142 1.78343068 3.71813652 -0.13750189 -4.51487770 -2.65986588 0.28185771 -0.11534096 -2.04540427 +Cu 3.81112142 -0.81554187 5.39456799 -0.13750189 4.56095027 -2.58006585 0.28183960 1.82888358 0.92277541 +Cu 3.81112142 -0.96788783 2.30557600 -0.13750189 -0.04607257 5.23993173 0.28172608 -1.71366410 1.12238496 +Cu 0.87459137 3.42578337 3.81453134 -1.68976700 2.28650329 0.77032593 -1.18201759 0.21425182 0.32802087 +Cu 0.87459137 1.57597525 1.05954919 -1.68976700 -1.81037347 1.59500697 -1.18208079 -0.39101513 0.02161103 +Cu 0.87459137 4.88676385 0.83505944 -1.68976700 -0.47612982 -2.36533290 -1.18189671 0.17712926 -0.34917800 +Cu 3.03528381 5.27844871 0.16739573 -0.00468339 0.15087393 1.42763432 -0.05292816 -1.42638844 1.04399810 +Cu 3.03528381 3.80815468 4.48757224 -0.00468339 -1.31180456 -0.58315650 -0.05298928 -0.19109640 -1.75709661 +Cu 3.03528381 0.80191908 1.05417201 -0.00468339 1.16093062 -0.84447782 -0.05300084 1.61747324 0.71272619 +Cu 5.10538767 -1.97823939 3.90134108 0.88643870 2.12966405 1.83437269 1.66199176 0.08186610 -0.09485194 +Cu 5.10538767 0.90663337 2.04526386 0.88643870 -2.65344537 0.92715682 1.66199087 0.04130243 0.11845149 +Cu 5.10538767 1.07160701 5.47167557 0.88643870 0.52378132 -2.76152951 1.66201033 -0.12332737 -0.02334357 +Cu 2.14531740 3.29617416 1.90304666 1.48503154 0.00000000 0.00000000 2.43511904 0.00000662 0.00001928 +16 +Lattice="6.170691825583946 0.0 0.0 0.0 6.575887370853861 5.212401624169183e-18 0.0 -3.28794368542693 5.694885515584714" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" optimize_pressure_GPa=0.0384567030032177 optimize_config_type=optimize_mid optimize_energy=29.0354163245011 optimize_stress="1.4488005123139802 1.4417395226564071 1.4417395226564038 -2.5664913835100746e-16 -2.8808526991328582e-31 -2.276807396620734e-47" optimize_virial="_JSON [[-334.79719637009373, -1.857541898075965e-14, 4.5080328359148325e-12], [-6.473988012345444e-15, -333.16550206789174, 7.414464875399318e-12], [4.510544715508047e-12, 7.359508835680373e-12, -333.1655020679137]]" E_per_atom_dist_to_nearby=0.29871163964818304 _ConfigSet_loc=" / 0 / 28" vasp_rundir=run_iter_1/run_VASP_pe3d6z8r REF_energy=-20.4237863 REF_stress="1.4320645394790172 1.4737627550644137 1.4737928210255407 2.7609477897581865e-05 1.2820621480385543e-06 5.089763446884021e-07" pbc="T T T" +Cu 1.60226221 -0.98109920 4.70712068 0.55068162 0.16893023 0.74678751 -1.64710933 -0.17031727 -0.01949876 +Cu 1.60226221 -0.29799247 2.49166777 0.55068162 -0.73120207 -0.22709588 -1.64720790 0.10244189 -0.13762499 +Cu 1.60226221 1.27909266 4.19098201 0.55068162 0.56227184 -0.51969163 -1.64706048 0.06780745 0.15694307 +Cu 3.80133971 1.76992354 3.70363459 -0.18550775 -4.67167645 -2.71560348 0.20612005 -0.08747537 -2.04678155 +Cu 3.80133971 -0.80445940 5.37586640 -0.18550775 4.68761982 -2.68798874 0.20612922 1.81620952 0.94762863 +Cu 3.80133971 -0.96546316 2.31026947 -0.18550775 -0.01594338 5.40359222 0.20601283 -1.72880456 1.09899421 +Cu 0.86922599 3.42141186 3.80692475 -1.69881203 2.21566830 0.91468869 -1.14563488 0.13818064 0.28023409 +Cu 0.86922599 1.56828823 1.05956664 -1.69881203 -1.89997779 1.46148069 -1.14572931 -0.31151989 -0.02039519 +Cu 0.86922599 4.87413196 0.82839355 -1.69881203 -0.31569051 -2.37616938 -1.14553016 0.17369287 -0.25938726 +Cu 3.02838869 5.26511404 0.16976242 0.13483848 0.04214768 1.46593809 -0.00784553 -1.45415965 1.01624201 +Cu 3.02838869 3.79631211 4.47484073 0.13483848 -1.29061346 -0.69646809 -0.00790027 -0.15312792 -1.76729870 +Cu 3.02838869 0.80240589 1.05028180 0.13483848 1.24846579 -0.76947000 -0.00791724 1.60729652 0.75074249 +Cu 5.09363623 -1.96874573 3.89521834 0.74139709 2.24734727 1.85810781 1.77609185 0.10830208 -0.06273618 +Cu 5.09363623 0.89895885 2.04229197 0.74139709 -2.73284220 1.01720593 1.77607726 0.00017218 0.12528317 +Cu 5.09363623 1.06978787 5.45226016 0.74139709 0.48549493 -2.87531373 1.77603541 -0.10871248 -0.06237403 +Cu 2.14256005 3.28794401 1.89829498 1.37220773 0.00000000 0.00000000 2.45546850 0.00001399 0.00002900 +16 +Lattice="6.048503940822237 -2.2691303361086374e-32 -2.1642495235960183e-30 -3.7284218207471273e-32 6.521787337930394 5.941439005497356e-14 -2.213412891288406e-29 -3.260893668965136 5.648033512727273" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" optimize_pressure_GPa=0.0384567030032177 optimize_config_type=optimize_mid optimize_energy=15.376397767826905 optimize_stress="1.380797058208175 1.4156359934938938 1.415635993493947 -2.7723019649502568e-14 1.5635822559617095e-30 2.7913805559674048e-30" optimize_virial="_JSON [[-307.6392325308612, 1.0065254185676054e-11, 9.521494703790268e-12], [1.0039441500353519e-11, -315.4012879681767, 5.172529071728604e-12], [9.486078589304725e-12, 5.218381282645623e-12, -315.4012879681843]]" E_per_atom_dist_to_nearby=0.2854710634692701 _ConfigSet_loc=" / 0 / 29" vasp_rundir=run_iter_1/run_VASP_zxsnnb66 REF_energy=-19.25103482 REF_stress="1.4652038948476462 1.5198367976148164 1.5198673185257854 2.568625048307783e-05 -1.6070637697324212e-07 1.1091785867607139e-07" pbc="T T T" +Cu 1.54421889 -0.91747569 4.66681748 -0.04724261 0.84218495 2.18125188 -2.24172604 -1.11238911 1.42367130 +Cu 1.54421889 -0.32195065 2.52006695 -0.04724261 -2.31011202 -0.36127237 -2.24176623 -0.67669629 -1.67546724 +Cu 1.54421889 1.23942732 4.10918203 -0.04724261 1.46792706 -1.81997950 -2.24163193 1.78887770 0.25136297 +Cu 3.69425377 1.71345821 3.60597608 -0.89691319 -4.43713045 -2.94654553 0.18300589 0.45871071 -1.29187537 +Cu 3.69425377 -0.71870201 5.32894325 -0.89691319 4.77034850 -2.36939492 0.18293318 0.88944134 1.04307743 +Cu 3.69425377 -0.99475523 2.36114713 -0.89691319 -0.33321806 5.31594045 0.18296501 -1.34815643 0.24862761 +Cu 0.88744732 3.46344758 3.71558955 -1.24861389 1.95944645 -0.80797576 -1.53915402 -0.36287715 0.67097783 +Cu 0.88744732 1.57226893 1.14163825 -1.24861389 -0.27999569 2.10091828 -1.53917931 -0.39964014 -0.64956118 +Cu 0.88744732 4.74696547 0.79080515 -1.24861389 -1.67945076 -1.29294252 -1.53913259 0.76257084 -0.02094829 +Cu 2.98435211 5.18355117 0.14390710 0.31671267 -0.41509178 1.22137638 0.02459997 -0.25461757 1.08323744 +Cu 2.98435211 3.80538488 4.41713288 0.31671267 -0.85019708 -0.97016822 0.02454475 -0.81092209 -0.76204383 +Cu 2.98435211 0.79374594 1.08699297 0.31671267 1.26528887 -0.25120816 0.02459404 1.06550867 -0.32148644 +Cu 4.98367265 -1.89811712 3.85315812 1.69949388 3.43875003 2.71618516 2.60595076 0.25695305 0.29138974 +Cu 4.98367265 0.87301974 2.07763624 1.69949388 -4.07166036 1.61995231 2.60587897 -0.38058862 0.07701473 +Cu 4.98367265 1.02509836 5.36527210 1.69949388 0.63291033 -4.33613746 2.60592804 0.12378227 -0.36802832 +Cu 2.14774725 3.26089399 1.88267765 0.52968946 -0.00000000 -0.00000000 2.90218952 0.00004284 0.00005162 diff --git a/tests/assets/cli_rss/run_iter_1/DFT_evaluated_testing.ALL.xyz b/tests/assets/cli_rss/run_iter_1/DFT_evaluated_testing.ALL.xyz index e5be9595..2ffa013c 100644 --- a/tests/assets/cli_rss/run_iter_1/DFT_evaluated_testing.ALL.xyz +++ b/tests/assets/cli_rss/run_iter_1/DFT_evaluated_testing.ALL.xyz @@ -1,154 +1,183 @@ -8 -Lattice="5.28741908289567 -0.005363233323343537 -0.007951289594185678 -1.4460737728475608 5.085833261710749 -0.007951289594187344 -1.4460737728475626 -1.9125420572245126 4.712530749849493" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.28948009715078593 minim_config_type=minim_mid minim_energy=-15.058444907066887 minim_stress="0.8247702216794466 0.8260249546013806 0.8295343861200509 0.004343118811128122 0.003283833775790109 0.0022149824284495682" E_per_atom_dist_to_nearby=0.2502854545025748 vasp_rundir=run_iter_1/run_VASP_iie2mh7o REF_energy=-13.46465144 REF_stress="0.6855365001216724 0.6815030524816906 0.6702213351632998 -0.013961714938038872 -0.0105564297221831 -0.007120439701774982" pbc="T T T" -Li 3.07158722 -0.59659694 3.74598267 -0.54755474 -1.98863749 3.08037013 0.65710917 0.39031367 -0.51545022 -Li -1.41107713 2.42704743 3.99265127 -1.76415110 3.25643777 0.16297035 0.19647358 -0.75459616 0.49174049 -Li 2.71972881 3.96274712 0.85010149 3.61394623 0.45451124 -0.68991854 -0.77956979 0.46215449 0.16881704 -Li 1.44197923 1.90712672 2.82742069 -0.50997696 -0.67448314 -0.99995850 -0.04623649 -0.06116133 -0.09066849 -Cu -1.12628188 2.24573966 1.52563589 0.60269156 1.24287750 -0.62099611 0.39001415 -0.47054560 0.22790653 -Cu 2.46767172 1.59122865 0.13420127 1.03159174 -0.91988368 0.61907209 -0.55902961 0.11876981 0.31440325 -Cu 0.85851861 -0.92742280 2.65372476 -1.16619355 0.29609033 0.91975045 0.26663144 0.48089066 -0.35090690 -Cu 0.50829667 0.67226084 0.99666383 -1.26035319 -1.66691253 -2.47128988 -0.12539245 -0.16582553 -0.24584172 -8 -Lattice="5.265439518706989 -0.02476196226463967 -0.03671097657257132 -1.4587484636600843 5.0593991144903585 -0.03671097657257169 -1.4587484636600843 -1.9293052955159682 4.6772479271683665" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.28948009715078593 minim_config_type=minim_mid minim_energy=-18.11257363019132 minim_stress="0.797880544329622 0.7884318756113772 0.7620043744040388 -0.03270551854740019 -0.024728654943886662 -0.01667975297157649" E_per_atom_dist_to_nearby=0.23833461884934337 vasp_rundir=run_iter_1/run_VASP_dkej6luq REF_energy=-13.30394242 REF_stress="0.6923803292773651 0.6855943365167347 0.6666143829553002 -0.02348887853650548 -0.017759944721819774 -0.011979232115131362" pbc="T T T" -Li 3.02119424 -0.68613086 3.68550222 -0.97239322 -1.45399050 3.38660769 0.64349474 0.51915115 -0.61965528 -Li -1.48348930 2.39827389 3.90241703 -1.13396418 3.63891913 0.03378434 0.32413981 -0.85944873 0.47311922 -Li 2.71177789 3.90811978 0.74443079 3.81021412 0.06855089 -0.07948418 -0.91525885 0.40958056 0.24923544 -Li 1.40584309 1.85933394 2.75656526 -1.10423995 -1.46044094 -2.16518435 -0.04688538 -0.06200124 -0.09191882 -Cu -1.07499275 2.28003096 1.51332498 -0.52137483 2.65505652 -1.23118866 0.68320186 -0.54449426 0.03853290 -Cu 2.48668795 1.55782761 0.18400871 2.69664862 -1.22466728 -0.25545769 -0.71006992 -0.15493382 0.48634283 -Cu 0.82119952 -0.88468623 2.68090745 -1.91319827 -1.08377452 2.00052182 0.04442872 0.72267555 -0.49040001 -Cu 0.47364720 0.62643429 0.92872344 -0.86169230 -1.13965331 -1.68959897 -0.02305100 -0.03052921 -0.04525630 -18 -Lattice="7.836513281245494 -1.0100160968695963e-13 -1.0212554326614986e-16 3.9182566406228343 6.786619578652691 8.701719396793638e-17 3.918256640622777 2.262206526217531 6.831631589059319" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.31075263526058133 minim_config_type=minim_mid minim_energy=-31.45156638799223 minim_stress="-0.025762995624433346 -0.025762995624433332 -0.005154258220828708 -4.3796132706628825e-17 4.165156773944886e-17 7.723595922266182e-18" E_per_atom_dist_to_nearby=0.026462219929017428 vasp_rundir=run_iter_1/run_VASP_ol5x0ioa REF_energy=-30.98789445 REF_stress="-0.012394211575802819 -0.012393886212173594 -0.007665289788005875 -4.820941648832229e-08 -1.5365347166099404e-07 -1.2692732958396194e-07" pbc="T T T" -Li 5.13817222 1.34898346 -0.39611153 0.01743090 0.16695122 -0.07025880 -0.01732667 0.19676894 -0.03560049 -Li 2.51742487 1.66234085 -0.39611153 0.13586855 -0.09857122 -0.07025880 0.17908644 -0.08338183 -0.03559727 -Li 4.09917401 3.77529594 -0.39611153 -0.15329945 -0.06838001 -0.07025880 -0.16176667 -0.11340713 -0.03560955 -Li 4.57948570 5.11145007 4.76203979 -0.25321621 0.04164877 0.00533184 -0.12722314 0.23768732 0.37424575 -Li 9.97341643 7.05156385 4.76203979 0.16267700 0.19846729 0.00533184 0.26945542 -0.00866548 0.37425177 -Li 8.95663889 1.41022592 4.76203979 0.09053921 -0.24011606 0.00533184 -0.14223613 -0.22900845 0.37425571 -Li 6.57381488 8.15868689 7.35487497 0.02049925 -0.11978779 0.18882008 0.02553461 -0.09009495 0.15189323 -Li 11.61523634 3.80080571 7.35487497 -0.11398890 0.04214102 0.18882008 -0.09080011 0.02292223 0.15190064 -Li 5.32048980 1.61374724 7.35487497 0.09348965 0.07764677 0.18882008 0.06523290 0.06716260 0.15189050 -Li 13.07615397 5.92519577 8.00756859 0.03417639 0.02008998 -0.50710710 0.15663764 -0.04013176 0.00858732 -Li 10.34806339 6.07298001 8.00756859 0.00031024 -0.03964261 -0.50710710 -0.11309339 -0.11556346 0.00857047 -Li 11.84009358 8.36168363 8.00756859 -0.03448663 0.01955263 -0.50710710 -0.04354408 0.15570195 0.00856731 -Li 9.42332668 4.44781900 3.98466589 -0.00273314 0.03509652 0.13800008 -0.00378688 0.02685908 -0.21575384 -Li 6.97677458 3.18849004 3.98466589 0.03176105 -0.01518129 0.13800008 0.02517083 -0.01015098 -0.21575294 -Li 7.10943976 5.93693079 3.98466589 -0.02902791 -0.01991523 0.13800008 -0.02134876 -0.01670119 -0.21575411 -Li 2.41062641 1.46453822 2.55422163 -0.64720473 0.33919121 0.24521391 0.00334920 0.03699312 -0.28336237 -Li 3.98127113 3.96668744 2.55422163 0.61735057 0.39090014 0.24521391 0.03037068 -0.02137309 -0.28336040 -Li 5.36287356 1.35539460 2.55422163 0.02985416 -0.73009135 0.24521391 -0.03371189 -0.01561691 -0.28337173 -18 -Lattice="7.431199604451027 -0.0035502498212429384 -0.004629844575413977 -1.5342625983310567 7.271091970593505 -0.004629844575413947 -1.5342625983310545 -1.8908659584491665 7.020927702766082" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=32 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="161 R3c R 3 -2\"c @ 0.01" minim_pressure_GPa=0.056115227057230654 minim_config_type=minim_mid minim_energy=-31.762970264221753 minim_stress="-0.03339854612786874 -0.032359244653369854 -0.03022766299433202 0.003967420380163784 0.003219194186632967 0.002468537204538339" E_per_atom_dist_to_nearby=0.030404052692808214 vasp_rundir=run_iter_1/run_VASP_av47tqpm REF_energy=-31.45366882 REF_stress="-0.00329666377690786 -0.00308672481285529 -0.002656577991928716 0.0008011200159437503 0.0006500250699451475 0.000498498286413143" pbc="T T T" -Li -0.05475557 0.14210945 2.28698410 0.40685435 0.20532451 0.49785035 -0.06846326 0.08061122 0.35252348 -Li 0.15034100 2.21498374 0.56985452 0.11711105 0.36654125 0.55450527 0.09297629 0.35354123 0.04279687 -Li 2.13650971 0.39380012 0.73057326 0.33455581 0.48619856 0.32745527 0.32680112 -0.00117162 0.16930540 -Li 2.33167821 2.66403046 5.79281811 0.11711105 0.44042436 0.49785035 0.09298226 -0.05039104 0.35254473 -Li 4.31784691 3.29172967 4.07568853 0.33455581 0.19010497 0.55450527 0.32681571 0.16381443 0.04279546 -Li 2.12658163 4.86014683 4.23640727 0.40685435 0.42753499 0.32745527 -0.06846989 0.31956331 0.16930991 -Li 2.90419205 0.97821480 3.62083638 -0.74861848 0.16843838 -0.67189806 -0.34115086 -0.01792352 -0.16805349 -Li 0.35898665 2.70728266 3.87858749 0.31903741 -0.46783964 -0.84828611 0.05273672 -0.07472223 -0.36957607 -Li 2.57527041 3.50996223 1.88410169 -0.52352597 -0.87523316 -0.01164459 -0.08399853 -0.36631142 -0.06090302 -Li 5.60884905 0.35152513 0.11037252 0.31903741 -0.69786549 -0.67189806 0.05275079 -0.33751747 -0.16804401 -Li -1.14032939 5.49172774 0.36812364 -0.52352597 0.21582251 -0.84828611 -0.08398006 0.03622292 -0.36956363 -Li -0.81140775 -1.33613105 5.39919539 -0.74861848 -0.69259144 -0.01164459 -0.34115097 -0.15764852 -0.06088446 -Li 5.03330519 3.00555125 0.70085437 0.12253054 -0.14889069 0.13801918 -0.15993657 -0.18329797 0.26237399 -Li 1.90425674 -0.76159065 5.53646838 -0.17093810 0.11014326 0.12198398 -0.14640785 0.30378313 -0.11954940 -Li -1.13752387 4.90416029 3.08446876 0.14299339 0.15531751 -0.10798529 0.32744259 -0.09453505 -0.10895329 -Li 5.61985654 0.96173017 4.21131822 -0.17093810 0.08923193 0.13801918 -0.14641165 -0.19427474 0.26237637 -Li 2.57807593 6.28573644 2.02137468 0.14299339 -0.14458306 0.12198398 0.32742892 -0.08068609 -0.11955910 -Li -0.21655722 2.58899216 6.59493261 0.12253054 0.17192122 -0.10798529 -0.15996478 0.30094344 -0.10893975 -12 -Lattice="5.268037784970723 0.00048101135229506844 -0.00015974311516621628 0.34777004990011123 5.685945033475845 -0.014766720500174682 1.1352175182614028 2.3999671620467717 5.190824049333621" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.1749691164088458 minim_config_type=minim_mid minim_energy=-36.32172590616373 minim_stress="1.397777988017252 1.2530180273669829 1.0493575365307515 0.19310233105525354 -0.08312689282764454 0.01428859594717041" E_per_atom_dist_to_nearby=0.3130733299382431 vasp_rundir=run_iter_1/run_VASP_ll0105qj REF_energy=-18.40506965 REF_stress="1.212594483771661 1.2327286273867966 1.1898823483194345 -0.004516935970758612 -0.014728676166936613 -0.015099526123356102" pbc="T T T" -Li 6.29055626 4.25324597 4.54328203 -0.97389393 -0.25174409 0.73403731 0.08638228 0.55423371 -0.05591897 -Li 0.94887920 4.46986981 1.85516720 -0.21792486 -4.30166696 1.40361769 -0.24182099 -0.01878142 -0.30820481 -Li 3.39810539 5.72824133 1.71058718 -1.73385079 2.81195432 0.61912778 0.44882058 0.18118506 0.48177948 -Cu 2.44755741 2.80617125 2.80147237 0.93723665 -0.97532346 -2.21449348 -1.75191280 0.45684724 -1.19652805 -Cu 4.06938704 4.16073282 3.53367014 1.88659143 -3.29114266 -1.76139965 0.69751031 1.42620641 0.60780918 -Cu 4.69637600 2.53714559 1.75438111 -1.21485521 1.63632077 5.78854907 0.82304679 0.26521328 -0.75036172 -Cu 1.94124322 1.93504350 0.77987278 3.99917100 -2.82073153 -1.96613746 -0.53119505 0.36412459 -0.39388652 -Cu 4.86876390 5.21171963 -0.22229275 0.07283874 -0.29392005 -3.37102423 0.90336104 1.60041034 1.73637919 -Cu 4.42044946 7.14492770 3.53728178 1.77480870 5.14150011 1.99888962 -0.91523978 -2.16813098 -0.77708776 -Cu 1.29983975 6.54165520 3.07861856 -3.63074797 -1.86962992 -0.05374471 1.66459007 -0.59877899 -1.27267748 -Cu 3.33540797 3.74108864 0.34959203 1.65593917 3.51196008 -0.21762676 -1.38895363 -1.15205097 0.67192213 -Cu 2.59362418 2.35366777 5.02400550 -2.55531294 0.70242338 -0.95979519 0.20541118 -0.91047827 1.25677532 +14 +Lattice="3.4881576353699644 -1.793120327230864e-21 -0.005744035642978115 -1.4297003235962742e-20 8.572651879944464 1.1511111498701347e-17 -1.4726065351961424 1.1656054974553427e-17 8.920296294567905" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="10 P2/m -P 2y @ 0.01" optimize_pressure_GPa=0.07160215954539285 optimize_config_type=optimize_mid optimize_energy=-7.253400042327652 optimize_stress="0.3780350076194751 0.8476350510148343 0.27629156447380543 -8.148732208945995e-22 0.04897101637993047 -7.275865485903892e-21" optimize_virial="_JSON [[-100.81020822358786, -9.230804187518141e-12, -13.059050772225888], [-9.213778999610797e-12, -226.0379707384933, -1.954609838527743e-14], [-13.059050772225898, -2.593751297855384e-14, -73.67838846570967]]" E_per_atom_dist_to_nearby=0.2126572971555265 _ConfigSet_loc=" / 0 / 0" vasp_rundir=run_iter_1/run_VASP_2rdt0zu6 REF_energy=-21.58668281 REF_stress="0.5848363968337842 0.5740653511288586 0.5999330334192828 -3.726180948152305e-09 -0.0018795164346465042 4.493886570635946e-10" pbc="T T T" +Li 0.99491477 5.70840278 6.14352683 0.53339596 4.14705909 0.09184508 0.04221866 -0.34479435 -0.09238260 +Li 1.02063633 5.70840278 2.77102543 -0.53339596 4.14705909 -0.09184508 -0.04221904 -0.34479403 0.09238227 +Li 1.02063633 2.86424910 2.77102543 -0.53339596 -4.14705909 -0.09184508 -0.04221865 0.34479409 0.09238225 +Li 0.99491477 2.86424910 6.14352683 0.53339596 -4.14705909 0.09184508 0.04221911 0.34479377 -0.09238191 +Li 1.07015189 -0.00000000 6.40206021 -0.56884037 0.00000000 1.26811033 -0.01857094 0.00000047 -0.40117244 +Li 0.94539921 8.57265188 2.51249205 0.56884037 -0.00000000 -1.26811033 0.01857099 -0.00000018 0.40117251 +Li 1.74407882 -0.00000000 -0.00287202 0.00000000 0.00000000 0.00000000 -0.00000003 0.00000033 0.00000005 +Cu 2.73398221 6.89762960 1.55428040 -0.14847389 -4.67388487 -0.43965537 0.21058048 0.24779876 -0.06298243 +Cu -0.71843111 6.89762960 7.36027187 0.14847389 -4.67388487 0.43965537 -0.21041605 0.24779898 0.06298710 +Cu -0.71843111 1.67502228 7.36027187 0.14847389 4.67388487 0.43965537 -0.21058055 -0.24779869 0.06298269 +Cu 2.73398221 1.67502228 1.55428040 -0.14847389 4.67388487 -0.43965537 0.21041594 -0.24779889 -0.06298698 +Cu -0.73630327 2.27264835 4.46014815 -0.00000000 15.21158424 0.00000000 0.00003982 0.73623343 0.00000023 +Cu 2.75185437 6.30000353 4.45440411 0.00000000 -15.21158424 -0.00000000 -0.00003977 -0.73623381 -0.00000065 +Cu -0.73630327 -0.00000000 4.46014815 0.00000000 0.00000000 0.00000000 0.00000005 0.00000012 -0.00000007 +14 +Lattice="3.467896514871719 -1.3044138274727178e-16 -0.006247873567907277 -3.3500701913803135e-16 8.475236435586122 1.0619288913247076e-14 -1.464120891304172 9.589362207471983e-15 8.968496048188209" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="10 P2/m -P 2y @ 0.01" optimize_pressure_GPa=0.07160215954539285 optimize_config_type=optimize_mid optimize_energy=-10.230602202505022 optimize_stress="0.3233459409803361 0.8425391355763396 0.3276587602555846 7.268362204845052e-16 0.07789796401390209 1.8953566692063057e-15" optimize_virial="_JSON [[-85.20738428107066, 4.20757758726349e-12, -20.527493663046226], [4.222380275874198e-12, -222.02398978393293, 1.236390850755061e-11], [-20.527493663046215, 1.2360775048605326e-11, -86.34388857182115]]" E_per_atom_dist_to_nearby=0.1582543369792977 _ConfigSet_loc=" / 0 / 1" vasp_rundir=run_iter_1/run_VASP_my8uigd8 REF_energy=-21.35271894 REF_stress="0.5913479763216877 0.5688137186678889 0.6075466879575129 -1.3831184222957302e-08 -0.0011828261225368143 -2.9459923074168976e-09" pbc="T T T" +Li 0.99271986 5.70481853 6.21870265 0.77373405 5.70036862 -0.15571699 0.04308252 -0.47140489 -0.22498300 +Li 1.01105576 5.70481853 2.74354553 -0.77373405 5.70036862 0.15571699 -0.04308203 -0.47140437 0.22498236 +Li 1.01105576 2.77041790 2.74354553 -0.77373405 -5.70036862 0.15571699 -0.04308258 0.47140489 0.22498217 +Li 0.99271986 2.77041790 6.21870265 0.77373405 -5.70036862 -0.15571699 0.04308221 0.47140437 -0.22498190 +Li 1.06755194 0.00000000 6.47110919 -0.33494211 -0.00000000 -0.77352319 0.00677665 0.00000066 -0.45166139 +Li 0.93622369 8.47523644 2.49113899 0.33494211 0.00000000 0.77352319 -0.00677657 -0.00000041 0.45166116 +Li 1.73394826 -0.00000000 -0.00312394 0.00000000 0.00000000 0.00000000 -0.00000015 0.00000059 0.00000041 +Cu 2.70796226 6.81047243 1.51585649 -0.43636185 -2.07285168 0.51549375 0.31816073 0.24310260 -0.21633706 +Cu -0.70418664 6.81047243 7.44639169 0.43636185 -2.07285168 -0.51549375 -0.31795045 0.24310266 0.21634394 +Cu -0.70418664 1.66476401 7.44639169 0.43636185 2.07285168 -0.51549375 -0.31816094 -0.24310323 0.21633811 +Cu 2.70796226 1.66476401 1.51585649 -0.43636185 2.07285168 0.51549375 0.31795054 -0.24310313 -0.21634390 +Cu -0.73206045 2.20976483 4.48424803 -0.00000000 11.87265356 0.00000000 -0.00003521 1.23911596 -0.00000054 +Cu 2.73583607 6.26547160 4.47800015 0.00000000 -11.87265356 -0.00000000 0.00003521 -1.23911494 -0.00000024 +Cu -0.73206045 0.00000000 4.48424803 0.00000000 0.00000000 0.00000000 0.00000008 -0.00000077 -0.00000013 +14 +Lattice="3.4566328938607644 -2.644116295915831e-15 -0.004131089640132187 -6.53850821013388e-15 8.432539412357198 2.4607848598943376e-14 -1.4518885044617438 1.5325160789847126e-14 8.95290702621997" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="10 P2/m -P 2y @ 0.01" optimize_pressure_GPa=0.07160215954539285 optimize_config_type=optimize_mid optimize_energy=-11.328394859508027 optimize_stress="0.28857141213774246 0.8602865684548777 0.34928085028608513 1.5250165874152624e-15 0.09331264372417154 4.0843615033197425e-15" optimize_virial="_JSON [[-75.29130725301495, -8.494609628347382e-13, -24.346247180833743], [-8.23589101476501e-13, -224.45778627669722, 1.5425393891224488e-11], [-24.346247180833696, 1.5456879063012123e-11, -91.13103623698993]]" E_per_atom_dist_to_nearby=0.5005830119991447 _ConfigSet_loc=" / 0 / 2" vasp_rundir=run_iter_1/run_VASP_acl8jld5 REF_energy=-21.01829345 REF_stress="0.5983659921284504 0.5721674488436026 0.6137872542347861 -3.2767922910887106e-09 0.001332588393989877 2.147079139303841e-09" pbc="T T T" +Li 1.01773018 5.68944167 6.21869019 1.34948753 6.00971326 0.64064036 0.04697366 -0.49382029 -0.27458977 +Li 0.98701421 5.68944167 2.73008575 -1.34948753 6.00971326 -0.64064036 -0.04697350 -0.49382027 0.27458966 +Li 0.98701421 2.74309775 2.73008575 -1.34948753 -6.00971326 -0.64064036 -0.04697364 0.49382021 0.27458971 +Li 1.01773018 2.74309775 6.21869019 1.34948753 -6.00971326 0.64064036 0.04697354 0.49382015 -0.27458961 +Li 1.07859602 0.00000000 6.47178765 0.37045409 -0.00000000 -1.33449110 0.05976725 -0.00000037 -0.43807374 +Li 0.92614837 8.43253941 2.47698829 -0.37045409 0.00000000 1.33449110 -0.05976722 -0.00000025 0.43807375 +Li 1.72831645 -0.00000000 -0.00206554 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000012 -0.00000000 +Cu 2.65877682 6.75217730 1.48687938 0.44990928 -0.97355119 0.88100453 0.39403889 0.20748072 -0.37313488 +Cu -0.65403243 6.75217730 7.46189656 -0.44990928 -0.97355119 -0.88100453 -0.39396560 0.20748195 0.37313615 +Cu -0.65403243 1.68036211 7.46189656 -0.44990928 0.97355119 -0.88100453 -0.39403891 -0.20748052 0.37313472 +Cu 2.65877682 1.68036211 1.48687938 0.44990928 0.97355119 0.88100453 0.39396551 -0.20748142 -0.37313609 +Cu -0.72594425 2.15999314 4.47645351 -0.00000000 10.86804968 0.00000000 0.00010413 1.56915088 0.00000174 +Cu 2.73068864 6.27254627 4.47232242 0.00000000 -10.86804968 -0.00000000 -0.00010413 -1.56915069 -0.00000168 +Cu -0.72594425 0.00000000 4.47645351 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000004 16 -Lattice="4.743222398808411 -0.002231403180168195 -0.0012006360357001546 -2.0044117312579077 4.403885952355123 -0.004384827987688363 -0.6575679833194071 -2.5337874979682815 13.748820998964987" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.15623256231742966 minim_config_type=minim_mid minim_energy=-34.028302722071395 minim_stress="0.0013494917840348585 0.08356167724893762 0.2772045099496334 0.04242202976122467 0.014557170781796675 0.015468360048182665" E_per_atom_dist_to_nearby=0.20623555290840967 vasp_rundir=run_iter_1/run_VASP_dd0atfnx REF_energy=-28.15462634 REF_stress="0.3042848352927358 0.3086882705559949 0.29619589380416955 -0.011362299520330138 0.005348489672581297 0.0002644324255514689" pbc="T T T" -Li 1.79847510 0.73656982 13.19999682 3.74740438 2.90661497 0.17073567 -0.38740516 0.16817724 -0.33155310 -Li 2.19670437 1.61656832 1.64705357 0.00244692 -0.77827446 1.00675367 0.03202506 -0.08262194 -0.12846098 -Li 0.05501996 -1.15387121 9.68773343 0.40054879 -0.02194467 0.56037163 0.06030420 -0.11942487 -0.21799806 -Li 1.63032982 2.27200482 7.36004465 -0.14006984 -0.51918991 -3.53949241 -0.15333931 -0.00214767 -0.43411302 -Li -0.25951441 2.31035067 12.34074170 -1.89022146 -0.30459258 2.09843653 -0.40161199 0.18186148 -0.00231479 -Li 2.72374030 2.65904463 4.05308278 -2.06015332 -2.41519201 1.00622693 -0.34383957 -0.35130539 0.20549825 -Li -0.83116542 -0.49090050 12.07367827 0.46806899 -1.09451525 -1.40549049 0.19331777 0.09019857 0.36797707 -Li -0.26031790 0.86695345 4.83730471 -1.49542234 1.86669301 -4.38250052 0.18536548 0.06116111 -0.29467832 -Li 0.52987510 1.72939083 9.84686965 -0.29847758 0.86899625 1.13635401 0.11441867 -0.26751626 0.05950050 -Li -0.70007086 0.90280557 7.55240009 -0.45297364 -0.02187141 -0.04594957 -0.12627692 -0.07258369 0.15717604 -Li 4.28724819 -0.04866867 1.88280173 1.43087177 2.99518303 -1.81122729 -0.17185806 -0.10393036 0.11790537 -Li 1.11930976 -0.82659321 6.48791130 1.23850812 1.07280666 -1.87981505 0.30392517 0.04258624 0.32043533 -Cu 2.16500152 -0.26940828 8.65118114 -0.04310435 -1.32640935 -1.84763011 0.01217010 0.10687176 0.37806445 -Cu 0.37583827 3.38082279 4.48143882 -2.07860970 -2.46186105 7.08053195 0.33359253 0.59997699 0.31097223 -Cu 1.74185723 -0.57674090 0.70739341 0.02855230 2.34280501 -2.21847225 0.36147476 -0.64734246 -0.02427226 -Cu -0.06298879 2.25200378 2.50462587 1.14263094 -3.10924824 4.07116729 -0.01226274 0.39603925 -0.48413869 -24 -Lattice="5.469467340010469 4.526344253063815e-16 -1.170626664370671e-46 -2.7347336700052343 4.736697661618365 -1.575176349334377e-47 1.5705066786752837e-46 1.7180882987119677e-46 15.920995664582156" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="164 P-3m1 -P 3 2\" @ 0.01" minim_pressure_GPa=0.3131672396628773 minim_config_type=minim_mid minim_energy=-78.06886355311961 minim_stress="1.063827283312086 1.063827283312087 0.9001278839409895 5.578960318259232e-32 -5.461571364303179e-46 -8.816384194150917e-16" E_per_atom_dist_to_nearby=0.282578081467328 vasp_rundir=run_iter_1/run_VASP_ut1vx0n8 REF_energy=-38.21072511 REF_stress="0.3098061832921735 0.30980974442265435 0.27220287623610295 -5.27532351319653e-07 -3.391323983548668e-07 3.074036867134393e-06" pbc="T T T" -Li 4.55789774 1.57890001 1.03991543 -0.00000000 0.00000000 3.02121851 -0.00003407 0.00000948 -0.23974869 -Li 1.82316407 3.15779923 1.03991543 0.00000000 0.00000000 3.02121851 -0.00003569 -0.00001422 -0.23974920 -Li 1.82316407 0.00000079 1.03991543 0.00000000 0.00000000 3.02121851 -0.00001448 0.00000346 -0.23974674 -Li 3.64631985 0.00000079 14.88108023 -0.00000000 -0.00000000 -3.02121851 0.00001563 0.00000152 0.23978801 -Li 0.91158618 1.57890001 14.88108023 -0.00000000 0.00000000 -3.02121851 0.00003577 0.00001231 0.23978826 -Li 3.64631985 3.15779923 14.88108023 0.00000000 -0.00000000 -3.02121851 0.00003243 -0.00001115 0.23978841 -Li 1.82316407 3.15779923 4.75061466 -0.00000000 0.00000000 -6.03513242 0.00001431 -0.00000696 0.68984109 -Li -0.91156960 4.73669845 4.75061466 0.00000000 0.00000000 -6.03513242 0.00002972 0.00000283 0.68983968 -Li -0.91156960 1.57890001 4.75061466 -0.00000000 0.00000000 -6.03513242 0.00001852 0.00000826 0.68984461 -Li 0.91158618 1.57890001 11.17038101 0.00000000 -0.00000000 6.03513242 -0.00001583 0.00000841 -0.68985301 -Li -1.82314749 3.15779923 11.17038101 -0.00000000 0.00000000 6.03513242 -0.00001765 -0.00000787 -0.68986046 -Li 0.91158618 4.73669845 11.17038101 0.00000000 -0.00000000 6.03513242 -0.00002918 -0.00000303 -0.68985208 -Li 0.91158618 1.57890001 2.92753416 -0.00000000 -0.00000000 8.28258929 0.00003279 0.00000670 -0.19106623 -Li 0.91158618 4.73669845 2.92753416 -0.00000000 0.00000000 8.28258929 0.00001616 0.00000147 -0.19106508 -Li -1.82314749 3.15779923 2.92753416 -0.00000000 0.00000000 8.28258929 0.00003319 -0.00000558 -0.19106501 -Li 1.82316407 3.15779923 12.99346150 0.00000000 -0.00000000 -8.28258929 -0.00003327 -0.00000784 0.19104185 -Li -0.91156960 1.57890001 12.99346150 -0.00000000 0.00000000 -8.28258929 -0.00003021 0.00000563 0.19104176 -Li -0.91156960 4.73669845 12.99346150 -0.00000000 0.00000000 -8.28258929 -0.00001875 0.00000141 0.19104177 -Cu 1.82316407 3.15779923 7.34859118 -0.00000000 -0.00000000 9.49945524 -0.00113833 -0.00193800 -2.56634235 -Cu 1.82316407 0.00000079 7.34859118 0.00000000 -0.00000000 9.49945524 0.00217993 -0.00005373 -2.56632925 -Cu 4.55789774 1.57890001 7.34859118 0.00000000 0.00000000 9.49945524 -0.00118688 0.00183823 -2.56631581 -Cu 0.91158618 1.57890001 8.57240448 0.00000000 0.00000000 -9.49945524 0.00114219 0.00193828 2.56634402 -Cu 3.64631985 3.15779923 8.57240448 0.00000000 0.00000000 -9.49945524 0.00118302 -0.00183978 2.56631285 -Cu 3.64631985 0.00000079 8.57240448 -0.00000000 -0.00000000 -9.49945524 -0.00217931 0.00005018 2.56632161 -6 -Lattice="2.535770347620405 -1.1635451396849439e-48 9.712559015628974e-47 -2.7054976091625776e-48 5.55475630170447 1.4132559163427917e-15 -5.728404250763675e-46 -2.7773781508522357 4.810560069107762" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="145 P3_2 P 32 @ 0.01" minim_pressure_GPa=0.4415069230618279 minim_config_type=minim_mid minim_energy=-21.101540670413712 minim_stress="1.1721877870677937 0.5937775821986104 0.5937775821986123 1.99080104435366e-16 2.7592025800525265e-30 1.456232754997516e-46" E_per_atom_dist_to_nearby=0.2819320123553255 vasp_rundir=run_iter_1/run_VASP_77ctexpf REF_energy=-6.17010125 REF_stress="1.9598337668116348 1.6921741090356572 1.6921963778289582 1.622329876903419e-05 1.3392468546498966e-06 -6.367275534769806e-07" pbc="T T T" -Cu 1.74011504 -1.16300808 3.33770092 -0.13681735 3.53160599 -2.81644809 -0.76020043 -1.76150511 -2.01485828 -Cu 0.04960148 0.69465968 4.14890416 -0.13681735 -4.20491859 -1.65023646 -0.76011901 -0.86408164 2.53294161 -Cu 0.89485826 0.46834841 2.13451506 -0.13681735 0.67331260 4.46668455 -0.76019311 2.62550872 -0.51803353 -Cu 1.13979434 4.28422416 1.12854826 0.13681735 4.99017944 5.90388838 0.76013722 -2.87065311 -1.50549972 -Cu 1.98505112 1.61261753 0.53603899 0.13681735 2.61782760 -7.27356635 0.76017638 0.13164624 3.23885485 -Cu 0.29453756 2.43529277 3.14597283 0.13681735 -7.60800704 1.36967798 0.76019894 2.73908489 -1.73340494 -6 -Lattice="2.503393949753571 -9.311982815999315e-49 9.646792176931818e-46 -2.140440602432048e-48 5.532276447732564 5.76937321992576e-15 7.860225851904011e-46 -2.7661382238662866 4.791091944494725" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="145 P3_2 P 32 @ 0.01" minim_pressure_GPa=0.4415069230618279 minim_config_type=minim_mid minim_energy=-22.793132744545666 minim_stress="1.1435067675415607 0.49005682837519443 0.4900568283751953 1.6759858018250449e-16 1.0713386104307751e-46 -1.7050234466919009e-46" E_per_atom_dist_to_nearby=0.327574424570666 vasp_rundir=run_iter_1/run_VASP_fk_2vye_ REF_energy=-6.13773845 REF_stress="1.9124496084333327 1.671099976644972 1.6711206917331647 1.5176759967860843e-05 9.91114200135506e-07 1.981117411646605e-07" pbc="T T T" -Cu 1.73548022 -1.18225750 3.30345786 0.44993770 5.17787740 -2.46501520 -0.72060297 -1.37283190 -2.12736767 -Cu 0.06655092 0.68586895 4.16322805 0.44993770 -4.72370449 -3.25166577 -0.72053653 -1.15595332 2.25265524 -Cu 0.90101557 0.49638855 2.11549799 0.44993770 -0.45417292 5.71668097 -0.72060415 2.52876526 -0.12517943 -Cu 1.10765884 4.27861825 1.14630594 -0.44993770 4.75767503 5.44804111 0.72054746 -2.99222738 -1.78691379 -Cu 1.94212349 1.61955916 0.51254688 -0.44993770 2.33930449 -6.84428799 0.72058370 -0.05128830 3.48479285 -Cu 0.27319419 2.40023727 3.13223913 -0.44993770 -7.09697952 1.39624688 0.72061248 3.04353563 -1.69798721 -18 -Lattice="4.299751335500977 8.640966661289141e-16 -2.3748574165005266e-48 -2.1498756677504893 3.7236938864999116 9.433716271661986e-48 -7.13493552336297e-48 8.743756050751236e-47 12.744945739235028" Properties=species:S:1:pos:R:3:minim_forces:R:3:REF_forces:R:3 config_type=buildcell_minim_mid buildcell_config_i=84 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" minim_pressure_GPa=0.3400697093559014 minim_config_type=minim_mid minim_energy=-56.09989401454668 minim_stress="1.380702296333032 1.3807022963330329 1.7430563396009329 2.8368552546194827e-30 -2.0172624653196243e-46 1.3622428389912847e-16" E_per_atom_dist_to_nearby=0.5638467224203376 vasp_rundir=run_iter_1/run_VASP_zsz39ewv REF_energy=-26.18687078 REF_stress="1.7839448711546197 1.78396092319262 1.735076321412017 2.6814147355707066e-07 2.049124895082229e-06 1.793126901680477e-05" pbc="T T T" -Cu 0.47497271 0.69745682 3.93729658 1.14980455 0.65197138 2.47949892 -0.96559754 -1.11040571 -0.03077432 -Cu 2.51640464 2.96362705 12.43392708 -0.01027849 -1.32174564 2.47949892 -0.47862806 1.39157848 -0.03078573 -Cu 3.45824966 0.06261002 8.18561183 -1.13952605 0.66977425 2.47949892 1.44465221 -0.28128856 -0.03068659 -Cu 1.34428391 0.40679811 1.87821108 -0.35022502 -2.01866166 -2.44238972 0.53513225 0.54303932 0.32780447 -Cu 1.83003121 2.35611082 10.37484157 -1.57309977 1.31263459 -2.44238972 0.20233636 -0.73493614 0.32782814 -Cu 3.27531188 0.96078496 6.12652632 1.92332479 0.70602707 -2.44238972 -0.73800357 0.19236197 0.32777484 -Cu 2.41018074 1.96630404 4.36369140 4.47451309 0.02850818 4.02711326 -1.28370013 0.68327601 0.30286935 -Cu 2.64765454 0.65326412 0.11537615 -2.21256774 -3.88929610 4.02711326 1.23374900 0.77006549 0.30285435 -Cu 1.39179172 1.10412574 8.61200664 -2.26194536 3.86078792 4.02711326 0.05011404 -1.45343369 0.30289772 -Cu -0.40755766 2.53434448 9.01964637 -2.31318026 2.35168005 -0.01741929 -2.28460463 0.32784920 -2.12834381 -Cu 0.24870986 2.80947694 4.77133112 3.19320479 0.82743285 -0.01741929 1.42626604 1.81469405 -2.12826573 -Cu 0.15884780 2.10356636 0.52301588 -0.88002453 -3.17911289 -0.01741929 0.85826087 -2.14250025 -2.12835218 -Cu 1.58823207 3.03304276 1.85153837 1.26028628 -2.30770413 0.04868416 -2.27124746 1.11933398 1.81846047 -Cu 3.98245172 0.83172318 10.34816886 -2.62867354 0.06241213 0.04868416 2.10519505 1.40715345 1.81847352 -Cu 0.87894322 -0.14107206 6.09985361 1.36838726 2.24529200 0.04868416 0.16598549 -2.52658821 1.81848622 -Cu 2.07770195 0.06811149 10.91508590 0.23266284 -1.05854185 -4.09548732 -2.62767865 -1.74580089 -0.29012252 -Cu 1.17001097 1.89029547 6.66677065 -1.03305555 0.32777899 -4.09548732 -0.19787917 3.14849193 -0.29007553 -Cu 3.20191408 1.76528693 2.41845540 0.80039271 0.73076286 -4.09548732 2.82564790 -1.40289043 -0.29004269 +Lattice="3.4909448868692263 0.0 0.0 0.0 8.637862307478393 -0.03712095396813353 0.0 -3.876725353463686 11.734737429855002" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=30 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" optimize_pressure_GPa=0.12239375834310232 optimize_config_type=optimize_mid optimize_energy=-32.319556364984344 optimize_stress="-0.061554009972847545 -0.0075334754526627055 -0.05055884377361279 0.021229490334657482 0.0 0.0" optimize_virial="_JSON [[21.750136114724913, -1.1324274851176597e-12, -2.866984427640773e-12], [-1.1526335441658375e-12, 2.6619568178357724, -7.501449615203298], [-2.874922522266843e-12, -7.501449615203297, 17.86498937054254]]" E_per_atom_dist_to_nearby=0.02332396713851992 _ConfigSet_loc=" / 0 / 3" vasp_rundir=run_iter_1/run_VASP_624jxqzb REF_energy=-27.71566701 REF_stress="-0.0004579152763031006 -0.011539188264255568 -0.0018024542940578154 0.0026023275560706524 2.434188559094471e-10 5.492528030777268e-10" pbc="T T T" +Li 2.21365394 4.61795231 8.19040016 0.35555565 0.22593259 0.85815633 -0.01978094 0.27548218 -0.59936683 +Li 1.27729095 0.29902116 8.20896064 -0.35555565 0.22593259 0.85815633 0.01978163 0.27547722 -0.59936894 +Li 0.87086293 -1.01535946 3.92343692 0.51684870 -0.12859830 0.09119217 0.02176489 0.06849487 -0.14056990 +Li 2.62008195 3.30357169 3.90487645 -0.51684870 -0.12859830 0.09119217 -0.02176511 0.06849480 -0.14056808 +Li -0.44701461 2.15011112 0.29869622 -0.02308334 -0.07007170 -0.10814353 -0.00749252 0.30907441 -0.07844692 +Li 3.93795949 6.46904228 0.28013574 0.02308334 -0.07007170 -0.10814353 0.00749281 0.30908347 -0.07844166 +Li 0.29553529 2.83457669 9.14005289 0.27103361 0.36344713 -0.13955896 -0.06958120 -0.22394626 0.05678985 +Li 3.19540959 -1.48435447 9.15861337 -0.27103361 0.36344713 -0.13955896 0.06958073 -0.22395316 0.05679010 +Li 1.28963299 -3.32742657 10.55306652 0.51938727 -0.33358611 -0.46483349 -0.11735883 -0.26868261 0.15229632 +Li 2.20131190 0.99150459 10.53450605 -0.51938727 -0.33358611 -0.46483349 0.11735849 -0.26868427 0.15229644 +Li 0.74097243 1.42762623 2.73309238 -0.49609779 -0.35856722 0.33656684 0.07224568 0.17263419 -0.25939158 +Li 2.74997245 5.74655739 2.71453191 0.49609779 -0.35856722 0.33656684 -0.07224604 0.17264439 -0.25938899 +Li 1.15233239 4.11952538 1.27467210 0.70726318 0.15791350 -0.40447789 0.02588731 -0.23065626 0.22883606 +Li 2.33861250 -0.19940578 1.29323258 -0.70726318 0.15791350 -0.40447789 -0.02588703 -0.23065557 0.22883661 +Li 0.93082375 5.24926352 4.91731157 -0.03199293 0.14353012 -0.16890148 -0.01774727 -0.10240028 0.63984981 +Li 2.56012113 0.93033237 4.93587204 0.03199293 0.14353012 -0.16890148 0.01774739 -0.10240713 0.63984772 +20 +Lattice="4.721782421471017 -2.2185439916230237e-30 3.0870093650439406e-30 -8.352736156281527e-30 9.264728256996651 -4.576958906434427e-14 7.34733320619109e-30 -4.632364128498368 8.02349002971864" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="173 P6_3 P 6c @ 0.01" optimize_pressure_GPa=0.12206240002554146 optimize_config_type=optimize_mid optimize_energy=-38.898290336363466 optimize_stress="0.043214937456518436 -0.02686068240228452 -0.026860682402284543 -2.6429957174181095e-16 1.3400394064550918e-31 1.7319838770745218e-31" optimize_virial="_JSON [[-15.168263435480718, 3.1996739884522466e-12, -1.874572638248766e-12], [3.199255639053933e-12, 9.42798788368739, 4.483076670308561e-12], [-1.885588907235558e-12, 4.4459505521565745e-12, 9.42798788369982]]" E_per_atom_dist_to_nearby=0.04200677743347536 _ConfigSet_loc=" / 0 / 4" vasp_rundir=run_iter_1/run_VASP_a8gab_j5 REF_energy=-36.10228911 REF_stress="-0.019873764924931304 -0.016000271416518226 -0.016000133972245766 1.1403861323901301e-07 -6.759554383331569e-09 -5.224143138364287e-09" pbc="T T T" +Li 2.40512782 0.14155423 7.32546268 -0.25322237 -0.05553141 -0.16864881 -0.01863326 -0.11071715 0.21054180 +Li 2.40512782 -1.78245116 4.48334745 -0.25322237 0.17381986 0.03623279 -0.01863365 -0.12697317 -0.20115316 +Li 2.40512782 1.64089553 4.23816752 -0.25322237 -0.11828845 0.13241602 -0.01863329 0.23768824 -0.00938826 +Li 4.76601903 4.49080896 0.69802574 -0.25322237 0.05553141 0.16864881 -0.01863435 0.11071852 -0.21053861 +Li 4.76601903 6.41481435 3.54014098 -0.25322237 -0.17381986 -0.03623279 -0.01863410 0.12697412 0.20114861 +Li 4.76601903 2.99146766 3.78532090 -0.25322237 0.11828845 -0.13241602 -0.01863497 -0.23769112 0.00938431 +Li 4.11333188 -1.76794958 6.46604129 0.07870181 0.07590651 -0.52254198 0.17118032 -0.02062590 -0.02982830 +Li 4.11333188 -0.08341849 3.25937933 0.07870181 0.41458137 0.32700795 0.17117992 0.03614936 -0.00294796 +Li 4.11333188 1.85136667 6.32155703 0.07870181 -0.49048788 0.19553402 0.17118171 -0.01552485 0.03277448 +Li 1.75244067 6.40031277 1.55744714 0.07870181 -0.07590651 0.52254198 0.17118145 0.02062531 0.02982995 +Li 1.75244067 4.71578168 4.76410909 0.07870181 -0.41458137 -0.32700795 0.17118143 -0.03614770 0.00294575 +Li 1.75244067 2.78099652 1.70193139 0.07870181 0.49048788 -0.19553402 0.17118364 0.01552261 -0.03277470 +Li 1.78163448 3.12212585 7.04598959 0.10277044 0.14692135 0.30473899 -0.11075142 -0.01362065 -0.02180129 +Li 1.78163448 -3.03070617 7.20433474 0.10277044 -0.33737238 -0.02513188 -0.11075005 0.02569228 -0.00089769 +Li 1.78163448 -0.09142109 1.79665332 0.10277044 0.19045103 -0.27960711 -0.11075041 -0.01206945 0.02269851 +Li 4.14252569 1.51023734 0.97749884 0.10277044 -0.14692135 -0.30473899 -0.11075299 0.01362010 0.02180431 +Li 4.14252569 7.66306936 0.81915368 0.10277044 0.33737238 0.02513188 -0.11075116 -0.02569307 0.00090198 +Li 4.14252569 4.72378428 6.22683510 0.10277044 -0.19045103 0.27960711 -0.11075175 0.01207107 -0.02269651 +Li 3.20058445 4.63236366 2.67449587 0.21525036 -0.00000000 0.00000000 -0.12538849 -0.00000046 -0.00000235 +Li 0.83969324 -0.00000047 5.34899255 0.21525036 -0.00000000 0.00000000 -0.12538859 0.00000189 -0.00000087 +20 +Lattice="4.69353654929628 -5.445277537350888e-30 2.1627599906354487e-30 -5.536211289883355e-29 9.297312324456112 -1.5996541476216038e-13 5.886921433755732e-29 -4.648656162228191 8.051708659897201" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="173 P6_3 P 6c @ 0.01" optimize_pressure_GPa=0.12206240002554146 optimize_config_type=optimize_mid optimize_energy=-39.16167168419631 optimize_stress="0.041099720081323274 -0.02570301348726751 -0.025703013487267643 -8.698655956834897e-16 -9.905675471482667e-31 1.453833399966e-30" optimize_virial="_JSON [[-14.44057680512202, -5.656030777676645e-12, -1.60939554840984e-12], [-5.659553311025342e-12, 9.030872707922594, 1.5150117271822694e-11], [-1.6093489388357973e-12, 1.517913746085231e-11, 9.030872707936902]]" E_per_atom_dist_to_nearby=0.02883771004183333 _ConfigSet_loc=" / 0 / 5" vasp_rundir=run_iter_1/run_VASP_3t35zmyh REF_energy=-36.07202423 REF_stress="-0.021152207509480596 -0.01522378862189424 -0.015223647413991775 1.221712996300389e-07 6.659690237317436e-09 1.551639168694578e-08" pbc="T T T" +Li 2.37381819 0.13323274 7.33531393 -0.19239119 -0.05875177 -0.10753103 -0.00937216 -0.09727333 0.25759908 +Li 2.37381819 -1.77052982 4.49943384 -0.19239119 0.12250049 0.00288499 -0.00937186 -0.17445185 -0.21304007 +Li 2.37381819 1.63729566 4.26866714 -0.19239119 -0.06374872 0.10464604 -0.00937250 0.27172597 -0.04455536 +Li 4.72058647 4.51542248 0.71639312 -0.19239119 0.05875177 0.10753103 -0.00936887 0.09727676 -0.25759440 +Li 4.72058647 6.41918504 3.55227321 -0.19239119 -0.12250049 -0.00288499 -0.00936952 0.17444470 0.21303940 +Li 4.72058647 3.01135956 3.78303991 -0.19239119 0.06374872 -0.10464604 -0.00937006 -0.27171798 0.04455805 +Li 4.09044439 -1.76312629 6.47211163 0.05997740 0.11324709 -0.45022511 0.18110316 -0.04469383 0.00235768 +Li 4.09044439 -0.07479518 3.28873989 0.05997740 0.33328284 0.32318741 0.18110278 0.02030433 -0.03988360 +Li 4.09044439 1.83792006 6.34256339 0.05997740 -0.44652993 0.12703770 0.18110400 0.02439123 0.03752495 +Li 1.74367612 6.41178151 1.57959542 0.05997740 -0.11324709 0.45022511 0.18110165 0.04469050 -0.00235845 +Li 1.74367612 4.72345040 4.76296716 0.05997740 -0.33328284 -0.32318741 0.18110040 -0.02030680 0.03988301 +Li 1.74367612 2.81073516 1.70914366 0.05997740 0.44652993 -0.12703770 0.18110175 -0.02438366 -0.03752219 +Li 1.78616228 3.13508029 7.07454800 0.07022946 0.10473055 0.28510725 -0.12276217 -0.01711253 -0.02085272 +Li 1.78616228 -3.04562368 7.22949304 0.07022946 -0.29927540 -0.05185431 -0.12276135 0.02661309 -0.00440080 +Li 1.78616228 -0.08945803 1.79937387 0.07022946 0.19454485 -0.23325294 -0.12276109 -0.00950012 0.02524484 +Li 4.13293055 1.51357493 0.97715905 0.07022946 -0.10473055 -0.28510725 -0.12275944 0.01711270 0.02084977 +Li 4.13293055 7.69427890 0.82221401 0.07022946 0.29927540 0.05185431 -0.12275915 -0.02661627 0.00439591 +Li 4.13293055 4.73811325 6.25233318 0.07022946 -0.19454485 0.23325294 -0.12275969 0.00949624 -0.02524762 +Li 3.18149200 4.64865569 2.68390208 0.18655300 0.00000000 0.00000000 -0.14691315 0.00000015 0.00000128 +Li 0.83472373 -0.00000047 5.36780497 0.18655300 0.00000000 -0.00000000 -0.14691276 0.00000070 0.00000123 +22 +Lattice="6.644407624267848 -0.011934026359577299 -0.01713557049044841 -1.7223363455659992 6.417308829342165 -0.017135570490658104 -1.7223363455658622 -2.2413754709092673 6.01318403487998" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=80 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.20780421526200832 optimize_config_type=optimize_mid optimize_energy=-62.5520384034053 optimize_stress="1.5870406769795784 1.6019728880686148 1.6406851451653657 0.05235555378894834 0.04023148925878246 0.02801912276947594" optimize_virial="_JSON [[-405.90590776527415, -7.166248242709722, -10.289716832883908], [-7.166248242709759, -409.72501132378244, -13.390601069959784], [-10.289716832883947, -13.390601069959747, -419.6261651419906]]" E_per_atom_dist_to_nearby=0.8185569741739376 _ConfigSet_loc=" / 0 / 6" vasp_rundir=run_iter_1/run_VASP_4fe2rp4o REF_energy=-28.36596758 REF_stress="1.7445666262152464 1.7551859108553534 1.7827167139062527 0.037233427941429614 0.028611228752739522 0.019926231518756662" pbc="T T T" +Cu 2.28427329 -0.04531527 4.83959388 -0.41965568 1.41823969 -3.61943814 -0.19518567 0.98899142 -2.48526272 +Cu -0.63194299 3.77795082 3.73756104 1.47847475 -3.38087070 -1.29293189 1.00589388 -2.35395948 -0.79983910 +Cu 3.81328455 3.38008382 1.63570203 -3.64755791 -1.40624392 0.07514310 -2.53360170 -0.87708865 0.06581815 +Cu 1.55724005 4.72317661 3.44165175 0.36506714 -2.12553736 1.74211896 -0.14439559 -1.42569961 0.91513880 +Cu 4.16296895 2.28460187 3.74548320 -2.14786936 1.70147844 0.42165140 -1.34042590 1.03402018 -0.15785106 +Cu 1.13569026 1.91419804 5.62355884 2.19714483 0.96326682 -1.38954424 1.34431272 0.20878960 -1.01988080 +Cu -1.14223113 1.92555675 1.97841685 0.32984009 0.54350900 1.13548841 0.72068441 -0.08611857 -0.66678494 +Cu 2.15473588 2.06646749 0.11584201 0.44025643 0.90598507 0.82395131 -0.26880471 -0.85922006 0.40115312 +Cu 1.44199124 -0.79784725 2.49212660 0.76208105 0.54441684 0.90353374 -0.76103697 0.54305621 -0.31202436 +Cu 4.17575889 5.08334601 3.12790983 0.14790151 -1.62872284 5.37959577 0.05953838 -0.65990717 3.35708408 +Cu 3.83677745 1.08077148 6.09690583 -1.61188978 5.14166448 1.60616354 -0.65297197 3.18773378 1.05871864 +Cu 0.05643670 4.33650180 5.85258541 5.38333568 1.58753085 0.33779631 3.24841737 0.92722566 0.54517655 +Cu 1.42525822 4.89135376 1.15307095 0.07527215 -0.13288201 -0.75067397 -0.01896293 0.21828965 -0.21751012 +Cu 4.35945849 0.16723143 2.87287844 -0.14778280 -0.71745329 -0.22417841 0.21581822 -0.21716084 -0.03989409 +Cu -0.96088212 1.21894857 4.98769938 -0.65521212 -0.09669225 -0.38494496 -0.26539155 -0.09035532 0.12933528 +Cu 1.01482856 2.82477411 1.94455771 -1.69216086 2.18925608 -1.99131421 -0.87416290 2.11360250 -0.09536088 +Cu 2.46823423 1.23164753 2.27626770 2.55114033 -1.49622602 -1.69545675 2.26742483 0.01474459 -0.31489191 +Cu 0.55459879 1.19801988 3.32380791 -2.10264716 -2.31148646 1.36289695 -0.56957295 -1.05642017 1.94938216 +Cu -2.09502549 4.22861532 5.45816950 -1.84385571 -2.93321967 1.04410327 -1.47853742 -0.74366645 0.86256999 +Cu 4.62546930 5.44393478 1.01515588 -2.35956515 1.85904039 -2.01746235 -0.33789793 1.37086641 -1.22052048 +Cu 4.06941682 -1.08377140 5.85894358 2.40390186 -1.26763841 -2.38915924 1.41163959 -1.15395795 -0.39842235 +Cu 2.56796202 3.34183686 4.79840410 0.49378072 0.64258528 0.92266139 -0.83278123 -1.08376573 -1.55613394 +11 +Lattice="3.43953798074053 0.02032328140771614 0.04698846192158261 -1.6440867355813136 3.6871837279207367 -0.06401968158627319 -0.21768279685287256 -1.4828555377378427 9.621141258616468" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=88 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" optimize_pressure_GPa=0.2935969935171794 optimize_config_type=optimize_mid optimize_energy=-45.17959805340159 optimize_stress="1.5742375987513177 1.6052668165060553 1.4690918991913728 0.05508697234829414 -0.0021811000980587938 0.06895889522655292" optimize_virial="_JSON [[-192.316458779853, -8.424351280811072, 0.2664537090435617], [-8.424351280811052, -196.1071376977199, -6.729690267422722], [0.26645370904352894, -6.72969026742271, -179.4713529258585]]" E_per_atom_dist_to_nearby=0.33603733130665603 _ConfigSet_loc=" / 0 / 7" vasp_rundir=run_iter_1/run_VASP_eg33ics5 REF_energy=-12.52903578 REF_stress="1.7231083294371836 1.7648919088883515 1.8032654075724734 0.008546371624848018 0.014991680366679335 0.024451823264303122" pbc="T T T" +Cu 1.00378760 1.51146706 9.60661395 0.41452384 1.99943839 -0.13547192 0.90002484 0.92449328 2.14081537 +Cu -0.33302788 2.66005829 6.07517845 -0.65623584 -1.68486174 1.53228529 -0.44874873 -0.81659017 2.79052551 +Cu 1.36694292 1.03471462 2.30480271 -0.47289444 -2.05224821 1.54902860 -0.48287598 -1.16216023 -1.69562195 +Cu 0.92182391 -0.70364503 9.61917739 2.45802461 -0.02604302 -5.95616931 1.34820116 -0.65413003 -1.84043503 +Cu 1.42210738 0.19926460 4.40581701 -1.30250917 -0.11880739 -1.39696188 -0.68051316 0.49859121 -0.23276830 +Cu 1.42252879 2.40925297 4.73253933 0.51764918 1.36843185 -0.52763803 0.19773286 0.82529936 1.54973688 +Cu 3.05419988 -0.36838315 2.64003303 0.50509111 -2.45835085 0.65306312 0.26706978 -1.98671462 -0.91835181 +Cu -0.41814132 1.87428427 1.16651487 -0.91781790 1.74209278 -3.85905753 -1.43877326 1.88020492 -1.34281666 +Cu -0.48782960 -1.06233759 7.61825917 -1.23738613 -1.00893209 3.31340150 -0.06667660 -0.43646682 -0.45446103 +Cu -0.32199065 1.64152309 3.51123340 0.30724597 2.71743414 2.82642232 0.11940157 1.38899901 1.49558964 +Cu -0.68043966 1.00460478 8.24335901 0.38430878 -0.47815387 2.00109783 0.28515752 -0.46152592 -1.49221262 +16 +Lattice="6.155284363372476 -2.1519563762824016e-47 -1.8838558157356355e-31 -1.8469061710005344e-47 6.56075234854242 1.7025482301730925e-16 -1.73839663877748e-31 -3.2803761742712094 5.681778201776159" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" optimize_pressure_GPa=0.0384567030032177 optimize_config_type=optimize_mid optimize_energy=26.442636364232982 optimize_stress="1.4442838612857385 1.4492288871398915 1.449228887139888 -6.742591589342559e-16 9.688107837312036e-31 2.181289264293521e-32" optimize_virial="_JSON [[-331.3893907437704, 7.1035122228835235e-12, 3.216954480578238e-12], [7.1685851699143655e-12, -332.5240216490642, 4.490768867881911e-12], [3.2504277047706864e-12, 4.564681965746331e-12, -332.5240216490471]]" E_per_atom_dist_to_nearby=0.3656570098644387 _ConfigSet_loc=" / 0 / 8" vasp_rundir=run_iter_1/run_VASP_9fc5tjrd REF_energy=-19.992529 REF_stress="1.452617357796612 1.4843831165458483 1.4844121467410194 2.678233438369244e-05 1.3220452554989625e-06 5.19249868709606e-07" pbc="T T T" +Cu 1.59559860 -0.97819069 4.69638177 0.70359523 0.29817469 0.94934539 -1.71419506 -0.20520468 0.10529775 +Cu 1.59559860 -0.29771407 2.48644877 0.70359523 -0.97124457 -0.21644584 -1.71429385 0.01176607 -0.23024157 +Cu 1.59559860 1.27590574 4.18072530 0.70359523 0.67306988 -0.73289955 -1.71413411 0.19334357 0.12471912 +Cu 3.79512531 1.76070388 3.69130092 -0.40453199 -4.77823614 -2.78073305 0.09578403 -0.01202863 -2.04959823 +Cu 3.79512531 -0.79673581 5.36094147 -0.40453199 4.79730354 -2.74770736 0.09580456 1.78093824 1.01434146 +Cu 3.79512531 -0.96396709 2.31131345 -0.40453199 -0.01906739 5.52844041 0.09569776 -1.76893012 1.03509635 +Cu 0.86513587 3.42149986 3.79657410 -1.61972080 2.07406241 0.95291349 -1.14724927 0.02697021 0.23436212 +Cu 0.86513587 1.56207313 1.06481818 -1.61972080 -1.86227850 1.31973399 -1.14734362 -0.21617849 -0.09373359 +Cu 0.86513587 4.85755652 0.82038535 -1.61972080 -0.21178391 -2.27264748 -1.14715025 0.18958732 -0.14010968 +Cu 3.02389888 5.25267021 0.16995723 0.16539634 -0.05865696 1.51639562 -0.04854422 -1.48529985 1.04238519 +Cu 3.02389888 3.78723029 4.46396666 0.16539634 -1.28390865 -0.80899623 -0.04858771 -0.16021077 -1.80735493 +Cu 3.02389888 0.80122900 1.04785375 0.16539634 1.34256561 -0.70739939 -0.04860997 1.64553486 0.76463720 +Cu 5.07636349 -1.95835582 3.89118157 0.77976056 2.31935803 1.82729886 1.98594767 0.10529408 -0.05391128 +Cu 5.07636349 0.88969232 2.04020096 0.77976056 -2.74216625 1.09497354 1.98589419 -0.00604753 0.11826978 +Cu 5.07636349 1.06866448 5.43217331 0.77976056 0.42280822 -2.92227240 1.98589181 -0.09956044 -0.06419789 +Cu 2.14557584 3.28037650 1.89392588 1.12650199 -0.00000000 -0.00000000 2.48508805 0.00002617 0.00003819 +16 +Lattice="5.95845344884015 -4.28159030439912e-31 -1.6182913499762507e-29 -4.4523072515987825e-30 6.539915540020242 7.898759586161527e-14 -8.591895186791392e-29 -3.269957770010021 5.663732996261761" Properties=species:S:1:pos:R:3:optimize_forces:R:3:REF_forces:R:3 config_type=buildcell_optimize_mid buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" optimize_pressure_GPa=0.0384567030032177 optimize_config_type=optimize_mid optimize_energy=11.402077466298653 optimize_stress="1.3238571594007382 1.4041626536198704 1.404162653620047 -4.2444132654359686e-14 3.3519433820073555e-30 1.0861376249129581e-29" optimize_virial="_JSON [[-292.1793981394885, -1.8530510459413563e-11, -9.05558961150632e-12], [-1.8484352937164772e-11, -309.9030708194795, 4.11448652926083e-13], [-9.058143124462958e-12, 4.0778491694482e-13, -309.90307081945645]]" E_per_atom_dist_to_nearby=0.037076044623754356 _ConfigSet_loc=" / 0 / 9" vasp_rundir=run_iter_1/run_VASP_uz5voz6f REF_energy=-18.7144895 REF_stress="1.4343477886430036 1.5141696829396152 1.5141974970703556 2.223857191363156e-05 -1.1036548511843073e-06 -5.556628329500089e-07" pbc="T T T" +Cu 1.53694138 -0.90748617 4.63975946 0.36542999 0.81243467 2.93357667 -2.70106311 -1.86143424 2.15454021 +Cu 1.53694138 -0.29444838 2.55794662 0.36542999 -2.94676925 -0.76319927 -2.70094163 -0.93458459 -2.68875760 +Cu 1.53694138 1.20193553 4.12975934 0.36542999 2.13433459 -2.17037740 -2.70096726 2.79616900 0.53468676 +Cu 3.64064681 1.66908726 3.58927927 -1.61140190 -4.41387679 -2.54640592 -0.13073803 0.98060351 -0.63490519 +Cu 3.64064681 -0.67299256 5.31456477 -1.61140190 4.41219061 -2.54932647 -0.13069392 0.05952027 1.16673490 +Cu 3.64064681 -0.99609372 2.42362139 -1.61140190 0.00168618 5.09573239 -0.13068265 -1.04027750 -0.53182243 +Cu 0.86952417 3.49189315 3.64421037 -1.61446173 1.44979717 -1.43451622 -1.62010561 -0.68704086 0.89575702 +Cu 0.86952417 1.63799053 1.20196242 -1.61446173 0.51742890 1.97281929 -1.62018393 -0.43229184 -1.04319768 +Cu 0.86952417 4.67999061 0.81755964 -1.61446173 -1.96722608 -0.53830307 -1.62032198 1.11942309 0.14695740 +Cu 2.95691960 5.16385173 0.16331834 0.16789134 0.22278674 1.36769732 -0.19027526 1.17395545 1.06243572 +Cu 2.95691960 3.81655217 4.39036704 0.16789134 -1.29585400 -0.49090968 -0.19030086 -1.50722727 0.48525869 +Cu 2.95691960 0.82947039 1.11004704 0.16789134 1.07306725 -0.87678764 -0.19025705 0.33333636 -1.54798593 +Cu 4.87632428 -1.89587328 3.88350510 2.33603182 3.89280698 3.30538832 3.45652437 0.00789550 0.38727903 +Cu 4.87632428 0.85468066 2.08010546 2.33603182 -4.80895375 1.71857558 3.45653086 -0.33921384 -0.18673189 +Cu 4.87632428 1.04119360 5.36385486 2.33603182 0.91614676 -5.02396390 3.45655968 0.33122224 -0.20030220 +Cu 2.12704243 3.26995810 1.88791081 1.06953145 -0.00000000 0.00000000 3.55691636 -0.00005527 0.00005320 diff --git a/tests/assets/cli_rss/run_iter_1/cli_rss_test_energies b/tests/assets/cli_rss/run_iter_1/cli_rss_test_energies index 4a66f668..6d030234 100644 --- a/tests/assets/cli_rss/run_iter_1/cli_rss_test_energies +++ b/tests/assets/cli_rss/run_iter_1/cli_rss_test_energies @@ -1,20 +1,20 @@ --13.742071560960559 --13.3623173408772 --31.014988263415912 --31.551839592156178 --13.347211468731581 --27.030885029138638 --36.82265731756108 --0.17923274784935472 --1.7047203758526983 --25.883394063508902 --24.345938608190338 --11.500792755608307 -28.890550061469327 --36.028249802073375 --73.56417922111076 --17.306945873252417 --41.079789956126426 --54.361201035051536 --18.531492620223254 --24.36623030459605 +-21.413459738184233 +-19.925531205822555 +-20.384403988433622 +-27.640899618934032 +-36.19531134525743 +-36.177882041761556 +-33.419141520229 +-36.820901715652006 +-23.035818481059017 +-19.370666421211205 +-9.659546941936476 +-34.502910169119886 +-32.31995469784405 +2.259827131647998 +-42.98171723585547 +-18.807087993493475 +-19.614354991130394 +-30.31803960444498 +-27.933745885108046 +3.968422891292665 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.narrow_even.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.narrow_even.xyz index 939e3b51..849d2720 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.narrow_even.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.narrow_even.xyz @@ -1,128 +1,164 @@ -12 -Lattice="3.6233 0.0 0.0 0.0 6.76413 0.0 0.0 -3.3820649999999985 5.857908414500436" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=80 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="175 P6/m -P 6 @ 0.01" pbc="T T T" -Cu 3.06755136 4.51612990 0.47117090 -Cu 3.06755136 4.09801907 3.67549777 -Cu 3.06755136 1.53204602 1.71123974 -Cu 3.06755136 -1.13406490 5.38673751 -Cu 3.06755136 -0.71595407 2.18241064 -Cu 3.06755136 1.85001898 4.14666868 -Cu 1.25590136 0.74785439 4.99372868 -Cu 1.25590136 -1.31655809 4.00870497 -Cu 1.25590136 0.56870370 2.71338318 -Cu 1.25590136 2.63421061 0.86417974 -Cu 1.25590136 4.69862309 1.84920344 -Cu 1.25590136 2.81336130 3.14452524 -16 -Lattice="4.99329 0.0 0.0 0.0 4.99329 0.0 0.0 0.0 7.70788" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=81 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="81 P-4 P -4 @ 0.01" pbc="T T T" -Cu 3.49323827 0.57383438 5.98553726 -Cu 1.50005173 4.41945562 5.98553726 -Cu 4.41945562 3.49323827 1.72234274 -Cu 0.57383438 1.50005173 1.72234274 -Cu 0.98613033 3.08827796 0.08148000 -Cu 4.00715967 1.90501204 0.08148000 -Cu 1.90501204 0.98613033 7.62640000 -Cu 3.08827796 4.00715967 7.62640000 -Cu 3.50423050 4.43899836 3.60855193 -Cu 1.48905950 0.55429164 3.60855193 -Cu 0.55429164 3.50423050 4.09932807 -Cu 4.43899836 1.48905950 4.09932807 -Cu 1.42401391 1.81089751 5.53394028 -Cu 3.56927609 3.18239249 5.53394028 -Cu 3.18239249 1.42401391 2.17393972 -Cu 1.81089751 3.56927609 2.17393972 +22 +Lattice="6.80698 0.0 0.0 -1.7526638918778912 6.577472615108896 0.0 -1.7526638918778912 -2.2808424534017084 6.169351968016407" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=80 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Cu 2.37241145 -0.06259653 5.02595080 +Cu -0.67133543 3.92475477 3.87789178 +Cu 3.96528158 3.51179921 1.68411525 +Cu 1.58326015 4.99297267 3.59577040 +Cu 4.41696878 2.39635022 3.88766588 +Cu 1.17827087 1.95247228 5.93005761 +Cu -1.12302831 2.01754527 2.00588768 +Cu 2.23867852 2.07758620 0.16498760 +Cu 1.43112149 -0.78087080 2.58793334 +Cu 4.34982398 5.21079451 3.20916857 +Cu 3.91511049 1.08728426 6.31362288 +Cu 0.04256068 4.51294306 6.00030370 +Cu 1.43769247 5.06177556 1.30142418 +Cu 4.52093270 0.28699702 2.97674934 +Cu -0.88673104 1.25157533 5.19899064 +Cu 1.00302097 2.89130383 1.92595077 +Cu 2.53556101 1.21221139 2.27518112 +Cu 0.51848264 1.17617662 3.37975732 +Cu -2.21334221 4.45072011 5.50135366 +Cu 4.87054974 5.50425360 0.97653624 +Cu 4.06459849 -1.20750046 6.08224195 +Cu 2.62633260 3.41779786 4.90747333 6 -Lattice="2.48481 0.0 0.0 0.0 5.82408 0.0 0.0 -2.912039999999999 5.043801233672875" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="145 P3_2 P 32 @ 0.01" pbc="T T T" -Cu 1.68579251 -1.23540152 3.45438447 -Cu 0.02925267 0.69724546 4.38649810 -Cu 0.85752259 0.53815606 2.24671990 -Cu 1.13624050 4.28728496 1.24143534 -Cu 1.96451042 1.84351206 0.71018588 -Cu 0.30797058 2.60532298 3.09218002 -14 -Lattice="3.75149 0.0 0.0 -0.40310145931967517 4.6271146455533545 0.0 -0.24946839421208164 -0.3488916796835213 9.433164335695464" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=83 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 1.84697470 2.52300872 8.11050263 -Cu 0.57561840 4.06741279 3.01086985 -Cu 1.60060774 1.29918608 0.28060928 -Cu 0.46666030 1.82506442 3.51078039 -Cu 0.01840694 1.30215214 7.43548897 -Cu -0.88614742 4.35865465 9.05031747 -Cu -0.38453287 3.42084655 6.63629714 -Cu -0.27373550 2.61423518 0.49819371 -Cu 1.89417006 -0.01188933 7.22402667 -Cu 0.94520342 0.28441882 5.15004362 -Cu 2.82094454 1.60190369 5.33891443 -Cu 2.34242248 2.68753703 2.49706897 -Cu -0.56532175 0.65838635 1.81848014 -Cu 2.41784494 3.72401718 4.54891522 -18 -Lattice="4.33202 0.0 0.0 -2.166009999999999 3.7516393697022643 0.0 0.0 0.0 13.06269" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=84 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" pbc="T T T" -Cu 0.44415768 0.69129133 4.03860232 -Cu 2.54260701 3.02134187 12.74706275 -Cu 3.51126531 0.03900617 8.39283319 -Cu 1.42983778 0.64456616 1.96102980 -Cu 2.00930178 2.19108045 10.66948893 -Cu 3.05889044 0.91599277 6.31525937 -Cu 2.34130649 2.09169502 4.47330905 -Cu 2.80681778 0.67816096 0.11907948 -Cu 1.34990573 0.98178339 8.82753992 -Cu -0.38414382 2.50461208 9.19615205 -Cu 0.19511960 2.83201164 4.84192248 -Cu 0.18902423 2.16665502 0.48769292 -Cu 1.59795720 3.25686004 1.94246903 -Cu 4.18755450 0.73933782 10.65092816 -Cu 0.71251765 -0.24455812 6.29669859 -Cu 2.01725428 -0.05797971 11.15083861 -Cu 1.10717096 2.03363577 6.79660905 -Cu 3.37360476 1.77598331 2.44237948 -14 -Lattice="5.23502 0.0 0.0 -2.6175099999999984 4.533660309319612 0.0 0.0 0.0 6.96637" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=85 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="159 P31c P 3 -2c @ 0.01" pbc="T T T" -Cu -1.30395187 2.64559027 0.86294794 -Cu 0.32561432 4.34012062 0.86294794 -Cu 0.97833755 2.08160973 0.86294794 -Cu 2.94312432 0.19353969 4.34613294 -Cu 3.59584755 2.45205058 4.34613294 -Cu 1.31355813 1.88807004 4.34613294 -Cu 2.23635003 3.07034936 2.55450240 -Cu -1.07668447 1.06174970 2.55450240 -Cu -1.15966556 4.93522156 2.55450240 -Cu 1.54082553 3.47191061 6.03768740 -Cu 1.45784444 -0.40156125 6.03768740 -Cu 4.85386003 1.46331095 6.03768740 -Cu 0.00000000 0.00000000 0.80534302 -Cu 0.00000000 0.00000000 4.28852802 -12 -Lattice="2.39487 0.0 0.0 0.0 6.67576 0.0 0.0 0.0 8.41446" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=86 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="31 Pmn2_1 P 2ac -2 @ 0.01" pbc="T T T" -Cu 1.71846747 0.40548767 3.04193668 -Cu 0.52103247 6.27027233 1.16529332 -Cu 0.52103247 6.27027233 7.24916668 -Cu 1.71846747 0.40548767 5.37252332 -Cu 2.21590089 1.78297533 7.14627298 -Cu 1.01846589 4.89278467 5.47541702 -Cu 1.01846589 4.89278467 2.93904298 -Cu 2.21590089 1.78297533 1.26818702 -Cu -0.18055883 4.07994814 7.26415367 -Cu 1.01687617 2.59581186 5.35753633 -Cu 1.01687617 2.59581186 3.05692367 -Cu -0.18055883 4.07994814 1.15030633 +Lattice="2.74318 0.0 0.0 -0.2254438785468424 4.371650844844058 0.0 -0.0488067855164659 -2.14371921790682 5.947801691622252" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=81 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Cu 1.93026785 -0.79865088 5.51039262 +Cu 0.53866149 3.02658251 0.43740907 +Cu 0.67300722 1.25795434 1.96071067 +Cu 1.79592211 0.96997728 3.98709102 +Cu 1.81905253 3.79695272 2.18607109 +Cu 0.64987680 -1.56902109 3.76173060 +22 +Lattice="6.71668 0.0 0.0 2.4107273334739343 6.269145392000544 0.0 2.4107273334739343 1.6558042828429045 6.046527608715663" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Cu 3.25495588 5.14846909 2.58524186 +Cu 5.97368229 2.80779664 0.46512914 +Cu 4.76476541 1.65508154 4.28283351 +Cu 7.29390905 2.83662645 5.30598640 +Cu 5.26552546 6.64677059 4.18279008 +Cu 8.09377808 4.70222959 1.33448255 +Cu 4.40000548 1.48517366 1.49656335 +Cu 2.96545065 2.38732524 3.05160146 +Cu 3.29260617 3.44797444 1.03716330 +Cu 6.37590904 2.77531990 3.08318852 +Cu 4.87881843 4.28240959 3.96469001 +Cu 5.74815970 4.62067685 1.86243753 +Cu 8.20855669 4.06834957 3.59250689 +Cu 6.74346060 5.10285341 5.03235563 +Cu 7.18318793 6.03232796 2.97503065 +Cu 1.27713655 2.40969533 1.48992487 +Cu 2.70752193 1.52342720 -0.07797481 +Cu 2.39369505 0.44783958 1.93060850 +Cu 9.75704644 7.08759413 3.80320963 +Cu 10.11731043 5.40159470 5.32551910 +Cu 8.67295439 7.11848708 5.83141090 +Cu 0.67500511 0.46362620 0.35373456 +24 +Lattice="6.13702 0.0 0.0 -3.0685099999999985 5.314815223533175 0.0 0.0 0.0 8.54891" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=83 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="172 P6_4 P 64 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Cu -0.74794778 4.14306695 6.15023033 +Cu -0.14551734 2.59553997 0.45095671 +Cu 0.89346511 3.89102353 3.30059395 +Cu 3.81645778 1.17174828 6.15023033 +Cu 3.21402734 2.71927525 0.45095671 +Cu 2.17504489 1.42379170 3.30059395 +Cu -0.40333784 2.44885426 4.53682789 +Cu 1.14940892 3.74108727 7.38646512 +Cu -0.74607108 4.43968891 1.68719151 +Cu 3.47184784 2.86596096 4.53682789 +Cu 1.91910108 1.57372795 7.38646512 +Cu 3.81458108 0.87512631 1.68719151 +Cu 3.30947579 3.83753682 2.45848015 +Cu 1.15887773 0.94732170 5.30811653 +Cu 4.73717648 0.52995670 8.15775291 +Cu -0.24096579 1.47727840 2.45848015 +Cu 1.90963227 4.36749352 5.30811653 +Cu -1.66866648 4.78485852 8.15775291 +Cu 4.28450559 0.76308576 3.93583011 +Cu 3.33391556 3.32894780 6.78546649 +Cu 1.58710886 1.22278166 1.08619373 +Cu -1.21599559 4.55172947 3.93583011 +Cu -0.26540556 1.98586742 6.78546649 +Cu 1.48140114 4.09203356 1.08619373 20 -Lattice="4.18345 0.0 0.0 0.3868632218057817 4.165524066682853 0.0 0.8646691357294802 0.7880860500794955 14.007166628086742" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=87 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="9 Cc C -2yc @ 0.01" pbc="T T T" -Cu 1.55274060 0.66047182 5.34826259 -Cu 3.51872210 3.96181529 12.35184590 -Cu 1.11453811 1.28609321 1.62791150 -Cu 4.10114009 3.46763635 8.63149482 -Cu 2.15847223 2.32252229 9.08959920 -Cu 3.97813323 -0.54235632 2.08601589 -Cu 3.20626300 1.67987790 2.49945142 -Cu 4.29980580 1.34845909 9.50303473 -Cu 2.65010123 0.89302924 7.35616331 -Cu 3.85176110 5.03296810 14.35974662 -Cu 0.67492135 2.29346442 3.98710216 -Cu 5.06354133 2.93674700 10.99068548 -Cu 1.74018233 3.51907296 13.74776791 -Cu 1.33428871 3.09601956 6.74418460 -Cu 3.74661367 0.29435318 4.25396670 -Cu 2.97018676 2.01462033 11.25755001 -Cu 3.51359633 2.40370714 5.85209897 -Cu 5.04895401 1.58753962 12.85568228 -Cu 2.57728880 4.28272692 10.21749128 -Cu 2.17208161 3.85892040 3.21390796 +Lattice="4.36921 0.0 0.0 -2.184604999999999 3.783846854469007 0.0 0.0 0.0 14.42815" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=84 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Cu -0.88467851 0.99025391 4.54139872 +Cu -0.88468070 4.05487397 4.54139872 +Cu 1.76935921 2.52256583 4.54139872 +Cu 0.87157700 3.58562247 11.23948268 +Cu 0.48484665 1.23622780 11.23948268 +Cu -1.35642365 2.74584344 11.23948268 +Cu 2.70924619 2.53303271 13.81437361 +Cu 3.02365214 0.17105447 13.81437361 +Cu 0.82091601 1.07976005 13.81437361 +Cu 0.88329588 0.99162253 7.48329129 +Cu -1.76748264 2.52307892 7.48329129 +Cu 0.88418676 4.05299226 7.48329129 +Cu -0.67578593 1.14308613 1.36018066 +Cu -0.85677040 3.79755157 1.36018066 +Cu 1.53255633 2.62705601 1.36018066 +Cu 3.52624805 1.49607969 9.37817919 +Cu 1.71712400 -0.01801338 9.37817919 +Cu 1.31044296 2.30578054 9.37817919 +Cu -0.00000022 2.52256470 3.07197100 +Cu -0.00000022 2.52256470 6.01085242 +24 +Lattice="4.65612 0.0 0.0 -0.775455721024847 5.796197123142883 0.0 0.0 0.0 9.87549" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=85 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="4 P2_1 P 2yb @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Cu 4.16292170 2.82304013 0.13258339 +Cu -0.28225742 2.97315700 5.07032839 +Cu 4.71208238 1.32804555 7.86582976 +Cu -0.83141810 4.46815157 2.92808476 +Cu 1.62877058 0.51147672 2.64064974 +Cu 2.25189370 5.28472040 7.57839474 +Cu 1.83637980 2.92877204 6.33443851 +Cu 2.04428448 2.86742509 1.39669351 +Cu 2.34414834 3.06544463 3.99126915 +Cu 1.53651594 2.73075250 8.92901415 +Cu 0.07191647 5.18108903 8.81622322 +Cu 3.80874781 0.61510809 3.87847822 +Cu 2.94557451 4.75571946 0.43229562 +Cu 0.93508977 1.04047766 5.37004062 +Cu 0.90717360 4.82270379 4.39618893 +Cu 2.97349068 0.97349333 9.33393393 +Cu 0.93089658 1.05677831 0.51800204 +Cu 2.94976770 4.73941881 5.45574704 +Cu 0.57282521 4.61206767 1.11219250 +Cu 3.30783907 1.18412945 6.04993750 +Cu 0.28452196 4.60547276 6.59960925 +Cu 3.59614231 1.19072437 1.66186425 +Cu 3.48429549 3.36610149 7.87862642 +Cu 0.39636879 2.43009564 2.94088142 +6 +Lattice="4.4778 0.0 0.0 -1.4926007709544582 4.362429328097609 0.0 -1.4926007709544582 -2.1812147704901634 3.7779745588928604" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=86 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Cu 3.12981714 1.92592813 0.27791196 +Cu 0.14461700 1.45892980 1.97111591 +Cu 1.63721669 3.15878661 1.52894630 +Cu -0.60168330 -0.49242938 3.58569681 +Cu 2.38351677 1.17030449 2.41158241 +Cu 0.89091736 -0.67787532 1.55866990 +24 +Lattice="4.69883 0.0 0.0 -2.349414999999999 4.069306148064435 0.0 0.0 0.0 15.70671" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=87 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Cu -0.03632360 2.95928122 1.47516949 +Cu -0.19523592 2.55820838 6.71073897 +Cu 0.23155952 2.62112270 11.94630844 +Cu 0.98289868 0.62009023 11.09700737 +Cu 3.67036654 0.54117051 0.62586684 +Cu 2.39497908 2.90804581 5.86143789 +Cu 2.10478169 0.72590399 5.19516868 +Cu 3.01778762 1.45984283 10.43073815 +Cu 1.92567498 1.88355974 15.66630763 +Cu 0.92888022 0.89407295 1.78093201 +Cu 3.46009977 0.35739780 7.01650306 +Cu 2.65926431 2.81783580 12.25207254 +Cu 2.84292066 0.59543430 3.02075373 +Cu 2.76170867 2.16432396 8.25632478 +Cu 1.44361637 1.30954748 13.49189426 +Cu 0.29278151 1.96615485 9.36416773 +Cu 0.50028420 3.33978495 14.59973720 +Cu -0.79306571 2.83267249 4.12859668 +Cu 2.14846742 3.10647454 2.67020824 +Cu 0.93431042 0.30739010 7.90577772 +Cu 3.96546716 0.65544151 13.14134876 +Cu 1.80594879 3.66196372 9.71696871 +Cu -1.72491277 3.80232141 14.95253975 +Cu -0.08103532 0.67432676 4.48139923 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.narrow_odd.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.narrow_odd.xyz index 11f8ffdb..ee01ecb4 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.narrow_odd.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.narrow_odd.xyz @@ -1,48 +1,32 @@ -23 -Lattice="3.87402 0.0 0.0 -1.1802015873978993 8.179201226354776 0.0 0.0 0.0 9.23224" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=88 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="3 P2 P 2y @ 0.01" pbc="T T T" -Cu 0.37840023 4.70965441 6.06109020 -Cu 2.31541818 3.46954682 6.06109020 -Cu -0.21170390 7.55917197 3.22392129 -Cu 2.90552231 0.62002926 3.22392129 -Cu 0.37831379 3.42502334 7.96888274 -Cu 2.31550462 4.75417789 7.96888274 -Cu 1.49180458 1.58403237 7.08888778 -Cu 1.20201384 6.59516886 7.08888778 -Cu 2.26955374 2.72945180 3.88393967 -Cu 0.42426467 5.44974943 3.88393967 -Cu -0.73499428 7.11888802 8.21299609 -Cu 3.42881270 1.06031320 8.21299609 -Cu 2.69417507 5.78584671 0.80146368 -Cu -0.00035665 2.39335451 0.80146368 -Cu 2.36126859 4.77767428 2.84171209 -Cu 0.33254982 3.40152695 2.84171209 -Cu 1.93652546 1.22650149 1.22812704 -Cu 0.75729295 6.95269974 1.22812704 -Cu -0.21418079 7.55525904 5.55178629 -Cu 2.90799920 0.62394219 5.55178629 -Cu 2.36123714 5.71231733 5.09603584 -Cu 0.33258128 2.46688390 5.09603584 -Cu 0.00000000 0.00000000 10.21352094 -21 -Lattice="6.74223 0.0 0.0 -0.9360273972734687 6.676939275180916 0.0 -2.903104744415723 -3.3384735969859105 5.995093538993272" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=89 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="42 Fmm2 F 2 -2 @ 0.01" pbc="T T T" -Cu 2.29666801 -0.46203293 4.16286586 -Cu 4.44555788 0.46202743 4.16286586 -Cu -0.77640632 2.21028315 4.16286586 -Cu -0.15962595 4.46665129 4.16286586 -Cu 3.64405205 1.16326158 0.69344588 -Cu 2.16214976 5.51367678 0.69344588 -Cu 0.64609104 3.77025983 0.69344588 -Cu 5.16011077 2.90667853 0.69344588 -Cu 1.28041340 3.22531933 2.86850778 -Cu 4.52578591 3.45161616 2.86850778 -Cu 3.01632535 1.71578688 2.86850778 -Cu 2.78987396 4.96114860 2.86850778 -Cu 3.73041855 -1.71042780 5.47025787 -Cu 3.01180459 1.71041991 5.47025787 -Cu -2.21176028 3.45683414 5.47025787 -Cu 1.27572602 3.22009725 5.47025787 -Cu -0.11322449 1.62242716 1.98624343 -Cu -0.82280519 5.05450949 1.98624343 -Cu 1.62243484 0.11311439 1.98624343 -Cu 5.11979288 -0.11311701 1.98624343 -Cu -0.00000230 -0.00000265 4.00682316 +11 +Lattice="3.59532 0.0 0.0 -1.7438602178191682 3.79219285695067 0.0 -0.3518289039606815 -1.4032808613357275 9.921760482341162" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=88 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Cu 0.93425927 1.70881861 9.83859133 +Cu -0.42951986 2.63122328 6.32572555 +Cu 1.36927084 1.14726040 2.40245211 +Cu 0.83060428 -0.58864577 9.86928330 +Cu 1.42127184 0.28360566 4.53570998 +Cu 1.36814763 2.55796301 4.89289634 +Cu 3.06642892 -0.36450219 2.76417171 +Cu -0.42779816 2.01344601 1.25745416 +Cu -0.48332756 -1.05978190 7.75684822 +Cu -0.42950413 1.75646699 3.70294190 +Cu -0.86339050 1.06250466 8.55770395 +17 +Lattice="3.98393 0.0 0.0 1.9919661892706193 6.95016734337402 0.0 1.9919661892706193 0.20181292910210516 6.947236691127625" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=89 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="23 I222 I 2 2 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Cu 4.78431470 1.89408362 0.53173038 +Cu 3.18354573 0.58650492 1.87784502 +Cu 4.78431665 5.25789665 6.41550631 +Cu 3.18354768 6.56547535 5.06939167 +Cu 2.96993879 1.14145302 5.10908957 +Cu 4.99792330 5.14007976 0.99261840 +Cu 2.96993908 6.01052725 1.83814712 +Cu 4.99792359 2.01190052 5.95461829 +Cu 5.16872759 6.07952043 4.01426273 +Cu 6.78306583 4.18910189 5.96039422 +Cu 1.18479655 1.07245984 2.93297397 +Cu 2.79913479 2.96287839 0.98684247 +Cu 3.00100638 2.45414016 3.22075699 +Cu 4.96685553 3.29066010 2.35958379 +Cu 3.00100685 4.69784011 3.72647970 +Cu 4.96685600 3.86132017 4.58765291 +Cu 1.99196500 0.00000000 0.00000000 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.wide_even.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.wide_even.xyz index 8d65d4f3..409ed6d6 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.wide_even.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_29_1.wide_even.xyz @@ -1,198 +1,148 @@ -16 -Lattice="4.99622 0.0 0.0 0.0 6.12404 0.0 -1.1244175500676619 0.0 7.15020889621414" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=90 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" pbc="T T T" -Cu 3.96627754 2.65734466 1.61620176 -Cu 1.46816754 3.46669534 1.61620176 -Cu 1.48060764 5.52066467 2.65114945 -Cu 3.97871764 0.60337533 2.65114945 -Cu -0.39911703 2.40959356 4.02207259 -Cu 2.09899297 3.71444644 4.02207259 -Cu 1.56730163 1.68783503 3.07216090 -Cu 4.06541163 4.43620497 3.07216090 -Cu 3.79488741 4.26625184 6.36916798 -Cu 1.29677741 1.85778816 6.36916798 -Cu 1.60548035 6.06846250 0.20524460 -Cu 4.10359035 0.05557750 0.20524460 -Cu -0.97222897 2.00586929 6.72719396 -Cu 1.52588103 4.11817071 6.72719396 -Cu 0.38720032 4.99358692 4.87277155 -Cu 2.88531032 1.13045308 4.87277155 14 -Lattice="4.06626 0.0 0.0 -0.7627603537115676 5.790881578206017 0.0 -0.16152014559355105 -0.8911926224438436 6.908150129026518" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 3.13228237 3.17265028 0.02593665 -Cu 3.69224602 -1.23774879 4.73225969 -Cu -0.28503398 0.73729895 3.55703137 -Cu 0.91066928 5.61768283 4.44170013 -Cu 2.70928046 4.65317161 2.25982792 -Cu 2.41053760 2.44735324 2.85844538 -Cu 0.47652161 3.79137477 6.18819032 -Cu 0.37734853 3.06227514 3.85208054 -Cu 0.57026928 1.51694745 5.54461600 -Cu 1.84883708 1.28437830 0.30356622 -Cu 0.65574479 5.78966388 2.16152287 -Cu 0.78623962 3.55279605 1.64251977 -Cu 2.67391662 5.42565583 0.08587660 -Cu -0.17295414 1.47857702 1.38269595 +Lattice="3.81447 0.0 0.0 0.9378948225856927 5.557424045532872 0.0 1.1288523879979924 -0.14376014478504476 8.067314748990684" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=90 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Cu 1.38676514 -0.11456569 1.07860724 +Cu 4.47394994 3.66675522 1.04891065 +Cu 3.41952870 3.74847387 7.36825208 +Cu 1.55861269 3.16873942 6.13614804 +Cu 2.52556946 3.52032844 2.41557508 +Cu 4.47545171 4.42138218 3.85976883 +Cu 1.63798089 0.06001397 3.35874018 +Cu 2.48344604 2.00410071 4.38163293 +Cu 5.24096169 5.29986406 7.69850051 +Cu 2.83865226 2.09983232 0.63397477 +Cu 3.87320430 1.42516060 6.12042000 +Cu 3.54521325 1.07234453 2.56656536 +Cu 2.41377477 5.24098528 5.62190271 +Cu 2.06027008 1.41390644 7.53573841 +16 +Lattice="5.15327 0.0 0.0 0.8532112314675228 5.521588583813328 0.0 1.0711251594700701 1.0398265046579518 8.269566262257111" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Cu 4.08946836 4.49481403 5.16477828 +Cu 2.98813803 2.06660106 3.10478798 +Cu 1.15418448 3.83471572 2.27628081 +Cu 5.92342191 2.72669937 5.99328545 +Cu 5.05296222 2.73909200 3.86440966 +Cu 2.02464417 3.82232308 4.40515660 +Cu 3.62668271 2.15121828 7.87824046 +Cu 3.45092368 4.41019681 0.39132580 +Cu 5.52761192 3.44787555 8.14111674 +Cu 1.54999447 3.11353954 0.12844952 +Cu 3.45848535 4.38105859 2.69446533 +Cu 3.61912104 2.18035650 5.57510093 +Cu 4.32904385 0.33435693 0.85822055 +Cu 2.74856254 6.22705816 7.41134571 +Cu 1.46868224 0.52709835 1.55087859 +Cu 5.60892415 6.03431674 6.71868767 +16 +Lattice="6.20152 0.0 0.0 0.0 6.60836 0.0 0.0 -3.304179999999999 5.723007637352934" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Cu 1.60842747 -0.98637240 4.72783384 +Cu 1.60842747 -0.29705768 2.50486659 +Cu 1.60842747 1.28343107 4.21331428 +Cu 3.82088484 1.79596986 3.73206027 +Cu 3.82088484 -0.82586393 5.41233302 +Cu 3.82088484 -0.97010593 2.30162198 +Cu 0.87994732 3.42974809 3.82258108 +Cu 0.87994732 1.58303363 1.05895844 +Cu 0.87994732 4.89975828 0.84146812 +Cu 3.04320865 5.29076866 0.16516829 +Cu 3.04320865 3.81993573 4.49935592 +Cu 3.04320865 0.80183560 1.05848343 +Cu 5.11612687 -1.98677535 3.90745271 +Cu 5.11612687 0.91361403 2.04868393 +Cu 5.11612687 1.07316033 5.48987920 +Cu 2.14778296 3.30418033 1.90766902 +12 +Lattice="2.45209 0.0 0.0 -0.7032759275674557 7.15077979300888 0.0 -1.1889493834640958 -1.073317887879612 7.302558210703835" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=93 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Cu 1.89338950 1.99693440 0.45461492 +Cu 1.21815924 5.64066317 0.21536705 +Cu 0.66903029 3.67077799 1.53267990 +Cu -0.03635206 6.57252082 6.01567292 +Cu -0.03637606 7.30995122 3.83711388 +Cu -1.26241303 5.89514244 2.50104805 +Cu -0.03636853 4.30801321 3.62700978 +Cu -1.26239929 4.68667457 5.53576340 +Cu 0.37775407 2.29073248 4.65123009 +Cu 1.60379401 2.66939412 6.55997202 +Cu -0.84827888 1.94777080 2.73574716 +Cu -0.02729306 7.33967282 1.18868706 10 -Lattice="4.123 0.0 0.0 0.0 5.35425 0.0 0.0 -2.238397609718405 5.523163548267146" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="3 P2 P 2y @ 0.01" pbc="T T T" -Cu 0.04800203 2.00529091 5.25366410 -Cu 0.04800203 1.11056148 0.26949945 -Cu -0.39955003 3.33170617 3.45556562 -Cu -0.39955003 -0.21585378 2.06759793 -Cu 0.73211080 0.09970106 4.01572542 -Cu 0.73211080 3.01615133 1.50743813 -Cu 2.78163844 1.01493909 3.75945781 -Cu 2.78163844 2.10091330 1.76370574 -Cu 1.66997662 5.07518747 1.10898220 -Cu 1.66997662 -1.95933508 4.41418135 -18 -Lattice="5.93398 0.0 0.0 -2.9669899999999987 5.1389774255487835 0.0 0.0 0.0 6.5202" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=93 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="174 P-6 P -6 @ 0.01" pbc="T T T" -Cu 2.15091287 0.67320604 2.99019893 -Cu 4.27551033 1.52614165 2.99019893 -Cu 2.47454769 2.93962921 2.99019893 -Cu -1.95350508 4.20643957 1.82527848 -Cu 0.30085902 1.34397261 1.82527848 -Cu 1.65264607 4.72754267 1.82527848 -Cu 2.47454710 2.93962921 7.18055803 -Cu 2.15091317 0.67320553 7.18055803 -Cu 4.27551062 1.52614217 7.18055803 -Cu 2.66122388 3.84781140 5.08537848 -Cu -1.69592436 5.51975921 5.08537848 -Cu -0.96529952 0.91038424 5.08537848 -Cu 0.52367819 2.21183387 6.23538397 -Cu 0.78964659 4.48657910 6.23538397 -Cu -1.31332477 3.57954188 6.23538397 -Cu 0.52367789 2.21183438 3.93537299 -Cu 3.75663629 -0.65239884 3.93537299 -Cu 4.62065582 3.57954188 3.93537299 -24 -Lattice="7.00424 0.0 0.0 -0.5117940714029451 6.985516788762075 0.0 -0.5117940714029451 -0.5506624340800198 6.963778836936873" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=94 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Cu 5.88944261 1.07799569 6.59866582 -Cu 6.04546045 6.34814884 1.59480842 -Cu 0.64477733 6.10890366 6.45411170 -Cu 5.98598141 1.76166814 1.89340620 -Cu 1.30657827 6.09775207 1.90544170 -Cu 1.31956823 1.40675848 6.22898109 -Cu 1.93765687 4.12396426 6.46539163 -Cu 5.96224057 2.37967406 4.62079247 -Cu 3.97135739 6.26918271 2.73652205 -Cu 1.16964111 5.05178383 4.47937622 -Cu 3.97087227 1.46370215 5.38916886 -Cu 4.95281506 4.34438349 1.88397098 -Cu 3.67160540 6.15084819 5.47701693 -Cu 4.69352673 4.02531773 6.56345626 -Cu 5.86612500 5.13588855 4.53018326 -Cu 3.92802834 2.47823197 1.00329112 -Cu 0.51564289 3.97633518 2.54960865 -Cu 2.18458953 0.67707898 4.16494490 -Cu -0.14949416 3.16567547 6.58964494 -Cu 6.31362170 0.31267281 3.67528052 -Cu 3.16813664 6.56265765 0.60141910 -Cu 4.03711549 1.51647115 3.09065945 -Cu 2.65859442 4.24271812 1.75538619 -Cu 1.21742871 2.75491517 4.36789100 -24 -Lattice="5.0542 0.0 0.0 -1.0602247091768013 6.411277274346429 0.0 -2.335902968314073 -2.418904864820737 8.429949842790766" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=95 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" pbc="T T T" -Cu 0.83784267 4.49505454 5.70783895 -Cu 0.82022965 -0.50268213 2.72211089 -Cu 1.02946635 3.03243958 8.51516736 -Cu 0.62860597 0.95993283 -0.08521752 -Cu 1.52632407 3.63827154 0.95607770 -Cu 0.13174825 0.35410087 7.47387214 -Cu -1.88622799 2.69367490 3.16048767 -Cu 3.54430031 1.29869751 5.26946217 -Cu -1.01008807 4.46446230 4.33863133 -Cu 2.66816039 -0.47208989 4.09131852 -Cu -0.76311906 3.65181150 1.17866126 -Cu 2.42119139 0.34056091 7.25128859 -Cu 0.80636536 0.16380435 5.28306137 -Cu 0.85170696 3.82856806 3.14688847 -Cu 1.61790181 1.54589526 1.90717752 -Cu 0.04017051 2.44647715 6.52277232 -Cu 1.63053091 2.50833778 4.86175102 -Cu 0.02754141 1.48403463 3.56819882 -Cu -1.13339251 -0.85588304 5.98191180 -Cu 2.79146483 4.84825545 2.44803805 -Cu 3.60631326 1.49807466 0.74947986 -Cu -1.94824094 2.49429775 7.68046998 -Cu 0.31316889 -1.97840441 7.37424446 -Cu 1.34490344 5.97077682 1.05570538 -18 -Lattice="4.78157 0.0 0.0 -0.6208999445693558 5.537951903125719 0.0 -0.8639516577003392 -1.4450206862174353 6.287173312837854" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=96 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" pbc="T T T" -Cu 2.90450386 3.84452831 2.89073918 -Cu 0.84868119 4.80323949 0.02944472 -Cu 3.79976475 -1.07975337 5.08452131 -Cu 0.11987785 0.14996593 2.90372534 -Cu 1.26036250 1.65485530 7.14956853 -Cu 0.41180100 0.78441822 5.08818107 -Cu 3.49992335 4.94311847 0.87669099 -Cu 1.10075128 4.57655383 4.10666404 -Cu 1.37704016 5.19794346 6.29839780 -Cu -0.12404604 -0.18117930 7.16374988 -Cu 0.25326393 3.70465559 2.04350422 -Cu 1.78850532 2.62623335 5.10068751 -Cu 3.09835025 0.88042220 4.11918180 -Cu -0.28960856 2.74459002 4.12283150 -Cu 3.63417381 1.84597020 2.04360922 -Cu 1.51219020 2.00480141 2.90896192 -Cu 2.24976453 0.00993516 2.05779245 -Cu -0.52736415 2.95985594 0.01647114 -20 -Lattice="6.90806 0.0 0.0 -2.4719810743347375 6.450628072655474 0.0 -2.4719810743347375 -3.050679009701698 5.683657283078945" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="120 I-4c2 I -4 -2c @ 0.01" pbc="T T T" -Cu 2.41358966 -1.38281105 4.31959374 -Cu 0.87645041 -0.87974069 2.68156826 -Cu -0.19082627 -1.23790379 5.19061081 -Cu 0.82898190 0.79904563 4.85919960 -Cu 2.15492412 2.99170960 1.47776510 -Cu -1.33686512 1.19636673 5.52339690 -Cu 3.55962852 -1.07881247 2.34878217 -Cu -0.44949181 3.69063332 2.01737096 -Cu -0.66101218 0.79094298 3.04894623 -Cu 4.19817620 1.52721331 0.82628896 -Cu 2.93920305 0.87157609 3.94725281 -Cu -2.54817137 3.61016669 3.54482600 -Cu -0.97510520 5.08486496 0.20711759 -Cu 4.51226922 -2.76670867 3.66811760 -Cu 0.23790272 1.69419127 1.10542417 -Cu 0.15312896 2.78755151 6.38665464 -Cu 2.21803946 0.61530023 1.56130350 -Cu -0.25394161 2.78464883 4.12235379 -Cu -2.25283434 -0.59137180 4.40313214 -Cu 4.21693219 3.99132086 1.28052514 +Lattice="5.14447 0.0 0.0 -0.8414259537815135 5.077999801290156 0.0 0.0 0.0 5.15483" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=94 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="3 P2 P 2y @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Cu 1.77480853 3.77730874 5.33711716 +Cu 2.52823551 1.30069106 5.33711716 +Cu 3.15397081 5.12385160 4.08228256 +Cu 1.14907324 -0.04585180 4.08228256 +Cu 3.28946231 3.64983419 1.92241498 +Cu 1.01358173 1.42816561 1.92241498 +Cu 0.95514188 3.69109040 2.32951459 +Cu 3.34790216 1.38690940 2.32951459 +Cu 3.62311618 2.87229086 4.06383137 +Cu 0.67992786 2.20570894 4.06383137 +14 +Lattice="4.24439 0.0 0.0 -2.122194999999999 3.6757495635686337 0.0 0.0 0.0 10.91735" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=95 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="147 P-3 -P 3 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Cu -1.31720357 2.61874073 6.87658439 +Cu 0.80430278 3.50711095 6.87658439 +Cu 0.51290079 1.22564745 6.87658439 +Cu 3.43939857 1.05700884 4.04076561 +Cu 1.31789222 0.16863861 4.04076561 +Cu 1.60929421 2.45010212 4.04076561 +Cu -0.51350816 1.22476380 1.76548834 +Cu -0.80476436 3.50807878 1.76548834 +Cu 1.31827252 2.61865655 1.76548834 +Cu 2.63570316 2.45098577 9.15186166 +Cu 2.92695936 0.16767079 9.15186166 +Cu 0.80392248 1.05709301 9.15186166 +Cu -0.00000021 2.45049983 10.80564040 +Cu 2.12219521 1.22524973 0.11170960 +8 +Lattice="4.58167 0.0 0.0 -0.9764271370856055 4.476414864024871 0.0 -0.9764271370856055 -1.2123712926662384 4.309111959972913" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=96 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Cu 2.84446093 2.67677564 1.12365179 +Cu 2.00908171 0.17447187 3.52871498 +Cu -0.25770372 2.85513135 2.88105761 +Cu -1.10261770 0.43639661 1.62269608 +Cu 0.66135670 1.82862784 -0.50801371 +Cu 1.64567291 -0.76957808 0.85957002 +Cu 2.07641058 2.57815508 3.40361844 +Cu 1.04258043 1.29450989 1.70898088 10 -Lattice="4.64981 0.0 0.0 0.0 5.4687 0.0 0.0 0.0 5.4687" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=98 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="83 P4/m -P 4 @ 0.01" pbc="T T T" -Cu 1.16485366 3.64898133 4.67318298 -Cu 1.16485366 1.81971867 0.79551702 -Cu 3.48975866 0.79551702 3.64898133 -Cu 3.48975866 4.67318298 1.81971867 -Cu 3.48495634 1.81971867 0.79551702 -Cu 3.48495634 3.64898133 4.67318298 -Cu 1.16005134 4.67318298 1.81971867 -Cu 1.16005134 0.79551702 3.64898133 -Cu 0.00000000 0.00000000 0.00000000 -Cu 2.32490500 0.00000000 0.00000000 -24 -Lattice="6.51497 0.0 0.0 -1.625769459977155 6.308859466171805 0.0 -1.625769459977155 -2.097838074635812 5.949855727369689" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=99 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="148 R-3 -R 3 @ 0.01" pbc="T T T" -Cu 3.36502266 0.34900438 0.86662267 -Cu -0.50175695 -0.29519869 3.44344509 -Cu -0.16064938 3.43355925 0.61731598 -Cu -2.55044781 3.72361898 4.37586721 -Cu 4.24226497 4.63912916 0.00218419 -Cu 3.43373324 -1.74891078 4.96680212 -Cu 0.46508170 1.43507053 -0.33371848 -Cu 1.27361180 -0.58356647 0.65150563 -Cu -0.88292625 0.25274914 1.24243935 -Cu -1.36793605 1.64383700 4.32669582 -Cu 1.93319160 4.38456185 0.57631017 -Cu 3.76343416 -0.44280365 2.98901891 -Cu 3.24230284 0.54282928 5.00100963 -Cu -0.28344003 3.62735497 4.75176243 -Cu 3.58332899 4.27163938 2.17488825 -Cu 1.07529208 1.80286193 4.41283307 -Cu 1.47749345 3.66587567 2.87367857 -Cu 3.18120125 1.93020554 3.16763715 -Cu 2.00632094 2.17353076 1.20543244 -Cu 1.60410329 0.31043969 2.74465060 -Cu -0.09967533 2.04618152 2.45068013 -Cu -0.68185108 4.41911567 2.62934477 -Cu 4.44946214 2.33258727 1.29161967 -Cu 1.14845742 -0.40817399 5.04196367 +Lattice="3.67062 0.0 0.0 -1.7930011933698844 5.4253874000548725 0.0 -0.7949602153055234 -0.96391714809874 6.442379858723218" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Cu 1.78767326 2.43102202 1.92990637 +Cu -0.70501466 2.03044824 4.51247349 +Cu 1.13839688 3.83911954 0.11756570 +Cu -0.05573828 0.62235071 6.32481416 +Cu -1.49190548 3.88936415 5.61484006 +Cu 2.57456407 0.57210610 0.82753980 +Cu -0.66279562 4.32401520 1.46322553 +Cu 1.74545421 0.13745505 4.97915433 +Cu 0.70012386 3.71761039 3.82759311 +Cu 0.38253473 0.74385986 2.61478675 +14 +Lattice="3.6456 0.0 0.0 -0.27195536072572674 5.804953094054468 0.0 0.0 0.0 9.61201" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=98 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Cu 0.13955332 2.63632525 0.72197730 +Cu 1.96235332 2.63632525 8.89003270 +Cu 1.96225766 1.80597489 1.85257940 +Cu 3.78505766 1.80597489 7.75943060 +Cu 3.00234914 1.04806106 4.10452147 +Cu 1.17954914 1.04806106 5.50748853 +Cu 2.73630859 4.17596890 7.36671944 +Cu 0.91350859 4.17596890 2.24529056 +Cu 3.77649013 0.40431034 2.03658883 +Cu 1.95369013 0.40431034 7.57542117 +Cu 1.58238688 2.85465708 4.00502948 +Cu -0.24041312 2.85465708 5.60698052 +Cu 2.56776772 4.58764863 0.70130763 +Cu 0.74496772 4.58764863 8.91070237 +14 +Lattice="3.79242 0.0 0.0 0.0 7.42693 0.0 0.0 -3.713464999999998 6.431910052128762" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=99 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Cu 2.93016249 4.05214675 0.03692495 +Cu 2.93016249 1.71936957 2.90418555 +Cu 2.93016249 5.36887868 3.49079955 +Cu 1.63778957 5.31851407 1.58887796 +Cu 1.63778957 2.43021590 1.03150278 +Cu 1.63778957 3.39166392 3.81152996 +Cu -0.19213310 6.20079844 0.51046533 +Cu -0.19213310 1.05514172 0.80662841 +Cu -0.19213310 3.88445484 5.11481631 +Cu 1.38845881 0.12921856 2.27225039 +Cu 1.38845881 -1.81024697 5.18387831 +Cu 1.38845881 1.68102953 5.40769077 +Cu 0.08645845 3.71346537 2.14396980 +Cu 1.72039606 0.00000000 0.00000000 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.narrow_even.