# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/178df7ca-3171-4486-a0bc-69aa14958a32/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 RbTa(CuSe2)2 / Ama2 (40) / materials id 11925](https://mdr.nims.go.jp/datasets/a0ed0906-21c0-4b48-8252-ade7f7ef81b1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ta # 117 coordinates: [ 0.125000000000000, 0.892580609525240, 0.272576697867017 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 118 coordinates: [ 0.625000000000000, 0.892580609525240, 0.272576697867017 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 119 coordinates: [ 0.125000000000000, 0.892580609525240, 0.772576697867017 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 120 coordinates: [ 0.625000000000000, 0.892580609525240, 0.772576697867017 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 121 coordinates: [ 0.375000000000000, 0.107419390474760, 0.272576697867017 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 122 coordinates: [ 0.875000000000000, 0.107419390474760, 0.272576697867017 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 123 coordinates: [ 0.375000000000000, 0.107419390474760, 0.772576697867017 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 124 coordinates: [ 0.875000000000000, 0.107419390474760, 0.772576697867017 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 125 coordinates: [ 0.125000000000000, 0.392580609525240, 0.022576697867017 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 126 coordinates: [ 0.625000000000000, 0.392580609525240, 0.022576697867017 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 127 coordinates: [ 0.125000000000000, 0.392580609525240, 0.522576697867018 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 128 coordinates: [ 0.625000000000000, 0.392580609525240, 0.522576697867018 ] mass: 180.947880 reduced_to: 117nac: born_effective_charge: - # 1 (Cu) - [ 0.225099361250000, -0.071530870000000, 0.000000000000000 ] - [ -0.041298100000000, 0.142451418750000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.422156331250000 ] - # 2 (Cu) - [ 0.225099361250000, 0.071530870000000, 0.000000000000000 ] - [ 0.041298100000000, 0.142451418750000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.422156331250000 ] - # 3 (Cu) - [ 0.347998011250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.327807238750000, -0.064381960000000 ] - [ 0.000000000000000, -0.029816340000000, 0.087093521250000 ] - # 4 (Cu) - [ 0.347998011250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.327807238750000, 0.064381960000000 ] - [ 0.000000000000000, 0.029816340000000, 0.087093521250000 ] - # 5 (Se) - [ -0.289461808750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.817873671250001, 0.612830260000000 ] - [ 0.000000000000000, 1.193793590000000, -1.509912328750000 ] - # 6 (Se) - [ -0.192146588750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.030515481250000, 0.506123440000000 ] - [ 0.000000000000000, 0.640192170000000, -0.592786848750000 ] - # 7 (Se) - [ -1.414940828750000, -0.072220140000000, 0.508878230000000 ] - [ 0.086259380000000, -0.198600611250000, 0.092101330000000 ] - [ 0.897546680000000, 0.249787110000000, -1.080513708750000 ] - # 8 (Se) - [ -1.414940828750000, -0.072220140000000, -0.508878230000000 ] - [ 0.086259380000000, -0.198600611250000, -0.092101330000000 ] - [ -0.897546680000000, -0.249787110000000, -1.080513708750000 ] - # 9 (Se) - [ -1.414940828750000, 0.072220140000000, -0.508878230000000 ] - [ -0.086259380000000, -0.198600611250000, 0.092101330000000 ] - [ -0.897546680000000, 0.249787110000000, -1.080513708750000 ] - # 10 (Se) - [ -1.414940828750000, 0.072220140000000, 0.508878230000000 ] - [ -0.086259380000000, -0.198600611250000, -0.092101330000000 ] - [ 0.897546680000000, -0.249787110000000, -1.080513708750000 ] - # 11 (Se) - [ -0.192146588750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.030515481250000, -0.506123440000000 ] - [ 0.000000000000000, -0.640192170000000, -0.592786848750000 ] - # 12 (Se) - [ -0.289461808750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.817873671250001, -0.612830260000000 ] - [ 0.000000000000000, -1.193793590000000, -1.509912328750000 ] - # 13 (Rb) - [ 1.481753961250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.678307918750000, -0.002631190000000 ] - [ 0.000000000000000, 0.004967160000000, 1.368525601250000 ] - # 14 (Rb) - [ 1.481753961250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.678307918750000, 0.002631190000000 ] - [ 0.000000000000000, -0.004967160000000, 1.368525601250000 ] - # 15 (Ta) - [ 1.256638721250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.097023798750000, -0.510174070000000 ] - [ 0.000000000000000, -0.673099550000000, 2.385951141250000 ] - # 16 (Ta) - [ 1.256638721250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.097023798750000, 0.510174070000000 ] - [ 0.000000000000000, 0.673099550000000, 2.385951141250000 ] dielectric_constant: - [ 5.952824940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.499272700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.639411390000000 ] 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: 16 pair_distance: 10.98775303 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: 17 pair_distance: 9.96969692 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 18 pair_distance: 12.56093248 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 205, 206, 207, 208, 209, 210 ] - atom: 29 pair_distance: 4.01502151 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: [ 211, 212, 213, 214, 215, 216 ] - atom: 30 pair_distance: 6.73138037 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: [ 217, 218, 219, 220, 221, 222 ] - atom: 31 pair_distance: 3.90016158 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: [ 223, 224, 225, 226, 227, 228 ] - atom: 32 pair_distance: 6.66350841 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: [ 229, 230, 231, 232, 233, 234 ] - atom: 33 pair_distance: 6.03665984 displacements: - 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atom: 55 pair_distance: 7.28945432 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: [ 16207, 16208, 16209, 16210, 16211, 16212 ] - atom: 56 pair_distance: 7.28945432 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: [ 16213, 16214, 16215, 16216, 16217, 16218 ] - 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atom: 81 pair_distance: 10.63405587 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: [ 16363, 16364, 16365, 16366, 16367, 16368 ] - atom: 82 pair_distance: 10.72039004 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: [ 16369, 16370, 16371, 16372, 16373, 16374 ] - atom: 83 pair_distance: 10.63405587 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: [ 16375, 16376, 16377, 16378, 16379, 16380 ] - atom: 84 pair_distance: 10.72039004 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: [ 16381, 16382, 16383, 16384, 16385, 16386 ] - 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