# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0c991cc8-78b5-48d4-93c1-9602789d21c1/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 phono3py: version: "3.21.0" 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 ] - 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[ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 1401, 1402, 1403, 1404 ] - atom: 61 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1405, 1406 ] - atom: 62 pair_distance: 4.83183438 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 1407, 1408, 1409 ] - atom: 63 pair_distance: 6.83324572 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1410, 1411 ] - atom: 65 pair_distance: 6.83324572 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 1412, 1413, 1414 ] - atom: 66 pair_distance: 8.36898265 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1415, 1416 ] - atom: 68 pair_distance: 4.83183438 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1417, 1418 ]displacement_pair_info: number_of_singles: 10 number_of_pairs: 1408 duplicated_supercell_ids: # 0 means perfect supercell - [ 151, 13 ] - [ 373, 14 ] - [ 152, 83 ] - [ 374, 84 ] - [ 1185, 75 ] - [ 1303, 76 ] - [ 1186, 145 ] - [ 1304, 146 ] - [ 599, 269 ] - [ 823, 270 ] - [ 1045, 271 ] - 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