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.narrow_even.xyz index b855ab99..db3754a2 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.narrow_even.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.narrow_even.xyz @@ -1,142 +1,128 @@ 10 -Lattice="6.41286 0.0 0.0 -1.4858467558096715 6.238351769325763 0.0 -2.4635052515454 -3.1191741493374168 5.126979406055132" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=20 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="22 F222 F 2 2 @ 0.01" pbc="T T T" -Li 0.23708787 1.88895052 3.86512723 -Li 0.68089281 2.45087541 1.26185217 -Li 4.24612110 3.78747721 1.26185217 -Li -0.23708580 -1.88894790 3.86512723 -Li -1.87721537 0.23565120 3.57232954 -Li 1.79932236 4.89070986 1.55464986 -Li 3.12769171 1.34764296 1.55464986 -Li 1.87721728 -0.23564879 3.57232954 -Li 5.29239843 0.88493390 0.00000000 -Li -2.82889044 2.23424372 5.12697941 -22 -Lattice="7.64109 0.0 0.0 -1.232282632449285 7.541069944103678 0.0 -1.232282632449285 -1.4499935774720767 7.400355027101983" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=21 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 4.32026617 5.13987902 2.28708564 -Li 4.37586761 1.26520121 5.43735831 -Li 0.54294154 4.46628931 5.48372968 -Li 2.83289557 5.61615954 6.33424730 -Li 5.08578277 5.50432202 4.85041100 -Li 4.61208487 3.62412792 6.72930933 -Li 1.57963877 2.57896705 0.66426919 -Li 2.29045980 0.27214634 2.06574768 -Li -0.10079966 1.58411849 2.65856940 -Li 2.02207253 3.09562878 7.27903287 -Li 2.72900702 6.66350121 3.84789378 -Li 6.13616915 3.05160050 4.43747414 -Li -0.56840711 3.73992347 7.83460342 -Li 3.78263608 7.68030229 1.54781978 -Li 6.96974123 0.56297597 5.17657128 -Li 6.31423811 6.73305467 1.40665282 -Li 5.62662006 -0.02658715 7.45135827 -Li -0.93364712 6.24541940 6.87788774 -Li 0.99570931 4.04349482 2.85598497 -Li 3.82998787 2.48835956 2.15341525 -Li 1.83812335 1.30928264 4.51719151 -Li 3.12809625 3.68074608 4.47192354 -12 -Lattice="6.65284 0.0 0.0 -2.21761198973508 6.490022827123431 0.0 -2.21761198973508 -3.2450114040680758 5.62052464491095" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 3.78427169 -1.61300236 3.77879225 -Li -0.65095500 0.77898252 2.33422749 -Li 1.56665934 0.83401986 5.12802955 -Li 0.18762486 -1.40960991 3.67469845 -Li 2.40523825 0.76743417 2.56241742 -Li -2.02998757 0.64217576 5.00393342 -Li -3.39918826 2.79772197 4.12705626 -Li 1.03603679 1.51702629 0.35937016 -Li -1.18157545 5.42028600 1.13409822 -Li 3.77540506 -1.07037869 1.13389813 -Li -0.65981974 2.79821618 4.12660044 -Li 1.55779332 -1.72783747 5.98055072 +Lattice="4.55586 0.0 0.0 0.953937756186767 4.45486959370545 0.0 1.0349632152853139 0.8368049722335188 9.597121872850815" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=20 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="12 C2/m -C 2y @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 3.72519866 4.95941429 8.31766334 +Li 0.91527464 2.68748969 1.27945854 +Li 2.81956231 0.33226028 1.27945854 +Li 5.62948633 2.60418488 8.31766334 +Li 2.30167773 3.80577474 3.31923562 +Li 2.34140805 3.83789813 6.27788625 +Li 4.24308324 1.48589983 6.27788625 +Li 4.20335292 1.45377644 3.31923562 +Li 1.92707379 1.55810845 4.76755551 +Li 4.61768718 3.73356611 4.82956636 16 -Lattice="7.10879 0.0 0.0 2.344127928137718 6.711181678409903 0.0 2.344127928137718 1.6642341045127529 6.501560148610594" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=23 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 8.30395243 3.01475019 0.39294779 -Li 3.80339701 7.46744869 2.82314256 -Li 5.58436289 2.07818686 6.53412451 -Li 6.15834273 2.79396551 2.01699656 -Li 4.52951632 4.94109698 2.20652354 -Li 4.66841098 3.16725560 4.23959130 -Li 2.95821929 5.41715842 4.36323863 -Li 6.23421463 0.95595133 4.16596244 -Li 6.08964096 4.47653284 -0.10697992 -Li 4.11818230 1.09107676 2.49441262 -Li 3.89474538 3.00178310 0.43843466 -Li 2.38802392 3.29138660 2.79930068 -Li 7.97825634 5.72838455 1.47099749 -Li 5.31724880 6.59368791 5.18468344 -Li 8.03881996 2.82441806 5.10204211 -Li 7.33879594 5.21024230 4.04453995 +Lattice="6.2867 0.0 0.0 0.0 6.2867 0.0 0.0 0.0 7.6993" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=21 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="92 P4_12_12 P 4abw 2nw @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 4.35369126 0.57251279 0.97194346 +Li 1.93300874 5.71418721 4.82159346 +Li 3.71586279 5.07635874 -0.95288154 +Li 2.57083721 1.21034126 2.89676846 +Li 1.21034126 2.57083721 4.80253154 +Li 5.07635874 3.71586279 8.65218154 +Li 0.57251279 4.35369126 6.72735654 +Li 5.71418721 1.93300874 2.87770654 +Li 1.67895754 3.01524969 1.09756293 +Li 4.60774246 3.27145031 4.94721293 +Li 6.15859969 1.46439246 -0.82726207 +Li 0.12810031 4.82230754 3.02238793 +Li 4.82230754 0.12810031 4.67691207 +Li 1.46439246 6.15859969 8.52656207 +Li 3.01524969 1.67895754 6.60173707 +Li 3.27145031 4.60774246 2.75208707 +12 +Lattice="2.95608 0.0 0.0 0.0 9.44596 0.0 0.0 -4.722979999999998 8.180441323131657" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 2.16726838 4.35792482 6.77577447 +Li 1.18190848 8.41201041 1.01848049 +Li 0.19654858 1.39900477 0.38618636 +Li 2.66012052 7.53646816 3.10171004 +Li 1.67476062 3.64090466 0.10281342 +Li 0.68940072 2.99156576 4.97591868 +Li 1.57217282 1.67462796 7.44396601 +Li 0.58681262 0.88636969 3.00818796 +Li 2.55753272 -2.56099765 5.90872868 +Li 2.16813658 3.21020337 2.72438064 +Li 1.18277668 5.47726116 4.03813334 +Li 0.19741678 5.48147547 1.41792735 +6 +Lattice="4.83481 0.0 0.0 -1.8382945310858256 4.471695534479058 0.0 -1.498258220734851 -2.2358484929111055 5.575175325462651" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=23 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="70 Fddd F 2 2 -1d @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 2.61044605 1.49056235 0.00000000 +Li -1.11218880 0.74528470 5.57517533 +Li 0.19304081 1.49056198 2.78758766 +Li -2.03133582 2.98113283 2.78758766 +Li 0.00000000 0.00000000 0.00000000 +Li 2.41740476 -0.00000036 2.78758766 14 -Lattice="3.51536 0.0 0.0 -0.19847833311512114 6.474738610915798 0.0 -1.1520288513719006 -0.29455586670873557 12.219892539588644" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=24 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.10933567 2.61497636 1.52985234 -Li 1.59934546 5.26483710 1.43994204 -Li -1.02576135 3.13745233 6.59948005 -Li 0.76979623 1.70129255 11.11886556 -Li 2.52750639 2.44334859 9.20843811 -Li 2.58248864 0.65528919 5.54111272 -Li 3.35701263 6.44037578 3.11880619 -Li 0.67507286 5.04894362 5.73736908 -Li 0.80400775 1.21695615 7.53050878 -Li 3.14759666 3.07209266 3.98006788 -Li 0.83430034 4.36176864 8.34664363 -Li -0.98787917 3.63251528 11.80495509 -Li -0.71802251 -0.24693197 9.21290203 -Li -0.98791387 -0.15568384 11.98601846 -18 -Lattice="7.78441 0.0 0.0 3.892205000000001 6.7414968134736215 0.0 3.8922075610895854 2.2471670831369686 6.867713885272358" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 5.10335708 1.26584179 -0.37851954 -Li 2.43677785 1.68893947 -0.37851954 -Li 4.13648081 3.78671598 -0.37851954 -Li 4.60034404 5.08436669 4.76201306 -Li 9.88743047 6.95679855 4.76201306 -Li 8.86546082 1.44183147 4.76201306 -Li 6.50324402 8.10067696 7.32047685 -Li 11.54818314 3.80068602 7.32047685 -Li 5.30181220 1.58163605 7.32047685 -Li 13.04061717 5.87250750 8.19791589 -Li 10.24204977 5.99473556 8.19791589 -Li 11.74718607 8.35725200 8.19791589 -Li 9.34424689 4.41845337 3.96956198 -Li 6.93878129 3.18141500 3.96956198 -Li 7.07020743 5.88312850 3.96956198 -Li 2.60512926 1.36765430 2.53454561 -Li 3.77406468 3.80156318 2.53454561 -Li 5.29742390 1.57228097 2.53454561 +Lattice="3.28475 0.0 0.0 0.0 8.97917 0.0 -0.7053324580279338 -4.4895831707771094 9.755854361762852" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=24 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="9 Cc C -2yc @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 2.60867098 2.99639005 5.67665166 +Li 0.96629598 5.98278208 5.67665166 +Li 1.30576557 1.07147621 2.05550095 +Li 2.94814057 -1.07147544 2.05550095 +Li 3.00976210 1.28837887 -0.17255375 +Li 1.36738710 7.69079107 -0.17255375 +Li -0.15100508 1.07862203 7.87668267 +Li 1.49136992 -1.07861907 7.87668267 +Li 2.60874704 -1.07152073 4.73405467 +Li 0.96637204 1.07152251 4.73405467 +Li 0.40426632 3.33219528 3.22457035 +Li 2.04664132 5.64697592 3.22457035 +Li -0.00367986 5.56105738 0.76250099 +Li 1.63869514 3.41811291 0.76250099 24 -Lattice="7.35208 0.0 0.0 3.3320153716661225 6.769795498579012 0.0 0.7667894080004295 3.0981638139067464 9.444488531729878" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=26 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.96386541 4.42803835 8.96264112 -Li 8.58690778 5.93710904 9.48342155 -Li 3.74817486 2.96045607 6.55899895 -Li 9.44925392 8.02173915 2.54622939 -Li 9.52336298 8.68115568 7.15636285 -Li 3.19029011 6.81640067 4.70079867 -Li 7.96274149 5.82545431 5.25847021 -Li 1.24809620 3.48378996 7.43696994 -Li 8.99203534 5.37276451 2.80377775 -Li 3.06980519 7.91516132 9.58461357 -Li 2.12978642 2.57719199 2.36576977 -Li 2.55565326 5.82606155 7.13117346 -Li 5.78436061 6.33373042 9.54925624 -Li 7.28875561 7.20117738 7.48174626 -Li 6.72323750 3.81007531 9.35019476 -Li 4.32711384 2.72282304 3.93254147 -Li 7.82599047 8.65332660 9.69369836 -Li 4.19356300 4.76509041 2.17152686 -Li 1.15984409 0.43084288 1.04504304 -Li 4.99589768 8.80010201 5.00853032 -Li 6.71614328 3.44479466 4.99698066 -Li 4.61357487 7.55426759 7.39131434 -Li 6.81200891 3.85201791 2.32962476 -Li 5.00236536 5.28183824 5.98601789 -10 -Lattice="5.39972 0.0 0.0 2.6998621612521476 6.175603185976159 0.0 2.6998621612521476 0.7740242614875549 6.126904695951091" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=27 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="45 Iba2 I 2 -2c @ 0.01" pbc="T T T" -Li 8.45917169 5.77731247 4.95150888 -Li 3.05944946 1.17231497 1.17539581 -Li 5.75931169 5.63656731 5.11115335 -Li 5.75930946 1.31306014 1.01575135 -Li 4.54722198 2.01571028 4.89065585 -Li 4.54722241 4.93391716 1.23624884 -Li 7.24708198 5.10473067 1.38684081 -Li 7.24708241 1.84489678 4.74006389 -Li 3.19728167 3.47481372 3.06345235 -Li 5.89714167 3.47481372 3.06345235 +Lattice="3.73987 0.0 0.0 0.0 12.23155 0.0 0.0 -6.1157749999999975 10.592833027659553" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="145 P3_2 P 32 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 0.28092333 3.28553316 2.09437999 +Li 1.52754654 6.28679470 6.70028785 +Li 2.77417012 8.77499714 1.79816518 +Li 2.06660878 4.72765920 3.51620618 +Li 3.31323199 6.79707050 4.74045697 +Li 0.81998557 6.82259713 2.33616882 +Li 2.13902725 0.92293711 6.03224872 +Li 3.38565046 -1.35316292 6.77742169 +Li 0.89240404 0.43022581 8.37599565 +Li 2.05895813 2.75340691 0.13342838 +Li 3.30558171 4.85462391 8.14159850 +Li 0.81233492 10.73929417 2.31780614 +Li 0.49979585 3.22454848 5.12285506 +Li 1.74641906 8.94002338 5.23886459 +Li 2.99304227 6.18275313 0.23111337 +Li 2.40655623 -3.63596951 7.83591794 +Li -0.08669056 2.48831375 9.82371602 +Li 1.15993302 1.14765576 3.52603209 +Li 1.43563624 2.97166425 7.64400758 +Li 2.68225945 -0.98170359 4.19729251 +Li 3.92888266 -1.98996249 9.34436702 +Li 3.29639622 0.71361737 1.39749657 +Li 0.80314980 6.96923385 9.27607397 +Li 2.04977301 10.66447378 -0.08073751 +16 +Lattice="6.6999 0.0 0.0 0.0 6.97389 0.0 -3.1015113135556724 0.0 6.921976796803509" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=26 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 0.77154786 5.25612605 0.25388634 +Li 2.57074221 1.71776395 3.71487474 +Li 1.25022559 0.51731619 1.68951610 +Li 3.04941993 6.45657381 5.15050449 +Li 3.00539673 1.52424757 6.91576363 +Li 1.20620238 5.44964243 3.45477523 +Li -1.76078291 1.57293718 2.42724169 +Li 0.03841143 5.40095282 5.88823009 +Li -1.36822385 6.21438247 3.72896719 +Li 3.53248180 0.75950753 0.26797879 +Li 3.59399916 4.33839560 2.86273510 +Li -1.30670650 2.63549440 6.32372349 +Li 1.15133755 3.20100156 1.96202394 +Li 2.95053190 3.77288844 5.42301234 +Li -0.71402920 3.59876923 3.87264874 +Li 4.18667646 3.37512077 0.41166034 +14 +Lattice="6.29831 0.0 0.0 1.1223794824912772 6.456490325221793 0.0 0.2299062322765834 2.024304323398611 6.577065673613885" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=27 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 3.55353387 3.74728626 1.80988680 +Li 4.09706184 4.73350839 4.76717888 +Li 5.11173862 6.76789041 6.22377399 +Li 2.53885710 1.71290424 0.35329169 +Li 7.21509340 5.86696775 1.42044098 +Li 0.43550232 2.61382690 5.15662469 +Li 1.31978530 1.22218442 2.71691611 +Li 6.33081042 7.25861023 3.86014956 +Li 3.03638732 2.26265731 4.52263831 +Li 4.61420840 6.21813734 2.05442736 +Li 2.41955766 6.58420817 6.00721029 +Li 5.23103805 1.89658647 0.56985539 +Li 6.12870083 3.46955640 2.57231867 +Li 1.52189489 5.01123825 4.00474701 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.narrow_odd.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.narrow_odd.xyz index ab832047..fa2dd1eb 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.narrow_odd.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.narrow_odd.xyz @@ -1,42 +1,40 @@ +17 +Lattice="5.7233 0.0 0.0 -2.8616499999999987 4.9565231934794785 0.0 0.0 0.0 11.7223" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=28 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li -1.22409683 4.26954462 8.75923196 +Li -0.22383540 1.76165144 8.75923196 +Li 1.44793309 3.88184983 8.75923196 +Li 4.32508665 0.71477971 6.56494048 +Li 2.94173928 3.38824506 6.56494048 +Li 1.31812407 0.85349842 6.56494048 +Li 1.43321419 2.27633135 3.78785962 +Li 3.03533184 0.10303472 3.78785962 +Li 4.11640311 2.57715762 3.78785962 +Li -1.45155622 4.29013302 1.70662270 +Li -0.12793607 1.55437212 1.70662270 +Li 1.57949230 4.06854125 1.70662270 +Li 4.14834227 2.53313923 11.37020900 +Li 1.45536594 2.32600018 11.37020900 +Li 2.98124179 0.09738379 11.37020900 +Li 0.00000000 0.00000000 4.07656111 +Li -2.86165000 4.95652319 -0.51195152 19 -Lattice="3.04278 0.0 0.0 0.0 11.79624 0.0 0.0 -5.898119999999997 10.215843509138148" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=28 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="149 P312 P 3 2 @ 0.01" pbc="T T T" -Li 2.15630560 10.37943136 2.23102172 -Li 2.15630560 2.64052580 0.11148141 -Li 2.15630560 4.67440283 7.87334038 -Li 0.88647440 9.15571420 0.11148141 -Li 0.88647440 7.12183717 7.87334038 -Li 0.88647440 1.41680864 2.23102172 -Li 0.59986186 8.43573953 3.37241033 -Li 0.59986186 4.60084443 1.22407361 -Li 0.59986186 4.65777780 5.61935855 -Li 2.44291814 7.19539675 1.22407361 -Li 2.44291814 7.13846338 5.61935855 -Li 2.44291814 3.36050164 3.37241033 -Li 0.76070291 -1.11527551 4.86337898 -Li 0.76070291 -1.12867250 8.75001094 -Li 0.76070291 2.24394801 6.81829710 -Li 2.28207709 1.12867250 8.75001094 -Li 2.28207709 -2.24394801 6.81829710 -Li 2.28207709 1.11527551 4.86337898 -Li 1.52139000 5.89812059 3.40528083 -19 -Lattice="5.31385 0.0 0.0 0.0 5.31385 0.0 0.0 0.0 13.30531" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="89 P422 P 4 2 @ 0.01" pbc="T T T" -Li 4.32864999 3.58036745 8.50006669 -Li 0.98520001 1.73348255 8.50006669 -Li 1.73348255 4.32864999 8.50006669 -Li 3.58036745 0.98520001 8.50006669 -Li 0.98520001 3.58036745 4.80524331 -Li 4.32864999 1.73348255 4.80524331 -Li 3.58036745 4.32864999 4.80524331 -Li 1.73348255 0.98520001 4.80524331 -Li 0.99915099 1.62691701 2.28704441 -Li 4.31469901 3.68693299 2.28704441 -Li 3.68693299 0.99915099 2.28704441 -Li 1.62691701 4.31469901 2.28704441 -Li 4.31469901 1.62691701 11.01826559 -Li 0.99915099 3.68693299 11.01826559 -Li 1.62691701 0.99915099 11.01826559 -Li 3.68693299 4.31469901 11.01826559 -Li 2.65692500 0.00000000 0.00000000 -Li 0.00000000 2.65692500 0.00000000 +Lattice="5.94301 0.0 0.0 -2.9715049999999987 5.146797634944957 0.0 0.0 0.0 11.92748" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="174 P-6 P -6 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li -1.54057766 7.05848143 4.63868404 +Li -2.37103040 0.28337753 4.63868404 +Li 3.91160806 2.95173631 4.63868404 +Li -1.54057766 7.05848143 7.28879596 +Li -2.37103040 0.28337753 7.28879596 +Li 3.91160806 2.95173631 7.28879596 +Li -0.60282328 1.42495783 8.94561000 +Li 2.03886725 3.91225793 8.94561000 +Li -1.43604308 4.95637899 8.94561000 +Li -0.60282328 1.42495783 2.98187000 +Li 2.03886725 3.91225793 2.98187000 +Li -1.43604308 4.95637899 2.98187000 +Li 1.43092764 1.91168328 10.60242404 +Li 3.57197990 0.28337805 10.60242404 +Li 3.91160747 2.95173631 10.60242404 +Li 1.43092764 1.91168328 1.32505596 +Li 3.57197990 0.28337805 1.32505596 +Li 3.91160747 2.95173631 1.32505596 Li 0.00000000 0.00000000 0.00000000 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.wide_even.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.wide_even.xyz index 1e3e023f..8901d01f 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.wide_even.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1.wide_even.xyz @@ -1,190 +1,144 @@ +16 +Lattice="3.37483 0.0 0.0 0.0 8.54534 0.0 0.0 -3.7868027648408247 11.366193232049763" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=30 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 2.07544553 4.57646526 7.78028543 +Li 1.29938447 0.30379526 7.78028543 +Li 0.90103304 -0.90113856 3.71519143 +Li 2.47379696 3.37153144 3.71519143 +Li -0.52504761 2.09373287 0.29632689 +Li 3.89987761 6.36640287 0.29632689 +Li 0.38809161 2.84255799 8.97882209 +Li 2.98673839 -1.43011201 8.97882209 +Li 1.19026069 -3.27336852 10.23446024 +Li 2.18456931 0.99930148 10.23446024 +Li 0.78624899 1.56680639 2.62616918 +Li 2.58858101 5.83947639 2.62616918 +Li 1.05009084 3.97198780 1.42810421 +Li 2.32473916 -0.30068220 1.42810421 +Li 0.78669920 5.17699341 4.80618003 +Li 2.58813080 0.90432341 4.80618003 +20 +Lattice="4.80739 0.0 0.0 0.0 9.21826 0.0 0.0 -4.609129999999999 7.983247338689941" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="173 P6_3 P 6c @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 2.55018819 0.17485057 7.39897502 +Li 2.55018819 -1.88599516 4.43518407 +Li 2.55018819 1.71114597 4.13233479 +Li 4.95388319 4.43427943 0.58427232 +Li 4.95388319 6.49512516 3.54806327 +Li 4.95388319 2.89798403 3.85091255 +Li 4.15448731 -1.84263937 6.60264450 +Li 4.15448731 -0.18760818 3.08615258 +Li 4.15448731 2.03024756 6.27769760 +Li 1.75079231 6.45176937 1.38060284 +Li 1.75079231 4.79673818 4.89709476 +Li 1.75079231 2.57888244 1.70554974 +Li 1.75079279 3.05426212 6.95492844 +Li 1.75079279 -2.94114577 7.15085170 +Li 1.75079279 -0.11311635 1.86071453 +Li 4.15448779 1.55486788 1.02831890 +Li 4.15448779 7.55027577 0.83239564 +Li 4.15448779 4.72224635 6.12253281 +Li 3.24394072 4.60913046 2.66108218 +Li 0.84024572 -0.00000046 5.32216516 12 -Lattice="4.11645 0.0 0.0 0.39503779070156575 6.887871064415886 0.0 0.1830327028819752 2.819578364844741 9.643936453703704" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=30 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.68027277 2.95179213 0.85104846 -Li 0.96891640 1.72679207 4.45383313 -Li 0.73114041 3.66801286 9.23622940 -Li 1.45024708 4.22187339 5.61678675 -Li 3.00155311 5.41756236 1.35076542 -Li 0.66225307 7.24887139 2.23300334 -Li 3.02713077 2.09884615 6.16123518 -Li 1.36403779 8.30184048 7.76907227 -Li 2.99781602 6.00891744 4.18796138 -Li 3.02715068 2.93468990 3.19104066 -Li 2.78762774 6.16842546 6.92537731 -Li 0.96900052 4.66716928 2.96187855 -22 -Lattice="7.83466 0.0 0.0 -0.46689477232592713 7.820735680687254 0.0 -0.46689477232592713 -0.4955994785692239 7.8050168317574204" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li -0.17348862 6.11455770 5.86962086 -Li 5.47096095 0.15281666 6.47422556 -Li 6.11402927 5.84570673 0.56278074 -Li 5.21046321 4.75658346 3.08951445 -Li 2.46642662 5.36698478 4.94280555 -Li 4.43762000 2.73574206 5.66942296 -Li 3.03785612 3.76858013 1.82716849 -Li 1.40082854 3.12689373 3.87679323 -Li 3.58084588 1.61709768 3.36628112 -Li -0.16692177 1.03699166 4.55817978 -Li 4.48528364 0.10055066 1.32375895 -Li 1.04509609 4.55566121 0.18423508 -Li 5.08021505 7.38412782 3.76996830 -Li 2.98585648 5.26751448 7.60818914 -Li 7.06825645 3.41314467 5.73905775 -Li 7.12246863 0.63763960 1.53974406 -Li 1.06913013 7.19897637 0.73393149 -Li 0.21205354 1.08369316 7.23101638 -Li 6.77914726 3.36295304 1.39039663 -Li 0.76841150 6.83709095 3.44430320 -Li 2.95298308 0.94607151 7.04161438 -Li 5.06444945 5.37581198 5.72798946 -18 -Lattice="7.39212 0.0 0.0 -1.5227382950360706 7.233581836077521 0.0 -1.5227382950360706 -1.8766631011162471 6.985903075776202" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=32 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="161 R3c R 3 -2\"c @ 0.01" pbc="T T T" -Li -0.11988997 0.13475767 2.23350219 -Li 0.15656424 2.18026185 0.49296165 -Li 2.10125054 0.31981578 0.70959800 -Li 2.32988595 2.58890005 5.72645373 -Li 4.27457225 3.28078840 3.98591319 -Li 2.05343174 4.80052496 4.20254953 -Li 2.97250476 0.93739532 3.66385327 -Li 0.30497055 2.73366537 3.94618575 -Li 2.61221433 3.58754920 1.85584008 -Li 5.52376885 0.42339291 0.17090174 -Li -1.08384567 5.41667320 0.45323421 -Li -0.72355524 -1.25991559 5.34879162 -Li 4.99010137 3.01409691 0.71267668 -Li 1.92151889 -0.73966154 5.50040598 -Li -1.11962099 4.86377830 3.09578898 -Li 5.61757889 0.94884492 4.20562822 -Li 2.57643901 6.28306427 2.00745444 -Li -0.22869692 2.58476385 6.58874051 -24 -Lattice="5.17159 0.0 0.0 0.0 7.58669 0.0 -0.4901281525893455 0.0 14.825560474722005" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=33 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" pbc="T T T" -Li 1.87894712 4.78803820 7.44042546 -Li 4.70980620 2.79865180 0.02764522 -Li 0.92836146 5.08129563 10.27523422 -Li 3.75922053 2.50539437 2.86245398 -Li 4.01029923 6.80398788 10.13558485 -Li 1.66956831 0.78270212 2.72280462 -Li 4.60936470 1.83766854 6.77467922 -Li 1.77850562 5.74902146 14.18745946 -Li 2.37332510 0.12074900 12.08355083 -Li 0.03259418 7.46594100 4.67077059 -Li 2.60726852 2.74291997 12.68642928 -Li 0.26653760 4.84377003 5.27364904 -Li 3.16183850 2.86270395 8.83262713 -Li 0.82110757 4.72398605 1.41984689 -Li 4.46284907 5.50296614 7.81336688 -Li 2.12211814 2.08372386 0.40058664 -Li 4.35560404 0.01850849 1.98751760 -Li 1.52474497 7.56818151 9.40029784 -Li 2.85250029 4.17811992 4.77850645 -Li 0.02164122 3.40857008 12.19128669 -Li 3.36007661 5.10874049 2.25750292 -Li 0.52921753 2.47794951 9.67028316 -Li 2.49790300 0.90914948 5.36506345 -Li -0.33295608 6.67754052 12.77784368 -22 -Lattice="6.45355 0.0 0.0 0.0 8.71364 0.0 0.0 -4.356819999999998 7.546233599432237" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" pbc="T T T" -Li 5.27905424 -0.97710576 3.81622994 -Li 5.27905424 -0.56331504 6.48431704 -Li 5.27905424 1.54042081 4.79192021 -Li 6.42865414 3.14796844 1.53115872 -Li 6.42865414 4.10885900 4.05443360 -Li 6.42865414 5.81363387 1.96064053 -Li 4.66258920 7.70404979 1.18777264 -Li 4.66258920 1.53343639 0.28044445 -Li 4.66258920 3.83297383 6.07801651 -Li 3.64729477 5.87499270 -0.51913937 -Li 3.64729477 0.96973577 2.71791035 -Li 3.64729477 6.22573153 5.34746261 -Li 7.21438031 2.95387299 6.42578317 -Li 7.21438031 -0.26886503 1.77521297 -Li 7.21438031 -2.68500796 6.89147106 -Li 1.18833927 4.79875360 -0.22750461 -Li 1.18833927 1.76041756 3.50414338 -Li 1.18833927 6.51128753 4.26959558 -Li 3.24395306 5.91181393 2.62490982 -Li 3.24395306 3.67415162 1.11399764 -Li 3.24395306 3.48449445 3.80732614 -Li 2.55221188 -0.00000044 5.03082265 +Lattice="4.43403 0.0 0.0 -2.217014999999999 3.8399826211423145 0.0 0.0 0.0 13.3081" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=32 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 1.65871852 2.32831164 5.21176071 +Li -1.02999679 1.23933442 0.77572649 +Li -0.62872107 4.11231880 9.64779360 +Li 1.14062296 2.49254232 2.56703002 +Li -0.62872195 1.60590300 11.43909713 +Li -0.51190167 3.58152030 7.00306291 +Li -0.51190233 1.02153176 6.14489141 +Li 3.35763862 3.77253717 1.70885719 +Li 3.80530871 -0.95408631 10.58092430 +Li 3.38799687 1.19501987 3.47531450 +Li 1.55793413 0.30838132 12.34738161 +Li 1.70511400 2.33658143 7.91134739 +6 +Lattice="4.22534 0.0 0.0 0.0 6.2059 0.0 0.0 -3.1029499999999985 5.374467053345849" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=33 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="190 P-62c P -6c -2c @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 2.74509776 1.85859941 0.84062792 +Li 2.74509776 4.54859517 1.18928034 +Li 2.74509776 2.90165543 3.34455879 +Li 0.63242776 -0.20129457 2.02990826 +Li 0.63242776 -1.24435059 4.53383914 +Li 0.63242776 1.44564517 4.18518671 6 -Lattice="4.10637 0.0 0.0 1.888850298975704 3.786880038258328 0.0 0.3946297400030762 2.1066927378457847 7.697145787674346" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=35 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.50325101 1.51994373 5.52599494 -Li 3.01989325 2.45458279 2.91967441 -Li 1.50323327 3.48276428 8.29545801 -Li 3.55642847 2.86034245 6.65629232 -Li 5.44529085 3.96642190 4.39569987 -Li 5.05063130 3.82253536 1.72861653 +Lattice="3.36022 0.0 0.0 -1.5391859590588692 6.34709786493292 0.0 -0.5496925386262077 -2.7716281537308567 6.764564277950587" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li -1.32069018 3.89273549 2.66006073 +Li 2.28056853 -1.64776050 6.84573634 +Li -1.77306400 4.59964616 0.09381165 +Li 1.11436068 0.70379592 2.18556037 +Li -0.65669657 3.11981011 5.16037492 +Li 1.96811288 -0.93785123 4.21105355 +20 +Lattice="3.2766 0.0 0.0 0.0 11.52457 0.0 0.0 0.0 13.07833" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=35 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="30 Pnc2 P 2 -2bc @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 0.81915066 4.68915968 1.99053883 +Li 2.45744934 6.83541032 1.99053883 +Li 0.81915066 1.07312532 8.52970383 +Li 2.45744934 10.45144468 8.52970383 +Li 0.67364963 4.59238441 4.70201013 +Li 2.60295037 6.93218559 4.70201013 +Li 0.67364963 1.16990059 11.24117513 +Li 2.60295037 10.35466941 11.24117513 +Li 2.46316308 8.06488141 12.66506393 +Li 0.81343692 3.45968859 12.66506393 +Li 2.46316308 9.22197359 6.12589893 +Li 0.81343692 2.30259641 6.12589893 +Li 2.37045136 9.77123344 3.48376108 +Li 0.90614864 1.75333656 3.48376108 +Li 2.37045136 7.51562156 10.02292608 +Li 0.90614864 4.00894844 10.02292608 +Li 2.54413999 4.62824542 7.96779076 +Li 0.73246001 6.89632458 7.96779076 +Li 2.54413999 1.13403958 1.42862576 +Li 0.73246001 10.39053042 1.42862576 24 -Lattice="6.78192 0.0 0.0 0.7997320783357647 7.608495368401084 0.0 1.0292635232987444 2.8892216363301326 11.373964541590961" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=36 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.41142796 5.16668616 8.55623999 -Li 6.85817237 5.32707560 1.95962945 -Li 6.96385466 8.03088121 1.98571678 -Li 4.55681437 3.73637936 6.57322794 -Li 3.62341496 7.03305543 5.94910438 -Li 7.84114574 9.60168238 10.99213145 -Li 5.31224124 3.06055792 2.89572720 -Li 5.11502297 9.28174591 10.51474910 -Li 7.19542620 2.76414963 0.98372851 -Li 6.54079851 7.06876025 7.14054764 -Li 4.22944596 7.73878957 8.48377873 -Li 4.02833854 1.70519167 0.94516508 -Li 2.93878740 7.67887270 11.38340152 -Li 2.12835481 8.96387571 7.10449331 -Li 4.06225387 1.61652236 4.97379716 -Li 5.51967382 3.96062820 9.73551651 -Li 1.96856576 6.59402510 3.41166616 -Li 3.95542477 4.96616792 4.24392076 -Li 1.65607608 7.16167565 9.06242804 -Li 4.96839224 4.17896382 0.40993588 -Li 1.68438462 0.41726658 0.57507447 -Li 7.54982025 4.77895900 8.15479363 -Li 4.46009780 7.14043067 2.50446851 -Li 6.74495454 4.84390815 4.61413534 -18 -Lattice="3.81065 0.0 0.0 -0.8708013627668111 8.405865256420869 0.0 -0.5949766429924779 -3.1229761390157074 9.660411483773968" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=37 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.10766611 -0.00821063 2.59055526 -Li -0.30489940 1.90939788 5.07489141 -Li -0.15873843 2.21050476 1.05282449 -Li 1.37798887 1.26528512 7.08548966 -Li 2.72933665 -2.39810829 3.38442470 -Li 0.47048925 -3.54718393 7.83063681 -Li 0.92915952 8.62136610 0.68839513 -Li 0.82917235 -0.95115029 8.52634583 -Li 0.01978225 3.88794116 3.16097358 -Li -0.04173916 5.58949571 5.25628785 -Li 2.73444480 -1.58758117 6.72237895 -Li -0.52740723 1.33529839 8.99715275 -Li 1.79766078 1.86374744 2.98445275 -Li 1.92742133 4.27495349 1.28528587 -Li 1.46630070 3.33189461 9.04498434 -Li 1.74876224 3.72296154 6.03085578 -Li 1.39380636 -0.21152660 4.82527410 -Li 0.02211950 6.18369601 1.41293565 -12 -Lattice="4.22195 0.0 0.0 -1.6496258510901691 6.5217132337687955 0.0 -1.4846570648970177 -1.1514506312178787 9.34677234295986" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=38 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -1.30166685 0.77322371 4.77767278 -Li 0.80960207 2.19373792 5.68203750 -Li 0.80930630 4.30136584 8.22836934 -Li 0.30986196 3.69521441 0.74926064 -Li 3.98363000 0.15729331 2.10479686 -Li -0.05529750 3.35392969 3.40258966 -Li 0.48349783 -0.88935873 9.49959301 -Li -1.17472968 0.34036936 7.60674075 -Li 0.93618574 1.64154777 8.67485344 -Li -1.89778799 4.62896456 4.90918748 -Li -1.30166896 3.00015692 7.16045667 -Li 2.15143152 2.19321330 2.03088632 -12 -Lattice="6.49994 0.0 0.0 -1.6082290665228711 6.297842430006563 0.0 -0.8826412783495928 -1.1363581717847002 6.763601576140594" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=39 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="5 C2 C 2y @ 0.01" pbc="T T T" -Li 2.99939146 0.13320671 3.65345949 -Li 4.62212049 2.22239225 3.11014208 -Li 0.25809390 4.04251888 2.03435743 -Li 0.15609981 3.91120640 4.72924414 -Li 4.89714284 2.83528358 0.49499756 -Li 2.47360290 -0.28490747 6.26860401 -Li 2.60675551 4.69079054 0.30288017 -Li 0.10909523 1.47517313 6.46072141 -Li 4.05760877 3.68111406 5.42582341 -Li 1.44635185 0.31924644 1.33777817 -Li 0.66731840 1.49381265 3.64070402 -Li 2.72681231 4.14531195 3.12289756 +Lattice="7.52835 0.0 0.0 0.0 7.78187 0.0 0.0 -1.1875676140395972 10.054740961306974" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=36 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="6 Pm P -2y @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 6.16448325 1.18191158 4.73087226 +Li 1.36386675 1.18191158 4.73087226 +Li 6.17837456 6.37061048 7.57357778 +Li 1.34997544 6.37061048 7.57357778 +Li 1.35001308 4.43743548 2.86685399 +Li 6.17833692 4.43743548 2.86685399 +Li 2.41418149 0.11936196 9.52664485 +Li 5.11416851 0.11936196 9.52664485 +Li 1.34998146 7.13485920 2.74413085 +Li 6.17836854 7.13485920 2.74413085 +Li 1.35021258 1.91179022 1.88247374 +Li 6.17813742 1.91179022 1.88247374 +Li 2.41418375 6.30424391 0.40588677 +Li 5.11416625 6.30424391 0.40588677 +Li 1.35023216 1.43991625 7.42167176 +Li 6.17811784 1.43991625 7.42167176 +Li 2.41415891 3.62258567 5.21071466 +Li 5.11419109 3.62258567 5.21071466 +Li 2.41419655 6.33338954 5.09248498 +Li 5.11415345 6.33338954 5.09248498 +Li 6.17834821 2.64987826 10.04466410 +Li 1.35000179 2.64987826 10.04466410 +Li 5.11417001 3.91015375 7.89535966 +Li 2.41417999 3.91015375 7.89535966 +8 +Lattice="3.92279 0.0 0.0 0.0 3.92279 0.0 0.0 0.0 12.11734" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=37 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="113 P-42_1m P -4 2ab @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 1.00628586 0.95536765 3.27465297 +Li 2.91650414 2.96742235 3.27465297 +Li 2.96742235 1.00628586 8.84268703 +Li 0.95536765 2.91650414 8.84268703 +Li 1.00626115 0.95502166 6.98630206 +Li 2.91652885 2.96776834 6.98630206 +Li 2.96776834 1.00626115 5.13103794 +Li 0.95502166 2.91652885 5.13103794 +6 +Lattice="4.50814 0.0 0.0 -2.254069999999999 3.9041637638167797 0.0 0.0 0.0 6.51244" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=38 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="154 P3_221 P 32 2\" @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 1.78288980 2.11684345 4.51148109 +Li 3.19586575 1.30171418 0.16985486 +Li 1.78345512 0.48560575 2.34066797 +Li -0.47061533 1.78699393 3.05862280 +Li -0.47118020 3.41823163 5.22943592 +Li 0.94179553 2.60310197 0.88780969 +6 +Lattice="3.66456 0.0 0.0 -1.8322806041341182 5.991388142802459 0.0 0.0 0.0 6.77663" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=39 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="20 C222_1 C 2c 2 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 2.56242147 1.23612762 5.63393364 +Li -0.73014207 4.75526052 2.24561864 +Li 0.73014111 4.75526052 4.53101136 +Li 1.10213828 1.23612762 1.14269636 +Li -0.00000035 3.42997265 0.00000000 +Li 1.83227974 2.56141549 3.38831500 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_1.narrow.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_1.narrow.xyz index a0d52732..13c93774 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_1.narrow.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_1.narrow.xyz @@ -1,148 +1,208 @@ 16 -Lattice="3.53755 0.0 0.0 -1.1148979277238908 7.126791146908753 0.0 -0.8015428144448442 -0.4260825624543029 9.662423374468965" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=0 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.28161703 2.88963806 0.10071820 -Li 0.24303215 6.05293175 1.08615011 -Li -0.35613933 1.72274686 2.94828268 -Li 0.21745743 6.16193421 6.92994512 -Li -1.55132386 4.74521775 8.39763921 -Li 1.33838306 -0.23184588 3.72153164 -Li 1.41290442 1.51892626 5.87442006 -Li 1.98625757 5.34814956 5.05937436 -Cu 1.51698907 3.95224218 1.54876569 -Cu -0.35596804 3.15794186 5.21465820 -Cu 1.41264072 3.29665484 3.75086386 -Cu -0.35326121 4.56937758 3.00798293 -Cu 1.41499113 1.42263091 1.20486651 -Cu 3.03579932 0.70404481 7.68024196 -Cu 3.13686805 0.39247807 0.08063099 -Cu 0.69743312 2.64149074 7.99356923 +Lattice="6.84218 0.0 0.0 -2.662709122303811 6.302809475337175 0.0 -2.662709122303811 -2.7714578523605775 5.660779862791784" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=0 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="80 I4_1 I 4bw @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 0.92780817 0.44782329 1.26045302 +Li 0.03714094 3.44944177 4.98688949 +Li 0.25802262 -1.72147986 5.20203479 +Li 0.70692648 1.08161216 3.87569709 +Li -2.24391966 2.38107507 1.19418227 +Li 5.12270985 0.24709842 3.01879710 +Li 2.52432054 4.32566113 1.24843745 +Li -2.30823947 0.06818816 5.79493185 +Cu 3.10890237 -0.74920246 1.90728373 +Cu -0.36370295 3.46596167 2.44769914 +Cu -2.57589620 2.14125458 4.41136593 +Cu 2.65838649 2.34118044 2.77400687 +Cu -1.93653924 -2.02699727 4.04178437 +Cu 4.97372016 4.55013988 0.00282982 +Cu 2.68197862 -0.47855356 4.20231050 +Cu -2.30750683 4.76737198 2.67269362 +24 +Lattice="4.35532 0.0 0.0 2.17766150731581 4.39503411386704 0.0 1.9359646067677898 -1.5403810746956411e-06 19.295945392588052" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=1 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="12 C2/m -C 2y @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 4.58949454 3.03664203 5.36065869 +Li 6.05711215 3.03664135 13.93528670 +Li 3.87945157 1.35839054 13.93528670 +Li 2.41183396 1.35839122 5.36065869 +Li 6.21425366 3.04508755 10.67989670 +Li 4.43235304 3.04508771 8.61604869 +Li 2.25469245 1.34994503 8.61604869 +Li 4.03659308 1.34994486 10.67989670 +Li 3.31034802 3.04487071 18.21079738 +Li 2.98093868 3.04487208 1.08514801 +Li 5.15859810 1.35016186 1.08514801 +Li 5.48800744 1.35016050 18.21079738 +Cu 4.09485669 3.24506103 12.30925984 +Cu 2.19643014 3.24506145 6.98668556 +Cu 4.37408943 1.14997155 6.98668556 +Cu 6.27251597 1.14997112 12.30925984 +Cu 4.92957367 1.15000477 3.67834362 +Cu 5.71703172 1.15000382 15.61760177 +Cu 3.53937244 3.24502780 15.61760177 +Cu 2.75191439 3.24502875 3.67834362 +Cu 2.73595855 1.15562214 2.70479371 +Cu 3.55532641 1.15562103 16.59115168 +Cu 5.73298756 3.23941043 16.59115168 +Cu 4.91361970 3.23941154 2.70479371 +24 +Lattice="5.76182 0.0 0.0 0.0 8.51273 0.0 -2.8809114986711766 0.0 8.244000365794763" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="20 C222_1 C 2c 2 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li -1.19139752 2.81253449 5.12032967 +Li 4.07230602 7.06889949 3.12367070 +Li 1.68951285 1.44383051 3.12367070 +Li 1.19139565 5.70019551 5.12032967 +Li 1.43332734 3.47814910 0.00771556 +Li 1.44758116 7.73451410 8.23628481 +Li -1.44758473 0.77821590 8.23628481 +Li 4.32849323 5.03458090 0.00771556 +Li -0.34794599 2.71200766 1.88655127 +Li 3.22885449 6.96837266 6.35744909 +Li 2.53296319 1.54435734 6.35744909 +Li 0.34794531 5.80072234 1.88655127 +Cu 1.07567139 8.10600198 5.79218684 +Cu 1.80523711 3.84963698 2.45181352 +Cu 3.95658200 4.66309302 2.45181352 +Cu -1.07567350 0.40672802 5.79218684 +Cu -0.80946401 5.16478651 6.52026315 +Cu 3.69037251 9.42115151 1.72373721 +Cu 2.07144744 -0.90842151 1.72373721 +Cu 0.80946106 3.34794349 6.52026315 +Cu -0.70940515 0.90572383 3.57705197 +Cu 3.59031365 5.16208883 4.66694839 +Cu 2.17150465 3.35064117 4.66694839 +Cu 0.70940385 7.60700617 3.57705197 +22 +Lattice="4.27724 0.0 0.0 -2.120408380634452 7.732489282361483 0.0 0.0 0.0 10.95991" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=3 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="6 Pm P -2y @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li -0.78211899 2.54623372 8.18689495 +Li -0.78211899 2.54623372 2.77301505 +Li 2.44633749 0.46955155 9.55698014 +Li 2.44633749 0.46955155 1.40292986 +Li 0.80843074 4.25456020 6.82989698 +Li 0.80843074 4.25456020 4.13001302 +Li 1.35653037 1.61089016 4.12995822 +Li 1.35653037 1.61089016 6.82995178 +Li 1.35648921 3.41066957 1.36982764 +Li 1.35648921 3.41066957 9.59008236 +Li 0.30767692 1.33394255 0.00000000 +Cu -1.81265220 7.39787663 8.54239497 +Cu -1.81265220 7.39787663 2.41751503 +Cu 0.14335181 6.48017553 7.75385685 +Cu 0.14335181 6.48017553 3.20605315 +Cu -1.50209765 4.94016832 2.74735790 +Cu -1.50209765 4.94016832 8.21255210 +Cu 1.26569738 5.89927304 9.80992610 +Cu 1.26569738 5.89927304 1.14998390 +Cu 3.49516558 0.33193025 4.33001932 +Cu 3.49516558 0.33193025 6.62989068 +Cu 2.86424016 3.80562656 5.47995500 +18 +Lattice="6.90995 0.0 0.0 -1.507855567746338 6.743424989522488 0.0 -1.507855567746338 -1.8822534562560975 6.4754075173481045" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=4 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 2.23461988 5.15934272 4.93993946 +Li 4.54737829 3.82064546 4.55404921 +Li 2.73626385 2.90164158 6.33314152 +Li -1.74769002 1.73094952 6.14931636 +Li 2.07060722 6.27554758 0.44134629 +Li 5.67247343 -0.52246151 3.37857625 +Li 4.47491323 2.15142263 0.41143574 +Li 1.12308111 -0.95491347 4.75915709 +Li -1.17697399 4.32224277 2.18075601 +Cu 1.20607219 3.16703841 2.14264824 +Cu 2.82753179 1.53605600 2.39191970 +Cu 0.88202793 1.43308026 3.63922953 +Cu -1.06531746 -0.66426621 5.93228401 +Cu -0.41578948 6.02715508 0.51832918 +Cu 5.97263637 0.24387943 1.01797939 +Cu 2.78181903 -0.72757300 2.79671750 +Cu -1.31707397 1.97211709 3.23505467 +Cu 2.21199589 3.34512518 0.08197607 10 -Lattice="5.50675 0.0 0.0 1.4463773727430342 5.313406445785694 0.0 1.4463773727430342 1.1052854986517497 5.197175389053857" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=1 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 6.59130830 2.92551138 -0.63729895 -Li 1.71696373 6.36377243 2.99408547 -Li 4.55403826 0.53977278 5.60174015 -Li 0.18986996 0.14509389 0.11748163 -Li 3.99036616 3.04933825 2.46903043 -Cu 1.64557823 3.68615235 1.88057037 -Cu 2.94693456 0.90326394 3.21432461 -Cu 3.98895042 1.96832378 0.21486682 -Cu 1.97248090 1.50732069 1.22046829 -Cu 5.77294685 4.41154194 3.57199838 -8 -Lattice="5.06616 0.0 0.0 0.7481475078710615 5.010613979550443 0.0 0.7481475078710615 0.6447334195224158 4.968960783686791" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 4.10877483 1.97807659 4.57366952 -Li 2.56315392 5.02095534 3.15174872 -Li 5.34441988 3.35633445 1.37312262 -Li 2.68441685 2.31335831 2.03258720 -Cu 1.49947586 2.42835813 4.45601347 -Cu 2.62316909 4.56365460 0.54170815 -Cu 4.90099582 0.78431842 1.83480020 -Cu 4.86052759 4.18867207 3.68029509 +Lattice="5.44802 0.0 0.0 -0.32357314285813027 5.634967478497185 0.0 -2.6308483529093203 -2.020140930023508 5.3198601823486" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 1.67759179 1.18978068 2.55846759 +Li 1.32031497 4.70443338 0.87000142 +Li -0.84910531 -0.06290289 1.93423626 +Li -0.04005375 3.63864165 3.47943646 +Li -0.24290309 2.42439945 1.07646307 +Cu -1.89510294 0.60447017 4.10459079 +Cu 2.16903875 2.60850636 4.65047973 +Cu 3.00768680 3.37807780 2.65183486 +Cu 0.21044996 1.40370305 4.57133032 +Cu 2.19232559 1.39576914 0.12075657 +20 +Lattice="5.44754 0.0 0.0 0.0 8.06574 0.0 0.0 -4.032869999999998 6.9851357403203" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=6 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="174 P-6 P -6 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 4.09755243 -2.11461280 6.22507334 +Li 4.09755243 2.41550725 5.70390747 +Li 4.09755243 -0.30089566 2.04129136 +Li 1.34998757 -2.11461280 6.22507334 +Li 1.34998757 2.41550725 5.70390747 +Li 1.34998757 -0.30089566 2.04129136 +Li 0.00000000 3.96818801 3.89175790 +Li 0.00000000 5.41913720 1.60270517 +Li 0.00000000 2.71128479 1.49067267 +Li 2.72377000 -0.00000040 4.65675739 +Cu 3.90891774 -2.13251552 3.73228655 +Cu 3.90891774 0.26564273 6.96580508 +Cu 3.90891774 1.86687279 3.27217985 +Cu 1.53862226 -2.13251552 3.73228655 +Cu 1.53862226 0.26564273 6.96580508 +Cu 1.53862226 1.86687279 3.27217985 +Cu 2.72377000 6.10118182 0.77840327 +Cu 2.72377000 1.65639609 1.31215565 +Cu 2.72377000 4.34103208 4.89457682 +Cu 0.00000000 -0.00000040 4.65675739 +20 +Lattice="4.33442 0.0 0.0 0.0 8.25422 0.0 0.0 0.0 8.99387" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=7 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="34 Pnn2 P 2 -2n @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 4.33443864 6.74084756 0.83639483 +Li -0.00001864 1.51337244 0.83639483 +Li 2.16722864 5.64048244 5.33332983 +Li 2.16719136 2.61373756 5.33332983 +Li 1.92624225 5.57716845 2.41497191 +Li 2.40817775 2.67705155 2.41497191 +Li 4.09345225 6.80416155 6.91190691 +Li 0.24096775 1.45005845 6.91190691 +Li 2.16721000 8.25422000 1.38657684 +Li 0.00000000 4.12711000 5.88351184 +Cu 3.25083104 0.38510806 5.00355250 +Cu 1.08358896 7.86911194 5.00355250 +Cu 1.08362104 3.74200194 0.50661750 +Cu 3.25079896 4.51221806 0.50661750 +Cu 0.30871516 1.86510457 3.50863730 +Cu 4.02570484 6.38911543 3.50863730 +Cu 2.47592516 2.26200543 8.00557230 +Cu 1.85849484 5.99221457 8.00557230 +Cu 2.16721000 8.25422000 7.57708455 +Cu 0.00000000 4.12711000 3.08014955 +20 +Lattice="5.89342 0.0 0.0 1.0531476486426272 6.217020611053055 0.0 1.3972005447924793 2.173292017628221 8.703132825330488" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 6.56773628 7.88678904 8.86676217 +Li 1.89356422 2.59114129 0.01754813 +Li 2.31709028 4.88415410 5.56086672 +Li 4.11921952 0.98192173 2.41825249 +Li 5.84201659 5.55041011 4.44899624 +Li 4.19364000 3.36257466 4.35539753 +Li 7.03619535 2.96097659 7.04815901 +Li 6.06322897 7.63683560 6.14837344 +Li 1.02574471 4.80499273 2.08782238 +Li 2.45869886 1.29215600 5.27425950 +Cu 4.31831545 1.98751290 0.09617223 +Cu 3.97749189 3.87473272 1.36590448 +Cu 5.90348049 2.56084405 1.66114433 +Cu 6.61354227 2.74904703 4.22319781 +Cu 6.57981208 0.80825683 2.98825286 +Cu 2.42486532 2.80140508 2.68014281 +Cu 2.19668615 6.68937249 7.28610876 +Cu 2.71632985 4.95646557 -0.22466441 +Cu 3.52442337 5.67561837 3.51986284 +Cu 0.59496195 0.56179284 0.68544482 14 -Lattice="6.09233 0.0 0.0 -1.7969693083724745 6.14133980906181 0.0 -0.6821537748690495 -3.06690165796201 5.658469999206656" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=3 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" pbc="T T T" -Li 4.38738271 -0.94873574 1.88440575 -Li -0.77417580 4.02317389 3.77406425 -Li -0.55974998 -0.18375844 4.79536942 -Li 4.17295690 3.25819659 0.86310058 -Li 3.06452386 2.28970276 4.70690547 -Li 0.54868305 0.78473539 0.95156453 -Li -1.23956154 1.53721908 2.82923500 -Cu 1.06539098 2.42629017 3.21206728 -Cu 2.54781593 0.64814798 2.44640272 -Cu 3.44403120 -1.59290461 4.10819634 -Cu 0.16917571 4.66734276 1.55027366 -Cu 1.69524048 3.00272903 1.07642999 -Cu 1.91796644 0.07170912 4.58204001 -Cu 3.04616500 0.00000000 0.00000000 -22 -Lattice="7.344 0.0 0.0 -1.8670386118255924 7.102710948782328 0.0 -3.29281315958685 -3.123907801311815 6.919824520394635" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=4 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="5 C2 C 2y @ 0.01" pbc="T T T" -Li 0.45020896 -0.50371346 2.27869752 -Li 3.44956838 -2.81654737 4.64112700 -Li -2.96519250 2.70496722 7.28710735 -Li 5.55407612 1.79871065 -0.36728283 -Li 3.09758017 2.12973527 0.70301888 -Li -2.02053706 0.41333512 6.21680564 -Li -1.93889723 3.88110170 1.34483260 -Li -0.91334457 3.09028807 5.57499192 -Li 2.84668075 5.53316314 1.29291731 -Li 1.33485559 1.03592127 5.62690721 -Li -2.53571143 -2.14207237 6.91982452 -Cu -0.19893968 1.98577235 2.11374482 -Cu -3.18874613 4.29123723 4.80607970 -Cu 3.49528585 -0.31882780 4.53637885 -Cu 2.85424212 0.17548741 2.38344567 -Cu 0.18046740 4.53250495 2.49983435 -Cu -0.82214186 5.30562420 4.41999017 -Cu -3.74463823 1.92192222 5.04449602 -Cu 4.99491306 0.84580195 1.87532850 -Cu 2.96795298 2.92040230 3.07109078 -Cu -1.22289220 0.48897722 3.84873374 -Cu -2.13749256 2.56316425 3.45991226 -8 -Lattice="5.3648 0.0 0.0 -1.4620011771563062 5.16174695214649 0.0 -1.4620011771563062 -1.9336072554010242 4.785895379117067" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 3.14629279 -0.60810075 3.77368904 -Li -1.44250409 2.42698501 4.06676770 -Li 2.72823314 4.04280021 0.84981421 -Li 1.50324163 1.98815087 2.94754347 -Cu -1.13035246 2.19192898 1.59514994 -Cu 2.41700704 1.66264150 0.14301356 -Cu 0.94103556 -0.90828160 2.62987248 -Cu 0.52960452 0.70044207 1.03844406 -12 -Lattice="5.11866 0.0 0.0 0.17722823173946495 6.224477420143357 0.0 0.2146707347866691 2.688591044728468 6.274708957292923" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=6 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.56528602 5.22343474 4.82368188 -Li 3.01211863 6.03529263 2.30874967 -Li -0.04628920 0.85517980 0.80491025 -Li 5.44742384 3.17566134 4.40967219 -Li 4.41364707 7.43606620 6.21485451 -Li 4.14121987 3.06293016 2.04938081 -Cu 5.37556383 5.19997752 2.44867191 -Cu 1.55821721 4.93573561 0.57035097 -Cu 5.06937590 7.00465353 3.84128396 -Cu 1.40178102 1.84009717 2.58899951 -Cu 2.77930218 3.24184283 6.13939925 -Cu 3.07988064 2.16701094 4.12833056 -8 -Lattice="4.26025 0.0 0.0 0.0 4.92179 0.0 0.0 -0.3293599412783272 6.1891125830753095" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=7 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" pbc="T T T" -Li 2.80163881 0.90885156 3.45675306 -Li 1.45861119 1.07353153 0.36219677 -Li 1.91698427 3.29341773 4.39011766 -Li 2.34326573 3.45809770 1.29556137 -Cu -0.21167010 -0.51756490 5.11697818 -Cu 4.47192010 -0.35288493 2.02242189 -Cu 3.86871172 2.14366936 5.57108451 -Cu 0.39153828 2.30834933 2.47652822 -8 -Lattice="5.52423 0.0 0.0 2.306345668271203 5.019749670187415 0.0 2.306345668271203 1.478470855540372 4.797083559900159" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 4.13966811 4.74536189 2.34107656 -Li 5.03123960 2.24407627 3.84534794 -Li 6.04030505 2.76163041 1.01196013 -Li 7.16517438 4.59319765 3.39076719 -Cu 6.28057630 5.24668659 1.14567643 -Cu 5.02118100 4.60476527 4.67651702 -Cu 7.38966937 2.13058967 3.02312878 -Cu 10.71903506 6.87138149 5.07255656 -22 -Lattice="5.26638 0.0 0.0 -2.1909134256372598 7.190673732200787 0.0 -1.5377307079513456 -3.5953375768955413 9.808328787621587" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=9 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="12 C2/m -C 2y @ 0.01" pbc="T T T" -Li 1.33527726 0.37143091 1.48431892 -Li 1.74019063 6.81924261 1.48431892 -Li 0.20245861 3.22390525 8.32400987 -Li -0.20245476 -3.22390645 8.32400987 -Li 1.36961383 5.07437263 3.51118554 -Li 1.70585460 2.11630059 3.51118554 -Li 0.16812204 -1.47903647 6.29714325 -Li -0.16811873 1.47903556 6.29714325 -Li 0.00000091 -0.00000065 4.04399652 -Li 1.53773496 3.59533681 5.76433227 -Li 1.53773329 3.59533687 0.00000000 -Cu 2.72429350 1.15608052 5.58274872 -Cu 2.54208913 -1.15608205 5.58274872 -Cu -1.18655764 2.43925563 4.22558007 -Cu -1.00435326 4.75141821 4.22558007 -Cu -1.27667409 2.34863641 1.92607918 -Cu -0.91423833 4.84203704 1.92607918 -Cu 2.81440995 1.24669974 7.88224961 -Cu 2.45197419 -1.24670089 7.88224961 -Cu -0.38978749 1.40624555 0.00000000 -Cu 1.92752336 2.18909061 9.80832879 -Cu 4.17092329 3.59533687 0.00000000 +Lattice="5.92954 0.0 0.0 -2.964769999999999 5.135132272755981 0.0 0.0 0.0 7.72984" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=9 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="150 P321 P 3 2\" @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 2.05137150 2.96787281 1.31246267 +Li 2.33360100 0.29260343 1.31246267 +Li 4.50933749 1.87465604 1.31246267 +Li 1.54456749 3.26047624 6.41737733 +Li -0.91339850 2.16725947 6.41737733 +Li -0.63116900 4.84252884 6.41737733 +Li 0.00000000 0.00000000 0.00000000 +Cu 0.90094913 4.39683582 2.99153234 +Cu -1.29347608 3.71695920 2.99153234 +Cu 0.39252695 2.15646953 2.99153234 +Cu 3.35729695 2.97866275 4.73830766 +Cu 3.86571913 0.73829645 4.73830766 +Cu 1.67129392 1.41817307 4.73830766 +Cu 0.00000000 0.00000000 3.86492000 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_1.wide.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_1.wide.xyz index 9edf32d8..b6e86f2e 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_1.wide.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_1.wide.xyz @@ -1,186 +1,158 @@ -22 -Lattice="5.75274 0.0 0.0 0.9186230159505271 7.069102792162946 0.0 0.6232280009919238 2.6528327798137474 7.56194596793876" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=10 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 5.27728476 8.01076904 6.06320155 -Li 5.44996970 3.63207298 0.41899079 -Li 3.79069693 4.85624614 7.79347687 -Li 3.24237333 4.95168404 1.23852500 -Li 5.36182188 6.70160459 0.73345885 -Li 5.12792516 4.35740836 3.07655730 -Li 2.24150861 0.45093224 2.06463206 -Li 5.25621473 5.35460298 5.58170447 -Li 2.32215112 1.69406781 4.45928483 -Li 1.50788131 5.20928633 -0.81341282 -Li 1.59727480 3.06609143 2.25093572 -Cu 5.61318370 2.01349797 4.16306904 -Cu 1.33648484 6.88822799 4.56765810 -Cu 1.28937048 2.77054443 -1.31740064 -Cu 3.10821529 5.65615354 3.77212702 -Cu 4.94028864 7.05084927 3.76417941 -Cu 3.27256688 3.87706157 5.22049300 -Cu 6.92097119 3.93336168 7.98875127 -Cu 1.22780195 5.93481512 2.47742583 -Cu 0.86381930 3.26935814 5.80793672 -Cu 3.15785603 7.04527394 -0.42043512 -Cu 3.92566238 2.21504846 2.61354162 -16 -Lattice="7.41353 0.0 0.0 3.3133132352216546 6.631921476179057 0.0 3.3133132352216546 2.0484715512411187 6.307626080385616" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 7.40631612 5.51245028 5.00632561 -Li 8.24136175 6.04701969 2.41193529 -Li 9.09277669 3.73643287 3.69653948 -Li 5.70856934 6.38607082 1.53067477 -Li 8.26410611 2.15161093 1.66965575 -Li 5.61822599 3.57448556 5.60100165 -Li 10.54189002 6.51757328 4.73600850 -Li 6.51427177 4.02747928 2.92657640 -Cu 3.93616407 3.86365990 2.62648793 -Cu 5.21549566 3.05230919 0.89538140 -Cu 5.06145462 1.87135597 2.86345913 -Cu 8.41781112 7.79821653 5.05229180 -Cu 10.73820497 6.05468577 2.28672513 -Cu 10.21554337 4.30620301 5.85633562 -Cu 12.52825205 7.74565098 5.62839378 -Cu 0.31553005 0.19507794 0.14175380 -18 -Lattice="6.24504 0.0 0.0 -0.2563965877827454 6.9040607313503095 0.0 -2.6246729396230077 -3.1576632162046523 6.672175180939033" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=12 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.55312474 -1.23541620 7.13367086 -Li -2.62165324 0.78684185 5.70026611 -Li 2.66186988 -3.75235247 6.16262383 -Li 3.30121160 -0.78795059 3.53089576 -Li -0.48568629 -0.47860488 6.76146089 -Li -0.26630666 -0.97287419 3.23659412 -Li 3.12452238 3.66502530 2.40150133 -Li -0.84449197 3.31259435 3.81053930 -Li 1.90383547 1.74143266 3.85047293 -Cu -0.32629826 1.05294767 4.74617508 -Cu -1.81109247 -2.11805976 5.41780958 -Cu 4.71364308 1.13671018 2.78898057 -Cu -0.75533702 2.74512985 6.24363805 -Cu 2.72544225 0.83380887 1.67076471 -Cu 1.42717858 5.38845559 1.76916194 -Cu -0.47477425 4.12871163 1.47660574 -Cu 1.35739157 -0.47958368 5.07239775 -Cu 1.41106563 4.32181763 4.18982310 8 -Lattice="5.15088 0.0 0.0 -1.054755707115088 5.546735470094833 0.0 -1.054755707115088 -2.034551026235943 5.1601236900727905" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="12 C2/m -C 2y @ 0.01" pbc="T T T" -Li -0.68079166 3.58785106 2.89424165 -Li 3.72216025 2.13570292 0.76073640 -Li 3.72216025 -0.07566661 2.26588204 -Li -0.68079166 1.37648152 4.39938729 -Cu 0.48016911 -0.72154290 5.05529991 -Cu 2.56119948 -1.45542016 3.97708277 -Cu 2.56119948 4.23372734 0.10482378 -Cu 0.48016911 4.96760460 1.18304092 -12 -Lattice="3.50906 0.0 0.0 1.5920488625678602 3.9616205802293054 0.0 1.1832519226525384 -0.12653760171689143 11.815164117628278" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=14 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 4.12304059 2.23955378 11.54020989 -Li 2.37046380 0.64395658 10.25572905 -Li 2.71403241 1.34331539 6.92418832 -Li 1.12337951 0.33510583 4.99268900 -Li 4.31704552 2.33245069 8.85016168 -Li 1.18608671 1.57239302 1.61360405 -Cu 2.56092002 3.92747097 8.06239506 -Cu 3.10017999 -0.00092449 0.51164150 -Cu 4.46916648 2.93959535 6.14482937 -Cu 1.26998485 2.57744112 3.89730041 -Cu 2.96122085 3.17797639 2.42940214 -Cu 2.93919788 0.79804115 3.21545556 -24 -Lattice="7.37032 0.0 0.0 -3.6851599999999984 6.382884354020525 0.0 0.0 0.0 10.18063" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=15 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" pbc="T T T" -Li 4.86332739 3.57794561 4.57230622 -Li 1.84006451 2.42279226 7.96585023 -Li 4.35208810 0.38214648 1.17876323 -Li 0.66692810 6.00073788 5.60832378 -Li 1.17816739 2.80493874 2.21477977 -Li -1.84509549 3.96009209 9.00186677 -Li 0.02182057 5.05255083 3.16400033 -Li -0.70138766 3.87550611 6.55754332 -Li 0.67956709 3.83771177 9.95108734 -Li 4.36472709 2.54517258 7.01662967 -Li 3.70698057 1.33033352 3.62308668 -Li 2.98377234 2.50737825 0.22954266 -Cu 1.27252481 4.84922533 7.74308889 -Cu -1.15065473 5.06031050 0.95600188 -Cu -0.12187008 2.85623288 4.34954487 -Cu 3.56328992 3.52665148 2.43754111 -Cu 4.95768481 1.53365903 9.22462812 -Cu 2.53450527 1.32257385 5.83108513 -Cu -1.88446590 5.99729495 4.47696971 -Cu -0.56641683 1.75224154 7.87051372 -Cu 2.45088273 5.01623222 1.08342672 -Cu 6.13604273 1.36665213 5.70366029 -Cu 1.80069410 0.38558941 2.31011628 -Cu 3.11874317 4.63064281 9.09720328 +Lattice="2.87728 0.0 0.0 1.2701418279189725 4.623188736907747 0.0 0.9143805017082839 1.4020546782872414 10.119871061139493" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=10 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 2.48904011 2.96292371 5.31037400 +Li 2.05257900 2.78151635 2.56653187 +Li 2.86417685 1.40162842 7.85098180 +Li 3.49049441 4.82774845 3.58404240 +Cu 4.06059599 3.55156862 7.36457425 +Cu 2.09796417 5.41790750 5.57512096 +Cu 3.40757844 4.17158218 9.88721320 +Cu 0.67747314 0.93454828 1.59281205 14 -Lattice="3.3299 0.0 0.0 1.2893503654020946 7.094224455769459 0.0 0.43707464359111053 0.23109085889709644 10.63160042133657" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=16 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.99260273 6.75895394 1.37051217 -Li 2.23042473 2.19267255 9.25423193 -Li 1.07742954 4.41612612 0.09408435 -Li 2.43957869 5.12039587 4.67645616 -Li 2.73867452 0.50271805 7.21073414 -Li 1.79387078 3.14360916 6.76523181 -Li 2.43742936 2.34310729 4.26823460 -Cu 0.89917218 1.59511132 0.92830670 -Cu 2.86360031 6.70194371 10.07476822 -Cu 2.37639285 3.12367422 1.80656407 -Cu 4.10453688 6.97664366 4.49684909 -Cu 1.07566461 0.62595639 3.00670697 -Cu 2.72380457 5.63276127 8.04278020 -Cu 4.10238040 3.90928202 3.25580218 +Lattice="3.53347 0.0 0.0 0.0 8.71818 0.0 -1.4771570713191375 0.0 8.932070167590036" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="10 P2/m -P 2y @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 1.02944421 5.70993363 6.08834466 +Li 1.02686872 5.70993363 2.84372551 +Li 1.02686872 3.00824637 2.84372551 +Li 1.02944421 3.00824637 6.08834466 +Li 1.15315774 0.00000000 6.36600431 +Li 0.90315518 8.71818000 2.56606586 +Li 1.76673500 0.00000000 0.00000000 +Cu 2.79223079 7.04462945 1.68081463 +Cu -0.73591786 7.04462945 7.25125553 +Cu -0.73591786 1.67355055 7.25125553 +Cu 2.79223079 1.67355055 1.68081463 +Cu -0.73857854 2.30025866 4.46603508 +Cu 2.79489146 6.41792134 4.46603508 +Cu -0.73857854 0.00000000 4.46603508 +14 +Lattice="5.02094 0.0 0.0 0.0 7.14185 0.0 0.0 0.0 7.14185" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=12 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="81 P-4 P -4 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 4.73471178 1.12017132 1.49208959 +Li 4.73471178 6.02167868 5.64976041 +Li 0.28622822 5.64976041 1.12017132 +Li 0.28622822 1.49208959 6.02167868 +Li 3.42570351 0.00000000 3.57092500 +Li 1.59523649 3.57092500 0.00000000 +Li 2.51047000 0.00000000 0.00000000 +Cu 3.04100662 4.74652993 1.66661283 +Cu 3.04100662 2.39532007 5.47523717 +Cu 1.97993338 5.47523717 4.74652993 +Cu 1.97993338 1.66661283 2.39532007 +Cu 0.90627565 0.00000000 3.57092500 +Cu 4.11466435 3.57092500 0.00000000 +Cu 2.51047000 3.57092500 3.57092500 +10 +Lattice="5.37473 0.0 0.0 1.637761894940478 5.1400269167661925 0.0 2.064344997767006 -0.6438148092771719 5.165990158493311" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 4.46704468 2.22764910 1.88131258 +Li 5.46484038 4.69525603 2.13098747 +Li 2.45382370 3.69927851 2.85799623 +Li 1.77592788 -0.81770429 0.42505405 +Li 6.53183694 5.67875308 -0.12402354 +Cu 6.09314162 2.11905860 3.75537212 +Cu 1.39451301 1.27852089 1.72591547 +Cu 2.53104473 1.45947907 -0.26158663 +Cu 7.75437664 2.72037904 5.22328616 +Cu 2.84971445 1.33309495 3.50157529 +12 +Lattice="3.9981 0.0 0.0 -1.7142188148014432 6.688429793836572 0.0 0.0 0.0 8.83066" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=14 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 1.13978432 4.82637830 6.23497138 +Li 1.99689372 1.48216340 2.59568862 +Li 2.04223531 0.71141885 6.14445359 +Li 1.18512591 4.05563374 2.68620641 +Li -0.00216970 1.78326648 0.80603439 +Li -0.85927911 5.12748137 8.02462561 +Cu 1.13979357 3.84702229 8.80817361 +Cu 1.99690298 0.50280739 0.02248639 +Cu 0.10140562 2.20875562 4.05478563 +Cu -0.75570379 5.55297052 4.77587437 +Cu 2.10047037 2.90787846 4.95193565 +Cu 1.24336096 6.25209336 3.87872435 +12 +Lattice="3.82901 0.0 0.0 -0.911974479359014 4.047530549482963 0.0 0.0 0.0 15.2809" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=15 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="4 P2_1 P 2yb @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 2.69698947 3.59654943 13.95190637 +Li 0.22004605 0.45098112 6.31145637 +Li 1.21574542 2.80488848 5.41222278 +Li 1.70129010 1.24264207 13.05267278 +Li 3.48709272 1.20886057 10.45103079 +Li -0.57005720 2.83866998 2.81058079 +Cu 2.80125388 0.60816899 3.84800873 +Cu 0.11578164 3.43936156 11.48845873 +Cu 0.72536122 1.00267410 1.70701253 +Cu 2.19167430 3.04485645 9.34746253 +Cu 1.48835703 0.93886316 8.72277017 +Cu 1.42867849 3.10866739 1.08232017 18 -Lattice="6.43675 0.0 0.0 2.336674095719881 7.555071602525795 0.0 3.2140153676806995 2.7247711002179265 7.0764472663992555" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=17 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.13182143 5.81188294 1.45227450 -Li 3.61837676 1.37407369 2.32903783 -Li 1.34183827 1.18515913 0.88969907 -Li 5.70619291 6.53362584 1.07586908 -Li 3.37223600 2.56666912 4.98387812 -Li 8.30411439 4.35142003 6.34062696 -Li 5.70838942 2.47913704 3.63310181 -Li 5.03693503 6.86217969 3.80367108 -Li 9.89419402 6.53210621 6.23777929 -Cu 5.03785677 4.63873115 2.56695365 -Cu 8.14026651 2.76737705 3.13031952 -Cu 8.96850715 7.26784970 3.44023607 -Cu 7.90810721 7.67986360 1.39370487 -Cu 3.78311846 3.45149102 0.94804650 -Cu 7.72687966 7.76997101 6.53452798 -Cu 5.70092302 5.50151411 5.79309534 -Cu 3.48315744 4.95971997 4.26887672 -Cu 3.66066456 8.68833616 4.98903331 +Lattice="6.13999 0.0 0.0 0.0 6.89134 0.0 0.0 0.0 6.89134" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=16 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="89 P422 P 4 2 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 1.23616296 2.90312307 1.53973210 +Li 1.23616296 3.98821693 5.35160790 +Li 1.23616296 5.35160790 2.90312307 +Li 1.23616296 1.53973210 3.98821693 +Li 4.90382704 3.98821693 1.53973210 +Li 4.90382704 2.90312307 5.35160790 +Li 4.90382704 1.53973210 2.90312307 +Li 4.90382704 5.35160790 3.98821693 +Li 3.06999500 3.44567000 3.44567000 +Cu 2.06847237 5.04962663 0.56517671 +Cu 2.06847237 1.84171337 6.32616329 +Cu 2.06847237 6.32616329 5.04962663 +Cu 2.06847237 0.56517671 1.84171337 +Cu 4.07151763 1.84171337 0.56517671 +Cu 4.07151763 5.04962663 6.32616329 +Cu 4.07151763 0.56517671 5.04962663 +Cu 4.07151763 6.32616329 1.84171337 +Cu 0.00000000 6.89134000 0.00000000 24 -Lattice="4.85121 0.0 0.0 -0.5513051359594152 8.370905253833946 0.0 -1.1182954092893236 -0.6756137376752793 10.183296503977818" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=18 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.95521873 6.24189781 1.74308810 -Li 2.24512959 6.23018490 9.72045753 -Li 2.73664704 0.67037944 1.39122568 -Li -0.58703452 4.26948258 9.99744625 -Li 1.66573246 2.39953848 9.66140358 -Li 3.52231668 5.33870607 5.03675825 -Li 4.00804085 -0.09494944 3.64720976 -Li 2.57917735 6.80129893 7.10281163 -Li 1.42095874 2.24280128 6.97710393 -Li 1.65979318 3.56187762 1.88416647 -Li -0.44479661 4.16704586 7.30293785 -Li 3.60344793 0.90186265 6.12358890 -Cu 4.06698925 2.69124789 2.28302583 -Cu -0.53551355 1.17712279 10.19038917 -Cu 1.03711658 1.44223579 3.05430463 -Cu -0.13076504 6.99788189 9.59328241 -Cu 1.03882678 0.55246385 5.17521442 -Cu 1.30211111 4.23618288 5.47246179 -Cu 4.38083528 6.84186344 1.81985997 -Cu 0.15357166 7.01500388 6.53660405 -Cu 2.83124401 0.51435449 8.50461063 -Cu 2.01513766 4.45807649 7.97187249 -Cu 0.23083805 0.32694464 8.05572175 -Cu 1.65039070 6.97706599 4.78840699 -10 -Lattice="3.99522 0.0 0.0 0.0 5.91639 0.0 -0.9934141477068728 -2.958198627920967 7.338955118714267" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=19 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="8 Cm C -2y @ 0.01" pbc="T T T" -Li 0.14353241 -1.36161274 5.90147985 -Li 0.14353241 1.36160691 5.90147985 -Li 1.07071844 1.60820066 1.51757996 -Li 1.07071844 4.30818784 1.51757996 -Li 0.82826222 -0.00000152 3.67277348 -Cu -1.21886603 4.19303895 3.83677344 -Cu -1.21886603 1.72334726 3.83677344 -Cu 3.06971209 1.14999767 0.08401783 -Cu 3.06971209 4.76639224 0.08401783 -Cu 2.90246736 -0.00000073 2.07287393 +Lattice="4.84274 0.0 0.0 0.0 8.91791 0.0 -1.8718213913628474 0.0 10.47136570373399" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=17 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="6 Pm P -2y @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 1.47303650 5.80890809 10.85430878 +Li 1.47303650 3.10900191 10.85430878 +Li 2.00048987 5.80896159 7.89178665 +Li 2.00048987 3.10894841 7.89178665 +Li 0.81259562 5.80894287 1.77989761 +Li 0.81259562 3.10896713 1.77989761 +Li 0.14516758 5.80905256 4.46406257 +Li 0.14516758 3.10885744 4.46406257 +Li 0.51233270 1.35223696 6.48137013 +Li 0.51233270 7.56567304 6.48137013 +Li 0.30292994 7.56795691 9.17317814 +Li 0.30292994 1.34995309 9.17317814 +Cu 2.35248695 7.76794372 1.57757826 +Cu 2.35248695 1.14996628 1.57757826 +Cu 2.97102013 2.83818104 3.01189253 +Cu 2.97102013 6.07972896 3.01189253 +Cu 2.93371085 1.14992971 5.89358933 +Cu 2.93371085 7.76798029 5.89358933 +Cu 1.65847615 7.76675229 3.97930536 +Cu 1.65847615 1.15115771 3.97930536 +Cu 2.52045210 3.30901993 5.21761032 +Cu 2.52045210 5.60889007 5.21761032 +Cu -1.15021576 5.60893911 9.72126094 +Cu -1.15021576 3.30897089 9.72126094 +8 +Lattice="5.07109 0.0 0.0 1.8525615582029964 5.1728971203251755 0.0 1.241533508265554 0.07651452975069628 5.388297567385348" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=18 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 3.34690000 2.59314661 0.34440813 +Li 6.43209925 4.40832179 1.78212446 +Li 4.66599788 1.63843409 3.01009862 +Li 7.09462045 4.60399650 4.53135188 +Cu 0.97760198 2.07553962 0.96899910 +Cu 1.76979574 1.42046233 4.22350713 +Cu 2.24694326 -0.07947098 2.54644315 +Cu 3.35890103 5.09303086 0.36509865 +18 +Lattice="4.36733 0.0 0.0 1.9347146144630771 7.656480884857154 0.0 1.8367515224582887 -0.2719682764810702 9.43591891117315" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=19 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 2.61705089 4.06998084 6.67080308 +Li 3.12505013 0.12230108 1.43944566 +Li 2.61704440 4.80722740 3.77791264 +Li 4.80071207 3.91363439 5.09056974 +Li 4.86933068 7.06846257 8.47856473 +Li 5.06093459 4.75756525 1.52179386 +Li 4.33545859 6.62070022 5.46117017 +Li 6.56647933 1.70084493 9.73933655 +Li 4.58440949 0.53371714 5.70254475 +Cu 6.11121181 1.79478972 7.22853194 +Cu 3.92755054 1.64080348 7.93406975 +Cu 7.05299610 6.45106181 7.42956608 +Cu 2.54606406 2.72667857 1.25906674 +Cu 3.08139833 6.30041570 1.82733835 +Cu 3.71328926 3.72063345 8.89240432 +Cu 5.76499602 4.74964013 8.74472936 +Cu 1.54044464 0.77026048 3.59470295 +Cu 2.67307158 2.04354356 5.13934023 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_3.narrow.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_3.narrow.xyz index 4aeebbf8..70cf443e 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_3.narrow.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_3.narrow.xyz @@ -1,160 +1,172 @@ +16 +Lattice="5.23568 0.0 0.0 -0.8522383424676612 5.978996950369517 0.0 -0.3799231939698678 -2.1784840870176296 7.032912079195551" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=40 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 1.29299821 3.78241443 3.94474632 +Li 3.20407308 3.08069300 5.71821888 +Li 0.63764534 1.84312037 0.87775455 +Li 3.33480522 5.75374197 1.32786866 +Cu 0.15922095 1.97321835 5.24527383 +Cu 0.13416852 0.98186871 3.17007246 +Cu 0.79573868 3.84553703 6.41964918 +Cu 3.09091824 1.81842287 0.39416448 +Cu 2.87500473 3.40380035 2.04638049 +Cu 3.33141509 -0.00822955 3.66683166 +Cu -1.13633299 4.34057694 3.75324294 +Cu -0.22569766 4.14182321 0.40810723 +Cu 1.46521291 -0.59308239 2.15133616 +Cu 2.00165690 3.79512180 -0.04870784 +Cu 4.25583410 0.04583418 5.77218452 +Cu 1.54574641 0.14325685 5.10849705 8 -Lattice="2.82321 0.0 0.0 -1.131381991423626 5.173341286014515 0.0 -0.08265409788141723 -0.6735166439640043 7.579636048842112" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=40 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.93948819 0.67498167 6.49048025 -Li 0.63158739 0.84890552 1.55930774 -Cu 0.73716772 4.27987449 4.75541818 -Cu 0.41633298 0.81323252 4.04975785 -Cu 1.21623242 3.83691807 6.96096038 -Cu -0.27627851 2.87333351 0.40714015 -Cu -0.47217214 2.44106897 5.42349488 -Cu 1.13527481 3.85492627 1.93487719 +Lattice="4.83469 0.0 0.0 -0.18651813342857018 4.831090806640082 0.0 -0.18651813342857018 -0.19385815876534918 4.827199746880424" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=41 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 4.39477756 4.56772470 4.75484437 +Li 1.46570991 1.52338982 1.58579642 +Cu 2.34756968 0.35580497 -0.56178806 +Cu 0.26497289 -0.65601767 2.33510526 +Cu -0.66575172 2.32361538 0.33297541 +Cu 2.69603862 3.70940310 1.48108336 +Cu 3.60263080 1.36604409 2.89428374 +Cu 1.22604077 2.74538201 3.76584720 12 -Lattice="4.28196 0.0 0.0 1.2038376018994899 6.6128872887077765 0.0 1.2038376018994899 2.8492698802365286 5.967573999769907" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=41 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="5 C2 C 2y @ 0.01" pbc="T T T" -Li 2.19518274 1.10035765 1.05126932 -Li 4.49445246 8.03936816 5.42755033 -Li 5.48579760 6.00195546 0.96869063 -Cu 2.17372799 2.21207472 3.29038902 -Cu 4.51590721 5.53974980 5.38908036 -Cu 2.26958096 4.44645646 2.61305206 -Cu 4.42005424 5.18826971 3.08089733 -Cu 4.04409849 3.70569417 1.35116677 -Cu 2.64553671 6.64618441 3.20566916 -Cu 6.64608734 6.40201963 5.48360972 -Cu 0.04354786 1.75524697 2.55299261 -Cu 3.34481760 3.75793621 4.52679695 -20 -Lattice="3.51665 0.0 0.0 1.3909242389296022 8.51772992434358 0.0 0.7741817243113749 1.741828703902293 9.07377107582092" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=42 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.01531415 9.17141468 3.59506802 -Li 2.63164158 8.12256301 8.07247318 -Li 3.76796339 5.39927392 0.93431260 -Li 2.47902637 0.35759901 -0.57218656 -Li 4.38266675 6.31805183 7.08889273 -Cu 0.36397180 1.12755577 1.48418948 -Cu 1.67457366 1.03357520 6.06742747 -Cu 1.54069391 3.15749668 3.80608039 -Cu 3.01508015 7.72127277 1.47417929 -Cu 1.25677949 7.51652600 2.94279818 -Cu 2.62432589 4.54333039 6.99636204 -Cu 3.29903296 2.06218875 4.80532126 -Cu 2.78383695 5.68815045 8.98479458 -Cu 2.00965854 5.11193849 2.68802030 -Cu 3.20589687 3.19955554 2.22009772 -Cu 3.43437601 4.65518562 4.44892168 -Cu 0.86599135 3.13739129 6.52571098 -Cu 5.19270271 6.11039576 4.73291983 -Cu 3.76798651 2.48972235 -0.36571108 -Cu 4.82382369 8.32438635 5.23502602 +Lattice="3.06836 0.0 0.0 1.3310713334519069 4.997079111607356 0.0 0.21174433457907593 -0.028315516866072015 10.751177770750433" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=42 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 1.09084636 1.46885752 2.89437510 +Li 3.16527623 -0.20288305 6.81419968 +Li 1.42803503 2.09346003 7.30909360 +Cu 3.48351108 5.10837629 11.63484825 +Cu 1.42796632 3.32355309 4.53646484 +Cu 2.96215238 5.00781933 4.85190977 +Cu 2.96214712 1.81785404 5.35447465 +Cu 1.86002283 3.47552293 1.61694488 +Cu 4.49638481 3.65329697 10.16965302 +Cu 1.50861670 0.77395672 9.50322298 +Cu 3.40779803 1.87841220 0.54523415 +Cu 2.96218657 3.69950448 8.45672054 +8 +Lattice="3.49263 0.0 0.0 0.0 5.64834 0.0 0.0 -0.024486738636832033 5.648286922176576" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=43 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="36 Cmc2_1 C 2c -2 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 3.80678194 2.07973885 3.55316390 +Li 2.06046694 3.54411441 2.09512302 +Cu 0.75513105 1.83203726 0.77654851 +Cu 2.50144605 3.79181600 4.87173841 +Cu 2.50144605 0.76859895 1.83538655 +Cu 0.75513105 4.85525431 3.81290037 +Cu 3.80973531 4.81392505 0.83080539 +Cu 2.06342031 0.80992821 4.81748153 24 -Lattice="4.41026 0.0 0.0 -1.3937192890475432 7.64031152345484 0.0 0.0 0.0 9.90846" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=43 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="4 P2_1 P 2yb @ 0.01" pbc="T T T" -Li 2.15964736 3.01766939 4.23632739 -Li 0.85689335 4.62264213 9.19055739 -Li 1.08536982 2.25344571 0.55668701 -Li 1.93117089 5.38686582 5.51091701 -Li 0.54597723 6.67062229 7.44044295 -Li 2.47056348 0.96968924 2.48621295 -Cu -0.09181992 2.31209426 7.58410769 -Cu 3.10836064 5.32821726 2.62987769 -Cu -0.46435984 7.57151434 9.55108266 -Cu 3.48090055 0.06879719 4.59685266 -Cu 2.65425662 1.20843293 6.44288892 -Cu 0.36228409 6.43187860 1.48865892 -Cu 2.76033218 5.55309990 7.86353518 -Cu 0.25620853 2.08721163 2.90930518 -Cu 2.11331036 2.83139478 7.98110005 -Cu 0.90323035 4.80891675 3.02687005 -Cu 1.27588273 0.71905722 4.66791217 -Cu 1.74065798 6.92125430 -0.28631783 -Cu 4.36475610 2.49512328 5.29189050 -Cu -1.34821538 5.14518825 10.24612050 -Cu 3.29050555 1.57256483 -0.40436227 -Cu -0.27396484 6.06774670 4.54986773 -Cu -1.11976600 3.10360380 1.37190357 -Cu 4.13630671 4.53670773 6.32613357 -16 -Lattice="5.0393 0.0 0.0 0.0 6.01991 0.0 -0.3163655959269654 0.0 7.624299125120537" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=44 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="3 P2 P 2y @ 0.01" pbc="T T T" -Li 3.62128988 0.93107600 4.29717316 -Li 1.10164452 0.93107600 3.32712596 -Li 0.71319392 4.51364063 6.73860336 -Li 4.00974048 4.51364063 0.88569577 -Cu 1.32996612 4.66708573 4.32071929 -Cu 3.39296828 4.66708573 3.30357984 -Cu 4.48691024 0.91556751 1.28194889 -Cu 0.23602417 0.91556751 6.34235023 -Cu 1.79931358 0.44831955 0.97551535 -Cu 2.92362082 0.44831955 6.64878378 -Cu 0.93597342 2.55880308 0.66989151 -Cu 3.78696098 2.55880308 6.95440762 -Cu 2.71210789 2.62934920 2.12947208 -Cu 2.01082651 2.62934920 5.49482704 -Cu 4.91780562 3.00771860 2.66266219 -Cu -0.19487121 3.00771860 4.96163693 +Lattice="6.74615 0.0 0.0 -2.987184922636547 6.4272154926043115 0.0 -0.6043211474664856 -2.558916198626858 7.586847596382168" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=44 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 0.13199670 5.18321398 0.47380774 +Li 1.76885610 0.21253775 5.61594923 +Li -1.19642251 4.98945260 2.92855504 +Li -0.23058482 2.01844063 5.44065663 +Li 4.24475201 -0.32602781 2.74985215 +Li 2.87837456 4.88897931 5.06165035 +Cu 3.48867392 3.69343741 0.06761171 +Cu 1.77812660 2.97084451 6.82111390 +Cu 0.44650281 2.87114049 3.14521492 +Cu 0.97775683 1.39167800 -0.17869454 +Cu -2.30234181 5.65778227 0.78841382 +Cu 4.22306853 0.34397969 5.15829768 +Cu 4.87935665 2.90538343 1.72138896 +Cu 0.25760570 0.42836866 3.57428377 +Cu -2.58094295 2.38741056 6.21234525 +Cu -0.57081242 1.01696743 1.51097001 +Cu 4.67025315 -0.78105605 7.12288228 +Cu 1.50999911 3.20427122 1.13324818 +Cu 2.40240744 2.43920365 4.67224629 +Cu 4.55949235 2.23945502 3.89953117 +Cu 1.50630258 -2.25020945 5.27567152 +Cu 3.25335159 1.25228391 0.49958102 +Cu 2.95999288 3.77599068 2.82457046 +Cu 2.28040301 1.51618481 2.56687484 12 -Lattice="5.75879 0.0 0.0 2.8793950000000006 4.987258435059787 0.0 2.879394987666126 1.6624194712322964 5.657182615142535" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=45 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 1.55055910 -0.16046521 0.64489619 -Li 1.96514821 3.72466697 0.64489619 -Li 5.12247682 1.42305618 0.64489619 -Cu 6.63867062 2.33030132 2.41346385 -Cu 4.45755454 3.06010829 2.41346385 -Cu 6.18014396 4.58410675 2.41346385 -Cu 6.34779500 2.13471185 4.68660016 -Cu 4.43360718 3.40980920 4.68660016 -Cu 6.49496779 4.42999580 4.68660016 -Cu 9.93942103 5.25200804 3.33306604 -Cu 8.21684687 3.72798016 3.33306604 -Cu 7.75828709 5.98178709 3.33306604 -12 -Lattice="4.91543 0.0 0.0 0.0 6.19397 0.0 0.0 -3.0969849999999988 5.3641353702787" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=46 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" pbc="T T T" -Li 3.00320632 1.23148945 -0.13625869 -Li 4.64168282 5.69622876 1.13463050 -Li 1.36472982 2.36323678 4.36576357 -Cu 0.79753638 3.80062371 2.40051495 -Cu 2.43601289 2.21475122 2.09117921 -Cu 4.07448988 3.27558007 0.87244121 -Cu 2.99146385 4.47258460 2.55920860 -Cu 4.62994084 1.74133804 2.59376758 -Cu 1.35298735 3.07703236 0.21115919 -Cu 1.60259288 0.14675621 2.65580595 -Cu 3.24106938 0.72361147 4.16332700 -Cu 4.87954589 -0.87036768 3.90913779 -8 -Lattice="5.20991 0.0 0.0 2.6049550000000004 4.511914411430585 0.0 2.6049566492884555 1.503972422693995 4.726786973950044" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=47 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="155 R32 R 3 2\" @ 0.01" pbc="T T T" -Li 5.20991130 3.00794369 3.71385874 -Li 5.20991035 3.00794315 1.01292823 -Cu 2.71286642 2.87547561 1.07494888 -Cu 1.36324314 0.91167343 1.07494888 -Cu 3.73875735 0.72476647 1.07494888 -Cu 8.94866773 5.29112036 3.65183810 -Cu 7.92277680 3.14041123 3.65183810 -Cu 6.57315352 5.10421340 3.65183810 +Lattice="5.00671 0.0 0.0 -2.5033549999999987 4.335938049381587 0.0 0.0 0.0 7.75437" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=45 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 3.55360780 -0.38158206 6.30620961 +Li 3.56036586 3.26830566 1.13662935 +Li 0.39609134 1.44921445 3.72141909 +Cu 3.57348018 3.07844230 6.34094531 +Cu 0.55396042 1.55550390 1.17136505 +Cu 3.38262365 -0.29800772 3.75615479 +Cu 0.63812146 0.99580931 6.17904647 +Cu 3.82525286 0.05472517 1.00946699 +Cu 3.04668993 3.28540400 3.59425673 +Cu 2.54938043 1.52457002 4.98933303 +Cu 2.41170367 1.44554278 7.57412355 +Cu 2.54898165 1.36582482 2.40454329 +24 +Lattice="6.44161 0.0 0.0 -3.2208049999999986 5.578597901271878 0.0 0.0 0.0 9.30567" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=46 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="171 P6_2 P 62 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 1.33969545 0.91248959 1.11966659 +Li 3.34119644 3.96214282 4.22155628 +Li 4.98152311 0.70396550 7.32344690 +Li 1.88110955 4.66610832 1.11966659 +Li -0.12039144 1.61645509 4.22155628 +Li -1.76071811 4.87463240 7.32344690 +Cu 2.37655600 1.90161795 3.18539319 +Cu 3.67937645 2.56963106 6.28728288 +Cu 3.60648255 1.10734889 9.38917257 +Cu 0.84424900 3.67697995 3.18539319 +Cu -0.45857145 3.00896684 6.28728288 +Cu -0.38567755 4.47124901 9.38917257 +Cu -0.79325400 4.74598993 4.78052368 +Cu 1.28596985 3.89258105 7.88241430 +Cu -0.49271585 2.51862482 1.67863399 +Cu 4.01405900 0.83260797 4.78052368 +Cu 1.93483515 1.68601685 7.88241430 +Cu 3.71352085 3.05997308 1.67863399 +Cu -1.18473350 4.54295296 2.52312727 +Cu 1.30587378 4.33313073 5.62501696 +Cu -0.12114124 2.28111267 8.72690665 +Cu 4.40553850 1.03564494 2.52312727 +Cu 1.91493122 1.24546717 5.62501696 +Cu 3.34194624 3.29748523 8.72690665 +24 +Lattice="5.67676 0.0 0.0 -2.8383799999999986 4.91621837118735 0.0 0.0 0.0 12.18287" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=47 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="153 P3_212 P 32 2c (0 0 -1) @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 2.22932752 0.70523792 7.34384378 +Li 3.95134229 1.57803530 3.28288752 +Li 2.33447019 2.63294515 11.40480126 +Li 3.34228981 2.63294515 8.89998248 +Li 3.44743248 0.70523792 0.77806874 +Li 1.72541771 1.57803530 4.83902622 +Cu 2.18221864 3.33141737 3.06903429 +Cu -1.13782139 5.14036647 11.19094803 +Cu -1.04439725 1.36065291 7.12999056 +Cu 1.04439725 1.36065291 0.99192197 +Cu -2.18221864 3.33141737 5.05287944 +Cu 1.13782139 5.14036647 9.11383571 +Cu 0.75578367 2.87789966 9.27270642 +Cu -0.03184606 4.13179640 5.21174894 +Cu -0.72393762 2.82274068 1.15079268 +Cu 0.72393762 2.82274068 6.97112106 +Cu -0.75578367 2.87789966 11.03207732 +Cu 0.03184606 4.13179640 2.91016358 +Cu 2.23975828 5.11755816 11.13428429 +Cu -2.71343451 4.29712686 7.07332681 +Cu 0.47367623 0.41775172 3.01237055 +Cu -0.47367623 0.41775172 5.10954319 +Cu -2.23975828 5.11755816 9.17049945 +Cu 2.71343451 4.29712686 1.04858571 16 -Lattice="6.055 0.0 0.0 -0.4198147040480782 6.040428843572699 0.0 -0.4198147040480782 -0.45000487368349773 6.023643102635324" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=48 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="155 R32 R 3 2\" @ 0.01" pbc="T T T" -Li 0.51527446 2.64978773 4.95843109 -Li 2.60768530 4.89267028 1.06521201 -Li 4.70009613 0.84317794 3.01182155 -Li 2.60768530 2.79521198 3.01182155 -Cu 4.59712704 4.18058408 2.40126870 -Cu 3.85178846 2.03134556 5.04126100 -Cu 1.75939899 4.73049622 4.34785836 -Cu 1.36358213 0.71450499 3.62237440 -Cu 3.45597160 1.60706429 0.98238210 -Cu 0.61824355 3.50727677 1.67578474 -Cu -0.54463943 5.12238718 4.29098433 -Cu 5.14782212 4.29307897 0.13202079 -Cu 3.92583098 -0.27310481 5.42782589 -Cu 0.06754848 5.77859941 1.73265877 -Cu 1.28953961 0.15733547 5.89162231 -Cu 5.76001002 1.69297570 0.59581721 -12 -Lattice="5.70437 0.0 0.0 -2.8521849999999986 4.940129332585839 0.0 0.0 0.0 5.87408" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" pbc="T T T" -Li 1.40916393 1.05705874 3.90397525 -Li 3.06304276 3.19122820 3.90397525 -Li 4.08434831 0.69184239 3.90397525 -Cu -0.47191483 2.05214504 2.14856635 -Cu -0.83901728 4.32274704 2.14856635 -Cu 1.31093296 3.50536609 2.14856635 -Cu 1.36104757 3.83034360 5.63242211 -Cu -0.21553392 1.84625576 5.63242211 -Cu -1.14551365 4.20365930 5.63242211 -Cu 3.31621668 2.89825630 1.19873702 -Cu 3.70404025 0.61907330 1.19873702 -Cu 1.53629808 1.42279973 1.19873702 +Lattice="2.92329 0.0 0.0 1.0513978341667918 8.20049407406099 0.0 1.2656712402266308 3.371349513562703 9.447063543168516" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=48 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 4.41276019 9.42536398 5.37183367 +Li 1.90356887 3.48848061 5.12754867 +Li 1.88711708 2.05567917 2.47703423 +Li 2.16664737 6.83902866 5.74903697 +Cu 3.19447959 6.06246395 1.43531220 +Cu 3.62833057 7.49009184 7.66986400 +Cu 2.60871790 4.62070492 7.24780793 +Cu 5.08999893 8.91283567 8.73254623 +Cu 1.83816090 1.65711349 0.00949808 +Cu 2.65256805 10.73771082 7.41962924 +Cu 2.87282680 3.59113111 0.70159184 +Cu 1.69408636 4.54775044 2.42942198 +Cu 3.15576771 5.77132162 3.71645874 +Cu 3.00195375 8.11711510 3.76945865 +Cu 1.42351206 8.27750313 1.42220157 +Cu 4.11323089 10.94555858 9.18406958 +8 +Lattice="3.30624 0.0 0.0 0.0 6.33769 0.0 0.0 -3.168844999999999 5.488600541310601" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li -0.96290041 -0.00000032 3.65906721 +Li 2.34354854 3.16884532 1.82953333 +Cu 0.69041433 4.96379796 2.37303377 +Cu 0.69041433 1.80068350 3.11225825 +Cu 0.69041433 2.74205355 0.00330853 +Cu 1.65522641 0.89837263 0.98434867 +Cu 1.65522641 5.03603273 0.28583918 +Cu 1.65522641 3.57212964 4.21841269 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_3.wide.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_3.wide.xyz index 75cae0dc..e7997f9a 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_3.wide.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_1__29_3.wide.xyz @@ -1,196 +1,188 @@ -20 -Lattice="6.77112 0.0 0.0 0.25262963419400924 6.929216265951511 0.0 0.17540570917924997 1.9986545730997702 7.112007670321701" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.60506825 3.27172754 6.06643871 -Li 6.07895838 7.18827247 3.25400096 -Li 0.91272628 0.92229526 5.09781527 -Li 0.60747635 5.08805185 6.04646179 -Li 4.68225148 4.99460353 6.14904610 -Cu 1.55255020 6.28906320 0.38294819 -Cu 4.29780881 2.03810420 4.69861259 -Cu 3.38048583 6.69644607 1.71884353 -Cu 2.66650628 6.43015966 6.50357755 -Cu 3.68393847 4.29037550 3.96789860 -Cu 6.24460703 2.91465217 5.55502846 -Cu 2.33412123 2.23921134 3.51815017 -Cu 5.36014510 5.53210450 1.52473052 -Cu 1.13571153 0.94510654 2.04154590 -Cu 4.71837319 2.66801183 7.25789699 -Cu 3.01623634 6.49153008 3.98055371 -Cu -0.01692909 2.86041641 1.50009382 -Cu 1.84382910 4.78609202 2.67518026 -Cu 3.25448429 2.27893968 1.16545110 -Cu 5.96545620 4.20996727 3.67507733 +8 +Lattice="4.05679 0.0 0.0 -2.0283949999999993 3.5132831978186734 0.0 0.0 0.0 8.73617" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 2.02839520 1.17109428 8.94814443 +Li -0.00000020 2.34218892 4.75993804 +Cu 0.62624870 1.17100118 6.87838239 +Cu -1.32740258 2.38543532 6.87838239 +Cu 0.70115388 3.47012989 6.87838239 +Cu 0.00000000 0.00000000 1.08597058 +Cu 2.02839520 1.17109428 2.76301644 +Cu 0.00000000 0.00000000 3.38594730 +24 +Lattice="6.52574 0.0 0.0 0.0 8.15272 0.0 -3.098209722660658 0.0 7.715321557583389" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=51 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="13 P2/c -P 2yc @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 3.71114628 2.84678797 0.63759340 +Li 4.52835886 2.84678797 3.22006738 +Li -0.28361601 5.30593203 7.07772816 +Li -1.10082858 5.30593203 4.49525418 +Li 2.57064771 1.73056565 5.78649117 +Li 0.85688257 6.42215435 1.92883039 +Cu 4.08525697 8.02681836 5.06857432 +Cu 1.05603845 8.02681836 6.50440801 +Cu -0.65772669 0.12590164 2.64674723 +Cu 2.37149183 0.12590164 1.21091355 +Cu 0.54988240 3.36343725 5.74239502 +Cu -1.93432699 3.36343725 5.83058732 +Cu 2.87764787 4.78928275 1.97292654 +Cu 5.36185727 4.78928275 1.88473424 +Cu 2.55981002 3.93041490 6.97425181 +Cu 2.58148540 3.93041490 4.59873053 +Cu 0.86772026 4.22230510 0.74106975 +Cu 0.84604488 4.22230510 3.11659103 +Cu 1.01154355 7.03229088 -0.49102004 +Cu 0.70222158 7.03229088 4.34868082 +Cu 2.41598672 1.12042912 8.20634160 +Cu 2.72530869 1.12042912 3.36664074 +Cu 0.85688257 1.70413942 1.92883039 +Cu 2.57064771 6.44858058 5.78649117 +24 +Lattice="4.99715 0.0 0.0 0.0 7.83194 0.0 0.0 0.0 9.74531" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=52 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="30 Pnc2 P 2 -2bc @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 3.93592774 5.59816498 3.40746713 +Li 1.06122226 2.23377502 3.40746713 +Li 3.55979726 5.59816498 8.28012213 +Li 1.43735274 2.23377502 8.28012213 +Li 0.00000000 0.00000000 9.04536968 +Li 2.49857500 7.83194000 4.17271468 +Cu 3.86986842 0.22832925 2.09486256 +Cu 1.12728158 7.60361075 2.09486256 +Cu 3.62585658 0.22832925 6.96751756 +Cu 1.37129342 7.60361075 6.96751756 +Cu 3.70557162 2.55044855 7.06565283 +Cu 1.29157838 5.28149145 7.06565283 +Cu 3.79015338 2.55044855 2.19299783 +Cu 1.20699662 5.28149145 2.19299783 +Cu -0.60823011 6.10421639 1.00150797 +Cu 5.60538011 1.72772361 1.00150797 +Cu 3.10680511 6.10421639 5.87416297 +Cu 1.89034489 1.72772361 5.87416297 +Cu 0.46037793 6.69045511 5.06321869 +Cu 4.53677207 1.14148489 5.06321869 +Cu 2.03819707 6.69045511 0.19056369 +Cu 2.95895293 1.14148489 0.19056369 +Cu 0.00000000 3.91597000 0.63879240 +Cu 2.49857500 3.91597000 5.51144740 16 -Lattice="6.23327 0.0 0.0 0.7704273425274049 6.185474646523592 0.0 0.7704273425274049 0.68042043525429 6.147936615977309" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=51 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 1.29808777 1.18527996 2.88223876 -Li 1.33663413 2.99033038 0.81765159 -Li 3.13260812 0.91793838 0.86103205 -Li 0.51241588 0.45255174 0.40522895 -Cu 4.54373179 4.88994717 2.58864035 -Cu 5.41405386 3.00243683 3.59604432 -Cu 3.64858766 4.12439414 4.57551330 -Cu 4.71626729 0.52181753 -1.05300936 -Cu 1.10074333 -0.53888847 4.70343095 -Cu -0.39870537 4.80237049 0.63448489 -Cu 5.09026034 0.91448862 2.41584153 -Cu 1.53662875 2.94439689 4.64248093 -Cu 3.11174602 4.74201166 0.64318914 -Cu 4.80564456 2.77249699 0.96732618 -Cu 3.34521203 1.44834169 4.29284777 -Cu 1.85070174 4.61226510 2.64926270 -20 -Lattice="4.50101 0.0 0.0 0.0 8.71325 0.0 0.0 -4.356624999999998 7.5458958495247614" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=52 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" pbc="T T T" -Li 0.11212286 1.40345799 6.06493229 -Li 0.11212286 -1.59748943 5.72885998 -Li 0.11212286 0.19403144 3.29799943 -Li 2.17396127 -0.00000044 5.03059748 -Li 1.96519723 4.35662544 2.51529836 -Cu 2.53444807 -2.71294837 6.67683125 -Cu 2.53444807 -0.06920630 1.85799802 -Cu 2.53444807 2.78215467 6.55696243 -Cu 0.53547031 4.25158329 0.46717245 -Cu 0.53547031 6.18287558 3.44839215 -Cu 0.53547031 2.63541744 3.63033049 -Cu 2.62267416 0.64606135 7.40509547 -Cu 2.62267416 -2.37940647 4.40285365 -Cu 2.62267416 1.73334512 3.28384258 -Cu 4.73429195 7.87060074 1.02629541 -Cu 4.73429195 3.88915173 6.30299248 -Cu 4.73429195 1.31012253 0.21660796 -Cu 3.23225675 3.70812481 4.57057779 -Cu 3.23225675 2.90095112 0.92604139 -Cu 3.23225675 6.46079907 2.04927667 -20 -Lattice="6.75661 0.0 0.0 -3.378304999999999 5.851395903463977 0.0 0.0 0.0 7.51181" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=53 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="149 P312 P 3 2 @ 0.01" pbc="T T T" -Li 0.00000000 5.45978889 0.00000000 -Li -1.35001088 3.12150146 7.51181000 -Li 1.35001088 3.12150146 7.51181000 -Li 0.00000000 0.00000000 5.10594928 -Li -3.37830500 5.85139590 2.40586072 -Cu 0.62718469 5.07159149 5.01654672 -Cu -1.32741407 3.85875745 5.01654672 -Cu 0.70023040 2.77244229 5.01654672 -Cu -0.70022972 2.77244229 2.49526328 -Cu -0.62718401 5.07159149 2.49526328 -Cu 1.32741475 3.85875745 2.49526328 -Cu 4.77751853 1.14262899 6.11958090 -Cu 3.37830500 3.56613791 6.11958090 -Cu 1.97909147 1.14262899 6.11958090 -Cu 4.77751853 1.14262899 1.39222910 -Cu 1.97909147 1.14262899 1.39222910 -Cu 3.37830500 3.56613791 1.39222910 -Cu 3.37830466 3.68150462 3.75590500 -Cu 4.87742852 1.08494593 3.75590500 -Cu 1.87918080 1.08494593 3.75590500 -20 -Lattice="2.95347 0.0 0.0 1.1379544177722867 8.317688325007888 0.0 0.5689765493265213 4.158845060932672 10.157492843609216" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="8 Cm C -2y @ 0.01" pbc="T T T" -Li 3.94944419 9.43771528 8.25463994 -Li 3.38046751 5.27887139 1.90285291 -Li 1.90385402 5.81617470 4.09839194 -Li 2.47283110 9.97501904 6.05910091 -Li 0.42693927 2.59216764 0.00000000 -Cu 1.90371031 3.26165480 1.90287932 -Cu 2.47268722 7.42050036 8.25461353 -Cu 2.36978183 3.03781810 4.14399705 -Cu 2.93875891 7.19666243 6.01349580 -Cu 1.46201340 8.22843661 4.58358287 -Cu 0.89303613 4.06959253 5.57390998 -Cu 2.03663918 11.58246746 9.00752042 -Cu 1.46766237 7.42362177 1.14997243 -Cu 1.46203048 5.75617656 7.03047718 -Cu 0.89305353 1.59733205 3.12701566 -Cu 2.37496278 3.57990043 7.27228341 -Cu 2.94394027 7.73874420 2.88520943 -Cu 2.47231081 5.10478113 8.99134461 -Cu 3.04128853 9.26362460 1.16614823 -Cu 1.90371666 4.60938506 0.00000000 +Lattice="3.27518 0.0 0.0 -0.03321528087705793 7.88353002817369 0.0 0.0 0.0 10.1507" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=53 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="6 Pm P -2y @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 1.23615729 1.33240960 2.60562988 +Li 1.23615729 1.33240960 7.54507012 +Li 2.87371908 -0.49909840 3.72535664 +Li 2.87371908 -0.49909840 6.42534336 +Cu 1.20290119 5.50607417 6.22534006 +Cu 1.20290119 5.50607417 3.92535994 +Cu 2.87398001 2.53656520 9.00071603 +Cu 2.87398001 2.53656520 1.14998397 +Cu -0.17490204 2.95920125 6.22560296 +Cu -0.17490204 2.95920125 3.92509704 +Cu 1.41047993 3.81608184 2.37916370 +Cu 1.41047993 3.81608184 7.77153630 +Cu 1.62040079 -0.66951431 9.00063077 +Cu 1.62040079 -0.66951431 1.15006923 +Cu -0.22701668 4.86720551 1.15290128 +Cu -0.22701668 4.86720551 8.99779872 16 -Lattice="6.34943 0.0 0.0 -1.7996120405300708 6.089060504583544 0.0 -1.7996120405300708 -2.4084362708967144 5.592503246088313" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=55 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="155 R32 R 3 2\" @ 0.01" pbc="T T T" -Li -1.79961204 -1.07740962 4.71650752 -Li 5.07298443 -0.37725144 0.87599573 -Li -0.52316647 5.13528529 0.00000000 -Li 1.37510296 1.84031212 2.79625162 -Cu 0.79441433 -1.03657861 2.45168967 -Cu 2.32744961 1.51625764 0.01768238 -Cu -1.21923188 2.06662982 1.39960223 -Cu 3.96943780 3.21258260 3.14081358 -Cu 1.95579159 1.01886452 5.57482087 -Cu 0.42275631 4.26411674 4.19290101 -Cu 0.72609641 3.09866621 0.73588730 -Cu -0.73300750 0.54050525 3.13704199 -Cu 2.76580326 0.05307765 1.73723731 -Cu -0.01559734 2.10605109 4.85661594 -Cu 2.02410951 4.23037866 2.45546125 -Cu 3.48321342 1.01319384 3.85526593 -12 -Lattice="5.36914 0.0 0.0 0.3539160921800144 5.7851844741283776 0.0 1.156939936036689 2.455452315515808 5.274796492665046" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 6.42215714 4.32744604 4.62301363 -Li 0.96652888 4.58012906 1.87319206 -Li 3.47676061 5.81789506 1.74982776 -Cu 2.48977348 2.86987280 2.87555320 -Cu 4.13105951 4.29718859 3.62312584 -Cu 4.82176121 2.59646800 1.72100099 -Cu 1.91100637 2.01243386 0.82136072 -Cu 4.96878038 5.28846240 -0.18499977 -Cu 4.48585980 7.20184010 3.57091960 -Cu 1.39288008 6.68823086 3.14760294 -Cu 3.35855389 3.74033665 0.36428061 -Cu 2.65484157 2.42391121 5.12584099 +Lattice="3.9298 0.0 0.0 0.5230468526394286 6.704959776079495 0.0 1.3342335761756439 1.8934835042225668 9.082499333985254" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 1.98039705 2.93850746 3.75491231 +Li 3.52285552 1.16554614 1.03652025 +Li 4.09115037 5.46246574 4.96036886 +Li 2.85345337 3.89819396 7.81431177 +Cu 1.98063774 2.20147199 6.19898472 +Cu 2.12625439 7.00811479 4.95646248 +Cu 3.19448174 7.03677878 8.25610452 +Cu 1.70965832 0.69229902 2.69129351 +Cu 4.81579724 5.40534893 8.17161638 +Cu 1.27352527 2.99109104 1.34201012 +Cu 3.67206699 1.10103928 3.86548719 +Cu 3.46498646 4.22362535 2.20751781 +Cu 3.82514824 5.48592606 0.31890835 +Cu 1.50002766 5.22382508 2.86248318 +Cu 3.95994736 1.01427912 6.47735152 +Cu 3.94530310 2.98992564 5.29974463 8 -Lattice="3.97005 0.0 0.0 -1.9850262172775575 4.85547891990283 0.0 0.0 0.0 5.63863" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=57 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="38 Amm2 A 2 -2 @ 0.01" pbc="T T T" -Li 1.48080284 0.00000000 4.14366567 -Li 1.48080284 0.00000000 1.49496433 -Cu -0.51089896 1.49100687 3.95882856 -Cu 1.47412557 3.36447205 1.67980144 -Cu 1.47412557 3.36447205 3.95882856 -Cu -0.51089896 1.49100687 1.67980144 -Cu 0.98558409 1.89043168 0.00000000 -Cu -0.99944118 2.96504724 5.63863000 -20 -Lattice="6.50343 0.0 0.0 -3.2517149999999986 5.6321355917338325 0.0 0.0 0.0 9.204" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" pbc="T T T" -Li 3.84597340 3.31850216 3.86062792 -Li 4.20263548 0.64217385 3.86062792 -Li 1.70653613 1.67145958 3.86062792 -Li -0.00000033 3.75475725 8.72523645 -Li 0.00000000 0.00000000 8.65643471 -Cu 0.84352186 4.80036322 1.62960225 -Cu 0.48376057 2.50144262 1.62960225 -Cu -1.32728243 3.96246534 1.62960225 -Cu 4.86441378 1.85849154 8.32530885 -Cu 2.42900964 0.49018391 8.32530885 -Cu 2.46172255 3.28345958 8.32530885 -Cu 0.98911805 2.86399558 6.60905553 -Cu -1.26598110 3.34353644 6.60905553 -Cu 0.27686305 5.05673916 6.60905553 -Cu -0.57386071 2.23425017 4.71678124 -Cu -1.02986789 5.01198846 4.71678124 -Cu 1.60372763 4.01803312 4.71678124 -Cu 1.19341290 0.58232396 6.38606010 -Cu 3.15931654 4.30744773 6.38606010 -Cu 5.40241654 0.74236334 6.38606010 +Lattice="5.04527 0.0 0.0 0.13772538386129035 5.04338984132104 0.0 0.13772538386129035 0.13401570914396588 5.041608957589125" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=55 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 2.41491660 2.34987009 2.28823607 +Li 4.01584699 3.90767894 3.80518562 +Cu 4.83178904 3.91818922 1.07005176 +Cu 4.04862688 1.19517684 4.69292826 +Cu 1.30525055 4.79794641 3.88837166 +Cu 0.01983168 1.77194063 2.71196565 +Cu 1.77182167 2.71024948 -0.10059976 +Cu 2.75760654 -0.05546592 1.69925111 24 -Lattice="6.49437 0.0 0.0 -3.2471849999999987 5.624289401575545 0.0 0.0 0.0 8.1447" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=59 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="145 P3_2 P 32 @ 0.01" pbc="T T T" -Li -0.79822789 5.69977918 4.14223234 -Li 2.08808251 3.46568544 6.85713207 -Li -1.28985462 2.08311418 1.42733261 -Li -0.56610774 4.67427156 1.65539561 -Li 1.08390678 3.77741731 4.37029616 -Li -0.51779904 2.79688994 7.08519589 -Cu 2.87217864 1.50026120 2.11322631 -Cu 3.11035999 2.38677913 4.82812685 -Cu 3.75901637 1.73724907 7.54302658 -Cu 1.05950548 1.58477683 5.57099190 -Cu 4.08988991 3.91434232 8.28589163 -Cu 4.59216058 0.12516969 2.85609136 -Cu 1.32389324 5.35106198 8.31018483 -Cu 0.72502400 1.80223324 2.88038456 -Cu -2.04891723 4.09528358 5.59528429 -Cu 3.18597426 3.77185207 2.98894282 -Cu -1.57365307 0.97922872 5.70384255 -Cu -1.61232217 6.49749858 0.27404228 -Cu -1.25277274 2.39677799 3.92068103 -Cu -0.54512865 5.51083342 6.63558075 -Cu 1.79790042 3.34096795 1.20578130 -Cu -0.04981214 0.09098919 4.21896193 -Cu 3.35088937 5.62193339 6.93386166 -Cu 6.44047680 -0.08863261 1.50406139 +Lattice="8.03509 0.0 0.0 -0.3798493634119951 8.02610651369738 0.0 -3.827618299618569 -4.013051140376483 6.124111506067479" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="43 Fdd2 F 2 -2d @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 5.36388529 1.95543997 0.91755358 +Li 2.29135596 6.07066717 0.91755358 +Li 1.93801484 2.57577881 3.97960933 +Li -2.31786158 5.45033046 3.97960933 +Li -0.18992250 4.01305554 5.45833301 +Li 3.82762149 4.01305449 2.39627726 +Cu -0.16385894 6.18174576 2.32562889 +Cu -0.21598889 1.84436236 2.32562889 +Cu -2.16503307 -0.12855630 5.38768465 +Cu 2.16503662 0.12856002 5.38768465 +Cu 1.12208533 0.27449199 3.34296569 +Cu -1.12208312 -0.27448968 3.34296569 +Cu 7.62402667 2.87924742 0.28090993 +Cu 0.03121415 5.14685928 0.28090993 +Cu 6.30008728 4.27420569 1.69233942 +Cu 1.35515447 3.75190199 1.69233942 +Cu -0.33390007 1.53100714 4.75439518 +Cu 0.33390320 -1.53100386 4.75439518 +Cu 2.94865569 2.51126178 0.58766668 +Cu 4.70658530 5.51484594 0.58766668 +Cu 1.26863793 4.96203206 3.64972243 +Cu -1.64848408 3.06407698 3.64972243 +Cu 3.82762232 4.01305535 4.89752240 +Cu 4.01754599 0.00000104 1.83546665 +12 +Lattice="3.23083 0.0 0.0 -1.3593080463388723 4.734843486870331 0.0 0.0 0.0 10.91736" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=57 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="6 Pm P -2y @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li -0.42423128 3.42258635 7.94418731 +Li -0.42423128 3.42258635 2.97317269 +Li 1.83787682 4.19388999 5.45868000 +Cu 1.19116973 3.98540394 1.14999977 +Cu 1.19116973 3.98540394 9.76736023 +Cu 0.83528745 1.72552091 6.60867431 +Cu 0.83528745 1.72552091 4.30868569 +Cu 2.53231150 0.61067928 7.91043084 +Cu 2.53231150 0.61067928 3.00692916 +Cu 1.13008653 1.72359856 9.35443948 +Cu 1.13008653 1.72359856 1.56292052 +Cu 2.74549853 1.23604415 0.00000000 +20 +Lattice="6.57417 0.0 0.0 0.0 6.88429 0.0 0.0 -3.4421449999999987 5.9619700270191744" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 0.45980928 5.79167470 2.63187828 +Li 0.45980928 1.70917920 3.69979828 +Li 0.45980928 2.82558110 -0.36970653 +Li 2.58913693 -0.00000034 3.97464688 +Li 5.87030780 3.44214534 1.98732314 +Cu 3.98392138 2.77858343 0.48695463 +Cu 3.98392138 5.07328320 2.16284652 +Cu 3.98392138 2.47456837 3.31216887 +Cu 2.46286158 2.48847670 5.03736029 +Cu 2.46286158 1.27756967 -0.36359611 +Cu 2.46286158 6.56038863 1.28820584 +Cu 2.25503301 1.98808898 1.86037849 +Cu 2.25503301 0.83696547 6.75351634 +Cu 2.25503301 -2.82505446 3.31004522 +Cu 0.00204194 1.84437323 6.15380893 +Cu 0.00204194 -2.80939648 4.48233963 +Cu 0.00204194 0.96502325 1.28779149 +Cu 4.64325278 0.41084961 2.46736845 +Cu 4.64325278 1.09991644 5.08409200 +Cu 4.64325278 -1.51076605 4.37247960 +16 +Lattice="6.06585 0.0 0.0 0.0 6.08638 0.0 0.0 0.0 6.8768" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=59 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="34 Pnn2 P 2 -2n @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 0.28931678 4.59589614 5.71444544 +Li 5.77653322 1.49048386 5.71444544 +Li 3.32224178 4.53367386 2.27604544 +Li 2.74360822 1.55270614 2.27604544 +Cu 1.92325235 2.60740884 6.04149230 +Cu 4.14259765 3.47897116 6.04149230 +Cu 4.95617735 0.43578116 2.60309230 +Cu 1.10967265 5.65059884 2.60309230 +Cu 4.72793822 2.66034087 1.23373505 +Cu 1.33791178 3.42603913 1.23373505 +Cu 1.69501322 0.38284913 4.67213505 +Cu 4.37083678 5.70353087 4.67213505 +Cu 3.53646213 1.76048298 4.63784389 +Cu 2.52938787 4.32589702 4.63784389 +Cu 0.50353713 1.28270702 1.19944389 +Cu 5.56231287 4.80367298 1.19944389 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_3__29_1.narrow.