# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/647866a7-8fdf-4dcb-bd9c-9650dca22315/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 BiOF / P4/nmm (129) / materials id 753594](https://mdr.nims.go.jp/datasets/3b8ff60f-7088-42e4-a238-5f75d99c77a2) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.965450540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.965450540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.730246450000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282676933629200 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717323066370800 ] mass: 208.980400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.252178154767756, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252178154767756, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174512563940422 ] # c*unit_cell: lattice: - [ 3.965450540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.965450540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.730246450000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282676933629200 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717323066370800 ] mass: 208.980400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6supercell: lattice: - [ 11.896351620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.896351620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.460492900000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.141338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.141338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.141338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.141338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.141338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.141338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.141338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.141338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.141338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.641338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.641338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.641338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.641338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.641338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.641338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.641338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.641338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.641338466814600 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.358661533185400 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.358661533185400 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.358661533185400 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.358661533185400 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.358661533185400 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.358661533185400 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.358661533185400 ] mass: 208.980400 reduced_to: 19 - 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symbol: F # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 91nac: born_effective_charge: - # 1 (Bi) - [ 4.736677646666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.736677646666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.186883040000000 ] - # 2 (Bi) - [ 4.736677646666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.736677646666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.186883040000000 ] - # 3 (O) - [ -3.103790823333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.103790823333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.892363070000000 ] - # 4 (O) - [ -3.103790823333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.103790823333333, 0.000000000000000 ] - 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[ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 13 pair_distance: 6.96853804 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 14 pair_distance: 8.01781269 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: 104 pair_distance: 10.17827664 displacements: - [ 0.0058439911016362, 0.0058439911016362, 0.0056298788626394 ] - [ -0.0058439911016362, -0.0058439911016362, -0.0056298788626394 ] displacement_ids: [ 3147, 3148 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 3136 duplicated_supercell_ids: # 0 means perfect supercell - [ 1663, 775 ] - [ 1855, 776 ] - [ 1664, 879 ] - [ 1856, 880 ] - [ 2767, 807 ] - [ 2959, 808 ] - [ 2768, 911 ] - [ 2960, 912 ]