# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e07be478-8c11-4d16-8bda-ade5c7283f64/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Na6S2O9 / Fm-3m (225) / materials id 16180](https://mdr.nims.go.jp/datasets/6853148d-7abd-4c3e-95c5-c9ec12ad4cdf) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.320003010000001, -1.326332739999998, -0.320003010000001 ] - [ -0.320003010000001, -0.320003010000001, -1.326332739999998 ] - # 3 (O) - [ -1.326332739999998, 0.320003010000001, -0.320003010000001 ] - [ 0.320003010000001, -1.326332739999998, 0.320003010000001 ] - [ -0.320003010000001, 0.320003010000001, -1.326332739999998 ] - # 4 (O) - [ -1.326332739999998, -0.320003010000001, 0.320003010000001 ] - [ -0.320003010000001, -1.326332739999998, 0.320003010000001 ] - [ 0.320003010000001, 0.320003010000001, -1.326332739999998 ] - # 5 (O) - [ -1.326332739999998, 0.320003010000001, 0.320003010000001 ] - [ 0.320003010000001, -1.326332739999998, -0.320003010000001 ] - [ 0.320003010000001, -0.320003010000001, -1.326332739999998 ] - # 6 (O) - [ -1.326332739999998, 0.320003010000001, 0.320003010000001 ] - [ 0.320003010000001, -1.326332739999998, -0.320003010000001 ] - [ 0.320003010000001, -0.320003010000001, -1.326332739999998 ] - # 7 (O) - [ -1.326332739999998, 0.320003010000001, -0.320003010000001 ] - [ 0.320003010000001, -1.326332739999998, 0.320003010000001 ] - [ -0.320003010000001, 0.320003010000001, -1.326332739999998 ] - # 8 (O) - [ -1.326332739999998, -0.320003010000001, 0.320003010000001 ] - [ -0.320003010000001, -1.326332739999998, 0.320003010000001 ] - [ 0.320003010000001, 0.320003010000001, -1.326332739999998 ] - # 9 (O) - [ -1.326332739999998, -0.320003010000001, -0.320003010000001 ] - [ -0.320003010000001, -1.326332739999998, -0.320003010000001 ] - [ -0.320003010000001, -0.320003010000001, -1.326332739999998 ] - # 10 (Na) - [ 1.130005079999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.840421680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.130005079999997 ] - # 11 (Na) - [ 0.840421680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.130005079999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.130005079999997 ] - # 12 (Na) - [ 0.840421680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.130005079999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.130005079999997 ] - # 13 (Na) - [ 1.130005079999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.130005079999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.840421680000000 ] - # 14 (Na) - [ 1.130005079999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.130005079999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.840421680000000 ] - # 15 (Na) - [ 1.130005079999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.840421680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.130005079999997 ] - # 16 (S) - [ 2.987125520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.987125520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.987125520000000 ] - # 17 (S) - [ 2.987125520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.987125520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.987125520000000 ] dielectric_constant: - [ 2.344107230000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.344107230000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.344107230000002 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0082365685364352, -0.0041243800045867, -0.0038920981902272 ] - [ -0.0040344191753544, -0.0066130762614041, 0.0063238188049932 ] - [ 0.0026486291300055, 0.0088127041724848, -0.0039142060369832 ] - [ 0.0041609533258102, 0.0015550183145629, -0.0089592625512261 ] - [ 0.0071963432831879, 0.0063033792226953, 0.0029120531803882 ] - [ -0.0087312996844827, 0.0035899908870748, -0.0032979343914749 ] - [ -0.0080990618757882, -0.0029945843350217, 0.0050435762503007 ] - [ -0.0055030465938152, -0.0007112867737479, 0.0083192877887347 ] - [ -0.0086106712585255, 0.0050833549584957, -0.0001258683579773 ] - [ 0.0019210600391577, 0.0096139478444000, -0.0019701612043457 ] - [ 0.0071633075027252, -0.0058653141264657, 0.0037795655595959 ] - 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