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_3__29_1.narrow.xyz index a265e842..40367841 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_3__29_1.narrow.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_3__29_1.narrow.xyz @@ -1,180 +1,172 @@ -8 -Lattice="5.19169 0.0 0.0 0.8966521621247894 5.838064183490701 0.0 2.506318680834217 2.3214466854444153 4.833025030675981" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=60 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 5.57816686 6.81001352 2.49988316 -Li 6.44901653 4.86063342 0.84717902 -Li 2.98232369 7.25161686 3.09674677 -Li 4.61781590 3.77389644 3.09406638 -Li 1.11279448 2.16886695 0.69411229 -Li 7.08966140 4.79361868 3.46914585 -Cu 3.73005318 0.71990540 0.20180779 -Cu 6.12560385 6.81359193 4.94853820 -12 -Lattice="3.60056 0.0 0.0 -0.665743132381164 5.501726850843044 0.0 -0.5869733928025169 -0.9380654184869146 10.469553106206629" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=61 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.94870241 1.34462619 7.12880456 -Li -0.66396441 3.86647937 3.16394501 -Li 0.17607887 1.66305884 1.84724062 -Li 2.93656294 -0.82062018 7.15447695 -Li 2.93655967 0.74781842 4.24447618 -Li 0.87581323 1.54394888 9.87347224 -Li 1.13630458 2.68404503 4.79202439 -Li 2.34372738 3.51168443 10.99731804 -Li 0.54341507 4.44819895 9.21638424 -Cu 2.74680369 2.55279172 8.37659312 -Cu 1.18978460 5.32901669 2.09175703 -Cu 0.47053093 5.00219185 5.44986305 -12 -Lattice="3.85824 0.0 0.0 0.8958738964356225 5.472039388910249 0.0 1.786948354059797 0.7270238738116815 10.44515734583404" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=62 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.65388400 6.07333443 6.78133039 -Li 4.10663190 2.99508818 8.63574796 -Li 1.02740825 3.89072331 -0.08114216 -Li 1.76350304 3.54354160 6.46928341 -Li 2.17751557 1.82183059 10.11627068 -Li 4.24880571 2.45367299 2.11416565 -Li 4.74569299 5.64930318 8.77881633 -Li 2.31967724 3.19965207 3.84967973 -Li 3.16495542 0.45259743 3.56963043 -Cu 2.31968452 1.11172533 1.26114099 -Cu 3.68713025 2.00642023 6.03693328 -Cu 1.88808665 4.87835485 2.04811779 -24 -Lattice="6.95873 0.0 0.0 -3.4793649999999987 6.0264369580768875 0.0 0.0 0.0 10.40188" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=63 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="153 P3_212 P 32 2c (0 0 -1) @ 0.01" pbc="T T T" -Li 5.61057801 0.25380158 8.20585590 -Li 3.93364238 4.73200229 4.73856291 -Li 0.89387462 1.04063308 1.27126888 -Li 6.06485538 1.04063308 5.66331709 -Li 1.34815199 0.25380158 9.13061112 -Li 3.02508762 4.73200229 2.19602410 -Li 1.34994143 2.91544316 8.67732839 -Li 0.27954645 5.73779895 5.21003436 -Li -1.62948788 3.39963181 1.74274138 -Li 1.62948788 3.39963181 5.19184564 -Li -1.34994143 2.91544316 8.65913862 -Li -0.27954645 5.73779895 1.72455161 -Li 1.64591848 1.08301099 6.57842872 -Li 5.19785573 0.88390173 3.11113470 -Li 3.59432078 4.05952425 10.04572171 -Li 3.36440922 4.05952425 7.29074530 -Li 5.31281152 1.08301099 0.35615829 -Li 1.76087427 0.88390173 3.82345128 -Cu -0.94796100 3.02270710 4.11829257 -Cu 1.33560436 3.69412510 0.65099854 -Cu -0.38764336 5.33604171 7.58558555 -Cu 0.38764336 5.33604171 9.75088146 -Cu 0.94796100 3.02270710 2.81629445 -Cu -1.33560436 3.69412510 6.28358743 16 -Lattice="4.74612 0.0 0.0 -2.00356027109181 4.412761817297928 0.0 -0.6556570969905999 -2.5243837841680405 13.827709746096614" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.74168356 0.70264201 13.28058322 -Li 2.19409086 1.64426471 1.64857827 -Li 0.04963624 -1.14596823 9.70841842 -Li 1.64167238 2.29143743 7.46900147 -Li -0.22975614 2.32697908 12.38668678 -Li 2.76873551 2.71450987 4.05986951 -Li -0.83250342 -0.45424863 12.16470364 -Li -0.23771920 0.84315909 4.93254872 -Li 0.53561354 1.73003416 9.86720478 -Li -0.67701340 0.91392388 7.59562319 -Li 4.27127262 -0.08367650 1.92450607 -Li 1.09825627 -0.84203428 6.56512142 -Cu 2.16786203 -0.23559541 8.74183385 -Cu 0.40172143 3.42399866 4.43908754 -Cu 1.74146388 -0.62912275 0.71222661 -Cu -0.08095482 2.32204020 2.47881471 +Lattice="4.53731 0.0 0.0 0.0 4.53731 0.0 0.0 0.0 14.35313" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=60 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="76 P4_1 P 4w @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 2.43292513 1.37672421 12.58690128 +Li 2.10438487 3.16058579 5.41033628 +Li 3.16058579 2.43292513 1.82205378 +Li 1.37672421 2.10438487 8.99861878 +Li 0.05580574 2.37278626 13.88733218 +Li 4.48150426 2.16452374 6.71076718 +Li 2.16452374 0.05580574 3.12248468 +Li 2.37278626 4.48150426 10.29904968 +Li 4.43318554 0.75141211 4.41059915 +Li 0.10412446 3.78589789 11.58716415 +Li 3.78589789 4.43318554 7.99888165 +Li 0.75141211 0.10412446 0.82231665 +Cu 2.45195506 3.64542413 13.63718870 +Cu 2.08535494 0.89188587 6.46062370 +Cu 0.89188587 2.45195506 2.87234120 +Cu 3.64542413 2.08535494 10.04890620 24 -Lattice="6.06873 0.0 0.0 3.0343648505895633 8.455131847014957 0.0 3.0343648505895633 0.8695924307795179 8.410295093201993" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=65 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="44 Imm2 I 2 -2 @ 0.01" pbc="T T T" -Li 5.18737359 8.33112094 4.47506083 -Li 5.18737372 0.99360334 3.93523426 -Li 5.18737372 4.01655610 0.58360383 -Li 5.18737359 5.30816818 7.82669126 -Li 7.47207113 5.10102073 6.41412417 -Li 7.47207060 4.22370355 1.99617092 -Li 7.47207060 2.41998440 3.99600369 -Li 7.47207113 6.90473988 4.41429140 -Li 3.34210601 2.11343341 0.09328447 -Li 9.41083579 7.21129087 8.31701062 -Li 9.41083579 9.01457233 6.31766313 -Li 3.34210601 0.31015195 2.09263196 -Li 3.69169809 8.55329191 1.90634477 -Li 3.69169816 0.77143237 6.50395033 -Li 3.69169816 6.54880069 0.09842400 -Li 3.69169809 2.77592359 8.31187109 -Li 5.70301726 3.13412551 5.89954531 -Li 5.70301726 6.19059877 2.51074978 -Cu 3.80119164 6.28481671 4.12236922 -Cu 3.80119170 3.03990757 4.28792588 -Cu 3.80119170 4.57783548 2.58278312 -Cu 3.80119164 4.74688880 5.82751197 -Cu 8.16702663 2.69980787 6.38108517 -Cu 8.16702663 6.62491641 2.02920993 -12 -Lattice="5.7072 0.0 0.0 -1.470061902031579 5.514621459737314 0.0 -2.118571903779454 -2.757314445375385 6.924480654044787" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=66 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="22 F222 F 2 2 @ 0.01" pbc="T T T" -Li -1.18184153 1.09934330 5.27200666 -Li 3.48523819 1.89851922 1.65247399 -Li 0.75189911 3.61610046 1.65247399 -Li 1.18183733 -1.09934951 5.27200666 -Li 3.26426104 4.58312195 1.51712394 -Li 1.46909350 1.57732359 5.40735672 -Li -1.46909796 -1.57732940 5.40735672 -Li 0.97287581 0.93149789 1.51712394 -Li 2.85359857 -0.00000186 3.46224033 -Cu 2.85359721 -0.00000363 6.76470934 -Cu 2.85359993 -0.00000009 0.15977131 -Cu -0.73503238 2.75730887 3.46224033 +Lattice="3.64887 0.0 0.0 1.8168859577178487 8.960422349953584 0.0 1.3082760980835562 3.4997586715312154 12.482494293795023" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=61 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 1.91279863 3.15696955 0.51793364 +Li 1.88717256 7.54851440 0.48314867 +Li 3.42432692 3.98686459 10.13444350 +Li 3.73203786 1.37275246 -0.37469702 +Li 2.61493426 10.05755908 3.71492511 +Li 4.43238572 2.08872459 6.73651632 +Li 3.54165011 6.54757187 7.19489473 +Li 2.60424853 7.63587681 4.90872091 +Li 3.73724480 3.39809893 2.49354925 +Li 4.42868931 7.28477286 2.94962588 +Li 5.04552362 7.42118076 11.16280880 +Li 3.72189698 9.34721517 1.35695573 +Li 3.71229755 5.58415147 0.80741641 +Li 4.14101129 4.98645523 5.06239414 +Li 5.24877073 5.68852954 9.10212999 +Li 4.29847536 9.78170087 9.07975636 +Li 2.60795931 4.01456347 7.23894670 +Li 2.60793545 2.74335243 4.85694976 +Cu 2.41331121 8.73085588 7.65319825 +Cu 4.25892415 8.95291559 6.24291231 +Cu 5.01272758 10.73570255 11.27751793 +Cu 1.91280801 5.10718952 2.47602382 +Cu 3.22110684 7.55780697 9.45910061 +Cu 3.22108521 9.11971951 11.35348264 +20 +Lattice="3.97547 0.0 0.0 0.0 10.39536 0.0 0.0 -5.197679999999997 9.002645841484604" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=62 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="157 P31m P 3 -2 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 2.43135491 6.17622850 4.60549794 +Li 2.43135491 3.31876754 3.04602181 +Li 2.43135491 6.09804396 1.35112609 +Li 2.43135491 0.90036396 7.65151975 +Li 2.43135491 0.97854850 4.39714790 +Li 2.43135491 -1.87891246 5.95662403 +Li 0.44362071 -0.12267824 2.93901907 +Li 0.44362071 2.71375395 7.42689383 +Li 0.44362071 -2.59107571 7.63937878 +Li 0.44362071 2.60660429 1.36326706 +Li 0.44362071 5.07500176 6.06362678 +Li 0.44362071 7.91143395 1.57575201 +Li 2.43135412 -4.41826294 7.65265588 +Li 2.43135412 0.77941706 1.34998996 +Li 2.43135412 8.83652587 0.00000000 +Cu 2.43135531 -1.63508565 2.83205143 +Cu 2.43135531 3.56259435 6.17059441 +Cu 2.43135531 3.27017131 0.00000000 +Cu 0.78234308 5.19768052 3.00088165 +Cu 0.78234308 -0.00000052 6.00176419 +20 +Lattice="6.04441 0.0 0.0 0.0 8.62113 0.0 -3.022206500108567 -4.310563600327385 6.9263959833837205" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=63 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="23 I222 I 2 2 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 0.12412668 2.89103440 4.73741866 +Li 3.14633223 1.41953200 2.18897732 +Li 2.89807682 7.20159888 2.18897732 +Li -0.12412873 -2.89103248 4.73741866 +Li 2.11331966 1.07581321 4.64018315 +Li 5.13552517 3.23475318 2.28621284 +Li 0.90888384 5.38637774 2.28621284 +Li -2.11332167 -1.07581134 4.64018315 +Li 4.36923258 6.41473973 0.08024368 +Li 1.34702611 -2.10417333 6.84615230 +Li -1.34702908 2.10417610 6.84615230 +Li 1.67517739 2.20639030 0.08024368 +Li -0.00000073 0.00000068 3.36522135 +Li 3.02220423 4.31056572 3.56117463 +Li -3.02220650 0.00000140 6.92639598 +Cu -1.87477777 4.29539901 5.77829321 +Cu 1.14742823 0.01516739 1.14810277 +Cu 4.89698127 -0.01516692 1.14810277 +Cu 1.87477527 4.32573332 5.77829321 +Cu 3.02220500 4.31056500 0.00000000 16 -Lattice="7.32137 0.0 0.0 3.660685000000001 6.340492410505275 0.0 3.6606853852560635 2.1134976925961166 6.399918408789564" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=67 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 1.55830794 -0.04055268 1.48499291 -Li 6.57733586 1.36981060 1.48499291 -Li 2.84641147 5.01123465 1.48499291 -Li 5.99527510 5.04641817 -0.77687586 -Li 7.27477602 2.66885145 -0.77687586 -Li 8.69405874 4.96571512 -0.77687586 -Li 6.39938865 2.97004826 4.04149792 -Li 8.87090819 4.05700902 4.04149792 -Li 6.69381279 5.65392734 4.04149792 -Li 4.08238498 0.61278622 0.78357017 -Li 4.74948918 3.22905599 0.78357017 -Li 2.15018099 2.49865029 0.78357017 -Cu 4.65229886 4.51501910 3.14113563 -Cu 8.40647044 1.77149945 3.14113563 -Cu 8.90534237 6.39446723 3.14113563 -Cu 7.32136976 4.22699480 2.08410719 +Lattice="4.64326 0.0 0.0 1.0510315987491021 8.311045818429285 0.0 1.1777498567641065 3.4224824557767204 7.848606398284518" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 2.93416490 2.79616434 2.73543162 +Li 5.09144394 7.11246276 7.85379197 +Li 5.25579125 2.69038523 4.10974772 +Li 1.25139922 4.68405430 1.78986763 +Li 5.91731932 5.49453821 5.44928193 +Li 3.87839190 5.20465254 3.50843380 +Li 1.58935310 2.37468142 0.43244879 +Li 2.40031643 8.82709593 7.03660057 +Li 3.12879035 6.37588142 0.83653822 +Li 1.88189577 8.43167534 2.78961212 +Li 3.59971507 6.86961411 5.61556878 +Li 0.33483742 0.00270558 0.12678325 +Cu 3.37001989 4.41817013 6.28486183 +Cu 3.95229204 8.85753181 4.13011799 +Cu 4.44644664 2.39290214 6.45632327 +Cu 2.93855934 0.48139253 1.49102095 +16 +Lattice="4.63638 0.0 0.0 1.4383879497092933 6.399470795544823 0.0 1.1433098042125662 1.097615360165551 10.17578338771124" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=65 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="2 P-1 -P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 1.94535210 4.01145212 6.61079130 +Li 5.27272565 3.48563404 3.56499209 +Li 1.54940013 3.07608072 1.05730460 +Li 5.66867762 4.42100543 9.11847879 +Li 3.44269240 2.98062712 8.60844411 +Li 3.77538536 4.51645903 1.56733928 +Li 1.12451023 1.78745027 7.90686353 +Li 6.09356752 5.70963588 2.26891986 +Li 3.35049417 5.68960974 8.56488158 +Li 3.86758358 1.80747641 1.61090181 +Li 3.65231261 1.53834730 4.49894890 +Li 3.56576515 5.95873885 5.67683449 +Cu 5.87234881 5.58102054 4.78963541 +Cu 1.34572895 1.91606562 5.38614798 +Cu 3.95427003 0.60468409 9.20316268 +Cu 3.26380773 6.89240207 0.97262071 +8 +Lattice="2.76068 0.0 0.0 0.0 5.76429 0.0 -1.102816596092602 0.0 8.960167815603832" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=66 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="7 Pc P -2yc @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 0.57286098 1.51250185 0.54591883 +Li 1.95320098 4.25178815 0.54591883 +Li 0.66654040 4.04255595 6.82049408 +Li -0.71379960 1.72173405 6.82049408 +Li 0.66643423 1.16024263 4.56890426 +Li -0.71390577 4.60404737 4.56890426 +Cu 1.95331691 1.96226519 2.58127382 +Cu 0.57297691 3.80202481 2.58127382 12 -Lattice="6.73595 0.0 0.0 3.367975000000001 5.833503818621789 0.0 3.367978378969101 1.9445032237226496 5.550138336494767" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=68 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 4.57679033 4.46168769 3.20847170 -Li 7.31957453 1.73277285 3.20847170 -Li 8.31149201 5.47255106 3.20847170 -Li 6.05642084 6.37489315 2.00833920 -Li 4.92287261 2.05756773 2.00833920 -Li 9.22856022 3.23454888 2.00833920 -Li 4.76241479 2.64131785 5.19387052 -Li 8.80325057 2.80371326 5.19387052 -Li 6.64219413 6.22198200 5.19387052 -Cu 7.08728085 2.60822559 0.87831383 -Cu 7.66947103 4.83365246 0.87831383 -Cu 5.45109973 4.22513051 0.87831383 -24 -Lattice="5.52538 0.0 0.0 -2.7626899999999988 4.785119445562462 0.0 0.0 0.0 16.07085" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="164 P-3m1 -P 3 2\" @ 0.01" pbc="T T T" -Li 4.60449171 1.59504061 0.97690358 -Li 1.84178845 3.19008649 0.97690358 -Li 1.84178983 -0.00000766 0.97690358 -Li 3.68359017 -0.00000766 15.09394642 -Li 0.92088829 1.59504061 15.09394642 -Li 3.68359155 3.19008649 15.09394642 -Li 1.84177519 3.19010563 4.88453236 -Li -0.92091011 4.78509073 4.88453236 -Li -0.92086508 1.59504253 4.88453236 -Li 0.92086508 1.59504253 11.18631764 -Li -1.84177519 3.19010563 11.18631764 -Li 0.92091011 4.78509073 11.18631764 -Li 0.92091978 1.59503774 2.93072199 -Li 0.92088691 4.78514050 2.93072199 -Li -1.84180669 3.19006065 2.93072199 -Li 1.84180669 3.19006065 13.14012801 -Li -0.92091978 1.59503774 13.14012801 -Li -0.92088691 4.78514050 13.14012801 -Cu 1.84179370 3.19007931 7.35776225 -Cu 1.84179343 0.00000048 7.35776225 -Cu 4.60448287 1.59503966 7.35776225 -Cu 0.92089713 1.59503966 8.71308775 -Cu 3.68358630 3.19007931 8.71308775 -Cu 3.68358657 0.00000048 8.71308775 +Lattice="4.77573 0.0 0.0 0.0 6.49192 0.0 -0.6129689157776732 -3.245958597357288 7.240826215297026" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=67 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="5 C2 C 2y @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 4.97644540 3.29185489 1.33497665 +Li -0.81368432 0.04589577 5.90584957 +Li 3.92451397 0.53366417 2.22003297 +Li 0.23824711 3.77962471 5.02079324 +Li 1.01381176 -0.35383711 3.95897459 +Li 3.14894932 2.89212341 3.28185162 +Li 2.33221679 4.91156433 1.68581785 +Li 1.83054430 1.66560508 5.55500837 +Li 2.38786500 0.52812418 0.00000000 +Cu 2.64960724 -1.90046511 5.04614627 +Cu 1.51315385 1.34549434 2.19467994 +Cu 2.38786500 3.06366104 0.00000000 +8 +Lattice="4.50211 0.0 0.0 -1.299426345482759 4.8267891006615695 0.0 -1.789703040119341 -1.6936401600269302 6.515190823101925" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=68 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 1.30923584 3.03458414 2.35001304 +Li -0.87608606 -0.13001842 5.69283301 +Li -0.85069740 2.46489197 6.43832721 +Li 3.28175145 2.22004117 0.69603478 +Li 0.08737184 -0.01628979 1.46062434 +Li 1.91553132 0.60949960 3.37041180 +Cu -0.33605374 1.54883519 3.92063465 +Cu 1.33276266 2.45199304 5.22037939 +12 +Lattice="6.5038 0.0 0.0 2.1993075173958756 6.17088540097983 0.0 2.9776155198572396 1.956101001071537 5.645805124117572" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 9.14290923 2.65259331 5.36415284 +Li 2.00238281 1.30521957 1.50051837 +Li 7.78870059 4.99097220 4.72768655 +Li 9.67020189 7.21713591 3.98063305 +Li 5.34842522 5.78689888 3.28555145 +Li 3.90004815 5.05770132 5.44435602 +Li 4.98688396 2.15074632 4.08310329 +Li 7.08328834 3.94684369 2.33978424 +Li 5.31964297 5.16744687 0.65777187 +Cu 3.27423848 3.41634279 1.91948341 +Cu 5.19614455 2.23845327 1.46234878 +Cu 5.97811798 6.52031706 5.59108598 diff --git a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_3__29_1.wide.xyz b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_3__29_1.wide.xyz index 048be4ca..e750a82d 100644 --- a/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_3__29_1.wide.xyz +++ b/tests/assets/cli_rss/run_iter_1/initial_random_configs.Z_3_3__29_1.wide.xyz @@ -1,208 +1,200 @@ +12 +Lattice="3.91299 0.0 0.0 1.2305851798058063 4.423406181591547 0.0 1.265160141223677 0.39631819067667395 12.199199931540496" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=70 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 4.50461771 2.12130020 2.75942609 +Li 2.54764352 0.28240848 3.04688559 +Li 3.48777885 0.92493029 6.43877798 +Li 2.57778152 1.97561812 0.87373354 +Li 4.67800990 1.80306022 10.54320856 +Li 3.95203064 4.38783988 10.82757069 +Li 2.76186759 4.99544049 8.26564965 +Li 2.70189173 3.51291148 5.86920588 +Li 5.79951355 4.21056289 12.78846399 +Cu 4.71571190 3.43784748 8.18573147 +Cu 2.72152481 2.71025220 9.27866633 +Cu 1.53128930 1.48711229 4.98758312 16 -Lattice="5.14893 0.0 0.0 -1.71630937381962 7.558210603723537 0.0 -1.71630937381962 -3.7791050111170046 6.54560255783906" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=70 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li -1.55524503 2.43177470 3.98624119 -Li 1.87737479 2.89013692 0.11285862 -Li 0.16106522 6.01540344 2.44650339 -Li 2.95630397 0.85241129 1.82212295 -Li 1.23999425 5.55400065 -0.17285234 -Li -0.47631542 4.93090539 4.89633130 -Li -2.21723813 4.78872818 2.83747027 -Li 1.21538169 2.70652542 2.72842511 -Li -0.50092847 3.84206259 0.97970717 -Li 1.78078006 0.85175161 5.21378190 -Li -1.65184002 -1.16203726 4.67634931 -Li 0.06447007 0.31028736 3.20107326 -Cu -0.29232116 -0.98883044 1.09513887 -Cu 1.42399030 3.32510271 5.14168078 -Cu 3.14029956 -2.33627169 6.85438547 -Cu 6.62093031 0.00000000 0.00000000 -16 -Lattice="6.15344 0.0 0.0 0.43957253443085265 7.129481797955166 0.0 0.34427538163810567 2.0830118356375635 7.259720738037502" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=71 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 4.98586109 5.52107236 3.56160012 -Li 2.25784259 3.94661670 0.22089878 -Li 5.08393921 2.82972472 6.61746559 -Li 2.10544044 2.21403189 2.28606210 -Li 1.12619090 4.31624271 6.00549291 -Li 3.32179924 8.45071589 6.20888269 -Li 4.01512413 2.64775942 4.14477349 -Li 0.87142092 0.37151043 0.74590146 -Li 4.98766605 5.72162972 6.25413399 -Li 0.43489037 7.70143964 5.35339212 -Li 5.06039322 1.94155770 1.75760743 -Li 3.81377900 6.86378438 1.53334086 -Cu 6.32670752 5.28188314 0.56953453 -Cu 2.71690201 4.53728105 2.97794325 -Cu 4.40859653 4.34904487 1.43014030 -Cu 2.57513786 6.38975828 5.00683628 +Lattice="5.08072 0.0 0.0 -0.5625363136140185 5.842772247825988 0.0 0.0 0.0 10.02815" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=71 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="4 P2_1 P 2yb @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 2.52171067 5.52165173 9.22144249 +Li 1.99647302 0.32112052 4.20736749 +Li -0.68422168 4.02636011 7.07362135 +Li 5.20240537 1.81641214 2.05954635 +Li 1.78430068 4.16011110 5.98786653 +Li 2.73388301 1.68266115 0.97379153 +Li 0.95525150 3.54249911 0.15549148 +Li 3.56293219 2.30027314 5.16956648 +Li 3.97430103 5.54848233 4.88379429 +Li 0.54388266 0.29428992 -0.13028071 +Li 2.05483850 2.38638801 8.00549220 +Li 2.46334518 3.45638424 2.99141720 +Cu 0.27261445 1.31894507 6.61470813 +Cu 4.24556924 4.52382718 1.60063313 +Cu 3.22087419 0.49077885 6.86091426 +Cu 1.29730950 5.35199340 1.84683926 24 -Lattice="5.26869 0.0 0.0 1.3724905725624867 7.117354279409385 0.0 0.7757200064097582 3.4714057373100156 10.963448306086308" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=72 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.33269971 6.34779254 3.36213657 -Li 5.16906957 5.03717174 4.15417226 -Li 4.29046160 2.32147231 0.28635540 -Li 1.64482353 8.03813843 6.46942889 -Li 6.04854193 5.48837713 6.67066079 -Li 6.04639217 7.96006235 9.52307485 -Li 4.33492649 7.22002074 5.50671972 -Li 5.92332034 4.06866947 1.53979000 -Li 0.66285416 6.75613600 1.28011744 -Li 3.28688710 3.90719329 2.57626673 -Li 2.65105778 9.87552963 9.85697435 -Li 4.95114615 1.79901948 2.85160387 -Li 3.79550974 3.70310802 10.10603429 -Li 1.89197515 2.28216193 4.32617012 -Li 3.63954414 7.90289342 8.30088827 -Li 1.56440513 5.37426486 9.25162645 -Li 3.41689143 5.41017718 7.28770997 -Li 4.97170214 3.24540309 7.71918854 -Cu 2.36654702 5.39708350 11.61941883 -Cu 3.51217622 6.13623691 1.16803372 -Cu 2.70945791 4.25116159 0.12298029 -Cu 2.50882755 4.57311448 5.11410329 -Cu 4.03993152 8.00367489 2.40257392 -Cu 4.20418414 9.67166938 6.62680261 -24 -Lattice="4.29333 0.0 0.0 -1.6757830019248112 9.081063263878292 0.0 -1.6681737802007677 -3.888136660332015 11.461923596379139" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=73 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.50136743 5.14255963 1.15326093 -Li -1.30464992 2.47891056 6.24735813 -Li -0.53665118 7.32638925 2.46367056 -Li 2.53857366 -1.55307259 7.48842542 -Li 0.99449202 4.42873555 4.13272951 -Li -0.25011375 1.47064403 3.97553611 -Li -0.84485163 0.68055434 8.70203796 -Li -1.14840192 5.85173780 8.33187972 -Li -0.95745421 3.16400308 9.84882405 -Li -3.10981080 1.64756465 10.78211805 -Li 1.62273565 0.95668007 2.09986223 -Li 1.53476544 -2.47857364 10.76199779 -Li 0.90309377 7.03441666 4.83420726 -Li 3.13394434 3.65676489 2.67782285 -Li 0.99627869 4.87309750 7.01560044 -Li -1.15039136 5.38971380 5.46161576 -Li 1.13019018 2.45329284 8.20571833 -Li 1.37286470 8.18804253 0.74513392 -Cu 1.30211703 -0.42270006 9.35459163 -Cu 1.36346416 2.88139773 0.52562892 -Cu -0.64682145 -1.56637491 9.78302917 -Cu -2.69617193 4.77773908 10.64493373 -Cu 1.89655062 0.34594178 4.58941266 -Cu 0.36491285 0.61836578 6.28366722 +Lattice="4.69521 0.0 0.0 0.7207912297204525 8.830240617064637 0.0 0.1467682232065826 2.7955126502417094 9.074309443428485" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=72 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 0.31285845 2.49598279 8.30478804 +Li 1.07177446 6.75157661 4.46056211 +Li 3.38945437 4.21046826 4.33698362 +Li 5.57981381 0.96009998 3.52206889 +Li 3.82742855 8.09578892 7.61308338 +Li 2.05353610 2.36195863 6.24535264 +Li 0.48461446 4.59842309 6.35536866 +Li 1.04636767 6.05067924 8.65198564 +Li 2.78226208 4.02308953 8.24521611 +Li 1.28402799 5.91717159 -0.18613314 +Li 3.31650663 0.70354674 1.73325209 +Li 1.61351807 8.74892159 6.19463179 +Li 0.97954895 5.06188697 2.35667711 +Li 3.45337334 6.59767025 3.07729434 +Li 3.57045486 7.20501711 0.44914928 +Li 3.95040877 8.85254387 4.47667808 +Li 2.83096029 5.93420739 6.33861295 +Li 1.31319122 7.69234700 1.84799491 +Cu 1.69379864 10.05760305 1.03800209 +Cu 4.42924163 2.93051318 1.96212795 +Cu 2.14724964 2.85454555 2.23894793 +Cu 3.38342743 4.81582503 1.16098530 +Cu 1.04184924 3.36390226 4.19048525 +Cu 4.40109940 1.99564649 5.46832134 +20 +Lattice="5.54536 0.0 0.0 0.0 7.87922 0.0 0.0 -3.9396099999999983 6.823604682006426" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=73 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="156 P3m1 P 3 -2\" @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 0.37689816 1.33153775 3.78029337 +Li 0.37689816 0.00001142 6.08660283 +Li 0.37689816 -1.33154800 3.78031248 +Li 5.54282854 2.33107512 1.34584139 +Li 5.54282854 5.54814961 1.34584958 +Li 5.54282854 3.93960527 4.13191372 +Li 2.66766474 3.93961985 4.43620214 +Li 2.66766474 2.06754633 1.19370980 +Li 2.66766474 5.81166382 1.19369274 +Li 4.28654997 7.87922512 1.78336341 +Li 4.28654997 2.39516942 5.93192741 +Li 4.28654997 1.54443546 -0.89168614 +Li 3.07022627 3.93960567 -0.70870299 +Li 3.07022627 6.52317196 3.76615009 +Li 3.07022627 1.35605237 3.76615759 +Cu 1.55857777 -2.17847393 5.80682276 +Cu 1.55857777 -0.00000906 2.03357954 +Cu 1.55857777 2.17848299 5.80680707 +Cu 0.49007507 3.93961000 6.82360468 +Cu 3.88884618 3.93961039 2.27453467 16 -Lattice="5.91818 0.0 0.0 2.1667431696074506 6.069524226770947 0.0 0.8991252947449007 1.7151915204920394 7.392564412467578" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=74 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.36485600 0.22627012 -0.04455794 -Li 2.07577106 2.77957610 3.01501895 -Li 5.38656191 3.16697614 3.59889848 -Li 2.82412367 4.78512689 4.66052395 -Li 3.89336471 4.17710052 1.58919657 -Li 6.82055871 5.80082040 6.45789884 -Li 3.57802224 1.73200599 4.99874486 -Li 6.55883634 4.60470297 1.63708856 -Li 2.17452254 2.80090125 0.02681801 -Li 0.79980175 0.43896263 2.58702718 -Li 4.60293221 0.52681803 -0.17360920 -Li 6.27354645 7.17378477 2.41685034 -Cu 5.07846065 5.62037754 3.97473941 -Cu 8.19389477 7.21075399 4.91646784 -Cu 1.12845335 3.13504447 5.46774320 -Cu 4.97315212 4.24322665 5.81712762 -24 -Lattice="5.70797 0.0 0.0 -1.4362564953582282 8.834553388323673 0.0 0.0 0.0 10.07325" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=75 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="6 Pm P -2y @ 0.01" pbc="T T T" -Li 0.44112124 6.69816225 7.27066938 -Li 0.44112124 6.69816225 2.80258062 -Li 2.55733595 8.12313949 6.38663189 -Li 2.55733595 8.12313949 3.68661811 -Li 3.79728464 3.98268911 8.71047929 -Li 3.79728464 3.98268911 1.36277071 -Li 3.95576693 5.39517606 6.38663491 -Li 3.95576693 5.39517606 3.68661509 -Li 1.46384541 4.35581294 6.38689380 -Li 1.46384541 4.35581294 3.68635620 -Li 0.65747752 3.00772989 8.72257324 -Li 0.65747752 3.00772989 1.35067676 -Li -0.66242213 2.69182923 3.68657983 -Li -0.66242213 2.69182923 6.38667017 -Li 2.50024079 1.84915772 3.36859352 -Li 2.50024079 1.84915772 6.70465648 -Li 4.94476978 0.71890471 1.53244453 -Li 4.94476978 0.71890471 8.54080547 -Cu 1.67292491 5.28338097 8.92325252 -Cu 1.67292491 5.28338097 1.14999748 -Cu -1.41701913 6.43477064 1.15084363 -Cu -1.41701913 6.43477064 8.92240637 -Cu 0.47677289 0.47547831 3.88663055 -Cu 0.47677289 0.47547831 6.18661945 -12 -Lattice="4.88242 0.0 0.0 -2.441209999999999 4.228299751945219 0.0 0.0 0.0 12.85529" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=76 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="154 P3_221 P 32 2\" @ 0.01" pbc="T T T" -Li 1.85385536 1.24987018 5.41509294 -Li 2.87307299 0.98055075 1.12999670 -Li 2.59670165 1.99787882 9.70018918 -Li 0.15549165 2.23042093 7.44019706 -Li -0.58735464 2.97842957 11.72529330 -Li 0.43186299 3.24774901 3.15510082 -Li 0.43194648 0.74815324 12.85529000 -Li -2.00926352 3.48014651 4.28509624 -Li 4.01852705 0.00000000 8.57019376 -Cu 1.65255148 2.86230312 12.85529000 -Cu -0.78865852 1.36599663 4.28509624 -Cu 1.57731705 0.00000000 8.57019376 +Lattice="3.79511 0.0 0.0 0.0 9.11182 0.0 0.0 -4.555909999999998 7.891067594711125" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=74 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 1.16557468 -0.49150250 1.47933055 +Li 1.16557468 3.52052387 6.72574787 +Li 1.16557468 -3.02902000 7.57705597 +Li 3.62930202 6.69070145 2.89924215 +Li 3.62930202 3.25565192 4.34469635 +Li 3.62930202 3.72137663 0.64712909 +Li 2.26713761 1.91469544 2.12035748 +Li 2.26713761 6.31818884 0.59799615 +Li 2.26713761 5.43484572 5.17271396 +Li 3.61727760 0.20504374 3.71541212 +Li 3.61727760 1.23574685 6.21093462 +Li 3.61727760 -1.44079059 5.85578845 +Cu 1.73507951 -1.43071110 4.21022782 +Cu 1.73507951 1.62510130 4.54692153 +Cu 1.73507951 -0.19439020 7.02498584 +Cu 2.32895578 4.55591046 2.63035560 20 -Lattice="7.41565 0.0 0.0 0.5697576757165477 7.393729851263304 0.0 0.5697576757165477 0.5275415490360456 7.374885831489375" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=77 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 0.46206200 4.80229679 1.74705735 -Li 2.11458510 0.30048284 4.66540514 -Li 4.82360259 1.74914943 -0.03315896 -Li 4.39198127 5.95348674 5.82464206 -Li 6.55359231 3.89998512 5.52272603 -Li 6.27333243 6.08960138 3.49599973 -Li 3.35465591 3.46936113 6.03212857 -Li 6.50352061 2.86344291 3.03012745 -Li 3.71685016 6.23638267 2.63994584 -Li 5.47162652 4.28297198 0.63753086 -Li 1.35910731 5.38311599 4.22656846 -Li 4.69070668 1.00167279 5.06783127 -Li 0.29550458 2.32989047 0.67494218 -Li 0.85968209 0.23013392 2.27579537 -Li 2.34570762 0.68147156 0.06716972 -Cu 2.47940511 5.66043239 0.54543033 -Cu 1.13560643 2.39924644 5.60708956 -Cu 5.83419768 0.68939236 1.99306658 -Cu 4.62052846 4.27817095 3.98307554 -Cu 2.76330814 2.55856116 2.38207927 +Lattice="4.65793 0.0 0.0 -1.9906382613351004 5.976267075600686 0.0 0.0 0.0 15.61061" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=75 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="3 P2 P 2y @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 3.49371562 0.68344770 14.21526031 +Li -0.82642388 5.29281938 14.21526031 +Li 0.51015467 4.08578854 0.61626630 +Li 2.15713706 1.89047854 0.61626630 +Li 1.46853661 5.23750365 10.48964930 +Li 1.19875513 0.73876343 10.48964930 +Li 1.16721428 -0.68756654 8.19742635 +Li 1.50007746 6.66383361 8.19742635 +Li 0.00884253 4.53146507 3.28009045 +Li 2.65844921 1.44480201 3.28009045 +Li 0.16915827 2.30516036 12.43287520 +Li 2.49813346 3.67110672 12.43287520 +Li 2.49810744 3.67095552 6.49850337 +Li 0.16918430 2.30531156 6.49850337 +Li -1.99063826 5.97626708 5.10340501 +Cu 2.31291248 3.72279366 2.30987386 +Cu 0.35437926 2.25347342 2.30987386 +Cu 2.48134703 1.19834494 5.83584703 +Cu 0.18594471 4.77792214 5.83584703 +Cu 0.00000000 0.00000000 2.60346104 +16 +Lattice="7.6324 0.0 0.0 -3.102927313726121 6.9731895030704845 0.0 -3.102927313726121 -2.9421436802674408 6.32211692476458" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=76 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="80 I4_1 I 4bw @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li -1.07284759 2.46829108 2.94551916 +Li 4.08944556 0.52992814 1.75675634 +Li 1.89166555 2.79672286 1.90008253 +Li -1.97799490 2.21701827 5.96325207 +Li 0.17928025 -0.16611406 2.89109332 +Li 2.18892847 -1.37216914 5.63277732 +Li -1.67264295 -1.72122316 5.81079991 +Li 4.04085167 5.14060656 -0.44798773 +Li 4.50619474 3.17011189 1.33892005 +Li -2.19904666 0.28893377 4.08609670 +Li 2.65820598 5.38529043 1.85851587 +Li -0.35105790 3.03142183 0.40544242 +Cu 3.45961808 -1.30175004 3.47954016 +Cu -1.41475611 4.93116503 2.21267644 +Cu -4.36715138 1.84325989 5.02947477 +Cu 3.30908604 3.80167801 3.82380029 24 -Lattice="4.8726 0.0 0.0 -2.4362999999999992 4.219795382480056 0.0 0.0 0.0 18.41118" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=78 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="144 P3_1 P 31 @ 0.01" pbc="T T T" -Li 2.08864048 3.28835995 11.74006383 -Li 0.98047651 0.16463574 17.87712322 -Li 4.23978301 0.76679970 5.60300261 -Li 2.58205311 0.67938368 3.47364654 -Li 2.99320992 1.89643175 9.61070592 -Li 1.73363697 1.64397996 15.74776715 -Li 0.10967004 2.23466438 7.81663401 -Li 0.44618861 3.19744066 13.95369524 -Li -0.55585939 3.00748615 1.67957462 -Li 1.79711794 1.93686540 5.73019072 -Li 2.29666639 0.58791708 11.86725011 -Li 3.21511568 1.69501289 18.00431133 -Li 2.37096769 3.37074639 3.51569215 -Li -1.66833609 4.58774086 9.65275153 -Li -0.70263233 0.48110394 15.78981092 -Li 0.94214547 3.14387922 17.84866138 -Li -0.75745200 3.46377769 5.57454260 -Li -0.18469347 1.83193386 11.71160199 -Cu 4.37902535 0.50247678 1.45666863 -Cu 2.24792967 3.54110881 7.59372801 -Cu 0.68194498 0.17620979 13.73078740 -Cu 1.51252569 1.62715479 1.42242383 -Cu 2.70717977 0.49630828 7.55948322 -Cu 3.08919454 2.09633232 13.69654445 +Lattice="8.09428 0.0 0.0 -4.047139999999998 7.009852105344306 0.0 0.0 0.0 8.94322" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=77 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="171 P6_2 P 62 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 1.32814103 0.24190299 2.29839770 +Li 3.59256443 5.73869674 5.27947074 +Li 7.22071576 1.02925168 8.26054377 +Li 2.71899897 6.76794912 2.29839770 +Li 0.45457557 1.27115537 5.27947074 +Li -3.17357576 5.98060043 8.26054377 +Li -1.67119969 6.02312499 4.46231799 +Li 2.00463829 5.44559099 7.44339103 +Li -0.33343982 2.55098893 1.48124496 +Li 5.71833969 0.98672711 4.46231799 +Li 2.04250171 1.56426112 7.44339103 +Li 4.38057982 4.45886318 1.48124496 +Li 2.71801025 2.34723426 1.19906669 +Li 4.72090018 3.48236905 4.18013973 +Li 4.70251078 1.18024810 7.16121276 +Li 1.32912975 4.66261785 1.19906669 +Li -0.67376018 3.52748306 4.18013973 +Li -0.65537078 5.82960401 7.16121276 +Cu 6.64885730 2.51082318 6.32977770 +Cu 2.89714881 -0.00363881 0.36763163 +Cu 2.59541510 4.50266704 3.34870466 +Cu -2.60171730 4.49902893 6.32977770 +Cu 1.14999119 7.01349092 0.36763163 +Cu 1.45172490 2.50718506 3.34870466 +20 +Lattice="7.58942 0.0 0.0 2.7453987797656914 7.075456273376371 0.0 2.7453987797656914 1.8795635833735824 6.821240518594613" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=78 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 7.76847395 1.89133650 -0.07282084 +Li 3.21312006 7.08603286 1.84272675 +Li 4.57342295 1.67195548 6.34192491 +Li 8.19204274 5.31432581 1.18090748 +Li 5.34089448 6.71475676 4.80968329 +Li 7.91782561 2.65660643 5.19582963 +Li 3.88214413 1.06122538 0.72921721 +Li 2.32255434 3.26295345 0.82938304 +Li 2.39368588 1.56247422 2.92539609 +Li 5.62385203 5.87090669 1.80095620 +Li 5.10700611 4.05076445 5.18155345 +Li 7.50769625 2.56486557 2.52876687 +Li 3.69819358 4.32653758 2.89485057 +Li 5.01111951 2.02243111 3.40208416 +Li 5.37132529 3.29096243 1.04601813 +Cu 8.75872655 4.99666142 5.45738532 +Cu 9.31084034 5.78219738 3.36740497 +Cu 7.82666615 6.95030204 4.67991124 +Cu 12.42374237 8.50558174 6.47889337 +Cu 10.36036683 7.09294706 5.40285769 12 -Lattice="3.66003 0.0 0.0 -0.8090504729332318 4.709775416073097 0.0 0.0 0.0 15.24234" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=79 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="6 Pm P -2y @ 0.01" pbc="T T T" -Li 0.12126352 4.39020632 13.88931558 -Li 0.12126352 4.39020632 1.35302442 -Li 0.94678585 2.61305358 8.97116729 -Li 0.94678585 2.61305358 6.27117271 -Li 1.94074880 2.77917819 2.52955168 -Li 1.94074880 2.77917819 12.71278832 -Li 2.37775620 1.07352643 10.66591734 -Li 2.37775620 1.07352643 4.57642266 -Li 1.49250588 1.94828432 0.00000000 -Cu 0.11072617 3.90279213 11.43270917 -Cu 0.11072617 3.90279213 3.80963083 -Cu 2.74749002 0.58298071 7.62117000 +Lattice="5.27087 0.0 0.0 1.108539880795718 5.880445110115851 0.0 1.2552963211615007 2.517769269816195 7.0222951918975625" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=79 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=1 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 2.51692964 0.63564406 2.66556073 +Li 3.93162880 5.52040324 5.15649102 +Li 4.33213812 2.85779621 4.77703077 +Li 4.30648202 3.10687962 2.08865390 +Li 3.34122629 1.41749652 0.21626492 +Li 6.67994619 2.47120682 6.33942684 +Li 1.53287127 3.71742962 1.22399659 +Li 6.70813930 5.21308415 6.14378570 +Li 3.71838003 4.70892201 -0.01317734 +Cu 5.47554611 0.88324496 1.63832464 +Cu 1.85836234 6.93724547 4.38307228 +Cu 2.13507243 3.45754893 3.63642745 diff --git a/tests/assets/cli_rss/run_iter_2/DFT_evaluated_fitting.ALL.xyz b/tests/assets/cli_rss/run_iter_2/DFT_evaluated_fitting.ALL.xyz index f74e7527..3217ca61 100644 --- a/tests/assets/cli_rss/run_iter_2/DFT_evaluated_fitting.ALL.xyz +++ b/tests/assets/cli_rss/run_iter_2/DFT_evaluated_fitting.ALL.xyz @@ -1,293 +1,274 @@ +8 +Lattice="4.05055575875196 2.3385894576830326 4.245477179751309 -4.05055575875196 2.3385894576830326 4.245477179751309 0.0 -2.3385894576830326 2.1227385898756546" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" optimize_pressure_GPa=0.39451944363800906 optimize_config_type=optimize_last_converged optimize_energy=-11.84267179366303 optimize_stress="-0.002458237876328812 -0.0024582378763310375 -0.0024481211929734356 -1.2735746942420825e-14 -2.8606406600320355e-16 -1.00939497534938e-15" optimize_virial="_JSON [[0.14828945888301703, 9.449109675287587e-11, 1.171071814840829e-10], [9.451800067930454e-11, 0.1482894574392013, 2.2838735865422386e-09], [1.1711011338861765e-10, 2.283862955268844e-09, 0.1476791846364165]]" optimize_n_steps=10 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" orig_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" supercell_n="2 2 1" MD_pressure_GPa=0.39451944363800906 MD_temperature_K=100.0 MD_time_fs=0.0 MD_step=0 md_energy=-23.685343592473956 _ConfigSet_loc=" / 0 / 0" vasp_rundir=run_iter_2/run_VASP_3754jo0t REF_energy=-14.3545046 REF_stress="0.7303484398403725 0.7325231764298131 0.7832795639617912 -0.00928912189005024 1.698938784065423e-08 -2.6957077914689792e-08" pbc="T T T" +Li 0.00000000 0.00000000 3.18410788 -0.23705401 0.22251503 0.10922029 0.00000000 0.00000001 0.00000017 0.00000164 0.00000583 0.00000523 +Cu 0.00000000 0.00000000 0.00000000 -1.41406490 -0.15377552 -0.52762487 -0.00000000 0.00000009 -0.00000015 0.00001009 -0.00000285 -0.00000246 +Li -2.02527788 1.16929473 5.30684647 -0.00717403 0.17623901 -0.02702039 0.00000001 0.00000000 0.00000017 -0.00000408 -0.00000768 -0.00000760 +Cu -2.02527788 1.16929473 2.12273859 -0.34302645 1.35161297 0.87934704 0.00000006 -0.00000000 -0.00000017 -0.00000438 0.00000704 0.00000630 +Li 2.02527788 1.16929473 5.30684647 -0.00292418 -0.25305077 -0.02495039 -0.00000001 -0.00000000 0.00000017 -0.00000834 -0.00000152 -0.00000037 +Cu 2.02527788 1.16929473 2.12273859 0.64761247 -1.42129461 -0.96297735 -0.00000006 -0.00000000 -0.00000017 -0.00000003 -0.00000313 -0.00000322 +Li 0.00000000 2.33858946 7.42958506 0.12024163 0.18893917 0.28045803 -0.00000000 -0.00000001 0.00000017 0.00001114 0.00000313 0.00000243 +Cu 0.00000000 2.33858946 4.24547718 1.23638947 -0.11118529 0.27354764 -0.00000000 -0.00000009 -0.00000018 -0.00000604 -0.00000081 -0.00000030 +8 +Lattice="4.047735648905302 2.336961266503921 4.242521360177038 -4.047735648905302 2.336961266503921 4.242521360177038 0.0 -2.336961266503921 2.121260680088519" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" optimize_pressure_GPa=0.39451944363800906 optimize_config_type=optimize_last_converged optimize_energy=-11.84267179366303 optimize_stress="-0.002458237876328812 -0.0024582378763310375 -0.0024481211929734356 -1.2735746942420825e-14 -2.8606406600320355e-16 -1.00939497534938e-15" optimize_virial="_JSON [[0.14828945888301703, 9.449109675287587e-11, 1.171071814840829e-10], [9.451800067930454e-11, 0.1482894574392013, 2.2838735865422386e-09], [1.1711011338861765e-10, 2.283862955268844e-09, 0.1476791846364165]]" optimize_n_steps=10 E_per_atom_dist_to_nearby=0.14334889282883978 primitive_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" orig_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" supercell_n="2 2 1" MD_pressure_GPa=0.39451944363800906 MD_temperature_K=1166.6666666666667 MD_time_fs=100.0 MD_step=100 md_energy=-22.538552449843237 _ConfigSet_loc=" / 0 / 1" vasp_rundir=run_iter_2/run_VASP_kchilmoh REF_energy=-14.19897905 REF_stress="0.7303950997335638 0.7302314307868348 0.7858797564661106 -0.011668547728942122 -0.0002867125971234245 -3.9734083729303665e-05" pbc="T T T" +Li 0.07788530 0.07807969 3.22227254 -0.38398967 -0.00547121 0.54474714 -0.17293073 -1.44098489 -0.50941186 -0.35526683 -0.28470956 0.04149544 +Cu -0.05441164 0.04769215 0.01218616 0.04309439 2.54334931 1.99510512 2.21019096 -0.90165740 -1.21286107 0.02776473 0.19796997 0.02022810 +Li -2.04846257 1.24486548 5.33286232 -0.15325044 0.84076724 -0.74514010 0.16538583 -0.68418960 -0.92825681 0.15887394 -0.34054679 -0.16946891 +Cu -2.04878648 1.21429638 2.14826021 2.52574087 2.02852238 -2.52410040 0.06861169 -1.04438802 -0.36027349 0.06973474 0.08687499 -0.02707702 +Li 1.98577752 1.23276374 5.23538157 -0.02631947 -1.88081736 -0.61444447 0.71628355 -1.11395037 0.22944955 0.24760188 -0.20663898 0.08872938 +Cu 1.99027267 1.04227379 2.12290959 -2.97947736 -2.80964837 4.09396180 0.74306331 5.39448549 0.33520587 0.11962559 0.60115844 -0.03556943 +Li -0.08022925 2.45747722 7.46699380 0.65186682 0.15855519 -0.27292397 0.18460488 -1.66238018 0.37133188 0.18825925 -0.36600375 0.03761997 +Cu 0.12002741 2.33260848 4.19678276 0.32233487 -0.87525719 -2.47720511 -3.91520948 1.45306497 2.07481593 -0.45659330 0.31189569 0.04404246 +8 +Lattice="4.046213245119086 2.336082306268134 4.240925695059038 -4.046213245119086 2.336082306268134 4.240925695059038 0.0 -2.336082306268134 2.120462847529519" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" optimize_pressure_GPa=0.39451944363800906 optimize_config_type=optimize_last_converged optimize_energy=-11.84267179366303 optimize_stress="-0.002458237876328812 -0.0024582378763310375 -0.0024481211929734356 -1.2735746942420825e-14 -2.8606406600320355e-16 -1.00939497534938e-15" optimize_virial="_JSON [[0.14828945888301703, 9.449109675287587e-11, 1.171071814840829e-10], [9.451800067930454e-11, 0.1482894574392013, 2.2838735865422386e-09], [1.1711011338861765e-10, 2.283862955268844e-09, 0.1476791846364165]]" optimize_n_steps=10 E_per_atom_dist_to_nearby=0.17202979745670977 primitive_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" orig_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" supercell_n="2 2 1" MD_pressure_GPa=0.39451944363800906 MD_temperature_K=1700.0 MD_time_fs=125.0 MD_step=125 md_energy=-22.309105212820278 _ConfigSet_loc=" / 0 / 2" vasp_rundir=run_iter_2/run_VASP_2degc0js REF_energy=-14.23236647 REF_stress="0.730902892507118 0.7330540648093822 0.7855096058895132 -0.009943637382528459 -4.581317630471318e-06 -0.0002169970685419204" pbc="T T T" +Li -0.09619319 -0.10086598 3.19007346 -0.19725782 0.80549481 0.10314712 0.54555540 1.28247831 0.84914051 0.28407618 0.31427246 0.03086927 +Cu 0.06008436 0.06003540 -0.02085808 4.00123902 -3.92401977 -3.47991192 -2.24608801 -3.59933832 0.18178101 -0.01637674 -0.38880385 0.01462589 +Li -1.96784926 1.16559634 5.23697760 0.69791035 -0.88009961 0.42903282 -0.13006793 0.43361210 -0.90577247 -0.10714619 0.12981332 0.02049253 +Cu -1.96789351 1.18860302 2.08105901 0.14597105 -4.84425666 0.41782348 -2.61130760 -1.46446991 2.54634663 -0.20251280 -0.46192175 0.18642006 +Li 2.07824630 1.06126779 5.30803367 0.25360442 3.11106112 0.25490340 -0.50467500 2.00232446 -1.02104223 -0.11877706 0.39461631 -0.07573695 +Cu 1.91668104 1.12383379 2.24009264 0.36683036 4.97719462 0.22261060 2.88249960 -0.04232828 -2.97862694 0.15792661 -0.15085381 0.00031091 +Li 0.06298626 2.16817464 7.56551172 0.01188640 0.07654372 0.02096338 0.00625003 1.44935378 -1.33652768 -0.29141927 0.39193211 -0.09066027 +Cu -0.01730199 2.34097374 4.17107694 -5.28018377 0.67808177 2.03143113 2.05783350 -0.06163213 2.66470117 0.29422928 -0.22905479 -0.08632144 +8 +Lattice="4.0446432008863535 2.3351758408077266 4.2392800969341735 -4.0446432008863535 2.3351758408077266 4.2392800969341735 0.0 -2.3351758408077266 2.1196400484670868" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" optimize_pressure_GPa=0.39451944363800906 optimize_config_type=optimize_last_converged optimize_energy=-11.84267179366303 optimize_stress="-0.002458237876328812 -0.0024582378763310375 -0.0024481211929734356 -1.2735746942420825e-14 -2.8606406600320355e-16 -1.00939497534938e-15" optimize_virial="_JSON [[0.14828945888301703, 9.449109675287587e-11, 1.171071814840829e-10], [9.451800067930454e-11, 0.1482894574392013, 2.2838735865422386e-09], [1.1711011338861765e-10, 2.283862955268844e-09, 0.1476791846364165]]" optimize_n_steps=10 E_per_atom_dist_to_nearby=0.2155750591030703 primitive_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" orig_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" supercell_n="2 2 1" MD_pressure_GPa=0.39451944363800906 MD_temperature_K=1966.6666666666667 MD_time_fs=150.0 MD_step=150 md_energy=-21.960743119649393 _ConfigSet_loc=" / 0 / 3" vasp_rundir=run_iter_2/run_VASP_3_ckmojr REF_energy=-14.13485194 REF_stress="0.7325805120935641 0.7301020962070451 0.7865785187220729 -0.011704334551228523 -0.0009715582725347431 -1.5822431603915214e-05" pbc="T T T" +Li -0.04451660 0.13966962 3.36144224 -0.11146509 -0.46146512 0.08903189 -0.22477126 -0.73493543 -1.20726942 0.07221533 -0.49006723 -0.28086311 +Cu 0.09783387 -0.09692783 -0.08757233 -1.91642599 -1.59092663 -0.08668756 -2.72212714 3.14737302 1.54369128 -0.19041672 0.59588352 0.03675156 +Li -1.95663638 1.23032143 5.25278308 -0.58026328 0.72737482 1.35818666 -0.00174472 -0.92512909 0.96386310 -0.23216078 -0.14833853 0.15026914 +Cu -2.06272752 1.06559295 2.18431236 -3.75951489 0.76796518 2.80497712 0.52810758 4.00742132 -1.38753291 0.03626209 0.33544932 -0.04695113 +Li 1.89203828 1.18695317 5.19541772 -1.00951694 -3.25457474 0.16310083 0.82014918 -0.12755078 1.52473878 0.42882986 0.06938504 0.17417879 +Cu 2.04220899 1.29383511 2.11192504 4.28241769 3.21735025 -5.43010034 -1.63955553 -2.65338049 1.21016197 -0.18322095 -0.34981232 -0.08094263 +Li -0.03764969 2.43490147 7.35576925 -0.52503637 -0.21630934 0.52363808 0.60888919 -1.49032118 0.67315356 0.02747264 -0.43895029 0.01619012 +Cu -0.06128688 2.37274038 4.27327942 3.61980487 0.81058557 0.57785333 2.63105271 -1.22347737 -3.32080636 0.04101854 0.42645049 0.03136726 6 -Lattice="3.676577300805926 0.0 0.0 -1.838288650402963 3.1840093414751536 0.0 0.0 0.0 6.9429959610904435" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" minim_pressure_GPa=0.046730359646825564 minim_config_type=minim_last_unconverged minim_energy=-19.039408216381005 minim_stress="-0.0001242760557253436 -0.00012427605572534373 -0.0009737908115315812 0.0 0.0 -2.5115688247649736e-20" minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" orig_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" supercell_n="1 1 1" MD_pressure_GPa=0.046730359646825564 MD_temperature_K=100.0 MD_time_fs=0.0 md_energy=-19.03940821653415 vasp_rundir=run_iter_2/run_VASP_qjakrdrg REF_energy=-9.46706911 REF_stress="0.7645156278453169 0.7645322646690315 0.85318871122801 -9.169837962473906e-07 1.5759810542855226e-06 1.4417954737390711e-05" pbc="T T T" -Li -1.38778339 2.40371134 1.15716599 0.35299640 0.54130685 0.13255386 0.00063499 -0.00109967 0.00000010 0.38608079 -0.66982787 -0.00006316 -Li 2.77556677 0.00000000 5.78582997 -0.20189838 0.05458180 -0.24929292 -0.00126970 0.00000008 -0.00000009 -0.77312906 -0.00055944 0.00006091 -Li 0.45050526 0.78029801 3.47149798 0.28254742 0.08866384 -0.07348570 0.00063484 0.00109952 0.00000001 0.38609287 0.66873343 0.00000213 -Cu 0.72404283 1.25407896 0.00000000 0.32890396 -1.09207514 -0.20606641 0.00063315 0.00109686 -0.00000005 -0.20203481 -0.34993082 -0.00000173 -Cu 2.22849165 0.00000000 2.31433199 -0.79095759 -0.67880237 0.62291288 -0.00126652 -0.00000001 -0.00000009 0.40686760 -0.00049104 0.01022146 -Cu -1.11424583 1.92993038 4.62866397 0.02840820 1.08632502 -0.22662172 0.00063324 -0.00109677 0.00000013 -0.20387739 0.35207573 -0.01021961 -6 -Lattice="3.677942883364134 0.0 0.0 -1.838971441682067 3.185191970661525 0.0 0.0 0.0 6.945574781936694" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" minim_pressure_GPa=0.046730359646825564 minim_config_type=minim_last_unconverged minim_energy=-19.039408216381005 minim_stress="-0.0001242760557253436 -0.00012427605572534373 -0.0009737908115315812 0.0 0.0 -2.5115688247649736e-20" minim_n_steps=20 E_per_atom_dist_to_nearby=0.053084565417067076 primitive_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" orig_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" supercell_n="1 1 1" MD_pressure_GPa=0.046730359646825564 MD_temperature_K=633.3333333333334 MD_time_fs=50.0 md_energy=-18.720900824031744 vasp_rundir=run_iter_2/run_VASP_w9uizqwz REF_energy=-9.33519848 REF_stress="0.7623873879772944 0.7673880628504551 0.8522484785592498 -0.009076075097600127 0.00393764541817486 0.005583690726639768" pbc="T T T" -Li -1.49843352 2.43349833 1.30623538 -0.01428715 0.90073229 0.81166461 -0.59542211 -0.32513278 -1.20471020 0.44737386 -0.76118083 -0.43603184 -Li 2.77400209 0.01582317 5.73961355 -0.22643650 0.14448671 -0.76425153 0.26317851 -0.05518938 -0.58406080 -0.83962551 0.09683384 0.11028534 -Li 0.37323584 0.85849683 3.47447061 0.44831801 0.13456432 -0.12550124 0.34756818 -0.73858394 0.07639897 0.55077937 0.49823238 0.00515303 -Cu 0.79767463 1.20855553 -0.09256335 0.90572900 -1.77688079 -0.96680575 -0.15169030 -0.49965475 3.19899935 -0.11768725 -0.19367888 -0.13999069 -Cu 2.16540372 -0.08204182 2.34441082 -1.96905491 -1.47909187 0.04246753 0.35340848 1.35107011 0.11504005 0.08731695 0.28629231 0.47929004 -Cu -1.10333835 2.04528596 4.68259232 0.85573156 2.07618934 1.00242638 -0.21704276 0.26749074 -1.60166738 -0.12815742 0.07350119 -0.01870588 -6 -Lattice="3.6769116599279834 0.0 0.0 -1.8384558299639917 3.1842989049688395 0.0 0.0 0.0 6.943627378260287" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" minim_pressure_GPa=0.046730359646825564 minim_config_type=minim_last_unconverged minim_energy=-19.039408216381005 minim_stress="-0.0001242760557253436 -0.00012427605572534373 -0.0009737908115315812 0.0 0.0 -2.5115688247649736e-20" minim_n_steps=20 E_per_atom_dist_to_nearby=0.13286878111682165 primitive_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" orig_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" supercell_n="1 1 1" MD_pressure_GPa=0.046730359646825564 MD_temperature_K=900.0 MD_time_fs=75.0 md_energy=-18.242195529833218 vasp_rundir=run_iter_2/run_VASP_ez4h30rl REF_energy=-9.2448151 REF_stress="0.7501451403902549 0.7621480088632686 0.8467601350234358 -0.007826903761545639 0.008382475555843538 0.006512632892364822" pbc="T T T" -Li -1.52365446 2.37378934 1.14521640 0.22771599 0.31733424 0.00277854 -0.64698281 1.07094659 1.94997285 0.61686786 -0.43876089 0.10612971 -Li 2.71214150 -0.05688096 5.48217537 0.45799931 -0.61421739 0.95022430 2.29042536 0.76652783 -0.07673370 -0.88816397 0.47990914 0.60639614 -Li 0.51103996 0.76064413 3.43666041 0.00550387 -0.97982352 -1.05394912 -1.99901080 0.95866517 0.93399780 -0.45400791 1.45216691 0.08754727 -Cu 0.83471101 1.13265704 -0.06394550 -0.06247634 -1.56228146 -1.51977782 -2.27403875 1.10205183 -3.52397497 -0.33263400 -0.38706898 -0.48453048 -Cu 2.12773661 -0.08880572 2.37846280 1.32785650 0.58881559 1.70208058 2.62511905 -0.41733158 -0.68841716 0.71117027 -0.10816651 0.03130020 -Cu -1.10881907 2.15210560 4.66748604 -1.95659934 2.25017254 -0.08135650 0.00448796 -3.48085985 1.40515518 0.34676775 -0.99807968 -0.34684285 -6 -Lattice="3.6714830092282362 0.0 0.0 -1.8357415046141181 3.1795975555545866 0.0 0.0 0.0 6.933375696655702" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" minim_pressure_GPa=0.046730359646825564 minim_config_type=minim_last_unconverged minim_energy=-19.039408216381005 minim_stress="-0.0001242760557253436 -0.00012427605572534373 -0.0009737908115315812 0.0 0.0 -2.5115688247649736e-20" minim_n_steps=20 E_per_atom_dist_to_nearby=0.28260487658497624 primitive_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" orig_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" supercell_n="1 1 1" MD_pressure_GPa=0.046730359646825564 MD_temperature_K=1966.6666666666667 MD_time_fs=150.0 md_energy=-17.34377895702429 vasp_rundir=run_iter_2/run_VASP_f1uiq_05 REF_energy=-8.93062893 REF_stress="0.7681378798708783 0.7345719739951906 0.8430162560140136 0.01579577666497429 0.0018161523531326266 -0.004799998520862201" pbc="T T T" -Li -1.44044033 2.51377588 1.23757334 -1.05165883 -0.18381230 -0.92380747 0.83891273 -1.35424860 0.40696882 0.04037554 -0.86311582 -0.08983334 -Li 2.44059852 -0.32187657 5.71952699 -1.33040416 -0.54064637 0.28091007 -0.48891501 -1.49708389 1.88591445 0.61596184 1.62733012 -0.03047306 -Li 0.76554936 0.66983993 3.95579519 -0.62105108 0.12011415 2.31425354 1.51763381 -0.44554104 -2.49210090 -0.73001930 0.86329789 -0.41128909 -Cu 0.68393950 1.13396758 -0.13927228 -1.38944628 -2.59512857 3.11158563 0.08177703 -1.43931434 2.94783186 -0.04193604 -0.97089842 0.28648633 -Cu 2.16623729 0.25413517 2.34611613 0.47334654 4.38117373 -1.44133728 0.66528228 0.15227988 2.26674879 0.93958764 0.05817783 0.01044928 -Cu -1.00678672 1.82620882 4.67052433 3.91921381 -1.18170065 -3.34160450 -2.61469084 4.58390801 -5.01536302 -0.82396968 -0.71479160 0.23465987 -6 -Lattice="3.6685599819486194 0.0 0.0 -1.8342799909743097 3.1770661396744826 0.0 0.0 0.0 6.927855734762857" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" minim_pressure_GPa=0.046730359646825564 minim_config_type=minim_last_unconverged minim_energy=-19.039408216381005 minim_stress="-0.0001242760557253436 -0.00012427605572534373 -0.0009737908115315812 0.0 0.0 -2.5115688247649736e-20" minim_n_steps=20 E_per_atom_dist_to_nearby=0.15903297673836736 primitive_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" orig_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" supercell_n="1 1 1" MD_pressure_GPa=0.046730359646825564 MD_temperature_K=2233.3333333333335 MD_time_fs=175.0 md_energy=-18.085210356103943 vasp_rundir=run_iter_2/run_VASP_qr0c2w_3 REF_energy=-8.59089378 REF_stress="0.7606853907913421 0.6954064151452135 0.8349173555297956 0.015667822376203285 0.007775491520890879 -0.022128248452594073" pbc="T T T" -Li -1.51963226 2.41609855 1.61679603 -0.46278715 0.75661845 1.82861931 0.10150274 0.91537065 -1.92888311 0.25834917 -0.02384581 -0.45708634 -Li 2.57369616 -0.48506069 5.89917003 1.04413764 1.95071932 -1.15562526 -1.37422369 2.57921345 1.38810565 0.17495750 1.70968489 -0.27639754 -Li 1.01992212 0.75793075 4.16217399 2.57847722 0.46242471 1.26912798 0.19146358 0.77755836 -0.37249931 -1.56738006 0.48453893 -0.20876983 -Cu 0.57187098 0.92972198 -0.04035090 -4.74046128 -7.71902457 -0.44101766 -0.46787304 -2.15051149 -2.45769335 0.20840314 -0.96549739 0.61334810 -Cu 2.20156248 0.41920371 2.35815700 2.05670187 1.68266552 1.27685744 1.15788931 -3.23183594 0.10022819 0.41087365 -0.75258885 -0.07023722 -Cu -0.96533229 1.88144666 4.46956379 -0.47606830 2.86659658 -2.77796181 0.39124109 1.11020497 3.27074193 0.51479660 -0.45229177 0.39914284 -6 -Lattice="3.002224536032764 1.7333351440462155 4.276369089795301 -3.002224536032764 1.7333351440462155 4.276369089795301 0.0 -3.466670288092431 4.276369089795301" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.32397492719759236 minim_config_type=minim_last_unconverged minim_energy=-11.283258479137505 minim_stress="-0.02217125844385342 -0.005835835371123552 0.001048396535583196 -0.013988658114929081 -0.019359262369581656 -0.02470036322598617" minim_n_steps=20 E_per_atom_dist_to_nearby=0.3823874816658164 primitive_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" orig_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" supercell_n="1 1 1" MD_pressure_GPa=0.32397492719759236 MD_temperature_K=100.0 MD_time_fs=0.0 md_energy=-11.283258478405193 vasp_rundir=run_iter_2/run_VASP_ppnau9ua REF_energy=-10.98659869 REF_stress="0.01399611628261253 0.013996109697820404 -0.007719274872344962 -7.489810951059909e-10 6.204060071127959e-09 8.363622228683567e-10" pbc="T T T" -Li -1.00303448 -1.70884625 5.34101298 0.30203877 0.48699531 0.08551888 0.01316077 -0.03636323 0.02075265 0.00177686 -0.03936028 0.01508320 -Li -0.97838703 1.72307647 5.34101298 -0.22164589 0.02764615 -0.27485088 -0.03807186 0.00678404 0.02075267 -0.03497998 0.01814272 0.01508380 -Li 1.98142151 -0.01423022 5.34101298 0.23555220 0.05981124 -0.10893196 0.02491108 0.02957919 0.02075266 0.03320373 0.02121809 0.01508371 -Li -1.98142151 0.01423022 7.48809429 0.04234781 -0.46091909 0.01537615 -0.02491108 -0.02957919 -0.02075266 -0.03320160 -0.02121985 -0.01508446 -Li 1.00303448 1.70884625 7.48809429 -0.30692050 -0.33202541 0.27392256 -0.01316077 0.03636323 -0.02075265 -0.00177683 0.03936199 -0.01508080 -Li 0.97838703 -1.72307647 7.48809429 -0.05137239 0.21849180 0.00896525 0.03807186 -0.00678404 -0.02075267 0.03497783 -0.01814266 -0.01508545 -6 -Lattice="2.9812934203092096 1.7212505587487819 4.246554805346939 -2.9812934203092096 1.7212505587487819 4.246554805346939 0.0 -3.4425011174975637 4.246554805346939" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.32397492719759236 minim_config_type=minim_last_unconverged minim_energy=-11.283258479137505 minim_stress="-0.02217125844385342 -0.005835835371123552 0.001048396535583196 -0.013988658114929081 -0.019359262369581656 -0.02470036322598617" minim_n_steps=20 E_per_atom_dist_to_nearby=0.05602824191864397 primitive_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" orig_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" supercell_n="1 1 1" MD_pressure_GPa=0.32397492719759236 MD_temperature_K=900.0 MD_time_fs=75.0 md_energy=-10.598760309391304 vasp_rundir=run_iter_2/run_VASP_p3w1clb5 REF_energy=-9.81309554 REF_stress="-0.01058611435206882 -0.0031624328642806273 -0.02337676974795612 0.0013447875047160344 -0.0023727544083758986 0.0032895808561782254" pbc="T T T" -Li -0.97089407 -1.19563603 5.27764937 0.99993971 0.78551561 -0.21675935 0.35136349 -0.54861778 -0.16776489 0.90092551 -0.87955164 -0.23907928 -Li -1.59526140 1.55024323 5.51083593 -0.61628246 0.03632731 0.27383927 0.43697793 0.34506131 -0.58350228 0.59901906 0.85852153 -0.06983742 -Li 2.63881684 -0.25106177 5.29696321 0.35326501 0.85551278 -0.63898152 -1.43742495 -0.00603555 0.07738548 -1.75238929 -0.14843829 -0.43332442 -Li -2.05349437 -0.31186934 7.17700082 -0.23640931 -1.05281870 -0.19779423 0.11586993 -0.16116467 0.45938969 0.11064455 0.05536173 1.55356660 -Li 1.07626179 1.67804865 7.59088393 0.11985507 -0.34333690 -0.53071459 0.26492543 0.29944710 -0.13756797 0.09675619 0.20378946 -1.30604421 -Li 0.90457121 -1.46972474 7.36565999 -0.62036802 -0.28120009 1.31041041 0.26828817 0.07130959 0.35205998 0.04504397 -0.08968278 0.49471873 +Lattice="3.4747601454066177 0.0 0.0 0.0 3.4747601454066177 0.0 0.0 0.0 8.565818315346002" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="123 P4/mmm -P 4 2 @ 0.01" optimize_pressure_GPa=0.01559459165316468 optimize_config_type=optimize_last_unconverged optimize_energy=-10.487781004767236 optimize_stress="-0.11234481709795716 -0.11234481709796232 1.06634953242667 1.0184260447422216e-13 -1.2368586380590307e-25 -1.2777443781274995e-38" optimize_virial="_JSON [[11.677266589592982, -1.0565159858089101e-12, -5.886583270285806e-12], [-1.0648704140692145e-12, 11.677266589705809, 3.4819772421681793e-12], [-5.901317889948659e-12, 3.463396852695712e-12, -110.83775904888054]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=1.2129212801363667 primitive_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" orig_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" supercell_n="1 1 1" MD_pressure_GPa=0.002462396707805019 MD_temperature_K=633.3333333333334 MD_time_fs=50.0 MD_step=50 md_energy=-17.899834639820458 _ConfigSet_loc=" / 0 / 4" vasp_rundir=run_iter_2/run_VASP__nn_o2xz REF_energy=-2.96581559 REF_stress="0.6899148673434444 0.6899753002687181 0.5480631555224851 -0.009730757681519155 0.0046986365999031315 0.0008847809858142701" pbc="T T T" +Li 0.04031697 0.06248418 7.62110545 0.29111426 -0.04214524 -2.88454810 -0.14419940 -1.12966151 -4.18454221 -0.02112335 0.00847473 -0.42897650 +Li -0.00721938 0.05914773 1.48369904 0.20267616 -0.13956420 0.68733700 0.14418117 0.71603435 -3.37411159 0.49021759 -1.16558758 -11.74208195 +Li -0.04381120 0.15026517 2.33222988 -0.45787440 1.23328334 -2.37013584 -0.59826655 -1.60120085 3.27168581 -0.44620773 1.10770165 12.86948194 +Cu 1.72596999 1.82625923 2.00206994 0.04887131 0.70204124 -2.60620959 0.13006417 0.35788729 -2.20288258 -0.06350718 0.06271580 -0.90368444 +Cu 1.75423316 1.79288504 6.67761551 -0.09782925 1.00800126 7.02843042 0.50494113 0.64380728 6.69231980 0.06177237 -0.01001167 0.09296322 +Cu 1.73310712 1.56330146 4.32321616 0.01304192 -2.76161641 0.14512612 -0.03672052 1.01313344 -0.20246923 -0.02115171 -0.00329294 0.11229773 6 -Lattice="2.9649800102887993 1.7118320070820967 4.223317981610686 -2.9649800102887993 1.7118320070820967 4.223317981610686 0.0 -3.4236640141641934 4.223317981610686" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.32397492719759236 minim_config_type=minim_last_unconverged minim_energy=-11.283258479137505 minim_stress="-0.02217125844385342 -0.005835835371123552 0.001048396535583196 -0.013988658114929081 -0.019359262369581656 -0.02470036322598617" minim_n_steps=20 E_per_atom_dist_to_nearby=0.12478166057077189 primitive_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" orig_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" supercell_n="1 1 1" MD_pressure_GPa=0.32397492719759236 MD_temperature_K=1700.0 MD_time_fs=125.0 md_energy=-10.186239797478537 vasp_rundir=run_iter_2/run_VASP_m7zwgh2g REF_energy=-9.72231187 REF_stress="-0.02011202830678579 -0.0082396403296712 -0.003076608362652748 -0.005473414426445237 -0.0031464191304220036 -0.004831749396102535" pbc="T T T" -Li 0.03698426 -1.04746273 4.85696484 0.76507826 0.07254153 -0.40316848 -0.48274337 0.02885423 0.22973780 -1.69934826 -0.29113979 0.13163799 -Li -1.56872805 1.84514417 5.50915188 0.59452811 0.14349032 0.32293043 -0.03270096 -0.35287309 -0.09274548 -0.20807891 -0.53938915 1.01387059 -Li 1.83234335 -0.25541305 5.27824542 -1.06743668 -1.12656585 1.11588580 -0.10418351 -0.69125048 0.39232794 1.38859929 0.40166029 -0.41836327 -Li -2.32003458 -1.01745571 7.19103753 -0.05086318 -0.43099933 -0.73391861 0.38805281 0.47041294 -0.43647115 -0.15096404 0.00019997 -0.38580088 -Li 1.81288502 1.70254125 6.84938656 1.13302910 0.50047500 -1.26801312 -0.28723728 0.36094526 0.20811863 -0.29791589 0.10566187 0.22274396 -Li 0.20655001 -1.22735394 8.32507561 -1.37433561 0.84105833 0.96628399 0.51881232 0.18391114 -0.30096774 0.96770781 0.32300680 -0.56408840 +Lattice="3.456499034376147 0.0 0.0 0.0 3.456499034376147 0.0 0.0 0.0 8.520801867367535" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="123 P4/mmm -P 4 2 @ 0.01" optimize_pressure_GPa=0.01559459165316468 optimize_config_type=optimize_last_unconverged optimize_energy=-10.487781004767236 optimize_stress="-0.11234481709795716 -0.11234481709796232 1.06634953242667 1.0184260447422216e-13 -1.2368586380590307e-25 -1.2777443781274995e-38" optimize_virial="_JSON [[11.677266589592982, -1.0565159858089101e-12, -5.886583270285806e-12], [-1.0648704140692145e-12, 11.677266589705809, 3.4819772421681793e-12], [-5.901317889948659e-12, 3.463396852695712e-12, -110.83775904888054]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=1.1272793747651875 primitive_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" orig_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" supercell_n="1 1 1" MD_pressure_GPa=0.002462396707805019 MD_temperature_K=1700.0 MD_time_fs=125.0 MD_step=125 md_energy=-26.28421463856322 _ConfigSet_loc=" / 0 / 5" vasp_rundir=run_iter_2/run_VASP_g8iy9iw7 REF_energy=-3.91801587 REF_stress="0.5750834074335284 0.5706481937013171 0.6440649097193468 0.006911316097267071 0.01607371094151969 -0.06696641630959943" pbc="T T T" +Li -0.23942622 0.04043393 6.68012277 0.64184461 1.59166168 -0.58814874 3.21597158 -0.77387933 3.30853194 0.80702074 -0.20882723 -0.23313708 +Li 0.24831975 0.31220823 1.89277088 0.79505290 -0.95347904 0.25406351 1.51471719 3.64372090 1.22765934 2.20812051 3.56157244 1.44684918 +Li -0.33820443 -0.79540103 1.61019751 -1.69976772 -2.75011651 0.36622425 -2.94585605 2.55008232 0.81635872 2.03987824 -0.56328147 -3.38879450 +Cu 1.83609210 1.86240983 2.11015804 2.39721487 3.99253091 1.51362452 0.03303425 -2.33654065 -3.39986270 -4.17292254 -2.96783436 0.92134268 +Cu 1.73737357 1.71275106 6.60461284 -0.03025286 -0.80475720 3.48093281 -0.12855772 1.01082414 -0.03925448 -0.84848956 0.20276186 1.24259822 +Cu 1.64724766 1.65794234 4.35017747 -2.10409179 -1.07583984 -5.02669635 -1.68930925 -4.09420738 -1.91343282 -0.03360739 -0.02439124 0.01114149 6 -Lattice="3.0059549420853244 1.7354888949848468 4.281682680748971 -3.0059549420853244 1.7354888949848468 4.281682680748971 0.0 -3.4709777899696936 4.281682680748971" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.32397492719759236 minim_config_type=minim_last_unconverged minim_energy=-11.283258479137505 minim_stress="-0.02217125844385342 -0.005835835371123552 0.001048396535583196 -0.013988658114929081 -0.019359262369581656 -0.02470036322598617" minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" orig_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" supercell_n="1 1 1" MD_pressure_GPa=0.32397492719759236 MD_temperature_K=1966.6666666666667 MD_time_fs=150.0 md_energy=-13.577583368400092 vasp_rundir=run_iter_2/run_VASP_2e6n4gq0 REF_energy=13.95463883 REF_stress="-0.03571487229755488 0.010600500980671905 -0.18238630145164084 0.054897948939038724 -0.08118893847985928 0.013654434708375943" pbc="T T T" -Li 0.77492093 -0.91998160 5.09540411 3.09307949 0.48508924 1.65571786 -2.33886293 0.24975904 -0.71694056 -37.40138734 18.60036970 -78.86594205 -Li -1.29369353 1.80183817 5.61985218 1.84556842 0.22591146 -0.75624131 2.84357017 1.61709264 -2.03439137 -1.29548722 -1.73394246 1.75037567 -Li 0.93231016 -0.99865845 5.42688863 -3.41651562 -2.44092229 -1.04094684 1.38475044 -1.01702867 1.74000153 36.94674613 -18.21956773 79.07434008 -Li -2.30743131 -1.04287151 6.95696099 -0.03602580 0.33130938 -0.79624841 -0.33489905 0.30527408 -0.18086184 -0.41875931 0.41174957 0.07451128 -Li 2.17589345 1.97716599 6.57522579 0.66948325 0.53643992 -0.72103367 0.23466657 -0.03056422 -0.21091333 -0.05732702 -0.34232946 0.04139300 -Li -0.28199971 -0.81749261 8.86081243 -2.15558973 0.86217229 1.65875237 -1.78922520 -1.12453288 1.40310557 2.22621476 1.28372038 -2.07467798 +Lattice="3.4520198830761903 0.0 0.0 0.0 3.4520198830761903 0.0 0.0 0.0 8.509760070340736" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="123 P4/mmm -P 4 2 @ 0.01" optimize_pressure_GPa=0.01559459165316468 optimize_config_type=optimize_last_unconverged optimize_energy=-10.487781004767236 optimize_stress="-0.11234481709795716 -0.11234481709796232 1.06634953242667 1.0184260447422216e-13 -1.2368586380590307e-25 -1.2777443781274995e-38" optimize_virial="_JSON [[11.677266589592982, -1.0565159858089101e-12, -5.886583270285806e-12], [-1.0648704140692145e-12, 11.677266589705809, 3.4819772421681793e-12], [-5.901317889948659e-12, 3.463396852695712e-12, -110.83775904888054]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.5864598775719552 primitive_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" orig_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" supercell_n="1 1 1" MD_pressure_GPa=0.002462396707805019 MD_temperature_K=1966.6666666666667 MD_time_fs=150.0 MD_step=150 md_energy=-29.529131621722613 _ConfigSet_loc=" / 0 / 6" vasp_rundir=run_iter_2/run_VASP_jc0d9ptw REF_energy=267.57715515 REF_stress="0.38127487240138364 -0.2552528274478239 -3.2628755052172087 1.9196564144746258 -1.0739869717240105 0.515709856156453" pbc="T T T" +Li -0.18707680 -0.08871228 7.07024845 1.04990697 -0.31971824 0.22508202 3.27863048 1.67999185 -0.86278177 0.74991434 0.31713602 0.15737127 +Li 0.31419540 0.14345149 1.70191566 -0.05126330 -0.81222278 0.28924531 -1.37135293 1.28734608 2.10641900 -0.21395667 0.74091214 -0.11122033 +Li -1.53002568 -1.32878479 1.78302119 -0.52623668 -4.71268110 -0.67969528 3.81281542 -0.90954114 -6.39951664 -442.05318441 788.39797965 -1632.30522841 +Cu 1.98851301 2.00466658 2.02851301 2.13362328 2.81519093 -1.05508515 -2.61778618 -7.05073023 7.20502913 442.54962689 -788.91703435 1632.05729763 +Cu 1.80629130 1.73551392 6.66284997 1.07307124 1.13494419 -0.81340187 -3.09816848 -0.43289627 -2.19549668 -0.81180672 -0.29702512 0.10172604 +Cu 1.53644011 1.57699067 4.31457659 -3.67910150 1.89448701 2.03385498 -0.00413831 5.42582971 0.14634696 -0.22059343 -0.24196834 0.10005380 6 -Lattice="3.1858914744709717 1.8393753003947482 4.537984305089082 -3.1858914744709717 1.8393753003947482 4.537984305089082 0.0 -3.6787506007894963 4.537984305089082" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.32397492719759236 minim_config_type=minim_last_unconverged minim_energy=-11.283258479137505 minim_stress="-0.02217125844385342 -0.005835835371123552 0.001048396535583196 -0.013988658114929081 -0.019359262369581656 -0.02470036322598617" minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" orig_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" supercell_n="1 1 1" MD_pressure_GPa=0.32397492719759236 MD_temperature_K=2233.3333333333335 MD_time_fs=175.0 md_energy=-9.918605313826891 vasp_rundir=run_iter_2/run_VASP_g2d9ijxs REF_energy=-0.13973602 REF_stress="-0.052399918311178496 -0.03309817475898597 -0.015138453660551632 -0.01011262572406649 0.000772070259883298 -0.002649265371180231" pbc="T T T" -Li 1.18404074 -0.90706332 5.85812686 -1.17780311 -0.51760749 0.50609633 -0.10828129 0.51162705 -0.49646813 2.97917433 5.16123962 3.07817388 -Li -0.31209507 2.51858019 5.45332942 2.02319360 1.92450622 0.69050657 -2.86215271 1.43784571 3.19866186 6.15812795 -0.86318248 -4.00982683 -Li 0.49164957 -1.61875312 5.23929139 1.79897913 0.49122262 -2.49678068 1.63639081 1.54278379 -1.19114774 -4.47658292 -1.51453668 -4.09088653 -Li -2.70622238 -1.25962363 7.36573081 -1.11362798 -1.02282414 1.18243379 -0.08921213 0.51641113 1.50282993 0.30072953 0.20159201 0.32155579 -Li 2.60160519 2.29664458 6.44318378 0.46013484 0.07758146 -2.55490431 -1.04470703 -0.94036756 -1.22874186 -0.60953247 -0.91879721 0.65738001 -Li -1.25897804 -1.02978471 10.48219649 -1.99087648 -0.95287867 2.67264829 2.46796235 -3.06830011 -1.78513405 -4.35191641 -2.06631527 4.04360368 +Lattice="3.447794790618115 0.0 0.0 0.0 3.447794790618115 0.0 0.0 0.0 8.499344567443577" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="123 P4/mmm -P 4 2 @ 0.01" optimize_pressure_GPa=0.01559459165316468 optimize_config_type=optimize_last_unconverged optimize_energy=-10.487781004767236 optimize_stress="-0.11234481709795716 -0.11234481709796232 1.06634953242667 1.0184260447422216e-13 -1.2368586380590307e-25 -1.2777443781274995e-38" optimize_virial="_JSON [[11.677266589592982, -1.0565159858089101e-12, -5.886583270285806e-12], [-1.0648704140692145e-12, 11.677266589705809, 3.4819772421681793e-12], [-5.901317889948659e-12, 3.463396852695712e-12, -110.83775904888054]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.024722817842335765 primitive_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" orig_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" supercell_n="1 1 1" MD_pressure_GPa=0.002462396707805019 MD_temperature_K=2233.3333333333335 MD_time_fs=175.0 MD_step=175 md_energy=-32.89955398010033 _ConfigSet_loc=" / 0 / 7" vasp_rundir=run_iter_2/run_VASP_ihrf9lmu REF_energy=92.30017049 REF_stress="-0.682357695279634 0.6124155713494731 -0.7043629075841276 0.24488464894968465 -1.366437316415746 0.2332294127618817" pbc="T T T" +Li -0.11424317 -0.09399543 6.56821508 0.75942342 1.29889830 -1.79386914 5.05323795 4.13861133 4.07423525 1.00692781 0.76145865 -0.29540950 +Li 0.01838310 0.15055768 2.22542174 0.38737945 0.39616798 1.58334185 -0.60933005 -1.36541425 -0.42982675 0.42066430 -0.28343354 0.74008676 +Li -1.87840346 -1.58256172 1.71576074 -0.69045013 -0.30820507 -0.97041874 0.11161761 -5.95699172 -9.30246423 -441.21673657 78.15336559 -449.26038113 +Cu 1.87364944 1.81138802 2.02529275 -7.04037023 -9.16575988 -3.34526818 1.61921775 0.21856988 -1.69922788 440.85153081 -77.80441021 447.17758812 +Cu 1.88229633 1.81083618 6.67119616 4.16311088 1.79537548 6.59825597 -0.11022546 -2.79519338 4.19049231 -1.04482894 -0.75603682 0.49998025 +Cu 1.63136012 1.71612578 4.29712174 2.42090661 5.98352320 -2.07204176 -6.06451780 5.76041814 3.16679130 -0.01755740 -0.07094368 1.13813550 6 -Lattice="3.301284334000603 1.9059973989067422 4.7023499119093115 -3.301284334000603 1.9059973989067422 4.7023499119093115 0.0 -3.8119947978134845 4.7023499119093115" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.32397492719759236 minim_config_type=minim_last_unconverged minim_energy=-11.283258479137505 minim_stress="-0.02217125844385342 -0.005835835371123552 0.001048396535583196 -0.013988658114929081 -0.019359262369581656 -0.02470036322598617" minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" orig_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" supercell_n="1 1 1" MD_pressure_GPa=0.32397492719759236 MD_temperature_K=2500.0 MD_time_fs=200.0 md_energy=-8.09520674074206 vasp_rundir=run_iter_2/run_VASP_6vot6ic0 REF_energy=-1.07797542 REF_stress="-0.015884036547289506 -0.02518254576692922 -0.0372631226014205 -0.006746142597314325 0.0016547450734090755 -0.008635302850126323" pbc="T T T" -Li 1.01165737 -1.23287591 6.00978871 -1.82813626 -1.93895728 -1.57205575 -2.49350936 -0.37477073 -2.98431566 -1.75007898 2.05032534 6.32535023 -Li -0.52922449 3.22411779 6.28111795 -0.02985268 -1.03081290 1.17547882 1.75310882 -2.58129246 -0.16142641 4.11113842 3.71549465 -0.02107530 -Li 1.14853542 -1.39047435 4.87515051 1.08709136 0.58902416 0.08436134 -0.99743417 -0.84012635 1.90006854 0.76824626 0.25581117 -6.51730452 -Li -2.88766565 -1.57759523 8.46601341 1.82103019 -1.02988399 2.74961728 3.40128398 0.13701617 -0.66640223 0.46162677 -0.35296783 -0.42468817 -Li 2.46032143 2.57585570 5.76526942 -0.61714581 2.62061437 -1.03086550 0.49890720 2.28071395 2.32115312 -0.63899878 -0.28952909 0.65464874 -Li -1.20362409 -1.59902801 10.92380920 -0.43298681 0.79001563 -1.40653619 -2.16235647 1.37845942 -0.40907736 -2.95193368 -5.37913424 -0.01693099 -7 -Lattice="2.41462481861059 1.3940842890167693 4.607849260784445 -2.414624818610583 1.3940842890167806 4.607849260784445 -6.088299814440519e-15 -2.7881685780335492 4.607849260784445" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_vacancy_minim_last_unconverged_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.11423542767904789 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=1.742473404368809 primitive_cell="_JSON [[2.5796026880535288, 1.4893343063499869, 4.534965082863371], [-2.5796026880535288, 1.4893343063499869, 4.534965082863371], [0.0, -2.9786686126999737, 4.534965082863371]]" orig_cell="_JSON [[2.5796026880535288, 1.4893343063499869, 4.534965082863371], [-2.5796026880535288, 1.4893343063499869, 4.534965082863371], [0.0, -2.9786686126999737, 4.534965082863371]]" supercell_n="1 1 1" vacancy_Z=29 vacancy_pos="_JSON [[-8.55544342902347e-17, -2.6135738039421845e-16, 8.790298005891113]]" minim_energy=-29.292629418568147 minim_stress="1.0079312397967874 1.0079312397967868 1.161075227844633 -4.0843171644937567e-16 2.9795365229991305e-16 2.172943636572651e-19" MD_pressure_GPa=0.11423542767904789 MD_temperature_K=316.6666666666667 MD_time_fs=50.0 md_energy=-160.3451230421484 vasp_rundir=run_iter_2/run_VASP_itfwxgh2 DFT_FAILED_VASP=T pbc="T T T" -Li 0.07142406 -1.17880467 6.48092812 -2.54482039 1.32722070 -0.98420512 -0.22362338 0.30282833 0.56467097 -5.28586268 -1.05106901 0.47903607 -Li 1.01294586 0.65085858 6.50210252 0.12300336 -2.86748946 -0.98420512 -0.07190539 -0.69951794 0.99212271 2.30025478 -4.40758116 1.15407627 -Li -1.14890914 0.55248297 6.50935127 2.42181704 1.54026876 -0.98420512 0.36669328 -0.13822924 0.77164951 3.65342214 5.94726975 -0.59747986 -Li 0.00379864 -0.01815742 11.05216922 -0.00000000 -0.00000000 -5.06653206 0.17560573 -0.14199986 -0.23136511 -0.72861022 2.45202858 -2.91507563 -Cu 0.01204513 -2.91999955 4.32188111 -3.89209729 -9.93077502 2.67304914 3.51324492 -15.27504060 -10.70960613 0.23525448 -44.40232522 -20.73251568 -Cu 2.55622341 1.44599611 4.41936159 10.54635210 1.59473238 2.67304914 14.00207729 9.53251118 7.02963794 39.85034856 19.93140212 17.34839730 -Cu -2.56163493 1.47330674 4.39006628 -6.65425480 8.33604264 2.67304914 -17.76209245 6.41944813 1.58289011 -40.02480706 21.53027495 5.26356153 -7 -Lattice="2.4032220969389333 1.3875009245901433 4.586089349173866 -2.4032220969389266 1.3875009245901546 4.586089349173866 -6.059548686023972e-15 -2.7750018491802972 4.586089349173866" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_vacancy_minim_last_unconverged_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.11423542767904789 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.17843144701571134 primitive_cell="_JSON [[2.5796026880535288, 1.4893343063499869, 4.534965082863371], [-2.5796026880535288, 1.4893343063499869, 4.534965082863371], [0.0, -2.9786686126999737, 4.534965082863371]]" orig_cell="_JSON [[2.5796026880535288, 1.4893343063499869, 4.534965082863371], [-2.5796026880535288, 1.4893343063499869, 4.534965082863371], [0.0, -2.9786686126999737, 4.534965082863371]]" supercell_n="1 1 1" vacancy_Z=29 vacancy_pos="_JSON [[-8.55544342902347e-17, -2.6135738039421845e-16, 8.790298005891113]]" minim_energy=-29.292629418568147 minim_stress="1.0079312397967874 1.0079312397967868 1.161075227844633 -4.0843171644937567e-16 2.9795365229991305e-16 2.172943636572651e-19" MD_pressure_GPa=0.11423542767904789 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 md_energy=-172.54243687273006 vasp_rundir=run_iter_2/run_VASP_cdfcslh9 DFT_FAILED_VASP=T pbc="T T T" -Li 0.04893816 -0.98657064 6.05263056 -2.54482039 1.32722070 -0.98420512 -0.34197514 1.19238821 -1.32389059 -0.47666077 -5.59545954 -0.63970597 -Li 0.90831297 0.50690744 6.24352307 0.12300336 -2.86748946 -0.98420512 0.31830316 0.68586013 -0.06239796 1.00292265 2.59770335 3.80089177 -Li -0.75678760 0.41949169 6.56053339 2.42181704 1.54026876 -0.98420512 0.32949288 0.01917720 -0.04530262 -2.40956997 3.34384624 -1.30642949 -Li -0.00933184 -0.00184058 10.79347515 -0.00000000 -0.00000000 -5.06653206 0.32946359 -0.07636036 -0.21169990 -1.06403476 -0.55965239 -0.32490207 -Cu 0.02118241 -2.76020634 4.10829658 -3.89209729 -9.93077502 2.67304914 -0.31017895 2.61993059 -8.19685136 0.73164088 -1.89396976 -4.71062421 -Cu 2.59448355 1.32754114 4.53394436 10.54635210 1.59473238 2.67304914 4.41276824 -4.46228212 4.85076314 4.31208512 -0.03899328 1.73327396 -Cu -2.63653988 1.43943768 4.50898250 -6.65425480 8.33604264 2.67304914 -4.73787379 0.02128636 4.98937928 -2.09638316 2.14652537 1.44749602 -7 -Lattice="2.3938421773907406 1.3820854255140171 4.56818956821277 -2.393842177390734 1.3820854255140285 4.56818956821277 -6.035897905163701e-15 -2.764170851028045 4.56818956821277" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_vacancy_minim_last_unconverged_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.11423542767904789 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.010031189083385073 primitive_cell="_JSON [[2.5796026880535288, 1.4893343063499869, 4.534965082863371], [-2.5796026880535288, 1.4893343063499869, 4.534965082863371], [0.0, -2.9786686126999737, 4.534965082863371]]" orig_cell="_JSON [[2.5796026880535288, 1.4893343063499869, 4.534965082863371], [-2.5796026880535288, 1.4893343063499869, 4.534965082863371], [0.0, -2.9786686126999737, 4.534965082863371]]" supercell_n="1 1 1" vacancy_Z=29 vacancy_pos="_JSON [[-8.55544342902347e-17, -2.6135738039421845e-16, 8.790298005891113]]" minim_energy=-29.292629418568147 minim_stress="1.0079312397967874 1.0079312397967868 1.161075227844633 -4.0843171644937567e-16 2.9795365229991305e-16 2.172943636572651e-19" MD_pressure_GPa=0.11423542767904789 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 md_energy=-173.79145700184003 vasp_rundir=run_iter_2/run_VASP_9g5xrpl1 DFT_FAILED_VASP=T pbc="T T T" -Li 0.01130669 -0.99695190 5.91773900 -2.54482039 1.32722070 -0.98420512 0.09735237 -1.53443864 -0.59909591 0.30625729 -1.16078895 0.26718038 -Li 0.94737796 0.49712315 6.34070164 0.12300336 -2.86748946 -0.98420512 -0.09852223 0.17907026 0.29903842 -0.96590231 2.40761060 0.84127643 -Li -0.89670774 0.53348281 6.61545674 2.42181704 1.54026876 -0.98420512 -0.58844986 0.79335324 0.39344671 1.96557612 -1.93379743 -2.64083451 -Li 0.04410100 -0.00205711 10.81235624 -0.00000000 -0.00000000 -5.06653206 -1.28712229 1.16862897 -0.22877696 -2.75995104 -0.20541817 1.59994594 -Cu -0.01405593 -2.90504977 4.11896277 -3.89209729 -9.93077502 2.67304914 1.56225036 -3.41495254 -2.23123562 0.96209987 2.44987957 -0.67194847 -Cu 2.64584607 1.43614533 4.47724906 10.54635210 1.59473238 2.67304914 4.12238392 1.45434904 -0.00408204 -5.96074465 -1.18269834 -0.64848318 -Cu -2.64337515 1.46545368 4.48710123 -6.65425480 8.33604264 2.67304914 -3.80789228 1.35398967 2.37070540 6.45266474 -0.37478728 1.25286341 +Lattice="3.4444636602439287 0.0 0.0 0.0 3.4444636602439287 0.0 0.0 0.0 8.491132818610284" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="123 P4/mmm -P 4 2 @ 0.01" optimize_pressure_GPa=0.01559459165316468 optimize_config_type=optimize_last_unconverged optimize_energy=-10.487781004767236 optimize_stress="-0.11234481709795716 -0.11234481709796232 1.06634953242667 1.0184260447422216e-13 -1.2368586380590307e-25 -1.2777443781274995e-38" optimize_virial="_JSON [[11.677266589592982, -1.0565159858089101e-12, -5.886583270285806e-12], [-1.0648704140692145e-12, 11.677266589705809, 3.4819772421681793e-12], [-5.901317889948659e-12, 3.463396852695712e-12, -110.83775904888054]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" orig_cell="_JSON [[3.480551324034921, 0.0, 0.0], [0.0, 3.480551324034921, 0.0], [0.0, 0.0, 8.580094461579385]]" supercell_n="1 1 1" MD_pressure_GPa=0.002462396707805019 MD_temperature_K=2500.0 MD_time_fs=200.0 MD_step=200 md_energy=-33.047890887154345 _ConfigSet_loc=" / 0 / 8" vasp_rundir=run_iter_2/run_VASP_e7_jmhil REF_energy=23.64220906 REF_stress="0.5031403695289772 0.22099345961196543 -0.011969439917569418 0.5471845199640052 -0.3160601803358932 0.26044908420373825" pbc="T T T" +Li 0.06565331 0.25598885 6.94096616 0.43175262 -1.14663029 0.25451588 1.73504910 -0.73828850 -3.55810788 0.92188626 -0.70897019 0.05773266 +Li -0.06082999 0.12077336 2.20740514 -0.91076968 1.49310502 0.45769180 -2.62388621 -3.47953572 4.51936617 0.12972076 -0.96205093 1.00045352 +Li -1.92772411 -1.50950391 1.49841341 0.04213062 0.91028214 -0.47770953 9.60946821 -5.42977386 -0.48579100 -67.00672806 116.00492515 -148.68220230 +Cu 1.72520880 1.57464243 1.95737724 -2.36616917 -3.13860816 3.77958063 -0.54813365 9.10105833 3.80730342 66.87644896 -115.28206987 145.72857943 +Cu 2.03749796 1.80422056 6.87830179 1.73597006 -1.04535076 1.52022176 -5.78241858 -1.79581832 -5.73931958 -1.00219363 0.71987031 -0.03694877 +Cu 1.61399299 1.91154174 4.12926441 1.06708556 2.92720205 -5.53430055 -2.39007887 2.34235807 1.45654886 0.08086572 0.22829553 1.93238547 +4 +Lattice="2.9811665197739545 1.7211772926904951 3.2901792694666017 -2.981166519773811 1.7211772926904965 3.290179269466468 7.67732733297425e-14 -3.442354585381098 3.29017926946659" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_unconverged_MD buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.006910111000525614 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[1.4054326473553391, -2.270406085358445e-13, -1.7828175020148517e-12], [-2.2670754162845697e-13, 1.4054326473587682, 1.0219707025083125e-12], [-1.8009066460322742e-12, 1.0241217596185237e-12, 0.9360567951280887]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.15532430809614928 primitive_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" orig_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" supercell_n="1 1 1" vacancy_Z=3 vacancy_pos="_JSON [[-2.220446049250313e-16, -1.1102230246251565e-16, 2.795675471961571]]" optimize_energy=-7.94668157996966 optimize_stress="-0.013874820797069375 -0.013874820797069686 -0.009241012233994247 -2.467644144577008e-16 5.14569876630686e-16 -1.81999202058071e-17" MD_pressure_GPa=0.006910111000525614 MD_temperature_K=50.0 MD_time_fs=0.0 MD_step=0 md_energy=-7.946681579547871 _ConfigSet_loc=" / 0 / 9" vasp_rundir=run_iter_2/run_VASP_67rpy20s REF_energy=-6.79640742 REF_stress="-0.0007650593661689761 -0.0007650913913523011 0.01603360238596736 2.4447991246084722e-08 -7.532253213115916e-08 -1.4948414356490404e-07" pbc="T T T" +Li -1.57890507 -0.52474221 7.08288401 0.08579440 -0.01473186 -0.04563145 0.12621885 -0.22330292 0.03737964 0.08579441 -0.01473188 -0.04563145 -0.18785881 -0.26057449 0.08011243 +Li 1.24389262 -1.10500080 7.08288401 -0.03013904 0.08166606 -0.04563145 -0.34395661 -0.05208467 -0.04708221 -0.03013903 0.08166609 -0.04563147 0.31959506 -0.03240527 0.08011376 +Li 0.33501245 1.62974300 7.08288401 -0.05565537 -0.06693420 -0.04563145 0.06760292 0.36458958 0.01821263 -0.05565537 -0.06693418 -0.04563145 -0.13173786 0.29298110 0.08011329 +Li 0.00000000 0.00000000 4.71376187 0.00000000 -0.00000000 0.13689434 0.15013485 -0.08920199 -0.00851006 -0.00000000 -0.00000002 