# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8f7ca40a-f45b-4e94-85da-9a31de53f4d8/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 In6Ga2PtO8 / Fm-3m (225) / materials id 21084](https://mdr.nims.go.jp/datasets/bb5b717f-5dac-4fd4-9c5a-6ece44cbfee9) ## 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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[ 0.143411340000000, 0.143411340000000, -2.704024730588243 ] - # 7 (O) - [ -2.704024730588243, -0.143411340000000, -0.143411340000000 ] - [ -0.143411340000000, -2.704024730588243, 0.143411340000000 ] - [ -0.143411340000000, 0.143411340000000, -2.704024730588243 ] - # 8 (O) - [ -2.704024730588243, 0.143411340000000, -0.143411340000000 ] - [ 0.143411340000000, -2.704024730588243, -0.143411340000000 ] - [ -0.143411340000000, -0.143411340000000, -2.704024730588243 ] - # 9 (Ga) - [ 2.807454929411763, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.807454929411763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.807454929411763 ] - # 10 (Ga) - [ 2.807454929411763, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.807454929411763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.807454929411763 ] - # 11 (In) - [ 2.926537809411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.926537809411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.342568409411771 ] - # 12 (In) - [ 3.342568409411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.926537809411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.926537809411771 ] - # 13 (In) - [ 3.342568409411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.926537809411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.926537809411771 ] - # 14 (In) - [ 2.926537809411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.342568409411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.926537809411771 ] - # 15 (In) - [ 2.926537809411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.342568409411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.926537809411771 ] - # 16 (In) - [ 2.926537809411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.926537809411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.342568409411771 ] - # 17 (Pt) - [ -2.374000070588246, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.374000070588246, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.374000070588246 ] dielectric_constant: - [ 9.719222839999992, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.719222839999992, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.719222839999992 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 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: [ 11, 12, 13, 14 ] - atom: 2 pair_distance: 2.82827800 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 9 pair_distance: 7.09032825 displacements: - [ 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: [ 55, 56, 57, 58 ] - atom: 10 pair_distance: 5.46919495 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 59, 60, 61, 62, 63, 64 ] - atom: 11 pair_distance: 7.63360407 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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atom: 19 pair_distance: 5.46919495 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 21 pair_distance: 3.99978910 displacements: - [ 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: [ 99, 100, 101, 102 ] - atom: 24 pair_distance: 4.89872119 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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atom: 37 pair_distance: 5.65169043 displacements: - [ 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: [ 129, 130, 131, 132 ] - atom: 38 pair_distance: 4.21446271 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 39 pair_distance: 1.89256099 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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atom: 45 pair_distance: 5.19971602 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 167, 168, 169, 170, 171, 172 ] - atom: 46 pair_distance: 4.02758626 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176, 177, 178 ] - atom: 47 pair_distance: 5.53025118 displacements: - 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atom: 60 pair_distance: 6.40582838 displacements: - [ 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: [ 205, 206, 207, 208 ] - atom: 61 pair_distance: 5.19971602 displacements: - [ 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: [ 209, 210, 211, 212 ] - atom: 62 pair_distance: 4.02758626 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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atom: 68 pair_distance: 6.23448257 displacements: - [ 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: [ 229, 230, 231, 232 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 2 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 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: [ 233, 234, 235, 236 ] - atom: 2 pair_distance: 2.82827800 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 247, 248, 249, 250, 251, 252 ] - atom: 5 pair_distance: 6.15721121 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 253, 254, 255, 256, 257, 258 ] - atom: 6 pair_distance: 3.99978910 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 259, 260, 261, 262, 263, 264 ] - 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atom: 65 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1413, 1414 ] - atom: 66 pair_distance: 7.09032825 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1415, 1416 ] - atom: 67 pair_distance: 7.09032825 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1417, 1418 ]displacement_pair_info: number_of_singles: 10 number_of_pairs: 1408 duplicated_supercell_ids: # 0 means perfect supercell - [ 455, 115 ] - [ 573, 116 ] - [ 456, 337 ] - [ 574, 338 ] - [ 691, 143 ] - [ 915, 144 ] - [ 1139, 147 ] - [ 1209, 148 ] - [ 692, 365 ] - [ 916, 366 ] - [ 1140, 369 ] - [ 1210, 370 ] - [ 1279, 219 ] - [ 1349, 220 ] - [ 1280, 441 ] - 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