# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/994f6a7b-cd01-4884-8dca-d89e79566e48/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 LiBi(PdO2)2 / P4/nmm (129) / materials id 559893](https://mdr.nims.go.jp/datasets/6da2fff0-f49a-45aa-874c-6b12a81e48e2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 124 coordinates: [ 0.863109609240483, 0.750000000000000, 0.381395616906621 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.363109609240483, 0.250000000000000, 0.881395616906621 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.863109609240483, 0.250000000000000, 0.881395616906621 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.363109609240483, 0.750000000000000, 0.881395616906621 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.863109609240483, 0.750000000000000, 0.881395616906621 ] mass: 15.999400 reduced_to: 121nac: born_effective_charge: - # 1 (Li) - [ 1.078834841250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.078834841250000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.211319788750000 ] - # 2 (Li) - [ 1.078834841250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.078834841250000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.211319788750000 ] - # 3 (Bi) - [ 3.632717991250001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.632717991250001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.797356878750000 ] - # 4 (Bi) - [ 3.632717991250001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.632717991250001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.797356878750000 ] - # 5 (Pd) - [ 1.045959991249999, -0.358643910000000, 1.860866500000000 ] - [ -0.358643910000000, 1.045959991249999, -1.860866500000000 ] - [ 1.090365570000000, -1.090365570000000, 0.080929608750000 ] - # 6 (Pd) - [ 1.045959991249999, 0.358643910000000, -1.860866500000000 ] - [ 0.358643910000000, 1.045959991249999, -1.860866500000000 ] - [ -1.090365570000000, -1.090365570000000, 0.080929608750000 ] - # 7 (Pd) - [ 1.045959991249999, -0.358643910000000, -1.860866500000000 ] - [ -0.358643910000000, 1.045959991249999, 1.860866500000000 ] - [ -1.090365570000000, 1.090365570000000, 0.080929608750000 ] - # 8 (Pd) - [ 1.045959991249999, 0.358643910000000, 1.860866500000000 ] - [ 0.358643910000000, 1.045959991249999, 1.860866500000000 ] - [ 1.090365570000000, 1.090365570000000, 0.080929608750000 ] - # 9 (O) - [ -2.048444368750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.353292038750000, 0.543943890000000 ] - [ 0.000000000000000, 0.437621660000000, -1.792633971250000 ] - # 10 (O) - [ -1.353292038750000, 0.000000000000000, 0.543943890000000 ] - [ 0.000000000000000, -2.048444368750000, 0.000000000000000 ] - [ 0.437621660000000, 0.000000000000000, -1.792633971250000 ] - # 11 (O) - [ -2.048444368750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.353292038750000, -0.543943890000000 ] - [ 0.000000000000000, -0.437621660000000, -1.792633971250000 ] - # 12 (O) - [ -2.048444368750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.353292038750000, 0.543943890000000 ] - [ 0.000000000000000, 0.437621660000000, -1.792633971250000 ] - # 13 (O) - [ -1.353292038750000, 0.000000000000000, -0.543943890000000 ] - [ 0.000000000000000, -2.048444368750000, 0.000000000000000 ] - [ -0.437621660000000, 0.000000000000000, -1.792633971250000 ] - # 14 (O) - [ -1.353292038750000, 0.000000000000000, -0.543943890000000 ] - [ 0.000000000000000, -2.048444368750000, 0.000000000000000 ] - [ -0.437621660000000, 0.000000000000000, -1.792633971250000 ] - # 15 (O) - [ -2.048444368750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.353292038750000, -0.543943890000000 ] - [ 0.000000000000000, -0.437621660000000, -1.792633971250000 ] - # 16 (O) - [ -1.353292038750000, 0.000000000000000, 0.543943890000000 ] - [ 0.000000000000000, -2.048444368750000, 0.000000000000000 ] - [ 0.437621660000000, 0.000000000000000, -1.792633971250000 ] dielectric_constant: - [ 11.138711839999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.138711839999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.033453900000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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atom: 4 pair_distance: 9.74283359 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 5 pair_distance: 4.28988303 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 6 pair_distance: 8.11569465 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 7 pair_distance: 8.11569465 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 8 pair_distance: 10.64546395 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 9 pair_distance: 4.87141680 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: 21 pair_distance: 5.41415787 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 22 pair_distance: 5.41415787 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 23 pair_distance: 8.76210640 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - 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atom: 39 pair_distance: 5.85355884 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: 40 pair_distance: 7.61543516 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: 41 pair_distance: 5.85355884 displacements: - 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atom: 70 pair_distance: 7.73898586 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: [ 257, 258, 259, 260, 261, 262 ] - atom: 71 pair_distance: 6.19826904 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: [ 263, 264, 265, 266, 267, 268 ] - atom: 72 pair_distance: 9.26714316 displacements: - 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