0.13689438 0.00000160 -0.00000134 -0.24033948 +4 +Lattice="2.986787817392266 1.724422750383622 3.2963832425652497 -2.9867878173921216 1.7244227503836234 3.296383242565116 7.691803727219789e-14 -3.448845500767352 3.296383242565238" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_unconverged_MD buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.006910111000525614 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[1.4054326473553391, -2.270406085358445e-13, -1.7828175020148517e-12], [-2.2670754162845697e-13, 1.4054326473587682, 1.0219707025083125e-12], [-1.8009066460322742e-12, 1.0241217596185237e-12, 0.9360567951280887]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" orig_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" supercell_n="1 1 1" vacancy_Z=3 vacancy_pos="_JSON [[-2.220446049250313e-16, -1.1102230246251565e-16, 2.795675471961571]]" optimize_energy=-7.94668157996966 optimize_stress="-0.013874820797069375 -0.013874820797069686 -0.009241012233994247 -2.467644144577008e-16 5.14569876630686e-16 -1.81999202058071e-17" MD_pressure_GPa=0.006910111000525614 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 MD_step=100 md_energy=-8.567978811932468 _ConfigSet_loc=" / 0 / 10" vasp_rundir=run_iter_2/run_VASP_m69a_qyj REF_energy=-6.69751212 REF_stress="0.0006874393844606523 0.001570324287183607 0.00809473834009899 -0.0013346320825305105 0.0010688510228946664 0.005794573194660862" pbc="T T T" +Li -1.21173125 -0.37048964 7.53251358 0.08579440 -0.01473186 -0.04563145 -0.34163285 -1.52891394 -0.12358802 -0.52762487 -0.32616750 0.30170059 -0.36824789 -0.28108780 -0.01027497 +Li 1.25548260 -1.30091179 7.13301689 -0.03013904 0.08166606 -0.04563145 0.25904502 0.23490848 -0.43701231 0.40385199 -0.16803956 -0.32021103 0.33278505 0.17994819 0.03265643 +Li 0.16345775 1.86432255 6.64607865 -0.05565537 -0.06693420 -0.04563145 0.50972001 1.41870369 0.76754288 -0.35226270 0.65454929 -0.69400167 0.26678064 0.14984192 0.18997192 +Li -0.20720910 -0.19292113 4.69975959 0.00000000 -0.00000000 0.13689434 -0.42713218 -0.12469823 -0.20694255 0.47603557 -0.16034223 0.71251211 -0.23131780 -0.04870231 -0.21235338 +4 +Lattice="2.990800109187681 1.7267392481317718 3.300811428378002 -2.9908001091875365 1.7267392481317732 3.3008114283778682 7.702136486984962e-14 -3.4534784962636516 3.3008114283779904" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_unconverged_MD buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.006910111000525614 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[1.4054326473553391, -2.270406085358445e-13, -1.7828175020148517e-12], [-2.2670754162845697e-13, 1.4054326473587682, 1.0219707025083125e-12], [-1.8009066460322742e-12, 1.0241217596185237e-12, 0.9360567951280887]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.07705526528568285 primitive_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" orig_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" supercell_n="1 1 1" vacancy_Z=3 vacancy_pos="_JSON [[-2.220446049250313e-16, -1.1102230246251565e-16, 2.795675471961571]]" optimize_energy=-7.94668157996966 optimize_stress="-0.013874820797069375 -0.013874820797069686 -0.009241012233994247 -2.467644144577008e-16 5.14569876630686e-16 -1.81999202058071e-17" MD_pressure_GPa=0.006910111000525614 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 MD_step=150 md_energy=-8.259757750789737 _ConfigSet_loc=" / 0 / 11" vasp_rundir=run_iter_2/run_VASP_vpik_i82 REF_energy=-6.51286614 REF_stress="-0.00035325320732579253 -0.004020448036985862 0.010448356843230752 -0.004414045410591976 0.006801215720248762 0.007314236150911135" pbc="T T T" +Li -1.35952606 -0.28615075 7.46550540 0.08579440 -0.01473186 -0.04563145 1.69212299 0.01657020 0.35943603 1.11318560 -1.69608914 0.61505036 0.11209478 -0.73936996 -0.11359637 +Li 1.31502452 -1.32836922 7.26500774 -0.03013904 0.08166606 -0.04563145 -0.60564737 -0.10054194 -0.58116469 -0.73477164 0.15411423 -1.02525498 0.10238823 0.38070468 0.00853333 +Li 0.02074341 1.90529419 6.60964650 -0.05565537 -0.06693420 -0.04563145 -0.44933799 0.48573085 1.13704894 0.60669329 0.26221985 -0.83618626 0.46637927 0.06514128 0.21885408 +Li 0.02375814 -0.29077424 4.70615136 0.00000000 -0.00000000 0.13689434 -0.63713764 -0.40175911 -0.91532027 -0.98510725 1.27975506 1.24639088 -0.68086228 0.29352400 -0.11379104 +4 +Lattice="2.9955254462713206 1.7294674227690228 3.306026570172568 -2.9955254462711762 1.729467422769024 3.3060265701724343 7.714305535345434e-14 -3.4589348455381534 3.3060265701725564" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_unconverged_MD buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.006910111000525614 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[1.4054326473553391, -2.270406085358445e-13, -1.7828175020148517e-12], [-2.2670754162845697e-13, 1.4054326473587682, 1.0219707025083125e-12], [-1.8009066460322742e-12, 1.0241217596185237e-12, 0.9360567951280887]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.06127889800777275 primitive_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" orig_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" supercell_n="1 1 1" vacancy_Z=3 vacancy_pos="_JSON [[-2.220446049250313e-16, -1.1102230246251565e-16, 2.795675471961571]]" optimize_energy=-7.94668157996966 optimize_stress="-0.013874820797069375 -0.013874820797069686 -0.009241012233994247 -2.467644144577008e-16 5.14569876630686e-16 -1.81999202058071e-17" MD_pressure_GPa=0.006910111000525614 MD_temperature_K=1250.0 MD_time_fs=200.0 MD_step=200 md_energy=-8.322863219901377 _ConfigSet_loc=" / 0 / 12" vasp_rundir=run_iter_2/run_VASP_1tiiv7um REF_energy=-6.65746941 REF_stress="0.0037570211809696634 -0.005297768654096192 0.010922647779782158 0.0008935201908546038 -0.0009211594282676978 0.0013769779819271222" pbc="T T T" +Li -1.00684588 -0.65421685 7.53938431 0.08579440 -0.01473186 -0.04563145 -0.23720611 -1.43036125 -1.02772260 -0.18242221 -1.04031542 0.61958269 -0.49635291 -0.48866033 0.02108211 +Li 1.59574291 -1.00758930 6.73915574 -0.03013904 0.08166606 -0.04563145 0.74053478 1.67208352 0.24993523 0.10689084 -0.13803231 -0.79394679 0.22507511 0.29014770 0.19685478 +Li -0.30455790 1.72209025 7.11609944 -0.05565537 -0.06693420 -0.04563145 -1.28948037 -0.16374537 1.31798646 -0.22462235 0.91611476 -0.56870021 0.33484603 0.30273285 0.06689738 +Li -0.28433914 -0.06028411 4.69282358 0.00000000 -0.00000000 0.13689434 0.78615171 -0.07797690 -0.54019909 0.30015372 0.26223296 0.74306431 -0.06356823 -0.10422022 -0.28483427 7 -Lattice="2.385688686227907 1.3773780051963194 4.5526301910632005 -2.3856886862279003 1.3773780051963307 4.5526301910632005 -6.01533947374565e-15 -2.7547560103926494 4.5526301910632005" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_vacancy_minim_last_unconverged_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.11423542767904789 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.5796026880535288, 1.4893343063499869, 4.534965082863371], [-2.5796026880535288, 1.4893343063499869, 4.534965082863371], [0.0, -2.9786686126999737, 4.534965082863371]]" orig_cell="_JSON [[2.5796026880535288, 1.4893343063499869, 4.534965082863371], [-2.5796026880535288, 1.4893343063499869, 4.534965082863371], [0.0, -2.9786686126999737, 4.534965082863371]]" supercell_n="1 1 1" vacancy_Z=29 vacancy_pos="_JSON [[-8.55544342902347e-17, -2.6135738039421845e-16, 8.790298005891113]]" minim_energy=-29.292629418568147 minim_stress="1.0079312397967874 1.0079312397967868 1.161075227844633 -4.0843171644937567e-16 2.9795365229991305e-16 2.172943636572651e-19" MD_pressure_GPa=0.11423542767904789 MD_temperature_K=1250.0 MD_time_fs=200.0 md_energy=-173.86167532542373 vasp_rundir=run_iter_2/run_VASP_ra50r_f1 DFT_FAILED_VASP=T pbc="T T T" -Li -0.01042463 -0.99598928 5.90821529 -2.54482039 1.32722070 -0.98420512 -0.16701853 0.43810220 -1.44374280 2.00966630 -4.15089637 0.62547740 -Li 0.88065569 0.47600076 6.33710776 0.12300336 -2.86748946 -0.98420512 -1.47469150 0.07101327 0.62160502 0.94591971 3.72876761 -0.16558940 -Li -0.86374355 0.49836057 6.62220430 2.42181704 1.54026876 -0.98420512 1.19584793 0.52601799 0.32353914 -0.25434977 0.73101161 -1.65633149 -Li 0.06427563 0.06559068 10.85639173 -0.00000000 -0.00000000 -5.06653206 -0.07534928 0.70209747 -0.22382737 -2.99603151 -4.07533168 0.00508412 -Cu -0.08273214 -2.75820949 4.04451254 -3.89209729 -9.93077502 2.67304914 -1.71186754 0.90886834 -2.01025734 1.52280069 -3.39445016 10.45896732 -Cu 2.65637260 1.36120267 4.40471945 10.54635210 1.59473238 2.67304914 2.92226673 -3.57120164 0.09308198 -9.13193709 2.86991018 -0.75256111 -Cu -2.58136866 1.39220556 4.57436273 -6.65425480 8.33604264 2.67304914 -0.68918780 0.92510236 2.63960138 7.90393166 4.29098882 -8.51504684 +Lattice="-3.370888972618918 3.3708889726189075 3.3708889726189155 3.370888972618919 -3.370888972618913 3.3708889726189226 3.370888972618919 3.370888972618913 -3.3708889726189226" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_converged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="72 Ibam -I 2 2c @ 0.01" optimize_pressure_GPa=0.08982164474723853 optimize_config_type=optimize_last_converged optimize_virial="_JSON [[0.11887672912945413, -4.009792498038678e-12, 2.9108382371134667e-12], [-4.022560062821867e-12, 0.11887672910391078, -1.2445600106048005e-13], [2.902900142487397e-12, -1.3533618670180658e-13, 0.11887672911346914]]" optimize_n_steps=1 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" orig_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" supercell_n="2 2 2" vacancy_Z=3 vacancy_pos="_JSON [[9.339495693778784e-17, 3.3649079461064386, 9.339495693778784e-17]]" optimize_energy=-17.464787249686193 optimize_stress="-0.0007758959958753512 -0.0007758959958753487 -0.0007758959958753576 -1.7950693536700974e-18 -1.876384516606509e-18 2.6291902682773483e-18" MD_pressure_GPa=4.3129520870646914e-05 MD_temperature_K=50.0 MD_time_fs=0.0 MD_step=0 md_energy=-17.46478724968584 _ConfigSet_loc=" / 0 / 13" vasp_rundir=run_iter_2/run_VASP_94b13jb1 REF_energy=-12.59279465 REF_stress="-0.0022013299434109432 -0.002201300664491634 -0.0022013695208203104 1.8094759106848154e-07 1.0410213071060687e-07 1.610184524295363e-07" pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.12428777 -0.27477600 -0.22066932 -0.00000001 0.00000003 -0.00000001 -0.00000177 -0.00000040 0.00000042 +Li 1.68544449 1.68544449 -1.68544449 0.00000000 0.00000000 0.00000000 -0.04216442 0.14678332 0.06980020 -0.00000007 -0.00000004 0.00000009 0.00000025 0.00000131 -0.00000096 +Li 1.68544449 -1.68544449 1.68544449 0.00000000 0.00000000 0.00000000 -0.26448316 0.07055425 0.16163723 -0.00000004 0.00000007 -0.00000004 -0.00000023 -0.00000022 0.00000069 +Li 3.37088897 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.22228664 0.10066387 0.20327432 0.00000010 0.00000002 0.00000002 0.00000175 0.00000044 0.00000064 +Li -1.68544449 1.68544449 1.68544449 0.00000000 0.00000000 0.00000000 0.33196032 -0.13368197 -0.21330176 0.00000009 -0.00000004 -0.00000007 -0.00000040 -0.00000124 -0.00000081 +Li 0.00000000 0.00000000 3.37088897 0.00000000 0.00000000 0.00000000 0.08425775 0.09140639 0.08022683 0.00000002 0.00000002 0.00000010 -0.00000005 -0.00000033 -0.00000050 +Li 1.68544449 1.68544449 1.68544449 0.00000000 0.00000000 0.00000000 0.23700392 -0.00094986 -0.08096750 -0.00000008 -0.00000006 -0.00000008 0.00000045 0.00000043 0.00000053 7 -Lattice="3.4170534767639413 1.958489301077554 2.7744518556102546 -3.3631797244889015 1.9719192283582363 2.7027123983445938 0.038567534333597574 -3.9771348751916222 2.769986097085438" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_minim_last_unconverged_MD buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.22523662841918016 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.1404073783085007 primitive_cell="_JSON [[3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [-3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [0.0, -3.8710381431733305, 2.8798821628189346]]" orig_cell="_JSON [[3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [-3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [0.0, -3.8710381431733305, 2.8798821628189346]]" supercell_n="1 1 1" vacancy_Z=29 vacancy_pos="_JSON [[0.07827469728108366, -1.983991565851314, 3.039116333397912]]" minim_energy=-26.301299363010827 minim_stress="0.015011127316265124 0.20188230864990436 0.21423618401790745 -0.09248991245025853 0.02361328118259433 0.05046246938913809" MD_pressure_GPa=0.22523662841918016 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 md_energy=-102.83103552729335 vasp_rundir=run_iter_2/run_VASP_htqdmsu_ REF_energy=850.34283305 REF_stress="0.72403541080931 -16.067240813835 -9.547774608083959 14.126132078034628 2.4472929011735083 -3.311409979962679" pbc="T T T" -Li 0.07845640 -0.23035865 2.53221462 0.10084104 -7.02446618 8.39269823 0.73267002 0.92225962 -0.32117600 -1.68650935 0.40232993 -1.49898511 -0.12855944 -0.96070467 0.19785184 -Li 0.09461929 0.15856196 6.75035679 0.14897805 -2.71984285 -5.76877017 1.18084955 -0.50485169 0.43675560 0.09819686 1.22750907 2.09525388 0.10869052 -2.80602659 0.40110292 -Cu 0.02686802 1.30369130 5.44237943 -0.45922884 -7.44898499 1.66236139 -2.79650968 -2.12250938 -0.17737846 2.29813209 -2.39565710 -3.47384493 -0.22772510 2.74512697 -3.43057355 -Cu 1.79830171 -1.61978093 5.26664768 -3.21510639 -9.77472542 1.80584754 -2.34194794 -0.36349661 -0.05118306 -3.12684570 0.10241847 2.31466586 735.02063418 2315.30998692 -1696.98183464 -Cu -1.59699745 -1.55094844 5.16301504 2.80434148 -13.56680951 -6.49219621 1.88797248 -2.16090193 -1.19667492 1.04467536 -2.73989552 3.92770394 61.99736265 1968.21865928 -1691.38683526 -Cu -1.64960452 1.97246175 2.78313364 4.61044233 20.65190746 -2.23179554 -3.61923565 2.18346755 -1.16030671 -3.24561813 2.73859615 -4.66788547 -60.08066934 -1967.75123941 1692.81581228 -Cu 1.61617093 1.90564069 2.82794618 -3.99026767 19.88292149 2.63185477 4.95620122 2.04603244 2.46996356 4.61796887 0.66469900 1.30309183 -736.68973348 -2314.75580249 1698.38447640 +Lattice="-3.3708532460794673 3.3708532460794567 3.3708532460794647 3.3708532460794682 -3.370853246079462 3.370853246079472 3.3708532460794682 3.370853246079462 -3.370853246079472" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_converged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="72 Ibam -I 2 2c @ 0.01" optimize_pressure_GPa=0.08982164474723853 optimize_config_type=optimize_last_converged optimize_virial="_JSON [[0.11887672912945413, -4.009792498038678e-12, 2.9108382371134667e-12], [-4.022560062821867e-12, 0.11887672910391078, -1.2445600106048005e-13], [2.902900142487397e-12, -1.3533618670180658e-13, 0.11887672911346914]]" optimize_n_steps=1 E_per_atom_dist_to_nearby=0.02439695985979462 primitive_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" orig_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" supercell_n="2 2 2" vacancy_Z=3 vacancy_pos="_JSON [[9.339495693778784e-17, 3.3649079461064386, 9.339495693778784e-17]]" optimize_energy=-17.464787249686193 optimize_stress="-0.0007758959958753512 -0.0007758959958753487 -0.0007758959958753576 -1.7950693536700974e-18 -1.876384516606509e-18 2.6291902682773483e-18" MD_pressure_GPa=4.3129520870646914e-05 MD_temperature_K=316.6666666666667 MD_time_fs=50.0 MD_step=50 md_energy=-17.29400853066728 _ConfigSet_loc=" / 0 / 14" vasp_rundir=run_iter_2/run_VASP_6dzbsmrk REF_energy=-12.58709249 REF_stress="-0.0021585036038493668 -0.0022202752891399575 -0.0021638248461452025 -2.2293771820340873e-05 -2.8741725102071842e-05 -2.6585939057537395e-05" pbc="T T T" +Li -0.03545649 -0.05836482 -0.01785806 0.00000000 0.00000000 0.00000000 -0.28900024 0.17718721 0.56499056 0.62503816 1.11225552 0.25296791 0.05896385 0.02845285 0.03567078 +Li 1.64871554 1.68177900 -1.66712247 0.00000000 0.00000000 0.00000000 -0.31858165 -0.20030554 0.10777814 0.46408642 0.02155437 -0.36073439 -0.01987033 0.03239140 0.03059311 +Li 1.66958108 -1.70633359 1.66975881 0.00000000 0.00000000 0.00000000 -0.79696751 -0.11300996 0.22234292 0.21973099 0.41273886 0.26701103 -0.04148847 -0.01206751 0.01448937 +Li 3.33274949 0.02542732 0.03478312 0.00000000 0.00000000 0.00000000 0.36071099 0.46980143 -0.17710528 0.66229121 -0.52140832 -0.65001010 0.07909343 -0.00501732 -0.00242428 +Li -1.61627086 1.70141655 1.68403046 0.00000000 0.00000000 0.00000000 0.33952107 -0.24756405 0.02802394 -1.05298593 -0.29116859 0.07423097 -0.03242894 0.01814521 -0.06344903 +Li 0.02184305 0.03075390 3.35203105 0.00000000 0.00000000 0.00000000 0.07130958 -0.31052197 -0.60977183 -0.36338441 -0.49445668 0.39278872 0.02582805 -0.05455039 0.00640340 +Li 1.72054469 1.69617490 1.68608358 0.00000000 0.00000000 0.00000000 0.63300777 0.22441287 -0.13625845 -0.55477644 -0.23951516 0.02374585 -0.07009758 -0.00735423 -0.02128335 7 -Lattice="3.4387691825347013 1.9709356902565898 2.7920837658455717 -3.384553057346531 1.9844509660257683 2.7198883973813484 0.03881263474937606 -4.0024099524907015 2.78758962699284" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_minim_last_unconverged_MD buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.22523662841918016 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [-3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [0.0, -3.8710381431733305, 2.8798821628189346]]" orig_cell="_JSON [[3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [-3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [0.0, -3.8710381431733305, 2.8798821628189346]]" supercell_n="1 1 1" vacancy_Z=29 vacancy_pos="_JSON [[0.07827469728108366, -1.983991565851314, 3.039116333397912]]" minim_energy=-26.301299363010827 minim_stress="0.015011127316265124 0.20188230864990436 0.21423618401790745 -0.09248991245025853 0.02361328118259433 0.05046246938913809" MD_pressure_GPa=0.22523662841918016 MD_temperature_K=1250.0 MD_time_fs=200.0 md_energy=-104.47155915195502 vasp_rundir=run_iter_2/run_VASP_vbdjreg7 REF_energy=879.31621733 REF_stress="1.5008995515983006 -13.159452033704273 -13.427737731516649 14.986278861472202 0.8136335805406355 -0.87704189001233" pbc="T T T" -Li -0.03150159 -0.14575194 2.48754182 0.10084104 -7.02446618 8.39269823 1.08034510 0.64736553 -0.39326766 0.06506247 -2.32561064 0.15713432 0.04226031 -0.97503617 0.25582126 -Li -0.01176521 0.21868608 6.83173740 0.14897805 -2.71984285 -5.76877017 -1.64788982 -0.43034905 -0.07004423 0.18861011 -0.44077764 0.97340503 0.32470999 -2.67155329 0.79576445 -Cu 0.01855763 1.23790665 5.45578650 -0.45922884 -7.44898499 1.66236139 2.01314547 -2.53293665 -2.43154690 0.74743825 3.79882683 -4.75782304 0.11171991 2.87404959 -4.02261727 -Cu 1.74632223 -1.67877978 5.31956941 -3.21510639 -9.77472542 1.80584754 1.75834340 -0.45396585 -0.02309873 2.80963687 4.23324504 0.13904513 -58.98744831 2197.01191525 -2316.35144432 -Cu -1.57954926 -1.52716334 5.13956456 2.80434148 -13.56680951 -6.49219621 -4.35000492 2.45376118 -2.87249160 -1.58818092 -3.63463896 5.19833162 277.08232133 1837.68036170 -1747.69158802 -Cu -1.68337431 2.04224512 2.76392915 4.61044233 20.65190746 -2.23179554 2.25639485 -1.25428400 -1.13577659 -1.18310260 0.46106957 -1.71811159 -275.43235558 -1837.49588061 1749.02456415 -Cu 1.71776735 1.93378002 2.94323333 -3.99026767 19.88292149 2.63185477 -1.11033409 1.57040883 6.92622571 -1.03946418 -2.09211419 0.00801853 56.85879234 -2196.42385647 2317.98949974 +Lattice="-3.370373493587657 3.370373493587646 3.370373493587654 3.3703734935876577 -3.3703734935876515 3.3703734935876613 3.3703734935876577 3.3703734935876515 -3.3703734935876613" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_converged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="72 Ibam -I 2 2c @ 0.01" optimize_pressure_GPa=0.08982164474723853 optimize_config_type=optimize_last_converged optimize_virial="_JSON [[0.11887672912945413, -4.009792498038678e-12, 2.9108382371134667e-12], [-4.022560062821867e-12, 0.11887672910391078, -1.2445600106048005e-13], [2.902900142487397e-12, -1.3533618670180658e-13, 0.11887672911346914]]" optimize_n_steps=1 E_per_atom_dist_to_nearby=0.06733613353201306 primitive_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" orig_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" supercell_n="2 2 2" vacancy_Z=3 vacancy_pos="_JSON [[9.339495693778784e-17, 3.3649079461064386, 9.339495693778784e-17]]" optimize_energy=-17.464787249686193 optimize_stress="-0.0007758959958753512 -0.0007758959958753487 -0.0007758959958753576 -1.7950693536700974e-18 -1.876384516606509e-18 2.6291902682773483e-18" MD_pressure_GPa=4.3129520870646914e-05 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 MD_step=100 md_energy=-16.99343431496175 _ConfigSet_loc=" / 0 / 15" vasp_rundir=run_iter_2/run_VASP_2jz_0td5 REF_energy=-12.57153349 REF_stress="-0.002538918042611848 -0.002014542328291101 -0.002182775459707919 -2.4285836838994275e-05 -8.287968896568735e-06 -0.00011744994750081925" pbc="T T T" +Li -0.05377290 0.01958508 0.00375384 0.00000000 0.00000000 0.00000000 0.60003769 0.80767242 -0.28121487 0.99542351 -0.46644413 -0.32891608 0.04013588 -0.08126916 0.06735003 +Li 1.52871983 1.64577300 -1.66763300 0.00000000 0.00000000 0.00000000 -0.07161161 0.38352215 -0.39900120 1.95454515 0.63182766 -0.37707391 0.12640059 0.14270931 0.05871095 +Li 1.63528740 -1.71117432 1.65702984 0.00000000 0.00000000 0.00000000 -1.15129898 0.85679504 0.89584573 0.59090367 0.43468556 0.44221140 -0.05561649 0.02503822 -0.05655503 +Li 3.37901839 0.02193909 -0.01480197 0.00000000 0.00000000 0.00000000 0.51782280 -0.55766048 -0.37969421 -0.20793275 -0.53632126 0.23406229 0.00944474 0.00676322 0.01457175 +Li -1.57536291 1.69140826 1.71781469 0.00000000 0.00000000 0.00000000 -0.16770687 -1.02336751 -0.33926221 -1.42937851 -0.10592658 -0.41488873 -0.09872558 0.06111636 -0.06628246 +Li 0.04232758 0.03338013 3.34516616 0.00000000 0.00000000 0.00000000 -0.19097158 -0.43665209 0.79825188 -0.56058706 -0.43099306 0.60529458 -0.02132013 -0.15083138 -0.00193147 +Li 1.78452960 1.66946226 1.69941744 0.00000000 0.00000000 0.00000000 0.46372856 -0.03030953 -0.29492512 -1.34297401 0.47317183 -0.16068955 -0.00031902 -0.00352657 -0.01586378 7 -Lattice="4.701784066773463 -0.15266749417996772 0.13968897717649587 -2.4831059616787288 4.0888771830747475 -0.058771463369698615 0.13018252191097224 0.011915882179955128 5.022613592428014" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_interstitial_minim_last_unconverged_MD buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="145 P3_2 P 32 @ 0.01" minim_pressure_GPa=0.30505040271533734 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.5536842610356629 primitive_cell="_JSON [[4.9765880059850005, 0.0, 0.0], [-2.4882940029925003, 4.309851637351954, 0.0], [0.0, 0.0, 4.637909090796725]]" orig_cell="_JSON [[4.9765880059850005, 0.0, 0.0], [-2.4882940029925003, 4.309851637351954, 0.0], [0.0, 0.0, 4.637909090796725]]" supercell_n="1 1 1" interstitial=6 minim_energy=-32.27300118810238 minim_stress="0.5737827702294158 0.31389171013237693 -0.06711408415968796 0.21973708478344084 -0.03570801822383152 -0.1761020907919186" MD_pressure_GPa=0.30505040271533734 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 md_energy=-350.2436086770421 vasp_rundir=run_iter_2/run_VASP_mmt5idpi DFT_FAILED_VASP=T pbc="T T T" -Li 3.31928247 0.06886055 0.29913612 2.58732657 -0.54289959 2.65887003 -3.53649304 -1.58418629 -1.86087676 4.07987788 2.13019472 -2.17837128 -Li 3.04905016 2.90513657 0.26073612 -2.08286388 2.25147079 1.10189467 0.86627364 2.03288584 1.98733327 4.78355236 2.05790372 0.23504699 -Li 1.34180172 1.49613153 5.24732616 -3.11709364 0.23195635 5.21316968 -2.31285774 0.53257950 0.67297823 -9.39127396 -1.99382365 3.02785506 -Cu 2.15679921 4.44146975 0.52227118 0.28037252 9.52134624 -1.67664953 0.37635784 1.83858219 -7.36408407 22.58364484 -5.01241913 -11.74176644 -Cu -2.01981481 4.36870310 5.28994235 0.78780051 -5.69879306 -4.16927385 -6.04678438 -5.48842663 2.33168521 -0.57566531 -2.92737828 19.54150655 -Cu 0.00913576 0.25596240 0.03318700 6.08279548 0.96070889 -8.04458805 4.33280756 -4.70306660 11.06173920 -7.48612311 -1.55236554 -9.19888991 -Cu 0.49407979 0.48986841 4.99990226 -4.53833756 -6.72378963 4.91657705 6.32069612 7.37163199 -6.82877507 -13.99401270 7.29788817 0.31461903 +Lattice="-3.369486103885049 3.3694861038850386 3.3694861038850465 3.36948610388505 -3.369486103885044 3.3694861038850537 3.36948610388505 3.369486103885044 -3.3694861038850537" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_converged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="72 Ibam -I 2 2c @ 0.01" optimize_pressure_GPa=0.08982164474723853 optimize_config_type=optimize_last_converged optimize_virial="_JSON [[0.11887672912945413, -4.009792498038678e-12, 2.9108382371134667e-12], [-4.022560062821867e-12, 0.11887672910391078, -1.2445600106048005e-13], [2.902900142487397e-12, -1.3533618670180658e-13, 0.11887672911346914]]" optimize_n_steps=1 E_per_atom_dist_to_nearby=0.1299038547563529 primitive_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" orig_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" supercell_n="2 2 2" vacancy_Z=3 vacancy_pos="_JSON [[9.339495693778784e-17, 3.3649079461064386, 9.339495693778784e-17]]" optimize_energy=-17.464787249686193 optimize_stress="-0.0007758959958753512 -0.0007758959958753487 -0.0007758959958753576 -1.7950693536700974e-18 -1.876384516606509e-18 2.6291902682773483e-18" MD_pressure_GPa=4.3129520870646914e-05 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 MD_step=150 md_energy=-16.55546026639137 _ConfigSet_loc=" / 0 / 16" vasp_rundir=run_iter_2/run_VASP_97wpjzvy REF_energy=-12.49705094 REF_stress="-0.0034920710908928026 -0.002767180960227878 -0.002903014199319416 -0.00024334985602606047 -0.0006079280944154943 -0.0005830256713729723" pbc="T T T" +Li 0.03693605 0.04939141 -0.06550768 0.00000000 0.00000000 0.00000000 1.08205662 0.10934700 0.27049332 -0.56869322 -0.81872772 1.13430223 -0.09061850 0.00026112 0.19467630 +Li 1.48755114 1.68325037 -1.74229123 0.00000000 0.00000000 0.00000000 0.39303007 -0.02245332 -1.11780135 1.90939640 -0.36770427 0.61695599 0.32682678 0.22962368 0.19343178 +Li 1.61822385 -1.69670792 1.60946717 0.00000000 0.00000000 0.00000000 -1.57585774 0.87192174 0.95536033 1.08640258 0.09556728 0.61545194 -0.18602011 0.01962355 0.12761385 +Li 3.32584536 -0.08313623 -0.05991223 0.00000000 0.00000000 0.00000000 0.71652182 -0.71844030 -0.34289798 0.56380109 1.13301817 0.89140502 0.06463047 0.28056766 -0.00589179 +Li -1.57105563 1.67902533 1.75264238 0.00000000 0.00000000 0.00000000 -0.27913284 -0.32009468 0.20762344 -1.23191133 0.45191752 -0.46715243 -0.08512401 -0.12485217 -0.19070392 +Li 0.03646332 0.05183833 3.50538493 0.00000000 0.00000000 0.00000000 -0.44516673 -1.02551522 0.12036178 -0.38822167 -0.80125925 -2.14424274 -0.02771248 -0.27458744 -0.28554920 +Li 1.80500813 1.68582481 1.73918888 0.00000000 0.00000000 0.00000000 0.10854879 1.10523478 -0.09313954 -1.37077385 0.30718827 -0.64672002 -0.00198215 -0.13063640 -0.03357704 7 -Lattice="4.68984403272089 -0.15227979983813034 0.1393342413739645 -2.476800191503508 4.078493606945063 -0.05862221507075766 0.12985192745521015 0.011885622168654209 5.009858821797371" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_interstitial_minim_last_unconverged_MD buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="145 P3_2 P 32 @ 0.01" minim_pressure_GPa=0.30505040271533734 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.04608573844804198 primitive_cell="_JSON [[4.9765880059850005, 0.0, 0.0], [-2.4882940029925003, 4.309851637351954, 0.0], [0.0, 0.0, 4.637909090796725]]" orig_cell="_JSON [[4.9765880059850005, 0.0, 0.0], [-2.4882940029925003, 4.309851637351954, 0.0], [0.0, 0.0, 4.637909090796725]]" supercell_n="1 1 1" interstitial=6 minim_energy=-32.27300118810238 minim_stress="0.5737827702294158 0.31389171013237693 -0.06711408415968796 0.21973708478344084 -0.03570801822383152 -0.1761020907919186" MD_pressure_GPa=0.30505040271533734 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 md_energy=-353.7967983351555 vasp_rundir=run_iter_2/run_VASP_4lwkgva3 DFT_FAILED_VASP=T pbc="T T T" -Li 3.42757098 0.10252643 0.31991798 2.58732657 -0.54289959 2.65887003 -0.15938082 0.20613699 -0.79623620 -4.08216897 1.64661536 1.54589051 -Li 3.28787383 2.98756244 0.24332860 -2.08286388 2.25147079 1.10189467 0.44479661 -0.41768545 2.34673355 -2.33798029 1.36999808 2.81261873 -Li 1.06955827 1.58882788 5.23095379 -3.11709364 0.23195635 5.21316968 -0.32445031 1.38122294 -0.10019372 0.26464638 -0.24977944 -3.62253103 -Cu 2.24972016 4.49756644 0.44146125 0.28037252 9.52134624 -1.67664953 0.52294460 0.12594245 6.60588777 -0.58347704 -4.00101426 3.28311369 -Cu -2.00868906 4.35363253 5.36611162 0.78780051 -5.69879306 -4.16927385 -2.57138593 1.58718225 -1.72995320 -6.37627057 -4.27179015 2.24990540 -Cu -0.03681375 0.20381765 0.01189954 6.08279548 0.96070889 -8.04458805 1.15950641 -1.63025886 -3.63625607 6.85487853 1.43898592 5.26266135 -Cu 0.42404191 0.45267790 4.99809802 -4.53833756 -6.72378963 4.91657705 0.92796944 -1.25254033 -2.68998212 6.26037196 4.06698449 -11.53165864 -7 -Lattice="4.678669751016528 -0.15191696956714396 0.13900225590636403 -2.470898830419393 4.068775962568089 -0.05848253853977626 0.12954253507305089 0.011857302828092456 4.997922055162217" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_interstitial_minim_last_unconverged_MD buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="145 P3_2 P 32 @ 0.01" minim_pressure_GPa=0.30505040271533734 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[4.9765880059850005, 0.0, 0.0], [-2.4882940029925003, 4.309851637351954, 0.0], [0.0, 0.0, 4.637909090796725]]" orig_cell="_JSON [[4.9765880059850005, 0.0, 0.0], [-2.4882940029925003, 4.309851637351954, 0.0], [0.0, 0.0, 4.637909090796725]]" supercell_n="1 1 1" interstitial=6 minim_energy=-32.27300118810238 minim_stress="0.5737827702294158 0.31389171013237693 -0.06711408415968796 0.21973708478344084 -0.03570801822383152 -0.1761020907919186" MD_pressure_GPa=0.30505040271533734 MD_temperature_K=1250.0 MD_time_fs=200.0 md_energy=-354.1193985042918 vasp_rundir=run_iter_2/run_VASP_xqf8wp0m DFT_FAILED_VASP=T pbc="T T T" -Li 3.30413767 0.22440108 0.34697791 2.58732657 -0.54289959 2.65887003 -0.63603429 1.16341704 0.61339069 3.61585711 -0.90603906 0.86635911 -Li 3.19964270 2.99887908 0.26220855 -2.08286388 2.25147079 1.10189467 -1.35370952 -1.01713112 -1.40392072 -2.36451620 -0.28895120 2.52736893 -Li 1.00352821 1.58579970 5.27843251 -3.11709364 0.23195635 5.21316968 -0.80375472 -0.01273256 0.00315130 1.23806434 2.43921861 -4.73250379 -Cu 2.21452665 4.34852441 0.48692994 0.28037252 9.52134624 -1.67664953 1.45223413 1.65341818 -4.15685753 -0.19002700 5.63470266 5.39769766 -Cu -1.98463328 4.29181528 5.33307406 0.78780051 -5.69879306 -4.16927385 4.40441247 1.60836692 0.25439692 -5.43175275 6.57785059 -7.26448686 -Cu 0.00996950 0.26005014 -0.02551000 6.08279548 0.96070889 -8.04458805 -0.98066377 -1.64910989 0.09876788 2.58373300 -7.37888450 -1.74091491 -Cu 0.41520133 0.56921820 4.98559171 -4.53833756 -6.72378963 4.91657705 -2.08248430 -1.74622857 4.59107145 0.54864150 -6.07789711 4.94647985 -9 -Lattice="5.4972388478663845 8.448165360549141e-18 -7.490366706836424e-44 -2.7486194239331923 4.7607484929229855 -6.625863476802124e-44 -1.5570732971132063e-45 -1.7373117868316718e-45 5.587330599637531" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_interstitial_minim_last_unconverged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="191 P6/mmm -P 6 2 @ 0.01" minim_pressure_GPa=0.039818767855282905 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" orig_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" supercell_n="2 2 2" interstitial=8 minim_energy=-18.79098133363125 minim_stress="0.07437986550214885 0.07437986550214902 0.05065150046083281 1.581683389658429e-31 -2.739555992376141e-31 1.2647449895332e-17" MD_pressure_GPa=0.039818767855282905 MD_temperature_K=50.0 MD_time_fs=0.0 md_energy=-18.790981331460358 vasp_rundir=run_iter_2/run_VASP_stcpu9_7 REF_energy=-11.77914168 REF_stress="-0.06112228972053167 -0.0611222346891457 -0.047383773732819164 -1.6789659548625965e-09 1.9161433016461603e-09 3.628189254875938e-08" pbc="T T T" -Li -0.08927852 -0.05154498 -0.14850355 -0.34875437 -0.20135343 -0.82550860 0.26892574 0.37330043 0.09298819 -0.34875437 -0.20135342 -0.82550861 1.57612428 0.90997379 1.47766707 -Li -0.08927852 -0.05154498 2.94216885 -0.34875437 -0.20135343 0.82550860 -0.16192878 -0.00462291 -0.20350120 -0.34875437 -0.20135342 0.82550860 1.57612131 0.90997406 -1.47766629 -Li -1.37430971 2.38037425 -0.34322653 -0.00000000 0.00000000 -0.95732056 0.21422481 0.02184049 -0.06699364 -0.00000001 -0.00000002 -0.95732057 -0.00000611 0.00000370 0.63851392 -Li -1.37430971 2.38037425 3.13689183 -0.00000000 0.00000000 0.95732056 0.05526849 -0.40658340 0.03527919 -0.00000001 -0.00000002 0.95732057 -0.00000545 0.00000305 -0.63851391 -Li 2.83789794 -0.05154498 -0.14850355 0.34875437 -0.20135343 -0.82550860 -0.23208732 -0.30053785 0.24799478 0.34875438 -0.20135342 -0.82550860 -1.57611753 0.90997186 1.47766888 -Li 2.83789794 -0.05154498 2.94216885 0.34875437 -0.20135343 0.82550860 -0.02183854 0.15239278 0.03000471 0.34875438 -0.20135342 0.82550860 -1.57611686 0.90997009 -1.47766776 -Li 1.37430971 2.48346420 -0.14850355 0.00000000 0.40270686 -0.82550860 -0.02437458 -0.02798923 -0.04245870 0.00000000 0.40270686 -0.82550860 0.00000038 -1.81995023 1.47766936 -Li 1.37430971 2.48346420 2.94216885 -0.00000000 0.40270686 0.82550860 0.06125607 0.05802288 -0.11927154 0.00000000 0.40270686 0.82550860 0.00000025 -1.81994833 -1.47766837 -Li 1.37430971 3.96729041 4.19049795 0.00000000 0.00000000 0.00000000 -0.15944589 0.13417682 0.02595821 0.00000001 0.00000001 0.00000000 -0.00000027 0.00000201 -0.00000289 -9 -Lattice="4.995795703941884 7.677546743453395e-18 -6.807115872268587e-44 -2.497897851970942 4.326485991730833 -6.021470270508804e-44 -1.4150413150521804e-45 -1.57883894101307e-45 5.077669531678802" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_interstitial_minim_last_unconverged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="191 P6/mmm -P 6 2 @ 0.01" minim_pressure_GPa=0.039818767855282905 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" orig_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" supercell_n="2 2 2" interstitial=8 minim_energy=-18.79098133363125 minim_stress="0.07437986550214885 0.07437986550214902 0.05065150046083281 1.581683389658429e-31 -2.739555992376141e-31 1.2647449895332e-17" MD_pressure_GPa=0.039818767855282905 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 md_energy=-84.50056872995818 vasp_rundir=run_iter_2/run_VASP_bmqwctrb DFT_FAILED_VASP=T pbc="T T T" -Li 0.19005388 -0.17369315 -0.71926731 -0.34875437 -0.20135343 -0.82550860 0.13297331 0.63952516 -0.86687918 0.14478997 0.65506805 -0.62432022 -Li 0.21869852 -0.00521065 4.48166100 -0.34875437 -0.20135343 0.82550860 -0.66890466 0.18377029 0.92459047 -0.12306087 0.00544858 -0.25820979 -Li -1.10326316 2.04936738 -1.47980341 -0.00000000 0.00000000 -0.95732056 -0.57634901 1.10496418 0.43760108 -0.52093497 -0.19750825 0.73279061 -Li -1.16510672 1.91941283 3.81754422 -0.00000000 0.00000000 0.95732056 -0.05585899 0.07878390 -0.85703719 0.81887962 2.32346015 -1.12791579 -Li 2.59504386 -0.06487146 -1.36307854 0.34875437 -0.20135343 -0.82550860 0.83802708 -0.87486998 1.54434536 -1.74217520 1.41570045 0.96570318 -Li 2.62317984 -0.11810165 3.30868306 0.34875437 -0.20135343 0.82550860 0.37218001 -0.50535169 -0.55863073 -1.31088318 1.51943369 0.13955058 -Li 1.24489337 2.19231385 -1.31425994 0.00000000 0.40270686 -0.82550860 -0.84499211 0.15504297 -0.12320681 2.14344778 -3.22198232 -0.22480655 -Li 1.42207361 2.28907985 3.64469808 -0.00000000 0.40270686 0.82550860 0.85732572 0.70174310 -1.15005252 1.17039109 -3.43659256 -0.14061697 -Li 0.21917141 4.17007998 3.58741404 0.00000000 0.00000000 0.00000000 -0.05440135 -1.48360793 0.64926953 -0.58045424 0.93697222 0.53782496 -9 -Lattice="4.868708939944236 7.482239603432377e-18 -6.633951399653935e-44 -2.434354469972118 4.216425625624114 -5.868291634604377e-44 -1.3790444424196462e-45 -1.538675262636769e-45 4.948500000402463" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_interstitial_minim_last_unconverged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="191 P6/mmm -P 6 2 @ 0.01" minim_pressure_GPa=0.039818767855282905 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.10397468081198902 primitive_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" orig_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" supercell_n="2 2 2" interstitial=8 minim_energy=-18.79098133363125 minim_stress="0.07437986550214885 0.07437986550214902 0.05065150046083281 1.581683389658429e-31 -2.739555992376141e-31 1.2647449895332e-17" MD_pressure_GPa=0.039818767855282905 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 md_energy=-86.8631583331355 vasp_rundir=run_iter_2/run_VASP_1pboqv8v DFT_FAILED_VASP=T pbc="T T T" -Li 0.17377077 -0.09691088 -0.75711477 -0.34875437 -0.20135343 -0.82550860 -0.98172033 -0.64655680 0.09981466 -0.07897719 -1.28216092 -2.55968532 -Li 0.15170927 -0.24283598 3.76833596 -0.34875437 -0.20135343 0.82550860 -1.36520873 0.44412610 -2.87892769 0.84166588 2.04524892 0.43143955 -Li -0.99263622 1.87810787 -1.18996982 -0.00000000 0.00000000 -0.95732056 1.60572553 1.24185256 0.56607886 -0.54830810 1.57186452 -0.60898629 -Li -1.08447478 2.06778986 3.64166433 -0.00000000 0.00000000 0.95732056 0.46535765 -0.29997945 0.47154149 -0.57610973 -0.19318739 -0.03585531 -Li 2.54993291 -0.15306189 -1.23508208 0.34875437 -0.20135343 -0.82550860 0.08093926 -0.65951192 -0.64004211 -0.30652338 1.78102997 -0.40898127 -Li 2.61372548 -0.07759713 3.33134129 0.34875437 -0.20135343 0.82550860 -0.06159169 -1.31770850 0.42605264 -1.33262154 1.30612751 2.50595263 -Li 1.24978776 2.19525827 -1.21660845 0.00000000 0.40270686 -0.82550860 -0.23239305 0.29679822 0.07803002 1.83585774 -2.66176306 0.04227542 -Li 1.26310909 2.01099368 3.57975333 -0.00000000 0.40270686 0.82550860 -0.07147801 0.51832110 0.66288502 1.03372378 -0.67275957 1.03719491 -Li 0.16096190 4.36479546 3.68605522 0.00000000 0.00000000 0.00000000 0.56036937 0.42265870 1.21456712 -0.86870745 -1.89439998 -0.40335431 +Lattice="-3.368350625463506 3.368350625463495 3.368350625463503 3.3683506254635067 -3.3683506254635005 3.3683506254635103 3.3683506254635067 3.3683506254635005 -3.3683506254635103" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_converged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="72 Ibam -I 2 2c @ 0.01" optimize_pressure_GPa=0.08982164474723853 optimize_config_type=optimize_last_converged optimize_virial="_JSON [[0.11887672912945413, -4.009792498038678e-12, 2.9108382371134667e-12], [-4.022560062821867e-12, 0.11887672910391078, -1.2445600106048005e-13], [2.902900142487397e-12, -1.3533618670180658e-13, 0.11887672911346914]]" optimize_n_steps=1 E_per_atom_dist_to_nearby=0.19646308847764393 primitive_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" orig_cell="_JSON [[-1.6824539730532193, 1.6824539730532193, 1.6824539730532193], [1.6824539730532193, -1.6824539730532193, 1.6824539730532193], [1.6824539730532193, 1.6824539730532193, -1.6824539730532193]]" supercell_n="2 2 2" vacancy_Z=3 vacancy_pos="_JSON [[9.339495693778784e-17, 3.3649079461064386, 9.339495693778784e-17]]" optimize_energy=-17.464787249686193 optimize_stress="-0.0007758959958753512 -0.0007758959958753487 -0.0007758959958753576 -1.7950693536700974e-18 -1.876384516606509e-18 2.6291902682773483e-18" MD_pressure_GPa=4.3129520870646914e-05 MD_temperature_K=1250.0 MD_time_fs=200.0 MD_step=200 md_energy=-16.089545630342336 _ConfigSet_loc=" / 0 / 17" vasp_rundir=run_iter_2/run_VASP_5zjwvm_e REF_energy=-12.45043071 REF_stress="-0.0038423093934089195 -0.003186144419864949 -0.003865094215959739 1.6205872475554726e-05 -0.0004948491631366589 -0.0006567991108711602" pbc="T T T" +Li 0.09001233 0.09125539 -0.06258417 0.00000000 0.00000000 0.00000000 0.89533395 1.00801271 0.88717560 -1.17400550 -0.50474411 0.38451123 -0.20249705 0.10462209 0.38639456 +Li 1.50876571 1.66684214 -1.73924552 0.00000000 0.00000000 0.00000000 -1.59355667 -0.68993297 -0.67408037 1.34939670 0.18667499 1.17730901 0.24246601 0.38913263 0.09536576 +Li 1.66797840 -1.79380093 1.53981893 0.00000000 0.00000000 0.00000000 -0.69757360 1.10184444 0.65693657 0.38835294 1.07217918 1.06482881 -0.21900886 0.04501477 0.11021521 +Li 3.25178644 -0.04043496 -0.13230567 0.00000000 0.00000000 0.00000000 0.61520836 -1.03080710 -0.17486858 0.80900789 0.20533389 1.10871755 0.21755589 0.24121648 0.14415446 +Li -1.67169691 1.82021186 1.76039299 0.00000000 0.00000000 0.00000000 -0.06207702 -0.35966927 -0.05488835 0.02504546 -1.68555833 -1.23399522 0.06526858 -0.39923579 -0.29267110 +Li 0.05301131 -0.02209632 3.47208942 0.00000000 0.00000000 0.00000000 -0.26873086 -1.10160741 -0.63681534 -0.60866401 0.55829462 -0.90175427 -0.11529144 -0.21038355 -0.32759867 +Li 1.83684398 1.64637344 1.89853528 0.00000000 0.00000000 0.00000000 1.11139585 1.07215959 -0.00345954 -0.78913347 0.16781976 -1.59961712 0.01150687 -0.17036664 -0.11586022 +6 +Lattice="2.751526050816939 1.6092469268975893 3.7086315857782037 -2.772495286238535 1.6416617415479913 3.709276717317981 0.01740671268228937 -3.2399136604572476 3.7035994590551007" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_interstitial_optimize_last_unconverged_MD buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.006910111000525614 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-0.8959870821297038, -0.4652052552346294, 1.7172861084451163], [-0.4652052552346364, -0.9758496328271398, 0.6643460365679623], [1.7172861084451212, 0.6643460365679644, -1.9441369405090674]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" orig_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" supercell_n="1 1 1" interstitial=5 optimize_energy=-11.423470829373729 optimize_stress="0.00903180618674395 0.009836843551527997 0.019597456701530173 -0.006696798160249298 -0.01731073539787794 0.004689402097569177" MD_pressure_GPa=2.6919329810911514e-07 MD_temperature_K=316.6666666666667 MD_time_fs=50.0 MD_step=50 md_energy=-33.990589453029585 _ConfigSet_loc=" / 0 / 18" vasp_rundir=run_iter_2/run_VASP_a1x94fod REF_energy=20.09083314 REF_stress="-0.16328038279535978 -0.01682838771329549 -0.19824669548691995 -0.0010652629540604517 -0.08007939280498082 0.07844647922601868" pbc="T T T" +Li -0.84191904 0.51162190 8.29233540 0.21163823 0.01896139 -0.33277022 6.32770446 3.44733569 2.93496870 4.59180896 -2.79308806 -1.93987465 -25.64192994 3.34577115 -50.50278326 +Li 0.84118875 -0.30015272 8.33120124 0.11264412 0.09130611 0.22693095 -4.86047958 6.23096546 2.50331284 -9.54587809 7.22171708 2.63723476 8.00545257 -7.16015155 -2.61901685 +Li 0.21556837 0.32707547 8.50142245 -1.14973071 -0.82510458 1.56745303 -1.29476634 -4.32068265 -1.03127764 -0.10322560 -1.33661387 -0.61734991 2.65930547 3.80484474 1.79552124 +Li -0.19081963 -0.13317763 5.22272709 -0.08755244 -0.11428761 0.08484628 -0.14920100 -1.94148625 -1.59929076 0.35121682 -3.32970722 -2.73455564 -0.17449508 0.80651245 1.07214832 +Li -0.19563525 -0.11824180 2.55625841 -0.05460288 0.02678022 -0.14585735 -0.94163817 -0.56832783 -0.90451720 -1.17506394 0.91924340 -0.03425892 0.34380445 -0.25596837 -0.31099627 +Li -0.67271401 0.49296565 8.70890747 0.96760368 0.80234447 -1.40060269 0.91838063 -2.84780442 -1.90319594 5.88114185 -0.68155133 2.68880436 14.80786252 -0.54100843 50.56512683 +6 +Lattice="2.820280182230106 1.6494582033473635 3.801301521916338 -2.841773389273699 1.6826829875873843 3.8019627737682056 0.017841665282819566 -3.320871443688942 3.796143654242353" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_interstitial_optimize_last_unconverged_MD buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.006910111000525614 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-0.8959870821297038, -0.4652052552346294, 1.7172861084451163], [-0.4652052552346364, -0.9758496328271398, 0.6643460365679623], [1.7172861084451212, 0.6643460365679644, -1.9441369405090674]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" orig_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" supercell_n="1 1 1" interstitial=5 optimize_energy=-11.423470829373729 optimize_stress="0.00903180618674395 0.009836843551527997 0.019597456701530173 -0.006696798160249298 -0.01731073539787794 0.004689402097569177" MD_pressure_GPa=2.6919329810911514e-07 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 MD_step=100 md_energy=-69.71180083185358 _ConfigSet_loc=" / 0 / 19" vasp_rundir=run_iter_2/run_VASP_v5yl1fze REF_energy=48.82173841 REF_stress="-0.22555699624399364 -0.12960637831946076 -0.09989893551191682 -0.0059198316196026725 0.020933357873648983 -0.1107284397967418" pbc="T T T" +Li 0.76052596 0.77264174 8.94706648 0.21163823 0.01896139 -0.33277022 -1.94033575 -1.46208898 1.39610061 5.31171281 1.83081650 0.36242708 33.80999811 27.23148364 -3.72252591 +Li 0.49277096 0.38950921 9.10587612 0.11264412 0.09130611 0.22693095 -1.53023939 -2.39579596 0.54057251 1.25743162 -3.49714273 7.60762597 -6.67418667 -19.27387394 15.52179976 +Li 0.34589495 0.37897264 8.26192530 -1.14973071 -0.82510458 1.56745303 -1.07729622 -1.65393369 -0.18419252 0.30880658 -0.37362320 -7.99565789 2.37988782 -7.72530801 -18.67070261 +Li -3.07828781 -1.45713328 5.14041300 -0.08755244 -0.11428761 0.08484628 4.46517078 3.09672994 -1.38497712 -0.25110719 -5.62828565 -0.11745395 -19.92227543 -9.33109839 1.94035083 +Li 0.56666029 -0.22227197 2.33989690 -0.05460288 0.02678022 -0.14585735 0.41383468 0.98676048 -1.15316269 -3.94954544 0.80537072 0.80779802 -0.16355989 -0.21120460 0.11923798 +Li 0.04700701 0.93786515 8.85748107 0.96760368 0.80234447 -1.40060269 -0.33113410 1.42832822 0.78565920 -2.67729839 6.86286436 -0.66473923 -9.42986394 9.31000130 4.81183996 +6 +Lattice="2.9232265138921276 1.7096669983225383 3.9400572560764475 -2.9455042695187768 1.7441045591084228 3.9407426450523086 0.01849292468717972 -3.4420904400152614 3.934711115067218" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_interstitial_optimize_last_unconverged_MD buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.006910111000525614 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-0.8959870821297038, -0.4652052552346294, 1.7172861084451163], [-0.4652052552346364, -0.9758496328271398, 0.6643460365679623], [1.7172861084451212, 0.6643460365679644, -1.9441369405090674]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" orig_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" supercell_n="1 1 1" interstitial=5 optimize_energy=-11.423470829373729 optimize_stress="0.00903180618674395 0.009836843551527997 0.019597456701530173 -0.006696798160249298 -0.01731073539787794 0.004689402097569177" MD_pressure_GPa=2.6919329810911514e-07 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 MD_step=150 md_energy=-78.6930943563795 _ConfigSet_loc=" / 0 / 20" vasp_rundir=run_iter_2/run_VASP_9lwi48fh REF_energy=41.52653991 REF_stress="-0.13006222358053773 -0.09124785571206358 -0.2366620822495028 0.025360653171752984 -0.010457989401713783 -0.012948278741978757" pbc="T T T" +Li 0.87599359 0.37301823 8.70592848 0.21163823 0.01896139 -0.33277022 -0.48213162 1.20262460 -0.47358262 -0.11098083 -1.40791976 0.36419864 19.09449983 1.96120410 -9.99287119 +Li 0.46502033 0.39728391 9.60766667 0.11264412 0.09130611 0.22693095 0.64247938 -0.23825714 -2.04311183 1.19146778 0.07678654 2.34991849 8.82586221 -5.12004610 27.68439854 +Li 0.15290539 0.58175079 8.41661476 -1.14973071 -0.82510458 1.56745303 -0.17384830 -1.70224170 -0.55382869 0.47281873 1.69773455 -2.58182926 -5.26170028 5.19852808 -19.98034424 +Li -2.90612141 -1.85170074 5.00812246 -0.08755244 -0.11428761 0.08484628 0.45001448 -0.25762292 0.42816180 1.26296757 -1.15543838 -0.06486678 -12.29061096 -16.36528285 0.48565080 +Li 0.38295529 0.61980233 3.26669884 -0.05460288 0.02678022 -0.14585735 -0.36224592 1.16547623 1.04615137 -0.26001537 -2.62070716 -1.31247434 -0.00643084 0.21867101 0.02729880 +Li 0.13222815 0.70861549 9.20454204 0.96760368 0.80234447 -1.40060269 -0.07426802 -0.16997907 1.59620997 -2.55625788 3.40954423 1.24505325 -10.36161996 14.10692576 1.77586727 +6 +Lattice="2.9667981471555334 1.735150135910215 3.998785079248115 -2.9894079599092924 1.7701009996378723 3.999480684167543 0.018768567689392616 -3.4933959073128107 3.9933592522842316" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_interstitial_optimize_last_unconverged_MD buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.006910111000525614 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-0.8959870821297038, -0.4652052552346294, 1.7172861084451163], [-0.4652052552346364, -0.9758496328271398, 0.6643460365679623], [1.7172861084451212, 0.6643460365679644, -1.9441369405090674]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" orig_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" supercell_n="1 1 1" interstitial=5 optimize_energy=-11.423470829373729 optimize_stress="0.00903180618674395 0.009836843551527997 0.019597456701530173 -0.006696798160249298 -0.01731073539787794 0.004689402097569177" MD_pressure_GPa=2.6919329810911514e-07 MD_temperature_K=1250.0 MD_time_fs=200.0 MD_step=200 md_energy=-79.29372205563061 _ConfigSet_loc=" / 0 / 21" vasp_rundir=run_iter_2/run_VASP_bd8fo6pu REF_energy=38.76874415 REF_stress="-0.12639478442076144 -0.09309427535244184 -0.18283021025093715 0.027838910430317526 -0.03200000092024811 -0.08020435638727304" pbc="T T T" +Li 0.42642062 0.52113038 8.48935170 0.21163823 0.01896139 -0.33277022 -1.38574888 0.43625183 -1.06751757 1.33018848 0.55276817 -1.70162613 4.39565447 8.53886016 -20.58682178 +Li 0.92997627 0.43303447 9.37538800 0.11264412 0.09130611 0.22693095 0.00893826 1.10330526 0.06049689 0.61928001 -1.21455191 0.44267831 18.24567118 3.83398574 9.66371335 +Li -0.05092959 0.10255091 8.77939103 -1.14973071 -0.82510458 1.56745303 0.68662717 -0.94850869 0.90328337 0.76159576 -0.07961736 -0.09076024 -17.11379539 -14.29237092 -6.86775401 +Li -2.80395835 -1.65612939 5.63891141 -0.08755244 -0.11428761 0.08484628 0.13219878 0.24856399 0.42592313 -0.59183408 0.51122111 0.40452271 -7.93537629 -11.97046017 14.49751062 +Li 0.29363215 0.59235821 3.29951681 -0.05460288 0.02678022 -0.14585735 0.19020719 0.76903461 0.23168911 0.73775788 -2.36302955 -0.46785797 -0.13862644 0.08305448 0.19187545 +Li 0.29446988 0.84817853 9.28597223 0.96760368 0.80234447 -1.40060269 0.36777747 -1.60864700 -0.55387494 -2.85698805 2.59320955 1.41304333 2.54647247 13.80693070 3.10147638 9 -Lattice="4.845643644748664 7.446792821275961e-18 -6.602523345680379e-44 -2.422821822374332 4.196450494038961 -5.840490860207006e-44 -1.3725112798205723e-45 -1.531385856023925e-45 4.925056698555409" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_interstitial_minim_last_unconverged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="191 P6/mmm -P 6 2 @ 0.01" minim_pressure_GPa=0.039818767855282905 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" orig_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" supercell_n="2 2 2" interstitial=8 minim_energy=-18.79098133363125 minim_stress="0.07437986550214885 0.07437986550214902 0.05065150046083281 1.581683389658429e-31 -2.739555992376141e-31 1.2647449895332e-17" MD_pressure_GPa=0.039818767855282905 MD_temperature_K=1250.0 MD_time_fs=200.0 md_energy=-87.7989304604434 vasp_rundir=run_iter_2/run_VASP_8hsak24v DFT_FAILED_VASP=T pbc="T T T" -Li 0.11336603 0.00064672 -0.99307917 -0.34875437 -0.20135343 -0.82550860 -1.46912582 -2.11991693 -0.85041972 0.70489680 -0.71893522 -1.63777137 -Li 0.12443936 0.05324945 3.75485315 -0.34875437 -0.20135343 0.82550860 -0.99346307 1.45241915 0.25132050 0.85437454 -0.34342731 -3.06511693 -Li -1.22130747 2.01013389 -1.22096405 -0.00000000 0.00000000 -0.95732056 -0.64958624 0.58228663 0.56358008 -0.50662019 0.36363948 0.27392687 -Li -1.06887779 2.10380372 3.65835298 -0.00000000 0.00000000 0.95732056 1.20525961 1.25323286 -0.66669550 -0.47966264 -0.72895054 0.32781645 -Li 2.47088865 -0.14837227 -1.49781772 0.34875437 -0.20135343 -0.82550860 1.40610416 -0.48516579 -0.54694323 1.30100254 0.77217846 2.76153096 -Li 2.80016770 -0.22403580 3.56819465 0.34875437 -0.20135343 0.82550860 0.59222128 -0.77391478 0.13011258 -3.00867679 1.49247233 1.86176763 -Li 1.46509625 2.03589720 -1.29986926 0.00000000 0.40270686 -0.82550860 -0.25473242 0.49828146 0.03150445 -0.42769780 -0.61062083 0.83518646 -Li 1.25584324 1.98112843 3.77253053 -0.00000000 0.40270686 0.82550860 0.10767481 -0.11690313 0.41901019 1.43843586 -0.56264562 -0.69054323 -Li 0.11743856 4.07749172 3.80170482 0.00000000 0.00000000 0.00000000 0.05564770 -0.29031947 0.66853065 0.12394769 0.33628926 -0.66679685 +Lattice="4.349315906559893 -1.1573270179778639e-15 -1.9102792419981176e-14 -2.1746579532799464 3.76661806416471 -6.277924475059239e-14 -4.840265437825834e-14 -1.0043362459215479e-13 7.303425804778201" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_interstitial_optimize_last_converged_MD buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="189 P-62m P -6 -2 @ 0.01" optimize_pressure_GPa=0.5690117561888044 optimize_config_type=optimize_last_converged optimize_virial="_JSON [[0.4259748214046084, -3.3898439610879905e-10, -5.751733647555923e-11], [-3.390316916096481e-10, 0.4259748213751351, 3.931994172894847e-11], [-5.761252760862006e-11, 3.933076912784632e-11, 0.42338051402163224]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.8689084091064441 primitive_cell="_JSON [[4.365610116391412, 0.0, 0.0], [-2.182805058195706, 3.7807292638133028, 0.0], [0.0, 0.0, 3.482981382631248]]" orig_cell="_JSON [[4.365610116391412, 0.0, 0.0], [-2.182805058195706, 3.7807292638133028, 0.0], [0.0, 0.0, 3.482981382631248]]" supercell_n="1 1 2" interstitial=8 optimize_energy=-69.2144840691185 optimize_stress="-0.0035602850428811867 -0.003560285042881007 -0.003538601898112956 -1.1691156493804175e-16 -3.9137424288454084e-17 -1.4215797963040429e-18" MD_pressure_GPa=1.6801724267746545e-09 MD_temperature_K=50.0 MD_time_fs=0.0 MD_step=0 md_energy=-69.21448406523278 _ConfigSet_loc=" / 0 / 22" vasp_rundir=run_iter_2/run_VASP_9sjob2hf REF_energy=-12.30879138 REF_stress="0.9489288329340725 0.948940761706314 1.0993147206645346 1.566618790596698e-09 6.803244947212752e-09 1.2564800745842966e-05" pbc="T T T" +Li 0.00000000 0.00000000 1.82585645 0.00000000 0.00000000 0.00000000 0.38625187 -0.03179634 0.10598989 -0.00000008 -0.00000011 0.00000000 0.00002586 0.00001944 0.00000122 +Cu 1.01169894 1.73101154 -0.03105180 0.00021713 0.00027771 0.00024307 -0.52814831 0.02761401 -0.32762567 0.00021690 0.00027731 0.00024258 -0.26102380 -0.79337199 0.76090249 +Cu 2.34436647 0.01065121 -0.03105180 -0.00034907 0.00004918 0.00024307 -0.43767567 0.39371166 -0.37216553 -0.00034923 0.00004956 0.00024265 0.81740887 0.17069404 0.76089405 +Cu -1.18140746 2.02495531 -0.03105180 0.00013194 -0.00032689 0.00024307 0.35677132 -0.65927343 0.14557665 0.00013246 -0.00032674 0.00024266 -0.55670501 0.62262835 0.76090128 +Li 0.00000000 0.00000000 5.47756935 0.00000000 0.00000000 0.00000000 0.03363628 0.30736005 -0.07364615 -0.00000006 -0.00000005 0.00000031 0.00002342 0.00002049 -0.00000097 +Cu 1.01169894 1.73101154 3.68276470 0.00021713 0.00027771 -0.00024307 -0.16907285 -0.52033854 0.02728931 0.00021692 0.00027731 -0.00024265 -0.26083880 -0.79334655 -0.76090245 +Cu 2.34436647 0.01065121 3.68276470 -0.00034907 0.00004918 -0.00024307 0.10675802 -0.19524435 -0.16222309 -0.00034925 0.00004957 -0.00024272 0.81760059 0.17070747 -0.76089387 +Cu -1.18140746 2.02495531 3.68276470 0.00013194 -0.00032689 -0.00024307 0.21147336 0.30448278 0.95535727 0.00013245 -0.00032676 -0.00024274 -0.55652275 0.62264162 -0.76090098 +Li 0.00000000 2.51107871 5.47756935 0.00000000 0.00000000 0.00000000 0.04000598 0.37348417 -0.29855267 -0.00000011 -0.00000009 -0.00000008 0.00003161 0.00000712 -0.00000076 8 -Lattice="-2.4816087313304642 1.5163531601976767 4.324447789089369 -2.5553343920005145 -4.497677780048183 -0.05881135508461006 8.630242555345264 -4.976582921977194 6.398742192290592" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_minim_last_unconverged_MD buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" minim_pressure_GPa=0.11423542767904789 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.5796026880535288, 1.4893343063499869, 4.534965082863371], [-2.5796026880535288, 1.4893343063499869, 4.534965082863371], [0.0, -2.9786686126999737, 4.534965082863371]]" transformation="_JSON [[0, 1, 0], [-1, 0, 1], [1, 0, 0]]" minim_energy=18.981629154804686 minim_stress="0.02179954533050171 0.060843971256039756 0.20693580277838325 0.07179065575074392 -0.06866635528436146 0.10342907304876464" MD_pressure_GPa=0.11423542767904789 MD_temperature_K=1250.0 MD_time_fs=200.0 md_energy=-136.4321295153345 vasp_rundir=run_iter_2/run_VASP_r555gy7m REF_energy=1367.69520692 REF_stress="-5.744649133080148 -0.8697628492070929 -5.313039611487758 0.9694600342716473 -6.06990507350187 1.2284457602041674" pbc="T T T" -Li -1.67986317 -2.95200183 2.85025237 2.50812161 4.95819890 3.46478374 0.00020155 -1.37995212 -0.50120176 0.90132329 -1.28086402 -1.52540538 -6.78888864 1.49847808 -3.86467830 -Li 0.71443787 -1.55571636 3.68508514 -3.44506187 2.27153367 3.03317760 -0.08014907 -0.73505988 0.30899752 -1.75577530 -1.97543416 -1.84272993 1.98786785 4.28074877 -0.19555682 -Li 1.36670444 -1.91635719 1.05188568 -2.05809010 -2.62623976 -2.30191163 -0.52899206 -0.48917777 -0.57627037 1.50418164 3.25588181 -2.82589666 4.37706517 -3.83879819 3.53726202 -Li 0.78275452 -4.45132336 1.45557433 1.56453293 -2.45541060 -0.82415716 0.46830681 -0.89836943 -0.72496789 -1.20500194 0.96839356 0.70450858 -0.53735893 0.01278362 0.29453216 -Cu -0.03772452 -3.37414433 3.86520727 0.81865121 -6.69831796 -1.53619171 -0.08483157 -4.40664918 -4.29724592 -0.30701874 -1.46754437 2.60206069 4825.61899614 -2133.89614262 4432.95632612 -Cu -0.34979506 -3.23628561 3.57855388 7.24536895 -0.16674418 -0.38124242 0.16704770 -0.21021139 0.18185994 -0.46357993 1.23379825 3.35974787 -4820.89075495 2128.86380925 -4429.72890549 -Cu -2.51115071 0.41193775 4.15888846 -8.76679053 1.36521500 7.61231693 1.03678042 5.44290114 4.63873520 19.23011678 6.16830673 20.14454167 -1188.80446222 -670.43911095 -1312.12845744 -Cu -2.10549828 0.64127853 4.60675909 2.13326780 3.35176494 -9.06677536 -0.97836378 2.67651863 0.97009327 -17.90424580 -6.90253780 -20.61682684 1185.03753559 673.51823205 1309.12947776 -12 -Lattice="0.9950695574879778 -3.1782891784585083 4.386820115434928 1.1732342632958561 -4.9724791538895845 -4.33750386703062 10.358672859761478 2.8947419434396715 -0.23535067045703145" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_minim_last_unconverged_MD buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.027516245868532227 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.7049165623543567, 0.0, 0.0], [0.19440195003092775, 4.244565763369476, 0.0], [1.2227322668833485, 0.9530154916561989, 4.607240031135881]]" transformation="_JSON [[0, -1, 1], [1, -1, -1], [1, 0, 0]]" minim_energy=-20.37513883973419 minim_stress="-0.31536941893405823 1.9720977412645486 1.759868295360964 0.4097161117410325 0.06744980913608599 -0.6665998869279908" MD_pressure_GPa=0.027516245868532227 MD_temperature_K=50.0 MD_time_fs=0.0 md_energy=-20.375138643625455 vasp_rundir=run_iter_2/run_VASP_mdlzufew REF_energy=-8.00908336 REF_stress="0.6457519454836376 0.565770672971987 0.6417039090400888 -0.026593467590811073 0.00882645560820806 0.015403559800839657" pbc="T T T" -Cu 3.23046456 -3.89126631 -0.45322883 7.90581324 18.04189285 2.23774316 0.84369227 1.26182637 0.28728484 7.90581286 18.04189247 2.23774283 2.03420152 1.85416191 0.17210680 -Cu 1.39278685 -5.15091009 0.75603294 -37.87516543 9.84717620 21.14202329 -0.49659485 0.08619567 -0.63502394 -37.87516552 9.84717609 21.14202354 -0.51874607 3.32750730 -0.11431481 -Cu 0.76145915 -3.99069121 -3.41503082 -21.63779694 -0.00524058 -7.55500469 0.67353053 0.16851708 -0.21038100 -21.63779703 -0.00524031 -7.55500472 -2.68599496 -1.52056290 1.66129076 -Cu 3.44664428 -4.06609390 2.69235628 4.66480493 -2.90808697 -3.47174428 0.17905480 -1.16420892 0.10776572 4.66480524 -2.90808693 -3.47174362 0.88804712 2.18334525 2.23930046 -Cu 0.35220301 -2.39504558 -0.39264695 -1.67809563 -10.49823927 -11.13923612 -0.71484157 -0.83432615 0.76947393 -1.67809536 -10.49823991 -11.13923669 0.86778461 -1.86867349 -0.07632072 -Cu 2.23167250 -2.82626993 -2.22784654 18.75902827 -21.31369089 13.29674728 -0.06080705 0.57463458 0.09135805 18.75902789 -21.31369067 13.29674716 0.37918627 -1.02418179 -0.28773222 -Cu 1.20034444 -3.44018650 3.84450132 -10.98609559 -15.01199981 7.22848199 -0.06869608 0.01350854 -0.13405860 -10.98609567 -15.01199947 7.22848298 1.25818054 -0.28253750 -3.14340049 -Cu 2.34836236 -0.60740979 0.83088430 28.34220659 27.10510167 -1.58385645 0.19768075 0.28107200 -0.37300526 28.34220680 27.10510155 -1.58385649 0.65923941 1.98415311 -1.12841293 -Cu 2.33384578 -2.86039944 1.21158774 13.74642357 3.49906333 -20.98089516 -0.48887117 0.51796902 0.07877034 13.74642346 3.49906332 -20.98089523 3.82125152 -3.30973257 -1.85843131 -Cu 1.87481292 -5.04287691 -1.69823867 -26.85327768 1.56482669 -9.08775352 -0.49966609 -0.35867822 -0.33379402 -26.85327740 1.56482659 -9.08775349 -1.76611378 4.73566269 2.62048696 -Cu 3.43142384 -5.98144941 -0.15034967 40.29675623 -0.09477967 -20.52725708 0.47313077 -0.98641005 0.10801534 40.29675636 -0.09477944 -20.52725800 1.26185285 -2.14100932 -1.03723896 -Cu 0.87045863 -1.83895555 1.92523221 -14.68460157 -10.22602354 30.44075159 -0.03761231 0.43990008 0.24359460 -14.68460162 -10.22602330 30.44075174 -6.19888904 -3.93813268 0.95266647 -12 -Lattice="0.9880880425502152 -3.1559899600682333 4.356041714131502 1.1650027256379543 -4.937591705842001 -4.307071473825139 10.285995297915067 2.874432122918068 -0.23369942486415438" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_minim_last_unconverged_MD buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.027516245868532227 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.7049165623543567, 0.0, 0.0], [0.19440195003092775, 4.244565763369476, 0.0], [1.2227322668833485, 0.9530154916561989, 4.607240031135881]]" transformation="_JSON [[0, -1, 1], [1, -1, -1], [1, 0, 0]]" minim_energy=-20.37513883973419 minim_stress="-0.31536941893405823 1.9720977412645486 1.759868295360964 0.4097161117410325 0.06744980913608599 -0.6665998869279908" MD_pressure_GPa=0.027516245868532227 MD_temperature_K=316.6666666666667 MD_time_fs=50.0 md_energy=-104.39132933517145 vasp_rundir=run_iter_2/run_VASP_h4a6mk9n REF_energy=-9.22610136 REF_stress="0.7031642438506366 0.6037059453763813 0.7113445547850551 -0.028306552742827295 0.006193563750196997 0.0352003225848095" pbc="T T T" -Cu 3.14264289 -4.30448129 -0.36520428 7.90581324 18.04189285 2.23774316 -11.62229859 1.82272823 -3.67973433 -8.96186351 2.96586489 9.18120856 -2.55938262 4.68165589 0.11617098 -Cu 1.06316977 -4.94711469 1.10919217 -37.87516543 9.84717620 21.14202329 -2.48303530 -0.36032471 1.32960660 7.88033581 3.04408563 4.67316480 -0.73667825 4.10348201 0.78853896 -Cu 0.76778679 -3.68175154 -3.43121047 -21.63779694 -0.00524058 -7.55500469 4.36979019 -6.90450013 1.96242216 1.28827125 -3.16141820 -2.84640719 0.03352938 0.52691054 2.59548378 -Cu 3.35439589 -4.00344080 2.56983877 4.66480493 -2.90808697 -3.47174428 -1.31029280 0.40198396 -0.76797106 -3.80585600 -15.78051587 -7.63374407 -1.06332328 1.36636930 0.49430974 -Cu 0.36167366 -2.42730551 -0.47310818 -1.67809563 -10.49823927 -11.13923612 2.99405110 -2.16122103 1.19146289 7.53508799 4.94033676 -7.10235934 0.84261585 -1.51796986 -0.64474307 -Cu 2.80633049 -2.96372567 -2.23091008 18.75902827 -21.31369089 13.29674728 -2.80055215 -1.58995377 3.81779746 -7.55908161 -3.36125356 -1.20735899 -0.27669976 -0.97260829 -0.39398183 -Cu 1.11451010 -3.40103145 4.05879577 -10.98609559 -15.01199981 7.22848199 -4.65094206 0.70649689 -1.96544238 3.03369142 -1.42900040 6.55856264 1.67583164 -3.10125568 -1.66099108 -Cu 2.33566544 -0.03724827 0.98959658 28.34220659 27.10510167 -1.58385645 -3.78400766 5.91987836 -8.72983124 -6.07343362 -3.98465901 3.01637185 -0.63809542 -0.67666206 0.12330913 -Cu 2.72643138 -2.58254187 0.66318315 13.74642357 3.49906333 -20.98089516 4.68878862 -5.81562387 5.10872644 -1.95017808 -4.93217395 1.96038457 -0.80516267 2.41978785 1.34824347 -Cu 1.15991013 -5.22525605 -1.65119872 -26.85327768 1.56482669 -9.08775352 -0.16137645 2.46854854 -4.38390037 0.01512558 7.35896586 -5.16306298 -0.33537428 3.19310409 0.72518120 -Cu 3.84418001 -6.05039711 -0.58430455 40.29675623 -0.09477967 -20.52725708 6.76113029 3.39990839 -0.29862958 2.43761576 2.99695926 -4.93008610 2.79688565 -7.61917866 -1.55721076 -Cu 0.63308231 -2.17194149 2.24807329 -14.68460157 -10.22602354 30.44075159 7.99874482 2.11207916 6.41549341 6.16028501 11.34280858 3.49332626 1.06585376 -2.40363514 -1.93431053 +Lattice="3.8696238433746806 2.261060418712586 -3.572274553505932 -1.9200965681783846 3.391211582181088 0.010900999512346054 6.652110936354371 3.932104465434363 9.692627941533521" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_optimize_last_unconverged_MD buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.25348774298829385 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-59.501301116766825, 14.499783017410628, 21.75795912935046], [14.499783017410673, -29.637962944604062, 4.981894432923381], [21.757959129350567, 4.981894432923343, -69.70388791725135]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.031281866362444, 1.1727611323443623, 3.74198291913716], [-2.031281866362444, 1.1727611323443623, 3.74198291913716], [0.0, -2.3455222646887246, 3.74198291913716]]" transformation="_JSON [[1, -1, -1], [0, 1, -1], [1, 0, 0]]" optimize_energy=30.4237715787418 optimize_stress="0.21493926189899198 0.10706256434630748 0.2517945311989536 -0.017996324318519996 -0.0785972674196398 -0.0523782270465268" MD_pressure_GPa=1.0486811534771426e-11 MD_temperature_K=50.0 MD_time_fs=0.0 MD_step=0 md_energy=30.42377155183434 _ConfigSet_loc=" / 0 / 23" vasp_rundir=run_iter_2/run_VASP__4uqt4ax REF_energy=-5.18099629 REF_stress="0.43014045275850277 0.42132002666032164 0.4489940159723494 -0.004422387855380195 0.0008851477993055984 0.002948777087785102" pbc="T T T" +Li 3.89298658 2.29017777 -0.98613021 4.73873731 13.20228253 -21.73502126 0.08173505 0.12734885 0.36206080 4.73873745 13.20228244 -21.73502116 -2.36239245 -2.19216622 7.39815373 +Cu 2.42709708 2.10960180 -2.16755666 -0.80475211 -2.58141842 5.40115524 -1.08172725 0.65072781 -0.13437568 -0.80475218 -2.58141812 5.40115528 -2.74948652 -1.07113876 -1.67023308 +Cu 2.51275242 4.67648289 1.74638864 -4.89153101 -2.20688194 3.44865782 0.61283245 0.12330615 -0.56503191 -4.89153158 -2.20688221 3.44865814 2.23181520 0.12225742 -0.54126127 +Cu 2.78045628 2.50519120 1.94502741 0.89316642 4.10677695 -4.98662931 0.60188712 0.27986428 0.31316238 0.89316671 4.10677713 -4.98662987 -1.16606381 -0.11508247 0.43846465 +Li 0.25182478 2.60000774 -0.40153371 1.98292134 3.98552095 15.61539842 0.25379024 0.07956543 0.01815475 1.98292139 3.98552089 15.61539850 -0.38141787 -0.85880975 -2.92725787 +Cu 0.68590334 3.26249813 1.28837606 -0.63742154 -5.28430218 -8.25143135 -0.53492878 -0.35758118 -0.50656735 -0.63742114 -5.28430230 -8.25143151 1.34264068 1.80262419 2.13687600 +Cu 4.73049041 3.34740953 -1.79125008 -1.53614808 -7.43713426 5.18038612 -0.27605476 -0.28517550 0.56557339 -1.53614832 -7.43713396 5.18038613 1.71943995 3.70687645 -3.34915894 +Cu 2.48084732 4.35521068 -2.21696992 0.25502766 -3.78484363 5.32748431 0.34246592 -0.61805585 -0.05297637 0.25502767 -3.78484388 5.32748448 1.36546481 -1.39456087 -1.48558321 +8 +Lattice="3.851550878584372 2.2505002022703273 -3.5555903498623733 -1.9111288134106714 3.375373027840418 0.010850086713495301 6.621042447116116 3.913739686729246 9.64735880670202" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_surface_optimize_last_unconverged_MD buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.25348774298829385 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-59.501301116766825, 14.499783017410628, 21.75795912935046], [14.499783017410673, -29.637962944604062, 4.981894432923381], [21.757959129350567, 4.981894432923343, -69.70388791725135]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.844619913549252 primitive_cell="_JSON [[2.031281866362444, 1.1727611323443623, 3.74198291913716], [-2.031281866362444, 1.1727611323443623, 3.74198291913716], [0.0, -2.3455222646887246, 3.74198291913716]]" transformation="_JSON [[1, -1, -1], [0, 1, -1], [1, 0, 0]]" optimize_energy=30.4237715787418 optimize_stress="0.21493926189899198 0.10706256434630748 0.2517945311989536 -0.017996324318519996 -0.0785972674196398 -0.0523782270465268" MD_pressure_GPa=1.0486811534771426e-11 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 MD_step=100 md_energy=-62.023161804834544 _ConfigSet_loc=" / 0 / 24" vasp_rundir=run_iter_2/run_VASP_05l72b3r DFT_FAILED_VASP=T REF_calculation_failed=T pbc="T T T" +Li 4.34097098 5.06753683 -2.01125148 4.73873731 13.20228253 -21.73502126 -1.79998292 0.14218536 -1.59470724 -0.95965502 2.17452631 0.22892811 +Cu 2.50032269 2.16790857 -1.20238258 -0.80475211 -2.58141842 5.40115524 1.75611407 6.20521039 7.96536795 -0.20097565 0.80025287 1.14693213 +Cu 2.76652493 5.80477947 0.84669398 -4.89153101 -2.20688194 3.44865782 -4.10085351 0.92874545 -1.70781140 5.98984249 1.95710761 0.58889567 +Cu 2.64414868 2.23163057 1.69960793 0.89316642 4.10677695 -4.98662931 -1.80637915 -1.77286357 -0.10301443 -4.56235470 -2.61344292 1.58559809 +Li 0.75856021 2.89266042 1.36644511 1.98292134 3.98552095 15.61539842 -0.17526569 -0.02298963 -0.97531034 -0.29447133 -0.21256474 -1.45688032 +Cu 0.48032100 2.64928328 1.05832826 -0.63742154 -5.28430218 -8.25143135 1.73443668 -2.64119843 -2.88094028 -1.26837123 -2.02296573 -1.22420460 +Cu 4.76464141 2.83868759 -1.87402490 -1.53614808 -7.43713426 5.18038612 4.63839810 -3.22927980 0.65016049 3.59669494 -0.13627541 -0.31918497 +Cu 2.28226561 4.13172070 -1.79904275 0.25502766 -3.78484363 5.32748431 -0.24646758 0.39019022 -1.35374475 -2.30070950 0.05336202 -0.55008411 +8 +Lattice="3.8595868441583265 2.255195698375592 -3.5630088164871965 -1.9151162371358403 3.3824154848417796 0.010872724587445998 6.634856744485147 3.9219054044828012 9.667487281099522" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_surface_optimize_last_unconverged_MD buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.25348774298829385 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-59.501301116766825, 14.499783017410628, 21.75795912935046], [14.499783017410673, -29.637962944604062, 4.981894432923381], [21.757959129350567, 4.981894432923343, -69.70388791725135]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.031281866362444, 1.1727611323443623, 3.74198291913716], [-2.031281866362444, 1.1727611323443623, 3.74198291913716], [0.0, -2.3455222646887246, 3.74198291913716]]" transformation="_JSON [[1, -1, -1], [0, 1, -1], [1, 0, 0]]" optimize_energy=30.4237715787418 optimize_stress="0.21493926189899198 0.10706256434630748 0.2517945311989536 -0.017996324318519996 -0.0785972674196398 -0.0523782270465268" MD_pressure_GPa=1.0486811534771426e-11 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 MD_step=150 md_energy=-68.78012111322856 _ConfigSet_loc=" / 0 / 25" vasp_rundir=run_iter_2/run_VASP_7cj2azog DFT_FAILED_VASP=T REF_calculation_failed=T pbc="T T T" +Li 4.49943267 4.97869298 -2.41342255 4.73873731 13.20228253 -21.73502126 1.09630662 -0.53417326 -0.46741640 -0.42583350 0.06320533 0.74378765 +Cu 2.33001979 2.46311584 -0.93273668 -0.80475211 -2.58141842 5.40115524 -6.75349055 4.49428368 -0.34288943 -3.27177417 0.01403054 0.60548736 +Cu 2.89689392 5.89042054 0.70473900 -4.89153101 -2.20688194 3.44865782 -0.59243606 -2.74126838 -5.59443319 -0.67560074 -0.40389686 -2.72382545 +Cu 2.71546186 2.10734563 1.86193845 0.89316642 4.10677695 -4.98662931 3.14522966 0.16787675 8.73968185 0.25046442 0.15492367 6.75779330 +Li 0.92900777 2.71193784 1.15018733 1.98292134 3.98552095 15.61539842 -0.55559205 0.47804507 -0.24608593 -4.79203270 1.58719257 -0.22650873 +Cu 0.59104701 2.38084164 0.72430880 -0.63742154 -5.28430218 -8.25143135 5.92232922 -3.23376181 -2.95097897 5.20042364 -1.81582859 -0.30976801 +Cu 5.07484987 2.66884339 -1.89431694 -1.53614808 -7.43713426 5.18038612 4.06919163 -3.93308136 -2.98123665 1.26551644 -4.06103479 -2.15932135 +Cu 1.82740362 4.38605820 -1.67001109 0.25502766 -3.78484363 5.32748431 -6.33153848 5.30207931 3.84335872 2.44883661 4.46140814 -2.68764479 +8 +Lattice="3.8920969713374283 2.274191695078948 -3.5930208033763034 -1.9312476716509843 3.4109062953934846 0.01096430787689995 6.690743564833497 3.9549404542516946 9.748918598414376" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3 config_type=supercell_surface_optimize_last_unconverged_MD buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.25348774298829385 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-59.501301116766825, 14.499783017410628, 21.75795912935046], [14.499783017410673, -29.637962944604062, 4.981894432923381], [21.757959129350567, 4.981894432923343, -69.70388791725135]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.031281866362444, 1.1727611323443623, 3.74198291913716], [-2.031281866362444, 1.1727611323443623, 3.74198291913716], [0.0, -2.3455222646887246, 3.74198291913716]]" transformation="_JSON [[1, -1, -1], [0, 1, -1], [1, 0, 0]]" optimize_energy=30.4237715787418 optimize_stress="0.21493926189899198 0.10706256434630748 0.2517945311989536 -0.017996324318519996 -0.0785972674196398 -0.0523782270465268" MD_pressure_GPa=1.0486811534771426e-11 MD_temperature_K=1250.0 MD_time_fs=200.0 MD_step=200 md_energy=-82.96221510697944 _ConfigSet_loc=" / 0 / 26" vasp_rundir=run_iter_2/run_VASP_rkcfhapf DFT_FAILED_VASP=T REF_calculation_failed=T pbc="T T T" +Li 4.57314341 4.67009784 -2.67859539 4.73873731 13.20228253 -21.73502126 0.52723201 -0.09317749 0.49150602 1.87462920 0.13873261 0.18027129 +Cu 2.15189840 2.86716118 -0.87376557 -0.80475211 -2.58141842 5.40115524 6.82856139 4.70778079 0.93520096 -0.98222769 -1.46467661 4.38979371 +Cu 2.94604362 5.82904533 0.49639988 -4.89153101 -2.20688194 3.44865782 -1.16240149 -2.34979864 -0.35471024 -1.19785357 -2.49296105 -1.33033640 +Cu 2.69506569 2.20996772 2.66410631 0.89316642 4.10677695 -4.98662931 3.65096194 -2.88192560 6.50606919 0.30696064 -0.99787999 1.32288760 +Li 0.83938954 2.49703478 1.05034575 1.98292134 3.98552095 15.61539842 0.62265679 0.30598223 0.14429494 1.79473840 -1.67121149 -0.49989359 +Cu 0.77638425 2.12109691 0.47843505 -0.63742154 -5.28430218 -8.25143135 -1.81585881 -0.41097572 -3.97633678 3.65678446 -2.57768668 -0.24698840 +Cu 5.14604360 2.29850281 -2.51265825 -1.53614808 -7.43713426 5.18038612 -5.09972489 -4.49938544 -11.59340133 -4.09645449 6.73845860 -5.51654752 +Cu 1.85698954 4.80269198 -1.43005297 0.25502766 -3.78484363 5.32748431 -3.55142694 5.22149987 7.84737723 -1.35657694 2.32722461 1.70081331 12 -Lattice="0.9849468727253057 -3.1459569468109354 4.3421936902720475 1.161299137242869 -4.9218949122302895 -4.293379128239831 10.253295723932183 2.865294192835485 -0.23295648541962125" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_minim_last_unconverged_MD buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.027516245868532227 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.052670811061869216 primitive_cell="_JSON [[2.7049165623543567, 0.0, 0.0], [0.19440195003092775, 4.244565763369476, 0.0], [1.2227322668833485, 0.9530154916561989, 4.607240031135881]]" transformation="_JSON [[0, -1, 1], [1, -1, -1], [1, 0, 0]]" minim_energy=-20.37513883973419 minim_stress="-0.31536941893405823 1.9720977412645486 1.759868295360964 0.4097161117410325 0.06744980913608599 -0.6665998869279908" MD_pressure_GPa=0.027516245868532227 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 md_energy=-109.29922529524003 vasp_rundir=run_iter_2/run_VASP_d2a28k6r REF_energy=-8.69753754 REF_stress="0.7054996682735267 0.5925803133339542 0.7044904541275904 -0.03862053330244176 0.01074841140260883 0.04109103815104179" pbc="T T T" -Cu 3.07639903 -4.28345234 -0.27627742 7.90581324 18.04189285 2.23774316 2.88302982 -1.74706707 -0.33442698 -1.01258097 1.15633625 -5.53013891 -2.65063275 1.37075699 -0.66013791 -Cu 1.06305787 -4.90957411 1.16724341 -37.87516543 9.84717620 21.14202329 1.89936235 -3.25474668 -1.12581311 -2.00886447 -0.64471989 -2.09415107 -0.81375926 3.91626593 0.40260654 -Cu 0.70835103 -3.67413399 -3.42994733 -21.63779694 -0.00524058 -7.55500469 -1.82456551 -1.84307052 -1.79395183 1.00867907 0.98257702 -3.56586596 -0.04888471 1.25312633 2.11507607 -Cu 3.34638795 -4.21817428 2.53591857 4.66480493 -2.90808697 -3.47174428 0.31246736 4.12462797 -1.06807875 -0.37623843 0.49223589 -0.65205716 -1.06249517 2.43465691 0.82354764 -Cu 0.35364338 -2.44872752 -0.50759755 -1.67809563 -10.49823927 -11.13923612 -2.74245359 0.86692510 0.20611125 2.02500208 5.36965812 6.04141393 0.76007502 -1.64928292 -0.10437855 -Cu 2.80252644 -3.08650484 -2.25463622 18.75902827 -21.31369089 13.29674728 -1.67491647 0.43703161 2.05171836 -2.52139395 -3.39831447 -1.73228771 -0.38002545 0.29585396 0.61317969 -Cu 1.03665782 -3.39643679 4.04059118 -10.98609559 -15.01199981 7.22848199 0.25877482 -3.95164601 -1.42499660 3.11963883 -4.72540416 1.97232466 1.86776472 -3.75314077 -1.79222753 -Cu 2.21116740 0.14128681 0.94080174 28.34220659 27.10510167 -1.58385645 -0.56767024 -0.74802709 -0.44257728 0.75611585 -1.33345334 2.48202396 -0.03862149 -2.40416303 -1.26506957 -Cu 2.80154200 -2.59346048 0.66622539 13.74642357 3.49906333 -20.98089516 -2.30225601 5.33068036 -1.05214254 -1.19325593 1.33859906 2.67381013 -1.16096277 5.03656708 2.51416810 -Cu 1.10489613 -5.14713191 -1.66806258 -26.85327768 1.56482669 -9.08775352 -0.09739574 -1.48654039 3.59380369 -1.25795289 -3.75799629 0.64468802 -0.70711515 1.96540975 1.02518508 -Cu 3.86628284 -5.98800256 -0.60936604 40.29675623 -0.09477967 -20.52725708 3.69468425 -0.20703782 -2.33179916 2.15960580 2.90522518 -0.60434081 2.83981970 -7.35452756 -1.72965199 -Cu 0.86476428 -2.05905191 2.28862236 -14.68460157 -10.22602354 30.44075159 0.16093896 2.47887055 3.72215296 -0.69875500 1.61525664 0.36458091 1.39483732 -1.11152269 -1.94229757 +Lattice="4.702216619957883 2.3580071047392925 4.623744766810696 4.716721769282125 -2.45929956235885 4.6571239870604915 8.4936548246821 0.048387538647779546 -8.45502204284116" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_optimize_last_unconverged_MD buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="13 P2/c -P 2yc @ 0.01" optimize_pressure_GPa=0.2061684106822127 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-151.99481019449058, 23.39515897978327, -191.78204897227812], [23.395158979783805, -529.0314848462214, 0.8409166975001252], [-191.782048972278, 0.8409166975000559, -287.54804050529714]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[5.557956031173636, 0.0, 0.0], [0.0, 2.5431425628311377, 0.0], [-0.922207536985165, 0.0, 4.603653570669818]]" transformation="_JSON [[1, 1, 1], [1, -1, 1], [1, 0, 0]]" optimize_energy=204.73498932639188 optimize_stress="0.3982421220185156 1.3861172027530329 0.7534056043529725 -0.002203288715085584 0.5024888024140399 -0.061297736055247326" MD_pressure_GPa=6.545352989569367e-14 MD_temperature_K=50.0 MD_time_fs=0.0 MD_step=0 md_energy=204.73498911775727 _ConfigSet_loc=" / 0 / 27" vasp_rundir=run_iter_2/run_VASP_q33t8eft REF_energy=-11.90428014 REF_stress="0.6379315216069342 0.6660624495114341 0.7168057785018455 0.0007683391918335001 0.00019482490628538825 -0.007902102437169704" pbc="T T T" +Cu 4.37814094 0.73698154 1.26753124 12.32810133 -5.73079312 15.58486753 0.89692585 -0.60799623 0.60885104 12.32810145 -5.73079279 15.58486759 2.40376967 0.09112024 0.58236952 +Cu 6.65171477 0.75812669 0.97162857 2.55759445 0.76707646 0.16247310 -0.39705403 -0.57514516 0.05320511 2.55759444 0.76707640 0.16247298 0.91432204 -0.13029423 0.39788410 +Cu 5.95835009 1.60635675 3.37853361 -12.32810133 5.73079312 -15.58486753 -0.46355342 0.43644651 -0.18032795 -12.32810126 5.73079290 -15.58486760 -2.40206755 -0.09411279 -0.58332349 +Cu 3.68477626 1.58521160 3.67443628 -2.55759445 -0.76707646 -0.16247310 -0.15637851 -0.39648100 -0.83952674 -2.55759430 -0.76707662 -0.16247316 -0.91413642 0.12904543 -0.39985247 +Cu 7.29505492 -0.43340980 5.69474181 0.12038720 -4.34309278 -15.62770584 -0.57358211 0.44053203 0.45625854 0.12038744 -4.34309295 -15.62770562 -3.37537429 -0.56496969 1.20445497 +Cu 7.75815788 0.31744853 3.60844703 -0.12038720 4.34309278 15.62770584 0.18532927 0.90180851 0.69448353 -0.12038771 4.34309267 15.62770570 3.37348652 0.56921050 -1.20153267 +Cu 9.08761014 0.68633531 5.90796562 12.32810133 -5.73079312 15.58486753 -0.52645826 1.13992195 -0.48268972 12.32810115 -5.73079286 15.58486761 2.40376957 0.09112065 0.58236957 +Cu 6.65896735 -1.65052664 0.98831818 2.55759445 0.76707646 0.16247310 0.09961281 -0.07966728 0.70458870 2.55759461 0.76707632 0.16247316 0.91432218 -0.13029406 0.39788399 +Cu 5.96560266 -0.80229659 3.39522322 -12.32810133 5.73079312 -15.58486753 -0.59938393 -0.03725036 -0.50601015 -12.32810107 5.73079349 -15.58486751 -2.40206760 -0.09411257 -0.58332353 +Cu 3.69202883 -0.82344174 3.69112589 -2.55759445 -0.76707646 -0.16247310 0.68469371 -0.42162055 0.04714486 -2.55759465 -0.76707625 -0.16247319 -0.91413648 0.12904592 -0.39985247 +Cu 2.58558573 -0.38276357 1.05430744 0.12038720 -4.34309278 -15.62770584 0.48220252 -0.37571571 -0.23623074 0.12038693 -4.34309311 -15.62770594 -3.37537428 -0.56496956 1.20445488 +Cu 3.04868868 0.36809476 -1.03198735 -0.12038720 4.34309278 15.62770584 0.36764611 -0.42483273 -0.31974646 -0.12038703 4.34309277 15.62770598 3.37348664 0.56921017 -1.20153240 12 -Lattice="0.9823793389591262 -3.1377561484617473 4.330874573243717 1.158271893002521 -4.909064645207082 -4.282187259736035 10.226567700609479 2.857825018818222 -0.23234922054175997" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_minim_last_unconverged_MD buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.027516245868532227 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.7049165623543567, 0.0, 0.0], [0.19440195003092775, 4.244565763369476, 0.0], [1.2227322668833485, 0.9530154916561989, 4.607240031135881]]" transformation="_JSON [[0, -1, 1], [1, -1, -1], [1, 0, 0]]" minim_energy=-20.37513883973419 minim_stress="-0.31536941893405823 1.9720977412645486 1.759868295360964 0.4097161117410325 0.06744980913608599 -0.6665998869279908" MD_pressure_GPa=0.027516245868532227 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 md_energy=-109.93127502798248 vasp_rundir=run_iter_2/run_VASP_k5q0kaml REF_energy=-8.6918713 REF_stress="0.6981280327954715 0.5970065370273565 0.6991335659801934 -0.03850662092372482 0.014351885897897133 0.04068157790709413" pbc="T T T" -Cu 2.99301222 -4.22798057 -0.26136554 7.90581324 18.04189285 2.23774316 -1.09610608 0.18825261 -0.94900487 2.58180608 -0.82129698 -1.11564993 -3.21117022 2.77018752 1.24857081 -Cu 1.07863176 -4.88003318 1.14534846 -37.87516543 9.84717620 21.14202329 1.36684067 -2.51011901 2.47167699 -2.89128100 -1.97449719 -0.36679884 -0.84333395 3.64719706 0.57204625 -Cu 0.66224938 -3.67583786 -3.46184419 -21.63779694 -0.00524058 -7.55500469 0.97657496 -1.91001880 0.56690557 -2.76309313 -0.67204751 1.03691338 -0.29259070 0.72046567 1.90971626 -Cu 3.35877745 -4.27686523 2.49401852 4.66480493 -2.90808697 -3.47174428 -1.31299150 -2.26198696 1.27612935 2.18408092 1.73984426 3.24800417 -0.76460986 1.98443559 0.81720706 -Cu 0.34537691 -2.42789613 -0.44524044 -1.67809563 -10.49823927 -11.13923612 4.93639567 0.32384218 2.05336668 0.77055564 1.09201045 -5.36583792 0.77189783 -2.02295499 -0.24280287 -Cu 2.71453288 -3.22661792 -2.23203600 18.75902827 -21.31369089 13.29674728 2.28743909 -4.22676537 0.09379147 0.00701225 -0.98294347 3.39278632 -1.84270375 4.11901831 2.66179437 -Cu 1.05087705 -3.44147346 4.03223528 -10.98609559 -15.01199981 7.22848199 -2.44761031 4.18574698 -0.40994227 -2.12550509 2.68501058 -0.75715583 1.49755944 -2.70239331 -1.53578127 -Cu 2.12936009 0.22069435 0.93366367 28.34220659 27.10510167 -1.58385645 -4.45301733 2.34670319 -2.70726961 7.10102289 -1.25747746 -2.92253589 1.60767220 -5.47181828 -4.05826887 -Cu 2.84038987 -2.42068686 0.66546420 13.74642357 3.49906333 -20.98089516 -1.16751713 0.95471298 1.12192454 2.28784363 1.32181093 -0.42198196 -0.25540019 2.99712820 1.07516198 -Cu 1.05128786 -5.25207722 -1.68947765 -26.85327768 1.56482669 -9.08775352 -4.51825275 1.37334606 -2.01253386 -4.89216675 1.95536712 0.00517594 -1.15644202 1.73157497 0.52044471 -Cu 3.86687518 -5.90061266 -0.56908743 40.29675623 -0.09477967 -20.52725708 1.93198920 2.09915356 -0.03214630 -0.07556543 -0.16893693 -5.69899783 3.22058185 -6.72855026 -1.30158010 -Cu 1.08373537 -2.04537021 2.27429390 -14.68460157 -10.22602354 30.44075159 3.49625551 -0.56286743 -1.47289769 -2.18471001 -2.91684381 8.96607840 1.26853936 -1.04429048 -1.66650833 +Lattice="4.637617380573954 2.3256127091298815 4.560223576873668 4.651923257578515 -2.4255136069285292 4.593144232064978 8.37696865609188 0.04772278871281483 -8.338866612948012" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_optimize_last_unconverged_MD buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="13 P2/c -P 2yc @ 0.01" optimize_pressure_GPa=0.2061684106822127 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-151.99481019449058, 23.39515897978327, -191.78204897227812], [23.395158979783805, -529.0314848462214, 0.8409166975001252], [-191.782048972278, 0.8409166975000559, -287.54804050529714]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[5.557956031173636, 0.0, 0.0], [0.0, 2.5431425628311377, 0.0], [-0.922207536985165, 0.0, 4.603653570669818]]" transformation="_JSON [[1, 1, 1], [1, -1, 1], [1, 0, 0]]" optimize_energy=204.73498932639188 optimize_stress="0.3982421220185156 1.3861172027530329 0.7534056043529725 -0.002203288715085584 0.5024888024140399 -0.061297736055247326" MD_pressure_GPa=6.545352989569367e-14 MD_temperature_K=316.6666666666667 MD_time_fs=50.0 MD_step=50 md_energy=113.68862416068413 _ConfigSet_loc=" / 0 / 28" vasp_rundir=run_iter_2/run_VASP_5k4bawkc REF_energy=21.24951811 REF_stress="0.5375766668470913 0.5657840479892741 0.6658701429167677 -0.02848812778032518 -0.13488787594596763 -0.04261701240897298" pbc="T T T" +Cu 4.40462314 0.42383884 1.91845998 12.32810133 -5.73079312 15.58486753 -0.55133928 -0.71241422 -1.74982167 -0.30662658 3.99303589 -5.57607789 -9.26092286 3.34617461 -4.22427624 +Cu 6.69837562 0.73041232 0.71585092 2.55759445 0.76707646 0.16247310 -1.97874661 3.87068422 -8.53724738 -2.96519493 3.63155365 -3.23286462 -0.28747750 0.65523156 0.08495124 +Cu 5.82533135 1.89019229 2.63471154 -12.32810133 5.73079312 -15.58486753 0.66852046 -0.65362867 0.31708412 -1.70629226 -4.12227230 3.74667153 8.79755491 -3.54583880 3.22214941 +Cu 3.42386859 1.48199227 3.80460418 -2.55759445 -0.76707646 -0.16247310 -0.53491787 -6.08449292 7.25857270 0.65142438 -6.13489290 2.00435033 0.07354461 1.40286309 0.04550705 +Cu 7.95091627 -0.86437169 4.89856386 0.12038720 -4.34309278 -15.62770584 -1.99410812 0.01126732 1.92911582 -15.40273567 10.80100131 3.14112340 23.09401181 12.31438042 12.17484623 +Cu 6.96853452 0.85440888 4.32377290 -0.12038720 4.34309278 15.62770584 6.15633489 3.06380865 -1.47669947 19.08312116 -5.97249559 -2.25195471 -40.39302677 -24.37089006 -21.91096993 +Cu 9.03674279 0.38529931 6.52268087 12.32810133 -5.73079312 15.58486753 -0.38951207 1.03840436 0.09036190 1.16667278 2.95655301 -4.15878849 -9.00467831 3.23590543 -3.23763320 +Cu 6.74014345 -1.58701499 0.79456271 2.55759445 0.76707646 0.16247310 -0.29216613 5.76075552 -6.60439883 -0.68186336 6.43922055 -1.51745113 0.00180365 -1.01820230 -0.25178121 +Cu 5.81682042 -0.48013671 2.67291270 -12.32810133 5.73079312 -15.58486753 0.66279024 0.59271542 1.46388120 0.21447672 -4.11503313 5.53161767 9.35547963 -3.08587486 4.35712608 +Cu 3.49878120 -0.80101527 3.89289538 -2.55759445 -0.76707646 -0.16247310 1.62187633 -2.88301321 8.67197802 2.97435921 -2.77482560 2.87956685 0.30322251 -1.03443242 -0.16501560 +Cu 3.24608374 -0.89560660 0.27792892 0.12038720 -4.34309278 -15.62770584 -5.25196416 -4.43376180 0.71145664 -19.42549800 5.86899890 1.73636021 40.41224648 23.98334977 21.90029873 +Cu 2.23724135 0.80110759 -0.30453626 -0.12038720 4.34309278 15.62770584 1.88323230 0.42967532 -2.07428305 16.39815656 -10.57084379 -2.30255315 -23.09175817 -11.88266644 -11.99520256 12 -Lattice="0.9787858439324084 -3.126278391685535 4.315032448289444 1.1540349917139607 -4.891107529570795 -4.266523230566165 10.18915942183657 2.8473712362669388 -0.23149929858659832" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_minim_last_unconverged_MD buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" minim_pressure_GPa=0.027516245868532227 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.7049165623543567, 0.0, 0.0], [0.19440195003092775, 4.244565763369476, 0.0], [1.2227322668833485, 0.9530154916561989, 4.607240031135881]]" transformation="_JSON [[0, -1, 1], [1, -1, -1], [1, 0, 0]]" minim_energy=-20.37513883973419 minim_stress="-0.31536941893405823 1.9720977412645486 1.759868295360964 0.4097161117410325 0.06744980913608599 -0.6665998869279908" MD_pressure_GPa=0.027516245868532227 MD_temperature_K=1250.0 MD_time_fs=200.0 md_energy=-113.14319824882685 vasp_rundir=run_iter_2/run_VASP_1fypvpij REF_energy=-7.83684578 REF_stress="0.6855516502303963 0.6089133079740419 0.6794063599283299 -0.0064099334908981846 0.01669952974138418 0.055510995445427994" pbc="T T T" -Cu 2.90960578 -4.41800705 -0.38853656 7.90581324 18.04189285 2.23774316 -0.99175305 -5.51822015 0.06030704 0.72758346 -0.67756941 1.16173050 -5.79746110 7.30409335 4.61135670 -Cu 1.08657732 -4.84779371 1.10129870 -37.87516543 9.84717620 21.14202329 0.16285628 -3.03757340 0.79709603 2.27043926 3.94149465 -2.72888746 -0.68628509 3.28398915 0.57392426 -Cu 0.62429223 -3.71444581 -3.41086036 -21.63779694 -0.00524058 -7.55500469 -1.06194481 -0.05768630 2.17500179 3.71294016 6.03811793 6.65032654 -1.43136100 2.66226716 3.98603104 -Cu 3.39925466 -4.24671223 2.45055831 4.66480493 -2.90808697 -3.47174428 2.48288791 2.16727688 -3.22149984 2.69963190 -0.64017575 1.19973386 -0.70251433 1.83610407 0.14343483 -Cu 0.40571156 -2.36606136 -0.44123472 -1.67809563 -10.49823927 -11.13923612 -0.33177586 0.46893943 1.75050419 -4.33947836 1.69083920 3.73181264 1.04628991 -1.67490818 -0.35563801 -Cu 2.57938108 -3.31773911 -2.02440244 18.75902827 -21.31369089 13.29674728 3.42339886 -3.29622911 -0.43009007 5.74134195 -4.26705237 -1.85952693 -2.33863895 4.02545833 -0.24322804 -Cu 1.09662104 -3.28263381 3.95571250 -10.98609559 -15.01199981 7.22848199 1.70596270 4.32171964 -2.22767766 1.43072413 -1.84880199 -0.82991129 2.49841756 -5.51351289 -1.90253541 -Cu 2.13538524 0.30231727 0.90037224 28.34220659 27.10510167 -1.58385645 -0.75860060 -1.40741663 -1.38708084 -2.28293149 -8.91533033 -2.07830454 1.47167898 -3.79865873 -2.70871587 -Cu 2.95676681 -2.01606129 0.77466181 13.74642357 3.49906333 -20.98089516 -3.48891063 10.74330012 5.22619540 -6.01209025 1.18756093 0.06917667 -0.51029549 -0.25562537 -0.26101554 -Cu 0.95687399 -5.41494023 -1.75554885 -26.85327768 1.56482669 -9.08775352 2.31916843 0.70606137 -1.44610636 -0.15040682 3.45318924 -0.22788715 -1.32191766 2.28735146 0.66303080 -Cu 3.90911829 -5.92248361 -0.54487040 40.29675623 -0.09477967 -20.52725708 -1.65983364 -3.72673310 1.80567460 -1.45426805 -4.36991273 -3.48316735 5.91610545 -9.60053253 -1.22237917 -Cu 1.03074462 -2.15819076 2.25826583 -14.68460157 -10.22602354 30.44075159 -1.80145559 -1.36343876 -3.10232429 -2.34348590 4.40764063 -1.60509551 1.85598172 -0.55602583 -3.28426559 +Lattice="4.579403071202921 2.29642014609232 4.502980763523606 4.593529371782473 -2.395067024575951 4.535488177809351 8.271815642180059 0.047123742056267987 -8.234191880003602" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_optimize_last_unconverged_MD buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="13 P2/c -P 2yc @ 0.01" optimize_pressure_GPa=0.2061684106822127 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-151.99481019449058, 23.39515897978327, -191.78204897227812], [23.395158979783805, -529.0314848462214, 0.8409166975001252], [-191.782048972278, 0.8409166975000559, -287.54804050529714]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[5.557956031173636, 0.0, 0.0], [0.0, 2.5431425628311377, 0.0], [-0.922207536985165, 0.0, 4.603653570669818]]" transformation="_JSON [[1, 1, 1], [1, -1, 1], [1, 0, 0]]" optimize_energy=204.73498932639188 optimize_stress="0.3982421220185156 1.3861172027530329 0.7534056043529725 -0.002203288715085584 0.5024888024140399 -0.061297736055247326" MD_pressure_GPa=6.545352989569367e-14 MD_temperature_K=583.3333333333334 MD_time_fs=100.0 MD_step=100 md_energy=86.75566129990435 _ConfigSet_loc=" / 0 / 29" vasp_rundir=run_iter_2/run_VASP_s0mhc5_d REF_energy=2636.35647932 REF_stress="-2.1155946500502076 -5.0270372330413675 -5.2102106562769785 -5.929689897263791 -4.475226337050043 -4.199097885837781" pbc="T T T" +Cu 4.31032741 0.31842202 1.48097185 12.32810133 -5.73079312 15.58486753 4.68493709 1.35414740 3.39996757 2.04221638 3.15952670 4.66477313 1.16348432 0.15807262 0.50754406 +Cu 6.54041830 0.82514200 0.38101942 2.55759445 0.76707646 0.16247310 2.23972133 1.50559598 -1.84073071 1.28901663 2.03344583 -1.13493733 -0.89141073 4.09215264 -0.54486882 +Cu 5.64484585 1.88907711 2.87268865 -12.32810133 5.73079312 -15.58486753 -0.28994563 1.77508274 1.78650063 -1.03560491 -1.97925967 -3.56848801 -0.08067151 -3.30143076 -0.10632789 +Cu 3.29742837 0.99737828 3.64091806 -2.55759445 -0.76707646 -0.16247310 -2.94003075 -5.84035631 -9.05710473 -1.89599473 -0.40799278 -2.82037547 -0.30780229 6.73830223 -2.40091550 +Cu 7.71138704 -0.66615443 5.01700031 0.12038720 -4.34309278 -15.62770584 4.35033034 3.94772774 -1.47822231 0.36329547 -0.31399340 -1.12779722 7.55521081 -6.28573621 11.81508200 +Cu 7.26088374 1.02286678 4.42387626 -0.12038720 4.34309278 15.62770584 -1.59532342 0.01346514 2.59051148 -0.54647925 -3.30192006 -0.29657101 -7906.21347186 -10810.49097703 -11176.86095824 +Cu 9.02424507 0.33138425 6.13931058 12.32810133 -5.73079312 15.58486753 0.97292983 -1.87640394 -2.22844973 2.03945393 2.03125700 2.71708301 0.58820217 3.34566178 0.34255965 +Cu 6.76393753 -1.09196084 0.91955980 2.55759445 0.76707646 0.16247310 1.89253241 4.61602604 8.91132288 1.25953394 -0.80864387 2.15396201 0.09307667 -4.19018075 1.27340894 +Cu 5.79878653 -0.39713851 3.02543998 -12.32810133 5.73079312 -15.58486753 -3.37135670 -1.17400795 -3.91991162 -1.15968171 -2.44349120 -5.03167785 -1.02702091 0.25530220 -0.49985015 +Cu 3.49029090 -0.83385508 4.20486539 -2.55759445 -0.76707646 -0.16247310 -3.42538961 -0.96346319 3.88140327 -2.17293900 -0.76143171 2.69291206 1.00636919 -6.76263457 1.51257286 +Cu 2.82057145 -1.08311837 0.11752965 0.12038720 -4.34309278 -15.62770584 1.85618673 0.38032145 -3.16879979 0.17853280 2.84656677 0.53165098 7906.08494972 10810.45946829 11176.71810798 +Cu 2.35778122 0.60272214 -0.47436961 -0.12038720 4.34309278 15.62770584 -4.37459163 -3.73813509 1.12351307 -0.36134956 -0.05406360 1.21946571 -7.97091558 5.98199957 -11.75635489 diff --git a/tests/assets/cli_rss/run_iter_2/DFT_evaluated_testing.ALL.xyz b/tests/assets/cli_rss/run_iter_2/DFT_evaluated_testing.ALL.xyz index 3a169d0c..a5a6e8b4 100644 --- a/tests/assets/cli_rss/run_iter_2/DFT_evaluated_testing.ALL.xyz +++ b/tests/assets/cli_rss/run_iter_2/DFT_evaluated_testing.ALL.xyz @@ -1,85 +1,106 @@ -6 -Lattice="3.676826402871751 0.0 0.0 -1.8384132014358756 3.184225070192292 0.0 0.0 0.0 6.943466375417525" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" minim_pressure_GPa=0.046730359646825564 minim_config_type=minim_last_unconverged minim_energy=-19.039408216381005 minim_stress="-0.0001242760557253436 -0.00012427605572534373 -0.0009737908115315812 0.0 0.0 -2.5115688247649736e-20" minim_n_steps=20 E_per_atom_dist_to_nearby=0.008255880974087582 primitive_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" orig_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" supercell_n="1 1 1" MD_pressure_GPa=0.046730359646825564 MD_temperature_K=366.6666666666667 MD_time_fs=25.0 md_energy=-18.98987293068962 vasp_rundir=run_iter_2/run_VASP_zwsy9i5h REF_energy=-9.45975981 REF_stress="0.766468960916946 0.7632888597883604 0.8530905543469531 -0.000497413730579884 -0.0013144324493690677 0.0004091687592299687" pbc="T T T" -Li -1.39453580 2.40913284 1.12303717 -0.10720434 -0.10158628 0.31175382 -0.11681193 0.04361912 0.22138873 0.38111398 -0.68505907 0.07945704 -Li 2.75044633 0.00616020 5.77985041 -0.66678011 -0.02292324 0.24598436 0.40074712 0.00289571 -0.07364650 -0.75368351 0.05952517 -0.01288211 -Li 0.44473252 0.75971985 3.47664240 -0.01180554 -0.61415957 -0.38173788 -0.16745258 0.45914997 0.10411190 0.25707487 0.85010646 0.01010553 -Cu 0.75197953 1.22947789 -0.02156137 1.33453781 -0.04910958 -1.37537041 -0.38215632 0.25234866 -0.11660223 -0.20637239 -0.30721134 -0.18589296 -Cu 2.20616249 -0.02694499 2.33574203 -0.45781772 -0.90388912 0.38094216 0.15883305 0.04669360 -0.38507212 0.42804455 -0.06736094 0.07014605 -Cu -1.11560385 1.98269825 4.63318127 -0.09093010 1.69166780 0.81842794 0.10684065 -0.80470705 0.24982021 -0.10617750 0.14999972 0.03906646 -6 -Lattice="3.676794271756032 0.0 0.0 -1.838397135878016 3.184197243829826 0.0 0.0 0.0 6.94340569773053" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" minim_pressure_GPa=0.046730359646825564 minim_config_type=minim_last_unconverged minim_energy=-19.039408216381005 minim_stress="-0.0001242760557253436 -0.00012427605572534373 -0.0009737908115315812 0.0 0.0 -2.5115688247649736e-20" minim_n_steps=20 E_per_atom_dist_to_nearby=0.19128713311339718 primitive_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" orig_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" supercell_n="1 1 1" MD_pressure_GPa=0.046730359646825564 MD_temperature_K=1166.6666666666667 MD_time_fs=100.0 md_energy=-17.891685417853765 vasp_rundir=run_iter_2/run_VASP_4we_yy95 REF_energy=-9.01107603 REF_stress="0.7472661567750173 0.7626953547916857 0.8393257983308603 -0.01690579540255391 0.01734967425508947 0.014040448754499765" pbc="T T T" -Li -1.66760781 2.47028027 1.38515109 -1.00724505 1.00573176 0.24012597 2.59410902 -1.33785328 -0.10772023 1.54042385 -1.00020274 -0.80493255 -Li 2.76279147 0.10621501 5.73771125 -0.00760687 0.14939958 0.26317212 -1.52850243 -0.85767494 -0.61252672 -1.03686415 -0.51145122 0.08074280 -Li 0.23342371 0.97012561 3.49828307 0.71834658 -0.92890894 0.11120039 2.32632820 -1.47531439 -0.66709422 1.51359250 0.06877198 -0.13430427 -Cu 0.76858030 1.10742913 -0.15424298 -1.90950546 0.09200830 0.65938659 1.66285118 0.65827233 2.68719826 0.32055453 0.41179366 0.09202618 -Cu 2.25824678 -0.04723515 2.41453960 2.29934198 3.58098323 1.20859895 -4.68027127 2.53032948 1.43439713 -1.78487595 0.43243206 0.62050520 -Cu -1.13275467 2.08442217 4.66060734 -0.09333118 -3.89921393 -2.48248402 -0.37451471 0.48224080 -2.73425422 -0.55283077 0.59865626 0.14596265 -6 -Lattice="3.6758713639218237 0.0 0.0 -1.8379356819609118 3.1833979822000495 0.0 0.0 0.0 6.941662841578979" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" minim_pressure_GPa=0.046730359646825564 minim_config_type=minim_last_unconverged minim_energy=-19.039408216381005 minim_stress="-0.0001242760557253436 -0.00012427605572534373 -0.0009737908115315812 0.0 0.0 -2.5115688247649736e-20" minim_n_steps=20 E_per_atom_dist_to_nearby=0.16284681720980032 primitive_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" orig_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" supercell_n="1 1 1" MD_pressure_GPa=0.046730359646825564 MD_temperature_K=1700.0 MD_time_fs=125.0 md_energy=-18.062327313275347 vasp_rundir=run_iter_2/run_VASP_urifay0v REF_energy=-8.76696907 REF_stress="0.7511323657057822 0.7364830745631612 0.828551066721445 -0.007014646153298807 0.027369071175252044 0.00897553843521919" pbc="T T T" -Li -1.60829058 2.28624782 1.27250024 0.50238511 0.71553321 -1.22336555 2.44979143 1.23310657 0.52199008 0.97390461 -0.01780178 0.01698280 -Li 2.87684540 -0.15262917 5.47256713 -0.58057344 -1.30790866 0.18222710 -4.57217711 0.79326586 3.80514464 -1.57503854 0.60002925 0.79416557 -Li 0.82761809 0.65510722 3.73487563 2.02156464 -0.92533653 0.90330748 0.23597107 0.16579470 -1.77137368 -1.57670233 1.81916775 0.14034503 -Cu 0.72962862 1.14806259 -0.10728581 -0.91166868 1.39428830 -1.13350123 -0.60012095 -0.60417520 -3.98391637 -0.16984324 -0.42770144 -0.38475419 -Cu 2.22201797 0.13035738 2.43439943 -2.10387673 3.05117669 -1.98772498 -0.28550194 -1.54592734 -1.23739944 1.17174713 -0.66192843 -0.39348526 -Cu -1.14191357 1.94808103 4.60718299 1.07216911 -2.92775302 3.25905718 2.77203752 -0.04206459 2.66555476 1.17593238 -1.31176535 -0.17325393 -6 -Lattice="3.6657756567357516 0.0 0.0 -1.8328878283678758 3.1746548433077417 0.0 0.0 0.0 6.922597703413138" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" minim_pressure_GPa=0.046730359646825564 minim_config_type=minim_last_unconverged minim_energy=-19.039408216381005 minim_stress="-0.0001242760557253436 -0.00012427605572534373 -0.0009737908115315812 0.0 0.0 -2.5115688247649736e-20" minim_n_steps=20 E_per_atom_dist_to_nearby=0.2678931874559325 primitive_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" orig_cell="_JSON [[3.676577300805926, 0.0, 0.0], [-1.838288650402963, 3.1840093414751536, 0.0], [0.0, 0.0, 6.9429959610904435]]" supercell_n="1 1 1" MD_pressure_GPa=0.046730359646825564 MD_temperature_K=2500.0 MD_time_fs=200.0 md_energy=-17.432049091798554 vasp_rundir=run_iter_2/run_VASP_ph5ej9m9 REF_energy=-8.65019632 REF_stress="0.7001315571499819 0.756693541617556 0.8333334299269286 -0.014181525941038123 0.0016266275429101555 0.006705612346680924" pbc="T T T" -Li -1.62662474 2.43820818 1.75635593 -1.55658096 0.14954273 -0.12300174 -1.22194957 0.84515766 -1.01722190 0.85929230 -0.40458541 -0.71610924 -Li 2.47474321 -0.27073920 5.86885856 -1.88044403 -1.39389200 0.31068310 0.86972015 1.49914299 2.47356321 -0.11354263 0.34536370 0.19898224 -Li 0.91656595 1.29167013 4.06705920 0.37339904 -0.36427831 -2.40266007 2.19040811 -4.29401282 -2.94267612 -0.35787460 -1.00911869 -0.75805153 -Cu 0.46253226 0.66140530 -0.14297288 0.37015950 -3.97218311 -2.87507899 1.85672060 3.13354236 2.07840138 0.68425141 0.75060029 0.22986661 -Cu 2.26704722 0.39426823 2.42076807 -0.08264101 -1.45509614 2.06110628 -2.27639582 0.46715341 -0.14228520 -0.41501489 -0.45625310 0.74078866 -Cu -0.88924300 2.08791216 4.50191173 2.77610746 7.03590682 3.02895143 -1.41850347 -1.65098359 -0.44978138 -0.65711159 0.77399321 0.30452326 -6 -Lattice="2.9980536871813874 1.7309271033391238 4.2704281320514115 -2.9980536871813874 1.7309271033391238 4.2704281320514115 0.0 -3.4618542066782476 4.2704281320514115" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.32397492719759236 minim_config_type=minim_last_unconverged minim_energy=-11.283258479137505 minim_stress="-0.02217125844385342 -0.005835835371123552 0.001048396535583196 -0.013988658114929081 -0.019359262369581656 -0.02470036322598617" minim_n_steps=20 E_per_atom_dist_to_nearby=0.39508991212288946 primitive_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" orig_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" supercell_n="1 1 1" MD_pressure_GPa=0.32397492719759236 MD_temperature_K=366.6666666666667 MD_time_fs=25.0 md_energy=-11.207043895662755 vasp_rundir=run_iter_2/run_VASP_4r8gzxwc REF_energy=-10.91987657 REF_stress="0.012525952082598258 0.0117302297424711 -0.008566960859250607 -0.00015338576085156667 -0.000655139250175732 -0.00041702482817804453" pbc="T T T" -Li -0.95889537 -1.60956413 5.36926441 -0.18729689 0.05113441 0.08316224 -0.23434913 -0.14283626 -0.13519704 0.00719719 -0.18337233 -0.02379388 -Li -1.09320801 1.68087041 5.25233355 -0.47783796 -0.27684220 -0.15547583 0.16595693 0.10258520 0.21924662 0.09856959 0.06740411 0.20169691 -Li 2.04435496 -0.09444407 5.33371441 0.18877501 -0.70583047 0.20383507 0.02361675 0.11622533 0.10860389 -0.08064604 0.14946340 0.00412691 -Li -1.94087802 -0.07150536 7.45810063 0.18191946 0.04207517 -0.18226333 -0.13086084 0.13047863 -0.01170274 -0.10409831 0.11720380 0.01621392 -Li 0.95178386 1.69788346 7.58132783 0.11683108 0.40699221 0.39903871 0.19115329 0.03359633 -0.10169594 0.02884976 0.00542234 -0.34629030 -Li 0.99684258 -1.60324032 7.43911236 0.17760931 0.48247088 -0.34829686 -0.01551700 -0.24004923 -0.07925479 0.05012782 -0.15612132 0.14804644 -6 -Lattice="2.992747610500357 1.727863638538991 4.262870155612775 -2.992747610500357 1.727863638538991 4.262870155612775 0.0 -3.455727277077982 4.262870155612775" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.32397492719759236 minim_config_type=minim_last_unconverged minim_energy=-11.283258479137505 minim_stress="-0.02217125844385342 -0.005835835371123552 0.001048396535583196 -0.013988658114929081 -0.019359262369581656 -0.02470036322598617" minim_n_steps=20 E_per_atom_dist_to_nearby=0.06525131194967715 primitive_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" orig_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" supercell_n="1 1 1" MD_pressure_GPa=0.32397492719759236 MD_temperature_K=633.3333333333334 MD_time_fs=50.0 md_energy=-10.89175060670713 vasp_rundir=run_iter_2/run_VASP_5pvqhyfq REF_energy=-10.46286033 REF_stress="0.009515182715865529 0.001836292997791321 -0.015397947398384607 0.0015715400582632195 -0.0009653832916546326 -0.005570804881389018" pbc="T T T" -Li -1.09744229 -1.52885506 5.33602272 -0.29733355 0.65171892 -0.14441337 0.53354603 0.21755380 0.12844041 0.22644597 -0.48497834 -0.06143742 -Li -1.30323756 1.58854563 5.30188129 -0.85745602 -0.15509350 0.62492377 0.07611358 0.22278477 0.14707192 0.37314570 0.39094429 0.24037583 -Li 2.22928042 -0.32733507 5.43794895 1.15836334 -0.49558893 0.18353647 0.20761863 0.46139101 -0.51348068 -0.24774837 0.43299645 -0.48937624 -Li -1.93957114 -0.08515942 7.35374728 -0.28557992 -0.28242161 -0.37549477 -0.15001495 -0.16452808 -0.01457243 -0.01236888 0.17158513 0.47902469 -Li 1.04817590 1.80902535 7.70010499 0.25821841 -0.00437823 0.15630855 -0.25686355 -0.42552325 -0.40823178 -0.08947305 -0.12529567 -0.85799085 -Li 1.06279467 -1.45622143 7.23612616 0.02378774 0.28576336 -0.44486065 -0.41039975 -0.31167824 0.66077255 -0.25000137 -0.38525186 0.68940398 -6 -Lattice="2.970179028798645 1.7148336618182782 4.230723464373864 -2.970179028798645 1.7148336618182782 4.230723464373864 0.0 -3.4296673236365565 4.230723464373864" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.32397492719759236 minim_config_type=minim_last_unconverged minim_energy=-11.283258479137505 minim_stress="-0.02217125844385342 -0.005835835371123552 0.001048396535583196 -0.013988658114929081 -0.019359262369581656 -0.02470036322598617" minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" orig_cell="_JSON [[3.002224536032764, 1.7333351440462155, 4.276369089795301], [-3.002224536032764, 1.7333351440462155, 4.276369089795301], [0.0, -3.466670288092431, 4.276369089795301]]" supercell_n="1 1 1" MD_pressure_GPa=0.32397492719759236 MD_temperature_K=1166.6666666666667 MD_time_fs=100.0 md_energy=-10.934929760903168 vasp_rundir=run_iter_2/run_VASP_3rm4fumj REF_energy=-10.76825891 REF_stress="-0.0015812472215048317 0.0023426937650143998 -0.0025998300786090217 0.0012393534047504186 -0.0010096614811369992 0.007259033822496283" pbc="T T T" -Li -0.43509723 -1.07415777 5.07566157 1.56572490 0.02443130 -0.71745697 -0.03967773 -0.08751394 0.00571088 -0.01507366 -0.07510094 0.27962008 -Li -1.68276609 1.70986464 5.45492754 0.08864643 0.62542341 -0.08556778 0.18464158 -0.16325650 0.23808195 0.32523088 0.15834542 0.54075481 -Li 2.26644298 -0.07626109 5.11541290 -1.50593809 -0.05431745 -0.03825192 0.19220808 -0.35521429 0.39067203 -0.22906447 -0.26318070 -0.30052641 -Li -2.18149137 -0.74205125 7.25028749 -0.54942509 -1.05826827 0.33747274 0.06712411 0.27631515 -0.37383586 0.01811810 0.10767539 -0.09160722 -Li 1.35180652 1.64508148 7.26890966 1.38276469 0.04818644 -1.00782761 0.09225597 -0.03080334 -0.13823991 -0.22680586 -0.01896169 -0.46502485 -Li 0.68110519 -1.46247601 7.91131201 -0.98177284 0.41454457 1.51163155 -0.49655201 0.36047291 -0.12238910 0.12759501 0.09122253 0.03678358 -7 -Lattice="3.4057945732286243 1.9520362437093488 2.765310270318094 -3.3520983304318728 1.9654219205102625 2.6938071885246155 0.03844045755484365 -3.9640305505999165 2.760859226091661" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_minim_last_unconverged_MD buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.22523662841918016 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.5255058889456254 primitive_cell="_JSON [[3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [-3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [0.0, -3.8710381431733305, 2.8798821628189346]]" orig_cell="_JSON [[3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [-3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [0.0, -3.8710381431733305, 2.8798821628189346]]" supercell_n="1 1 1" vacancy_Z=29 vacancy_pos="_JSON [[0.07827469728108366, -1.983991565851314, 3.039116333397912]]" minim_energy=-26.301299363010827 minim_stress="0.015011127316265124 0.20188230864990436 0.21423618401790745 -0.09248991245025853 0.02361328118259433 0.05046246938913809" MD_pressure_GPa=0.22523662841918016 MD_temperature_K=316.6666666666667 MD_time_fs=50.0 md_energy=-99.15249430467398 vasp_rundir=run_iter_2/run_VASP_qfqu9qd1 REF_energy=1403.84323299 REF_stress="1.3071890039652736 -3.765416525812034 -34.85947024572262 13.515644128078392 -0.9887325509275089 0.8316493776102416" pbc="T T T" -Li -0.04936915 -0.35120438 2.60324429 0.10084104 -7.02446618 8.39269823 -2.03242504 -4.83860495 -0.71153185 -0.26884639 -2.01534853 -1.33162557 0.09104088 -0.60800985 0.11261049 -Li -0.12554244 0.10415795 6.98410382 0.14897805 -2.71984285 -5.76877017 -1.22020756 -0.71428413 0.62376207 -0.10896693 2.00947136 -0.05019489 2.74930561 -1.95511567 -2.31610585 -Cu 0.04448111 1.06974913 5.35481213 -0.45922884 -7.44898499 1.66236139 0.68373321 4.31371975 -5.27098983 0.65576333 10.36582045 -0.40565295 0.20838699 1.54111427 -2.34223878 -Cu 1.77763098 -1.68040304 5.15714525 -3.21510639 -9.77472542 1.80584754 -4.94450308 5.88348423 10.44487687 -4.55415793 4.83359435 0.01890125 263.20673067 1391.43700167 -5199.32836657 -Cu -1.66935986 -1.61830073 5.14222912 2.80434148 -13.56680951 -6.49219621 4.79375590 6.28055701 10.13755429 3.76052756 3.19928896 0.97559716 -488.55614354 1716.98848188 -3248.27478865 -Cu -1.63597989 2.09395459 2.85777222 4.61044233 20.65190746 -2.23179554 -6.60658342 -4.27004404 -8.54282651 -0.64968590 -8.21676246 -3.89495915 490.47179373 -1716.67746764 3249.32249456 -Cu 1.71526689 2.15860338 2.86375254 -3.99026767 19.88292149 2.63185477 9.32623000 -6.65482787 -6.68084502 1.16536626 -10.17606414 4.68793415 -268.17111435 -1390.72600467 5202.82639479 -7 -Lattice="3.428349646739334 1.9649637177615193 2.7836236991188925 -3.374297797438 1.9784380419889729 2.7116470839893787 0.03869503173050012 -3.9902825744801285 2.779143177592059" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_minim_last_unconverged_MD buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" minim_pressure_GPa=0.22523662841918016 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.09395313950030904 primitive_cell="_JSON [[3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [-3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [0.0, -3.8710381431733305, 2.8798821628189346]]" orig_cell="_JSON [[3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [-3.3524173710066476, 1.9355190715866653, 2.8798821628189346], [0.0, -3.8710381431733305, 2.8798821628189346]]" supercell_n="1 1 1" vacancy_Z=29 vacancy_pos="_JSON [[0.07827469728108366, -1.983991565851314, 3.039116333397912]]" minim_energy=-26.301299363010827 minim_stress="0.015011127316265124 0.20188230864990436 0.21423618401790745 -0.09248991245025853 0.02361328118259433 0.05046246938913809" MD_pressure_GPa=0.22523662841918016 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 md_energy=-103.81388717545286 vasp_rundir=run_iter_2/run_VASP_534o40uc REF_energy=1000.66953206 REF_stress="1.127239370774371 -19.345385855582947 -9.852902560341743 15.552406458027127 -1.3038822038714397 2.012664858216361" pbc="T T T" -Li 0.11781359 -0.22344723 2.44697077 0.10084104 -7.02446618 8.39269823 1.51567106 0.71431762 -0.44020568 -1.91148952 0.16449428 -0.62209443 -0.17567920 -0.88017196 0.44073522 -Li 0.16631476 0.22414693 6.69449562 0.14897805 -2.71984285 -5.76877017 -0.70620768 -0.57906191 -0.19715024 -1.43118456 1.38958049 1.61722304 -0.01226557 -2.61323254 1.18987582 -Cu 0.06981422 1.21811255 5.32835192 -0.45922884 -7.44898499 1.66236139 -0.74739829 1.83815388 2.34653047 2.18271143 0.41239029 1.24035418 -0.31928873 2.78318683 -3.94620525 -Cu 1.78437913 -1.54908447 5.25183983 -3.21510639 -9.77472542 1.80584754 2.05252622 3.83773627 -0.10177998 -3.02759970 -5.86749409 4.95786745 134.40016173 2037.07325884 -1656.54544813 -Cu -1.71851395 -1.59622900 5.31259528 2.80434148 -13.56680951 -6.49219621 -0.35800945 -1.70060188 0.65585821 4.89650044 0.78430773 -3.42998498 -652.32375419 3172.71414744 -2166.36922997 -Cu -1.66739799 1.95793574 2.83140241 4.61044233 20.65190746 -2.23179554 0.51665761 -4.37110844 -0.51475405 -1.89266512 -0.73464951 0.36553798 654.11657703 -3172.21659942 2167.63909717 -Cu 1.71503524 1.97903437 2.84871364 -3.99026767 19.88292149 2.63185477 -2.27323947 0.26056446 -1.74849873 1.18372702 3.85137081 -4.12890323 -135.68575107 -2036.86058918 1657.59117514 +8 +Lattice="4.050395651154329 2.338497019518441 4.245309367433064 -4.050395651154329 2.338497019518441 4.245309367433064 0.0 -2.338497019518441 2.122654683716532" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" optimize_pressure_GPa=0.39451944363800906 optimize_config_type=optimize_last_converged optimize_energy=-11.84267179366303 optimize_stress="-0.002458237876328812 -0.0024582378763310375 -0.0024481211929734356 -1.2735746942420825e-14 -2.8606406600320355e-16 -1.00939497534938e-15" optimize_virial="_JSON [[0.14828945888301703, 9.449109675287587e-11, 1.171071814840829e-10], [9.451800067930454e-11, 0.1482894574392013, 2.2838735865422386e-09], [1.1711011338861765e-10, 2.283862955268844e-09, 0.1476791846364165]]" optimize_n_steps=10 E_per_atom_dist_to_nearby=0.020212196961434614 primitive_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" orig_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" supercell_n="2 2 1" MD_pressure_GPa=0.39451944363800906 MD_temperature_K=366.6666666666667 MD_time_fs=25.0 MD_step=25 md_energy=-23.52364601678248 _ConfigSet_loc=" / 0 / 0" vasp_rundir=run_iter_2/run_VASP_sipo911q REF_energy=-14.33599176 REF_stress="0.731113771823177 0.7325979295927573 0.7843129066023631 -0.009478600987459871 2.720765578156663e-05 6.201790034258874e-05" pbc="T T T" +Li 0.00482668 -0.00975398 3.18386346 0.39495204 -0.32575681 0.13072045 -0.00967720 0.23232442 0.17429118 0.00096469 0.01131046 -0.01139058 +Cu -0.03488934 -0.00282331 -0.00933001 0.19525564 -0.04061484 0.33514498 1.60703655 -0.15326378 0.68249237 0.13578218 -0.01992059 0.02166705 +Li -2.02185035 1.14297755 5.30906488 0.04693399 -0.39099906 0.16933224 -0.01255874 0.29991019 -0.08967521 -0.02822868 0.10584780 0.01547435 +Cu -2.02582932 1.21202225 2.14655453 0.64067114 0.43332228 -0.61770426 0.27450208 -1.87183045 -1.67385150 0.00232446 -0.13020705 -0.05172299 +Li 2.03370132 1.18165257 5.31393083 -0.00811908 0.44401467 0.12725528 -0.17322511 -0.21256440 -0.19141456 -0.03933606 -0.01603225 0.00222677 +Cu 2.03496708 1.14334620 2.11127199 -0.43347379 0.83838401 0.50564462 -0.37825848 1.37135946 0.26503892 -0.03705871 0.03603894 -0.00979055 +Li -0.00256619 2.32740602 7.39962170 -0.21837980 -0.34782160 -0.05613880 0.01280793 0.15795455 0.72612578 0.02294372 0.01844826 0.02203507 +Cu 0.02421043 2.32823987 4.24431367 -0.61784015 -0.61052865 -0.59425451 -1.32062703 0.17611001 0.10699303 -0.05739159 -0.00548557 0.01150088 +8 +Lattice="4.049975249703897 2.338254300627866 4.244868735364171 -4.049975249703897 2.338254300627866 4.244868735364171 0.0 -2.338254300627866 2.1224343676820854" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" optimize_pressure_GPa=0.39451944363800906 optimize_config_type=optimize_last_converged optimize_energy=-11.84267179366303 optimize_stress="-0.002458237876328812 -0.0024582378763310375 -0.0024481211929734356 -1.2735746942420825e-14 -2.8606406600320355e-16 -1.00939497534938e-15" optimize_virial="_JSON [[0.14828945888301703, 9.449109675287587e-11, 1.171071814840829e-10], [9.451800067930454e-11, 0.1482894574392013, 2.2838735865422386e-09], [1.1711011338861765e-10, 2.283862955268844e-09, 0.1476791846364165]]" optimize_n_steps=10 E_per_atom_dist_to_nearby=0.04648946169009882 primitive_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" orig_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" supercell_n="2 2 1" MD_pressure_GPa=0.39451944363800906 MD_temperature_K=633.3333333333334 MD_time_fs=50.0 MD_step=50 md_energy=-23.313427898953165 _ConfigSet_loc=" / 0 / 1" vasp_rundir=run_iter_2/run_VASP_q8rbbkva REF_energy=-14.31691932 REF_stress="0.7312380362753076 0.7317293523947546 0.7842852214711334 -0.010173103357270011 -1.0504366236224635e-05 0.00011636056698100585" pbc="T T T" +Li 0.00546428 0.06195279 3.15102384 -0.69884983 0.57302741 -0.24933828 0.12706434 -0.71617000 0.61978186 0.01022722 -0.20300021 -0.01524648 +Cu 0.03750758 -0.02007737 0.01787642 1.99735127 -0.66786850 -0.50246337 -1.89688430 0.33249584 -1.58840633 -0.13569479 0.19833821 0.04123228 +Li -2.02471424 1.18800375 5.30169285 -0.14905825 0.60495012 0.19971413 -0.09272534 -0.40796256 0.44534769 -0.01846026 -0.05943079 0.05606154 +Cu -1.99841712 1.13914593 2.08914632 -0.43545711 -2.94211677 -0.46381411 -1.36771211 2.11464408 1.46615583 -0.11021677 0.07038918 -0.05491750 +Li 2.00605417 1.13136028 5.28774444 0.13685939 -1.00454817 0.34260902 0.33668127 0.15613295 0.66543854 0.02907336 0.13968297 0.08728520 +Cu 2.01662008 1.22917903 2.14925484 0.37793978 1.90967094 0.31007982 0.80178894 -1.60708696 -1.95560933 0.03461448 -0.15496697 -0.12911657 +Li -0.00680313 2.40124861 7.42743612 0.38641225 0.76286420 -0.24284362 -0.01397015 -0.64796613 0.18179570 0.04707060 -0.20050176 -0.05363662 +Cu -0.05352641 2.31667831 4.23962453 -1.61519750 0.76402079 0.60605640 2.10575735 0.77591279 0.16549604 0.14338616 0.20948938 0.06833815 +8 +Lattice="4.048951066923627 2.337662988423978 4.24379526671431 -4.048951066923627 2.337662988423978 4.24379526671431 0.0 -2.337662988423978 2.121897633357155" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" optimize_pressure_GPa=0.39451944363800906 optimize_config_type=optimize_last_converged optimize_energy=-11.84267179366303 optimize_stress="-0.002458237876328812 -0.0024582378763310375 -0.0024481211929734356 -1.2735746942420825e-14 -2.8606406600320355e-16 -1.00939497534938e-15" optimize_virial="_JSON [[0.14828945888301703, 9.449109675287587e-11, 1.171071814840829e-10], [9.451800067930454e-11, 0.1482894574392013, 2.2838735865422386e-09], [1.1711011338861765e-10, 2.283862955268844e-09, 0.1476791846364165]]" optimize_n_steps=10 E_per_atom_dist_to_nearby=0.10051056506612976 primitive_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" orig_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" supercell_n="2 2 1" MD_pressure_GPa=0.39451944363800906 MD_temperature_K=900.0 MD_time_fs=75.0 MD_step=75 md_energy=-22.881259071944918 _ConfigSet_loc=" / 0 / 2" vasp_rundir=run_iter_2/run_VASP_kzjxayl8 REF_energy=-14.26645541 REF_stress="0.7306878927214965 0.7301757975259053 0.78603078970855 -0.010615995520835404 -0.00048110388704531023 -0.00015349325836324176" pbc="T T T" +Li -0.07224857 -0.13750758 3.15973130 0.67008434 -0.51864361 -0.37559446 0.44189230 1.63976763 -0.05400443 0.17802739 0.38824372 0.04993750 +Cu 0.02461813 -0.02854504 -0.02447751 -2.91234769 0.77445702 -0.28244398 -0.83115786 1.03606874 0.69613860 0.04774883 -0.17234921 -0.07941999 +Li -2.05557724 1.12088139 5.25905971 0.31472803 -0.61170968 -0.62217128 0.08880699 0.64895912 1.07841242 0.12674550 0.15742719 0.06977994 +Cu -2.07166427 1.12324468 2.15116762 -1.73451419 2.22123714 2.74966823 1.61389693 0.71883512 -1.67303348 0.15227449 -0.05541820 0.03302789 +Li 2.12040221 1.14739994 5.30786743 -0.00300910 1.55265770 -0.36842104 -0.67264975 0.24601792 0.52200621 -0.27732409 0.08802574 -0.00824527 +Cu 2.05415767 1.24356117 2.07897878 0.36474662 -3.13444002 -1.69153199 -1.32930334 -4.03080817 2.00336288 -0.18212137 -0.37904649 0.10403921 +Li 0.03614142 2.24601321 7.42832245 -0.77874795 -0.63584370 0.16973034 -0.63154784 1.62542177 0.44423015 -0.12183717 0.31317183 -0.02818405 +Cu -0.01024787 2.36966929 4.28891073 4.07905994 0.35228515 0.42076417 1.32006258 -1.88426212 -3.01711235 0.07648643 -0.34005458 -0.14093523 +8 +Lattice="4.04293087864738 2.3341872311021143 4.237485374080589 -4.04293087864738 2.3341872311021143 4.237485374080589 0.0 -2.3341872311021143 2.1187426870402946" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" optimize_pressure_GPa=0.39451944363800906 optimize_config_type=optimize_last_converged optimize_energy=-11.84267179366303 optimize_stress="-0.002458237876328812 -0.0024582378763310375 -0.0024481211929734356 -1.2735746942420825e-14 -2.8606406600320355e-16 -1.00939497534938e-15" optimize_virial="_JSON [[0.14828945888301703, 9.449109675287587e-11, 1.171071814840829e-10], [9.451800067930454e-11, 0.1482894574392013, 2.2838735865422386e-09], [1.1711011338861765e-10, 2.283862955268844e-09, 0.1476791846364165]]" optimize_n_steps=10 E_per_atom_dist_to_nearby=0.2791197296999206 primitive_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" orig_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" supercell_n="2 2 1" MD_pressure_GPa=0.39451944363800906 MD_temperature_K=2233.3333333333335 MD_time_fs=175.0 MD_step=175 md_energy=-21.45238575487459 _ConfigSet_loc=" / 0 / 3" vasp_rundir=run_iter_2/run_VASP_v0nlcb6i REF_energy=-14.14582393 REF_stress="0.7314939881189908 0.7306275828787827 0.7835483874450505 -0.009085354605119451 -0.003082785022498813 -0.0022844513909911126" pbc="T T T" +Li 0.07592227 -0.08690575 2.95608794 0.31175701 -0.12208896 -0.52545590 -1.09910322 0.40307181 1.41617566 -0.23623335 0.33571777 0.19233835 +Cu -0.06412754 -0.05898656 0.03782606 -3.07827930 2.33689849 4.77948652 3.20959157 0.16263296 -1.23136743 0.41630549 -0.26607272 -0.02227739 +Li -2.01896829 1.03283021 5.19981520 -0.66132317 -0.44514755 -0.26476225 -1.18494415 1.06806212 2.87380383 0.13880704 0.57429490 0.27809586 +Cu -2.16196754 1.23391973 2.20954800 0.87284482 4.85975243 -3.97576751 4.69201661 -2.36309952 -4.94961907 0.61885836 -0.41612295 -0.21208812 +Li 2.12609967 1.07640911 5.50764836 1.45120911 2.78928613 0.84402364 -0.48107943 0.48801012 -1.61956855 -0.32067435 0.31960278 -0.18753080 +Cu 2.07714535 1.22995863 2.01153574 -2.34868505 -5.56492799 0.38253471 -1.76011380 -0.36596010 1.93342800 0.04866115 -0.28289314 0.01583996 +Li 0.06681531 2.31575489 7.40253950 0.00108121 1.06352606 0.36894109 -1.04934174 1.14841665 0.73403648 -0.40935989 0.01466586 -0.15470928 +Cu 0.12166098 2.29955393 4.22931231 3.45139538 -4.91729862 -1.60900030 -2.32702586 -0.54113404 0.84311108 -0.25636446 -0.27919248 0.09033141 +8 +Lattice="4.04103065281338 2.3330901352053335 4.235493705308423 -4.04103065281338 2.3330901352053335 4.235493705308423 0.0 -2.3330901352053335 2.1177468526542116" Properties=species:S:1:pos:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_bulk_MD buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" optimize_pressure_GPa=0.39451944363800906 optimize_config_type=optimize_last_converged optimize_energy=-11.84267179366303 optimize_stress="-0.002458237876328812 -0.0024582378763310375 -0.0024481211929734356 -1.2735746942420825e-14 -2.8606406600320355e-16 -1.00939497534938e-15" optimize_virial="_JSON [[0.14828945888301703, 9.449109675287587e-11, 1.171071814840829e-10], [9.451800067930454e-11, 0.1482894574392013, 2.2838735865422386e-09], [1.1711011338861765e-10, 2.283862955268844e-09, 0.1476791846364165]]" optimize_n_steps=10 E_per_atom_dist_to_nearby=0.3345859984942994 primitive_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" orig_cell="_JSON [[2.02527787937598, 1.1692947288415163, 2.1227385898756546], [-2.02527787937598, 1.1692947288415163, 2.1227385898756546], [0.0, -2.3385894576830326, 2.1227385898756546]]" supercell_n="2 2 1" MD_pressure_GPa=0.39451944363800906 MD_temperature_K=2500.0 MD_time_fs=200.0 MD_step=200 md_energy=-21.00865560451956 _ConfigSet_loc=" / 0 / 4" vasp_rundir=run_iter_2/run_VASP_uljtsrzg REF_energy=-13.35962278 REF_stress="0.7349020978361789 0.716776533736074 0.7707638105051047 -0.014670135773335586 -0.004465298361692334 0.0024662169006229957" pbc="T T T" +Li -0.08197009 0.12274598 3.09605536 0.08381644 -0.08317175 1.21540219 2.39014097 -2.38331733 1.79470066 0.50312617 -0.24283718 0.24239832 +Cu -0.07776011 -0.01287063 0.10184095 2.26992437 0.35597958 -1.48784198 2.13833048 -0.19787618 -1.53515859 0.41020776 -0.17177755 0.02585772 +Li -1.99792696 1.38248077 5.40661720 1.23952447 -0.55156754 -1.98491149 0.99230267 -3.15691026 -3.25419694 0.10238223 -0.89203316 -0.23359730 +Cu -1.98978032 1.34657258 1.99406737 5.02730573 1.15962329 -1.68353900 -1.88796842 -2.15937914 7.66776620 -0.57361089 0.72481059 0.94508867 +Li 2.32694584 1.50217495 6.06672946 -0.29107864 0.28605038 2.87585539 -0.22184132 1.36544861 -2.48998136 -1.00820314 -0.87065227 -1.35088717 +Cu 1.89058307 1.07998746 2.11120978 -6.74227598 0.77831043 3.81998810 -1.18635327 4.69229580 -1.73979951 -0.23455124 1.30543951 0.20173917 +Li -0.22836182 2.43791818 7.37920481 -1.66832983 -1.72169252 -1.25103453 -1.03267011 -1.44494546 -0.89866016 0.47504163 -0.31116537 0.06038301 +Cu 0.17491652 2.16739929 4.17965157 0.08111343 -0.22353188 -1.50391867 -1.19194100 3.28468396 0.45532971 0.32560748 0.45821543 0.10901757 +4 +Lattice="2.982552470828796 1.7219774719050913 3.2917088812473883 -2.982552470828652 1.7219774719050926 3.2917088812472546 7.680896539808194e-14 -3.4439549438102905 3.2917088812473767" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_vacancy_optimize_last_unconverged_MD buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" optimize_pressure_GPa=0.006910111000525614 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[1.4054326473553391, -2.270406085358445e-13, -1.7828175020148517e-12], [-2.2670754162845697e-13, 1.4054326473587682, 1.0219707025083125e-12], [-1.8009066460322742e-12, 1.0241217596185237e-12, 0.9360567951280887]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.10369394160472645 primitive_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" orig_cell="_JSON [[2.8203303500759214, 1.6283184868200045, 3.66632285997942], [-2.8203303500759214, 1.6283184868200045, 3.66632285997942], [0.0, -3.256636973640009, 3.66632285997942]]" supercell_n="1 1 1" vacancy_Z=3 vacancy_pos="_JSON [[-2.220446049250313e-16, -1.1102230246251565e-16, 2.795675471961571]]" optimize_energy=-7.94668157996966 optimize_stress="-0.013874820797069375 -0.013874820797069686 -0.009241012233994247 -2.467644144577008e-16 5.14569876630686e-16 -1.81999202058071e-17" MD_pressure_GPa=0.006910111000525614 MD_temperature_K=316.6666666666667 MD_time_fs=50.0 MD_step=50 md_energy=-8.153203045513562 _ConfigSet_loc=" / 0 / 5" vasp_rundir=run_iter_2/run_VASP_6qxnh_zx REF_energy=-6.78899853 REF_stress="0.001887015851280109 -0.0009898052745321898 0.011737420291784102 -0.002424468269959167 0.0007806186682311624 -0.0001314458576326269" pbc="T T T" +Li -1.41775733 -0.60955341 7.30740307 0.08579440 -0.01473186 -0.04563145 0.62450440 -0.08667569 1.06146788 0.02552394 0.42398323 0.74589152 -0.25819242 -0.06964064 0.09639769 +Li 1.24917581 -1.16998270 7.18788827 -0.03013904 0.08166606 -0.04563145 0.02637891 -0.52859483 -0.39814145 0.13908947 -0.44651236 -0.51722882 0.36296597 0.17695187 -0.02251535 +Li 0.23669306 1.82733458 6.73104963 -0.05565537 -0.06693420 -0.04563145 -0.49388283 0.90500162 -0.90428030 -0.44375947 0.51242141 -0.52656300 0.03284350 0.11734752 0.25784738 +Li -0.06811154 -0.04779848 4.74814293 0.00000000 -0.00000000 0.13689434 -0.15700048 -0.28973111 0.24095388 0.27914606 -0.48989228 0.29790030 -0.13761706 -0.22465875 -0.33172972 9 -Lattice="5.2523053269944135 8.071751138076153e-18 -7.156627907977484e-44 -2.6261526634972068 4.548629841609491 -6.33064325532311e-44 -1.487696750910254e-45 -1.6599045821281302e-45 5.338382974490028" Properties=species:S:1:pos:R:3:minim_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_interstitial_minim_last_unconverged_MD buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="191 P6/mmm -P 6 2 @ 0.01" minim_pressure_GPa=0.039818767855282905 minim_config_type=minim_last_unconverged minim_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" orig_cell="_JSON [[2.815684775134276, 0.0, 0.0], [-1.407842387567138, 2.4384545443153574, 0.0], [0.0, 0.0, 2.962720500038449]]" supercell_n="2 2 2" interstitial=8 minim_energy=-18.79098133363125 minim_stress="0.07437986550214885 0.07437986550214902 0.05065150046083281 1.581683389658429e-31 -2.739555992376141e-31 1.2647449895332e-17" MD_pressure_GPa=0.039818767855282905 MD_temperature_K=316.6666666666667 MD_time_fs=50.0 md_energy=-69.2655111598053 vasp_rundir=run_iter_2/run_VASP_z4xc2umm REF_energy=218.46279612 REF_stress="-0.09366778798399003 -1.378006435325211 -0.5347717019876265 -0.5599100303760968 -0.18772490036698955 -0.4351135655080956" pbc="T T T" -Li 0.37023249 0.04442373 -1.40834732 -0.34875437 -0.20135343 -0.82550860 1.27133237 0.26573948 -1.85939394 -2.01121268 1.32575971 5.37629145 -4.71638376 -8.24221228 -20.07052778 -Li 0.49964570 0.29777131 4.54322132 -0.34875437 -0.20135343 0.82550860 3.44429817 0.45448776 2.92154973 -4.73574590 -4.59811874 -5.22343633 3.59727719 6.59885408 20.02913215 -Li -1.36281006 2.21483251 -1.35116973 -0.00000000 0.00000000 -0.95732056 -0.56717296 -0.16832857 2.60922908 0.88014022 1.36145209 0.83532749 1007.14142359 2705.76456948 1007.26184861 -Li -1.38538656 2.15414433 3.96462391 -0.00000000 0.00000000 0.95732056 -0.88591765 -1.17384476 -2.88398310 -0.53742452 -2.93358551 -1.09861541 -1005.96485724 -2705.51573487 -1007.00158275 -Li 2.79385671 -0.18610217 -1.85204538 0.34875437 -0.20135343 -0.82550860 -0.57593291 -0.71860296 1.88175964 1.15376558 -0.99554395 6.38868630 -3.82068365 13.88586243 -26.19870973 -Li 2.83969786 -0.28594269 4.26625733 0.34875437 -0.20135343 0.82550860 -1.61515755 1.51466172 -3.25901653 0.22117385 2.88407023 -4.51279893 -6.24923012 32.87007605 47.95664203 -Li 1.32431644 2.22834137 -1.78035469 0.00000000 0.40270686 -0.82550860 1.09021370 -1.23340372 1.39939217 1.35572364 0.43361524 6.54176647 1.97029295 -2.94906966 -11.83722806 -Li 1.20713612 2.46064094 4.35495911 -0.00000000 0.40270686 0.82550860 1.52923354 -2.62861932 -1.67296770 4.40297186 -4.49004772 -6.91833891 -0.16210830 1.84178880 11.77382119 -Li 0.27869295 3.95967521 3.94340862 0.00000000 0.00000000 0.00000000 -3.69089671 3.68791037 0.86343065 -0.72939205 7.01239865 -1.38888213 8.20426933 -44.25413403 -21.91339567 +Lattice="4.3475166959958536 -1.1568482587795156e-15 -1.9094890040236154e-14 -2.1737583479979268 3.7650599021094986 -6.27532744410577e-14 -4.8382631328897055e-14 -1.0039207754378375e-13 7.300404547839425" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_interstitial_optimize_last_converged_MD buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="189 P-62m P -6 -2 @ 0.01" optimize_pressure_GPa=0.5690117561888044 optimize_config_type=optimize_last_converged optimize_virial="_JSON [[0.4259748214046084, -3.3898439610879905e-10, -5.751733647555923e-11], [-3.390316916096481e-10, 0.4259748213751351, 3.931994172894847e-11], [-5.761252760862006e-11, 3.933076912784632e-11, 0.42338051402163224]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.9893930717094888 primitive_cell="_JSON [[4.365610116391412, 0.0, 0.0], [-2.182805058195706, 3.7807292638133028, 0.0], [0.0, 0.0, 3.482981382631248]]" orig_cell="_JSON [[4.365610116391412, 0.0, 0.0], [-2.182805058195706, 3.7807292638133028, 0.0], [0.0, 0.0, 3.482981382631248]]" supercell_n="1 1 2" interstitial=8 optimize_energy=-69.2144840691185 optimize_stress="-0.0035602850428811867 -0.003560285042881007 -0.003538601898112956 -1.1691156493804175e-16 -3.9137424288454084e-17 -1.4215797963040429e-18" MD_pressure_GPa=1.6801724267746545e-09 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 MD_step=150 md_energy=-68.13012210180538 _ConfigSet_loc=" / 0 / 6" vasp_rundir=run_iter_2/run_VASP_tu5fntxc REF_energy=-11.71067851 REF_stress="0.9231272285645377 0.9229466535353903 1.0820514992250723 -0.0062391370902720395 -0.0007626443640089347 0.0014425647022897816" pbc="T T T" +Li -0.01006399 0.01811028 1.78396459 0.00000000 0.00000000 0.00000000 -1.09378965 0.32586029 -0.18455989 0.90643928 -1.08697385 3.65873436 0.01441835 0.00611663 0.06642272 +Cu 1.04437839 1.72177662 -0.07798682 0.00021713 0.00027771 0.00024307 -2.07364132 1.46879503 -0.39911650 -8.08253829 6.19087745 4.08808698 -0.69167712 -0.68727232 1.64255848 +Cu 2.30002549 0.01776599 -0.08652525 -0.00034907 0.00004918 0.00024307 -0.01958531 -1.65041378 0.33882028 0.29091818 -3.18509432 0.61052050 1.19249546 0.58814314 1.85526187 +Cu -1.21406623 2.03386497 -0.02788754 0.00013194 -0.00032689 0.00024307 -2.35716451 4.25346895 -0.03226091 6.33484633 -1.07461272 2.77003719 -0.27839765 0.30858944 1.58630975 +Li 0.00835511 0.03420013 5.48259741 0.00000000 0.00000000 0.00000000 -0.51128862 -0.60151719 -0.52125784 -1.04135847 -2.92801780 0.45639915 -0.04799431 -0.11294892 -0.13299448 +Cu 1.02113273 1.72365605 3.72502570 0.00021713 0.00027771 -0.00024307 1.32564324 -0.41213436 2.06661332 0.73520906 3.18775287 -3.19741935 -0.58869866 -0.53381736 -0.28470361 +Cu 2.36942366 0.02455279 3.65605026 -0.00034907 0.00004918 -0.00024307 1.82104826 -0.95330336 -1.42391658 -2.37340102 -4.05122589 -1.68231975 0.61453465 -0.60605896 -0.42754169 +Cu -1.17386356 2.00250919 3.73480142 0.00013194 -0.00032689 -0.00024307 2.57806641 -0.91232484 1.43838741 3.34833375 2.34694590 -1.31330904 -0.06997690 1.15305942 -0.32239260 +Li 0.00616083 2.51261519 5.75755257 0.00000000 0.00000000 0.00000000 0.33071151 -1.51843074 -1.28270930 -0.11844881 0.60034837 -5.39073002 -0.14470383 -0.11581107 -3.98292044 +9 +Lattice="4.344790674925901 -1.156122880834199e-15 -1.9082916981541277e-14 -2.1723953374629503 3.7626990986116677 -6.271392628892932e-14 -4.835229399343752e-14 -1.0032912875306546e-13 7.2958269790781785" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_interstitial_optimize_last_converged_MD buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="189 P-62m P -6 -2 @ 0.01" optimize_pressure_GPa=0.5690117561888044 optimize_config_type=optimize_last_converged optimize_virial="_JSON [[0.4259748214046084, -3.3898439610879905e-10, -5.751733647555923e-11], [-3.390316916096481e-10, 0.4259748213751351, 3.931994172894847e-11], [-5.761252760862006e-11, 3.933076912784632e-11, 0.42338051402163224]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[4.365610116391412, 0.0, 0.0], [-2.182805058195706, 3.7807292638133028, 0.0], [0.0, 0.0, 3.482981382631248]]" orig_cell="_JSON [[4.365610116391412, 0.0, 0.0], [-2.182805058195706, 3.7807292638133028, 0.0], [0.0, 0.0, 3.482981382631248]]" supercell_n="1 1 2" interstitial=8 optimize_energy=-69.2144840691185 optimize_stress="-0.0035602850428811867 -0.003560285042881007 -0.003538601898112956 -1.1691156493804175e-16 -3.9137424288454084e-17 -1.4215797963040429e-18" MD_pressure_GPa=1.6801724267746545e-09 MD_temperature_K=1250.0 MD_time_fs=200.0 MD_step=200 md_energy=-77.03465974719079 _ConfigSet_loc=" / 0 / 7" vasp_rundir=run_iter_2/run_VASP_evd0bocw REF_energy=0.8064739 REF_stress="0.7740679635998844 0.7140406335343775 1.135116573753215 -0.02322237479125248 -0.008804709541296534 -0.15444167184042837" pbc="T T T" +Li -0.04498914 -0.01312042 1.93201853 0.00000000 0.00000000 0.00000000 -1.79121450 -0.20962143 -0.09012708 0.70683467 0.70756899 -1.49093897 0.25774063 0.07868979 -0.35240736 +Cu 0.97465096 1.86948433 -0.03217596 0.00021713 0.00027771 0.00024307 0.32429011 1.75203946 -0.91574876 -0.24212423 -2.61870441 1.70293256 -0.38938217 -1.29689265 0.32753278 +Cu 2.20654020 -0.01532892 -0.33441722 -0.00034907 0.00004918 0.00024307 1.23100563 0.84527755 3.31705514 -1.67648436 7.57249976 2.54856800 0.92035020 1.97153975 -1.01488202 +Cu -1.24545709 2.11266937 0.09493633 0.00013194 -0.00032689 0.00024307 -0.35933575 3.32303390 -1.04930311 1.63086745 -1.04800773 -3.31885420 -0.53420444 -0.81121185 0.43975891 +Li 0.02203647 0.01257466 5.43455535 0.00000000 0.00000000 0.00000000 -0.39756760 0.68516885 -0.60930815 0.83018747 -1.22828947 1.14294799 0.32017868 -0.21022444 0.59490246 +Cu 1.13151437 1.76516117 3.69239173 0.00021713 0.00027771 -0.00024307 2.46388629 -1.08020400 -0.47523952 3.69522821 -1.16453120 -0.29968982 -2.06708719 0.26049524 -1.45504901 +Cu 2.41415142 0.00102166 3.55851011 -0.00034907 0.00004918 -0.00024307 4.24489521 -0.42119909 -0.35886207 0.95813807 4.22917786 4.57713104 -2.44659345 -7.11568597 -3.79990641 +Cu -0.96928415 1.92458837 4.10390919 0.00013194 -0.00032689 -0.00024307 -3.16686546 -3.42256246 -0.50997485 -9.28545644 -8.25966350 -5.03075534 23.84525122 29.06858219 0.44640698 +Li -1.50915635 1.29854475 4.12458384 0.00000000 0.00000000 0.00000000 -2.54909394 -1.47193279 0.69150840 3.38280917 1.80994971 0.16865874 -19.90625349 -21.94529206 4.81364367 +12 +Lattice="4.5317773311343 2.2725374025850065 4.456149814589201 4.5457567183478345 -2.370158354649804 4.488319152134593 8.185788853198027 0.046633655672663615 -8.148556377722038" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_optimize_last_unconverged_MD buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="13 P2/c -P 2yc @ 0.01" optimize_pressure_GPa=0.2061684106822127 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-151.99481019449058, 23.39515897978327, -191.78204897227812], [23.395158979783805, -529.0314848462214, 0.8409166975001252], [-191.782048972278, 0.8409166975000559, -287.54804050529714]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[5.557956031173636, 0.0, 0.0], [0.0, 2.5431425628311377, 0.0], [-0.922207536985165, 0.0, 4.603653570669818]]" transformation="_JSON [[1, 1, 1], [1, -1, 1], [1, 0, 0]]" optimize_energy=204.73498932639188 optimize_stress="0.3982421220185156 1.3861172027530329 0.7534056043529725 -0.002203288715085584 0.5024888024140399 -0.061297736055247326" MD_pressure_GPa=6.545352989569367e-14 MD_temperature_K=983.3333333333334 MD_time_fs=150.0 MD_step=150 md_energy=72.71592077245722 _ConfigSet_loc=" / 0 / 8" vasp_rundir=run_iter_2/run_VASP_hipjig4t REF_energy=628.31358908 REF_stress="-0.5770576751072263 -2.1646760832387253 -1.3469183350974536 -2.396820395720507 -1.8256974767672258 -1.9326059591819007" pbc="T T T" +Cu 4.40965180 0.29797098 1.42067596 12.32810133 -5.73079312 15.58486753 2.99576290 -2.83682991 0.82227162 -3.40738146 -1.01439534 -0.52536738 -0.52492758 0.62414456 -0.73836543 +Cu 6.64546796 0.87263124 0.20282489 2.55759445 0.76707646 0.16247310 -0.15367315 -0.81630565 -0.15481793 -1.81426640 1.13954992 1.05661372 -0.10717713 1.55545914 -0.51547883 +Cu 5.66438842 1.76086926 2.60929266 -12.32810133 5.73079312 -15.58486753 2.41871215 0.70878450 -3.81203865 -0.27995470 0.37543977 -0.85500609 4.23404117 -5.14564768 3.16912933 +Cu 3.20616993 0.93407125 3.47483204 -2.55759445 -0.76707646 -0.16247310 -0.41865601 1.86767251 1.25879415 -1.37121796 1.93940575 -0.49240770 0.47209399 1.42098666 -1.41346453 +Cu 7.67088586 -0.61274057 4.97055750 0.12038720 -4.34309278 -15.62770584 -2.44610627 -1.85361362 -3.56591808 -1.82826923 -3.75459116 -3.14130695 6.41435843 -11.88811972 11.10060599 +Cu 7.17066168 0.91953008 4.28988736 -0.12038720 4.34309278 15.62770584 2.32488823 -0.74367089 -1.39057308 2.46934518 -1.63490947 2.40091605 -1882.72065924 -2673.40990865 -2343.57992703 +Cu 9.06673613 0.36348034 6.01520640 12.32810133 -5.73079312 15.58486753 1.42047499 -3.01598772 -3.83140427 -0.79041043 -1.33629936 -1.38701344 -3.36370068 4.64340768 -2.35424120 +Cu 6.62039382 -1.13895118 1.03866507 2.55759445 0.76707646 0.16247310 -3.70927333 -0.75897567 0.98163140 1.53499299 -0.66904783 -1.65866891 1.95242432 -2.05640088 -1.46919157 +Cu 5.91041565 -0.48203616 2.92044802 -12.32810133 5.73079312 -15.58486753 6.51511817 -3.67398627 -2.19577262 5.52017450 -0.71910924 1.74766074 -4.13268651 3.78591229 -1.58129853 +Cu 2.81276747 -0.55990168 4.90119868 -2.55759445 -0.76707646 -0.16247310 -9.63780341 8.17383603 15.44549315 -2.81370741 2.84602820 6.19963195 -0.21962374 -1.30565017 0.97268983 +Cu 2.88679747 -0.99942614 0.14230489 0.12038720 -4.34309278 -15.62770584 0.46543631 -0.41387859 1.41843005 2.79864750 -1.82696703 0.80945698 1882.84616922 2676.64192202 2343.17334791 +Cu 2.28035056 0.53935441 -0.56727041 -0.12038720 4.34309278 15.62770584 0.22511940 3.36295527 -4.97609573 -0.01795256 4.65489579 -4.15450897 -4.85031225 5.13389476 -6.76380596 +12 +Lattice="4.480174623674461 2.2466603406271157 4.405408266962917 4.493994829583147 -2.343169696719014 4.4372112968119595 8.092578433388221 0.0461026448317455 -8.055769918844028" Properties=species:S:1:pos:R:3:optimize_forces:R:3:momenta:R:3:md_forces:R:3:REF_forces:R:3 config_type=supercell_surface_optimize_last_unconverged_MD buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="13 P2/c -P 2yc @ 0.01" optimize_pressure_GPa=0.2061684106822127 optimize_config_type=optimize_last_unconverged optimize_virial="_JSON [[-151.99481019449058, 23.39515897978327, -191.78204897227812], [23.395158979783805, -529.0314848462214, 0.8409166975001252], [-191.782048972278, 0.8409166975000559, -287.54804050529714]]" optimize_n_steps=20 E_per_atom_dist_to_nearby=0.0 primitive_cell="_JSON [[5.557956031173636, 0.0, 0.0], [0.0, 2.5431425628311377, 0.0], [-0.922207536985165, 0.0, 4.603653570669818]]" transformation="_JSON [[1, 1, 1], [1, -1, 1], [1, 0, 0]]" optimize_energy=204.73498932639188 optimize_stress="0.3982421220185156 1.3861172027530329 0.7534056043529725 -0.002203288715085584 0.5024888024140399 -0.061297736055247326" MD_pressure_GPa=6.545352989569367e-14 MD_temperature_K=1250.0 MD_time_fs=200.0 MD_step=200 md_energy=64.09398081325043 _ConfigSet_loc=" / 0 / 9" vasp_rundir=run_iter_2/run_VASP_ztt3txtk REF_energy=1157.9914168 REF_stress="-1.5061692732571923 -2.268870091379129 -3.5644287273636897 -3.5608456051501514 -3.3589439290300254 -2.594632107210686" pbc="T T T" +Cu 4.37229582 0.15719207 1.41999127 12.32810133 -5.73079312 15.58486753 -1.74317402 -1.06892924 1.04490899 1.88108701 -0.68708150 0.98467080 0.21463635 0.75327492 -0.13403099 +Cu 6.39533440 0.92418653 0.20262263 2.55759445 0.76707646 0.16247310 -3.70250111 0.10886291 -2.45729362 0.62421713 -0.25720301 -1.74833316 -0.49921798 1.56907865 -0.24070255 +Cu 5.58023037 1.72799772 2.65710302 -12.32810133 5.73079312 -15.58486753 0.33869135 0.16902036 0.71402901 1.67127231 -0.95986333 -0.12539008 1.96929176 -10.89034837 1.57612337 +Cu 3.07057321 1.17023251 3.21668110 -2.55759445 -0.76707646 -0.16247310 0.94667643 -2.02358419 -2.45752766 -2.18916132 0.17741290 0.73967603 0.21027331 -0.41773848 0.19653545 +Cu 7.58965472 -0.75100183 4.75598653 0.12038720 -4.34309278 -15.62770584 1.61626937 -1.64952497 -4.69433386 -1.63404213 -0.91974342 -1.40997334 10.59251434 -7.31064486 12.28960915 +Cu 7.12430131 0.90640303 4.19264205 -0.12038720 4.34309278 15.62770584 0.60178176 -0.02658674 -2.44021674 -0.43070949 3.10806158 -0.94729465 -3613.43026749 -4043.65030764 -4951.37548807 +Cu 8.92602179 0.19093195 5.99834437 12.32810133 -5.73079312 15.58486753 0.62899822 -0.41547066 -1.19553718 1.15241371 1.45647545 -1.46987775 -5.53972835 5.47209914 -5.54061378 +Cu 6.62717687 -1.21561412 0.80648351 2.55759445 0.76707646 0.16247310 -1.15727001 1.34630358 -0.42125491 -2.17930014 0.23807980 1.74731058 0.39254330 -1.89679611 -0.98168239 +Cu 5.92808605 -0.59428126 2.89019336 -12.32810133 5.73079312 -15.58486753 3.18935523 -1.05337641 -3.71606063 0.23561491 2.73153216 -2.04303201 -7.90407983 11.85673594 -8.64513906 +Cu 2.98157136 -0.11186213 5.47180636 -2.55759445 -0.76707646 -0.16247310 2.40297185 2.03235399 18.92997168 1.87542117 -5.28469615 13.77014559 0.10882205 0.30497785 -0.85104152 +Cu 2.85828009 -1.10003467 0.08063268 0.12038720 -4.34309278 -15.62770584 -1.28634891 1.99247711 -3.47484815 -1.85214069 2.60106344 -7.14657391 3613.94432435 4051.07202796 4951.54952123 +Cu 2.15847690 0.56912562 -0.63162322 -0.12038720 4.34309278 15.62770584 -1.83545015 0.58845425 0.16816307 0.84532754 -2.20403792 -2.35132809 -0.05911183 -6.86235899 2.15690915 diff --git a/tests/assets/cli_rss/run_iter_2/cli_rss_test_energies b/tests/assets/cli_rss/run_iter_2/cli_rss_test_energies index b954097f..d22763c2 100644 --- a/tests/assets/cli_rss/run_iter_2/cli_rss_test_energies +++ b/tests/assets/cli_rss/run_iter_2/cli_rss_test_energies @@ -1,30 +1,30 @@ --8.749039897143676 --9.66733090092283 --4.732229576574968 --8.44935133008894 --10.892476605571476 --11.041292312506396 --12.192490843304267 --2616.0429557325247 --3015.0012423157023 --31.928810416178933 --20.12731225793342 --64.28778456382761 -68.81944851380851 --36.602453357153024 --81.56344425589226 -0.7987820920601729 --13.295246068503646 --50.60002300717177 --15.818082633053073 --21.174656428095034 --13.969721551280374 --13.267485441191427 --31.026883892507502 --32.18515229224246 --15.989225361566652 --24.822112228937307 --36.80970366944933 --1.079514377470554 --3.216851869232624 --25.10238621835171 +-14.34994513455185 +-14.390010768177474 +-14.527916154600694 +-13.658846730580697 +-14.353457379585029 +-6.685501277146269 +-10.20483136915988 +-99.14794227107457 +5175.854473584192 +6784.439208318476 +17.8082040011205 +-121.37944250510824 +-12.586180597730035 +-34.696761624237666 +-40.20509362867415 +-15.013360267927046 +-20.895221778423835 +-31.582419369711392 +-1.4269143760690586 +13.283898701514037 +-18.951740338975927 +-18.738776205036476 +-19.948506369362587 +-27.55444787223385 +-37.23438770951067 +-37.733517092711224 +-32.5038462679593 +-18.166434930792995 +-22.337401513851354 +-18.149282478051504 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.narrow_even.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.narrow_even.xyz index 5769fa7c..ecd90e65 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.narrow_even.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.narrow_even.xyz @@ -1,70 +1,70 @@ -4 -Lattice="3.35712 0.0 0.0 0.0 4.03316 0.0 -1.6785617394759305 -2.0165805235919256 3.5604889797241692" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=80 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="72 Ibam -I 2 2c @ 0.01" pbc="T T T" -Cu 0.58064672 2.01657942 2.56657243 -Cu 1.09791154 0.00000006 0.99391655 -Cu 2.25920749 2.01658006 0.99391655 -Cu -0.58064923 -0.00000058 2.56657243 6 -Lattice="3.47503 0.0 0.0 -0.2359629073140794 4.4822332759431305 0.0 -1.3800134819881131 -0.4004726149763309 4.555735110230298" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=81 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 2.96523512 0.66351206 1.42001580 -Cu 2.96516223 2.91083585 0.93076037 -Cu 1.22768129 1.57998015 0.22369981 -Cu 1.82109191 0.11221896 3.33753336 -Cu -0.15237533 3.42682962 4.29021411 -Cu 0.80741002 2.07468666 2.69632777 +Lattice="3.92965 0.0 0.0 -1.2781682233636162 4.121662296062536 0.0 -0.25702293894549055 -2.147547046377563 4.497074350958725" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=80 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Cu 3.31692736 -1.40129950 4.06107040 +Cu -0.49535951 0.89411315 3.97601049 +Cu 0.90748569 -0.61935181 1.97453268 +Cu 1.66751586 1.87869630 0.17574612 +Cu 0.94106539 1.65009396 2.34655271 +Cu 2.87553233 0.55979832 1.74743313 8 -Lattice="4.85302 0.0 0.0 -2.426509999999999 4.202838605073957 0.0 0.0 0.0 5.03717" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="173 P6_3 P 6c @ 0.01" pbc="T T T" -Cu 3.68601137 0.92997134 0.06008991 -Cu 2.20463551 2.72719381 0.06008991 -Cu 1.38888312 0.54567345 0.06008991 -Cu -1.25950137 3.27286726 2.57867491 -Cu 0.22187449 1.47564479 2.57867491 -Cu 1.03762688 3.65716516 2.57867491 -Cu -0.00000024 2.80189254 4.44610948 -Cu 2.42651024 1.40094606 1.92752448 -8 -Lattice="2.97357 0.0 0.0 -1.1498275505531257 4.662811041001875 0.0 -1.0741655446906984 -1.9082766265394577 7.430580776144118" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=83 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 0.35727317 -1.50917458 7.38139182 -Cu -0.05400951 1.56440498 1.26441140 -Cu -0.84272477 1.23237785 6.06275575 -Cu 0.57930998 2.04473737 3.42331240 -Cu 1.99819598 0.31522943 3.95774355 -Cu 0.48461416 -1.01306506 5.13914273 -Cu -1.25534923 3.31420886 0.37838152 -Cu 0.23142599 3.85496111 2.04779524 +Lattice="4.94494 0.0 0.0 2.472470542853687 4.345433187016089 0.0 2.472470542853687 -2.8681855392121735e-08 4.345433187016089" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=81 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="80 I4_1 I 4bw @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Cu 2.35344754 0.79815176 3.28797941 +Cu 7.29838760 3.54728139 1.05745378 +Cu 6.06215184 1.11526281 1.37456481 +Cu 6.06215280 3.23017035 2.97086838 +Cu 4.90567922 0.86628989 3.58892629 +Cu 4.90567919 3.47914327 0.75650689 +Cu 3.66944400 1.41620969 1.30642668 +Cu 3.66944441 2.92922347 3.03900651 6 -Lattice="3.03546 0.0 0.0 -0.35536849296641326 3.771384239547434 0.0 -0.005080174089590449 -1.6847139302617065 5.767924488922629" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=84 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 2.10470260 2.76881433 0.24163624 -Cu 0.48007386 -0.68585248 5.61020752 -Cu 0.30201509 3.26142998 2.13161609 -Cu 2.06119222 1.30904404 2.02650028 -Cu 0.45114488 1.69110332 3.80803508 -Cu 1.96916374 -0.03005069 3.98463739 +Lattice="2.90126 0.0 0.0 0.9135844467374602 3.1919108172189596 0.0 1.3151950231630065 0.02647056007623839 8.081842648833032" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=82 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Cu 1.33381303 0.56070870 3.01865309 +Cu 2.24737711 1.30237334 5.60436187 +Cu 4.09969209 2.86403431 6.92761328 +Cu 1.33386157 1.52657296 0.05694790 +Cu 2.78446755 1.87221963 1.80801811 +Cu 0.79675721 2.44400391 4.23238987 8 -Lattice="2.67089 0.0 0.0 -1.2048918034126304 5.967995649308825 0.0 -0.269088010558437 -2.600060610795416 5.529659674190074" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=85 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 1.99618085 3.38990099 3.43464194 -Cu 0.53698207 0.80357223 5.11208853 -Cu 1.99852600 0.97070360 0.81469250 -Cu 1.87268312 -0.82823331 4.19315641 -Cu 2.01075569 -1.07712678 1.91084247 -Cu 0.66295703 2.60213954 1.73408192 -Cu 2.14130238 5.21280878 0.06614192 -Cu 0.67534549 0.56739132 2.80653453 +Lattice="4.31968 0.0 0.0 -1.8356165260029471 4.373522528107621 0.0 -0.14773576439507544 -0.4438802521039215 5.388008632520068" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=83 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Cu 2.35457025 2.56666263 2.70951963 +Cu 1.49812164 -0.37843037 1.93466364 +Cu 0.84700027 1.70373443 1.20201839 +Cu -0.53122887 3.67117585 5.02626905 +Cu 3.63472320 0.38877922 2.30382305 +Cu 2.01272360 2.20457310 4.95530305 +Cu 1.77874024 4.90948319 -0.17792228 +Cu 0.19473251 2.20263055 3.41130398 +6 +Lattice="2.77 0.0 0.0 -0.3167798367778622 4.914460972539206 0.0 -0.6048113725098513 -2.344552355343534 5.642406814191603" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=84 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Cu 0.33912155 -0.69916118 4.25902295 +Cu 2.53129924 2.86448416 0.86538440 +Cu 1.46835008 1.30004630 4.39319769 +Cu 1.40732446 3.01883275 2.86609552 +Cu -0.21865607 0.67087098 1.94945043 +Cu 0.08172365 2.49968368 5.78975601 8 -Lattice="3.46439 0.0 0.0 0.0 4.81533 0.0 0.0 -2.2614140564116796 5.374470653474971" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=86 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="14 P2_1/c -P 2ybc @ 0.01" pbc="T T T" -Cu 3.19878665 3.36158050 2.00310767 -Cu 1.46659165 -0.80766455 3.37136298 -Cu 2.60033164 0.76330674 2.13173864 -Cu 0.86813664 1.79060920 3.24273201 -Cu 0.86813456 0.32302215 0.68411529 -Cu 2.60032956 2.23089379 4.69035536 -Cu 3.19878838 -0.36738191 4.81899439 -Cu 1.46659338 2.92129786 0.55547626 +Lattice="3.02183 0.0 0.0 -0.09634275776441885 4.438484504189054 0.0 -0.6156196281513158 -1.8659743960032802 7.247391500932941" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=85 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Cu 1.46053596 -0.37360589 -0.47333149 +Cu -0.00710471 -0.20359937 3.33562208 +Cu 1.29780512 0.68471884 5.00833816 +Cu 1.83747556 2.91670317 4.87958535 +Cu 1.40993498 1.54984161 2.88022282 +Cu 2.95042370 0.41889569 1.12244701 +Cu 2.80875172 -0.16658137 6.51904315 +Cu 2.30413232 2.62516502 1.05431573 +6 +Lattice="2.28969 0.0 0.0 0.0 5.0092 0.0 -0.038820266095022045 0.0 6.3373211012651325" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=86 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="10 P2/m -P 2y @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Cu 0.89104969 1.35441004 0.85143050 +Cu 0.89104969 3.65478996 0.85143050 +Cu 2.00473470 3.65494324 2.86390702 +Cu 2.00473470 1.35425676 2.86390702 +Cu 0.83616422 1.35428581 4.87244109 +Cu 0.83616422 3.65491419 4.87244109 6 -Lattice="3.67188 0.0 0.0 -1.8359387438191859 3.8479554543866055 0.0 0.0 0.0 4.84523" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=87 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="20 C222_1 C 2c 2 @ 0.01" pbc="T T T" -Cu 2.71739009 1.30333830 0.73914323 -Cu -0.88144883 2.54461716 3.16175823 -Cu 0.88145050 2.54461716 1.68347177 -Cu 0.95449076 1.30333830 4.10608677 -Cu 2.79010556 0.00000000 3.63392250 -Cu 0.88177444 0.00000000 1.21130750 +Lattice="2.49588 0.0 0.0 0.0 4.325 0.0 0.0 -1.4072552818491237 6.250481000315715" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=87 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="10 P2/m -P 2y @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Cu 1.09476560 2.04569558 4.70836920 +Cu 1.09476560 0.87204914 1.54211180 +Cu 1.09492459 -0.12266321 5.50765634 +Cu 1.09492459 3.04040793 0.74282466 +Cu 2.34270560 0.42979027 3.64934521 +Cu 2.34270560 2.48795444 2.60113579 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.narrow_odd.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.narrow_odd.xyz index a0322b19..3cd5b9ba 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.narrow_odd.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.narrow_odd.xyz @@ -1,16 +1,18 @@ -5 -Lattice="4.04227 0.0 0.0 -2.0211349999999992 3.5007085089557233 0.0 0.0 0.0 4.54219" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=88 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="143 P3 P 3 @ 0.01" pbc="T T T" -Cu 0.69174073 1.20021161 3.17132027 -Cu 2.65698589 -0.00104076 3.17132027 -Cu 2.71467838 2.30153766 3.17132027 -Cu 0.00000000 0.00000000 1.33529757 -Cu 2.02113520 1.16690272 1.16765215 7 -Lattice="3.08236 0.0 0.0 1.3768431919180033 3.2335106832155427 0.0 1.4830124409006293 0.17901711267165907 8.449087890885304" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=89 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 3.95881397 2.18406369 4.45777003 -Cu 2.60366969 3.54794468 8.01808217 -Cu 4.14312119 2.28889675 6.87029893 -Cu 2.41593878 0.92508536 3.30892221 -Cu 2.76974097 1.57348289 9.16586542 -Cu 2.41842190 0.93418060 5.60808885 -Cu 2.82964900 2.65351469 1.86456161 +Lattice="3.73095 0.0 0.0 0.0 5.26274 0.0 0.0 -2.6313699999999987 4.557666533512518" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=88 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Cu 1.86378003 -1.29307995 3.34060549 +Cu 1.86378003 0.38486049 1.76752415 +Cu 1.86378003 0.90821867 4.00720388 +Cu 0.34537516 2.26265533 2.93485513 +Cu 0.34537516 1.58975324 0.49208943 +Cu 0.34537516 4.04170143 1.13072197 +Cu 2.28984482 2.63137026 1.51922203 +7 +Lattice="4.02514 0.0 0.0 -0.185687002701142 4.88066900916543 0.0 -0.185687002701142 -1.615894086469291 4.605411629631106" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=89 RSS_min_vol_per_atom=6.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="12 C2/m -C 2y @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Cu 2.79161897 -0.05779112 2.73350477 +Cu 0.86214702 0.66629940 3.75493349 +Cu 0.86214702 3.32256604 1.87190686 +Cu 2.79161897 2.59847553 0.85047814 +Cu 3.60018266 2.56782155 3.62226355 +Cu 0.05358333 0.69695338 0.98314808 +Cu 2.01257000 0.00000000 0.00000000 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.wide_even.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.wide_even.xyz index c54ba307..b7a2b3f9 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.wide_even.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_29_1.wide_even.xyz @@ -1,84 +1,82 @@ +4 +Lattice="3.92554 0.0 0.0 -1.4026829763620976 3.6663803348021555 0.0 -1.4026829763620976 -1.73599189976687 3.2293462006059026" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=90 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="140 I4/mcm -I 4 2c @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Cu -0.47860192 2.04342723 0.35170551 +Cu 0.44331956 -1.29213790 3.14647020 +Cu 0.44331956 0.68203694 1.96637861 +Cu 1.36524103 2.74884405 1.53179710 8 -Lattice="2.35295 0.0 0.0 -0.8226630560373293 6.365046829076069 0.0 -1.0836317668025464 -0.33616736274095416 6.580212955087714" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=90 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 0.66599446 4.23599920 4.54256710 -Cu 0.00522358 6.28841126 1.70804825 -Cu 1.41009577 4.29111246 2.36695787 -Cu -1.51631857 2.07301901 5.30571914 -Cu -0.33984392 0.25903482 6.09017923 -Cu -0.51048040 6.11922718 3.94309259 -Cu 0.04897062 4.72396217 6.70385581 -Cu 0.63307888 2.89388545 0.71344972 -6 -Lattice="2.90441 0.0 0.0 -0.36850130935207553 4.550423440450988 0.0 -1.1239243146268232 -1.0922574365361581 4.897853736834337" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 2.00703323 -0.06110263 0.71335427 -Cu -0.81122175 2.37169199 3.94925800 -Cu 2.08779756 0.08110359 3.74104681 -Cu 0.18907096 3.55726686 2.23662989 -Cu 1.76431056 2.21416263 0.32457391 -Cu 0.87165789 1.36109948 2.26703576 +Lattice="2.44339 0.0 0.0 0.7117532308597935 6.259020989576617 0.0 1.1943355469122376 2.9807590882696693 7.676458278365071" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=91 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Cu 3.69090241 5.71109566 5.50834320 +Cu 1.56674877 6.74191718 1.76385897 +Cu 2.78807099 5.67262772 3.39327245 +Cu 3.24171421 3.48376794 7.28015958 +Cu 2.30092570 7.72736225 5.00336274 +Cu 2.45839603 6.41561181 7.33264046 +Cu 2.04784366 2.34166187 2.41408953 +Cu 3.25602109 3.50248799 3.99462700 6 -Lattice="4.29922 0.0 0.0 -2.149609999999999 3.7232337364581345 0.0 0.0 0.0 4.53414" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="174 P-6 P -6 @ 0.01" pbc="T T T" -Cu -1.33857075 2.66906489 4.21875837 -Cu 0.50741738 1.22946502 4.21875837 -Cu 0.83115337 3.54793756 4.21875837 -Cu 0.83570216 1.43584275 1.95169154 -Cu 0.48828262 3.72905166 1.95169154 -Cu -1.32398478 2.28157306 1.95169154 +Lattice="4.78377 0.0 0.0 -1.638652942345554 4.494360015335026 0.0 -1.638652942345554 -2.2009276409150007 3.9185698241703677" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=92 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="140 I4/mcm -I 4 2c @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Cu 1.71304303 0.57382609 0.75385760 +Cu 3.19280001 -0.65925147 2.71314251 +Cu -1.40536689 2.75606398 0.86948166 +Cu 0.07439009 1.52298643 2.82876657 +Cu 0.89375409 2.72220191 0.81162476 +Cu 0.89375409 -0.62544191 2.77090967 8 -Lattice="4.92233 0.0 0.0 0.9175057349413841 4.8360640871735425 0.0 0.9175057349413841 0.7598015998938592 4.776004332498914" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=93 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Cu 5.27347582 2.01287928 1.20517359 -Cu 2.46300989 4.90025816 1.79853434 -Cu 2.96056085 1.94526288 4.55683063 -Cu 1.70961558 3.09050384 3.00186200 -Cu 3.70833686 1.03656023 2.58049520 -Cu 3.35500804 3.13796889 0.61826140 -Cu 4.40273029 3.64597342 3.11179464 -Cu 0.05652043 0.04680550 0.03994793 -4 -Lattice="2.57309 0.0 0.0 -0.7993574954067424 4.798718143435501 0.0 -0.7993574954067424 -1.7960239875463833 4.449943107085196" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=94 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="5 C2 C 2y @ 0.01" pbc="T T T" -Cu 0.22173169 2.78556809 2.70928868 -Cu 0.75264332 1.53287802 0.85282270 -Cu -1.01958404 1.18768244 3.80397290 -Cu 1.99395905 -0.08028684 1.92486339 +Lattice="4.43578 0.0 0.0 -2.2178899999999993 3.8414981655989378 0.0 0.0 0.0 6.24406" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=93 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="150 P321 P 3 2\" @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Cu -0.91617421 4.10443604 5.12450192 +Cu 1.79474298 2.58271028 5.12450192 +Cu -0.87856877 0.99585001 5.12450192 +Cu 4.01263298 1.25878788 1.11955808 +Cu 1.33932123 2.84564816 1.11955808 +Cu 1.30171579 -0.26293787 1.11955808 +Cu 2.21789022 1.28049926 2.55821449 +Cu -0.00000022 2.56099891 3.68584551 +6 +Lattice="3.19821 0.0 0.0 0.22444690816212623 4.7920366160450465 0.0 0.004631154254211461 0.4701909443107931 5.784630393758826" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=94 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Cu 1.60676815 2.75715686 1.87087731 +Cu 0.58515994 4.80325584 1.62628405 +Cu 3.19813923 1.69698525 3.14898735 +Cu 0.62593165 3.42245476 4.53496223 +Cu 1.74160291 5.23049757 5.42056485 +Cu 2.21234330 4.52446519 3.28282807 4 -Lattice="2.96639 0.0 0.0 0.0 4.25935 0.0 -1.047930154080827 0.0 4.33954356016484" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=95 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="7 Pc P -2yc @ 0.01" pbc="T T T" -Cu 0.91999357 0.58701084 1.65705427 -Cu 0.39602849 3.67233916 3.82682605 -Cu 2.31734472 3.03318962 1.88019968 -Cu 2.84130980 1.22616038 -0.28957210 +Lattice="2.88967 0.0 0.0 0.0 3.76341 0.0 -0.3866486134633226 0.0 4.054144163853438" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=95 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="14 P2_1/c -P 2ybc @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Cu 1.06152964 2.41640390 2.94464653 +Cu 1.25485394 1.34700610 0.91757445 +Cu 2.39525567 0.53476626 2.74267515 +Cu 2.58857998 3.22864374 0.71560307 8 -Lattice="4.5724 0.0 0.0 -1.5296807028761439 4.79312597761089 0.0 -1.5296807028761439 -2.1760382590036 4.270704172920541" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=96 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="5 C2 C 2y @ 0.01" pbc="T T T" -Cu -1.56556761 2.45013230 2.79249687 -Cu 3.07860620 1.24129529 0.81985178 -Cu 1.90143504 3.75987872 0.79931268 -Cu -0.38839645 3.61184812 0.55774841 -Cu 0.66739292 2.95301228 2.56574255 -Cu 0.84564567 1.67163798 0.47472721 -Cu -0.38658450 0.30294299 2.60413874 -Cu 1.89962309 0.43431791 2.81852339 -6 -Lattice="3.87805 0.0 0.0 1.9390248269204096 4.079386467777511 0.0 1.9390272161932638 -1.9177489873277748e-07 4.68370189902835" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="43 Fdd2 F 2 -2d @ 0.01" pbc="T T T" -Cu 3.87782111 1.42076486 4.45924579 -Cu 5.81730755 2.65862124 4.45924579 -Cu 2.90830754 0.61892810 2.11739484 -Cu 2.90876929 3.46045819 2.11739484 -Cu 1.93902698 -0.00000019 4.60173852 -Cu 4.84756329 2.03969314 2.25988757 +Lattice="2.65575 0.0 0.0 0.8386395499025463 4.2478972583431505 0.0 1.311589293233295 -0.09376460377819959 8.689350210651778" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=96 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Cu 3.89363762 3.03520722 6.22487323 +Cu 1.37952083 1.21468715 7.62528453 +Cu 3.18265913 2.33083396 3.73611907 +Cu 0.74792250 0.22956238 2.82581058 +Cu 2.48961038 1.19310844 5.61102277 +Cu 2.76024852 3.13178934 1.37290169 +Cu 2.73755788 3.29415093 8.19727578 +Cu 1.39715710 1.11519112 0.80487974 6 -Lattice="3.7532 0.0 0.0 1.0212074343542792 3.611598761770132 0.0 1.135423013619778 0.8588903243924982 5.440269922688353" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=98 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="6 Pm P -2y @ 0.01" pbc="T T T" -Cu 3.09853486 3.76343895 3.79181809 -Cu 4.46453114 1.95763957 3.79181809 -Cu 3.40095972 1.15310135 1.91792092 -Cu 2.03496343 2.95890073 1.91792092 -Cu 3.15676010 3.80748341 0.09818327 -Cu 4.52275639 2.00168403 0.09818327 +Lattice="2.51193 0.0 0.0 0.0 4.65323 0.0 0.0 -1.193188447438199 5.971335705962279" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=97 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="13 P2/c -P 2yc @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Cu 0.74137152 2.73681005 4.90616347 +Cu 0.74137152 3.04984650 1.06517224 +Cu 1.77055848 0.72323150 1.06517224 +Cu 1.77055848 0.41019505 4.90616347 +Cu 1.99733778 2.89332828 2.98566785 +Cu 0.51459222 0.56671328 2.98566785 +4 +Lattice="2.50115 0.0 0.0 0.0 2.50115 0.0 0.0 0.0 7.66707" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=98 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="76 P4_1 P 4w @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Cu 0.20453004 0.87530320 1.77497961 +Cu 2.29661996 1.62584680 5.60851461 +Cu 0.87530320 2.29661996 7.52528211 +Cu 1.62584680 0.20453004 3.69174711 8 -Lattice="3.10075 0.0 0.0 -0.6040324292965439 4.267059524351414 0.0 -0.13054908185094122 -0.03835446011770979 6.923763130163896" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=99 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Cu 1.98979876 4.35196101 5.74232750 -Cu 0.80509040 3.72300213 0.58342813 -Cu 2.27866402 2.20173728 6.58470922 -Cu 0.77063250 2.59610177 4.89348176 -Cu 2.59299218 0.21452328 2.40356706 -Cu 0.90747036 1.54137490 8.30914651 -Cu 0.43886269 4.72727119 4.08487208 -Cu 2.32656716 2.35309435 3.20694514 +Lattice="3.78657 0.0 0.0 0.0 3.78657 0.0 0.0 0.0 7.98915" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=99 RSS_min_vol_per_atom=6.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="96 P4_32_12 P 4nw 2abw @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Cu 2.92554147 0.95892538 7.64959595 +Cu 0.86102853 2.82764462 3.65502095 +Cu 2.85221038 2.75431353 1.65773345 +Cu 0.93435962 1.03225647 5.65230845 +Cu 1.03225647 0.93435962 2.33684155 +Cu 2.75431353 2.85221038 6.33141655 +Cu 0.95892538 2.92554147 0.33955405 +Cu 2.82764462 0.86102853 4.33412905 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.narrow_even.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.narrow_even.xyz index 580d047a..ebfcfb75 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.narrow_even.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.narrow_even.xyz @@ -1,72 +1,66 @@ 8 -Lattice="5.58377 0.0 0.0 1.6236990623067618 5.3424796460037305 0.0 1.6236990623067618 1.2035541348314722 5.20514612787136" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=20 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 4.70323111 5.68857968 5.40617772 -Li 6.81040822 5.90831210 1.55475633 -Li 7.63338937 2.59569236 4.32444529 -Li 5.15275884 1.55375102 4.07019681 -Li 2.98497482 4.97443570 3.44622731 -Li 5.62747432 3.67516523 0.59687619 -Li 3.64276412 2.70017020 2.14706812 -Li 5.71319175 4.23485836 3.36739121 +Lattice="5.07755 0.0 0.0 0.0 5.35727 0.0 -0.846108114832059 0.0 5.756834025783212" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=20 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="10 P2/m -P 2y @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 0.76750125 5.35727000 4.72316627 +Li 3.46394064 2.67863500 1.03366776 +Li 3.46394064 0.00000000 1.03366776 +Li 0.76750125 2.67863500 4.72316627 +Li 0.89730758 5.35726893 2.02628699 +Li 3.33413430 2.67863393 3.73054704 +Li 3.33413430 0.00000107 3.73054704 +Li 0.89730758 2.67863607 2.02628699 +4 +Lattice="2.93894 0.0 0.0 -0.25867241416970566 5.067131801625809 0.0 -0.8988331569657488 -1.7255608303631798 5.3548741946991925" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=21 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="2 P-1 -P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 0.50584334 0.31373467 3.09717838 +Li 1.27559109 3.02783630 2.25769582 +Li -0.21255679 1.35515698 0.71166117 +Li 1.99399121 1.98641399 4.64321302 8 -Lattice="5.60168 0.0 0.0 2.8008350235025166 5.349936890620454 0.0 2.8008350235025166 0.6570342109698304 5.3094378967303975" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=21 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="23 I222 I 2 2 @ 0.01" pbc="T T T" -Li 4.24238783 6.56521771 1.06720764 -Li 6.96096221 4.14155745 -1.07501570 -Li 4.24239185 -0.55824661 4.24223026 -Li 6.96095820 1.86541365 6.38445359 -Li 6.95362726 2.14824934 3.69932059 -Li 4.24972278 2.07182445 3.63177021 -Li 6.95362739 3.85872176 1.61011731 -Li 4.24972266 3.93514665 1.67766769 -6 -Lattice="5.12911 0.0 0.0 1.6102970126383893 4.869775448949148 0.0 1.6102970126383893 1.1635719348834266 4.728722160958446" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" pbc="T T T" -Li 5.24667688 1.30767163 2.52666738 -Li 4.27329227 4.11302600 0.66607929 -Li 2.88876146 3.54563005 3.83474069 -Li 4.06663856 1.48023181 0.10435108 -Li 1.70873687 3.71817198 1.41242344 -Li 2.68212077 0.91283230 3.27299403 -6 -Lattice="3.73349 0.0 0.0 -1.5650708468855319 5.932778319794951 0.0 -1.5650708468855319 -1.7281204406283626 5.675513926906659" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=23 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="9 Cc C -2yc @ 0.01" pbc="T T T" -Li 0.94922567 1.80085733 0.76898560 -Li 2.81597067 0.21107988 1.94675917 -Li -0.19526009 3.84286340 2.23114895 -Li 1.67148491 1.01503644 4.32612133 -Li -2.04393585 4.32888169 4.20056137 -Li -0.17719085 2.75747967 5.36472165 +Lattice="4.5552 0.0 0.0 0.22575556501181693 4.676343874114285 0.0 2.138413027386215 -0.06759716474156802 7.3178996935749145" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=22 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 4.30496425 2.01701196 3.40978122 +Li 1.98494335 3.72846344 0.55945929 +Li 5.33826670 3.40961210 5.47928837 +Li 4.30689302 2.22831256 0.33006362 +Li 4.06576026 -0.22490182 1.86761216 +Li 2.35349235 0.42722234 4.38660154 +Li 1.90141775 1.38888707 1.90452657 +Li 4.04851337 1.19971164 6.34109473 8 -Lattice="4.58704 0.0 0.0 -1.5579651508141878 4.819247474580292 0.0 -1.2241270750638575 -1.8177444616484437 7.1199724106447215" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=24 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.42269290 2.18630351 0.31901962 -Li -0.14485060 -0.74022398 5.96146248 -Li 0.87289539 2.30512921 5.64817871 -Li 1.07389685 3.55304431 0.96109232 -Li -0.28401656 2.79629829 3.25856004 -Li -0.36998180 0.10703479 3.03420187 -Li 2.14032776 0.04803609 4.75868126 -Li 1.99268322 1.54785140 2.51841683 -8 -Lattice="3.87435 0.0 0.0 -0.6259763915431517 6.1571714727893205 0.0 -1.3530147817511595 -3.206607531878187 6.9626134818231105" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.83894719 1.32334489 0.90639372 -Li 1.62096700 3.99041468 5.22682907 -Li 0.30977965 -0.60505215 4.17882066 -Li -0.80812539 3.34221279 2.68618255 -Li 0.60982288 5.39276733 1.64763146 -Li 0.90177327 2.88036023 -0.14861350 -Li -0.74318793 1.77836668 4.88621036 -Li 1.19398470 1.81405115 6.76666256 +Lattice="3.71218 0.0 0.0 0.0 6.0841 0.0 0.0 0.0 7.19341" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=23 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="29 Pca2_1 P 2c -2ac @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 0.37011251 2.26724960 3.53103061 +Li 3.34206749 5.30929960 3.66237939 +Li 3.34206749 2.26724960 7.12773561 +Li 0.37011251 5.30929960 0.06567439 +Li 2.14845313 3.57270338 1.97432417 +Li 1.56372687 0.53065338 5.21908583 +Li 1.56372687 3.57270338 5.57102917 +Li 2.14845313 0.53065338 1.62238083 +6 +Lattice="3.49992 0.0 0.0 -1.5297369602116901 5.312001706227352 0.0 -0.4772444870153849 -2.6584039138317728 6.413410409091043" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=24 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 0.18967360 0.34380759 3.59605886 +Li 0.56278803 3.58589263 2.92155279 +Li -1.18318512 2.43189476 4.63350047 +Li 1.64401621 0.43741184 1.32314685 +Li 2.24245162 -0.94280666 5.61529163 +Li 0.51219355 1.04270825 6.21014057 6 -Lattice="5.25193 0.0 0.0 0.0 5.25351 0.0 0.0 -2.626754999999999 4.549673119035588" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=26 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="144 P3_1 P 31 @ 0.01" pbc="T T T" -Li 3.16184883 1.26984797 0.39172595 -Li 1.41120567 2.33107564 3.25408955 -Li 4.91249251 4.27934140 0.90385763 -Li 3.97577298 1.18479495 2.96473034 -Li 2.22512982 -0.65162069 2.04124542 -Li 0.47448667 -0.53317426 4.09337048 +Lattice="4.62091 0.0 0.0 -0.08496294166869525 5.28770745131035 0.0 -0.08496294166869525 -1.7832305110885736 4.977945262351303" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=25 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="9 Cc C -2yc @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 4.25920179 1.12452737 4.52042829 +Li 1.94874679 3.87637804 2.58312350 +Li 1.94874904 1.23184270 3.12749616 +Li -0.36170596 2.52885496 2.21439863 +Li 3.89076964 0.02693248 1.25169986 +Li 1.58031464 1.16929059 0.44747895 6 -Lattice="5.00521 0.0 0.0 0.6327502959736397 4.965053293474831 0.0 0.6327502959736397 0.5572297029503208 4.93368516072876" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=27 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" pbc="T T T" -Li 2.18581597 3.38012694 4.51268394 -Li 3.62933545 4.67956337 1.22351001 -Li 5.10083385 1.55344029 2.85231190 -Li 4.08489462 2.14215606 0.42100122 -Li 2.64137514 0.84271962 3.71017515 -Li 1.16987674 3.96884270 2.08137327 +Lattice="4.66887 0.0 0.0 -1.1072041280370426 4.961130710962746 0.0 -1.796050450190041 -1.7038366336583226 4.978461319230675" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=26 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 0.58565887 2.50450604 3.33506974 +Li 0.21651082 0.23765855 1.06986038 +Li 2.55052255 1.27032039 1.95447521 +Li -1.01271847 -0.60593223 3.55142621 +Li 2.04091919 0.97848340 5.02472417 +Li 1.50254291 3.75872622 0.87187445 +4 +Lattice="2.8527 0.0 0.0 0.35360114244277213 3.4789762635095927 0.0 1.2870106770394576 0.3779348417866446 8.014324326638532" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=27 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 1.40792265 0.20535584 4.39143459 +Li 1.89090678 1.70688577 6.82558124 +Li 0.80284934 2.02427887 2.49003133 +Li 2.23702902 3.08998442 0.45484737 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.narrow_odd.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.narrow_odd.xyz index 075cba9f..5da023f2 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.narrow_odd.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.narrow_odd.xyz @@ -1,18 +1,16 @@ 7 -Lattice="3.25815 0.0 0.0 -0.09004229007117619 6.452821808209083 0.0 -0.10695412416498655 -0.9987977422933264 6.869181909289771" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=28 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.64057022 5.02732789 6.94187984 -Li 0.59192399 1.95839155 1.82822590 -Li 2.22185029 0.90944922 3.70948119 -Li 2.37714300 4.12291420 1.08168046 -Li 1.34054354 3.19660153 5.07910951 -Li 2.96585510 4.79554561 3.62940851 -Li 1.96171951 0.91719566 6.39847465 -7 -Lattice="4.07772 0.0 0.0 -0.27225842904398206 4.560620630507925 0.0 -2.033751417850311 -1.5836393471690018 7.233558240353774" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.70895569 0.62214294 2.91714792 -Li 1.20436088 2.82690210 3.39622938 -Li 2.65661515 0.50101733 0.22031827 -Li 0.67601896 0.49710536 4.68958597 -Li -0.81334808 2.89864169 1.57582198 -Li -1.41599075 0.42488546 6.52626309 -Li -0.83704134 2.68257086 5.16330519 +Lattice="3.51065 0.0 0.0 -1.313604405065434 6.631957486820364 0.0 -0.5232364472739529 -3.313746695876906 6.151911747734115" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=28 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li -0.06149200 4.59285730 2.22251592 +Li 1.86866089 0.40373157 0.11849935 +Li 0.13582887 0.42148218 2.18906613 +Li 2.22625734 -0.56357685 4.26336220 +Li 1.69432944 2.58915168 1.69442905 +Li 3.10064659 -3.11784318 4.22935197 +Li 0.47080737 0.83973895 5.76009587 +5 +Lattice="4.83253 0.0 0.0 1.6638661291199632 4.537058045172814 0.0 1.6638661291199632 1.1620376986212064 4.385722755971982" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=29 RSS_min_vol_per_atom=10.0 buildcell_type=narrow_odd gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 4.54522347 1.59071657 -0.39142181 +Li 1.59221949 4.25731575 1.63790912 +Li 3.05840146 0.57431001 3.69580778 +Li 4.12773075 2.88279127 2.21844374 +Li 2.05419343 1.43464078 1.10402369 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.wide_even.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.wide_even.xyz index 3f151747..5c0e2e27 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.wide_even.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1.wide_even.xyz @@ -1,88 +1,84 @@ 8 -Lattice="5.70735 0.0 0.0 0.12681960691328223 5.705940834761815 0.0 0.12681960691328223 0.1240322483730108 5.704592606940999" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=30 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 0.67682722 2.88959667 1.63413132 -Li 1.71117797 0.63896192 2.85339216 -Li 2.90392259 1.64705831 0.57678565 -Li 2.16177191 4.47542982 4.77438919 -Li 4.91737811 2.05301269 4.37058960 -Li 4.52236026 4.81807905 1.95752240 -Li 4.84537220 4.73887613 4.63696099 -Li 0.47798311 0.46747756 0.45742390 +Lattice="3.6246 0.0 0.0 0.6570513311789501 5.447427364939892 0.0 1.4821662177984958 0.619746974380225 8.785584908141487" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=30 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 2.14238526 2.75485106 9.02110272 +Li 0.66296842 4.65411885 2.68120149 +Li 0.97968131 1.84583932 2.90089383 +Li 3.01918720 2.51556836 5.64149818 +Li 4.83149390 4.09453088 6.87130963 +Li 3.95469011 1.17608952 7.79105143 +Li 2.47251449 4.06492349 0.76590445 +Li 2.72005260 5.46783743 5.07108705 8 -Lattice="4.193 0.0 0.0 -2.0964985346187155 4.216749457015626 0.0 0.0 0.0 8.28405" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="64 Cmce -C 2bc 2 @ 0.01" pbc="T T T" -Li 0.05962085 0.45730564 1.24956362 -Li -2.03687801 3.75944382 7.03448638 -Li 0.05962199 3.75944382 5.39158862 -Li 2.15612085 0.45730564 2.89246138 -Li 2.15612197 3.07690094 3.43443873 -Li 0.05962087 1.13984852 4.84961127 -Li 2.15612087 1.13984852 7.57646373 -Li 0.05962197 3.07690094 0.70758627 -8 -Lattice="4.12196 0.0 0.0 -0.4462987255534532 6.385171729097767 0.0 -1.1932814260890847 -1.3794938362360103 6.630193509546886" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=32 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="2 P-1 -P 1 @ 0.01" pbc="T T T" -Li 1.99817843 5.81577524 2.34303944 -Li 0.48420142 -0.81009735 4.28715407 -Li 2.44448581 1.95854262 -0.06058140 -Li 0.03789404 3.04713527 6.69077491 -Li 1.91602712 3.11713227 2.32025279 -Li 0.56635273 1.88854563 4.30994072 -Li 2.09887693 4.32331173 5.50180287 -Li 0.38350292 0.68236616 1.12839064 -8 -Lattice="5.22512 0.0 0.0 -2.612559999999999 4.525086657822147 0.0 0.0 0.0 8.01698" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=33 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="176 P6_3/m -P 6c @ 0.01" pbc="T T T" -Li 1.64054817 2.99892697 5.23182102 -Li -0.80486103 4.44637956 5.23182102 -Li -0.83568714 1.60486678 5.23182102 -Li 0.97201183 1.52615969 1.22333102 -Li 3.41742103 0.07870709 1.22333102 -Li 3.44824714 2.92021988 1.22333102 -Li 5.22512000 0.00000000 7.23596100 -Li 0.00000000 0.00000000 3.22747100 +Lattice="6.34787 0.0 0.0 -2.33379445603322 5.903292045451302 0.0 -2.33379445603322 -2.729460896497751 5.2343958761616705" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=31 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="15 C2/c -C 2yc @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li -0.39037462 1.84646645 1.28783046 +Li -2.80691983 3.48965025 3.94656542 +Li -1.61285340 0.51952993 3.87746773 +Li 2.75639118 1.86494075 1.35692815 +Li 1.06713683 4.16791816 1.32936748 +Li 1.14988758 -0.20472654 3.90502839 +Li -0.04417885 2.76539378 3.97412608 +Li -2.07962897 4.14944385 1.26026979 4 -Lattice="3.46477 0.0 0.0 0.0 5.37318 0.0 0.0 -2.6865899999999985 4.653310379106471" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="191 P6/mmm -P 6 2 @ 0.01" pbc="T T T" -Li 0.00000000 2.68659188 3.10220707 -Li 0.00000000 4.02988419 0.77555002 -Li 0.00000000 1.34329393 0.77555328 -Li 0.00000000 -0.00000027 3.10220707 -8 -Lattice="4.41252 0.0 0.0 0.0 7.04091 0.0 0.0 -3.5204549999999983 6.0976069257598935" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=35 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="175 P6/m -P 6 @ 0.01" pbc="T T T" -Li 3.16938162 1.51655886 4.36314203 -Li 3.16938162 -0.50014189 2.60265742 -Li 3.16938162 -1.01641591 5.22941380 -Li 3.16938162 2.00389614 1.73446490 -Li 3.16938162 4.02059689 3.49494951 -Li 3.16938162 4.53687091 0.86819313 -Li 0.96312074 3.52045535 2.03253544 -Li 0.96312074 -0.00000035 4.06507149 +Lattice="2.83335 0.0 0.0 -0.4746755219032334 3.6347360989356425 0.0 0.0 0.0 7.05168" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=32 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="14 P2_1/c -P 2ybc @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 0.12330832 1.05655163 2.54400216 +Li -0.11402944 2.87391968 4.50767784 +Li 1.31285117 1.20314199 6.06984216 +Li 1.07551341 3.02051004 0.98183784 +6 +Lattice="4.4316 0.0 0.0 -1.2812574143701034 4.548361857033985 0.0 -1.3321619447686055 -1.1733184311516132 6.006056116964796" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=33 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 1.34372064 1.98352248 5.35171072 +Li 0.46105524 4.04704618 0.60740747 +Li 1.33933016 -0.47766263 4.21999377 +Li 0.99226690 2.19301417 2.51956457 +Li -0.87626430 1.06128916 4.10748412 +Li -0.46830526 1.04810951 0.55848514 +4 +Lattice="4.65511 0.0 0.0 2.3275575547664245 4.279313806178479 0.0 2.3275575547664245 1.080933023617096 4.140544704529072" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=34 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="72 Ibam -I 2 2c @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 3.22452284 0.70026052 0.74404926 +Li 6.08570227 4.46344325 3.65093523 +Li 3.75814670 3.38038394 2.81432161 +Li 5.55207841 1.78331984 1.58066288 8 -Lattice="5.2327 0.0 0.0 -1.1520320574307827 5.104309103948525 0.0 0.0 0.0 7.40045" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=36 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="68 Ccce C 2 2 -1bc @ 0.01" pbc="T T T" -Li 4.12240676 3.77082009 4.72952251 -Li -0.04173881 1.33348901 4.72952251 -Li 1.30995940 0.25286645 2.67092749 -Li 2.77070854 4.85144265 2.67092749 -Li 1.99859516 3.88564357 6.37115249 -Li 2.08207279 1.21866554 6.37115249 -Li 0.73037457 2.29928810 1.02929751 -Li 3.35029337 2.80502100 1.02929751 +Lattice="5.12506 0.0 0.0 0.5178127968208366 5.098834171754224 0.0 0.5178127968208366 0.46788961546133134 5.077321067136885" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=35 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 2.11795128 3.33289612 0.87850855 +Li 3.52982929 1.03725848 1.68228758 +Li 1.38858857 1.98782665 3.23821840 +Li 4.75304483 3.53886236 1.90228688 +Li 4.00097945 2.29537712 4.17816762 +Li 2.68787207 4.50452488 3.34936959 +Li 5.29328139 4.78294745 4.36245102 +Li 0.94800938 0.85661024 0.78130070 8 -Lattice="5.44613 0.0 0.0 0.0 6.05173 0.0 0.0 0.0 6.05173" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=37 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="75 P4 P 4 @ 0.01" pbc="T T T" -Li 1.22632415 5.02922728 3.90748345 -Li 1.22632415 1.02250272 2.14424655 -Li 1.22632415 2.14424655 5.02922728 -Li 1.22632415 3.90748345 1.02250272 -Li 3.43716973 2.29516278 1.25959679 -Li 3.43716973 3.75656722 4.79213321 -Li 3.43716973 4.79213321 2.29516278 -Li 3.43716973 1.25959679 3.75656722 -4 -Lattice="3.03167 0.0 0.0 -1.10342878127862 4.382266288936123 0.0 -0.0018513146971291955 -2.2782003133675732 6.425051665535912" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=38 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.33023700 1.98345018 5.03688970 -Li 2.20655468 2.90020820 0.88992170 -Li 0.69099049 0.95149034 1.98434572 -Li 2.37221093 -0.42960838 3.87082506 +Lattice="4.85111 0.0 0.0 1.7500682728422183 5.008350550479774 0.0 1.6154580173326873 1.2439142029213652 7.935613213388494" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=36 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="2 P-1 -P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 1.47668365 2.60666669 1.21550661 +Li 6.73995264 3.64559806 6.72010661 +Li 4.26302630 2.25841210 5.56165468 +Li 3.95360999 3.99385265 2.37395853 +Li 4.50857972 4.90093705 5.06299821 +Li 3.70805657 1.35132771 2.87261501 +Li 4.82707459 5.33456758 7.70920461 +Li 3.38956170 0.91769717 0.22640860 +6 +Lattice="5.027 0.0 0.0 -0.19037423168136638 5.023393937559718 0.0 -0.19037423168136638 -0.19772560605370434 5.019501094393987" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=37 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 4.85593602 0.85210269 2.13085250 +Li 1.91026236 4.93181610 0.93531476 +Li 0.66759547 1.93693387 4.96480911 +Li 1.19675722 4.06633106 3.39136668 +Li 3.18104621 1.31817012 4.19666733 +Li 4.01809251 3.33560552 1.48233346 4 -Lattice="3.59479 0.0 0.0 0.047710835529864375 4.798292804432952 0.0 1.031175415632651 2.04572156860609 4.668102454791954" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=39 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.88619961 2.85513571 1.46305753 -Li 4.08102696 6.11792778 3.67908653 -Li 2.24610573 4.13010227 3.18775240 -Li 1.26957739 5.24483070 0.67382005 +Lattice="2.77635 0.0 0.0 -1.0138911046012888 5.285697179333146 0.0 -0.8812294333074603 -2.642848183440781 5.01290759595231" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=38 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="5 C2 C 2y @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 0.66486721 1.17494066 2.65579684 +Li -0.66486692 -1.17494023 2.65579684 +Li -0.77586400 1.31990215 4.99784531 +Li 0.77586403 -1.31990134 4.99784531 +8 +Lattice="4.14738 0.0 0.0 2.0736926220801193 4.615067183869643 0.0 2.073690224257806 1.4202550241422194 9.29853385958326" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=39 RSS_min_vol_per_atom=10.0 buildcell_type=wide_even gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="9 Cc C -2yc @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 5.16365042 3.14220922 6.06417090 +Li 3.13111359 4.73961530 1.41490397 +Li 3.13110757 1.83773834 1.64898898 +Li 7.23734574 4.85539945 6.29825591 +Li 6.03004661 4.53902732 8.71797432 +Li 4.33840644 1.52136622 4.06870739 +Li 2.50311105 3.47012161 3.71644824 +Li 5.79165123 1.87271553 8.36571517 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_1.narrow.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_1.narrow.xyz index a0522da6..91db5080 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_1.narrow.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_1.narrow.xyz @@ -1,84 +1,76 @@ -8 -Lattice="5.01789 0.0 0.0 1.5809012080308062 4.904020781159756 0.0 2.27828024987769 0.07598341114986959 5.477561499960295" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=0 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.79119263 4.45258891 -0.30442698 -Li 1.21429874 -0.08004035 3.09045882 -Li 5.00390268 0.63804681 0.79577685 -Li 2.19414750 2.31090744 3.87332834 -Cu 4.75118777 2.48292503 4.28269226 -Cu 5.77020421 3.01143260 0.62001012 -Cu 2.89108446 2.92956805 1.46198362 -Cu 5.14425632 4.25902932 2.44802740 4 -Lattice="3.6651 0.0 0.0 -1.832549999999999 3.174069707410346 0.0 0.0 0.0 5.68638" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=1 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="156 P3m1 P 3 -2\" @ 0.01" pbc="T T T" -Li 1.83255018 1.05802313 1.41104563 -Li 1.83255018 1.05802313 4.25423563 -Cu -0.00000018 2.11604658 -0.09323161 -Cu -0.00000018 2.11604658 2.74995839 +Lattice="3.4479 0.0 0.0 1.6474596451881283 3.386903952930553 0.0 0.4935181160961691 1.6767883864153528 5.812527135314508" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=0 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 0.90467184 1.96523380 0.24659821 +Li 2.63321697 3.21599020 1.88809075 +Cu 4.36040835 3.88228086 3.55607969 +Cu 3.11871003 2.38972703 4.77179183 6 -Lattice="3.97135 0.0 0.0 -1.9856749999999992 3.4392899873193308 0.0 0.0 0.0 7.18591" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="152 P3_121 P 31 2\" @ 0.01" pbc="T T T" -Li 2.52806034 2.49985102 1.19765191 -Li 2.88657932 0.00000000 5.98825809 -Li 0.54238534 0.93943896 3.59295500 -Cu 0.72277537 1.25188367 7.18591000 -Cu 2.52579925 0.00000000 2.39530309 -Cu -1.26289963 2.18740632 4.79060691 -8 -Lattice="4.75371 0.0 0.0 -2.376854999999999 4.116833622224124 0.0 0.0 0.0 6.48909" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=3 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="143 P3 P 3 @ 0.01" pbc="T T T" -Li -1.55831700 2.70401207 -0.47166989 -Li 0.74404665 4.11436970 -0.47166989 -Li 0.81427035 1.41528547 -0.47166989 -Li 2.37685524 1.37227774 3.80556577 -Cu 3.75637000 0.87876407 1.77990418 -Cu 1.25970249 0.42433974 1.77990418 -Cu 2.11449323 2.81372939 1.77990418 -Cu -0.00000024 2.74455589 2.68218424 +Lattice="2.92686 0.0 0.0 -0.7427340153247591 4.835915285329093 0.0 -0.07992958376374677 -0.22438057212640386 6.925124867386261" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=1 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 0.98660588 4.64105036 4.40636900 +Li -0.30909491 3.93817271 6.66845481 +Li 0.75044039 1.83791922 0.70649708 +Cu -0.03329683 1.86735945 5.20768836 +Cu 0.12771146 3.69920624 2.25572716 +Cu 2.17031393 1.62812593 2.75342272 4 -Lattice="2.72126 0.0 0.0 0.3706127460890406 4.1832248737709925 0.0 0.41111722311643817 1.5936204470092512 5.530220005219599" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=4 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="2 P-1 -P 1 @ 0.01" pbc="T T T" -Li 2.50144240 2.10174706 4.27913327 -Li 1.16106529 0.92021811 2.25491900 -Cu 0.17104039 3.11595895 1.58514908 -Cu 1.14124915 4.08947408 4.94905250 +Lattice="4.20127 0.0 0.0 2.1006350000000005 3.6384065481574486 0.0 2.1006357398076485 1.2128026098472942 4.2835871938236965" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=2 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 2.10063546 1.21280245 2.65308899 +Li 4.20127009 2.42560442 0.51129539 +Cu 6.30190546 3.63840682 1.46943875 +Cu 4.20127083 2.42560485 3.61123235 8 -Lattice="3.16264 0.0 0.0 -0.3835923943839293 4.217923314128744 0.0 -0.014086117749337186 -1.7864783703376585 9.705807246860122" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.19041727 0.70129566 4.11944645 -Li 1.05491575 2.27747219 9.47880686 -Li 1.04530793 2.91159587 5.05617040 -Li -0.48876007 2.65008015 2.27466075 -Cu 1.39089872 0.43820736 2.20106550 -Cu -0.07444763 0.04918431 9.65551369 -Cu 2.49619668 3.16291813 7.63679896 -Cu 0.44005515 1.29427367 6.86390515 +Lattice="5.66064 0.0 0.0 2.7489432196425096 4.948348854393904 0.0 2.7489432196425096 1.6175272515217654 4.676511731554398" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=3 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 2.78675154 3.40134230 1.90925279 +Li 4.32665741 2.06074661 0.11712745 +Li 3.90256732 1.01990813 2.59038906 +Li 5.79811651 3.41171524 2.42997676 +Cu 6.19045074 1.09285208 1.58212845 +Cu 3.96156811 3.09065358 4.09548227 +Cu 4.62558260 4.51189878 0.51564668 +Cu 8.93899622 5.25986491 3.74631193 4 -Lattice="2.9968 0.0 0.0 -1.4983999999999993 2.595304930061206 0.0 0.0 0.0 8.58025" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=6 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="156 P3m1 P 3 -2\" @ 0.01" pbc="T T T" -Li 1.49840015 0.86510156 7.83205220 -Li 1.49840015 0.86510156 3.54192720 -Cu -0.00000015 1.73020337 1.05634032 -Cu -0.00000015 1.73020337 5.34646532 +Lattice="2.79684 0.0 0.0 0.0 2.79684 0.0 0.0 0.0 8.01021" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=4 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="107 I4mm I 4 -2 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 0.00000000 0.00000000 7.17450639 +Li 1.39842000 1.39842000 3.16940139 +Cu 2.79684000 2.79684000 4.68882929 +Cu 1.39842000 1.39842000 0.68372429 8 -Lattice="2.93569 0.0 0.0 0.6309810487293993 6.757565312872998 0.0 0.6309810487293993 0.6697807438895375 6.724290498845147" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=7 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="8 Cm C -2y @ 0.01" pbc="T T T" -Li 3.45734076 6.83337670 4.36520161 -Li 3.45734076 5.02100184 6.36706862 -Li 3.66618966 6.25466270 1.36583385 -Li 3.66618966 1.97904358 6.08848866 -Cu 2.00380945 3.44973650 7.65909867 -Cu 2.00380945 7.96330765 2.67361287 -Cu 2.21450123 4.92671081 2.90878619 -Cu 2.21450123 3.38277742 4.61414493 +Lattice="2.69863 0.0 0.0 -1.3493158267851417 3.3551950944896083 0.0 0.0 0.0 14.03512" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=5 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="41 Aea2 A 2 -2ac @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 1.71258954 2.38661368 7.96197059 +Li 0.36327489 0.96858141 6.07314941 +Li 1.71258989 0.96858141 0.94441059 +Li 0.36327454 2.38661368 13.09070941 +Cu -0.97638771 2.31025615 4.44367478 +Cu 0.37292734 1.04493894 9.59144522 +Cu -0.97638766 1.04493894 11.46123478 +Cu 0.37292729 2.31025615 2.57388522 6 -Lattice="3.89955 0.0 0.0 -1.9497749999999991 3.377109363327608 0.0 0.0 0.0 7.72771" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="144 P3_1 P 31 @ 0.01" pbc="T T T" -Li -0.47757633 3.06896502 4.39912488 -Li 0.94681483 2.25622009 1.82322103 -Li -0.46923851 1.42903362 6.97502795 -Cu 1.48049477 0.30342754 0.33437106 -Cu 1.47230357 1.94324952 5.48617798 -Cu 2.89652666 1.13043231 2.91027413 +Lattice="3.62991 0.0 0.0 0.0 3.62991 0.0 0.0 0.0 6.88535" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=6 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="115 P-4m2 P -4 -2 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 0.00000000 1.81495500 1.44370022 +Li 1.81495500 3.62991000 5.44164978 +Li 3.62991000 3.62991000 3.44267500 +Cu 1.81495500 0.00000000 1.05645574 +Cu 0.00000000 1.81495500 5.82889426 +Cu 1.81495500 1.81495500 3.44267500 8 -Lattice="4.28129 0.0 0.0 0.13133491963715796 5.650073778180592 0.0 0.13133491963715796 1.0429498709993346 5.5529802147555305" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=9 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="5 C2 C 2y @ 0.01" pbc="T T T" -Li 1.65468439 4.61450452 5.62742624 -Li 2.88927545 0.31050814 2.05654289 -Li 3.79599460 5.89244019 4.63462946 -Li 0.74796524 1.05034947 0.61730704 -Cu 3.02149002 2.62242278 5.01344933 -Cu 1.52246982 1.28165353 3.90105745 -Cu 3.34300305 3.68428764 3.00890454 -Cu 1.20095679 3.05574111 2.48742028 +Lattice="5.50632 0.0 0.0 2.7531600000000003 4.7686130013663295 0.0 2.7531640253589416 1.5895399911641783 4.687921938978841" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=7 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 6.95550092 3.80888613 3.95445905 +Li 4.23630418 4.11919743 3.95445905 +Li 5.32716509 1.60914832 3.95445905 +Li 8.25948154 4.76861389 1.79353377 +Cu 4.42528938 2.37374108 1.75176017 +Cu 6.74427880 2.64554248 1.75176017 +Cu 5.34939717 4.51794553 1.75176017 +Cu 8.25947911 4.76861249 -0.71502201 +4 +Lattice="3.65738 0.0 0.0 0.42595499280104676 3.8472013526988498 0.0 1.7027182132378498 1.5033092902394727 4.61262921409122" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=8 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 2.23205742 2.93716863 2.93922130 +Li 2.24431437 1.75182051 0.38789859 +Cu 4.04204343 1.26674498 2.50818955 +Cu 0.40663811 3.24589462 1.22838836 +4 +Lattice="3.8118 0.0 0.0 -1.7154991188416968 3.9304100910278255 0.0 -1.4613116860297046 -0.7919215812756615 4.195471357247345" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=9 RSS_min_vol_per_atom=8.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 0.90760670 3.96992166 2.08831643 +Li -0.83923231 2.39142039 3.40997843 +Cu 2.25089649 2.21469125 0.90923920 +Cu 0.37683870 0.98835458 0.38575094 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_1.wide.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_1.wide.xyz index 13c5cdec..f3898cbc 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_1.wide.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_1.wide.xyz @@ -1,80 +1,82 @@ +8 +Lattice="2.66689 0.0 0.0 -0.12911521523034158 4.4427542243630835 0.0 0.0 0.0 9.23632" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=10 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="11 P2_1/m -P 2yb @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 1.20432763 3.16924095 3.65906700 +Li 1.33344715 1.27351328 8.27722700 +Li 1.33344715 1.27351328 5.57725300 +Li 1.20432763 3.16924095 0.95909300 +Cu 2.53777398 3.60696242 8.12652166 +Cu 0.00000081 0.83579181 3.50836166 +Cu 0.00000081 0.83579181 1.10979834 +Cu 2.53777398 3.60696242 5.72795834 +8 +Lattice="4.78581 0.0 0.0 -2.392904999999999 4.144633037685605 0.0 0.0 0.0 6.61169" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 1.60359691 -0.00470292 5.26451981 +Li 1.58703322 2.75822883 5.26451981 +Li 3.98808415 1.39110753 5.26451981 +Li 2.39290524 1.38154421 0.88833014 +Cu -1.04509480 4.04205627 2.77539903 +Cu 1.63016629 3.02868355 2.77539903 +Cu -0.58507078 1.21852584 2.77539903 +Cu 0.00000000 0.00000000 0.81377474 +8 +Lattice="4.67111 0.0 0.0 0.0 5.699 0.0 -2.3355542031371526 0.0 5.43709415167775" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=12 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="67 Cmme -C 2b 2 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li -1.16777692 2.17215846 3.96601873 +Li 1.16777808 3.52684154 3.96601873 +Li 3.50333272 3.52684154 1.47107542 +Li 1.16777772 2.17215846 1.47107542 +Cu 0.00000040 0.00000000 2.71854708 +Cu 2.33555540 0.00000000 2.71854708 +Cu 3.50333250 1.16244213 0.00000000 +Cu 1.16777750 4.53655787 0.00000000 6 -Lattice="4.40722 0.0 0.0 1.6885112822306176 4.573136741863283 0.0 0.1124914802579801 0.655482862739517 5.711207221203252" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=10 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 0.22528013 2.05964769 5.41456940 -Li 5.86631097 3.50535095 0.73408431 -Li 2.14897850 2.47950266 3.56712123 -Cu 4.35472706 3.31066682 2.71579326 -Cu 0.21843589 0.64488672 3.07240846 -Cu 3.94792431 4.90480410 5.00857396 -6 -Lattice="4.99904 0.0 0.0 0.0 5.11396 0.0 0.0 -2.5569799999999985 4.428819273937468" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=11 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="145 P3_2 P 32 @ 0.01" pbc="T T T" -Li 1.52626190 2.08815746 3.29539806 -Li -0.14008460 1.21598283 0.16069838 -Li 3.19260840 4.36679970 0.97272284 -Cu 0.49614022 -0.66851577 1.94328352 -Cu 3.82883372 1.20830499 2.87822587 -Cu 2.16248722 -0.53978922 4.03612916 +Lattice="3.56965 0.0 0.0 0.0 3.56965 0.0 0.0 0.0 9.18447" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="123 P4/mmm -P 4 2 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 0.00000000 0.00000000 7.44184632 +Li 3.56965000 0.00000000 1.74262368 +Li 0.00000000 0.00000000 4.59223500 +Cu 1.78482500 1.78482500 2.29223798 +Cu 1.78482500 1.78482500 6.89223202 +Cu 1.78482500 1.78482500 4.59223500 6 -Lattice="2.92108 0.0 0.0 -1.4480204756873618 4.288777898060256 0.0 -1.2570726487045512 -1.8248432462294888 8.759255363475228" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=12 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -1.48328338 3.11326870 3.19954401 -Li -0.29167779 1.32492586 1.56492156 -Li -0.00775724 1.25468573 6.45891811 -Cu 1.44009417 0.26527960 4.64380244 -Cu -0.23834904 -0.63383379 8.08082651 -Cu -1.46850624 3.15074146 5.73454959 +Lattice="4.76575 0.0 0.0 0.0 4.76878 0.0 0.0 -1.3207515932910372 4.582235035135057" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=14 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="35 Cmm2 C 2 -2 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 3.59565019 2.53571733 3.36982513 +Li 3.59565019 0.91231108 1.21240990 +Li 1.18561375 1.72401420 2.29111752 +Cu 1.97917308 2.38439000 0.00000000 +Cu 1.97917308 4.10840420 2.29111752 +Cu 5.58261385 0.00000000 0.00000000 8 -Lattice="5.43399 0.0 0.0 2.7169950000000003 4.705973383910601 0.0 2.7169961181281455 1.568658440188453 4.723622224204864" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=13 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 5.40252722 1.56026172 2.39608855 -Li 6.81549123 3.89859496 2.39608855 -Li 4.08395325 3.95309107 2.39608855 -Li 2.71699550 1.56865808 2.11683603 -Cu 3.13409608 2.85990597 4.43597064 -Cu 6.82418230 1.28425384 4.43597064 -Cu 6.34369396 5.26778831 4.43597064 -Cu 5.43399075 3.13731603 4.33614397 -8 -Lattice="5.12777 0.0 0.0 0.36021454804894065 5.1151022132772574 0.0 1.3312074404547003 1.2407582538514588 5.700122453033577" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=14 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="9 Cc C -2yc @ 0.01" pbc="T T T" -Li 3.27460097 5.22330209 3.58673479 -Li 4.77482808 2.27920671 0.73667357 -Li 1.29815573 5.24796491 1.74736513 -Li 5.99179650 1.54666988 4.59742635 -Cu 3.91628148 4.56793448 1.26099192 -Cu 5.49736359 4.20609838 4.11105315 -Cu 2.23781250 2.97809137 2.21289470 -Cu 3.79353933 2.64345892 5.06295593 +Lattice="5.22791 0.0 0.0 2.6139550000000003 4.527502868698704 0.0 2.6139517267603787 1.5091657330937913 5.493450700772868" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=15 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 4.18330192 1.57016664 4.02308687 +Li 4.49606059 4.64707208 4.02308687 +Li 7.00435952 2.83776241 4.02308687 +Li 5.22790946 3.01833494 0.46182286 +Cu 6.36446792 1.44891642 2.04143055 +Cu 3.30047325 2.81875452 2.04143055 +Cu 6.01878518 4.78733269 2.04143055 +Cu 5.22790682 3.01833341 5.77283332 4 -Lattice="3.20529 0.0 0.0 1.0555136708070725 4.14155212623714 0.0 1.4408111166209112 0.8214623196947052 4.717463646276821" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=15 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="2 P-1 -P 1 @ 0.01" pbc="T T T" -Li 4.09898558 4.13686737 3.42330864 -Li 1.60262921 0.82614707 1.29415501 -Cu 1.05554663 3.17082189 0.62054885 -Cu 4.64606816 1.79219255 4.09691480 -6 -Lattice="4.48416 0.0 0.0 0.0050649945769048275 5.404147626437488 0.0 0.0050649945769048275 2.5437027586006065 4.7680591275924415" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=16 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="5 C2 C 2y @ 0.01" pbc="T T T" -Li 0.54694693 5.05487651 2.98571190 -Li 3.94734306 2.93426525 1.71351886 -Li 2.24714499 4.86615716 0.89677322 -Cu -0.37715314 7.13953839 4.01056282 -Cu 4.87144313 1.04880418 0.35662126 -Cu 2.24714499 3.29833531 3.51016646 +Lattice="3.10942 0.0 0.0 -0.05844810755371597 3.9199542817261768 0.0 0.0 0.0 5.51814" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=16 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="6 Pm P -2y @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 2.94321010 1.61828609 4.10875241 +Li 2.94321010 1.61828609 1.40938759 +Cu 1.38651207 3.55707627 1.14977345 +Cu 1.38651207 3.55707627 4.36836655 4 -Lattice="3.67379 0.0 0.0 1.2093991789870775 3.863890424619386 0.0 0.09767898718379435 1.2181934369184615 5.411560979173341" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=17 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="2 P-1 -P 1 @ 0.01" pbc="T T T" -Li 4.15129487 3.66024221 1.96255292 -Li 0.82957330 1.42184165 3.44900806 -Cu 2.31322992 2.11238091 1.26141268 -Cu 2.66763825 2.96970295 4.15014830 +Lattice="3.04284 0.0 0.0 -1.5214199999999993 2.6351767396514414 0.0 0.0 0.0 8.78681" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=17 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="156 P3m1 P 3 -2\" @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li -0.00000015 1.75678458 1.10040561 +Li -0.00000015 1.75678458 6.32989842 +Cu 0.00000000 0.00000000 8.10854911 +Cu 1.52142015 0.87839216 4.55123105 +6 +Lattice="3.1151 0.0 0.0 0.0 6.22368 0.0 0.0 -3.1118399999999986 5.389864985025136" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=18 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="144 P3_1 P 31 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 3.11671736 1.37709531 3.11673632 +Li 1.03998423 2.83595982 -0.36576917 +Li 2.07835080 5.12246580 2.63889730 +Cu 1.55682948 3.10982571 4.02720309 +Cu 2.59519604 1.18110696 0.67958652 +Cu 0.51846260 5.04458733 0.68307538 4 -Lattice="3.21794 0.0 0.0 -1.6089699999999993 2.7868177878540967 0.0 0.0 0.0 7.88871" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=18 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="156 P3m1 P 3 -2\" @ 0.01" pbc="T T T" -Li -0.00000016 1.85787862 7.36818294 -Li -0.00000016 1.85787862 3.42382794 -Cu 1.60897016 0.92893917 5.69537330 -Cu 1.60897016 0.92893917 1.75101830 -8 -Lattice="2.79523 0.0 0.0 0.0 6.49864 0.0 0.0 0.0 8.51858" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=19 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="40 Ama2 A 2 -2a @ 0.01" pbc="T T T" -Li 0.70008408 2.28983934 1.38237046 -Li 2.09514592 2.28983934 7.13620954 -Li 0.69753092 5.53915934 5.64166046 -Li 2.09769908 5.53915934 2.87691954 -Cu 2.09898852 1.50177852 3.31526352 -Cu 0.69624148 1.50177852 5.20331648 -Cu 2.09385648 4.75109852 7.57455352 -Cu 0.70137352 4.75109852 0.94402648 +Lattice="2.90802 0.0 0.0 -0.7690318249562565 3.6811380881874625 0.0 -1.1308075736782606 -0.412245424674208 7.322114946212403" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=19 RSS_min_vol_per_atom=8.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 1.00081026 0.49880510 6.04507733 +Li 0.79630373 2.39873965 4.09070087 +Cu -0.65196602 0.78251103 2.82628292 +Cu -0.00128584 3.12900289 1.57190139 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_3.narrow.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_3.narrow.xyz index 74214451..1a616609 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_3.narrow.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_3.narrow.xyz @@ -1,84 +1,88 @@ 4 -Lattice="3.99225 0.0 0.0 1.314207516108501 3.769737214595193 0.0 1.314207516108501 0.933620398568292 3.652296759366783" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=40 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" pbc="T T T" -Li 5.46544770 3.88268473 3.01501992 -Cu 2.15304150 0.12248077 1.54740546 -Cu 0.82441321 1.99271921 1.54740619 -Cu 2.15304097 1.52953296 -0.26456836 +Lattice="3.94095 0.0 0.0 1.0191012785331899 3.80690418668398 0.0 1.0191012785331899 0.7821735514497137 3.7256843696164816" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=40 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 3.33869900 2.56249512 2.08038490 +Cu 2.84359421 0.65858561 3.62310734 +Cu 4.29124783 1.79496150 -0.09987554 +Cu 1.37151774 4.07519519 1.77718684 8 -Lattice="4.87954 0.0 0.0 0.7013435981714233 4.82887437907676 0.0 0.7013435981714233 0.6068394139682728 4.790592207082399" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=41 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" pbc="T T T" -Li 5.33254919 4.61400237 4.06640317 -Li 0.94967800 0.82171142 0.72418903 -Cu 3.41282803 1.64332973 1.08720382 -Cu 1.76228753 3.19268231 1.49367407 -Cu 2.11679747 1.47333511 2.97966308 -Cu 2.86939916 3.79238406 3.70338838 -Cu 4.51993966 2.24303148 3.29691813 -Cu 4.16542973 3.96237869 1.81092913 -4 -Lattice="3.32002 0.0 0.0 0.0 4.41104 0.0 0.0 -2.205519999999999 3.820072697109311" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=42 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="189 P-62m P -6 -2 @ 0.01" pbc="T T T" -Li 0.07441559 0.00000000 0.00000000 -Cu 1.73442526 1.27731809 2.21237982 -Cu 1.73442526 -0.92820191 1.60769287 -Cu 1.73442526 1.85640383 0.00000000 +Lattice="4.9507 0.0 0.0 2.4753500000000006 4.28743196651562 0.0 2.475347708853642 1.4291426660445732 5.335103031925816" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=41 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 4.95069852 2.85828712 4.01809924 +Li 4.95069919 2.85828751 1.31700379 +Cu 3.80097131 5.04574011 4.39656931 +Cu 7.41995157 2.76025290 4.39656931 +Cu 3.63117146 0.76886766 4.39656931 +Cu 6.10042640 0.67083452 0.93853372 +Cu 2.48144614 2.95632173 0.93853372 +Cu 6.27022625 4.94770698 0.93853372 8 -Lattice="4.27861 0.0 0.0 0.0 5.42842 0.0 0.0 -2.7142099999999987 4.701149622411523" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=43 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="143 P3 P 3 @ 0.01" pbc="T T T" -Li 3.86143312 2.71421027 1.56704972 -Li 2.13449670 -0.00000027 3.13409990 -Cu 4.30209058 1.28415708 -0.45022581 -Cu 4.30209058 5.17624872 1.33722509 -Cu 4.30209058 1.68222502 3.81414987 -Cu 2.14743265 1.24134421 0.48516099 -Cu 2.14743265 4.38758615 0.83245513 -Cu 2.14743265 2.51369964 3.38353350 +Lattice="4.19473 0.0 0.0 0.0 5.14047 0.0 -1.5449252781792515 -2.5702336920841766 5.272898695491703" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=42 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="5 C2 C 2y @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 1.39150767 2.66065151 4.21092899 +Li 1.25829705 0.09041573 1.06196971 +Cu 2.80827878 3.56192885 2.20256466 +Cu -0.15847406 0.99169407 3.07033404 +Cu -0.49615643 -0.50968027 4.80065209 +Cu 3.14596115 2.06055315 0.47224661 +Cu 1.93890664 0.13499089 3.46725096 +Cu 0.71089808 2.70522548 1.80564774 4 -Lattice="2.74785 0.0 0.0 0.0 4.90155 0.0 0.0 -2.4507749999999993 4.2448668179196165" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=44 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="174 P-6 P -6 @ 0.01" pbc="T T T" -Li 2.49107358 2.45077525 1.41495546 -Cu 1.11618711 3.60872060 -0.33138147 -Cu 1.11618711 0.35942993 1.28531384 -Cu 1.11618711 3.38417447 3.29093445 +Lattice="2.81175 0.0 0.0 1.076505784304082 3.3205709750673686 0.0 0.10285737635105664 0.18042156595921752 6.075811585974915" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=43 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 0.98908977 2.85426190 2.96786687 +Cu 2.17309100 1.62160744 1.14339362 +Cu 0.88434215 0.20470398 -0.13003573 +Cu 2.39275859 1.69745012 4.68294575 8 -Lattice="2.82398 0.0 0.0 -0.6722761159463213 4.012957672132629 0.0 0.0 0.0 9.70413" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=45 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="11 P2_1/m -P 2yb @ 0.01" pbc="T T T" -Li 0.40492398 2.22629501 7.27809750 -Li 1.74677991 1.78666266 2.42603250 -Cu 1.38339293 0.32805969 5.97148686 -Cu 0.76831095 3.68489798 1.11942186 -Cu 0.76831095 3.68489798 3.73264314 -Cu 1.38339293 0.32805969 8.58470814 -Cu -0.33613806 2.00647884 0.00000000 -Cu -0.33613806 2.00647884 4.85206500 +Lattice="2.85816 0.0 0.0 1.336372081329187 5.462383817587693 0.0 1.2149380486418278 2.067608914758405 7.22416572274432" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=44 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 1.21120883 1.19575482 3.28707920 +Li 2.64205859 0.91990330 1.01185566 +Cu 1.59142892 3.93234583 0.77198302 +Cu 1.89002525 3.58764489 3.02631572 +Cu 2.63604963 3.00779370 6.04501500 +Cu 3.31911204 4.61636681 4.50602641 +Cu 2.53204868 6.67071560 5.81330566 +Cu 4.22934008 4.84588399 6.60573596 8 -Lattice="5.07964 0.0 0.0 1.8673219173828635 4.723965641964555 0.0 1.8673219173828635 1.2697873811761486 4.550108942988882" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=46 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 0.05162438 0.03510481 0.02664953 -Li 2.86200766 1.94617820 1.47742538 -Cu 5.96223525 4.79864991 4.53586164 -Cu 7.45433580 3.46453918 3.40281899 -Cu 6.65442234 5.38517753 2.42236607 -Cu 4.08831643 4.34566897 2.14699530 -Cu 4.51239477 2.61244110 3.60862907 -Cu 5.54428932 2.66055450 1.54630675 +Lattice="4.06181 0.0 0.0 0.0 5.26514 0.0 0.0 0.0 5.3466" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=45 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="18 P2_12_12 P 2 2ab @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 4.06181000 2.63257000 4.44006740 +Li 2.03090500 0.00000000 0.90653260 +Cu 1.26103156 4.31943714 3.09313161 +Cu 2.80077844 0.94570286 3.09313161 +Cu 3.29193656 3.57827286 2.25346839 +Cu 0.76987344 1.68686714 2.25346839 +Cu 4.06181000 5.26514000 -0.55133979 +Cu 2.03090500 2.63257000 5.89793979 8 -Lattice="4.82723 0.0 0.0 0.31860792145938194 4.816704108130717 0.0 0.31860792145938194 0.29822938607851907 4.807462709014243" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=47 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 2.72379237 2.54957543 2.39631440 -Li 4.38231562 4.10201759 3.85543558 -Cu 1.98026179 0.19129800 2.78803800 -Cu 2.91914131 1.79149837 0.01830778 -Cu 0.32158256 2.90424893 1.78692764 -Cu 0.44885471 1.46921462 3.95873161 -Cu 4.06291522 0.18108813 1.22128831 -Cu 1.49563637 3.97286281 0.10512383 -4 -Lattice="2.64429 0.0 0.0 -0.8951004401495019 4.341436140788457 0.0 -1.113468372465792 -1.3057956521620797 5.028659038591997" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=48 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li -0.03049290 0.26364963 3.95633370 -Cu 1.22691509 -0.34456409 1.69442225 -Cu -0.23830453 1.52867027 1.05844070 -Cu -1.35405725 2.25829164 3.15725565 +Lattice="3.40068 0.0 0.0 0.8046089694089456 5.352886130560473 0.0 0.7611964723353115 1.8360467741024138 6.366213514068814" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=46 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 3.21643147 3.39291076 2.41510395 +Li 2.27381506 4.45152622 4.71304346 +Cu 3.84825448 5.83916598 3.22596411 +Cu 3.97489141 6.09312743 5.52939703 +Cu 1.53351261 1.62249634 1.88276499 +Cu 4.03662126 5.79333976 0.87850436 +Cu 4.34333474 2.35972961 4.39312277 +Cu 1.51607164 3.68595087 0.60601132 8 -Lattice="4.8671 0.0 0.0 0.0 5.01915 0.0 -2.2467135841010366 0.0 4.539405156175848" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="7 Pc P -2yc @ 0.01" pbc="T T T" -Li 1.25336762 3.98111198 1.40637581 -Li -1.18018238 1.03803802 1.40637581 -Cu 1.47650000 2.41418756 3.34157053 -Cu -0.95705000 2.60496244 3.34157053 -Cu 3.64583981 3.64559335 0.74327948 -Cu 1.21228981 1.37355665 0.74327948 -Cu 1.96879648 0.18823168 3.65349575 -Cu -0.46475352 4.83091832 3.65349575 +Lattice="3.19716 0.0 0.0 -0.5082069973656897 3.156510369605737 0.0 -1.5425955876171975 -1.4094805027087594 11.213443780857325" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=47 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="5 C2 C 2y @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 2.04904585 2.02736139 2.53466777 +Li 0.13328126 0.93577344 8.67877601 +Cu 0.31379381 0.89560895 6.17568194 +Cu -1.21646079 2.19919529 5.03776185 +Cu -1.46630503 2.29842605 7.32198632 +Cu 0.45147698 0.66471446 3.89145746 +Cu 1.73049843 -0.30011221 10.15236381 +Cu 1.08319349 0.25130926 1.06107997 +8 +Lattice="3.86198 0.0 0.0 -1.8379286030700668 5.588323030213707 0.0 -1.8354796725356246 -2.0095523256354353 5.24400048266986" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=48 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 1.80025437 -0.28154714 1.23484098 +Li 1.87539915 3.49175268 1.60693952 +Cu -2.37409664 3.35791772 4.05470155 +Cu 1.84804290 1.26851694 3.16977123 +Cu -0.09124689 0.09000427 2.79921494 +Cu 0.04614885 -0.25489726 5.05813842 +Cu -0.07501270 2.38525780 2.69858205 +Cu -0.05158408 2.92384073 0.17116732 +4 +Lattice="3.06405 0.0 0.0 -0.6117757950541192 4.423636979249756 0.0 -0.6117757950541192 -1.6107759321171295 4.119947210911579" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=49 RSS_min_vol_per_atom=7.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="8 Cm C -2y @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 0.98391652 0.04675031 0.06847435 +Cu 1.76666878 0.61747961 3.82692462 +Cu 1.76666878 3.33935768 1.96858411 +Cu 2.59401623 1.19932097 1.75662395 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_3.wide.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_3.wide.xyz index 3121e510..911f42fe 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_3.wide.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_1__29_3.wide.xyz @@ -1,92 +1,84 @@ 8 -Lattice="5.00649 0.0 0.0 0.2365196503574264 5.000899976513708 0.0 0.2365196503574264 0.22559773732952207 4.995808867041112" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" pbc="T T T" -Li 4.65730456 4.44224135 4.24616826 -Li 0.82222474 0.78425637 0.74964060 -Cu 1.30782219 3.22888253 0.99122193 -Cu 1.19638900 1.25270036 3.18087996 -Cu 3.28706223 1.04226335 1.10793102 -Cu 4.17170711 1.99761519 4.00458693 -Cu 4.28314030 3.97379736 1.81492890 -Cu 2.19246707 4.18423436 3.88787784 -4 -Lattice="3.79535 0.0 0.0 0.1679054339168019 3.79163413157984 0.0 0.1679054339168019 0.16063460575073144 3.788229917942748" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=51 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="160 R3m R 3 -2\" @ 0.01" pbc="T T T" -Li 0.90788911 0.86857469 0.83252451 -Cu 2.71547936 1.00637055 2.55755145 -Cu 2.71547936 2.59789065 0.89711497 -Cu 1.12551745 2.66829914 2.55755145 -8 -Lattice="2.66922 0.0 0.0 0.0 7.64625 0.0 0.0 -3.8231249999999983 6.621846743686765" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=52 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="143 P3 P 3 @ 0.01" pbc="T T T" -Li 1.06470301 3.82312538 2.20728203 -Li 1.70480893 -0.00000038 4.41456472 -Cu 2.39930901 1.80203303 2.82696968 -Cu 2.39930901 -2.27591472 3.64775553 -Cu 2.39930901 0.47388055 6.76896895 -Cu 2.11193998 0.08347144 1.32564935 -Cu 2.11193998 -2.71681470 5.88673368 -Cu 2.11193998 2.63334327 6.03131045 +Lattice="4.83892 0.0 0.0 0.9662498676294864 4.7414668573877 0.0 0.9662498676294864 0.7892002866044079 4.675325749862733" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=50 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 4.93410401 4.03000966 3.40675138 +Li 0.29662949 0.24227696 0.20480779 +Cu 3.13808468 1.75711848 0.56468070 +Cu 2.34835313 1.01020692 2.59203099 +Cu 1.45878802 2.90530070 1.63861845 +Cu 3.74193030 4.03434033 1.09142160 +Cu 4.70029069 1.55239690 2.63940840 +Cu 2.45970045 3.31758433 3.79640004 8 -Lattice="3.51557 0.0 0.0 0.2602640907827145 4.719899722234473 0.0 0.6392167770414553 0.8190420377289924 6.064416767116314" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=53 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.12745453 1.83914354 3.31482719 -Li 1.61990367 2.40220976 -0.59886116 -Cu -0.13933977 1.39250378 0.86598598 -Cu 3.89232093 4.16409858 3.82431521 -Cu 1.60989536 5.62417483 5.23238546 -Cu 1.36965726 2.84470079 1.84888664 -Cu 1.70177065 5.09474543 2.19084758 -Cu 3.12109681 3.86963818 0.76531848 +Lattice="4.96366 0.0 0.0 1.2113972994968925 4.813568029889225 0.0 1.2113972994968925 0.9443059439833007 4.7200342649740845" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=51 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 2.08167944 1.62270650 1.33021846 +Li 4.02603288 3.13836491 2.57268394 +Cu 1.31992003 3.96295584 1.84153128 +Cu 4.16525408 1.86711883 -0.05450696 +Cu 2.82720433 0.64957357 3.52468653 +Cu 4.44279335 0.52657289 5.17132901 +Cu 1.59492840 5.89084683 3.08422804 +Cu 6.10196587 3.04568474 -0.49814911 8 -Lattice="5.25288 0.0 0.0 1.7842319556334416 4.940573309130881 0.0 1.7842319556334416 1.2526628584108532 4.7791317606919375" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" pbc="T T T" -Li 7.68995980 5.39892080 4.16618278 -Li 1.13138411 0.79431536 0.61294898 -Cu 4.77219511 4.55701992 3.86398155 -Cu 5.90704413 4.48329602 1.86481004 -Cu 6.22317463 2.82642930 3.42841435 -Cu 4.04914881 1.63621625 0.91515021 -Cu 2.91429978 1.70994014 2.91432172 -Cu 2.59816928 3.36680686 1.35071741 +Lattice="3.28099 0.0 0.0 -1.2746014518578197 4.463601776516576 0.0 0.0 0.0 8.50296" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=52 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="4 P2_1 P 2yb @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 1.78658788 3.77436542 3.71443220 +Li 0.21980066 0.68923636 7.96591220 +Cu 0.14315102 2.93547164 5.40696934 +Cu 1.86323753 1.52813014 1.15548934 +Cu 0.14981640 3.82555088 1.82539930 +Cu 1.85657215 0.63805090 6.07687930 +Cu 0.46567819 1.76915704 2.96654755 +Cu 1.54071036 2.69444473 7.21802755 +4 +Lattice="2.64498 0.0 0.0 0.0 3.47213 0.0 0.0 0.0 6.34542" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=53 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="47 Pmmm -P 2 2 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 1.32249000 0.00000000 0.00000000 +Cu 0.00000000 1.73606500 5.12596607 +Cu 0.00000000 1.73606500 1.21945393 +Cu 1.32249000 1.73606500 3.17271000 +4 +Lattice="4.29293 0.0 0.0 2.1464650000000005 3.71778643666833 0.0 2.146465323811922 1.23926233250901 3.9959009185035246" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=54 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 6.43939551 3.71778673 3.62902327 +Cu 7.25049531 0.18551092 1.52209780 +Cu 0.82833943 1.06370413 1.52209780 +Cu 4.79995499 6.18635767 1.52209780 +4 +Lattice="3.68267 0.0 0.0 -0.3773470892549662 3.663286434764664 0.0 -0.3773470892549662 -0.41821344255713444 3.6393357937397472" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=55 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="155 R32 R 3 2\" @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 1.46398791 1.62253650 1.81966790 +Cu 1.46398791 3.54158590 0.10851626 +Cu -0.44496067 1.42589990 3.53081953 +Cu 3.37293649 -0.09987631 1.81966790 8 -Lattice="3.00262 0.0 0.0 1.0774707259619483 5.236906376353795 0.0 1.2687132500672185 2.080019267447378 6.585493084329491" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=55 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 3.46190285 2.79434966 0.92127756 -Li 4.94446440 5.01231865 1.33571646 -Cu 1.56309725 5.57523362 3.74186795 -Cu 2.36563676 0.91352734 -0.30761892 -Cu 2.80632485 3.67288544 3.27732398 -Cu 3.06441015 5.04183485 5.40063051 -Cu 1.96064555 1.65624255 2.56461491 -Cu 2.13304683 2.02761863 4.82778481 +Lattice="5.02215 0.0 0.0 2.5110750000000004 4.349309481616018 0.0 2.511074703184333 1.449769655838734 4.491987075942778" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 2.51107453 1.44976956 3.26392498 +Li 2.51107522 1.44976995 0.45389688 +Cu 3.67475718 3.70959640 3.00209109 +Cu 4.99431579 1.32763487 3.00209109 +Cu 6.39737568 3.66138692 3.00209109 +Cu 6.15804728 3.58749368 0.71577748 +Cu 3.85841509 3.53927854 0.71577748 +Cu 5.04998673 1.57184622 0.71577748 8 -Lattice="3.74026 0.0 0.0 0.5211731516991118 3.791780446023743 0.0 0.6704523624334316 1.096156928370094 9.799607553274452" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=56 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.58429153 2.02217449 1.57761236 -Li 1.65243824 0.93062845 5.78235447 -Cu 2.57724852 3.58865430 3.52596446 -Cu 0.69298377 2.99421006 4.74743556 -Cu 1.88442203 3.21777526 7.75781914 -Cu 4.65214547 4.60902998 9.31733555 -Cu 3.92620360 1.13532030 3.49144142 -Cu 3.52255443 1.66766831 7.26876875 +Lattice="3.34252 0.0 0.0 -0.38294880347014026 5.752347140109052 0.0 -1.3766328944528257 -0.9678192843850983 5.666820772415761" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=57 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="2 P-1 -P 1 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 0.83565058 1.05867125 -0.05877116 +Li 0.74728772 3.72585660 5.72559194 +Cu 1.87750763 1.70626079 2.11960064 +Cu -0.29456933 3.07826706 3.54722013 +Cu 0.20635252 3.05888986 1.30251479 +Cu 1.37658578 1.72563800 4.36430598 +Cu 3.43057110 0.00980306 2.12184527 +Cu -1.84763280 4.77472479 3.54497550 4 -Lattice="4.42886 0.0 0.0 -1.802577207462067 4.045431535786789 0.0 -1.3131410625210647 -2.0227152538001327 3.714711893480478" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=57 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="71 Immm -I 2 2 @ 0.01" pbc="T T T" -Li 1.55785947 -1.01135763 1.85735595 -Cu 2.09207113 1.51703695 0.92867797 -Cu -0.77892940 0.50567933 2.78603392 -Cu 0.00000000 0.00000000 0.00000000 -8 -Lattice="3.01412 0.0 0.0 0.08011405003635179 6.542329500368105 0.0 1.1461357533649088 0.07030525331758129 6.886916172447187" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.06541543 4.92890645 4.52618392 -Li 3.40374426 5.21244493 2.19756605 -Cu 1.53972907 4.64445375 0.05156372 -Cu 0.68405720 2.95795297 3.85004922 -Cu 1.89692830 3.23870298 1.90779974 -Cu 1.33567432 0.47231747 0.79998556 -Cu 1.33279674 0.77155771 4.14807639 -Cu 2.82992694 1.10956501 2.43475764 +Lattice="3.43369 0.0 0.0 0.0 4.33793 0.0 0.0 -2.168964999999999 3.756757579838631" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=58 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="189 P-62m P -6 -2 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 1.97299862 2.16896522 1.25225240 +Cu 0.25615671 3.05992160 2.79543487 +Cu 0.25615671 0.38705159 1.25225240 +Cu 0.25615671 3.05992181 -0.29092969 8 -Lattice="5.66816 0.0 0.0 -2.658433973371427 5.0060729713843175 0.0 -2.2123204134970447 -2.077701692118899 4.787152791815876" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=59 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="24 I2_12_12_1 I 2b 2c @ 0.01" pbc="T T T" -Li -1.78251501 -0.63221575 5.10424135 -Li 2.80297741 0.01869970 2.07648784 -Cu -2.13993655 4.06552285 2.40956070 -Cu 1.45145738 1.90632344 4.77116849 -Cu -0.25794478 0.78390301 3.71851428 -Cu -2.32951921 2.02936454 3.46221491 -Cu 2.37084240 -1.92592727 3.59036459 -Cu 2.58986020 2.35126207 1.19678820 +Lattice="3.80158 0.0 0.0 -0.6000777976203626 3.7539202353277425 0.0 0.0 0.0 7.24894" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=59 RSS_min_vol_per_atom=7.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="63 Cmcm -C 2c 2 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 1.78670662 1.71836938 1.81223500 +Li 1.41479558 2.03555086 5.43670500 +Cu -0.30003890 1.87696012 0.00000000 +Cu 1.90079000 0.00000000 0.00000000 +Cu -0.30003890 1.87696012 3.62447000 +Cu 1.90079000 0.00000000 3.62447000 +Cu 3.31649046 0.41370491 5.43670500 +Cu -0.11498826 3.34021533 1.81223500 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_3__29_1.narrow.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_3__29_1.narrow.xyz index f3383685..72e14aaa 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_3__29_1.narrow.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_3__29_1.narrow.xyz @@ -1,92 +1,96 @@ 8 -Lattice="4.81048 0.0 0.0 -1.9532522972209114 4.7560414783201 0.0 -1.0510668487215593 -0.7853460491712879 6.004796709587226" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=60 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.28362756 1.67379342 1.13779549 -Li -1.13004777 2.15298994 5.02143919 -Li -2.03195020 3.86199554 2.90134063 -Li 0.34036459 3.47058066 1.67294957 -Li 1.22041151 1.77233650 3.61767505 -Li 0.46659370 4.24185950 4.40697375 -Cu -0.07920611 -0.16434265 5.29298631 -Cu -0.12200091 1.00470506 1.27559957 +Lattice="5.24045 0.0 0.0 0.8139886477276795 5.1768464033492885 0.0 0.8139886477276795 0.6960008100730736 5.129846153272833" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=60 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 5.52994350 1.63514170 3.81958085 +Li 2.47425100 4.48520572 4.64802894 +Li 4.81508903 4.84077809 1.10677303 +Li 1.56262574 3.36424939 2.18274236 +Li 3.56613688 2.30020683 0.71836878 +Li 2.82621004 1.13744135 3.04024693 +Cu 1.18949897 1.01708082 0.88840522 +Cu 3.94384065 3.37218006 2.94554997 8 -Lattice="5.63869 0.0 0.0 2.282603380135917 5.156020434898614 0.0 2.282603380135917 1.4857611134897133 4.937313099119185" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=61 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 6.72820436 5.12126803 1.12931508 -Li 7.40654028 2.25685513 3.58067573 -Li 5.06191776 5.11710696 4.57861088 -Li 5.40768897 2.92527322 0.24605100 -Li 4.86396267 1.31927319 3.53019121 -Li 3.17532922 4.50817928 2.73028724 -Cu 5.49379536 3.57594648 2.65825777 -Cu 3.25017683 2.11556085 1.57264827 +Lattice="5.56911 0.0 0.0 0.0 5.56911 0.0 -2.784553474876955 -2.784553474876955 4.417137694661708" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=61 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="45 Iba2 I 2 -2c @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 3.47183518 -1.38628493 2.21807364 +Li 0.68727961 4.17084145 2.19906405 +Li 3.47183461 1.39827006 2.19906405 +Li 0.68728018 1.38628646 2.21807364 +Li 2.44477580 2.78455500 0.00000000 +Li -0.33977920 2.78455500 0.00000000 +Cu 4.64107184 0.00000000 0.00000000 +Cu 1.85651684 0.00000000 0.00000000 8 -Lattice="3.14001 0.0 0.0 -0.3864256477455437 5.6831175736882695 0.0 -0.3943597643402847 -2.497234863498987 8.166840884754317" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=62 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.63172654 0.89725280 3.71044409 -Li 1.63179872 3.91344319 3.87824163 -Li -0.22153225 -2.15083161 7.70284754 -Li 0.06175676 2.31674951 5.38682783 -Li 0.23084676 -0.35497490 5.73807876 -Li 1.32827158 1.11554103 7.71880636 -Cu 0.06182855 2.47370991 2.56968995 -Cu 1.63517928 1.42037022 1.25591149 +Lattice="5.19478 0.0 0.0 0.0 5.19478 0.0 0.0 0.0 5.2749" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=62 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="137 P4_2/nmc P 4n 2n -1n @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 0.00000000 2.59739000 1.64337927 +Li 2.59739000 0.00000000 3.63152073 +Li 0.00000000 2.59739000 4.28082927 +Li 2.59739000 0.00000000 0.99407073 +Li 0.00000000 0.00000000 0.00000000 +Li 2.59739000 2.59739000 2.63745000 +Cu 0.00000000 0.00000000 2.63745000 +Cu 2.59739000 2.59739000 0.00000000 8 -Lattice="3.35554 0.0 0.0 0.06781184910407788 5.9098009602034045 0.0 0.29536277272384404 0.40294242067170394 7.1373758247490455" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=63 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 1.14373960 5.17047589 1.57735435 -Li 2.75383029 0.97879867 0.34255336 -Li 2.82322096 3.09890328 2.01299479 -Li 1.07531051 2.69327806 -0.89766633 -Li 2.87804319 6.35165900 3.38465425 -Li 1.27936924 6.11716102 5.54779515 -Cu 1.32067023 3.86108951 3.85999562 -Cu 3.04822439 4.80262926 6.96356645 -4 -Lattice="2.81466 0.0 0.0 0.451008024315677 5.136387308654096 0.0 1.2061872273230636 2.2517112371947077 4.749260473645743" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.26827506 6.72170009 3.86417737 -Li 3.28945109 5.47508832 1.67927914 -Li 1.25966898 2.69826401 1.17150198 -Cu 1.91934581 4.02229075 3.25837358 +Lattice="5.20678 0.0 0.0 0.0 5.20678 0.0 -2.603388672655325 -2.603388672655325 5.4972264734755" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=63 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="72 Ibam -I 2 2c @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 1.30169578 1.53336313 3.23779383 +Li 3.90508555 1.07002820 2.25943264 +Li -1.30169422 3.67341844 3.23779383 +Li 1.30169555 -1.07002711 2.25943264 +Li 3.90508500 2.60339000 0.00000000 +Li 1.30169500 2.60339000 0.00000000 +Cu 1.30169500 0.00000000 0.00000000 +Cu 3.90508500 0.00000000 0.00000000 8 -Lattice="5.18508 0.0 0.0 0.0 5.27771 0.0 -2.1818673153591206 0.0 5.142717514560525" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=65 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="6 Pm P -2y @ 0.01" pbc="T T T" -Li 3.27747848 1.31943436 1.70637836 -Li 3.27747848 3.95827564 1.70637836 -Li -0.15424982 3.95827617 3.75887806 -Li -0.15424982 1.31943383 3.75887806 -Li 2.43820781 1.31943542 4.50705654 -Li 2.43820781 3.95827458 4.50705654 -Cu 0.79657870 1.14995548 1.45347854 -Cu 0.79657870 4.12775452 1.45347854 -4 -Lattice="4.2533 0.0 0.0 0.0 4.42503 0.0 -2.126650826214828 -2.2125140173595343 3.661430176849938" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=66 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="44 Imm2 I 2 -2 @ 0.01" pbc="T T T" -Li 2.12664941 -0.40982703 1.66036815 -Li -0.00000024 1.80268851 2.00106203 -Li 4.25330000 3.91254382 0.00000000 -Cu 2.12665000 1.65697195 0.00000000 +Lattice="2.73988 0.0 0.0 0.0 7.79881 0.0 0.0 -3.899404999999998 6.753967579288119" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=64 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="147 P-3 -P 3 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 0.68238876 -2.51842487 4.39354574 +Li 0.68238876 1.35369482 2.37617547 +Li 0.68238876 1.16472888 6.73821463 +Li 2.05749124 6.41782987 2.36042184 +Li 2.05749124 2.54571018 4.37779211 +Li 2.05749124 2.73467612 0.01575295 +Cu 2.23998013 3.89940539 2.25132230 +Cu 0.49989987 -0.00000039 4.50264528 8 -Lattice="5.0043 0.0 0.0 0.0 5.64594 0.0 0.0 -2.371396174176607 5.256746628809548" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=67 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="7 Pc P -2yc @ 0.01" pbc="T T T" -Li 0.47995641 -1.41911902 4.92414859 -Li 4.52434359 -0.23342093 2.29577528 -Li 1.04989013 3.07470622 2.54927768 -Li 3.95440987 4.26040431 -0.07909564 -Li 2.98210741 1.54573819 0.49023683 -Li 2.02219259 0.36004010 3.11861015 -Cu 1.45859782 1.92625053 4.98389414 -Cu 3.54570218 3.11194862 2.35552083 +Lattice="5.41788 0.0 0.0 -2.708939999999999 4.692021714655635 0.0 0.0 0.0 5.46136" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=65 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="158 P3c1 P 3 -2\"c @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 1.29995881 0.86029203 4.98113442 +Li 2.80399535 3.13607834 4.98113442 +Li 4.02286584 0.69565134 4.98113442 +Li 2.61388465 3.13607834 2.25045442 +Li 1.39501416 0.69565134 2.25045442 +Li 4.11792119 0.86029203 2.25045442 +Cu -0.00000027 3.12801463 4.42769604 +Cu -0.00000027 3.12801463 1.69701604 +8 +Lattice="4.86251 0.0 0.0 2.4312538205304235 4.587973777459525 0.0 1.1618719736102012 -1.4586760971921414e-07 6.710264654172674" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=66 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="9 Cc C -2yc @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 3.90417846 2.62530181 4.61018265 +Li 5.75449765 1.96267184 1.25505032 +Li 3.18321851 0.43640472 6.01735870 +Li 5.03353657 4.15156887 2.66222637 +Li 8.04533112 4.10480540 6.75044773 +Li 5.03314106 0.48316816 3.39531540 +Cu 6.33541169 2.51864015 4.03768099 +Cu 3.32322082 2.06933353 0.68254866 +4 +Lattice="4.36928 0.0 0.0 -1.456427857031433 4.340318753601263 0.0 -1.456427857031433 -2.1701595974494317 3.758826173749053" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=67 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 0.90079526 3.48280147 1.30181231 +Li -0.55563136 1.47151527 2.36528836 +Li 2.35722303 1.55616117 0.09172551 +Cu 0.38949728 0.00000000 0.00000000 8 -Lattice="3.20159 0.0 0.0 0.0 7.10363 0.0 0.0 -3.551814999999998 6.151924039085253" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=68 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="194 P6_3/mmc -P 6c 2c @ 0.01" pbc="T T T" -Li 2.97014098 0.00389172 2.18100287 -Li 2.97014098 -1.66495768 5.05805227 -Li 2.97014098 1.66106489 5.06479355 -Li 1.36934598 1.88685803 1.09387177 -Li 1.36934598 5.21288060 1.08713049 -Li 1.36934598 3.55570743 3.97092117 -Cu 2.97012529 3.55181536 2.05064114 -Cu 1.36933029 -0.00000036 4.10128290 +Lattice="2.67113 0.0 0.0 0.7420973939764739 7.351921543124173 0.0 0.6392086021122282 0.9707713327302081 7.3935350555830155" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=68 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 0.83221363 3.43688280 3.52277842 +Li 2.46149172 2.42966043 6.29167283 +Li 0.38138781 2.67297042 0.97264246 +Li 2.33784963 5.72406627 7.25843816 +Li 3.59673101 6.85451741 5.15262408 +Li 2.22073669 5.76504016 3.04890236 +Cu 2.64641809 8.16376572 2.46484858 +Cu 1.28862305 6.92417550 1.03868521 8 -Lattice="5.40491 0.0 0.0 1.7478261234409012 5.138403034320834 0.0 1.752379887349027 2.03099019752506 5.104899128912512" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 6.31613831 2.39570166 3.61003050 -Li 5.17360193 4.93373469 4.03544931 -Li 4.91977632 3.37180153 1.51542453 -Li 3.99171782 2.41353116 4.98353117 -Li 6.06999876 2.48129687 -0.75920775 -Li 2.24346322 3.05292062 1.35547170 -Cu 3.45928400 5.54646359 2.32208997 -Cu 6.49452457 5.23946918 0.98444049 +Lattice="5.58308 0.0 0.0 2.255602901596111 5.107155552429473 0.0 2.255602901596111 1.4695982765952897 4.891146976133446" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=69 RSS_min_vol_per_atom=9.0 buildcell_type=narrow gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 2.42841918 5.29581773 1.82012394 +Li 5.82547881 1.76669785 -0.44534431 +Li 3.96963104 0.90150911 4.54808388 +Li 6.72813206 2.89197901 1.89215292 +Li 5.36366680 3.24692229 4.23085338 +Li 5.13709988 5.08628372 2.22518965 +Cu 4.15536827 2.70735689 2.01346755 +Cu 9.04993907 5.89632814 4.38511282 diff --git a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_3__29_1.wide.xyz b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_3__29_1.wide.xyz index a81018c9..d1acdd2e 100644 --- a/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_3__29_1.wide.xyz +++ b/tests/assets/cli_rss/run_iter_2/initial_random_configs.Z_3_3__29_1.wide.xyz @@ -1,88 +1,96 @@ 8 -Lattice="4.22579 0.0 0.0 2.1128945319629424 6.263303162461569 0.0 2.1128945319629424 0.041890104996838554 6.263163076593523" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=70 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="35 Cmm2 C 2 -2 @ 0.01" pbc="T T T" -Li 4.22578942 7.34071098 3.26204448 -Li 4.22578964 2.99412575 -1.05556657 -Li 4.22579007 -0.11658078 2.07601496 -Li 4.22578900 4.23000445 6.39362602 -Li 4.22578953 1.38062248 4.91544688 -Li 4.22578953 4.49132901 1.78386534 -Cu 2.11289453 0.43779284 5.86460356 -Cu 2.11289453 3.54849936 2.73302202 +Lattice="5.21047 0.0 0.0 -0.5466899871361017 5.215013532682838 0.0 -2.227033279557243 -2.5335681016290157 6.298703561388839" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=70 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" _ConfigSet_loc=" / 0" pbc="T T T" +Li 3.03259492 0.15960628 5.28258096 +Li 2.09478592 -2.11691913 6.39232245 +Li -1.27210629 2.59010140 1.66185751 +Li -0.00668256 -0.82056174 3.77988161 +Li -1.05025106 2.65847862 5.78928205 +Li 2.35225590 2.98832990 3.81067849 +Cu 0.83516440 3.94038905 1.62839816 +Cu 0.23100139 1.66607427 3.88119122 8 -Lattice="5.97222 0.0 0.0 2.654575846150834 5.3498260537546996 0.0 2.654575846150834 1.6462101661698876 5.090248608293262" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=71 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 5.22541657 4.62007045 0.89478681 -Li 6.46122177 1.65982137 2.22447275 -Li 4.35877427 3.67051943 4.12056388 -Li 4.54745920 2.03033005 0.35625428 -Li 3.84002732 1.31475385 2.90760294 -Li 2.88458030 3.64518199 1.82219294 -Cu 0.38117386 0.23638137 0.17198881 -Cu 9.83736627 6.10054988 4.43870137 +Lattice="4.27265 0.0 0.0 0.0 4.27265 0.0 0.0 0.0 9.02853" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=71 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="115 P-4m2 P -4 -2 @ 0.01" _ConfigSet_loc=" / 1" pbc="T T T" +Li 1.06815823 3.20449177 2.27641654 +Li 1.06815823 1.06815823 6.75211346 +Li 3.20449177 1.06815823 2.27641654 +Li 3.20449177 3.20449177 6.75211346 +Li 0.00000000 0.00000000 4.51426500 +Li 2.13632500 2.13632500 4.51426500 +Cu 2.13632500 2.13632500 0.00000000 +Cu 0.00000000 0.00000000 0.00000000 4 -Lattice="4.38421 0.0 0.0 1.0644551781834564 4.253026275223141 0.0 1.0644551781834564 0.8308742955501057 4.171076647909091" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=72 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 3.44376681 1.22938389 0.57328320 -Li 1.61452281 3.14590338 1.09369842 -Li 2.02872065 1.15657053 2.87162068 -Cu 5.19877071 4.05796791 3.32935213 +Lattice="4.51177 0.0 0.0 -1.356408239825724 4.303048363640929 0.0 -1.356408239825724 -1.8497689648393234 3.8851743843166346" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=72 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" _ConfigSet_loc=" / 2" pbc="T T T" +Li 2.27278448 0.43867768 0.71475709 +Li -0.26490099 -0.34315996 2.38347095 +Li -0.24764561 2.30496416 0.70333273 +Cu 1.35270439 1.84471793 2.92141647 8 -Lattice="3.51195 0.0 0.0 1.3630943224832301 5.218804012646383 0.0 0.2437729073227193 0.4742999025467937 7.844314031736588" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=73 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.31804797 3.49255241 2.86941713 -Li 0.38314110 -0.12991365 0.65122005 -Li 2.46611141 2.07962638 6.85895366 -Li 3.29750057 4.59959152 6.33872111 -Li 1.49597545 5.51346353 4.46007144 -Li 3.90177872 2.75825448 0.78670547 -Cu 0.79006158 2.62419457 5.08574569 -Cu 2.13912699 1.25529425 1.76821507 -4 -Lattice="4.75203 0.0 0.0 2.159603485912503 4.232954276215911 0.0 2.159603485912503 1.3226255167112955 4.0210152507891275" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=74 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 3.45997573 1.25467118 2.91714885 -Li 4.39002611 1.64452350 0.28036127 -Li 2.69003802 3.55593737 1.47458269 -Cu 7.96755408 4.87964129 3.53178476 -4 -Lattice="2.74626 0.0 0.0 0.9049276889070871 4.655180432620123 0.0 0.9049276889070871 0.47244278331042033 4.631144855945146" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=75 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="5 C2 C 2y @ 0.01" pbc="T T T" -Li 1.35611428 3.16037238 -0.28241416 -Li 3.20000110 5.08784082 1.45842856 -Li 0.90492769 1.47525664 3.52082510 -Cu 2.27805769 2.85945838 1.98823107 +Lattice="5.82789 0.0 0.0 0.0 5.92726 0.0 0.0 -2.963629999999999 5.133157734835353" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=73 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="149 P312 P 3 2 @ 0.01" _ConfigSet_loc=" / 3" pbc="T T T" +Li 1.66893053 3.48862313 0.23841310 +Li 1.66893053 3.97647663 2.90202970 +Li 1.66893053 1.42579024 1.99271493 +Li 4.15895947 4.50146976 1.99271493 +Li 4.15895947 2.43863687 0.23841310 +Li 4.15895947 1.95078337 2.90202970 +Cu 4.65509591 0.00000000 0.00000000 +Cu 1.17279409 0.00000000 0.00000000 +8 +Lattice="5.14258 0.0 0.0 0.0 5.99291 0.0 0.0 -2.9964549999999988 5.190012302593801" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=74 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="143 P3 P 3 @ 0.01" _ConfigSet_loc=" / 4" pbc="T T T" +Li 2.64803478 3.59301263 3.69858442 +Li 2.64803478 4.40301615 0.22907988 +Li 2.64803478 0.99333532 1.26234853 +Li 4.69783477 -0.59406578 2.01819960 +Li 4.69783477 -0.95160998 4.69538856 +Li 4.69783477 1.54567577 3.66643644 +Cu 1.22706176 2.99645530 1.73000393 +Cu 4.06901191 2.99645530 1.73000393 +8 +Lattice="5.53734 0.0 0.0 -2.768669999999999 4.795477109391724 0.0 0.0 0.0 5.75182" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=75 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="158 P3c1 P 3 -2\"c @ 0.01" _ConfigSet_loc=" / 5" pbc="T T T" +Li 4.30648207 1.34154000 5.13119057 +Li 1.77723724 0.39518424 5.13119057 +Li 2.22229153 3.05875239 5.13119057 +Li 3.76010332 0.39518424 2.25528057 +Li 3.31504903 3.05875239 2.25528057 +Li 1.23085849 1.34154000 2.25528057 +Cu -0.00000028 3.19698490 3.99440259 +Cu -0.00000028 3.19698490 1.11849259 8 -Lattice="5.49696 0.0 0.0 0.9764349808795384 5.4095419371435485 0.0 0.9764349808795384 0.815965346400684 5.347648504079899" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=76 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 4.18533716 3.96308493 1.39361324 -Li 2.68748606 3.76787458 3.70753113 -Li 4.64350910 1.89275150 3.16552716 -Li 3.60502567 1.47738795 0.51353415 -Li 1.35925506 3.41793407 1.38302383 -Li 2.09426033 1.00320169 3.17021491 -Cu 1.17511979 0.98199782 0.84352631 -Cu 6.97546502 5.82910060 5.00713912 +Lattice="5.10596 0.0 0.0 0.0 5.86931 0.0 0.0 -2.9346549999999985 5.082971562686044" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=76 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="158 P3c1 P 3 -2\"c @ 0.01" _ConfigSet_loc=" / 6" pbc="T T T" +Li 0.94352065 -1.51908542 3.74524324 +Li 0.94352065 0.45072192 1.89478338 +Li 0.94352065 1.06836350 4.52591651 +Li 3.49650065 -1.06836350 4.52591651 +Li 3.49650065 1.51908542 3.74524324 +Li 3.49650065 -0.45072192 1.89478338 +Cu 0.74381379 2.93465529 1.69432368 +Cu 3.29679379 2.93465529 1.69432368 8 -Lattice="4.21866 0.0 0.0 1.9425366246663998 4.941046825747522 0.0 0.452947315755759 0.895203518897725 8.233157393886186" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=77 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="1 P1 P 1 @ 0.01" pbc="T T T" -Li 2.00443205 1.80485720 7.12495712 -Li 4.39128166 4.80053226 1.21170918 -Li 3.82520584 3.75029481 6.68903696 -Li 3.87778325 1.73466899 3.42587442 -Li 1.76845184 0.63492039 4.70307590 -Li 2.28194918 3.24185715 1.85296264 -Cu 1.74254722 4.01646704 4.81047908 -Cu 4.42909788 1.55665981 0.99351075 +Lattice="4.98188 0.0 0.0 0.4613246030755826 4.960474568526399 0.0 0.4613246030755826 0.420412078594097 4.942626996766937" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=77 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="148 R-3 -R 3 @ 0.01" _ConfigSet_loc=" / 7" pbc="T T T" +Li 1.59588336 -0.29272155 2.99780707 +Li 3.09726423 1.31472405 -0.54573967 +Li -0.14368422 3.12399219 1.35624647 +Li 4.30864585 5.67360820 1.94481993 +Li 2.80726497 4.06616260 5.48836666 +Li 6.04821343 2.25689446 3.58638053 +Cu 4.77886909 4.35505558 4.00034729 +Cu 1.12566011 1.02583106 0.94227971 8 -Lattice="5.73194 0.0 0.0 1.1939272428934844 5.606217432661416 0.0 1.1939272428934844 0.9664371966278786 5.522288750803494" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=78 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="146 R3 R 3 @ 0.01" pbc="T T T" -Li 7.28271350 3.98995999 0.74138880 -Li 2.90394506 6.82759422 3.80242217 -Li 5.41938913 1.81492827 6.06989381 -Li 2.96323196 4.15048349 3.45664020 -Li 4.64722769 2.03998796 3.49246936 -Li 4.67667077 3.75547789 1.40739284 -Cu 5.69990085 4.61384581 3.87651417 -Cu 0.98998808 0.80135646 0.67329291 +Lattice="4.08264 0.0 0.0 0.0 6.87626 0.0 0.0 -3.438129999999999 5.955015843026786" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=78 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="190 P-62c P -6c -2c @ 0.01" _ConfigSet_loc=" / 8" pbc="T T T" +Li 1.31190411 0.37151367 2.41068510 +Li 1.31190411 1.16465829 5.07141417 +Li 1.31190411 -1.53617299 4.42793302 +Li 3.35322411 1.90195770 1.52708282 +Li 3.35322411 3.80964436 3.54433075 +Li 3.35322411 4.60278897 0.88360168 +Cu 3.35241942 -0.00000034 3.97001076 +Cu 1.31109942 3.43813034 1.98500508 8 -Lattice="4.81718 0.0 0.0 0.0 4.81718 0.0 0.0 0.0 6.72424" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=79 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="115 P-4m2 P -4 -2 @ 0.01" pbc="T T T" -Li 4.81718000 2.40859000 5.50412396 -Li 2.40859000 0.00000000 1.22011604 -Li 2.40859000 0.00000000 4.75768155 -Li 0.00000000 2.40859000 1.96655845 -Li 2.40859000 2.40859000 3.36212000 -Li 2.40859000 2.40859000 6.72424000 -Cu 0.00000000 0.00000000 3.36212000 -Cu 0.00000000 0.00000000 6.72424000 +Lattice="5.3792 0.0 0.0 -2.6895999999999987 4.658523852037253 0.0 0.0 0.0 6.10532" Properties=species:S:1:pos:R:3 config_type=buildcell buildcell_config_i=79 RSS_min_vol_per_atom=9.0 buildcell_type=wide gap_rss_group=ALL gap_rss_iter=2 buildcell_symmetry="173 P6_3 P 6c @ 0.01" _ConfigSet_loc=" / 9" pbc="T T T" +Li 1.60432542 0.40643012 0.59980801 +Li 4.22505848 1.18617151 0.59980801 +Li 2.23941610 3.06592222 0.59980801 +Li 1.08527458 4.25209373 3.65246801 +Li -1.53545848 3.47235234 3.65246801 +Li 0.45018390 1.59260163 3.65246801 +Cu 2.68960027 1.55284113 2.54008114 +Cu -0.00000027 3.10568272 5.59274114 diff --git a/tests/assets/cli_rss/test_cli_rss_create_ref.stdout b/tests/assets/cli_rss/test_cli_rss_create_ref.stdout index e5afb4d1..69968c7f 100644 --- a/tests/assets/cli_rss/test_cli_rss_create_ref.stdout +++ b/tests/assets/cli_rss/test_cli_rss_create_ref.stdout @@ -1,322 +1,37058 @@ /home/cluster2/bernstei/src/work/workflow_devel ============================= test session starts ============================== -platform linux -- Python 3.8.12, pytest-6.2.4, py-1.10.0, pluggy-0.13.1 +platform linux -- Python 3.9.16, pytest-7.1.3, pluggy-1.0.0 rootdir: /home/cluster2/bernstei/src/work/workflow_devel, configfile: pytest.ini -plugins: mpi-0.5, cov-3.0.0, anyio-3.4.0 +plugins: anyio-4.1.0, hypothesis-6.57.1, mpi-0.6, cov-4.0.0 collected 1 item tests/test_cli_rss.py -LOG 2022-04-12 15:53:26: GAP_RSS_ITER_FIT STARTING, code version git 32cb355-dirty +LOG 2024-01-27 20:53:17: GAP_RSS_ITER_FIT STARTING, code version None -LOG 2022-04-12 15:53:26: GAP_RSS_ITER_FIT DOING STEP prep +LOG 2024-01-27 20:53:17: GAP_RSS_ITER_FIT DOING STEP prep -LOG 2022-04-12 15:53:26: Zs array([ 3, 29]) +LOG 2024-01-27 20:53:17: Zs array([ 3, 29]) -LOG 2022-04-12 15:53:26: GAP_RSS_ITER_FIT STARTING, code version git 32cb355-dirty +LOG 2024-01-27 20:53:17: GAP_RSS_ITER_FIT STARTING, code version None -LOG 2022-04-12 15:53:26: GAP_RSS_ITER_FIT DOING STEP initial_step 0 +LOG 2024-01-27 20:53:17: GAP_RSS_ITER_FIT DOING STEP initial_step 0 -LOG 2022-04-12 15:53:30: selecting config by descriptor -LOG 2022-04-12 15:53:30: computing descriptors and selecting from (optionally) flat histogram by descriptor for selected_fitting {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} -LOG 2022-04-12 15:53:34: evaluating with DFT -LOG 2022-04-12 16:08:11: fitting +LOG 2024-01-27 20:53:22: selecting config by descriptor +LOG 2024-01-27 20:53:22: computing descriptors and selecting from (optionally) flat histogram by descriptor for selected_fitting {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} +LOG 2024-01-27 20:53:27: evaluating with DFT +LOG 2024-01-27 21:29:11: fitting WARNING(FoX) Fortran made FoX insert a newline. If whitespace might be significant, check your output. WARNING(FoX) Fortran made FoX insert a newline. If whitespace might be significant, check your output. -LOG 2022-04-12 16:09:43: done +LOG 2024-01-27 21:30:44: done STDOUT Using buildcell to create random initial configs for composition (1, 1) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, ] Using buildcell to create random initial configs for composition (1, 0) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, , ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, , ] Using buildcell to create random initial configs for composition (1, 3) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, ] Using buildcell to create random initial configs for composition (3, 1) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, ] Using buildcell to create random initial configs for composition (0, 1) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, , ] -merging composition groups dict_values([{'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}]) -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, , ] +merging composition groups dict_values([{'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}]) +Running wfl.descriptors.quippy._calc_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.descriptors.quippy._calc_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 doing stage 0 {'descriptors': [{'add_species': False, 'count_cutoff': 4.2, 'descriptor': {'Z': [3, 3], 'compact_clusters': True, 'cutoff': 4.5, 'cutoff_transition_width': 0.9, 'distance_Nb': True, 'order': 2}, 'fit': {'covariance_type': 'ard_se', 'f0': 0.0, 'n_sparse': 15, 'sparse_method': 'uniform', 'theta_uniform': 0.9}}, {'add_species': False, 'count_cutoff': 3.9, 'descriptor': {'Z': [3, 29], 'compact_clusters': True, 'cutoff': 4.2, 'cutoff_transition_width': 0.84, 'distance_Nb': True, 'order': 2}, 'fit': {'covariance_type': 'ard_se', 'f0': 0.0, 'n_sparse': 15, 'sparse_method': 'uniform', 'theta_uniform': 0.84}}, {'add_species': False, 'count_cutoff': 3.6, 'descriptor': {'Z': [29, 29], 'compact_clusters': True, 'cutoff': 3.9, 'cutoff_transition_width': 0.78, 'distance_Nb': True, 'order': 2}, 'fit': {'covariance_type': 'ard_se', 'f0': 0.0, 'n_sparse': 15, 'sparse_method': 'uniform', 'theta_uniform': 0.78}}], 'error_scale_factor': 10.0} -energy error MAE per atom 1.7333824912427747 per descriptor 0.1866636607438531 -Got delta 0.1866636607438531 +energy error MAE per atom 2.497975053061224 per descriptor 0.26833869188850606 +Got delta 0.26833869188850606 doing stage 1 {'descriptors': [{'add_species': False, 'descriptor': {'Z': 3, 'atom_sigma': 0.75, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.5, 'l_max': 3, 'n_max': 12, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}, 'fit': {'covariance_type': 'dot_product', 'f0': 0.0, 'n_sparse': 1000, 'print_sparse_index': True, 'sparse_method': 'cur_points', 'zeta': 4}}, {'add_species': False, 'descriptor': {'Z': 29, 'atom_sigma': 0.65, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.47, 'l_max': 3, 'n_max': 12, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}, 'fit': {'covariance_type': 'dot_product', 'f0': 0.0, 'n_sparse': 1000, 'print_sparse_index': True, 'sparse_method': 'cur_points', 'zeta': 4}}], 'error_scale_factor': 1.0} -energy error MAE per atom 0.3524536935752551 per descriptor 0.3524536935752551 -Got delta 0.3524536935752551 +energy error MAE per atom 1.0744901559056665 per descriptor 1.0744901559056665 +Got delta 1.0744901559056665 final GAPs in '['run_iter_0/GAP_iter_0.xml']' -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 FITTING ERROR -{'_ALL_': {'energy_per_atom': (152, 0.053775667571026), - 'forces': (690, 3.0129318484954744), - 'virial_per_atom': (180, 0.27886598061775325)}, - ('buildcell', None): {'energy_per_atom': (30, 0.005645654332244326), - 'forces': (450, 3.5760056236739604), - 'virial_per_atom': (180, 0.27886598061775325)}, - ('dimer', None): {'energy_per_atom': (120, 0.06045665154032969), - 'forces': (240, 1.4565025805154523)}, - ('isolated_atom', None): {'energy_per_atom': (2, 2.2810155690079497e-06)}} -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +({'energy/atom': {'_ALL_': {'MAE': 2.6360824081492247, + 'RMSE': 19.503302378337562, + 'count': 152}, + 'buildcell / None': {'MAE': 0.008431677043182824, + 'RMSE': 0.023131840142315986, + 'count': 30}, + 'dimer / None': {'MAE': 3.3369276944513904, + 'RMSE': 21.950239578031788, + 'count': 120}, + 'isolated_atom / None': {'MAE': 0.00012619660992641002, + 'RMSE': 0.0001262091408471708, + 'count': 2}}, + 'forces': {'_ALL_': {'MAE': 4.78553248440995, + 'RMSE': 26.516024718819025, + 'count': 684}, + 'buildcell / None': {'MAE': 1.7026345719808236, + 'RMSE': 2.1665108470249743, + 'count': 444}, + 'dimer / None': {'MAE': 10.488893622403832, + 'RMSE': 44.66710526238184, + 'count': 240}}, + 'virial/atom/comp': {'_ALL_': {'MAE': 0.14866859166150181, + 'RMSE': 0.25063370775921207, + 'count': 180}, + 'buildcell / None': {'MAE': 0.14866859166150181, + 'RMSE': 0.25063370775921207, + 'count': 180}}}, + {'energy/atom': {'_ALL_': [0.00014140093926440223, + 0.00011772087079675586, + 0.0002232435115223641, + 6.189103266773799e-05, + 0.006616544197508123, + 0.00017275179336095903, + 1.744668137715344e-05, + 2.0954027019293164e-05, + 2.049661204717168e-05, + 0.02795740447097761, + 0.031796772187211886, + 0.015432887158261188, + 0.08690352421613534, + 0.0002817296896997501, + 0.0004601913149324677, + 0.08015186780128358, + 4.5795106520252205e-05, + 0.000385850270949728, + 9.289939699153038e-05, + 7.644605726664366e-06, + 5.3478704538978405e-05, + 3.925498778967196e-05, + 0.00010029507012232486, + 0.00010336632124863243, + 0.0001674024957849518, + 0.00023127784499910042, + 0.0001162429910273044, + 0.00033222795390042137, + 0.0006830805042721266, + 0.0002146685375472579, + 0.00012797505769412965, + 0.0001244181621586904, + 0.025057698843464316, + 0.01987375115334869, + 0.021104371284898532, + 0.005158400174459565, + 0.011421859667102241, + 0.021571053663368867, + 0.024291117069146995, + 0.02078750741960589, + 0.012333157157595198, + 0.00032106067763770785, + 0.012798292668930955, + 0.023405470302880205, + 0.02796621830674606, + 0.024839178356901415, + 0.01531577210597379, + 0.0032090267694911967, + 0.006743191421263561, + 0.01074060739981908, + 0.007253765192432371, + 0.0016295717058615322, + 0.011450800108497639, + 0.017434016662735086, + 0.01686685603642063, + 0.011473503010714425, + 0.006213320358301244, + 0.004705813138631776, + 0.004547645355389596, + 0.002939312626616397, + 5.451094106401211e-05, + 0.004334157028989982, + 0.008895827690545477, + 0.010136213505970826, + 0.002634605954388247, + 0.019841396414384954, + 0.06270508011839254, + 0.0961726314096996, + 0.006719801423636262, + 0.05799609042398769, + 0.13100287878126632, + 0.11782435494230588, + 0.0074667255804736765, + 0.014219730020660903, + 0.0033885619227410624, + 0.005326691974884751, + 0.007354605956767346, + 0.004221734705054825, + 0.0013389423311641613, + 0.007173498083370533, + 0.0122435730107599, + 0.015322573154107566, + 0.013741355388154575, + 0.005208010952949538, + 0.008927207546721994, + 0.02251237634947703, + 0.027033503029516126, + 0.016563987242741773, + 0.007207554839439731, + 0.03375554573100109, + 0.04783655282955835, + 0.03489384430207168, 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array([-0.0366062]), + array([-22.48166847]), + array([-20.79261623]), + array([-21.58289604]), + array([0.16702672]), + array([-0.04290206]), + array([-0.0207292]), + array([-20.55858051]), + array([-21.20912228]), + array([-20.95243038]), + array([0.05500873]), + array([0.2247394]), + array([0.62953816])], + 'buildcell / None': [array([-11.2058462]), + array([-11.22321557]), + array([-10.86114692]), + array([-0.04024586]), + array([-0.00058003]), + array([0.09624642]), + array([-10.07192201]), + array([-10.65330772]), + array([-10.7036493]), + array([-0.12454787]), + array([0.01546555]), + array([-0.17352577]), + array([-10.47373565]), + array([-10.66804323]), + array([-10.9214825]), + array([0.18099561]), + array([-0.09545692]), + array([-0.0337295]), + array([-10.65767543]), + array([-10.55917774]), + array([-10.90973295]), + array([-0.09598714]), + array([0.06289438]), + array([-0.02964344]), + array([-10.88216837]), + array([-10.95044666]), + array([-11.5529159]), + 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array([-5.22150677]), + array([-0.03607277]), + array([0.01983636]), + array([0.03200711]), + array([-5.51946925]), + array([-5.42117964]), + array([-5.23838959]), + array([-0.02314485]), + array([0.0751973]), + array([0.0608232]), + array([-5.63905181]), + array([-5.10856259]), + array([-5.20627652]), + array([-0.01098862]), + array([-0.03655231]), + array([-0.00217262]), + array([-5.55848549]), + array([-5.6205973]), + array([-4.59178987]), + array([0.06706228]), + array([0.03207408]), + array([0.06420734]), + array([-4.68443832]), + array([-5.36319669]), + array([-5.35366269]), + array([-0.17823784]), + array([-0.08276483]), + array([0.11150566]), + array([-5.80647679]), + array([-5.63209323]), + array([-5.60230906]), + array([-0.02732514]), + array([0.01555696]), + array([-0.00214538]), + array([-5.19355631]), + array([-5.37644179]), + array([-5.20385961]), + array([0.02642558]), + array([0.09567055]), + array([0.08996078]), + array([-5.44783732]), + array([-5.5732288]), + array([-5.74784935]), + array([0.06884076]), + array([-0.03403217]), + array([-0.03799915]), + array([-5.34743628]), + array([-5.33698895]), + array([-5.34984806]), + array([0.00306497]), + array([-0.04422223]), + array([0.04204021]), + array([-5.60964083]), + array([-5.67185003]), + array([-5.4702265]), + array([0.04271357]), + array([0.11108722]), + array([-0.0366062]), + array([-22.48166847]), + array([-20.79261623]), + array([-21.58289604]), + array([0.16702672]), + array([-0.04290206]), + array([-0.0207292]), + array([-20.55858051]), + array([-21.20912228]), + array([-20.95243038]), + array([0.05500873]), + array([0.2247394]), + array([0.62953816])]}}}) +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 TESTING ERROR -{'_ALL_': {'energy_per_atom': (10, 1.1720694503463849), - 'forces': (193, 7.539039183717774), - 'virial_per_atom': (60, 1.6096034213545551)}, - ('buildcell', 0): {'energy_per_atom': (10, 1.1720694503463849), - 'forces': (193, 7.539039183717774), - 'virial_per_atom': (60, 1.6096034213545551)}} +({'energy/atom': {'_ALL_': {'MAE': 0.7396160934279798, + 'RMSE': 1.1141300521413893, + 'count': 10}, + 'buildcell / 0': {'MAE': 0.7396160934279798, + 'RMSE': 1.1141300521413893, + 'count': 10}}, + 'forces': {'_ALL_': {'MAE': 3.0122268060615403, + 'RMSE': 3.9003968805095086, + 'count': 147}, + 'buildcell / 0': {'MAE': 3.0122268060615403, + 'RMSE': 3.9003968805095086, + 'count': 147}}, + 'virial/atom/comp': {'_ALL_': {'MAE': 0.9946270173163048, + 'RMSE': 1.604415942182811, + 'count': 60}, + 'buildcell / 0': {'MAE': 0.9946270173163048, + 'RMSE': 1.604415942182811, + 'count': 60}}}, + {'energy/atom': {'_ALL_': [0.8196025606210137, + 0.5834724130073504, + 0.4033354799859179, + 2.098507909284292, + 0.025390265862528683, + 0.05679337287401909, + 0.1735216931838368, + 0.1392017096081275, + 0.5513602462688978, + 2.5449752835838146], + 'buildcell / 0': [0.8196025606210137, + 0.5834724130073504, + 0.4033354799859179, + 2.098507909284292, + 0.025390265862528683, + 0.05679337287401909, + 0.1735216931838368, + 0.1392017096081275, + 0.5513602462688978, + 2.5449752835838146]}, + 'forces': {'_ALL_': [1.0028623293408212, + 1.011004807804637, + 0.9076629193996608, + 7.117949294741818, + 5.0178882428498035, + 6.360211270176201, + 5.43071790387994, + 5.808055238450809, + 4.726433911419568, + 7.43620469184548, + 2.8424846065103937, + 2.5894500674437717, + 4.52059728528213, + 2.2651619980336197, + 10.995731679980162, + 7.028785048675066, + 7.740629547649415, + 11.649221827264691, + 2.411278262518564, + 2.5046381329288874, + 0.820361247157505, + 2.337365290624843, + 2.391766697826071, + 2.738504927379079, + 2.312697595681513, + 4.367384665098242, + 2.7801007662324775, + 4.074399599191111, + 2.611012838586204, + 2.5983647520483166, + 4.404355489225686, + 2.8428999282299583, + 4.19549645013093, + 2.6104271469550024, + 2.843053198459285, + 2.155610308599039, + 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array([-21.1687254]), + array([-21.71161539]), + array([-21.50218864]), + array([-0.71576556]), + array([0.31861982]), + array([0.30207919])]}}}) +returned traceback + File "/home/Software/python/system/extra/lib/python3.9/site-packages/click/testing.py", line 408, in invoke + return_value = cli.main(args=args or (), prog_name=prog_name, **extra) + File "/home/Software/python/system/extra/lib/python3.9/site-packages/click/core.py", line 1083, in main + sys.exit(e.exit_code) -LOG 2022-04-12 16:09:48: GAP_RSS_ITER_FIT STARTING, code version git 32cb355-dirty +LOG 2024-01-27 21:30:46: GAP_RSS_ITER_FIT STARTING, code version None -LOG 2022-04-12 16:09:48: GAP_RSS_ITER_FIT DOING STEP rss_step 1 +LOG 2024-01-27 21:30:46: GAP_RSS_ITER_FIT DOING STEP rss_step 1 -LOG 2022-04-12 16:09:53: minimizing with run_iter_0/GAP_iter_0.xml -LOG 2022-04-12 16:10:44: selecting minima from trajectories -LOG 2022-04-12 16:10:45: computing energy relative to nearby configs for group ALL file minima -LOG 2022-04-12 16:10:45: selecting from configs with flat histogram, kT 0.3, for minima -LOG 2022-04-12 16:10:45: computing descriptors and selecting from (optionally) flat histogram by descriptor for minima {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} -LOG 2022-04-12 16:10:47: selecting entire trajectories of selected minima -LOG 2022-04-12 16:10:48: computing energy relative to nearby configs for group ALL file selected_fitting -LOG 2022-04-12 16:10:49: selecting from configs with flat histogram, kT 0.3, for selected_fitting -LOG 2022-04-12 16:10:49: computing descriptors and selecting from (optionally) flat histogram by descriptor for selected_fitting {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} -LOG 2022-04-12 16:10:51: evaluating with DFT -LOG 2022-04-12 16:17:26: fitting +LOG 2024-01-27 21:30:50: minimizing with run_iter_0/GAP_iter_0.xml +LOG 2024-01-27 21:31:52: selecting minima from trajectories +LOG 2024-01-27 21:31:54: computing energy relative to nearby configs for group ALL file minima +LOG 2024-01-27 21:31:54: selecting from configs with flat histogram, kT 0.3, for minima +LOG 2024-01-27 21:31:54: computing descriptors and selecting from (optionally) flat histogram by descriptor for minima {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} +LOG 2024-01-27 21:31:56: selecting entire trajectories of selected minima +LOG 2024-01-27 21:31:58: computing energy relative to nearby configs for group ALL file selected_fitting +LOG 2024-01-27 21:31:59: selecting from configs with flat histogram, kT 0.3, for selected_fitting +LOG 2024-01-27 21:32:00: computing descriptors and selecting from (optionally) flat histogram by descriptor for selected_fitting {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} +LOG 2024-01-27 21:32:02: evaluating with DFT +LOG 2024-01-27 22:24:25: fitting WARNING(FoX) Fortran made FoX insert a newline. If whitespace might be significant, check your output. WARNING(FoX) Fortran made FoX insert a newline. If whitespace might be significant, check your output. -LOG 2022-04-12 16:22:22: done +LOG 2024-01-27 22:29:52: done STDOUT Using buildcell to create random initial configs for composition (1, 1) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, ] Using buildcell to create random initial configs for composition (1, 0) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, , ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, , ] Using buildcell to create random initial configs for composition (1, 3) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, ] Using buildcell to create random initial configs for composition (3, 1) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, ] Using buildcell to create random initial configs for composition (0, 1) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, , ] -merging composition groups dict_values([{'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}]) -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, , ] +merging composition groups dict_values([{'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}]) +Running wfl.generate.optimize._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.descriptors.quippy._calc_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.descriptors.quippy._calc_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.descriptors.quippy._calc_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 doing stage 0 {'descriptors': [{'add_species': False, 'count_cutoff': 4.2, 'descriptor': {'Z': [3, 3], 'compact_clusters': True, 'cutoff': 4.5, 'cutoff_transition_width': 0.9, 'distance_Nb': True, 'order': 2}, 'fit': {'covariance_type': 'ard_se', 'f0': 0.0, 'n_sparse': 15, 'sparse_method': 'uniform', 'theta_uniform': 0.9}}, {'add_species': False, 'count_cutoff': 3.9, 'descriptor': {'Z': [3, 29], 'compact_clusters': True, 'cutoff': 4.2, 'cutoff_transition_width': 0.84, 'distance_Nb': True, 'order': 2}, 'fit': {'covariance_type': 'ard_se', 'f0': 0.0, 'n_sparse': 15, 'sparse_method': 'uniform', 'theta_uniform': 0.84}}, {'add_species': False, 'count_cutoff': 3.6, 'descriptor': {'Z': [29, 29], 'compact_clusters': True, 'cutoff': 3.9, 'cutoff_transition_width': 0.78, 'distance_Nb': True, 'order': 2}, 'fit': {'covariance_type': 'ard_se', 'f0': 0.0, 'n_sparse': 15, 'sparse_method': 'uniform', 'theta_uniform': 0.78}}], 'error_scale_factor': 10.0} -energy error MAE per atom 1.8983846508017241 per descriptor 0.16612297789152083 -Got delta 0.16612297789152083 +energy error MAE per atom 2.4516009520495303 per descriptor 0.21472136984667164 +Got delta 0.21472136984667164 doing stage 1 {'descriptors': [{'add_species': False, 'descriptor': {'Z': 3, 'atom_sigma': 0.75, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.5, 'l_max': 3, 'n_max': 12, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}, 'fit': {'covariance_type': 'dot_product', 'f0': 0.0, 'n_sparse': 1000, 'print_sparse_index': True, 'sparse_method': 'cur_points', 'zeta': 4}}, {'add_species': False, 'descriptor': {'Z': 29, 'atom_sigma': 0.65, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.47, 'l_max': 3, 'n_max': 12, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}, 'fit': {'covariance_type': 'dot_product', 'f0': 0.0, 'n_sparse': 1000, 'print_sparse_index': True, 'sparse_method': 'cur_points', 'zeta': 4}}], 'error_scale_factor': 1.0} -energy error MAE per atom 0.29321360439697175 per descriptor 0.29321360439697175 -Got delta 0.29321360439697175 +energy error MAE per atom 0.755545636546873 per descriptor 0.755545636546873 +Got delta 0.755545636546873 final GAPs in '['run_iter_1/GAP_iter_1.xml']' -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 FITTING ERROR -{'_ALL_': {'energy_per_atom': (182, 0.12821368719909962), - 'forces': (1158, 4.053345095929747), - 'virial_per_atom': (360, 0.5700253628222204)}, - ('buildcell', None): {'energy_per_atom': (30, 0.08500440884211623), - 'forces': (450, 4.9864703908038), - 'virial_per_atom': (180, 0.6254879946142264)}, - ('buildcell_minim_last_unconverged', None): {'energy_per_atom': (1, - 0.6870193760306298), - 'forces': (8, 4.363983151496635), - 'virial_per_atom': (6, - 0.8868231960503206)}, - ('buildcell_minim_mid', None): {'energy_per_atom': (29, 0.05699504668242089), - 'forces': (460, 3.2761037385194784), - 'virial_per_atom': (174, 0.490327917453262)}, - ('dimer', None): {'energy_per_atom': (120, 0.13567361849686066), - 'forces': (240, 3.383056274196485)}, - ('isolated_atom', None): {'energy_per_atom': (2, 2.95476192762183e-06)}} -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +({'energy/atom': {'_ALL_': {'MAE': 2.203806980695395, + 'RMSE': 18.07029872914117, + 'count': 182}, + 'buildcell / None': {'MAE': 0.012389773980042906, + 'RMSE': 0.02941431547994924, + 'count': 30}, + 'buildcell_optimize_initial / None': {'MAE': 1.621708915355846e-05, + 'RMSE': 1.621708915355846e-05, + 'count': 1}, + 'buildcell_optimize_last_unconverged / None': {'MAE': 0.027778145505825913, + 'RMSE': 0.033775528361560586, + 'count': 4}, + 'buildcell_optimize_mid / None': {'MAE': 0.1268533160129062, + 'RMSE': 0.31763041158104527, + 'count': 25}, + 'dimer / None': {'MAE': 3.311986763755495, + 'RMSE': 22.253640892182037, + 'count': 120}, + 'isolated_atom / None': {'MAE': 0.00015195853302429896, + 'RMSE': 0.00015197190880487823, + 'count': 2}}, + 'forces': {'_ALL_': {'MAE': 4.120117764956439, + 'RMSE': 19.267819899619052, + 'count': 1169}, + 'buildcell / None': {'MAE': 2.5149362775250195, + 'RMSE': 3.2821066920246817, + 'count': 444}, + 'buildcell_optimize_initial / None': {'MAE': 0.2410267100251024, + 'RMSE': 0.2531681054423435, + 'count': 20}, + 'buildcell_optimize_last_unconverged / None': {'MAE': 1.337424522185918, + 'RMSE': 1.6844154007638756, + 'count': 53}, + 'buildcell_optimize_mid / None': {'MAE': 2.8172448391000895, + 'RMSE': 3.8400230231857564, + 'count': 412}, + 'dimer / None': {'MAE': 10.264071051780736, + 'RMSE': 41.981154549883186, + 'count': 240}}, + 'virial/atom/comp': {'_ALL_': {'MAE': 0.20408168002403917, + 'RMSE': 0.41332218213599203, + 'count': 360}, + 'buildcell / None': {'MAE': 0.2313330573216793, + 'RMSE': 0.3978812041406143, + 'count': 180}, + 'buildcell_optimize_initial / None': {'MAE': 0.02504963994624762, + 'RMSE': 0.03767433305186765, + 'count': 6}, + 'buildcell_optimize_last_unconverged / None': {'MAE': 0.2239039498489268, + 'RMSE': 0.4001242956497932, + 'count': 24}, + 'buildcell_optimize_mid / None': {'MAE': 0.1753697456980007, + 'RMSE': 0.44086337263329367, + 'count': 150}}}, + {'energy/atom': {'_ALL_': [3.5920818502788165e-05, + 0.010626939903251698, + 0.0018434712114596685, + 0.009088550017310126, + 0.07761229595964059, + 0.0009576537791269324, + 0.0007009435885592108, + 0.06699252724483618, + 0.037321949580060965, + 0.05553143433412222, + 3.107416424974474e-05, + 0.0016812325259403238, + 9.301621226343038e-05, + 1.621708915355846e-05, + 4.303741496425317e-05, + 0.11864746504023937, + 1.020139795293305, + 1.15325981271491, + 0.14971353008450228, + 0.03041247798566382, + 0.00017430894065517677, + 0.015618817652707229, + 0.023487437177577286, + 0.00010546101387776119, + 0.0011477026209305574, + 0.04500284778378849, + 0.04607258366064082, + 0.06280059748034028, + 0.04978773514619017, + 0.3035148629963418, + 0.0002494816215907747, + 0.0007833586335483922, + 0.0003002721231910588, + 3.421495309874345e-05, + 0.023061999285682866, + 0.0003369069656729007, + 2.875820273162688e-05, + 8.805030508773903e-05, + 0.00012602329643085497, + 0.02881753313364066, + 0.06139246798443887, + 0.04026331358254431, + 0.09605945164912333, + 0.00043384691688541643, + 0.0005751074138584666, + 0.09865535516045609, + 0.00017222248667980722, + 0.0012094680081191633, + 0.0007414941052623636, + 1.2741812123184815e-05, + 3.0679076123529825e-05, + 6.806827727556808e-05, + 0.0007945574449372828, + 0.00013020632186822034, + 3.0494760634436346e-05, + 0.0009459141820322703, + 0.0002510494462082402, + 0.00038900752222503776, + 0.0002847643492533969, + 0.015426410380562583, + 0.00015397479364764877, + 0.00014994227240094915, + 0.07829607257871896, + 0.012686200745485349, + 0.03322072709440907, + 0.018619233627512166, + 0.004591684738549817, + 0.02131238228324528, + 0.02673658523068656, + 0.022704828368596552, + 0.013534207945138266, + 0.0031043015874018254, + 0.006118230812303338, + 0.01272358070073365, + 0.015743517463897905, + 0.014529538906396966, + 0.009166333380945302, + 0.001021758257317651, + 0.007131875394029152, + 0.011754936514259295, + 0.00995789086778287, + 0.003931411371820515, + 0.003717806649883415, + 0.008542147385490473, + 0.006560113061622019, + 0.0001798876547029482, + 0.0027803497019021073, + 0.0018629855689001884, + 0.003742588552315629, + 7.007672378089858e-05, + 0.0023758307110793853, + 0.002492702162254834, + 0.00014703969423274232, + 0.005283028080671048, + 0.012117838411124682, + 0.01956836454785779, + 0.02654656489612378, + 0.03227834074348729, + 0.04016387054831849, + 0.06710254913989301, + 0.10534745478628986, + 0.11779835520635236, + 0.006305938215644291, + 0.02361669295728086, + 0.008492767426780845, + 0.01157633184632631, + 0.019935267946938284, + 0.014083177706282424, + 0.0005885027257240827, + 0.015388080800046056, + 0.022859879062063937, + 0.019242077523997203, + 0.004935330228781454, + 0.0149722197847868, + 0.031263063392461155, + 0.03397180314072504, + 0.01779171339265595, + 0.013170984969994692, + 0.043752367439367654, + 0.05164111801267174, + 0.026748788970337507, + 0.028333332389980787, + 0.1095340943602542, + 0.19556906948692818, + 0.26443976789205653, + 0.3089647048067861, + 0.3369882841786591, + 0.35431332682649785, + 0.36690985682099253, + 0.4312198731476428, + 0.6447665937503732, + 1.1398277361755067, + 2.0728245091824595, + 3.605587763642007, + 5.8810709497038465, + 9.027217204201639, + 12.963420405118406, + 18.98183676698376, + 28.634926224772787, + 39.68538538146614, + 234.8307297097116, + 34.95991887936757, + 0.044164589698553414, + 0.15962561579600987, + 0.05565144325602489, + 0.07340513839271723, + 0.10987819710239988, + 0.10611316892993938, + 0.09206537717619312, + 0.05142313899177092, + 0.011905489974207317, + 0.05618621473849772, + 0.05973799917886358, + 0.04192549685229502, + 0.027194534076199428, + 0.016870794370904885, + 0.0062485997322463405, + 0.00011854036707015236, + 0.0018064870695914115, + 0.013124576959259948, + 0.027091317637564893, + 0.02261716459576868, + 0.010444171756769594, + 0.005371725705666908, + 0.00576624436274531, + 0.00027787649048582885, + 0.00464256530574092, + 0.0020956612474225533, + 0.012189008147113656, + 0.019105026415885185, + 0.020067776488980282, + 0.014351001568767341, + 0.0016848321641989017, + 0.013981205952620313, + 0.023933771118977987, + 0.01698870794076557, + 0.01536822551399153, + 0.0783909892189294, + 0.09569803315877046, + 0.05809922188879302, + 0.011439277332154774, + 0.06167871236030176], + 'buildcell / None': [0.0002494816215907747, + 0.0007833586335483922, + 0.0003002721231910588, + 3.421495309874345e-05, + 0.023061999285682866, + 0.0003369069656729007, + 2.875820273162688e-05, + 8.805030508773903e-05, + 0.00012602329643085497, + 0.02881753313364066, + 0.06139246798443887, + 0.04026331358254431, + 0.09605945164912333, + 0.00043384691688541643, + 0.0005751074138584666, + 0.09865535516045609, + 0.00017222248667980722, + 0.0012094680081191633, + 0.0007414941052623636, + 1.2741812123184815e-05, + 3.0679076123529825e-05, + 6.806827727556808e-05, + 0.0007945574449372828, + 0.00013020632186822034, + 3.0494760634436346e-05, + 0.0009459141820322703, + 0.0002510494462082402, + 0.00038900752222503776, + 0.0002847643492533969, + 0.015426410380562583], + 'buildcell_optimize_initial / None': [1.621708915355846e-05], + 'buildcell_optimize_last_unconverged / None': [0.05553143433412222, + 0.0016812325259403238, + 0.03041247798566382, + 0.023487437177577286], + 'buildcell_optimize_mid / None': [3.5920818502788165e-05, + 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+ array([0.06706228]), + array([0.03207408]), + array([0.06420734]), + array([-4.68443832]), + array([-5.36319669]), + array([-5.35366269]), + array([-0.17823784]), + array([-0.08276483]), + array([0.11150566]), + array([-5.80647679]), + array([-5.63209323]), + array([-5.60230906]), + array([-0.02732514]), + array([0.01555696]), + array([-0.00214538]), + array([-5.19355631]), + array([-5.37644179]), + array([-5.20385961]), + array([0.02642558]), + array([0.09567055]), + array([0.08996078]), + array([-5.44783732]), + array([-5.5732288]), + array([-5.74784935]), + array([0.06884076]), + array([-0.03403217]), + array([-0.03799915]), + array([-5.34743628]), + array([-5.33698895]), + array([-5.34984806]), + array([0.00306497]), + array([-0.04422223]), + array([0.04204021]), + array([-5.60964083]), + array([-5.67185003]), + array([-5.4702265]), + array([0.04271357]), + array([0.11108722]), + array([-0.0366062]), + array([-22.48166847]), + array([-20.79261623]), + array([-21.58289604]), + array([0.16702672]), + array([-0.04290206]), + array([-0.0207292]), + array([-20.55858051]), + array([-21.20912228]), + array([-20.95243038]), + array([0.05500873]), + array([0.2247394]), + array([0.62953816])], + 'buildcell_optimize_initial / None': [array([0.31679367]), + array([0.30889767]), + array([0.30889562]), + array([-1.66803241e-06]), + array([-1.64175549e-07]), + array([-1.85152922e-07])], + 'buildcell_optimize_last_unconverged / None': [array([-10.74267558]), + array([-10.98360187]), + array([-10.98360036]), + array([-3.76445201e-07]), + array([2.53173382e-07]), + array([1.03589764e-07]), + array([0.60451225]), + array([0.60450925]), + array([0.45806872]), + array([1.29267384e-08]), + array([-1.88231454e-08]), + array([-2.5069935e-06]), + array([-15.64596322]), + array([-15.61377666]), + array([-15.5840879]), + array([-0.55841608]), + array([-0.57387383]), + array([-0.58933113]), + array([-4.86822255]), + array([-4.82284801]), + array([-5.11495631]), + array([0.01374442]), + array([0.0224745]), + array([-0.02196224])], + 'buildcell_optimize_mid / None': [array([-10.81304994]), + array([-10.14444207]), + array([-11.00232469]), + array([-0.01242709]), + array([0.32924041]), + array([-0.11850836]), + array([-10.69376442]), + array([-10.62063519]), + array([-10.77962461]), + array([-0.00124218]), + array([-0.00503962]), + array([-0.15504984]), + array([-10.66968108]), + array([-10.35313632]), + array([-10.54581692]), + array([0.03179355]), + array([0.05230222]), + array([-0.18949512]), + array([-10.66217699]), + array([-10.33456062]), + array([-10.56286666]), + array([-0.0008962]), + array([0.0058108]), + array([-0.18677704]), + array([-10.57075582]), + array([-10.19941425]), + array([-10.35328307]), + array([-0.00608116]), + array([0.01005518]), + array([-0.21837264]), + array([-11.15182629]), + array([-11.15542147]), + array([-11.45568929]), + array([2.77333498e-08]), + array([0.05365956]), + array([1.22991377e-08]), + array([-11.20340449]), + array([-10.78182606]), + array([-11.47165977]), + array([-3.66431039e-08]), + array([-0.05281171]), + array([5.10220434e-09]), + array([-11.18716001]), + array([-10.75708013]), + array([-11.48016717]), + array([-1.0040695e-07]), + array([-0.04879221]), + array([1.56418617e-08]), + array([-10.69670677]), + array([-10.93234189]), + array([-10.93234178]), + array([-5.66735894e-07]), + array([-8.24968886e-08]), + array([1.40797471e-07]), + array([0.24962181]), + array([0.21899589]), + array([0.17984989]), + array([0.04873496]), + array([0.06027552]), + array([0.07151081]), + array([-0.01964097]), + array([0.24650716]), + array([0.03460516]), + array([-0.05619854]), + array([-2.32445152e-08]), + array([2.01639168e-08]), + array([0.29890213]), + array([0.27375413]), + array([0.27375209]), + array([-1.7219103e-06]), + array([-2.40034606e-07]), + array([-1.32761522e-07]), + array([-17.03702292]), + array([-15.91892138]), + array([-15.91905429]), + array([-0.00013999]), + array([-9.44514605e-06]), + array([-1.02386944e-05]), + array([-16.47600786]), + array([-13.24640387]), + array([-13.24663664]), + array([-0.00016567]), + array([-2.61502596e-06]), + array([-6.66202336e-06]), + array([-16.63242422]), + array([-13.35513408]), + array([-13.3553658]), + array([-0.00017678]), + array([-2.81877194e-07]), + array([-5.76060941e-06]), + array([-16.14986326]), + array([-16.12506196]), + array([-16.10218626]), + array([-0.4302865]), + array([-0.44219735]), + array([-0.454108]), + array([-16.08745942]), + array([-16.09076109]), + array([-15.783408]), + array([0.02869382]), + array([0.02736799]), + array([-0.03488342]), + array([-15.8052029]), + array([-15.90606221]), + array([-16.35763084]), + array([-1.86440119e-08]), + array([1.14732381e-08]), + array([-3.40372731e-07]), + array([-5.44659558]), + array([-5.1049495]), + array([-5.16717931]), + array([3.60496012e-07]), + array([9.69265169e-07]), + array([-0.02894551]), + array([-20.6088099]), + array([-20.70611711]), + array([-20.95838918]), + array([-0.34117994]), + array([-0.26217231]), + array([-0.18258926]), + array([-21.17078392]), + array([-21.17093481]), + array([-21.30208954]), + array([-3.85399965e-06]), + array([2.05276347e-06]), + array([-0.00011977]), + array([-21.03602819]), + array([-21.03618227]), + array([-21.32634988]), + array([-3.87176245e-06]), + array([1.27023283e-06]), + array([-0.00011839]), + array([-20.66783248]), + array([-21.56691162]), + array([-21.56736002]), + array([-0.00041254]), + array([-1.49134888e-05]), + array([-9.24344768e-06]), + array([-20.68310944]), + array([-21.28535098]), + array([-21.28578522]), + array([-0.00039876]), + array([-1.85166457e-05]), + array([-7.35107472e-06]), + array([-20.40280825]), + array([-21.1635656]), + array([-21.1639906]), + array([-0.00035768]), + array([2.23781919e-06]), + array([-1.54451937e-06])]}}}) +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 TESTING ERROR -{'_ALL_': {'energy_per_atom': (20, 0.948803183848881), - 'forces': (327, 5.99958196226955), - 'virial_per_atom': (120, 3.00313990107971)}, - ('buildcell', 0): {'energy_per_atom': (10, 1.2757041140418846), - 'forces': (193, 7.187584060604819), - 'virial_per_atom': (60, 3.3162382635601446)}, - ('buildcell_minim_mid', 1): {'energy_per_atom': (10, 0.415973528941635), - 'forces': (134, 3.6647944942857413), - 'virial_per_atom': (60, 2.6533492627646478)}} +({'energy/atom': {'_ALL_': {'MAE': 0.4146027058097184, + 'RMSE': 0.764291291694789, + 'count': 20}, + 'buildcell / 0': {'MAE': 0.5448586452254149, + 'RMSE': 0.8187016050377846, + 'count': 10}, + 'buildcell_optimize_mid / 1': {'MAE': 0.28434676639402184, + 'RMSE': 0.7056982634451738, + 'count': 10}}, + 'forces': {'_ALL_': {'MAE': 4.120491629513679, + 'RMSE': 5.846333617602577, + 'count': 310}, + 'buildcell / 0': {'MAE': 4.689161607896771, + 'RMSE': 6.307132675135274, + 'count': 147}, + 'buildcell_optimize_mid / 1': {'MAE': 3.6076420171068415, + 'RMSE': 5.39713203700751, + 'count': 163}}, + 'virial/atom/comp': {'_ALL_': {'MAE': 1.3024663977215731, + 'RMSE': 2.3644573785608167, + 'count': 120}, + 'buildcell / 0': {'MAE': 2.109844278829948, + 'RMSE': 3.148090835781415, + 'count': 60}, + 'buildcell_optimize_mid / 1': {'MAE': 0.49508851661319875, + 'RMSE': 1.1273160513939515, + 'count': 60}}}, + {'energy/atom': {'_ALL_': [0.012373076558268803, + 0.10194198101267471, + 0.04527781868331293, + 0.004672961941623033, + 0.004651111762871363, + 0.005292890588078025, + 0.22968972455586356, + 2.208351448695637, + 0.19020559256618852, + 0.04101105757570034, + 0.09233900801058725, + 0.06818360420333791, + 0.07785669360779757, + 1.7241265768039997, + 0.03804399107731116, + 0.019367594227865936, + 0.3397975451130395, + 0.9641027437037484, + 0.6114000679256704, + 1.5133686275807916], + 'buildcell / 0': [0.09233900801058725, + 0.06818360420333791, + 0.07785669360779757, + 1.7241265768039997, + 0.03804399107731116, + 0.019367594227865936, + 0.3397975451130395, + 0.9641027437037484, + 0.6114000679256704, + 1.5133686275807916], + 'buildcell_optimize_mid / 1': [0.012373076558268803, + 0.10194198101267471, + 0.04527781868331293, + 0.004672961941623033, + 0.004651111762871363, + 0.005292890588078025, + 0.22968972455586356, + 2.208351448695637, + 0.19020559256618852, + 0.04101105757570034]}, + 'forces': {'_ALL_': [6.038304006683552, + 6.038304400355239, + 6.038304344681482, + 6.038304657888919, + 2.9764312769869083, + 2.976431368530876, + 4.4598206241955515e-07, + 2.2745057339323465, + 2.274480751591615, + 2.2745061763770016, + 2.274480453841037, + 4.804753200163624, + 4.804752820164058, + 1.6763054614240212e-07, + 5.273905444762322, + 5.273906053228621, + 5.273905723276185, + 5.273906225769028, + 1.270311255342452, + 1.2703115983514217, + 6.340346993658943e-07, + 1.9270491908842209, + 1.927108640228888, + 1.9270501893459122, + 1.9271086629841123, + 4.745927750132249, + 4.7459287001303885, + 6.363175307973213e-07, + 3.4397959888888074, + 3.439796062475792, + 3.439796180804155, + 3.439796306382254, + 0.8413016365921892, + 0.8413016989285329, + 4.195235392680606e-07, + 2.349091929157574, + 2.3491289892540688, + 2.349091850627753, + 2.349128916519334, + 0.9957442354521517, + 0.9957446654296783, + 1.6881943016134132e-07, + 0.676675479140783, + 0.6766780186425738, + 1.0393241204487236, + 1.0393232345815324, + 0.47713558466974515, + 0.47713279625015603, + 0.5352758920956383, + 0.5352719400349553, + 0.4716653197013027, + 0.47166478363841985, + 0.6136226966699881, + 0.6136127153234135, + 0.45143489951581994, + 0.45143490883133996, + 0.4293218813767383, + 0.4293287500560057, + 0.44471879529140945, + 0.4447187065667796, + 0.44471575065794194, + 0.44471961184365355, + 0.4447145902533229, + 0.4447193316273482, + 0.17920522028985594, + 0.1792070619624274, + 0.17920137024970148, + 0.17920411262279387, + 0.17920407984706876, + 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14.968516415329228, + 14.96850563573528, + 2.9615677509952163, + 6.082692562048564, + 4.618387867896196, + 2.3768913719294953, + 3.755147463750641, + 2.80145668913828, + 4.419725214186461, + 5.280088618948925, + 1.3382685742317422, + 3.2263010212706766, + 6.146013182992179, + 4.768572374933808, + 3.8777361745656633, + 2.340898238641187, + 3.595549069252595, + 6.970403457412608, + 1.2803997347662968, + 9.113346384937222, + 7.298947431563161, + 6.581395861097382, + 6.440789910412836, + 1.4904950535713217, + 3.979835726315304, + 9.509782532469218, + 6.6250091020204165, + 7.434752524301258, + 3.8633766065420043, + 7.171888296037915, + 7.0890953834364865, + 9.721311157640077, + 9.955765560833012, + 5.879339489212577, + 3.4159538757000876, + 6.067877279396137, + 6.299543090711408, + 5.399020025699676, + 7.747128998528579, + 5.664993342439943, + 3.5521110199485397, + 5.075165590448382, + 1.0888046650210175, + 4.506448696104719, + 5.837765097287995, + 6.309832006728468, + 11.09311591086346, + 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"/home/Software/python/system/extra/lib/python3.9/site-packages/click/testing.py", line 408, in invoke + return_value = cli.main(args=args or (), prog_name=prog_name, **extra) + File "/home/Software/python/system/extra/lib/python3.9/site-packages/click/core.py", line 1083, in main + sys.exit(e.exit_code) -LOG 2022-04-12 16:22:31: GAP_RSS_ITER_FIT STARTING, code version git 32cb355-dirty +LOG 2024-01-27 22:29:55: GAP_RSS_ITER_FIT STARTING, code version None -LOG 2022-04-12 16:22:31: GAP_RSS_ITER_FIT DOING STEP MD_bulk_defect_step 2 +LOG 2024-01-27 22:29:55: GAP_RSS_ITER_FIT DOING STEP MD_bulk_defect_step 2 -LOG 2022-04-12 16:22:34: minimizing with run_iter_1/GAP_iter_1.xml -LOG 2022-04-12 16:22:58: selecting minima from trajectories -LOG 2022-04-12 16:22:59: computing energy relative to nearby configs for group ALL file minima -LOG 2022-04-12 16:22:59: selecting from configs with flat histogram, kT 0.1, for minima -LOG 2022-04-12 16:22:59: computing descriptors and selecting from (optionally) flat histogram by descriptor for minima {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} -LOG 2022-04-12 16:23:00: creating supercells -LOG 2022-04-12 16:23:01: doing minim + MD -LOG 2022-04-12 16:23:01: group ALL -LOG 2022-04-12 16:24:10: selecting by flat histogram + by-descriptor from MD trajectories -LOG 2022-04-12 16:24:11: computing energy relative to nearby configs for group ALL file selected_fitting -LOG 2022-04-12 16:24:11: selecting from configs with flat histogram, kT 0.1, for selected_fitting -LOG 2022-04-12 16:24:11: computing descriptors and selecting from (optionally) flat histogram by descriptor for selected_fitting {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} -LOG 2022-04-12 16:24:13: evaluating with DFT -LOG 2022-04-12 16:27:30: fitting +LOG 2024-01-27 22:29:59: minimizing with run_iter_1/GAP_iter_1.xml +LOG 2024-01-27 22:30:30: selecting minima from trajectories +LOG 2024-01-27 22:30:32: computing energy relative to nearby configs for group ALL file minima +LOG 2024-01-27 22:30:32: selecting from configs with flat histogram, kT 0.1, for minima +LOG 2024-01-27 22:30:32: computing descriptors and selecting from (optionally) flat histogram by descriptor for minima {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} +LOG 2024-01-27 22:30:33: creating supercells +LOG 2024-01-27 22:30:34: doing optimize + MD +LOG 2024-01-27 22:30:34: group ALL +LOG 2024-01-27 22:34:38: selecting by flat histogram + by-descriptor from MD trajectories +LOG 2024-01-27 22:34:38: computing energy relative to nearby configs for group ALL file selected_fitting +LOG 2024-01-27 22:34:38: selecting from configs with flat histogram, kT 0.1, for selected_fitting +LOG 2024-01-27 22:34:39: computing descriptors and selecting from (optionally) flat histogram by descriptor for selected_fitting {3: [{'Z': 3, 'add_species': False, 'atom_sigma': 0.3, 'average': True, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.75, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}], 29: [{'Z': 29, 'add_species': False, 'atom_sigma': 0.28, 'average': True, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.7, 'l_max': 4, 'n_max': 10, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}]} +LOG 2024-01-27 22:34:41: evaluating with DFT +LOG 2024-01-27 23:05:04: fitting WARNING(FoX) Fortran made FoX insert a newline. If whitespace might be significant, check your output. WARNING(FoX) Fortran made FoX insert a newline. If whitespace might be significant, check your output. -LOG 2022-04-12 16:34:15: done +LOG 2024-01-27 23:12:43: done STDOUT Using buildcell to create random initial configs for composition (1, 1) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, ] Using buildcell to create random initial configs for composition (1, 0) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, , ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, , ] Using buildcell to create random initial configs for composition (1, 3) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, ] Using buildcell to create random initial configs for composition (3, 1) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, ] +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, ] Using buildcell to create random initial configs for composition (0, 1) fraction 0.2 N_configs_compos 20.0 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -merging buildcell types for this composition [, , ] -merging composition groups dict_values([{'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}]) -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.buildcell._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +merging buildcell types for this composition [, , ] +merging composition groups dict_values([{'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}, {'cur_confs': , 'frac': 0.2}]) +Running wfl.generate.optimize._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.descriptors.quippy._calc_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.generate.supercells._largest_bulk_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.generate.supercells._vacancy_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.generate.supercells._interstitial_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.generate.supercells._surface_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.generate.md._sample_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.generate.optimize._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.generate.md._sample_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.descriptors.quippy._calc_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.descriptors.quippy._calc_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=1 +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 doing stage 0 {'descriptors': [{'add_species': False, 'count_cutoff': 4.2, 'descriptor': {'Z': [3, 3], 'compact_clusters': True, 'cutoff': 4.5, 'cutoff_transition_width': 0.9, 'distance_Nb': True, 'order': 2}, 'fit': {'covariance_type': 'ard_se', 'f0': 0.0, 'n_sparse': 15, 'sparse_method': 'uniform', 'theta_uniform': 0.9}}, {'add_species': False, 'count_cutoff': 3.9, 'descriptor': {'Z': [3, 29], 'compact_clusters': True, 'cutoff': 4.2, 'cutoff_transition_width': 0.84, 'distance_Nb': True, 'order': 2}, 'fit': {'covariance_type': 'ard_se', 'f0': 0.0, 'n_sparse': 15, 'sparse_method': 'uniform', 'theta_uniform': 0.84}}, {'add_species': False, 'count_cutoff': 3.6, 'descriptor': {'Z': [29, 29], 'compact_clusters': True, 'cutoff': 3.9, 'cutoff_transition_width': 0.78, 'distance_Nb': True, 'order': 2}, 'fit': {'covariance_type': 'ard_se', 'f0': 0.0, 'n_sparse': 15, 'sparse_method': 'uniform', 'theta_uniform': 0.78}}], 'error_scale_factor': 10.0} -energy error MAE per atom 2.9366490287029925 per descriptor 0.253878296470276 -Got delta 0.253878296470276 +energy error MAE per atom 2.51876144439315 per descriptor 0.217062154762577 +Got delta 0.217062154762577 doing stage 1 {'descriptors': [{'add_species': False, 'descriptor': {'Z': 3, 'atom_sigma': 0.75, 'central_weight': 1.0, 'cutoff': 6.0, 'cutoff_transition_width': 0.5, 'l_max': 3, 'n_max': 12, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}, 'fit': {'covariance_type': 'dot_product', 'f0': 0.0, 'n_sparse': 1000, 'print_sparse_index': True, 'sparse_method': 'cur_points', 'zeta': 4}}, {'add_species': False, 'descriptor': {'Z': 29, 'atom_sigma': 0.65, 'central_weight': 1.0, 'cutoff': 5.6, 'cutoff_transition_width': 0.47, 'l_max': 3, 'n_max': 12, 'n_species': 2, 'soap': True, 'species_Z': [3, 29]}, 'fit': {'covariance_type': 'dot_product', 'f0': 0.0, 'n_sparse': 1000, 'print_sparse_index': True, 'sparse_method': 'cur_points', 'zeta': 4}}], 'error_scale_factor': 1.0} -energy error MAE per atom 0.3028418887571953 per descriptor 0.3028418887571953 -Got delta 0.3028418887571953 +energy error MAE per atom 1.5113450653187095 per descriptor 1.5113450653187095 +Got delta 1.5113450653187095 final GAPs in '['run_iter_2/GAP_iter_2.xml']' -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 FITTING ERROR -{'_ALL_': {'energy_per_atom': (200, 2.8022272026221144), - 'forces': (1315, 38.98376475980112), - 'virial_per_atom': (480, 2.4895256482254795)}, - ('buildcell', None): {'energy_per_atom': (30, 0.09635170775721645), - 'forces': (450, 11.857677845301417), - 'virial_per_atom': (180, 1.1110844606730723)}, - ('buildcell_minim_last_unconverged', None): {'energy_per_atom': (1, - 0.8113195958945176), - 'forces': (8, 18.570863841321902), - 'virial_per_atom': (6, - 1.7460177530519378)}, - ('buildcell_minim_mid', None): {'energy_per_atom': (29, 0.05944271901605217), - 'forces': (460, 6.954662866113751), - 'virial_per_atom': (174, 0.7768686350459875)}, - ('dimer', None): {'energy_per_atom': (120, 3.6144297449207836), - 'forces': (240, 86.08254595260814)}, - ('isolated_atom', None): {'energy_per_atom': (2, 0.0002069985045179479)}, - ('supercell_bulk_MD', None): {'energy_per_atom': (11, 0.39981038104366784), - 'forces': (66, 13.409127998282324), - 'virial_per_atom': (66, 3.530513508996365)}, - ('supercell_interstitial_minim_last_unconverged_MD', None): {'energy_per_atom': (1, - 0.0008407005106205487), - 'forces': (9, - 1.9828831389947548), - 'virial_per_atom': (6, - 0.0359588659599364)}, - ('supercell_surface_minim_last_unconverged_MD', None): {'energy_per_atom': (6, - 0.030610627074546155), - 'forces': (68, - 36.781514479698885), - 'virial_per_atom': (36, - 3.0844680483465363)}, - ('supercell_vacancy_minim_last_unconverged_MD', None): {'forces': (14, - 44.57947586564699), - 'virial_per_atom': (12, - 11.046226563695729)}} -Running with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 +({'energy/atom': {'_ALL_': {'MAE': 2.2325878688322796, + 'RMSE': 16.5984507108613, + 'count': 207}, + 'buildcell / None': {'MAE': 0.019584694033399144, + 'RMSE': 0.04542487778895828, + 'count': 30}, + 'buildcell_optimize_initial / None': {'MAE': 0.0002572420143409637, + 'RMSE': 0.0002572420143409637, + 'count': 1}, + 'buildcell_optimize_last_unconverged / None': {'MAE': 0.052813775321204515, + 'RMSE': 0.06169597722095478, + 'count': 4}, + 'buildcell_optimize_mid / None': {'MAE': 0.224518807934994, + 'RMSE': 0.6517704035597169, + 'count': 25}, + 'dimer / None': {'MAE': 3.529831465046077, + 'RMSE': 21.731668501369754, + 'count': 120}, + 'isolated_atom / None': {'MAE': 0.00010605435786509125, + 'RMSE': 0.00010610253638492544, + 'count': 2}, + 'supercell_bulk_MD / None': {'MAE': 2.004688628976597, + 'RMSE': 3.807224341407639, + 'count': 8}, + 'supercell_interstitial_optimize_last_converged_MD / None': {'MAE': 0.03347835533621368, + 'RMSE': 0.03347835533621368, + 'count': 1}, + 'supercell_interstitial_optimize_last_unconverged_MD / None': {'MAE': 0.21319614345537474, + 'RMSE': 0.22577327468435765, + 'count': 4}, + 'supercell_surface_optimize_last_unconverged_MD / None': {'MAE': 5.072842935194196, + 'RMSE': 8.785619120094733, + 'count': 3}, + 'supercell_vacancy_optimize_last_converged_MD / None': {'MAE': 0.0019390029054082714, + 'RMSE': 0.0024993679640966664, + 'count': 5}, + 'supercell_vacancy_optimize_last_unconverged_MD / None': {'MAE': 0.0004204475701985455, + 'RMSE': 0.000564243029053078, + 'count': 4}}, + 'forces': {'_ALL_': {'MAE': 16.724895058080307, + 'RMSE': 62.74704233939201, + 'count': 1359}, + 'buildcell / None': {'MAE': 11.566020578867018, + 'RMSE': 15.145288324014507, + 'count': 444}, + 'buildcell_optimize_initial / None': {'MAE': 1.2420393265452945, + 'RMSE': 1.265004576202125, + 'count': 20}, + 'buildcell_optimize_last_unconverged / None': {'MAE': 6.448216551616705, + 'RMSE': 8.778775512621113, + 'count': 53}, + 'buildcell_optimize_mid / None': {'MAE': 9.985867484990813, + 'RMSE': 21.249007719717728, + 'count': 412}, + 'dimer / None': {'MAE': 13.788916933773802, + 'RMSE': 47.59093507292407, + 'count': 240}, + 'supercell_bulk_MD / None': {'MAE': 52.6860191746647, + 'RMSE': 138.62811450313177, + 'count': 62}, + 'supercell_interstitial_optimize_last_converged_MD / None': {'MAE': 5.8568294398355185, + 'RMSE': 7.173108697281295, + 'count': 9}, + 'supercell_interstitial_optimize_last_unconverged_MD / None': {'MAE': 10.45488137858341, + 'RMSE': 13.584481164341536, + 'count': 24}, + 'supercell_surface_optimize_last_unconverged_MD / None': {'MAE': 140.5223578671205, + 'RMSE': 274.6326107617292, + 'count': 44}, + 'supercell_vacancy_optimize_last_converged_MD / None': {'MAE': 0.7306132374779117, + 'RMSE': 0.9103387735542726, + 'count': 35}, + 'supercell_vacancy_optimize_last_unconverged_MD / None': {'MAE': 1.5617811804313937, + 'RMSE': 1.6448229419938676, + 'count': 16}}, + 'virial/atom/comp': {'_ALL_': {'MAE': 2.19596180382445, + 'RMSE': 7.504082178115226, + 'count': 522}, + 'buildcell / None': {'MAE': 0.9891606319449465, + 'RMSE': 1.6462566451594864, + 'count': 180}, + 'buildcell_optimize_initial / None': {'MAE': 0.031897692603487245, + 'RMSE': 0.04540782779983767, + 'count': 6}, + 'buildcell_optimize_last_unconverged / None': {'MAE': 0.3745694480929987, + 'RMSE': 0.6354860952194609, + 'count': 24}, + 'buildcell_optimize_mid / None': {'MAE': 0.6745780424030032, + 'RMSE': 1.9309057738219, + 'count': 150}, + 'supercell_bulk_MD / None': {'MAE': 6.9729737871771285, + 'RMSE': 11.500615033479068, + 'count': 54}, + 'supercell_interstitial_optimize_last_converged_MD / None': {'MAE': 0.07287579900233772, + 'RMSE': 0.10312075163687652, + 'count': 6}, + 'supercell_interstitial_optimize_last_unconverged_MD / None': {'MAE': 2.150360468833208, + 'RMSE': 2.755607011252046, + 'count': 24}, + 'supercell_surface_optimize_last_unconverged_MD / None': {'MAE': 17.460008382455783, + 'RMSE': 29.58633957074833, + 'count': 24}, + 'supercell_vacancy_optimize_last_converged_MD / None': {'MAE': 0.13062427441367871, + 'RMSE': 0.2006728979523804, + 'count': 30}, + 'supercell_vacancy_optimize_last_unconverged_MD / None': {'MAE': 0.26374869212683555, + 'RMSE': 0.3800559299472381, + 'count': 24}}}, + {'energy/atom': {'_ALL_': [0.0022048896294379894, + 0.0020181364150109182, + 0.002928451097963247, + 0.0011483519732229386, + 0.3709894829640861, + 0.9573151266560435, + 5.500147553809226, + 9.200757039267781, + 0.000889638590865216, + 0.0006889895508810362, + 1.9988773836576712e-05, + 8.31733652113531e-05, + 0.0018643120777530608, + 0.004592781034515658, + 0.0025314323136147454, + 0.00041320688067281175, + 0.00029328222048508046, + 0.17550183065390224, + 0.3417004502760008, + 0.16415395564034618, + 0.17142833725124973, + 0.03347835533621368, + 0.00015337545603333336, + 0.0012367892075313414, + 15.217138640919023, + 1.071443135169936e-05, + 0.003514751576229269, + 0.012107250724453289, + 0.000474596825801088, + 0.07524334233034491, + 0.0005919604296806824, + 0.0002962020640240315, + 0.00041929940240326147, + 0.006039352063583747, + 0.04157547511471171, + 0.036666931029917915, + 0.025035268452664905, + 0.20173797648465364, + 0.00023791088925029236, + 0.0008089063798457641, + 0.06102815347678603, + 0.0004105299469896462, + 0.08634245593355327, + 0.0005140531637366497, + 0.0002402186310739296, + 0.0003611041102011825, + 0.00021269915387556182, + 0.006392917105428886, + 0.0009384193822623565, + 6.710651643926369e-05, + 0.019956037815230587, + 0.00022963636075323812, + 0.00025631947736703964, + 0.0008105130702920071, + 0.0050207186590685016, + 0.00010285726463254638, + 0.00010925145109763612, + 0.08598223032444374, + 0.04037554886920368, + 0.02217254281345457, + 0.016540957174656312, + 0.01347518464835068, + 0.008566221329767032, + 0.0018888322802157465, + 0.004456925336225104, + 0.008868138701827455, + 0.011438021535762344, + 0.01331529094453665, + 0.0150934328442216, + 0.015768759493819506, + 0.01330376735548644, + 0.00643290904032745, + 0.0037117263014709856, + 0.013594265072903844, + 0.019203910153484216, + 0.018974282417945187, + 0.0041799243169808875, + 0.013311734912572204, + 0.013051854819414233, + 0.008868869032313431, + 0.03765476166813864, + 0.05090574067498804, + 0.04140422871427463, + 0.0402537077441219, + 0.04432965650195786, + 0.03380260536558194, + 0.01369098750320702, + 0.008143135504646903, + 0.023349381242851214, + 0.025467449027146455, + 0.011267496702074026, + 0.019412559747887886, + 0.05843119065387664, + 0.0029538134653785963, + 0.10921587621963909, + 0.11603907362600328, + 0.11784947273536747, + 0.07312524103398377, + 0.24786835894645554, + 0.016091537884259544, + 0.22648781213728694, + 0.24321909785814505, + 0.12735060507126716, + 0.006969370002772535, + 0.08144485913955768, + 0.07639098636933944, + 0.01339962642894843, + 0.06928579479986519, + 0.1323257120055199, + 0.14492909585723185, + 0.09488537020843271, + 0.0027874730603496545, + 0.106133585766783, + 0.1603566427215884, + 0.12297946659370146, + 0.03356122209436486, + 0.06995123569841818, + 0.18423181077907225, + 0.27784280686380847, + 0.35094671431773566, + 0.4338596198546399, + 0.5413343763170069, + 0.6494867705743471, + 0.7337056697245536, + 0.8069728150619497, + 0.9352511133000877, + 1.2592167017907503, + 1.9974564515170445, + 3.425653844012818, + 5.836568251128681, + 9.520008398680178, + 13.842441146575661, + 19.157751247537504, + 28.444784400177284, + 41.31264572917447, + 226.4903318370747, + 46.260594150292, + 1.7449324523737033, + 0.6309944406287471, + 1.1247184194171282, + 1.3728330196642113, + 0.4727138627411933, + 0.5689049776984326, + 1.0446795674844678, + 0.839682832166621, + 0.26920666664426934, + 0.2616901815532293, + 0.5292748766667608, + 0.5367514169975267, + 0.399309932158205, + 0.22453412519876437, + 0.07473298624567892, + 0.025831250607984857, + 0.07807258191368283, + 0.1375140450940423, + 0.23835330818022604, + 0.2261565696114043, + 0.02559628702595451, + 0.45984548985081974, + 0.8225524260856134, + 0.8843920724153824, + 0.7265683047432066, + 0.40321741946767875, + 0.010198674499146465, + 0.2970473062514616, + 0.4279684085276565, + 0.3858071994933625, + 0.24592169548918275, + 0.09706820139710604, + 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array([0.16702672]), + array([-0.04290206]), + array([-0.0207292]), + array([-20.55858051]), + array([-21.20912228]), + array([-20.95243038]), + array([0.05500873]), + array([0.2247394]), + array([0.62953816])], + 'buildcell_optimize_initial / None': [array([0.31679367]), + array([0.30889767]), + array([0.30889562]), + array([-1.66803241e-06]), + array([-1.64175549e-07]), + array([-1.85152922e-07])], + 'buildcell_optimize_last_unconverged / None': [array([-10.74267558]), + array([-10.98360187]), + array([-10.98360036]), + array([-3.76445201e-07]), + array([2.53173382e-07]), + array([1.03589764e-07]), + array([0.60451225]), + array([0.60450925]), + array([0.45806872]), + array([1.29267384e-08]), + array([-1.88231454e-08]), + array([-2.5069935e-06]), + array([-15.64596322]), + array([-15.61377666]), + array([-15.5840879]), + array([-0.55841608]), + array([-0.57387383]), + array([-0.58933113]), + array([-4.86822255]), + array([-4.82284801]), + array([-5.11495631]), + array([0.01374442]), + array([0.0224745]), + array([-0.02196224])], + 'buildcell_optimize_mid / None': [array([-10.81304994]), + array([-10.14444207]), + array([-11.00232469]), + array([-0.01242709]), + array([0.32924041]), + array([-0.11850836]), + array([-10.69376442]), + array([-10.62063519]), + array([-10.77962461]), + array([-0.00124218]), + array([-0.00503962]), + array([-0.15504984]), + array([-10.66968108]), + array([-10.35313632]), + array([-10.54581692]), + array([0.03179355]), + array([0.05230222]), + array([-0.18949512]), + array([-10.66217699]), + array([-10.33456062]), + array([-10.56286666]), + array([-0.0008962]), + array([0.0058108]), + array([-0.18677704]), + array([-10.57075582]), + array([-10.19941425]), + array([-10.35328307]), + array([-0.00608116]), + array([0.01005518]), + array([-0.21837264]), + array([-11.15182629]), + array([-11.15542147]), + array([-11.45568929]), + array([2.77333498e-08]), + array([0.05365956]), + array([1.22991377e-08]), + array([-11.20340449]), + array([-10.78182606]), + array([-11.47165977]), + array([-3.66431039e-08]), + array([-0.05281171]), + array([5.10220434e-09]), + array([-11.18716001]), + array([-10.75708013]), + array([-11.48016717]), + array([-1.0040695e-07]), + array([-0.04879221]), + array([1.56418617e-08]), + array([-10.69670677]), + array([-10.93234189]), + array([-10.93234178]), + array([-5.66735894e-07]), + array([-8.24968886e-08]), + array([1.40797471e-07]), + array([0.24962181]), + array([0.21899589]), + array([0.17984989]), + array([0.04873496]), + array([0.06027552]), + array([0.07151081]), + array([-0.01964097]), + array([0.24650716]), + array([0.03460516]), + array([-0.05619854]), + array([-2.32445152e-08]), + array([2.01639168e-08]), + array([0.29890213]), + array([0.27375413]), + array([0.27375209]), + array([-1.7219103e-06]), + array([-2.40034606e-07]), + array([-1.32761522e-07]), + array([-17.03702292]), + array([-15.91892138]), + array([-15.91905429]), + array([-0.00013999]), + array([-9.44514605e-06]), + array([-1.02386944e-05]), + array([-16.47600786]), + array([-13.24640387]), + array([-13.24663664]), + array([-0.00016567]), + array([-2.61502596e-06]), + array([-6.66202336e-06]), + array([-16.63242422]), + array([-13.35513408]), + array([-13.3553658]), + array([-0.00017678]), + array([-2.81877194e-07]), + array([-5.76060941e-06]), + array([-16.14986326]), + array([-16.12506196]), + array([-16.10218626]), + array([-0.4302865]), + array([-0.44219735]), + array([-0.454108]), + array([-16.08745942]), + array([-16.09076109]), + array([-15.783408]), + array([0.02869382]), + array([0.02736799]), + array([-0.03488342]), + array([-15.8052029]), + array([-15.90606221]), + array([-16.35763084]), + array([-1.86440119e-08]), + array([1.14732381e-08]), + array([-3.40372731e-07]), + array([-5.44659558]), + array([-5.1049495]), + array([-5.16717931]), + array([3.60496012e-07]), + array([9.69265169e-07]), + array([-0.02894551]), + array([-20.6088099]), + array([-20.70611711]), + array([-20.95838918]), + array([-0.34117994]), + array([-0.26217231]), + array([-0.18258926]), + array([-21.17078392]), + array([-21.17093481]), + array([-21.30208954]), + array([-3.85399965e-06]), + array([2.05276347e-06]), + array([-0.00011977]), + array([-21.03602819]), + array([-21.03618227]), + array([-21.32634988]), + array([-3.87176245e-06]), + array([1.27023283e-06]), + array([-0.00011839]), + array([-20.66783248]), + array([-21.56691162]), + array([-21.56736002]), + array([-0.00041254]), + array([-1.49134888e-05]), + array([-9.24344768e-06]), + array([-20.68310944]), + array([-21.28535098]), + array([-21.28578522]), + array([-0.00039876]), + array([-1.85166457e-05]), + array([-7.35107472e-06]), + array([-20.40280825]), + array([-21.1635656]), + array([-21.1639906]), + array([-0.00035768]), + array([2.23781919e-06]), + array([-1.54451937e-06])], + 'supercell_bulk_MD / None': [array([-11.01428949]), + array([-11.04708641]), + array([-11.81253686]), + array([0.14008803]), + array([-2.5621474e-07]), + array([4.06536173e-07]), + array([-10.99200234]), + array([-10.98953922]), + array([-11.8270127]), + array([0.17560455]), + array([0.00431485]), + array([0.00059797]), + array([-10.98723767]), + array([-11.01957499]), + array([-11.8081086]), + array([0.14947691]), + array([6.88682808e-05]), + array([0.00326199]), + array([-10.9996419]), + array([-10.96242867]), + array([-11.81041795]), + array([0.17573971]), + array([0.01458788]), + array([0.00023757]), + array([-11.89221563]), + array([-11.89325733]), + array([-9.4470862]), + array([0.16773123]), + array([-0.08099144]), + array([-0.01525117]), + array([-9.75737359]), + array([-9.68212183]), + array([-10.92777475]), + array([-0.1172635]), + array([-0.27272079]), + array([1.13621143]), + array([-6.44393019]), + array([4.31403042]), + array([55.14588944]), + array([-32.44413102]), + array([18.15146386]), + array([-8.7160171]), + array([11.49023994]), + array([-10.3124826]), + array([11.86078631]), + array([-4.12361932]), + array([23.00947543]), + array([-3.92735648]), + array([-8.44786106]), + array([-3.71053916]), + array([0.20097009]), + array([-9.1873741]), + array([5.30673477]), + array([-4.37300962])], + 'supercell_interstitial_optimize_last_converged_MD / None': [array([-12.61508825]), + array([-12.61524683]), + array([-14.61432273]), + array([-2.0826677e-08]), + array([-9.04425415e-08]), + array([-0.00016704])], + 'supercell_interstitial_optimize_last_unconverged_MD / None': [array([2.71132213]), + array([0.27944067]), + array([3.29194875]), + array([0.01768903]), + array([1.32974351]), + array([-1.30262847]), + array([4.03328853]), + array([2.31755134]), + array([1.78633887]), + array([0.10585524]), + array([-0.37431901]), + array([1.97998623]), + array([2.58979151]), + array([1.81692205]), + array([4.71240177]), + array([-0.50497987]), + array([0.20823888]), + array([0.25782538]), + array([2.63099106]), + array([1.93781893]), + array([3.80573179]), + array([-0.57948534]), + array([0.66610119]), + array([1.66950674])], + 'supercell_surface_optimize_last_unconverged_MD / None': [array([-14.88438895]), + array([-14.57917085]), + array([-15.53678927]), + array([0.15303034]), + array([-0.03062926]), + array([-0.10203817]), + array([-20.2896419]), + array([-21.1843562]), + array([-22.79826606]), + array([-0.0244373]), + array([-0.00619648]), + array([0.25132922]), + array([-16.40278448]), + array([-17.26346096]), + array([-20.31733354]), + array([0.86924275]), + array([4.1157604]), + array([1.30034972]), + array([62.15148313]), + array([147.68321511]), + array([153.06444441]), + array([174.2011503]), + array([131.47223367]), + array([123.36019162])], + 'supercell_vacancy_optimize_last_converged_MD / None': [array([0.04818151]), + array([0.04818087]), + array([0.04818238]), + array([-3.96048253e-06]), + array([-2.27853086e-06]), + array([-3.52428438e-06]), + array([0.04724265]), + array([0.04859463]), + array([0.04735912]), + array([0.00048794]), + array([0.00062906]), + array([0.00058188]), + array([0.05554497]), + array([0.04407298]), + array([0.04775349]), + array([0.00053131]), + array([0.00018132]), + array([0.0025695]), + array([0.07633717]), + array([0.06049097]), + array([0.0634603]), + array([0.00531966]), + array([0.01328939]), + array([0.01274502]), + array([0.08390854]), + array([0.06957918]), + array([0.08440612]), + array([-0.0003539]), + array([0.01080654]), + array([0.01434321])], + 'supercell_vacancy_optimize_last_unconverged_MD / None': [array([0.01937393]), + array([0.01937474]), + array([-0.40602593]), + array([-6.19107186e-07]), + array([1.90742546e-06]), + array([3.78545242e-06]), + array([-0.01750699]), + array([-0.03999138]), + array([-0.20614836]), + array([0.03398902]), + array([-0.02722038]), + array([-0.14757015]), + array([0.00903259]), + array([0.10280177]), + array([-0.26716165]), + array([0.11286594]), + array([-0.17390524]), + array([-0.18702303]), + array([-0.09652207]), + array([0.1361056]), + array([-0.28061503]), + array([-0.02295553]), + array([0.02366562]), + array([-0.0353761])]}}}) +Running wfl.calculators.generic._run_autopara_wrappable with num_python_subprocesses=16, num_inputs_per_python_subprocess=10 TESTING ERROR -{'_ALL_': {'energy_per_atom': (30, 148.2894571741439), - 'forces': (392, 217.2731312125803), - 'virial_per_atom': (180, 8.203711167914062)}, - ('buildcell', 0): {'energy_per_atom': (10, 1.9428183429021875), - 'forces': (193, 22.131800993417112), - 'virial_per_atom': (60, 7.2707580274763375)}, - ('buildcell_minim_mid', 1): {'energy_per_atom': (10, 0.32456671283851174), - 'forces': (134, 7.657107407281965), - 'virial_per_atom': (60, 2.8966187792399674)}, - ('supercell_bulk_MD', 2): {'energy_per_atom': (7, 0.2790219998736308), - 'forces': (42, 10.996107229440538), - 'virial_per_atom': (42, 4.767693816933866)}, - ('supercell_interstitial_minim_last_unconverged_MD', 2): {'energy_per_atom': (1, - 27.821289615130993), - 'forces': (9, - 1424.018947607861), - 'virial_per_atom': (6, - 26.615869798607303)}, - ('supercell_vacancy_minim_last_unconverged_MD', 2): {'energy_per_atom': (2, - 573.968433485082), - 'forces': (14, - 102.62457177520861), - 'virial_per_atom': (12, - 16.41587990137206)}} +({'energy/atom': {'_ALL_': {'MAE': 29.23860939559973, + 'RMSE': 110.09410043947797, + 'count': 30}, + 'buildcell / 0': {'MAE': 1.6314444923452736, + 'RMSE': 2.1410700858272986, + 'count': 10}, + 'buildcell_optimize_mid / 1': {'MAE': 0.14835457017654122, + 'RMSE': 0.20176196367007804, + 'count': 10}, + 'supercell_bulk_MD / 2': {'MAE': 0.04573293415835873, + 'RMSE': 0.06370716162429797, + 'count': 5}, + 'supercell_interstitial_optimize_last_converged_MD / 2': {'MAE': 5.636681295106371, + 'RMSE': 7.854051752853014, + 'count': 2}, + 'supercell_surface_optimize_last_unconverged_MD / 2': {'MAE': 423.9161948342778, + 'RMSE': 426.29314235449914, + 'count': 2}, + 'supercell_vacancy_optimize_last_unconverged_MD / 2': {'MAE': 0.025874313213432698, + 'RMSE': 0.025874313213432698, + 'count': 1}}, + 'forces': {'_ALL_': {'MAE': 135.82128783324575, + 'RMSE': 1091.9346999969114, + 'count': 396}, + 'buildcell / 0': {'MAE': 17.23541958160255, + 'RMSE': 22.897839597302745, + 'count': 147}, + 'buildcell_optimize_mid / 1': {'MAE': 7.9586363091708385, + 'RMSE': 11.118453221614628, + 'count': 163}, + 'supercell_bulk_MD / 2': {'MAE': 3.67117810033484, + 'RMSE': 5.0968846185824015, + 'count': 40}, + 'supercell_interstitial_optimize_last_converged_MD / 2': {'MAE': 58.516059743916486, + 'RMSE': 96.69295206532566, + 'count': 18}, + 'supercell_surface_optimize_last_unconverged_MD / 2': {'MAE': 2031.1774196559356, + 'RMSE': 4434.207490450338, + 'count': 24}, + 'supercell_vacancy_optimize_last_unconverged_MD / 2': {'MAE': 1.4928284821348694, + 'RMSE': 1.5831218502797046, + 'count': 4}}, + 'virial/atom/comp': {'_ALL_': {'MAE': 12.037609360450444, + 'RMSE': 37.16589255773984, + 'count': 180}, + 'buildcell / 0': {'MAE': 8.757848295670248, + 'RMSE': 13.929095227233075, + 'count': 60}, + 'buildcell_optimize_mid / 1': {'MAE': 1.4467671376615618, + 'RMSE': 3.0244157848086526, + 'count': 60}, + 'supercell_bulk_MD / 2': {'MAE': 1.8406249914567328, + 'RMSE': 4.526859354141043, + 'count': 30}, + 'supercell_interstitial_optimize_last_converged_MD / 2': {'MAE': 14.956730986172182, + 'RMSE': 29.961032445086808, + 'count': 12}, + 'supercell_surface_optimize_last_unconverged_MD / 2': {'MAE': 109.44312715576591, + 'RMSE': 136.9452916544308, + 'count': 12}, + 'supercell_vacancy_optimize_last_unconverged_MD / 2': {'MAE': 1.0792852390354433, + 'RMSE': 1.2744490850489814, + 'count': 6}}}, + {'energy/atom': {'_ALL_': [0.0017441718189812327, + 0.0091364310221842, + 0.0326825930750867, + 0.060872149927412966, + 0.12422932494812855, + 0.025874313213432698, + 0.16731634898223535, + 11.106046241230507, + 378.96174037534934, + 468.8706492932063, + 4.670297498520084, + 3.551671909796177, + 1.064545398613498, + 1.355589152853139, + 0.07764865922191055, + 0.364251932915723, + 0.4678842238423837, + 1.069467724142616, + 1.5975025578275786, + 2.0955858657196273, + 0.18821017650171923, + 0.18671019535453737, + 0.07641336290267242, + 0.01007619611038435, + 0.05660492997553357, + 0.08307464313556157, + 0.18808539490724074, + 0.5124908318902723, + 0.14655453211570957, + 0.03532543887178097], + 'buildcell / 0': [4.670297498520084, + 3.551671909796177, + 1.064545398613498, + 1.355589152853139, + 0.07764865922191055, + 0.364251932915723, + 0.4678842238423837, + 1.069467724142616, + 1.5975025578275786, + 2.0955858657196273], + 'buildcell_optimize_mid / 1': [0.18821017650171923, + 0.18671019535453737, + 0.07641336290267242, + 0.01007619611038435, + 0.05660492997553357, + 0.08307464313556157, + 0.18808539490724074, + 0.5124908318902723, + 0.14655453211570957, + 0.03532543887178097], + 'supercell_bulk_MD / 2': [0.0017441718189812327, + 0.0091364310221842, + 0.0326825930750867, + 0.060872149927412966, + 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array([5.5451512e-08]), + array([-11.15142582]), + array([-10.66317763]), + array([-11.43882361]), + array([6.10678191e-08]), + array([-0.02483473]), + array([-4.00139615e-08]), + array([0.01011279]), + array([0.25483607]), + array([0.03980613]), + array([-0.05747085]), + array([-5.37575989e-09]), + array([-1.21299198e-08]), + array([0.34878044]), + array([0.28080144]), + array([0.28079903]), + array([-2.00135396e-06]), + array([1.18628775e-07]), + array([9.16826264e-08]), + array([0.3715963]), + array([0.26744743]), + array([0.26744495]), + array([-2.14627257e-06]), + array([-1.16995649e-07]), + array([-2.725878e-07]), + array([-20.28159908]), + array([-20.40505442]), + array([-20.72511598]), + array([-0.4328602]), + array([-0.33262213]), + array([-0.231654]), + array([-19.13665685]), + array([-19.60070082]), + array([-20.02687279]), + array([-0.09491509]), + array([-0.166496]), + array([-0.27155933]), + array([-20.83134391]), + array([-21.28688263]), + array([-21.28729894]), + array([-0.00038407]), + array([-1.89588671e-05]), + array([-7.44633302e-06]), + array([-19.78531401]), + array([-20.8863728]), + array([-20.88675647]), + array([-0.00030676]), + array([1.52237539e-05]), + array([7.66478236e-06])], + 'buildcell / 0': [array([-10.92517351]), + array([-10.82689349]), + array([-11.1064524]), + array([-0.06093109]), + array([-0.15954414]), + array([-0.07823301]), + array([-10.90839253]), + array([-10.04156083]), + array([-11.34408089]), + array([-0.09200156]), + array([-0.02784223]), + array([-0.00918256]), + array([-10.77103215]), + array([-10.67386933]), + array([-10.78917624]), + array([-0.28526199]), + array([-0.11861192]), + array([-0.15006026]), + array([-10.92381652]), + array([-11.11922419]), + array([-11.35102116]), + array([-0.22673054]), + array([-0.25178454]), + array([-0.16441414]), + array([0.25394841]), + array([0.21113367]), + array([0.17781761]), + array([0.05651001]), + array([-0.08408124]), + array([-0.01391195]), + array([-0.04334273]), + array([0.40640148]), + array([0.05322338]), + array([0.0086212]), + array([-0.0644558]), + array([-0.01133652]), + array([0.35345465]), + array([0.28479263]), + array([0.05558952]), + array([-0.16089895]), + array([-0.18293072]), + array([-0.1128266]), + array([-15.96623688]), + array([-16.56284676]), + array([-16.53277239]), + array([0.17423521]), + array([0.07388038]), + array([-0.14014933]), + array([-5.46806461]), + array([-5.55651073]), + array([-5.33186947]), + array([-0.02010587]), + array([-0.04782661]), + array([0.00877714]), + array([-21.1687254]), + array([-21.71161539]), + array([-21.50218864]), + array([-0.71576556]), + array([0.31861982]), + array([0.30207919])], + 'buildcell_optimize_mid / 1': [array([-11.13983735]), + array([-10.93467279]), + array([-11.42739482]), + array([7.09754897e-08]), + array([0.03580062]), + array([-8.55985806e-09]), + array([-11.13076206]), + array([-10.70660662]), + array([-11.43566546]), + array([2.6034015e-07]), + array([0.02226397]), + array([5.5451512e-08]), + array([-11.15142582]), + array([-10.66317763]), + array([-11.43882361]), + array([6.10678191e-08]), + array([-0.02483473]), + array([-4.00139615e-08]), + array([0.01011279]), + array([0.25483607]), + array([0.03980613]), + array([-0.05747085]), + array([-5.37575989e-09]), + array([-1.21299198e-08]), + array([0.34878044]), + array([0.28080144]), + array([0.28079903]), + array([-2.00135396e-06]), + array([1.18628775e-07]), + array([9.16826264e-08]), + array([0.3715963]), + array([0.26744743]), + array([0.26744495]), + array([-2.14627257e-06]), + array([-1.16995649e-07]), + array([-2.725878e-07]), + array([-20.28159908]), + array([-20.40505442]), + array([-20.72511598]), + array([-0.4328602]), + array([-0.33262213]), + array([-0.231654]), + array([-19.13665685]), + array([-19.60070082]), + array([-20.02687279]), + array([-0.09491509]), + array([-0.166496]), + array([-0.27155933]), + array([-20.83134391]), + array([-21.28688263]), + array([-21.28729894]), + array([-0.00038407]), + array([-1.89588671e-05]), + array([-7.44633302e-06]), + array([-19.78531401]), + array([-20.8863728]), + array([-20.88675647]), + array([-0.00030676]), + array([1.52237539e-05]), + array([7.66478236e-06])], + 'supercell_bulk_MD / 2': [array([-11.02452395]), + array([-11.04690368]), + array([-11.82671802]), + array([0.14292859]), + array([-0.00041027]), + array([-0.00093517]), + array([-11.02296472]), + array([-11.03037101]), + array([-11.82261849]), + array([0.15335329]), + array([0.00015835]), + array([-0.00175406]), + array([-11.00631738]), + array([-10.99860372]), + array([-11.83994484]), + array([0.15990824]), + array([0.00724685]), + array([0.00231206]), + array([-10.96938417]), + array([-10.95639167]), + array([-11.74998484]), + array([0.13624274]), + array([0.04622902]), + array([0.03425732]), + array([-11.00495973]), + array([-10.73353432]), + array([-11.54197916]), + array([0.21968131]), + array([0.06686663]), + array([-0.03693093])], + 'supercell_interstitial_optimize_last_converged_MD / 2': [array([-12.25685723]), + array([-12.25445964]), + array([-14.36698034]), + array([0.08284038]), + array([0.01012604]), + array([-0.01915371]), + array([-10.25839594]), + array([-9.46287908]), + array([-15.04322075]), + array([0.30775633]), + array([0.1166851]), + array([2.04675028])], + 'supercell_surface_optimize_last_unconverged_MD / 2': [array([16.42923467]), + array([61.62983858]), + array([38.34770487]), + array([68.23914914]), + array([51.97888112]), + array([55.02264021]), + array([41.43344385]), + array([62.41469881]), + array([98.05442202]), + array([97.95585335]), + array([92.40170887]), + array([71.37613656])], + 'supercell_vacancy_optimize_last_unconverged_MD / 2': [array([-0.04785241]), + array([0.02510025]), + array([-0.29764658]), + array([0.06148154]), + array([-0.01979553]), + array([0.00333331])]}}}) +returned traceback + File "/home/Software/python/system/extra/lib/python3.9/site-packages/click/testing.py", line 408, in invoke + return_value = cli.main(args=args or (), prog_name=prog_name, **extra) + File "/home/Software/python/system/extra/lib/python3.9/site-packages/click/core.py", line 1083, in main + sys.exit(e.exit_code) . =============================== warnings summary =============================== tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/tests/test_cli_rss.py:120: UserWarning: gap_fit is not stable, and test does not actually use exact reference GAP potential, so CPU-dependent math may make this test fail. + /home/cluster2/bernstei/src/work/workflow_devel/tests/test_cli_rss.py:124: UserWarning: gap_fit is not stable, and test does not actually use exact reference GAP potential, so CPU-dependent math may make this test fail. warnings.warn("gap_fit is not stable, and test does not actually use exact " tests/test_cli_rss.py::test_cli_rss_full @@ -327,820 +37063,49 @@ tests/test_cli_rss.py::test_cli_rss_full /home/cluster2/bernstei/src/work/workflow_devel/wfl/cli/gap_rss_iter_fit.py:67: UserWarning: Setting initial seeds to 45,46,47. If autoparallelization is on (WFL_NUM_PYTHON_SUBPROCESSES, etc), this will not affect runs on other threads. warnings.warn(f'Setting initial seeds to {ctx.obj["seeds"]}. If autoparallelization ' -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 30 type isolated_atom - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 30 type isolated_atom - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 31 type isolated_atom - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 31 type isolated_atom - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 32 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 33 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 34 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 35 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 36 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 37 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 38 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 39 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 40 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 41 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 42 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 43 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 44 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 45 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 46 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 47 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 48 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 49 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 50 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 51 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 52 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 53 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 54 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 55 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 56 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 57 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 58 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 59 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 60 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 61 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 62 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 63 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 64 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 65 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 66 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 67 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 68 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 69 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 70 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 71 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 72 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 73 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 74 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 75 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 76 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 77 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 78 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 79 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 80 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 81 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 82 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 83 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 84 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 85 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 86 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 87 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 88 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 89 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 90 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 91 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 92 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 93 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 94 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 95 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 96 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 97 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 98 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 99 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 100 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 101 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 102 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 103 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 104 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 105 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 106 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 107 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 108 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 109 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 110 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 111 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 112 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 113 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 114 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 115 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 116 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 117 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 118 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 119 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 120 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 121 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 122 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 123 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 124 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 125 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 126 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 127 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 128 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 129 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 130 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 131 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 132 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 133 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 134 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 135 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 136 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 137 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 138 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 139 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 140 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 141 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 142 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 143 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 144 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 145 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 146 type dimer - warnings.warn( +tests/test_cli_rss.py: 601 warnings + /opt/local/python/quippy/2023-01-16/lib64/python3.9/site-packages/quippy/potential_module.py:394: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.) + quippy._quippy.f90wrap_potential_calc(this=self._handle, at=at._handle, energy=energy, force=force, virial=virial, \ tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 147 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 148 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 149 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 150 type dimer - warnings.warn( + /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/error.py:208: UserWarning: Missing reference or calculated property 'virial/atom/comp', 122 times + warnings.warn(f"Missing reference or calculated property '{missed_prop}', {count} times") tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 151 type dimer - warnings.warn( + /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/error.py:208: UserWarning: Missing reference or calculated property 'forces', 2 times + warnings.warn(f"Missing reference or calculated property '{missed_prop}', {count} times") tests/test_cli_rss.py::test_cli_rss_full /home/cluster2/bernstei/src/work/workflow_devel/wfl/cli/gap_rss_iter_fit.py:67: UserWarning: Setting initial seeds to 48,49,50. If autoparallelization is on (WFL_NUM_PYTHON_SUBPROCESSES, etc), this will not affect runs on other threads. warnings.warn(f'Setting initial seeds to {ctx.obj["seeds"]}. If autoparallelization ' -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 60 type isolated_atom - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 60 type isolated_atom - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 61 type isolated_atom - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 61 type isolated_atom - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 152 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 153 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 154 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 155 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 156 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 157 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 158 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 159 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 160 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 161 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 162 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 163 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 164 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 165 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 166 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 167 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 168 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 169 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 170 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 171 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 172 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 173 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 174 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 175 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 176 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 177 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 178 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 179 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 180 type dimer - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 181 type dimer - warnings.warn( - tests/test_cli_rss.py::test_cli_rss_full /home/cluster2/bernstei/src/work/workflow_devel/wfl/cli/gap_rss_iter_fit.py:67: UserWarning: Setting initial seeds to 51,52,53. If autoparallelization is on (WFL_NUM_PYTHON_SUBPROCESSES, etc), this will not affect runs on other threads. warnings.warn(f'Setting initial seeds to {ctx.obj["seeds"]}. If autoparallelization ' tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 11 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 12 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 13 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 14 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 17 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 18 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 19 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 21 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 22 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 23 that does not have "REF__energy" field - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 11 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 11 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 11 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 12 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 12 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 12 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 13 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 13 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 13 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 14 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 14 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 14 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 15 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 16 type supercell_vacancy_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 17 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 17 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 17 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 18 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 18 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 18 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 19 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 19 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 19 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 21 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 21 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 21 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( - -tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 22 type supercell_interstitial_minim_last_unconverged_MD + /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 24 that does not have "REF__energy" field warnings.warn( tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 22 type supercell_interstitial_minim_last_unconverged_MD + /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 25 that does not have "REF__energy" field warnings.warn( tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 22 type supercell_interstitial_minim_last_unconverged_MD + /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py:54: UserWarning: While modifying sigma, skipping configuration # 26 that does not have "REF__energy" field warnings.warn( tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference energy property from config 23 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( + /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/error.py:208: UserWarning: Missing reference or calculated property 'energy/atom', 5 times + warnings.warn(f"Missing reference or calculated property '{missed_prop}', {count} times") tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference forces property from config 23 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( + /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/error.py:208: UserWarning: Missing reference or calculated property 'virial/atom/comp', 125 times + warnings.warn(f"Missing reference or calculated property '{missed_prop}', {count} times") tests/test_cli_rss.py::test_cli_rss_full - /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/ref_error.py:125: UserWarning: missing reference stress property from config 23 type supercell_interstitial_minim_last_unconverged_MD - warnings.warn( + /home/cluster2/bernstei/src/work/workflow_devel/wfl/fit/error.py:208: UserWarning: Missing reference or calculated property 'forces', 5 times + warnings.warn(f"Missing reference or calculated property '{missed_prop}', {count} times") --- Docs: https://docs.pytest.org/en/stable/warnings.html -================= 1 passed, 205 warnings in 2462.24s (0:41:02) ================= -WARNING: Potential_initialise using default init_args "Potential xml_label=GAP_2022_4_12_-240_16_8_13_293" -WARNING: Potential_calc: cutoff of Atoms object (-1.0000000000000000) < Potential cutoff (4.5000000000000000) - increasing it now -WARNING: Potential_initialise using default init_args "Potential xml_label=GAP_iter_0" -WARNING: Potential_initialise using default init_args "Potential xml_label=GAP_2022_4_12_-240_16_17_27_985" -WARNING: Potential_initialise using default init_args "Potential xml_label=GAP_iter_1" -WARNING: Potential_initialise using default init_args "Potential xml_label=GAP_2022_4_12_-240_16_27_31_841" -WARNING: Potential_initialise using default init_args "Potential xml_label=GAP_iter_2" +-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html +================= 1 passed, 614 warnings in 8386.50s (2:19:46) ================= diff --git a/tests/assets/normal_modes/displaced_out.xyz b/tests/assets/normal_modes/displaced_out.xyz index 38c5180d..806b65fd 100644 --- a/tests/assets/normal_modes/displaced_out.xyz +++ b/tests/assets/normal_modes/displaced_out.xyz @@ -1,90 +1,90 @@ 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61964839667216 free_energy=-111.61964839667216 disp_direction=0x- pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61964839667216 REF_free_energy=-111.61964839667216 disp_direction=0x- pbc="F F F" O -0.01000000 -0.00000000 0.11442792 0.00004202 -0.00000000 -0.00247550 H -0.00000000 0.78302105 -0.47462996 -0.00002101 -0.00128625 0.00123775 H 0.00000000 -0.78302105 -0.47462996 -0.00002101 0.00128625 0.00123775 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61964839667216 free_energy=-111.61964839667216 disp_direction=0x+ pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61964839667216 REF_free_energy=-111.61964839667216 disp_direction=0x+ pbc="F F F" O 0.01000000 -0.00000000 0.11442792 -0.00004202 -0.00000000 -0.00247550 H -0.00000000 0.78302105 -0.47462996 0.00002101 -0.00128625 0.00123775 H 0.00000000 -0.78302105 -0.47462996 0.00002101 0.00128625 0.00123775 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61641230140648 free_energy=-111.61641230140648 disp_direction=0y- pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61641230140648 REF_free_energy=-111.61641230140648 disp_direction=0y- pbc="F F F" O 0.00000000 -0.01000000 0.11442792 -0.00000000 0.64712717 0.01700441 H -0.00000000 0.78302105 -0.47462996 -0.00000000 -0.31627108 0.23501960 H 0.00000000 -0.78302105 -0.47462996 0.00000000 -0.33085609 -0.25202401 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61641230140644 free_energy=-111.61641230140644 disp_direction=0y+ pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61641230140644 REF_free_energy=-111.61641230140644 disp_direction=0y+ pbc="F F F" O 0.00000000 0.01000000 0.11442792 0.00000000 -0.64712717 0.01700441 H -0.00000000 0.78302105 -0.47462996 -0.00000000 0.33085609 -0.25202401 H 0.00000000 -0.78302105 -0.47462996 0.00000000 0.31627108 0.23501960 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61769816623836 free_energy=-111.61769816623836 disp_direction=0z- pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61769816623836 REF_free_energy=-111.61769816623836 disp_direction=0z- pbc="F F F" O 0.00000000 -0.00000000 0.10442792 0.00000000 -0.00000000 0.39022551 H -0.00000000 0.78302105 -0.47462996 0.00000000 0.18695694 -0.19511276 H 0.00000000 -0.78302105 -0.47462996 -0.00000000 -0.18695694 -0.19511276 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61773561839831 free_energy=-111.61773561839831 disp_direction=0z+ pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61773561839831 REF_free_energy=-111.61773561839831 disp_direction=0z+ pbc="F F F" O 0.00000000 -0.00000000 0.12442792 0.00000000 -0.00000000 -0.38220511 H -0.00000000 0.78302105 -0.47462996 -0.00000000 -0.17626900 0.19110255 H 0.00000000 -0.78302105 -0.47462996 0.00000000 0.17626900 0.19110255 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61964843062746 free_energy=-111.61964843062746 disp_direction=1x- pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61964843062746 REF_free_energy=-111.61964843062746 disp_direction=1x- pbc="F F F" O 0.00000000 -0.00000000 0.11442792 -0.00001825 0.00206632 -0.00059594 H -0.01000000 0.78302105 -0.47462996 0.00001984 -0.00167817 0.00107520 H 0.00000000 -0.78302105 -0.47462996 -0.00000159 -0.00038815 -0.00047927 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61964843062746 free_energy=-111.61964843062746 disp_direction=1x+ pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61964843062746 REF_free_energy=-111.61964843062746 disp_direction=1x+ pbc="F F F" O 0.00000000 -0.00000000 0.11442792 0.00001825 0.00206632 -0.00059594 H 0.01000000 0.78302105 -0.47462996 -0.00001984 -0.00167817 0.00107520 H 0.00000000 -0.78302105 -0.47462996 0.00000159 -0.00038815 -0.00047927 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61800643635685 free_energy=-111.61800643635685 disp_direction=1y- pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61800643635685 REF_free_energy=-111.61800643635685 disp_direction=1y- pbc="F F F" O 0.00000000 -0.00000000 0.11442792 -0.00000000 -0.33060535 0.19004189 H -0.00000000 0.77302105 -0.47462996 0.00000000 0.33052639 -0.22078611 H 0.00000000 -0.78302105 -0.47462996 0.00000000 0.00007896 0.03074422 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61805983610446 free_energy=-111.61805983610446 disp_direction=1y+ pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61805983610446 REF_free_energy=-111.61805983610446 disp_direction=1y+ pbc="F F F" O 0.00000000 -0.00000000 0.11442792 0.00000000 0.31653042 -0.17328217 H -0.00000000 0.79302105 -0.47462996 -0.00000000 -0.31553039 0.20439703 H 0.00000000 -0.78302105 -0.47462996 -0.00000000 -0.00100004 -0.03111486 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61871620519298 free_energy=-111.61871620519298 disp_direction=1z- pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61871620519298 REF_free_energy=-111.61871620519298 disp_direction=1z- pbc="F F F" O 0.00000000 -0.00000000 0.11442792 0.00000000 0.23820019 -0.19088479 H -0.00000000 0.78302105 -0.48462996 -0.00000000 -0.20709253 0.18636244 H 0.00000000 -0.78302105 -0.47462996 -0.00000000 -0.03110765 0.00452235 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61869927942718 free_energy=-111.61869927942718 disp_direction=1z+ pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61869927942718 REF_free_energy=-111.61869927942718 disp_direction=1z+ pbc="F F F" O 0.00000000 -0.00000000 0.11442792 0.00000000 -0.24872158 0.19533874 H -0.00000000 0.78302105 -0.46462996 -0.00000000 0.21797550 -0.18983270 H 0.00000000 -0.78302105 -0.47462996 -0.00000000 0.03074608 -0.00550604 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61964843062752 free_energy=-111.61964843062752 disp_direction=2x- pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61964843062752 REF_free_energy=-111.61964843062752 disp_direction=2x- pbc="F F F" O 0.00000000 -0.00000000 0.11442792 -0.00001825 -0.00206632 -0.00059594 H -0.00000000 0.78302105 -0.47462996 -0.00000159 0.00038815 -0.00047927 H -0.01000000 -0.78302105 -0.47462996 0.00001984 0.00167817 0.00107520 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61964843062752 free_energy=-111.61964843062752 disp_direction=2x+ pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61964843062752 REF_free_energy=-111.61964843062752 disp_direction=2x+ pbc="F F F" O 0.00000000 -0.00000000 0.11442792 0.00001825 -0.00206632 -0.00059594 H -0.00000000 0.78302105 -0.47462996 0.00000159 0.00038815 -0.00047927 H 0.01000000 -0.78302105 -0.47462996 -0.00001984 0.00167817 0.00107520 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61805983610444 free_energy=-111.61805983610444 disp_direction=2y- pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61805983610444 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REF_free_energy=-111.61871620519298 disp_direction=2z- pbc="F F F" O 0.00000000 -0.00000000 0.11442792 -0.00000000 -0.23820019 -0.19088479 H -0.00000000 0.78302105 -0.47462996 0.00000000 0.03110765 0.00452235 H 0.00000000 -0.78302105 -0.48462996 0.00000000 0.20709253 0.18636244 3 -Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.61869927942719 free_energy=-111.61869927942719 disp_direction=2z+ pbc="F F F" +Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_energy=-111.61869927942719 REF_free_energy=-111.61869927942719 disp_direction=2z+ pbc="F F F" O 0.00000000 -0.00000000 0.11442792 -0.00000000 0.24872158 0.19533874 H -0.00000000 0.78302105 -0.47462996 0.00000000 -0.03074608 -0.00550604 H 0.00000000 -0.78302105 -0.46462996 0.00000000 -0.21797550 -0.18983270 diff --git a/tests/assets/normal_modes/nm_7.xyz b/tests/assets/normal_modes/nm_7.xyz index e1c0f175..b16f3d93 100644 --- a/tests/assets/normal_modes/nm_7.xyz +++ b/tests/assets/normal_modes/nm_7.xyz @@ -1,80 +1,80 @@ 3 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normal_mode_frequencies="-0.006403119982148006 -6.89681528400446e-05 -2.860510796156689e-06 3.472030353154315e-05 0.0029448640505536877 0.0029812416162021253 0.17062138489870082 0.4413592261041818 0.4765042821349567" pbc="F F F" +Properties=species:S:1:pos:R:3:REF_normal_mode_displacements_0:R:3:REF_normal_mode_displacements_1:R:3:REF_normal_mode_displacements_2:R:3:REF_normal_mode_displacements_3:R:3:REF_normal_mode_displacements_4:R:3:REF_normal_mode_displacements_5:R:3:REF_normal_mode_displacements_6:R:3:REF_normal_mode_displacements_7:R:3:REF_normal_mode_displacements_8:R:3 REF_normal_mode_frequencies="-0.006403119982148006 -6.89681528400446e-05 -2.860510796156689e-06 3.472030353154315e-05 0.0029448640505536877 0.0029812416162021253 0.17062138489870082 0.4413592261041818 0.4765042821349567" pbc="F F F" O 0.00000000 -0.00000000 0.14918225 0.00000000 -0.04964776 -0.00000000 -0.23358138 0.00000000 -0.00000000 0.00000000 -0.00000001 -0.23560519 -0.00000000 -0.23533841 0.00000001 0.08912714 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.06645510 0.00000000 0.00000000 -0.05077227 -0.00000000 0.06822638 0.00000000 H 0.00000000 0.87918076 -0.54385983 0.00000000 0.38258819 0.57454030 -0.25107943 0.00000000 -0.00000000 0.00000000 0.00000751 -0.23559560 -0.00000000 -0.23768178 -0.00311609 -0.65802041 -0.00000000 0.00000000 0.70429521 -0.00000000 -0.00000000 -0.00000000 0.42756113 0.52742353 -0.00000000 -0.55966350 0.40292789 0.00000000 -0.54144750 0.40733952 H 0.00000000 -0.87918076 -0.54385983 -0.00000000 0.38258819 -0.57454030 -0.25107943 0.00000000 -0.00000000 0.00000000 -0.00000753 -0.23559560 -0.00000000 -0.23768178 0.00311612 -0.65802042 -0.00000000 0.00000000 -0.70429521 -0.00000000 0.00000000 0.00000000 -0.42756113 0.52742353 -0.00000000 0.55966350 0.40292789 -0.00000000 -0.54144750 -0.40733952 3 -Properties=species:S:1:pos:R:3:normal_mode_displacements_0:R:3:normal_mode_displacements_1:R:3:normal_mode_displacements_2:R:3:normal_mode_displacements_3:R:3:normal_mode_displacements_4:R:3:normal_mode_displacements_5:R:3:normal_mode_displacements_6:R:3:normal_mode_displacements_7:R:3:normal_mode_displacements_8:R:3 normal_mode_frequencies="-0.006403119982148006 -6.89681528400446e-05 -2.860510796156689e-06 3.472030353154315e-05 0.0029448640505536877 0.0029812416162021253 0.17062138489870082 0.4413592261041818 0.4765042821349567" pbc="F F F" +Properties=species:S:1:pos:R:3:REF_normal_mode_displacements_0:R:3:REF_normal_mode_displacements_1:R:3:REF_normal_mode_displacements_2:R:3:REF_normal_mode_displacements_3:R:3:REF_normal_mode_displacements_4:R:3:REF_normal_mode_displacements_5:R:3:REF_normal_mode_displacements_6:R:3:REF_normal_mode_displacements_7:R:3:REF_normal_mode_displacements_8:R:3 REF_normal_mode_frequencies="-0.006403119982148006 -6.89681528400446e-05 -2.860510796156689e-06 3.472030353154315e-05 0.0029448640505536877 0.0029812416162021253 0.17062138489870082 0.4413592261041818 0.4765042821349567" pbc="F F F" O 0.00000000 -0.00000000 0.13323683 0.00000000 -0.04964776 -0.00000000 -0.23358138 0.00000000 -0.00000000 0.00000000 -0.00000001 -0.23560519 -0.00000000 -0.23533841 0.00000001 0.08912714 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.06645510 0.00000000 0.00000000 -0.05077227 -0.00000000 0.06822638 0.00000000 H 0.00000000 0.83506231 -0.51209689 0.00000000 0.38258819 0.57454030 -0.25107943 0.00000000 -0.00000000 0.00000000 0.00000751 -0.23559560 -0.00000000 -0.23768178 -0.00311609 -0.65802041 -0.00000000 0.00000000 0.70429521 -0.00000000 -0.00000000 -0.00000000 0.42756113 0.52742353 -0.00000000 -0.55966350 0.40292789 0.00000000 -0.54144750 0.40733952 H 0.00000000 -0.83506231 -0.51209689 -0.00000000 0.38258819 -0.57454030 -0.25107943 0.00000000 -0.00000000 0.00000000 -0.00000753 -0.23559560 -0.00000000 -0.23768178 0.00311612 -0.65802042 -0.00000000 0.00000000 -0.70429521 -0.00000000 0.00000000 0.00000000 -0.42756113 0.52742353 -0.00000000 0.55966350 0.40292789 -0.00000000 -0.54144750 -0.40733952 diff --git a/tests/assets/normal_modes/water_dftb_nms.xyz b/tests/assets/normal_modes/water_dftb_nms.xyz index 16c3cce2..dcdd2ac0 100644 --- a/tests/assets/normal_modes/water_dftb_nms.xyz +++ b/tests/assets/normal_modes/water_dftb_nms.xyz @@ -1,5 +1,5 @@ 3 -Properties=species:S:1:pos:R:3:normal_mode_displacements_0:R:3:normal_mode_displacements_1:R:3:normal_mode_displacements_2:R:3:normal_mode_displacements_3:R:3:normal_mode_displacements_4:R:3:normal_mode_displacements_5:R:3:normal_mode_displacements_6:R:3:normal_mode_displacements_7:R:3:normal_mode_displacements_8:R:3 normal_mode_frequencies="-0.006403119982148006 -6.89681528400446e-05 -2.860510796156689e-06 3.472030353154315e-05 0.0029448640505536877 0.0029812416162021253 0.17062138489870082 0.4413592261041818 0.4765042821349567" pbc="F F F" +Properties=species:S:1:pos:R:3:REF_normal_mode_displacements_0:R:3:REF_normal_mode_displacements_1:R:3:REF_normal_mode_displacements_2:R:3:REF_normal_mode_displacements_3:R:3:REF_normal_mode_displacements_4:R:3:REF_normal_mode_displacements_5:R:3:REF_normal_mode_displacements_6:R:3:REF_normal_mode_displacements_7:R:3:REF_normal_mode_displacements_8:R:3 REF_normal_mode_frequencies="-0.006403119982148006 -6.89681528400446e-05 -2.860510796156689e-06 3.472030353154315e-05 0.0029448640505536877 0.0029812416162021253 0.17062138489870082 0.4413592261041818 0.4765042821349567" pbc="F F F" O 0.00000000 -0.00000000 0.11442792 0.00000000 -0.04964776 -0.00000000 -0.23358138 0.00000000 -0.00000000 0.00000000 -0.00000001 -0.23560519 -0.00000000 -0.23533841 0.00000001 0.08912714 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.06645510 0.00000000 0.00000000 -0.05077227 -0.00000000 0.06822638 0.00000000 H -0.00000000 0.78302105 -0.47462996 0.00000000 0.38258819 0.57454030 -0.25107943 0.00000000 -0.00000000 0.00000000 0.00000751 -0.23559560 -0.00000000 -0.23768178 -0.00311609 -0.65802041 -0.00000000 0.00000000 0.70429521 -0.00000000 -0.00000000 -0.00000000 0.42756113 0.52742353 -0.00000000 -0.55966350 0.40292789 0.00000000 -0.54144750 0.40733952 H 0.00000000 -0.78302105 -0.47462996 -0.00000000 0.38258819 -0.57454030 -0.25107943 0.00000000 -0.00000000 0.00000000 -0.00000753 -0.23559560 -0.00000000 -0.23768178 0.00311612 -0.65802042 -0.00000000 0.00000000 -0.70429521 -0.00000000 0.00000000 0.00000000 -0.42756113 0.52742353 -0.00000000 0.55966350 0.40292789 -0.00000000 -0.54144750 -0.40733952 diff --git a/tests/calculators/test_basin_hopping_orca.py b/tests/calculators/test_basin_hopping_orca.py index 5975b87e..2dcf67e0 100644 --- a/tests/calculators/test_basin_hopping_orca.py +++ b/tests/calculators/test_basin_hopping_orca.py @@ -15,9 +15,9 @@ def test_orca_utils(tmp_path): at_ch4 = molecule("CH4") at_ch3 = molecule("CH3") - calc_even = BasinHoppingORCA(scratchdir=tmp_path) + calc_even = BasinHoppingORCA(scratchdir=tmp_path, rng=np.random.default_rng(1)) calc_even.atoms = at_ch4 - calc_odd = BasinHoppingORCA() + calc_odd = BasinHoppingORCA(rng=np.random.default_rng(1)) calc_odd.atoms = at_ch3 # HOMO @@ -44,7 +44,7 @@ def test_orca_utils(tmp_path): def test_orca_process_results(tmp_path): # setup at_ch4 = molecule("CH4") - calc = BasinHoppingORCA(scratchdir=tmp_path, forces_tol=0.05) + calc = BasinHoppingORCA(scratchdir=tmp_path, forces_tol=0.05, rng=np.random.default_rng(1)) calc.atoms = at_ch4 # shape errors, correct are (3, 10) and (3, 10, 5, 3) diff --git a/tests/test_cli_rss.py b/tests/test_cli_rss.py index 7c46b622..896603d7 100644 --- a/tests/test_cli_rss.py +++ b/tests/test_cli_rss.py @@ -40,10 +40,14 @@ def check_step(runner, step_type, seeds, iter_i): # actually run step result = runner.invoke(cli, ["-c", "LiCu.json", "--seeds", seeds, step_type]) print('STDOUT') - print(result.stdout_bytes.decode()) + print(result.stdout) if result.stderr_bytes is not None: print('STDERR') print(result.stderr_bytes.decode()) + if result.exc_info is not None: + print("returned traceback") + import sys, traceback + traceback.print_tb(result.exc_info[2], file=sys.stdout) # make sure it ran and created something assert result.exit_code == 0 assert (run_iter / f"GAP_iter_{iter_i}.xml").exists() diff --git a/tests/test_flat_histo_to_nearby.py b/tests/test_flat_histo_to_nearby.py index 7142562c..839e10a1 100644 --- a/tests/test_flat_histo_to_nearby.py +++ b/tests/test_flat_histo_to_nearby.py @@ -11,7 +11,7 @@ def c(at): def test_flat_histo_to_nearby(tmp_path): - np.random.seed(5) + rng = np.random.default_rng(5) n_at = 30 n3 = 0 @@ -20,18 +20,18 @@ def test_flat_histo_to_nearby(tmp_path): ats = [] for at_i in range(1000): - n1 = np.random.randint(n_at + 1) + n1 = rng.integers(n_at + 1) ################################################################################ - # n2 = np.random.randint((n_at-n1) + 1) + # n2 = rng.integers((n_at-n1) + 1) # if n1+n2 < n_at: - # n3 = np.random.randint((n_at - n1 - n2) + 1) + # n3 = rng.integers((n_at - n1 - n2) + 1) # else: # n3 = 0 ################################################################################ n2 = n_at - n1 ################################################################################ at = Atoms(f'Si{n1}C{n2}H{n3}', cell=(1, 1, 1), pbc=[True] * 3) - at.cell *= (len(at) * np.random.uniform(3, 8)) ** (1.0 / 3.0) + at.cell *= (len(at) * rng.uniform(3, 8)) ** (1.0 / 3.0) ################################################################################ # E_min = np.linalg.norm(np.array(c(at))-p_center) @@ -39,7 +39,7 @@ def test_flat_histo_to_nearby(tmp_path): E_min = np.linalg.norm(np.array(c(at)) - p_center) ################################################################################ - at.info['energy'] = np.random.uniform(E_min, 5.0) + at.info['energy'] = rng.uniform(E_min, 5.0) at.info['config_i'] = at_i ats.append(at) @@ -50,7 +50,7 @@ def test_flat_histo_to_nearby(tmp_path): selected_ats = biased_select_conf(output_ats, OutputSpec('test_flat_histo_relative.selected.xyz', file_root=tmp_path), - 10, 'E_dist_to_nearby', kT=0.05) + 10, 'E_dist_to_nearby', kT=0.05, rng=rng) print("selected_ats", [at.info['config_i'] for at in selected_ats]) - assert [at.info['config_i'] for at in selected_ats] == [134, 248, 278, 375, 377, 398, 685, 799, 851, 993] + assert [at.info['config_i'] for at in selected_ats] == [22, 32, 53, 301, 307, 389, 590, 723, 895, 906] diff --git a/tests/test_md.py b/tests/test_md.py index 87709d74..6d5c1d56 100644 --- a/tests/test_md.py +++ b/tests/test_md.py @@ -46,7 +46,7 @@ def test_NVE(cu_slab): outputs = OutputSpec() atoms_traj = md.md(inputs, outputs, calculator=calc, steps=300, dt=1.0, - temperature = 500.0) + temperature=500.0, rng=np.random.default_rng(1)) atoms_traj = list(atoms_traj) atoms_final = atoms_traj[-1] @@ -62,7 +62,7 @@ def test_NVT_const_T(cu_slab): outputs = OutputSpec() atoms_traj = md.md(inputs, outputs, calculator=calc, steps=300, dt=1.0, - temperature = 500.0, temperature_tau=30.0) + temperature=500.0, temperature_tau=30.0, rng=np.random.default_rng(1)) atoms_traj = list(atoms_traj) atoms_final = atoms_traj[-1] @@ -79,7 +79,7 @@ def test_NVT_Langevin_const_T(cu_slab): outputs = OutputSpec() atoms_traj = md.md(inputs, outputs, calculator=calc, integrator="Langevin", steps=300, dt=1.0, - temperature = 500.0, temperature_tau=100/fs) + temperature=500.0, temperature_tau=100/fs, rng=np.random.default_rng(1)) atoms_traj = list(atoms_traj) atoms_final = atoms_traj[-1] @@ -96,11 +96,10 @@ def test_NVT_const_T_mult_configs_distinct_seeds(cu_slab): outputs = OutputSpec() atoms_traj = md.md(inputs, outputs, calculator=calc, steps=300, dt=1.0, - temperature = 500.0, temperature_tau=30.0, autopara_rng_seed=23875) + temperature=500.0, temperature_tau=30.0, rng=np.random.default_rng(23875)) last_configs = [list(group)[-1] for group in atoms_traj.groups()] last_vs = [np.linalg.norm(at.get_velocities()) for at in last_configs] - print("BOB last_vs", last_vs) assert all([v != last_vs[0] for v in last_vs[1:]]) @@ -112,7 +111,7 @@ def test_NVT_simple_ramp(cu_slab): outputs = OutputSpec() atoms_traj = md.md(inputs, outputs, calculator=calc, steps=300, dt=1.0, - temperature = (500.0, 100.0), temperature_tau=30.0) + temperature=(500.0, 100.0), temperature_tau=30.0, rng=np.random.default_rng(1)) atoms_traj = list(atoms_traj) atoms_final = atoms_traj[-1] @@ -134,10 +133,10 @@ def test_NVT_complex_ramp(cu_slab): outputs = OutputSpec() atoms_traj = md.md(inputs, outputs, calculator=calc, steps=300, dt=1.0, - temperature = [{'T_i': 100.0, 'T_f': 500.0, 'traj_frac': 0.5}, - {'T_i': 500.0, 'T_f': 500.0, 'traj_frac': 0.25}, - {'T_i': 500.0, 'T_f': 300.0, 'traj_frac': 0.25}], - temperature_tau=30.0) + temperature=[{'T_i': 100.0, 'T_f': 500.0, 'traj_frac': 0.5}, + {'T_i': 500.0, 'T_f': 500.0, 'traj_frac': 0.25}, + {'T_i': 500.0, 'T_f': 300.0, 'traj_frac': 0.25}], + temperature_tau=30.0, rng=np.random.default_rng(1)) atoms_traj = list(atoms_traj) atoms_final = atoms_traj[-1] @@ -166,7 +165,8 @@ def test_subselector_function_after(cu_slab): outputs = OutputSpec() atoms_traj = md.md(inputs, outputs, calculator=calc, steps=300, dt=1.0, - temperature = 500.0, traj_select_after_func=select_every_10_steps_for_tests_after) + temperature=500.0, traj_select_after_func=select_every_10_steps_for_tests_after, + rng=np.random.default_rng(1)) atoms_traj = list(atoms_traj) assert len(atoms_traj) == 31 @@ -181,7 +181,8 @@ def test_subselector_function_during(cu_slab): outputs = OutputSpec() atoms_traj = md.md(inputs, outputs, calculator=calc, steps=steps, dt=1.0, - temperature = 500.0, traj_select_during_func=select_every_10_steps_for_tests_during) + temperature=500.0, traj_select_during_func=select_every_10_steps_for_tests_during, + rng=np.random.default_rng(1)) atoms_traj = list(atoms_traj) assert len(atoms_traj) == 31 @@ -199,6 +200,7 @@ def test_md_abort_function(cu_slab): # why doesn't this throw an raise a RuntimeError even if md failed and `skip_failed` is False? atoms_traj = md.md(inputs, outputs, calculator=calc, steps=500, dt=10.0, - temperature = 2000.0, abort_check=md_stopper, autopara_info=autopara_info) + temperature=2000.0, abort_check=md_stopper, autopara_info=autopara_info, + rng=np.random.default_rng(1)) assert len(list(atoms_traj)) < 501 diff --git a/tests/test_minimahopping.py b/tests/test_minimahopping.py index ccd9b50a..770b9ec1 100644 --- a/tests/test_minimahopping.py +++ b/tests/test_minimahopping.py @@ -28,7 +28,8 @@ def test_return_md_traj(cu_slab, tmp_path): inputs = ConfigSet(input_configs) outputs = OutputSpec() - atoms_opt = minimahopping.minimahopping(inputs, outputs, calc, fmax=1, totalsteps=5, save_tmpdir=True, return_all_traj=True, workdir=tmp_path) + atoms_opt = minimahopping.minimahopping(inputs, outputs, calc, fmax=1, totalsteps=5, save_tmpdir=True, return_all_traj=True, + rng=np.random.default_rng(1), workdir=tmp_path) assert any(["minima" in at.info["config_type"] for at in atoms_opt]) assert any(["traj" in at.info["config_type"] for at in atoms_opt]) @@ -43,7 +44,8 @@ def test_mult_files(cu_slab, tmp_path): calc = EMT() - atoms_opt = minimahopping.minimahopping(inputs, outputs, calc, fmax=1, totalsteps=3, workdir=tmp_path) + atoms_opt = minimahopping.minimahopping(inputs, outputs, calc, fmax=1, totalsteps=3, + rng=np.random.default_rng(1), workdir=tmp_path) n1 = len(ase.io.read(tmp_path / infiles[0].replace('.xyz', '.out.xyz'), ':')) n2 = len(ase.io.read(tmp_path / infiles[1].replace('.xyz', '.out.xyz'), ':')) @@ -67,7 +69,8 @@ def test_relax(cu_slab, tmp_path): # where are trajectories fail is excluded. Thus, let's give it some trials to avoid this situation. trial = 0 while trial < 10: - atoms_opt = minimahopping.minimahopping(inputs, outputs, calc, fmax=fmax, totalsteps=totalsteps, workdir=tmp_path) + atoms_opt = minimahopping.minimahopping(inputs, outputs, calc, fmax=fmax, totalsteps=totalsteps, + rng=np.random.default_rng(1), workdir=tmp_path) if len(list(atoms_opt)) > 0: break trial += 1 diff --git a/tests/test_normal_modes.py b/tests/test_normal_modes.py index 55c92286..714df3dd 100644 --- a/tests/test_normal_modes.py +++ b/tests/test_normal_modes.py @@ -12,7 +12,7 @@ def test_getting_normal_modes(): at = ase.io.read(os.path.join(ref_path, 'water_dftb_nms.xyz')) - my_vib = nm.NormalModes(at, prop_prefix='') + my_vib = nm.NormalModes(at, prop_prefix='REF_') # test that displacements are done ok @@ -23,8 +23,7 @@ def test_getting_normal_modes(): assert np.all(ref_at.positions == approx(my_at.positions)) # test that numerical normal modes are derived ok - with pytest.warns(UserWarning): - my_vib._write_nm_to_atoms(displaced_ats=ref_displaced_ats) + my_vib._write_nm_to_atoms(displaced_ats=ref_displaced_ats) ref_evals = np.array([-9.80822573e-03, -1.13790069e-06, -1.95746658e-09, 2.88386017e-07, 2.07461576e-03, 2.12618732e-03, 6.96424592e+00, 4.66006089e+01, @@ -58,14 +57,14 @@ def test_sample_normal_modes(): nm_fn = os.path.join(os.path.abspath(os.path.dirname(__file__)), 'assets/normal_modes/water_dftb_nms.xyz') - my_vib = nm.NormalModes(nm_fn, prop_prefix='') + my_vib = nm.NormalModes(nm_fn, prop_prefix='REF_') temp = 300 at = my_vib.sample_normal_modes(temp=temp, sample_size=1)[0] info = list(at.info.keys()) assert len(info) == 2 - assert 'normal_mode_energy' in info - assert approx(at.info['normal_mode_temperature']) == temp + assert 'REF_normal_mode_energy' in info + assert approx(at.info['REF_normal_mode_temperature']) == temp at = my_vib.sample_normal_modes(temp=300, sample_size=1, info_to_keep='free_energy')[0] @@ -93,7 +92,7 @@ def test_view(tmp_path): 'assets/normal_modes/') nm_fn = os.path.join(ref_path, 'water_dftb_nms.xyz') - my_vib = nm.NormalModes(nm_fn, prop_prefix='') + my_vib = nm.NormalModes(nm_fn, prop_prefix='REF_') my_vib.view(output_dir=tmp_path, normal_mode_numbers=7) my_mode = ase.io.read(os.path.join(tmp_path, 'nm_7.xyz'), ':') @@ -106,7 +105,7 @@ def test_view(tmp_path): def test_print_summary(): nm_fn = os.path.join(os.path.abspath(os.path.dirname(__file__)), 'assets/normal_modes/water_dftb_nms.xyz') - my_vib = nm.NormalModes(nm_fn, prop_prefix='') + my_vib = nm.NormalModes(nm_fn, prop_prefix='REF_') # just check that it prints successfully my_vib.summary() diff --git a/tests/test_optimize.py b/tests/test_optimize.py index 4c4d05e5..9f06a35e 100644 --- a/tests/test_optimize.py +++ b/tests/test_optimize.py @@ -198,6 +198,7 @@ def test_subselect_from_traj(cu_slab): pressure=-1.1215, steps=2, traj_subselect=None, + _autopara_per_item_info = [{} for _ in range(len(inputs))] ) assert len(atoms_opt[0]) == 3 @@ -217,6 +218,7 @@ def test_subselect_from_traj(cu_slab): pressure=-1.1215, steps=2, traj_subselect="last_converged", + _autopara_per_item_info = [{} for _ in range(len(inputs))] ) assert len(atoms_opt[1]) == 1 diff --git a/tests/test_point_defects.py b/tests/test_point_defects.py index 37417ea1..48f91986 100644 --- a/tests/test_point_defects.py +++ b/tests/test_point_defects.py @@ -2,14 +2,14 @@ from ase.atoms import Atoms from wfl.configset import ConfigSet, OutputSpec -from wfl.generate.supercells import vacancy +from wfl.generate.supercells import vacancy, interstitial, antisite def test_vacancy_mono(): at = Atoms('Po', cell=np.eye(3), pbc=[True]*3) ci = ConfigSet([at.copy() for _ in range(10)]) co = OutputSpec() - vacs = vacancy(ci, co, 64) + vacs = vacancy(ci, co, 64, rng=np.random.default_rng(1)) assert all([len(at) == 63 for at in vacs]) @@ -19,7 +19,7 @@ def test_vacancy_di(): ci = ConfigSet([at.copy() for _ in range(10)]) co = OutputSpec() - vacs = vacancy(ci, co, 64, n_vac=2) + vacs = vacancy(ci, co, 64, n_vac=2, rng=np.random.default_rng(1)) assert all([len(at) == 62 for at in vacs]) assert all([len(at.info['vacancy_Z']) == 2 for at in vacs]) @@ -30,7 +30,7 @@ def test_vacancy_cluster_di(): ci = ConfigSet([at.copy() for _ in range(10)]) co = OutputSpec() - vacs = vacancy(ci, co, 64, n_vac=2, cluster_r=1.5) + vacs = vacancy(ci, co, 64, rng=np.random.default_rng(1), n_vac=2, cluster_r=1.5) for at in vacs: assert len(at) == 62 @@ -49,7 +49,7 @@ def test_vacancy_not_enough(): ci = ConfigSet([at.copy() for _ in range(10)]) co = OutputSpec() - vacs = vacancy(ci, co, 8, n_vac=8, cluster_r=1.5) + vacs = vacancy(ci, co, 8, rng=np.random.default_rng(1), n_vac=8, cluster_r=1.5) # not enough total atoms for at in vacs: @@ -58,9 +58,29 @@ def test_vacancy_not_enough(): ci = ConfigSet([at.copy() for _ in range(10)]) co = OutputSpec() - vacs = vacancy(ci, co, 64, n_vac=8, cluster_r=1.1) + vacs = vacancy(ci, co, 64, rng=np.random.default_rng(1), n_vac=8, cluster_r=1.1) # not enough total within cutoff for at in vacs: assert len(at) == 64 assert 'vacancy_Z' not in at.info + + +def test_interstitial(): + at = Atoms('Po', cell=np.eye(3), pbc=[True]*3) + + ci = ConfigSet([at.copy() for _ in range(10)]) + co = OutputSpec() + intersts = interstitial(ci, co, 64, rng=np.random.default_rng(1)) + + assert all([len(at) == 65 for at in intersts]) + + +def test_antisite(): + at = Atoms('PoCd', positions=[[0, 0, 0], [0.5, 0.5, 0.5]], cell=np.eye(3), pbc=[True]*3) + + ci = ConfigSet([at.copy() for _ in range(10)]) + co = OutputSpec() + intersts = antisite(ci, co, 64, rng=np.random.default_rng(1)) + + assert all([len(at) == 54 for at in intersts]) diff --git a/tests/test_remote_run.py b/tests/test_remote_run.py index 9f0958ef..092bd9c0 100644 --- a/tests/test_remote_run.py +++ b/tests/test_remote_run.py @@ -377,12 +377,12 @@ def do_md_deterministic(tmp_path, sys_name, monkeypatch, remoteinfo_env): # run locally co = OutputSpec([f.replace('_i_', '_o_local_') for f in infiles]) results_loc = md.md(inputs=ci, outputs=co, calculator=(EMT, [], {}), steps=10, dt=0.2, temperature=100.0, temperature_tau=10.0, - autopara_rng_seed=20) + rng=np.random.default_rng(20)) co = OutputSpec([f.replace('_i_', '_o_') for f in infiles]) t0 = time.time() results_remote = md.md(inputs=ci, outputs=co, calculator=(EMT, [], {}), steps=10, dt=0.2, temperature=100.0, temperature_tau=10.0, - autopara_rng_seed=20, autopara_info={"remote_info": ri}) + rng=np.random.default_rng(20), autopara_info={"remote_info": ri}) dt = time.time() - t0 print('remote parallel calc_time', dt) diff --git a/tests/test_rng_determinism.py b/tests/test_rng_determinism.py new file mode 100644 index 00000000..d7eab774 --- /dev/null +++ b/tests/test_rng_determinism.py @@ -0,0 +1,97 @@ +# check that rng for an op after one that's skipped is the same as it was when +# the initial op actually did some work + +import numpy as np + +from ase.calculators.emt import EMT +from ase.atoms import Atoms + +from wfl.configset import ConfigSet, OutputSpec +from wfl.generate.md import md + +ats = ConfigSet([Atoms('Al' * 8, positions=[[0, 0, 0], + [2, 0, 0], + [0, 2, 0], + [2, 2, 0], + [0, 0, 2], + [2, 0, 2], + [0, 2, 2], + [2, 2, 2]], cell=[4] * 3, pbc=[True] * 3) for _ in range(12)]) + +def test_rng_determinism(tmp_path): + #################################################################################################### + # do two MDs, one after the other + print("two MDs, one after the other") + + rng = np.random.default_rng(1) + + # NVE with random initial velocities + ats_md = md(ats, OutputSpec("TEST_0_initial_md_out.extxyz", file_root=tmp_path), calculator=(EMT, [], {}), + dt=1.0, steps=100, traj_step_interval=50, + temperature=300, rng=rng, autopara_info={'num_inputs_per_python_subprocess': 3}) + vs_0_0 = np.asarray([at.get_velocities()[0, 0] for at in ats_md]) + print("initial MD", vs_0_0) + + # NVE with random initial velocities + ats_md = md(ats, OutputSpec("TEST_0_second_md_out.extxyz", file_root=tmp_path), calculator=(EMT, [], {}), + dt=1.0, steps=100, traj_step_interval=50, + temperature=300, rng=rng, autopara_info={'num_inputs_per_python_subprocess': 3}) + vs_0_1 = np.asarray([at.get_velocities()[0, 0] for at in ats_md]) + print("second MD", vs_0_1) + + # make sure 2nd run is different from first, i.e. rng changed state + assert not np.all(vs_0_0 == vs_0_1) + + print("") + #################################################################################################### + # fake initial MD, then do the second + + print("do an MD, then repeat it and do a second") + rng = np.random.default_rng(1) + with open(tmp_path / "TEST_1_initial_md_out.extxyz", "w") as fout: + fout.write("\n") + + # NVE with random initial velocities + ats_md = md(ats, OutputSpec("TEST_1_initial_md_out.extxyz", file_root=tmp_path), calculator=(EMT, [], {}), + dt=1.0, steps=100, traj_step_interval=50, + temperature=300, rng=rng, autopara_info={'num_inputs_per_python_subprocess': 3}) + vs_1_0 = np.asarray([at.get_velocities()[0, 0] for at in ats_md]) + print("fake initial MD", vs_1_0) + + # NVE with random initial velocities + ats_md = md(ats, OutputSpec("TEST_1_second_md_out.extxyz", file_root=tmp_path), calculator=(EMT, [], {}), + dt=1.0, steps=100, traj_step_interval=50, + temperature=300, rng=rng, autopara_info={'num_inputs_per_python_subprocess': 3}) + vs_1_1 = np.asarray([at.get_velocities()[0, 0] for at in ats_md]) + print("second MD", vs_1_1) + + # make sure that vs from second run after a skipped first run are the same as they were before, + # when first run actually did something + assert np.all(vs_0_1 == vs_1_1) + + print("") + #################################################################################################### + # fake initial MD, then do the second + + print("do an MD, then repeat it and do a second") + rng = np.random.default_rng(1) + with open(tmp_path / "TEST_2_initial_md_out.extxyz", "w") as fout: + fout.write("\n") + + # NVE with random initial velocities + ats_md = md(ats, OutputSpec("TEST_2_initial_md_out.extxyz", file_root=tmp_path), calculator=(EMT, [], {}), + dt=1.0, steps=100, traj_step_interval=50, + temperature=300, rng=rng, autopara_info={'num_inputs_per_python_subprocess': 3}) + vs_2_0 = np.asarray([at.get_velocities()[0, 0] for at in ats_md]) + print("fake initial MD", vs_2_0) + + # NVE with random initial velocities + ats_md = md(ats, OutputSpec("TEST_2_second_md_out.extxyz", file_root=tmp_path), calculator=(EMT, [], {}), + dt=1.0, steps=100, traj_step_interval=50, + temperature=300, rng=rng, autopara_info={'num_inputs_per_python_subprocess': 4}) + vs_2_1 = np.asarray([at.get_velocities()[0, 0] for at in ats_md]) + print("second MD with different inputs per python subprocess", vs_2_1) + + # make sure that vs from second run after a skipped first run are the same as they were before, + # when first run actually did something, even if split into python subprocesses is different + assert np.all(vs_0_1 == vs_2_1) diff --git a/tests/test_select_greedy_fps.py b/tests/test_select_greedy_fps.py index 7f890820..39fb5144 100644 --- a/tests/test_select_greedy_fps.py +++ b/tests/test_select_greedy_fps.py @@ -6,86 +6,16 @@ from wfl.select.by_descriptor import greedy_fps_conf_global, prep_descs_and_exclude, write_selected_and_clean ref_array = np.array( - [[8.76710127e-02, 1.16867105e-40, 1.06347842e-09, 2.85176889e-40, 9.83879615e-09, 1.57131721e-01, 1.05046539e-37, - 1.67231833e-06, 2.71987172e-38, 1.54739218e-05, 1.40812664e-01, 7.60618189e-35, 1.31485924e-03, 6.35356267e-34, - 1.21682702e-02, 3.67661530e-01, -4.32952228e-37, 4.19117235e-07, -5.27110393e-38, 1.10996897e-05, 4.65951847e-01, - -1.06073661e-34, 4.66521816e-04, 6.63239787e-35, 1.23448787e-02, 7.70921863e-01, 2.46489482e-33, 1.12373323e-03, - 5.69261234e-34, 8.20647160e-03, 8.46663111e-03, 3.00914565e-38, -7.99370621e-08, 2.81128031e-39, -3.63753868e-07, - 1.07300930e-02, 2.83859092e-35, -8.88698075e-05, -5.06025978e-36, -4.04506031e-04, 2.51065945e-02, - -4.13299771e-35, 1.98524236e-05, -8.40511250e-37, -2.17995841e-04, 4.08822941e-04, 5.36047649e-36, 1.88356614e-05, - 4.98765449e-37, 1.96176843e-05, 0.00000000e+00], - [1.17538362e-01, 7.77080382e-41, 3.35667444e-09, 3.17773911e-40, 3.51580517e-09, 1.35287674e-01, 2.36872849e-37, - 5.27767085e-06, -6.73442604e-38, 5.52750845e-06, 7.78586431e-02, 4.78408271e-34, 4.14901867e-03, 5.10844748e-35, - 4.34514356e-03, 4.34740265e-01, 1.05319344e-37, -7.43954445e-07, -7.69648690e-38, -1.85663656e-06, 3.53829032e-01, - 7.34864498e-34, -8.26913798e-04, -1.31353376e-34, -2.05998643e-03, 8.03988992e-01, 1.19177404e-33, 4.99623906e-04, - 7.36080841e-34, 8.99804198e-03, 1.14000969e-02, -1.02946597e-38, -1.33742639e-07, 1.47816643e-38, -1.85717994e-07, - 9.27837971e-03, -1.48524768e-35, -1.48700620e-04, 1.12881808e-36, -2.06480381e-04, 2.98156154e-02, 1.19133323e-35, - -4.29198831e-06, -2.94518899e-35, 1.96030715e-05, 5.52850182e-04, 9.21374788e-37, 2.46129649e-05, 1.18935578e-36, - 2.59922839e-05, 0.00000000e+00], - [8.52428361e-02, 2.71640037e-41, 1.32940902e-08, 1.78144891e-40, 8.31246247e-09, 1.27491351e-01, 5.70918531e-38, - 2.09023841e-05, -1.14576085e-37, 1.30662924e-05, 9.53396512e-02, 1.43173811e-34, 1.64324769e-02, 8.79859202e-35, - 1.02694003e-02, 3.73551096e-01, 1.39248422e-38, -2.35584839e-06, 3.56433609e-37, -1.17214263e-05, 3.95055260e-01, - -2.22440999e-34, -2.61911821e-03, -8.19706140e-35, -1.30250160e-02, 8.18487673e-01, 4.19438771e-34, - 3.91918436e-04, 1.26666516e-33, 1.51940009e-02, 9.57720793e-03, -5.50466419e-39, 5.27508123e-07, 1.03747334e-38, - -2.10800520e-07, 1.01285377e-02, -3.56475961e-37, 5.86481705e-04, 1.03557181e-36, -2.34270962e-04, 2.96767298e-02, - -1.28331346e-35, -5.35944871e-05, 4.58723673e-35, 3.07883090e-04, 5.38009503e-04, 1.16088471e-36, 2.20994366e-05, - 1.05229652e-36, 1.63656676e-05, 0.00000000e+00], - [8.35552100e-02, 2.66597411e-40, 1.00484384e-09, 5.39587442e-40, 7.60639382e-09, 1.65885712e-01, 3.80712148e-37, - 1.58025272e-06, 1.62133649e-37, 1.19624864e-05, 1.64669979e-01, 2.74209064e-34, 1.24258059e-03, 1.27141565e-34, - 9.40663143e-03, 3.54313072e-01, 3.43177148e-37, 8.04016458e-07, 2.14720768e-37, 7.28804791e-06, 4.97402110e-01, - 2.74541718e-34, 8.94576296e-04, -4.72633060e-35, 8.10642117e-03, 7.51226363e-01, 1.33561654e-33, 1.35864383e-03, - 4.70782056e-34, 7.03519931e-03, 8.61757386e-03, 8.12699788e-39, 1.29298506e-07, 6.99182231e-39, -3.61246132e-07, - 1.20977738e-02, 9.34085299e-36, 1.43800488e-04, 1.13241586e-36, -4.01691073e-04, 2.58394733e-02, -1.88747431e-35, - 1.26210994e-04, 3.81925705e-36, -1.38358963e-04, 4.44392272e-04, 4.77861049e-37, 2.35489795e-05, 3.48514969e-37, - 1.76788141e-05, 0.00000000e+00], - [8.44944493e-02, 9.40043862e-41, 5.36820785e-09, 2.58421251e-40, 5.80969884e-09, 1.44169259e-01, -1.13444077e-37, - 8.44197807e-06, -3.57291882e-37, 9.13754141e-06, 1.22994914e-01, 1.56583733e-34, 6.63787590e-03, 5.18527219e-34, - 7.18579981e-03, 3.65803746e-01, -4.08398678e-37, 3.53930504e-06, -1.35884636e-37, 7.63670542e-06, 4.41344416e-01, - 2.66457448e-34, 3.93615400e-03, -4.21834183e-35, 8.49406972e-03, 7.91841249e-01, 1.34353977e-33, 2.19940127e-03, - 5.21026905e-34, 7.03599803e-03, 9.64304151e-03, 1.70166116e-38, -1.68585912e-07, 3.36520448e-39, -4.80426657e-07, - 1.16343875e-02, -8.19066237e-36, -1.87451996e-04, 7.49349808e-36, -5.34314056e-04, 2.95201804e-02, - -6.74992259e-35, -3.86583557e-05, -7.01076530e-36, -4.78598933e-04, 5.50262474e-04, 1.91367863e-36, - 8.39801590e-06, 4.96261112e-37, 2.96972630e-05, 0.00000000e+00], - [8.86860807e-02, 2.42473156e-40, 9.86207458e-09, 7.15345634e-40, 1.55112186e-08, 1.38599053e-01, -9.43677361e-39, - 1.55066905e-05, -6.35371095e-37, 2.43894828e-05, 1.08301649e-01, 2.44942005e-34, 1.21910177e-02, 1.26328376e-33, - 1.91747319e-02, 3.77212522e-01, 5.97360132e-37, -3.00223787e-07, 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0.011625791236749084, 0.7728861479158464, 4.632356691392112e-33, 0.001808984440642151, 7.4608389201472105e-34, 0.00737515526590579, 0.008224548554272636, -3.4133532723042844e-39, -2.664429677875896e-07, -2.128156427749605e-39, -4.802611657993224e-07, 0.010300374402530276, -9.094844963919334e-37, -0.0002962890331840833, -3.4245077145959355e-37, -0.0005341225264785804, 0.02434526519310001, -4.740019198842665e-35, -0.0001473731406960919, 1.6188581923544426e-35, -0.0004562067829964986, 0.0003834277137199389, 5.827461045636747e-37, 8.397039663456514e-06, 9.156268996662133e-37, 2.034328712679663e-05, 0.0]]) def calc_desc_fake(configs_in, configs_out, descs, key, per_atom): @@ -114,14 +44,14 @@ def test_greedy_fps_fake_descriptor(tmp_path): def test_greedy_fps_quippy_descriptor(tmp_path, quippy): from wfl.descriptors.quippy import calculate - greedy_fps(calculate, tmp_path) + greedy_fps(calculate, tmp_path) # , print_descs=True) -def greedy_fps(calc_desc, tmp_path): +def greedy_fps(calc_desc, tmp_path, print_descs=False): - np.random.seed(5) + rng = np.random.default_rng(5) - ats = [Atoms('Si4', cell=(2, 2, 2), pbc=[True] * 3, scaled_positions=np.random.uniform(size=(4, 3))) for _ in + ats = [Atoms('Si4', cell=(2, 2, 2), pbc=[True] * 3, scaled_positions=rng.uniform(size=(4, 3))) for _ in range(10)] for at_i, at in enumerate(ats): at.info['config_i'] = at_i @@ -131,47 +61,50 @@ def greedy_fps(calc_desc, tmp_path): descs='soap n_max=4 l_max=4 cutoff=4.0 atom_sigma=0.25 average', key='desc', per_atom=False) + if print_descs: + print([at.info["desc"].tolist() for at in ats_desc]) + print('try with desc in Atoms.info no exclude') - np.random.seed(42) + rng = np.random.default_rng(42) selected_indices = get_indices(greedy_fps_conf_global( ats_desc, OutputSpec('test.select_greedy_FPS.selected_no_exclude.xyz', file_root=tmp_path), - num=5, at_descs_info_key='desc')) + num=5, at_descs_info_key='desc', rng=rng)) print("real descs no exclude selected_indices", selected_indices) - assert selected_indices == [1, 2, 3, 4, 7] + assert selected_indices == [1, 3, 6, 7, 8] exclude_list = [list(ats_desc)[1]] print('try with desc in Atoms.info') - np.random.seed(42) + rng = np.random.default_rng(42) selected_indices1 = get_indices(greedy_fps_conf_global( ats_desc, OutputSpec('test.select_greedy_FPS.selected.xyz', file_root=tmp_path), - num=5, at_descs_info_key='desc', exclude_list=exclude_list)) + num=5, at_descs_info_key='desc', exclude_list=exclude_list, rng=rng)) print("real descs selected_indices", selected_indices1) - assert selected_indices1 == [0, 3, 4, 7, 8] + assert selected_indices1 == [3, 5, 6, 7, 8] print('try with desc in separate array') separate_descs = [at.info['desc'] for at in ats_desc] ats = list(ats_desc) for at in ats: del at.info['desc'] - np.random.seed(42) + rng = np.random.default_rng(42) selected_indices2 = get_indices(greedy_fps_conf_global( ats, OutputSpec('test.select_greedy_FPS.selected_separate_array.xyz', file_root=tmp_path), - num=5, at_descs=separate_descs, exclude_list=exclude_list)) + num=5, at_descs=separate_descs, exclude_list=exclude_list, rng=rng)) print("separate selected_indices", selected_indices2) - assert selected_indices2 == [0, 3, 4, 7, 8] + assert selected_indices2 == [3, 5, 6, 7, 8] # test output being done selected_indices2_from_output = get_indices(greedy_fps_conf_global( ats[::-1], # this changes the indices, so if the calculation is performed then this should fail outputs=OutputSpec('test.select_greedy_FPS.selected_separate_array.xyz', file_root=tmp_path), - num=5, at_descs=separate_descs, exclude_list=exclude_list)) + num=5, at_descs=separate_descs, exclude_list=exclude_list, rng=rng)) assert selected_indices2_from_output == selected_indices2 # test if errors are raised with raises(RuntimeError, match="Asked for 20 configs but only 10 are available"): _ = greedy_fps_conf_global(inputs=ats_desc, outputs=OutputSpec("dummy.xyz", file_root=tmp_path), - num=20, at_descs_info_key='desc') + num=20, at_descs_info_key='desc', rng=rng) def test_write_selected_and_clean(): @@ -203,30 +136,30 @@ def test_prep_descs_and_exclude(): def test_speed(tmp_path): import time - np.random.seed(5) - ats_desc = [Atoms('Si4', cell=(2, 2, 2), pbc=[True] * 3, scaled_positions=np.random.uniform(size=(4, 3))) for _ in + rng = np.random.default_rng(5) + ats_desc = [Atoms('Si4', cell=(2, 2, 2), pbc=[True] * 3, scaled_positions=rng.uniform(size=(4, 3))) for _ in range(10000)] for at_i, at in enumerate(ats_desc): at.info['config_i'] = at_i - at.info['desc'] = np.random.uniform(size=50) + at.info['desc'] = rng.uniform(size=50) at.info['desc'] /= np.linalg.norm(at.info['desc']) - np.random.seed(42) + rng = np.random.default_rng(42) t0 = -time.perf_counter() selected = greedy_fps_conf_global(ats_desc, OutputSpec('test.select_greedy_FPS.no_real_desc.selected_O_N_sq.xyz', file_root=tmp_path), - num=50, at_descs_info_key='desc', O_N_sq=True) + num=50, at_descs_info_key='desc', O_N_sq=True, rng=rng) t0 += time.perf_counter() print("O_N_sq 50/10000 runtime", t0) selected_inds_N_sq = [at.info['config_i'] for at in selected] print("fake descs selected_inds", selected_inds_N_sq) - np.random.seed(42) + rng = np.random.default_rng(42) t0 = -time.perf_counter() selected = greedy_fps_conf_global(ats_desc, OutputSpec('test.select_greedy_FPS.no_real_desc.selected_O_N.xyz', file_root=tmp_path), - num=50, at_descs_info_key='desc', O_N_sq=False) + num=50, at_descs_info_key='desc', O_N_sq=False, rng=rng) t0 += time.perf_counter() print("O_N 50/10000 runtime", t0) @@ -237,53 +170,58 @@ def test_speed(tmp_path): def test_prev_excl(tmp_path): - np.random.seed(5) - ats_desc = [Atoms('Si4', cell=(2, 2, 2), pbc=[True] * 3, scaled_positions=np.random.uniform(size=(4, 3))) for _ in + rng = np.random.default_rng(5) + ats_desc = [Atoms('Si4', cell=(2, 2, 2), pbc=[True] * 3, scaled_positions=rng.uniform(size=(4, 3))) for _ in range(6)] for at_i, at in enumerate(ats_desc): at.info['config_i'] = at_i - at.info['desc'] = np.random.uniform(size=50) + at.info['desc'] = rng.uniform(size=50) at.info['desc'] /= np.linalg.norm(at.info['desc']) descs_prev = [] for _ in enumerate(ats_desc): - v = np.random.uniform(size=50) + v = rng.uniform(size=50) v /= np.linalg.norm(v) descs_prev.append(v) descs_prev = np.asarray(descs_prev) - np.random.seed(42) + rng = np.random.default_rng(42) no_excl_selected_O_N_2 = get_indices(greedy_fps_conf_global( - inputs=ats_desc, num=3, at_descs_info_key='desc', O_N_sq=True, - outputs=OutputSpec('test.select_greedy_FPS.no_real_desc.no_prev_excl_O_Nsq.xyz', file_root=tmp_path))) + inputs=ats_desc, outputs=OutputSpec('test.select_greedy_FPS.no_real_desc.no_prev_excl_O_Nsq.xyz', file_root=tmp_path), + num=3, at_descs_info_key='desc', O_N_sq=True, rng=rng)) + + descs_prev = descs_prev[no_excl_selected_O_N_2] - np.random.seed(42) + rng = np.random.default_rng(42) selected_O_N_2 = get_indices(greedy_fps_conf_global( inputs=ats_desc, outputs=OutputSpec('test.select_greedy_FPS.no_real_desc.prev_excl_O_Nsq.xyz', file_root=tmp_path), - num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev, O_N_sq=True)) + num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev, O_N_sq=True, rng=rng)) # with previous descriptors specified, the result is not the same assert no_excl_selected_O_N_2 != selected_O_N_2 - np.random.seed(42) + rng = np.random.default_rng(42) selected_O_N = get_indices(greedy_fps_conf_global( inputs=ats_desc, outputs=OutputSpec('test.select_greedy_FPS.no_real_desc.prev_excl_O_N.xyz', file_root=tmp_path), - num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev, O_N_sq=False)) - + num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev, O_N_sq=False, rng=rng)) + # O_N and O_N_2 are the same assert selected_O_N_2 == selected_O_N # make sure that with verbose on, the code runs and the same results is observed + rng = np.random.default_rng(42) indices_on2_verbose = get_indices(greedy_fps_conf_global( inputs=ats_desc, outputs=OutputSpec('test.select_greedy_FPS.no_real_desc.prev_excl_O_N1.xyz', file_root=tmp_path), - num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev, O_N_sq=True, verbose=True)) + num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev, O_N_sq=True, verbose=True, rng=rng)) + rng = np.random.default_rng(42) indices_on_verbose = get_indices(greedy_fps_conf_global( inputs=ats_desc, outputs=OutputSpec('test.select_greedy_FPS.no_real_desc.prev_excl_O_N2.xyz', file_root=tmp_path), - num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev, O_N_sq=False, verbose=True)) + num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev, O_N_sq=False, verbose=True, rng=rng)) assert selected_O_N_2 == indices_on2_verbose assert indices_on_verbose == indices_on2_verbose + rng = np.random.default_rng(42) indices_desc_conversion = get_indices(greedy_fps_conf_global( inputs=ats_desc, outputs=OutputSpec('test.select_greedy_FPS.no_real_desc.prev_excl_O_N3.xyz', file_root=tmp_path), - num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev.tolist(), O_N_sq=False, verbose=True)) + num=3, at_descs_info_key='desc', prev_selected_descs=descs_prev.tolist(), O_N_sq=False, verbose=True, rng=rng)) assert indices_desc_conversion == indices_on2_verbose diff --git a/wfl/autoparallelize/base.py b/wfl/autoparallelize/base.py index 883acd86..369d2144 100644 --- a/wfl/autoparallelize/base.py +++ b/wfl/autoparallelize/base.py @@ -125,12 +125,9 @@ def autoparallelized_op(*args, **kwargs): parallelized_op(inputs, outputs, [args of op], autopara_info=AutoparaInfo(arg1=val1, ...), [kwargs of op]) - If the op takes the argument `autopara_per_item_info` a list of dicts with info for each item will be - passed, currently including `rng_seed` and `item_i`. - - If op takes the argument `autopara_rng_seed` it will be used as a global seed to generate the per-item seeds - from. - + If the op takes the argument `_autopara_per_item_info` a list of dicts with info for each item will be + passed, always including `item_i`. If op takes the argument `rng`, per-item dict will also include key `rng` + with a `numpy.random.Generator` with a unique state for each item. Parameters ---------- @@ -206,6 +203,14 @@ def _autoparallelize_ll(autopara_info, iterable, outputspec, op, *args, wait_for """ remote_info = get_remote_info(autopara_info.remote_info, autopara_info.remote_label) + # always spawn, to ensure that repeated calling of (identical) script gives ops + # identical rng state + global_rng = kwargs.pop("rng", None) + if global_rng is not None: + rng_op = global_rng.spawn(1)[0] + else: + rng_op = None + if isinstance(autopara_info.iterable_arg, int): assert len(args) >= autopara_info.iterable_arg # otherwise not enough args were provided @@ -220,11 +225,12 @@ def _autoparallelize_ll(autopara_info, iterable, outputspec, op, *args, wait_for if remote_info is not None: autopara_info.remote_info = remote_info - out = do_remotely(autopara_info, iterable, outputspec, op, args=args, kwargs=kwargs, wait_for_results=wait_for_results) + out = do_remotely(autopara_info, iterable, outputspec, op, rng=rng_op, args=args, kwargs=kwargs, + wait_for_results=wait_for_results) else: out = do_in_pool(autopara_info.num_python_subprocesses, autopara_info.num_inputs_per_python_subprocess, iterable, outputspec, op, autopara_info.iterable_arg, skip_failed=autopara_info.skip_failed, initializer=autopara_info.initializer, - args=args, kwargs=kwargs) + rng=rng_op, args=args, kwargs=kwargs) return out diff --git a/wfl/autoparallelize/pool.py b/wfl/autoparallelize/pool.py index b18056f5..6b123e3f 100644 --- a/wfl/autoparallelize/pool.py +++ b/wfl/autoparallelize/pool.py @@ -21,10 +21,10 @@ from wfl.configset import ConfigSet from wfl.autoparallelize.mpipool_support import wfl_mpipool -from .utils import grouper, get_root_global_seed, set_autopara_per_item_info +from .utils import grouper, items_inputs_generator, set_autopara_per_item_info -def _wrapped_autopara_wrappable(op, iterable_arg, root_global_seed, prev_per_item_info, args, kwargs, item_inputs): +def _wrapped_autopara_wrappable(op, iterable_arg, inherited_per_item_info, args, kwargs, item_inputs): """Wrap an operation to be run in parallel by autoparallelize Parameters: @@ -34,32 +34,31 @@ def _wrapped_autopara_wrappable(op, iterable_arg, root_global_seed, prev_per_ite iterable_arg: int/str where to put iterable item argument. If int, place in positional args, or if str, key in kwargs - root_global_seed: int - root of seed used to generate per-item local seeds - prev_per_item_info: list(dict) + inherited_per_item_info: list(dict) list of per-item info args: list list of positional args kwargs: dict dict of keyword args - item_inputs: iterable(2-tuples) - One or more 2-tuples. First field of each is a 2-tuple (item_i, item), where item is - to be passed to function in iterable_arg and item_i is its number in the - overall list, and second field is a quantity to be passed back with the output. + item_inputs: iterable(4-tuples) + One or more 4-tuples. (item_i, item, label, item_rng). item is passed to function in iterable_arg, + item_i is its number in the overall list, label is a quantity to be passed back with the + output, and rng is a numpy.random.Generator to use for that item Returns: ------- - list of 2-tuples containing, for each first field of 2-tuples in item_inputs, the output of each - function call, together with the corresponding 2nd field of item_inputs + list of 2-tuples containing, the output of each function call, together with the corresponding label (3rd) field of item_inputs """ - for item in item_inputs: - assert len(item) == 2 + for item_input in item_inputs: + assert len(item_input) == 4 - # item_inputs is iterable of 2-tuples - item_i_list = [item_input[0][0] for item_input in item_inputs] - item_list = [item_input[0][1] for item_input in item_inputs] + # item_inputs is iterable of 4-tuples + item_list = [item_input[0] for item_input in item_inputs] + item_i_list = [item_input[1] for item_input in item_inputs] + label_list = [item_input[2] for item_input in item_inputs] + rng_list = [item_input[3] for item_input in item_inputs] - set_autopara_per_item_info(kwargs, op, root_global_seed, prev_per_item_info, item_i_list) + set_autopara_per_item_info(kwargs, op, inherited_per_item_info, rng_list, item_i_list) if isinstance(iterable_arg, int): u_args = args[0:iterable_arg] + (item_list,) + args[iterable_arg:] @@ -71,7 +70,7 @@ def _wrapped_autopara_wrappable(op, iterable_arg, root_global_seed, prev_per_ite outputs = op(*u_args, **kwargs) if outputs is None: outputs = [None] * len(item_list) - return zip(outputs, [item_input[1] for item_input in item_inputs]) + return zip(outputs, label_list) # do we want to allow for ops that only take singletons, not iterables, as input, maybe with num_inputs_per_python_subprocess=0? @@ -79,7 +78,7 @@ def _wrapped_autopara_wrappable(op, iterable_arg, root_global_seed, prev_per_ite # # some ifs (int positional vs. str keyword) could be removed if we required that the iterable be passed into a kwarg. def do_in_pool(num_python_subprocesses=None, num_inputs_per_python_subprocess=1, iterable=None, outputspec=None, op=None, iterable_arg=0, - skip_failed=True, initializer=(None, []), args=[], kwargs={}): + skip_failed=True, initializer=(None, []), rng=None, args=[], kwargs={}): """parallelize some operation over an iterable Parameters @@ -117,17 +116,10 @@ def do_in_pool(num_python_subprocesses=None, num_inputs_per_python_subprocess=1, # actually do the work locally did_no_work = True - if isinstance(iterable, ConfigSet): - items_inputs_generator = grouper(num_inputs_per_python_subprocess, - ((item, item[1].info.get("_ConfigSet_loc")) for item in enumerate(iterable))) - else: - items_inputs_generator = grouper(num_inputs_per_python_subprocess, - ((item, None) for item in enumerate(iterable))) + items_inputs = items_inputs_generator(iterable, num_inputs_per_python_subprocess, rng) - # for local seeds if requested - root_global_seed = get_root_global_seed(kwargs, op, f"{op}") # other per-item info - prev_per_item_info = kwargs.get("autopara_per_item_info") + inherited_per_item_info = kwargs.get("_autopara_per_item_info") if num_python_subprocesses > 0: # use multiprocessing @@ -140,8 +132,8 @@ def do_in_pool(num_python_subprocesses=None, num_inputs_per_python_subprocess=1, f'always uses all MPI processes {wfl_mpipool.size}') if initializer[0] is not None: # generate a task for each mpi process that will call initializer with positional initargs - _ = wfl_mpipool.map(functools.partial(_wrapped_autopara_wrappable, initializer[0], None, None, None, initializer[1], {}), - grouper(1, ((None, None) for i in range(wfl_mpipool.size)))) + _ = wfl_mpipool.map(functools.partial(_wrapped_autopara_wrappable, initializer[0], None, None, initializer[1], {}), + grouper(1, ((None, None, None, None) for i in range(wfl_mpipool.size)))) pool = wfl_mpipool else: if initializer[0] is not None: @@ -154,8 +146,8 @@ def do_in_pool(num_python_subprocesses=None, num_inputs_per_python_subprocess=1, map_f = pool.map else: map_f = pool.imap - results = map_f(functools.partial(_wrapped_autopara_wrappable, op, iterable_arg, root_global_seed, - prev_per_item_info, args, kwargs), items_inputs_generator) + results = map_f(functools.partial(_wrapped_autopara_wrappable, op, iterable_arg, + inherited_per_item_info, args, kwargs), items_inputs) if not wfl_mpipool: # only close pool if it's from multiprocessing.pool @@ -180,8 +172,8 @@ def do_in_pool(num_python_subprocesses=None, num_inputs_per_python_subprocess=1, # NOTE: this does not pickle configs to send to the remote processes, so called function # can change configs in-place, which is different from Pool.map(). Should we pickle and # unpickle to better reproduce the behavior of Pool.map() ? - for items_inputs_group in items_inputs_generator: - result_group = _wrapped_autopara_wrappable(op, iterable_arg, root_global_seed, prev_per_item_info, args, + for items_inputs_group in items_inputs: + result_group = _wrapped_autopara_wrappable(op, iterable_arg, inherited_per_item_info, args, kwargs, items_inputs_group) if outputspec is not None: diff --git a/wfl/autoparallelize/remote.py b/wfl/autoparallelize/remote.py index d2c1ff17..e4fca6eb 100644 --- a/wfl/autoparallelize/remote.py +++ b/wfl/autoparallelize/remote.py @@ -5,13 +5,13 @@ from ase.atoms import Atoms from wfl.configset import ConfigSet, OutputSpec -from .utils import grouper, get_root_global_seed, set_autopara_per_item_info +from .utils import items_inputs_generator, set_autopara_per_item_info from .pool import do_in_pool from expyre import ExPyRe, ExPyReJobDiedError -def do_remotely(autopara_info, iterable=None, outputspec=None, op=None, args=[], kwargs={}, quiet=False, wait_for_results=True): +def do_remotely(autopara_info, iterable=None, outputspec=None, op=None, rng=None, args=[], kwargs={}, quiet=False, wait_for_results=True): """run tasks as series of remote jobs Parameters @@ -41,17 +41,10 @@ def do_remotely(autopara_info, iterable=None, outputspec=None, op=None, args=[], if remote_info.num_inputs_per_queued_job < 0: remote_info.num_inputs_per_queued_job = -remote_info.num_inputs_per_queued_job * autopara_info.num_inputs_per_python_subprocess - if isinstance(iterable, ConfigSet): - items_inputs_generator = grouper(remote_info.num_inputs_per_queued_job, - ((item, item[1].info.get("_ConfigSet_loc")) for item in enumerate(iterable))) - else: - items_inputs_generator = grouper(remote_info.num_inputs_per_queued_job, - ((item, None) for item in enumerate(iterable))) + items_inputs = items_inputs_generator(iterable, remote_info.num_inputs_per_queued_job, rng) - # for local seeds if requested - root_global_seed = get_root_global_seed(kwargs, op, f"{op} {remote_info.job_name}") # other per-item info - prev_per_item_info = kwargs.get("autopara_per_item_info") + inherited_per_item_info = kwargs.get("_autopara_per_item_info") # create all jobs (count on expyre detection of identical jobs to avoid rerunning things unnecessarily) xprs = [] @@ -59,38 +52,40 @@ def do_remotely(autopara_info, iterable=None, outputspec=None, op=None, args=[], input_locs = [] # list of all items, wastes space so used only if remote_info.ignore_failed_jobs is True all_items = [] - for chunk_i, items_gen in enumerate(items_inputs_generator): - items = [] + for chunk_i, items_gen in enumerate(items_inputs): + item_list = [] item_i_list = [] - for ((item_i, item), cur_input_loc) in items_gen: + rng_list = [] + for (item, item_i, cur_input_loc, rng) in items_gen: if isinstance(item, Atoms): # special things to do when item is Atoms if 'EXPYRE_REMOTE_JOB_FAILED' in item.info: del item.info['EXPYRE_REMOTE_JOB_FAILED'] - items.append(item) - input_locs.append(cur_input_loc) + item_list.append(item) item_i_list.append(item_i) + input_locs.append(cur_input_loc) + rng_list.append(rng) - set_autopara_per_item_info(kwargs, op, root_global_seed, prev_per_item_info, item_i_list) + set_autopara_per_item_info(kwargs, op, inherited_per_item_info, rng_list, item_i_list) if remote_info.ignore_failed_jobs: - all_items.append(items) + all_items.append(item_list) job_name = remote_info.job_name + f'_chunk_{chunk_i}' if not quiet: sys.stderr.write(f'Creating job {job_name}\n') if isinstance(iterable, ConfigSet): - job_iterable = ConfigSet(items) + job_iterable = ConfigSet(item_list) else: - job_iterable = items + job_iterable = item_list co = OutputSpec() # NOTE: would it be cleaner if remote function was autoparallelize() instead of do_in_pool() # - # ignore configset out for hashing of inputs, since that doesn't affect function - # calls that have to happen (also it's not repeatable for some reason) + # ignore OutputSpec for hashing of inputs, since that doesn't affect function + # calls that have to happen (also, it's not repeatable for some reason) xprs.append(ExPyRe(name=job_name, pre_run_commands=remote_info.pre_cmds, post_run_commands=remote_info.post_cmds, hash_ignore=remote_info.hash_ignore + ['outputspec', 'num_python_subprocesses', 'num_inputs_per_python_subprocess'], env_vars=remote_info.env_vars, input_files=remote_info.input_files, diff --git a/wfl/autoparallelize/utils.py b/wfl/autoparallelize/utils.py index 9a6ff811..d3e52903 100644 --- a/wfl/autoparallelize/utils.py +++ b/wfl/autoparallelize/utils.py @@ -10,6 +10,8 @@ import numpy as np +from ase.atoms import Atoms + from .remoteinfo import RemoteInfo @@ -105,40 +107,31 @@ def get_remote_info(remote_info, remote_label, env_var="WFL_EXPYRE_INFO"): return remote_info -def get_root_global_seed(kwargs, op, label): - """get root global seed from kwargs - - See https://numpy.org/doc/stable/reference/random/parallel.html#sequence-of-integer-seeds +def items_inputs_generator(iterable, num_inputs_per_group, rng): + """Returns generator that returns tuples consisting of items, and associated data Parameters ---------- - kwargs: dict - operation keyword arguments - op: callable - operation function - label: any - label for warning if using random seed + iterable: iterable + input quantities (often of type ase.atoms.Atoms) + num_inputs_per_group: int + number of inputs that will be included in each group + rng: numpy.random.Generator or None + rng to generate rngs for each item Returns ------- - root_global_seed: int seed with value kwargs["autopara_rng_seed"] or random int if value is None or not in - kwargs, or None if "autopara_rng_seed" is not in op's signature + generator that returns a sequence of items, each a tuple (item, item_i, item's _ConfigSet_loc, unique rng) + (NOTE: _ConfigSet_loc is None unless item is ase.atoms.Atoms, rng is None unless rng is provided) """ - if "autopara_rng_seed" in inspect.signature(op).parameters: - if kwargs.get("autopara_rng_seed") is None: - root_global_seed = np.random.randint(2 ** 32 - 1) - warnings.warn(f"Using random root seed {root_global_seed} for {label}") - else: - root_global_seed = kwargs["autopara_rng_seed"] - else: - root_global_seed = None - - return root_global_seed + return grouper(num_inputs_per_group, + ((item, item_i, + item.info.get("_ConfigSet_loc") if isinstance(item, Atoms) else None, + rng.spawn(1)[0] if rng is not None else None) for item_i, item in enumerate(iterable))) -def set_autopara_per_item_info(kwargs, op, root_global_seed, prev_per_item_info, item_i_list): - """Set some per-config information based on a root global seed and list of sequence ids - See https://numpy.org/doc/stable/reference/random/parallel.html#sequence-of-integer-seeds +def set_autopara_per_item_info(kwargs, op, inherited_per_item_info, rng_list, item_i_list): + """Set some per-config information Parameters ---------- @@ -146,23 +139,23 @@ def set_autopara_per_item_info(kwargs, op, root_global_seed, prev_per_item_info, keyword args of op op: callable operation function - root_global_seed: int or None - root global seed, or None if no per-item rng seed is needed - prev_per_item_info: list(dict) + inherited_per_item_info: list(dict) list of per-item info dicts that needs to be split up to these particular items + rng_list: list(numpy.random.Generator) or list(None) + rng (unique) for each item item_i_list: int list of sequence numbers for the items that these per-info items correspond to """ - if "autopara_per_item_info" not in inspect.signature(op).parameters: + if "_autopara_per_item_info" not in inspect.signature(op).parameters: return - if prev_per_item_info is not None: + if inherited_per_item_info is not None: # divide up previous set - kwargs["autopara_per_item_info"] = [prev_per_item_info[item_i] for item_i in item_i_list] - else: - # create new autopara_per_item_info - kwargs["autopara_per_item_info"] = [{"item_i": item_i} for item_i in item_i_list] - if root_global_seed is not None: - # add seeds if root seed is available - for per_item_info in kwargs["autopara_per_item_info"]: - per_item_info["rng_seed"] = [per_item_info["item_i"], root_global_seed] + kwargs["_autopara_per_item_info"] = [inherited_per_item_info[item_i] for item_i in item_i_list] + return + + # create new autopara_per_item_info + kwargs["_autopara_per_item_info"] = [{"item_i": item_i} for item_i in item_i_list] + if rng_list[0] is not None: + for item_info, item_rng in zip(kwargs["_autopara_per_item_info"], rng_list): + item_info["rng"] = item_rng diff --git a/wfl/calculators/orca/basinhopping.py b/wfl/calculators/orca/basinhopping.py index 2e57ae0f..1882e729 100644 --- a/wfl/calculators/orca/basinhopping.py +++ b/wfl/calculators/orca/basinhopping.py @@ -114,6 +114,9 @@ class BasinHoppingORCA(Calculator): orca_command: str command of ORCA calculator as in path + rng: np.random.Generator + random number generator + keep_files: bool to keep the resultant files from each calculation @@ -133,11 +136,13 @@ def __init__(self, atoms=None, n_hop=10, n_run=3, scratchdir=None, forces_tol=0.05, seed="orca", n_orb=10, max_angle=60., smearing=5000., maxiter=500, chained_hops=True, orcasimpleinput='UHF PBE def2-SVP tightscf', orcablocks=None, - orca_command='orca', + orca_command='orca', rng=None, keep_files=False, uhf=True, **kwargs): super(BasinHoppingORCA, self).__init__(atoms=atoms, **kwargs) + assert rng is not None, "Random number generator rng is required" + # calculator settings self.seed = seed self.smearing = smearing @@ -145,6 +150,7 @@ def __init__(self, atoms=None, n_hop=10, n_run=3, scratchdir=None, self.orcasimpleinput = orcasimpleinput self.orcablocks = (orcablocks if orcablocks is not None else "") self.orca_command = orca_command + self.rng = rng # basin hopping settings if n_hop < 1: @@ -442,21 +448,24 @@ def _generate_perturbations(self): # reset the number of rotations there is more than the 2/3 number # of electrons in the system - n_from_a = min(np.random.randint(self.n_orb + 1), + # Now BasinHoppingOrca uses a passed-in np.random.Generator, hopefully + # the following warnings is indeed no longer relevant + # warnings.warn("BasinHoppingOrca using np.random, not reproducible") + n_from_a = min(self.rng.integers(self.n_orb + 1), int(i_homo_a * 2 / 3) + 1) n_from_b = min(self.n_orb - n_from_a, int(i_homo_b * 2 / 3) + 1) n_rotations_used = n_from_a + n_from_b idx_occ = np.concatenate( - [np.random.choice(idx_occ_a, n_from_a, replace=False), - np.random.choice(idx_occ_b, n_from_b, replace=False)]) + [self.rng.choice(idx_occ_a, n_from_a, replace=False), + self.rng.choice(idx_occ_b, n_from_b, replace=False)]) idx_virtual = np.concatenate( - [np.random.choice(idx_virtual_a, n_from_a, replace=False), - np.random.choice(idx_virtual_b, n_from_b, replace=False)]) + [self.rng.choice(idx_virtual_a, n_from_a, replace=False), + self.rng.choice(idx_virtual_b, n_from_b, replace=False)]) spin = np.zeros(n_rotations_used, dtype=int) spin[n_from_a:] += 1 - angles = np.random.rand(n_rotations_used) * self.max_angle + angles = self.rng.uniform(size=n_rotations_used) * self.max_angle rot_string = "Rotate \n" for i in range(n_rotations_used): diff --git a/wfl/calculators/utils.py b/wfl/calculators/utils.py index b31d2b59..1696bea2 100644 --- a/wfl/calculators/utils.py +++ b/wfl/calculators/utils.py @@ -125,7 +125,9 @@ def clean_rundir(rundir, keep_files, default_keep_files, calculation_succeeded): files to keep if keep_files == 'default' or calculation_succeeded is False calculation_succeeded: bool """ - if keep_files == 'default' or not calculation_succeeded: + if not calculation_succeeded: + clean_dir(rundir, set(default_keep_files) | set(keep_files if keep_files else []), force=False) + elif keep_files == 'default': clean_dir(rundir, default_keep_files, force=False) elif not keep_files: clean_dir(rundir, False, force=False) diff --git a/wfl/cli/commands/select.py b/wfl/cli/commands/select.py index 13e3c288..51d34402 100644 --- a/wfl/cli/commands/select.py +++ b/wfl/cli/commands/select.py @@ -1,4 +1,5 @@ import click +import numpy as np from wfl.cli import cli_options as opt import wfl.descriptors.quippy import wfl.select.by_descriptor @@ -12,7 +13,7 @@ @click.option("--kernel_exponent", type=click.FLOAT, help="exponent of dot-product for kernel") @click.option("--deterministic", is_flag=True, help="use deterministic (not stochastic) CUR selection") @click.option("--key", required=True, type=click.STRING, help="Atoms.info (global) or Atoms.arrays (local) for descriptor vector") -@click.option("--stochastic-seed", type=click.INT, help="seed for `np.random.seed()` in stochastic CUR.") +@click.option("--stochastic-seed", type=click.INT, help="seed for `np.random.default_rng()` in stochastic CUR.") @click.pass_context @opt.inputs @opt.outputs @@ -26,7 +27,7 @@ def cur(ctx, inputs, outputs, n_configs, key, keep_descriptor, num=n_configs, at_descs_info_key=key, kernel_exp=kernel_exponent, stochastic=not deterministic, keep_descriptor_info=keep_descriptor, - stochastic_seed=stochastic_seed) + rng=np.random.default_rng(stochastic_seed)) @click.command("lambda") diff --git a/wfl/cli/gap_rss_iter_fit.py b/wfl/cli/gap_rss_iter_fit.py index 57345c88..2be15b01 100755 --- a/wfl/cli/gap_rss_iter_fit.py +++ b/wfl/cli/gap_rss_iter_fit.py @@ -67,7 +67,7 @@ def cli(ctx, verbose, configuration, buildcell_cmd, cur_iter, seeds): warnings.warn(f'Setting initial seeds to {ctx.obj["seeds"]}. If autoparallelization ' 'is on (WFL_NUM_PYTHON_SUBPROCESSES, etc), this will not affect runs on other threads.') ctx.obj['seeds'] = [int(s) for s in ctx.obj['seeds'].split(',')] - np.random.seed(ctx.obj['seeds'][0]) + ctx.obj['rng'] = np.random.default_rng(ctx.obj['seeds'][0]) del ctx.obj['seeds'][0] print_log('GAP_RSS_ITER_FIT STARTING, code version ' + get_wfl_version(), blank_lines=True) @@ -572,7 +572,7 @@ def do_initial_step(ctx, cur_iter, verbose): select_fitting_and_testing_for_groups(run_dir, cur_iter, groups, Params(params.get('initial_step'), cur_iter), Zs, None, select_by_desc_method, descriptor_strs, params.get('global/config_selection_descriptor_local', default=False), - flat_histo=False, verbose=verbose) + flat_histo=False, rng=ctx.obj['rng'], verbose=verbose) atoms_dimers = ConfigSet('atoms_and_dimers.xyz') @@ -626,12 +626,12 @@ def do_rss_step(ctx, cur_iter, verbose): params.get('global/config_selection_descriptor_local', default=False), prev_GAP, select_convex_hull=params.get('rss_step/select_convex_hull'), get_entire_trajectories=True, optimize_kwargs=params.get('rss_step/optimize_kwargs', {}), - verbose=verbose) + rng=ctx.obj['rng'], verbose=verbose) select_fitting_and_testing_for_groups(run_dir, cur_iter, groups, Params(params.get('rss_step'), cur_iter), Zs, 'optimize_energy', select_by_desc_method, descriptor_strs, params.get('global/config_selection_descriptor_local', default=False), - verbose=verbose) + rng=ctx.obj['rng'], verbose=verbose) _ = evaluate_iter_and_fit_all(cur_iter, run_dir, params, Params(params.get('rss_step'), cur_iter), [grp['cur_confs'] for grp in groups.values()], @@ -690,7 +690,7 @@ def do_MD_bulk_defect_step(ctx, cur_iter, minima_file, verbose): minima_select_by_desc_method, descriptor_strs, params.get('global/config_selection_descriptor_local', default=False), prev_GAP, select_convex_hull=False, get_entire_trajectories=False, - optimize_kwargs=optimize_kwargs, verbose=verbose) + optimize_kwargs=optimize_kwargs, rng=ctx.obj['rng'], verbose=verbose) else: # this will not try to preserve group structure groups = {'ALL': {'cur_confs': ConfigSet([minima_file]), 'frac': 1.0}} @@ -715,11 +715,11 @@ def do_MD_bulk_defect_step(ctx, cur_iter, minima_file, verbose): for grp_label in groups: n_bulk_MD = int(params.get('MD_bulk_defect_step/N_bulk', 0) * groups[grp_label]['frac']) - # go through configs, reading from file if necessary, to get number so that np.random.choice() + # go through configs, reading from file if necessary, to get number so that rng.choice() # selection below doesn't have to do it repeatedly n_minima = len([None for at in groups[grp_label]['cur_confs']]) - minima_inds = np.random.choice(range(n_minima), n_bulk_MD) + minima_inds = ctx.obj['rng'].choice(range(n_minima), n_bulk_MD) selected_minima = wfl.select.simple.by_index( groups[grp_label]['cur_confs'], OutputSpec(f'MD_minima.bulk.{grp_label}.xyz', file_root=run_dir), @@ -746,7 +746,7 @@ def do_MD_bulk_defect_step(ctx, cur_iter, minima_file, verbose): if n_configs <= 0: continue for extra_label, extra_kwargs in sc_extra_args: - minima_inds = np.random.choice(range(n_minima), n_configs) + minima_inds = ctx.obj['rng'].choice(range(n_minima), n_configs) label = base_label if len(extra_label) > 0: label += '.' + extra_label @@ -756,7 +756,7 @@ def do_MD_bulk_defect_step(ctx, cur_iter, minima_file, verbose): defect_confs.append(sc_func(selected_minima, OutputSpec(f'MD_cells.{label}.{grp_label}.xyz', file_root=run_dir), - max_n_atoms=max_n_atoms, **extra_kwargs)) + max_n_atoms=max_n_atoms, rng=ctx.obj['rng'], **extra_kwargs)) # NOTE: grouping all the defect configurations this way makes for better potential parallelism # since all the MDs can run side by side, but possibly worse restart for interrupted jobs, since the # results are all-or-none on the entire set. @@ -775,7 +775,7 @@ def do_MD_bulk_defect_step(ctx, cur_iter, minima_file, verbose): calculator=(Potential, None, {'param_filename': prev_GAP}), steps=bulk_MD_n_steps, dt=MD_dt, temperature=bulk_MD_T_range, temperature_tau=10.0 * MD_dt, - pressure=MD_pressure, traj_step_interval=25) + pressure=MD_pressure, traj_step_interval=25, rng=ctx.obj['rng']) if params.get('MD_bulk_defect_step/optimize_before_MD', default=True): # minim defects @@ -783,7 +783,7 @@ def do_MD_bulk_defect_step(ctx, cur_iter, minima_file, verbose): OutputSpec(f'defect_optimize_trajs.{grp_label}.xyz', file_root=run_dir), calculator=(Potential, None, {'param_filename': prev_GAP}), - precon='ID', keep_symmetry=True, **optimize_kwargs) + precon='ID', keep_symmetry=True, rng=ctx.obj['rng'], **optimize_kwargs) defect_starting = wfl.select.simple.by_bool_func(defect_optimize_trajs, OutputSpec(f'defect_minima.{grp_label}.xyz', file_root=run_dir), @@ -797,14 +797,14 @@ def do_MD_bulk_defect_step(ctx, cur_iter, minima_file, verbose): calculator=(Potential, None, {'param_filename': prev_GAP}), steps=defect_MD_n_steps, dt=MD_dt, temperature=defect_MD_T_range, temperature_tau=10.0 * MD_dt, - pressure=MD_pressure, traj_step_interval=50) + pressure=MD_pressure, traj_step_interval=50, rng=ctx.obj['rng']) groups[grp_label]['cur_confs'] = ConfigSet([bulk_traj, defect_traj]) print_log('selecting by flat histogram + by-descriptor from MD trajectories') select_fitting_and_testing_for_groups( run_dir, cur_iter, groups, Params(params.get('MD_bulk_defect_step'), cur_iter), Zs, 'md_energy', select_by_desc_method, - descriptor_strs, params.get('global/config_selection_descriptor_local', default=False), verbose=verbose) + descriptor_strs, params.get('global/config_selection_descriptor_local', default=False), rng=ctx.obj['rng'], verbose=verbose) _ = evaluate_iter_and_fit_all(cur_iter, run_dir, params, Params(params.get('MD_bulk_defect_step'), cur_iter), [grp['cur_confs'] for grp in groups.values()], @@ -872,7 +872,7 @@ def do_reevaluate_and_fit_step(ctx, cur_iter, verbose): def RSS_minima_diverse(run_dir, groups, step_params, Zs, select_by_desc_method, config_selection_descriptor_strs, config_selection_descriptor_local, - prev_GAP, select_convex_hull, get_entire_trajectories, optimize_kwargs={}, verbose=False): + prev_GAP, select_convex_hull, get_entire_trajectories, optimize_kwargs={}, rng=None, verbose=False): """do RSS, select diverse minima using flat histogram + descriptor-based, optionally convex hull Parameters @@ -917,7 +917,7 @@ def RSS_minima_diverse(run_dir, groups, step_params, Zs, trajs = optimize.optimize(groups[grp_label]['cur_confs'], OutputSpec(f'optimize_traj.{grp_label}.xyz', file_root=run_dir), calculator=(Potential, None, {'param_filename': prev_GAP}), - precon='ID', keep_symmetry=True, **optimize_kwargs) + precon='ID', keep_symmetry=True, rng=rng, **optimize_kwargs) print_log('selecting minima from trajectories') # select minima from trajs @@ -945,7 +945,7 @@ def RSS_minima_diverse(run_dir, groups, step_params, Zs, vol_range=step_params.get('vol_range', 0.25), compos_range=step_params.get('composition_range', 0.01), by_desc_exclude_list=exclude_list, flat_histo_by_bin=step_params.get('flat_histo_by_bin', True), flat_histo_replacement=step_params.get('flat_histo_with_replacement', False), - verbose=verbose) + rng=rng, verbose=verbose) if select_convex_hull: selected_minima = ConfigSet([minima_config_by_desc, groups[grp_label]['convex_hull']]) @@ -972,7 +972,7 @@ def flat_histo_then_by_desc(run_dir, configs, file_label, grp_label, Zs, config_selection_descriptor_strs, config_selection_descriptor_local, by_desc_select_N, testing_N, by_desc_exclude_list, vol_range=0.25, compos_range=0.01, prev_selected_descs=None, flat_histo_by_bin=True, flat_histo_replacement=False, - verbose=False): + rng=None, verbose=False): """select by doing flat histo (optionally) and then by descriptor Parameters @@ -1042,7 +1042,7 @@ def flat_histo_then_by_desc(run_dir, configs, file_label, grp_label, Zs, configs_init = biased_select_conf(configs_rel_E, OutputSpec(f'{file_label}_flat_histo.{grp_label}.xyz', file_root=run_dir), num=flat_histo_N, info_field='E_per_atom_dist_to_nearby', - kT=flat_histo_kT, + rng=rng, kT=flat_histo_kT, by_bin=flat_histo_by_bin, ## Default changed, not compatible with old behavior replace=flat_histo_replacement, verbose=verbose) @@ -1050,21 +1050,21 @@ def flat_histo_then_by_desc(run_dir, configs, file_label, grp_label, Zs, # flat_histo_N < 0 means select at random (UGLY HACK) # NOTE: the following should probably be refactored into a simple routine n_configs = sum([1 for at in configs]) - selected_inds = np.random.choice(n_configs, size=-flat_histo_N, replace=False) + selected_inds = rng.choice(n_configs, size=-flat_histo_N, replace=False) configs_init = wfl.select.simple.by_index(configs, OutputSpec(f'{file_label}_random_init.{grp_label}.xyz', file_root=run_dir), selected_inds) if select_by_desc_method == 'random': n_configs = sum([1 for at in configs_init]) - selected_inds = np.random.choice(n_configs, size=by_desc_select_N, replace=False) + selected_inds = rng.choice(n_configs, size=by_desc_select_N, replace=False) configs_selected = wfl.select.simple.by_index(configs_init, OutputSpec(f'{file_label}_random_selected.{grp_label}.xyz', file_root=run_dir), selected_inds) if testing_N > 0: avail_inds = set(list(range(n_configs))) avail_inds -= set(selected_inds) - selected_testing_inds = np.random.choice(list(avail_inds), size=testing_N, replace=False) + selected_testing_inds = rng.choice(list(avail_inds), size=testing_N, replace=False) testing_configs = wfl.select.simple.by_index(configs_init, OutputSpec(f'{file_label}_testing.{grp_label}.xyz', file_root=run_dir), selected_testing_inds) @@ -1084,11 +1084,13 @@ def flat_histo_then_by_desc(run_dir, configs, file_label, grp_label, Zs, extra_kwargs = {} if select_by_desc_method == 'CUR': selector_func = wfl.select.by_descriptor.CUR_conf_global - extra_kwargs = {'kernel_exp': 4} # fixme parameter + extra_kwargs['kernel_exp'] = 4 # fixme parameter + extra_kwargs['rng'] = rng elif select_by_desc_method == 'greedy_fps' or select_by_desc_method == 'greedy_fps_all_iters': selector_func = wfl.select.by_descriptor.greedy_fps_conf_global + extra_kwargs['rng'] = rng if select_by_desc_method == 'greedy_fps_all_iters': - extra_kwargs = {'prev_selected_descs': prev_selected_descs} + extra_kwargs['prev_selected_descs'] = prev_selected_descs else: raise RuntimeError(f'Unknown method for selection by descriptor "{select_by_desc_method}"') @@ -1147,7 +1149,7 @@ def load_old_descriptors_arrays(run_dirs, basename, grp_label): def select_fitting_and_testing_for_groups(run_dir, cur_iter, groups, step_params, Zs, E_info_field, select_by_desc_method, - descriptor_strs, descriptor_local, flat_histo=True, verbose=False): + descriptor_strs, descriptor_local, flat_histo=True, rng=None, verbose=False): """select fitting and testing configurations from a pool of configs for each group Parameters @@ -1205,7 +1207,7 @@ def select_fitting_and_testing_for_groups(run_dir, cur_iter, groups, step_params int(step_params.get('fitting_by_desc_select_N') * grp_frac), testing_N=int(step_params.get('testing_by_desc_select_N') * grp_frac), by_desc_exclude_list=groups[grp_label].get('convex_hull', None), prev_selected_descs=prev_selected_descs, - verbose=verbose) + rng=rng, verbose=verbose) # save configs groups[grp_label]['cur_confs'] = fitting_confs diff --git a/wfl/generate/md/__init__.py b/wfl/generate/md/__init__.py index 22ad5452..1b03c1ac 100644 --- a/wfl/generate/md/__init__.py +++ b/wfl/generate/md/__init__.py @@ -21,8 +21,8 @@ def _sample_autopara_wrappable(atoms, calculator, steps, dt, integrator="NVTBerendsen", temperature=None, temperature_tau=None, pressure=None, pressure_tau=None, compressibility_fd_displ=0.01, traj_step_interval=1, skip_failures=True, results_prefix='md_', verbose=False, update_config_type=True, - traj_select_during_func=lambda at: True, traj_select_after_func=None, abort_check=None, - autopara_rng_seed=None, autopara_per_item_info=None): + traj_select_during_func=lambda at: True, traj_select_after_func=None, abort_check=None, rng=None, + _autopara_per_item_info=None): """runs an MD trajectory with aggresive, not necessarily physical, integrators for sampling configs @@ -72,9 +72,11 @@ def _sample_autopara_wrappable(atoms, calculator, steps, dt, integrator="NVTBere abort_check: default None, wfl.generate.md.abort_base.AbortBase - derived class that checks the MD snapshots and aborts the simulation on some condition. - autopara_rng_seed: int, default None - global seed used to initialize rng so that each operation uses a different but - deterministic local seed, use a random value if None + rng: numpy.random.Generator, default None + random number generator to use (needed for pressure sampling, initial temperature, or Langevin dynamics) + _autopara_per_item_info: dict + INTERNALLY used by autoparallelization framework to make runs reproducible (see + wfl.autoparallelize.autoparallelize() docs) Returns ------- @@ -91,8 +93,8 @@ def _sample_autopara_wrappable(atoms, calculator, steps, dt, integrator="NVTBere else: logfile = None - if temperature_tau is None and (temperature is not None and not isinstance(temperature, float)): - raise RuntimeError('NVE (temperature_tau is None) can only accept temperature=float for initial T') + if temperature_tau is None and (temperature is not None and not isinstance(temperature, (float, int))): + raise RuntimeError(f'NVE (temperature_tau is None) can only accept temperature=float for initial T, got {type(temperature)}') if temperature is not None: if isinstance(temperature, (float, int)): @@ -116,13 +118,14 @@ def _sample_autopara_wrappable(atoms, calculator, steps, dt, integrator="NVTBere t_stage['n_stages'] = 10 for at_i, at in enumerate(atoms_to_list(atoms)): - if autopara_per_item_info is not None: - np.random.seed(autopara_per_item_info[at_i]["rng_seed"]) + # get rng from autopara_per_item info if available ("rng" arg that was passed in was + # already used by autoparallelization framework to set "rng" key in per-item dict) + rng = _autopara_per_item_info[at_i].get("rng") at.calc = calculator compressibility = None if pressure is not None: - pressure = sample_pressure(pressure, at) + pressure = sample_pressure(pressure, at, rng=rng) at.info['MD_pressure_GPa'] = pressure # convert to ASE internal units pressure *= GPa @@ -139,7 +142,8 @@ def _sample_autopara_wrappable(atoms, calculator, steps, dt, integrator="NVTBere if temperature is not None: # set initial temperature - MaxwellBoltzmannDistribution(at, temperature_K=temperature[0]['T_i'], force_temp=True, communicator=None) + assert rng is not None + MaxwellBoltzmannDistribution(at, temperature_K=temperature[0]['T_i'], force_temp=True, communicator=None, rng=rng) Stationary(at, preserve_temperature=True) stage_kwargs = {'timestep': dt * fs, 'logfile': logfile} @@ -158,13 +162,12 @@ def _sample_autopara_wrappable(atoms, calculator, steps, dt, integrator="NVTBere all_stage_kwargs = [] all_run_kwargs = [] -# stage_kwargs['taut'] = temperature_tau * fs - if pressure is not None: md_constructor = NPTBerendsen stage_kwargs['pressure_au'] = pressure stage_kwargs['compressibility_au'] = compressibility - stage_kwargs['taup'] = temperature_tau * fs * 3 if pressure_tau is None else pressure_tau * fs + stage_kwargs['taut'] = temperature_tau * fs + stage_kwargs['taup'] = pressure_tau * fs if pressure_tau is not None else temperature_tau * fs * 3 else: if integrator == "NVTBerendsen": md_constructor = NVTBerendsen @@ -173,6 +176,8 @@ def _sample_autopara_wrappable(atoms, calculator, steps, dt, integrator="NVTBere elif integrator == "Langevin": md_constructor = Langevin stage_kwargs["friction"] = 1 / (temperature_tau * fs) + assert rng is not None + stage_kwargs["rng"] = rng for t_stage_i, t_stage in enumerate(temperature): stage_steps = t_stage['traj_frac'] * steps @@ -216,7 +221,7 @@ def process_step(interval): if verbose: print('run stage', stage_kwargs, run_kwargs) - # avoid double counting of steps and end of each stage and beginning of next + # avoid double counting of steps at end of each stage and beginning of next cur_step -= 1 if temperature_tau is not None: diff --git a/wfl/generate/minimahopping.py b/wfl/generate/minimahopping.py index 51068ae4..23b34954 100644 --- a/wfl/generate/minimahopping.py +++ b/wfl/generate/minimahopping.py @@ -77,7 +77,7 @@ def _atom_opt_hopping(atom, calculator, Ediff0, T0, minima_threshold, mdmin, def _run_autopara_wrappable(atoms, calculator, Ediff0=1, T0=1000, minima_threshold=0.5, mdmin=2, fmax=1, timestep=1, totalsteps=10, skip_failures=True, workdir=None, - autopara_rng_seed=None, autopara_per_item_info=None, + rng=None, _autopara_per_item_info=None, **opt_kwargs): """runs a structure optimization @@ -107,9 +107,11 @@ def _run_autopara_wrappable(atoms, calculator, Ediff0=1, T0=1000, minima_thresho workdir for saving files opt_kwargs keyword arguments for MinimaHopping - autopara_rng_seed: int, default None - global seed used to initialize rng so that each operation uses a different but - deterministic local seed, use a random value if None + rng: numpy.random.Generator, default None + random number generator to use (needed for pressure sampling, initial temperature, or Langevin dynamics) + _autopara_per_item_info: dict + INTERNALLY used by autoparallelization framework to make runs reproducible (see + wfl.autoparallelize.autoparallelize() docs) Returns ------- @@ -120,8 +122,10 @@ def _run_autopara_wrappable(atoms, calculator, Ediff0=1, T0=1000, minima_thresho all_trajs = [] for at_i, at in enumerate(atoms_to_list(atoms)): - if autopara_per_item_info is not None: - np.random.seed(autopara_per_item_info[at_i]["rng_seed"]) + if _autopara_per_item_info is not None: + # minima hopping doesn't let you pass in a np.random.Generator, so set a global seed using + # current generator + np.random.seed(_autopara_per_item_info[at_i]["rng"].integers(2 ** 32)) traj = _atom_opt_hopping(atom=at, calculator=calculator, Ediff0=Ediff0, T0=T0, minima_threshold=minima_threshold, mdmin=mdmin, fmax=fmax, timestep=timestep, totalsteps=totalsteps, diff --git a/wfl/generate/normal_modes.py b/wfl/generate/normal_modes.py index e3b95461..b1d3e7a1 100644 --- a/wfl/generate/normal_modes.py +++ b/wfl/generate/normal_modes.py @@ -309,8 +309,7 @@ def sample_normal_modes(self, sample_size, temp=None, n = len(normal_mode_numbers) - cov = np.eye(n) * energies_for_modes /\ - self.eigenvalues[normal_mode_numbers] + cov = np.eye(n) * energies_for_modes / self.eigenvalues[normal_mode_numbers] norm = stats.multivariate_normal(mean=np.zeros(n), cov=cov, allow_singular=True) diff --git a/wfl/generate/optimize.py b/wfl/generate/optimize.py index 73a40f92..9741bc26 100644 --- a/wfl/generate/optimize.py +++ b/wfl/generate/optimize.py @@ -34,7 +34,7 @@ def _new_log(self, forces=None): def _run_autopara_wrappable(atoms, calculator, fmax=1.0e-3, smax=None, steps=1000, pressure=None, stress_mask=None, keep_symmetry=True, traj_step_interval=1, traj_subselect=None, skip_failures=True, results_prefix='optimize_', verbose=False, update_config_type=True, - autopara_rng_seed=None, autopara_per_item_info=None, + rng=None, _autopara_per_item_info=None, **opt_kwargs): """runs a structure optimization @@ -70,9 +70,11 @@ def _run_autopara_wrappable(atoms, calculator, fmax=1.0e-3, smax=None, steps=100 append at.info['optimize_config_type'] at.info['config_type'] opt_kwargs keyword arguments for PreconLBFGS - autopara_rng_seed: int, default None - global seed used to initialize rng so that each operation uses a different but - deterministic local seed, use a random value if None + rng: numpy.random.Generator, default None + random number generator to use (needed for pressure sampling, initial temperature, or Langevin dynamics) + _autopara_per_item_info: dict + INTERNALLY used by autoparallelization framework to make runs reproducible (see + wfl.autoparallelize.autoparallelize() docs) Returns ------- @@ -96,8 +98,9 @@ def _run_autopara_wrappable(atoms, calculator, fmax=1.0e-3, smax=None, steps=100 all_trajs = [] for at_i, at in enumerate(atoms_to_list(atoms)): - if autopara_per_item_info is not None: - np.random.seed(autopara_per_item_info[at_i]["rng_seed"]) + # get rng from autopara_per_item info if available ("rng" arg that was passed in was + # already used by autoparallelization framework to set "rng" key in per-item dict) + rng = _autopara_per_item_info[at_i].get("rng") # original constraints org_constraints = at.constraints @@ -115,7 +118,7 @@ def _run_autopara_wrappable(atoms, calculator, fmax=1.0e-3, smax=None, steps=100 at.calc = calculator if pressure is not None: - p = sample_pressure(pressure, at) + p = sample_pressure(pressure, at, rng=rng) at.info['optimize_pressure_GPa'] = p p *= ase.units.GPa wrapped_at = FrechetCellFilter(at, scalar_pressure=p, mask=stress_mask) diff --git a/wfl/generate/supercells.py b/wfl/generate/supercells.py index 59714383..4eb1d885 100644 --- a/wfl/generate/supercells.py +++ b/wfl/generate/supercells.py @@ -72,7 +72,8 @@ def _largest_isotropic_supercell(at, max_n_atoms, vary_cell_vectors=None): # try ase.build.supercells.find_optimal_cell_shape ? -def _largest_bulk_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, symprec=1.0e-3, ase_optimal=False): +def _largest_bulk_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, symprec=1.0e-3, ase_optimal=False, + rng=None, _autopara_per_item_info=None): """make largest bulk-like supercells Parameters @@ -89,6 +90,10 @@ def _largest_bulk_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=Tru symprec for primitive lattice check ase_optimal: bool, default False use ase.build.supercells.find_optimal_cell_shape + rng: numpy.random.Generator + random number generator + _autopara_per_item_info: list + internal use Returns ------- @@ -98,7 +103,7 @@ def _largest_bulk_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=Tru atoms = [atoms] supercells = [] - for at in atoms: + for at_i, at in enumerate(atoms): if primitive: at = _get_primitive(at, symprec=symprec) @@ -118,7 +123,7 @@ def _largest_bulk_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=Tru at.info["config_type"] = "supercell_bulk" if pert != 0.0: - at.positions += pert * np.random.normal(size=at.positions.shape) + at.positions += pert * _autopara_per_item_info[at_i]["rng"].normal(size=at.positions.shape) #################################################################################################### # workaround for non-working results invalidation when number of atoms has changed @@ -136,7 +141,8 @@ def largest_bulk(*args, **kwargs): autoparallelize_docstring(largest_bulk, _largest_bulk_autopara_wrappable, "Atoms") -def _vacancy_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, symprec=1.0e-3, n_vac=1, cluster_r=0.0): +def _vacancy_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, symprec=1.0e-3, n_vac=1, cluster_r=0.0, + rng=None, _autopara_per_item_info=None): """make vacancies in largest bulk-like supercells Parameters @@ -156,24 +162,30 @@ def _vacancy_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, sy cluster_r: float, default 0.0 if > 0.0, multiply by 1st nn distance of initial vacancy, and make vacancies in cluster of atoms within this distance of initial vacancy. + rng: numpy.random.Generator + random number generator + _autopara_per_item_info: list + internal use Returns ------- list(Atoms) supercells with vacancies """ supercells = _largest_bulk_autopara_wrappable(atoms, max_n_atoms, primitive=primitive, symprec=symprec) - for at in supercells: + for at_i, at in enumerate(supercells): if len(at) <= n_vac: # should this be an error? warnings.warn(f'Cannot make {n_vac} vacancies in structure with {len(at)} atoms') continue + rng = _autopara_per_item_info[at_i]['rng'] + if cluster_r > 0.0: # cluster nns = [] n_try = 0 while n_try < 20: - init_vac_i = np.random.choice(len(at)) + init_vac_i = rng.choice(len(at)) inds = list(range(len(at))) dists = at.get_distances(init_vac_i, inds, mic=True) nearest_d = np.amin(dists[np.where(dists > 0.0)]) @@ -187,10 +199,10 @@ def _vacancy_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, sy warnings.warn(f'Failed to find vacancy with at least {n_vac}-1 neighbors after 20 tries') continue - vac_i = np.concatenate(([init_vac_i], np.random.choice(nns, size=n_vac - 1, replace=False))) + vac_i = np.concatenate(([init_vac_i], rng.choice(nns, size=n_vac - 1, replace=False))) else: # entirely random set - vac_i = np.random.choice(len(at), size=n_vac, replace=False) + vac_i = rng.choice(len(at), size=n_vac, replace=False) at.info["vacancy_Z"] = at.numbers[vac_i] at.info["vacancy_pos"] = at.positions[vac_i] @@ -202,7 +214,8 @@ def _vacancy_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, sy at.info["config_type"] += f'_r_{cluster_r}_{nearest_d:.3f}' - at.positions += pert * np.random.normal(size=at.positions.shape) + if pert != 0.0: + at.positions += pert * rng.normal(size=at.positions.shape) #################################################################################################### # workaround for non-working results invalidation when number of atoms has changed at.calc = None @@ -215,7 +228,8 @@ def vacancy(*args, **kwargs): autoparallelize_docstring(vacancy, _vacancy_autopara_wrappable, "Atoms") -def _antisite_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, symprec=1.0e-3, n_antisite=1, cluster_r=0.0, Zs=None): +def _antisite_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, symprec=1.0e-3, n_antisite=1, cluster_r=0.0, Zs=None, + rng=None, _autopara_per_item_info=None): """make antisites in largest bulk-like supercells Parameters @@ -238,18 +252,24 @@ def _antisite_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, s Zs: iterable(int), default None list of atomic numbers to be used to create antisites. If none or length 0, use set of species already present in each config for itself. + rng: numpy.random.Generator + random number generator + _autopara_per_item_info: list + internal use Returns ------- list(Atoms) supercells with antisites """ supercells = _largest_bulk_autopara_wrappable(atoms, max_n_atoms, primitive=primitive, symprec=symprec) - for at in supercells: + for at_i, at in enumerate(supercells): if len(at) <= n_antisite: # should this be an error? warnings.warn(f"Cannot make {n_antisite} antisites in structure with {len(at)} atoms") continue + rng = _autopara_per_item_info[at_i]['rng'] + if Zs is None or len(Zs) == 0: avail_Zs = set(at.numbers) else: @@ -264,7 +284,7 @@ def _antisite_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, s nns = [] n_try = 0 while n_try < 20: - init_antisite_i = np.random.choice(len(at)) + init_antisite_i = rng.choice(len(at)) inds = list(range(len(at))) dists = at.get_distances(init_antisite_i, inds, mic=True) nearest_d = np.amin(dists[np.where(dists > 0.0)]) @@ -278,14 +298,14 @@ def _antisite_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, s warnings.warn(f'Failed to find antisite with at least {n_antisite}-1 neighbors after 20 tries') continue - antisite_i = np.concatenate(([init_antisite_i], np.random.choice(nns, size=n_antisite - 1, replace=False))) + antisite_i = np.concatenate(([init_antisite_i], rng.choice(nns, size=n_antisite - 1, replace=False))) else: # entirely random set - antisite_i = np.random.choice(len(at), size=n_antisite, replace=False) + antisite_i = rng.choice(len(at), size=n_antisite, replace=False) antisite_Zs = [] for ii in antisite_i: - Z_new = np.random.choice(list(avail_Zs - set([at.numbers[ii]]))) + Z_new = rng.choice(list(avail_Zs - set([at.numbers[ii]]))) antisite_Zs.append([at.numbers[ii], Z_new]) at.numbers[ii] = Z_new @@ -298,7 +318,8 @@ def _antisite_autopara_wrappable(atoms, max_n_atoms, pert=0.0, primitive=True, s at.info["config_type"] += f'_r_{cluster_r}_{nearest_d:.3f}' - at.positions += pert * np.random.normal(size=at.positions.shape) + if pert != 0.0: + at.positions += pert * rng.normal(size=at.positions.shape) #################################################################################################### # workaround for non-working results invalidation when identity of atoms has changed at.calc = None @@ -312,7 +333,7 @@ def antisite(*args, **kwargs): def _interstitial_autopara_wrappable(atoms, max_n_atoms, pert=0.0, interstitial_probability_radius_exponent=3.0, primitive=True, - symprec=1.0e-3): + symprec=1.0e-3, rng=None, _autopara_per_item_info=None): """make interstitials in largest bulk-like supercells Parameters @@ -329,25 +350,32 @@ def _interstitial_autopara_wrappable(atoms, max_n_atoms, pert=0.0, interstitial_ reduce input Atoms to primitive cell using spglib symprec: float, default 1.0e-3 symprec for primitive lattice check + rng: numpy.random.Generator + random number generator + _autopara_per_item_info: list + internal use Returns ------- list(Atoms) supercells with interstitials """ supercells = _largest_bulk_autopara_wrappable(atoms, max_n_atoms, primitive=primitive, symprec=symprec) - for at in supercells: + for at_i, at in enumerate(supercells): + rng = _autopara_per_item_info[at_i]['rng'] + voids = np.asarray(find_voids(at)) p_raw = voids[:, 0] ** interstitial_probability_radius_exponent - i_ind = np.random.choice(range(len(p_raw)), p=p_raw / np.sum(p_raw)) + i_ind = rng.choice(range(len(p_raw)), p=p_raw / np.sum(p_raw)) i_pos = voids[i_ind][1:4] # NOTE: probably need a better heuristic for multicomponent systems # does it need to be as detailed as a per-group probability distribution? - i_Z = np.random.choice(list(set(at.numbers))) + i_Z = rng.choice(list(set(at.numbers))) at += Atoms(numbers=[i_Z], positions=[i_pos]) at.info["interstitial"] = len(at) - 1 at.info["config_type"] = "supercell_interstitial" - at.positions += pert * np.random.normal(size=at.positions.shape) + if pert != 0.0: + at.positions += pert * rng.normal(size=at.positions.shape) #################################################################################################### # workaround for non-working results invalidation when number of atoms has changed at.calc = None @@ -366,8 +394,8 @@ def _are_lin_dep(v1, v2): def _surface_autopara_wrappable(atoms, max_n_atoms, min_thickness, vacuum, simple_cut=False, max_surface_cell_indices=1, - duplicate_in_plane=True, pert=0.0, - primitive=True, symprec=1.0e-3): + duplicate_in_plane=True, pert=0.0, primitive=True, symprec=1.0e-3, + rng=None, _autopara_per_item_info=None): """make surface supercells Parameters @@ -393,6 +421,10 @@ def _surface_autopara_wrappable(atoms, max_n_atoms, min_thickness, vacuum, simpl reduce input Atoms to primitive cell using spglib symprec: float, default 1.0e-3 symprec for primitive lattice check + rng: numpy.random.Generator + random number generator + _autopara_per_item_info: list + internal use Returns ------- @@ -400,7 +432,7 @@ def _surface_autopara_wrappable(atoms, max_n_atoms, min_thickness, vacuum, simpl """ supercells = [] - for at in atoms: + for at_i, at in enumerate(atoms): if primitive: at = _get_primitive(at, symprec=symprec) @@ -408,7 +440,7 @@ def _surface_autopara_wrappable(atoms, max_n_atoms, min_thickness, vacuum, simpl # surface plane formed by two lattice vectors # out of plane vector random or longest better? - # surf_i = np.random.randint(3) + # surf_i = rng.randint(3) surf_i = np.argmax(np.linalg.norm(at.get_cell(), axis=1)) other_indices = [0, 1, 2] @@ -423,15 +455,17 @@ def _surface_autopara_wrappable(atoms, max_n_atoms, min_thickness, vacuum, simpl s2[surf_i] = 1 else: + rng = _autopara_per_item_info[at_i]["rng"] + # surface plane formed by 2 supercell vectors up to max_surface_cell_indices # pick 1st vector s0 = np.zeros(3, dtype=int) while np.sum(np.abs(s0)) == 0: - s0 = np.random.choice(range(-max_surface_cell_indices, max_surface_cell_indices + 1), 3) + s0 = rng.choice(range(-max_surface_cell_indices, max_surface_cell_indices + 1), 3) # pick 2nd vector that is not linearly dependent s1 = np.zeros(3, dtype=int) while np.sum(np.abs(s1)) == 0 or _are_lin_dep(s0, s1): - s1 = np.random.choice(range(-max_surface_cell_indices, max_surface_cell_indices + 1), 3) + s1 = rng.choice(range(-max_surface_cell_indices, max_surface_cell_indices + 1), 3) # pick 3rd vector that is not in plane s2 = np.zeros(3, dtype=int) @@ -485,7 +519,8 @@ def _surface_autopara_wrappable(atoms, max_n_atoms, min_thickness, vacuum, simpl else: at.info["config_type"] = "supercell_slab" - at.positions += pert * np.random.normal(size=at.positions.shape) + if pert != 0.0: + at.positions += pert * rng.normal(size=at.positions.shape) #################################################################################################### # workaround for non-working results invalidation when number of atoms has changed at.calc = None diff --git a/wfl/select/by_descriptor.py b/wfl/select/by_descriptor.py index bf46bcdd..d4567613 100644 --- a/wfl/select/by_descriptor.py +++ b/wfl/select/by_descriptor.py @@ -22,7 +22,7 @@ def _hashable_struct_data(at): at.get_initial_magnetic_moments().tobytes()) -def CUR(mat, num, stochastic=True, stochastic_seed=None, exclude_list=None): +def CUR(mat, num, stochastic=True, rng=None, exclude_list=None): """Compute selection by CUR of descriptors with dot-product, with optional exponentiation Parameters @@ -33,8 +33,8 @@ def CUR(mat, num, stochastic=True, stochastic_seed=None, exclude_list=None): number to select stochastic: bool, default True use stochastic selection algorithm - stochastic_seed: int, default None - fix seed of random number generator + rng: numpy.random.Generator + random number generator, required if stochastic exclude_list: list(int), default None list of descriptor indices to exclude @@ -56,9 +56,7 @@ def CUR(mat, num, stochastic=True, stochastic_seed=None, exclude_list=None): raise RuntimeError(f'Asked for {num} configs but only {sum(c_scores > 0)} are available') if stochastic: - if stochastic_seed is not None: - np.random.seed(stochastic_seed) - selected_inds = np.random.choice(range(mat.shape[1]), size=num, replace=False, p=c_scores) + selected_inds = rng.choice(range(mat.shape[1]), size=num, replace=False, p=c_scores) else: selected_inds = np.argsort(c_scores)[-num:] @@ -155,7 +153,7 @@ def write_selected_and_clean(inputs, outputs, selected, at_descs_info_key=None, def CUR_conf_global(inputs, outputs, num, at_descs=None, at_descs_info_key=None, kernel_exp=None, stochastic=True, - stochastic_seed=None, keep_descriptor_info=True, exclude_list=None, center=True, + rng=None, keep_descriptor_info=True, exclude_list=None, center=True, leverage_score_key=None): """Select atoms from a list or iterable using CUR on global (per-config) descriptors @@ -167,8 +165,8 @@ def CUR_conf_global(inputs, outputs, num, at_descs=None, at_descs_info_key=None, where to write output to num: int number to select - stochastic_seed: int, default None - fix seed of random number generator + rng: int, default None + random number generator at_descs: np.array(n_descs, desc_len), mutually exclusive with at_descs_info_key list of descriptor vectors at_descs_info_key: str, mutually exclusive with at_descs @@ -214,7 +212,7 @@ def CUR_conf_global(inputs, outputs, num, at_descs=None, at_descs_info_key=None, descs_mat = at_descs selected, _ = CUR(mat=descs_mat, num=num, stochastic=stochastic, - stochastic_seed=stochastic_seed, exclude_list=exclude_ind_list) + rng=rng, exclude_list=exclude_ind_list) write_selected_and_clean(inputs, outputs, selected, at_descs_info_key, keep_descriptor_info) @@ -223,7 +221,7 @@ def CUR_conf_global(inputs, outputs, num, at_descs=None, at_descs_info_key=None, def greedy_fps_conf_global(inputs, outputs, num, at_descs=None, at_descs_info_key=None, keep_descriptor_info=True, exclude_list=None, - prev_selected_descs=None, O_N_sq=False, verbose=False): + prev_selected_descs=None, O_N_sq=False, rng=None, verbose=False): """Select atoms from a list or iterable using greedy farthest point selection on global (per-config) descriptors Parameters @@ -246,6 +244,8 @@ def greedy_fps_conf_global(inputs, outputs, num, at_descs=None, at_descs_info_ke if present, list of previously selected descriptors to also be farthest from O_N_sq: bool, default False use O(N^2) algorithm with smaller prefactor + rng: numpy.random.Generator + random number generator verbose: bool, default False more verbose output @@ -292,7 +292,7 @@ def greedy_fps_conf_global(inputs, outputs, num, at_descs=None, at_descs_info_ke p = np.ones(similarities.shape[1]) p[exclude_ind_list] = 0.0 p /= np.sum(p) - selected_indices = [np.random.choice(range(similarities.shape[1]), p=p)] + selected_indices = [rng.choice(range(similarities.shape[1]), p=p)] similarities[:, selected_indices[-1]] = max_similarity else: selected_indices = [] @@ -332,7 +332,7 @@ def greedy_fps_conf_global(inputs, outputs, num, at_descs=None, at_descs_info_ke p = np.ones(at_descs.shape[1]) p[exclude_ind_list] = 0.0 p /= np.sum(p) - selected_indices = [np.random.choice(range(at_descs.shape[1]), p=p)] + selected_indices = [rng.choice(range(at_descs.shape[1]), p=p)] similarities_arr = np.asarray([at_descs[:, selected_indices[-1]].T @ at_descs]) similarities_arr[:, selected_indices[-1]] = max_similarity diff --git a/wfl/select/flat_histogram.py b/wfl/select/flat_histogram.py index 059beaf6..9fbfc1c3 100644 --- a/wfl/select/flat_histogram.py +++ b/wfl/select/flat_histogram.py @@ -3,7 +3,7 @@ import numpy as np -def _select_by_bin(weights, bin_edges, quantities, n, kT, replace=False, verbose=False): +def _select_by_bin(weights, bin_edges, quantities, n, rng, kT=-1.0, replace=False, verbose=False): if verbose: print('got histogram', len(weights), weights) @@ -53,7 +53,7 @@ def _select_by_bin(weights, bin_edges, quantities, n, kT, replace=False, verbose while n_excess > 0: bin_max = np.max(n_from_bin) max_bins = np.where(n_from_bin == bin_max)[0] - n_from_bin[max_bins[np.random.choice(range(len(max_bins)), min(n_excess, len(max_bins)), replace=False)]] -= 1 + n_from_bin[max_bins[rng.choice(range(len(max_bins)), min(n_excess, len(max_bins)), replace=False)]] -= 1 n_excess = sum(n_from_bin) - n assert sum(n_from_bin) == n @@ -66,12 +66,12 @@ def _select_by_bin(weights, bin_edges, quantities, n, kT, replace=False, verbose selected_inds = [] for bin_i in range(len(weights)): bin_list = np.where(bin_of_quantities == bin_i)[0] - selected_inds.extend(np.random.choice(bin_list, n_from_bin[bin_i], replace=False)) + selected_inds.extend(rng.choice(bin_list, n_from_bin[bin_i], replace=False)) return selected_inds -def _select_by_individual_weight(weights, bin_edges, quantities, n, kT, replace=False, verbose=False): +def _select_by_individual_weight(weights, bin_edges, quantities, n, rng, kT=-1.0, replace=False, verbose=False): min_quantity = np.min(quantities) # if this out of range then histogram is broken @@ -87,10 +87,10 @@ def _select_by_individual_weight(weights, bin_edges, quantities, n, kT, replace= # Doesn't work well when n is a significant fraction of len(prob), # even if enough samples are available to respect probabilities, # but manual implementation isn't any better. - return np.random.choice(np.arange(len(config_prob)), n, replace=replace, p=config_prob) + return rng.choice(np.arange(len(config_prob)), n, replace=replace, p=config_prob) -def _select_indices_flat_boltzmann_biased(quantities, n, kT=-1.0, bins='auto', by_bin=True, replace=False, verbose=False): +def _select_indices_flat_boltzmann_biased(quantities, n, rng, kT=-1.0, bins='auto', by_bin=True, replace=False, verbose=False): """Select samples by Boltzmann-weight biased flat histogram Parameters @@ -99,6 +99,8 @@ def _select_indices_flat_boltzmann_biased(quantities, n, kT=-1.0, bins='auto', b quantities to histogram/bias n: int number of samples to return + rng: np.random.Generator + random number generator kT: float, default -1 if > 0 temperature to bias by [kT] should have the same unit as the "quantities" parameter @@ -123,12 +125,12 @@ def _select_indices_flat_boltzmann_biased(quantities, n, kT=-1.0, bins='auto', b weights, bin_edges = np.histogram(quantities, bins=bins) if by_bin: - return _select_by_bin(weights, bin_edges, quantities, n, kT, replace=replace, verbose=verbose) + return _select_by_bin(weights, bin_edges, quantities, n, rng=rng, kT=kT, replace=replace, verbose=verbose) else: - return _select_by_individual_weight(weights, bin_edges, quantities, n, kT, replace=replace, verbose=verbose) + return _select_by_individual_weight(weights, bin_edges, quantities, n, rng=rng, kT=kT, replace=replace, verbose=verbose) -def biased_select_conf(inputs, outputs, num, info_field, kT=-1.0, bins='auto', by_bin=True, replace=False, verbose=False): +def biased_select_conf(inputs, outputs, num, info_field, rng, kT=-1.0, bins='auto', by_bin=True, replace=False, verbose=False): """select configurations by Boltzmann biased flat histogram on some quantity in Atoms.info Parameters @@ -141,6 +143,8 @@ def biased_select_conf(inputs, outputs, num, info_field, kT=-1.0, bins='auto', b number of configs to select info_field: string Atoms.info key for quantity by which to do flat histogram and Boltzmann bias + rng: np.random.Generator + random number generator kT: float, default -1 Boltzmann bias temperature, <= 0 to not bias [kT] should have the same unit as the "info_field" parameter @@ -172,7 +176,7 @@ def biased_select_conf(inputs, outputs, num, info_field, kT=-1.0, bins='auto', b pass # convert to set for faster checking (O(1)?) of "in" below - selected_indices = _select_indices_flat_boltzmann_biased(quantities, num, kT, bins=bins, + selected_indices = _select_indices_flat_boltzmann_biased(quantities, num, rng=rng, kT=kT, bins=bins, by_bin=by_bin, replace=replace, verbose=verbose) selected_indices = sorted(selected_indices) diff --git a/wfl/utils/pressure.py b/wfl/utils/pressure.py index 0c3bf645..46d5ca4b 100644 --- a/wfl/utils/pressure.py +++ b/wfl/utils/pressure.py @@ -5,7 +5,7 @@ class PressureRecursionError(BaseException): pass -def sample_pressure(pressure, at=None): +def sample_pressure(pressure, at=None, rng=None): """Sample pressure for calculation with various modes Parameters @@ -22,6 +22,9 @@ def sample_pressure(pressure, at=None): at: ase.Atoms, default None atoms object, only needed or used if mode is `info` + rng: numpy Generator object, default None + random number generator to use. Only required if pressure will be generated randomly + Returns ------- p: float @@ -43,7 +46,7 @@ def sample_pressure(pressure, at=None): elif pressure[0] == 'exponential': if len(pressure) != 2: raise ValueError() - p = pressure[1] * np.random.exponential(1.0) + p = pressure[1] * rng.exponential(1.0) elif pressure[0] == 'normal_positive': if len(pressure) != 3: raise ValueError() @@ -53,11 +56,11 @@ def sample_pressure(pressure, at=None): n_try += 1 if n_try >= 1000: raise RuntimeError('Failed to get positive from normal distribution in 1000 iterations') - p = np.random.normal(pressure[1], pressure[2]) + p = rng.normal(pressure[1], pressure[2]) elif pressure[0] == 'uniform': if len(pressure) != 3: raise ValueError() - p = np.random.uniform(pressure[1], pressure[2]) + p = rng.uniform(pressure[1], pressure[2]) else: raise ValueError() except ValueError as exc: diff --git a/wfl/utils/vector_utils.py b/wfl/utils/vector_utils.py deleted file mode 100644 index 81b60e1f..00000000 --- a/wfl/utils/vector_utils.py +++ /dev/null @@ -1,27 +0,0 @@ -""" -General utilities to supplement the other submodules. - - Vector operations: - - random 3D vector -""" - -import numpy as np - - -def random_three_vector(): - """Generates a random 3D unit vector (direction) with a uniform spherical distribution - Algo from http://stackoverflow.com/questions/5408276/python-uniform-spherical-distribution - - Returns - ------- - x, y, z : float - random vector - - """ - phi = np.random.uniform(0, np.pi * 2) - costheta = np.random.uniform(-1, 1) - - theta = np.arccos(costheta) - x = np.sin(theta) * np.cos(phi) - y = np.sin(theta) * np.sin(phi) - z = np.cos(theta) - return x, y, z diff --git a/wfl/utils/version.py b/wfl/utils/version.py index e2940eac..1f212ff2 100644 --- a/wfl/utils/version.py +++ b/wfl/utils/version.py @@ -7,8 +7,9 @@ def get_wfl_version(): try: with subprocess.Popen("cd '" + os.path.dirname(__file__) + "'; " + - "echo $(git describe --always --tags --dirty)", - shell=True, stdout=subprocess.PIPE) as gitv: + "git describe --always --tags --dirty", + shell=True, stdout=subprocess.PIPE, + env={'PATH': os.environ['PATH']}) as gitv: version_str = gitv.stdout.read().strip().decode('utf-8') except Exception: version_str = ''