# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/7536c0f6-8267-46f3-9b6b-e405dd7fb337/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 Th6CoBr15 / Im-3m (229) / materials id 28167](https://mdr.nims.go.jp/datasets/5224ad46-3bd7-4c69-9fc4-334f6f878f3f) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.745560130000000, 5.745560130000000, 5.745560130000000 ] # a - [ 5.745560130000000, -5.745560130000000, 5.745560130000000 ] # b - [ 5.745560130000000, 5.745560130000000, -5.745560130000000 ] # c points: - symbol: Co # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.933195 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.747519442479171, 0.000000000000000, 0.252480557520829 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.000000000000000, 0.747519442479171, 0.252480557520829 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.252480557520829, 0.000000000000000, 0.747519442479171 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.252480557520829, 0.747519442479172, 0.000000000000001 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.747519442479171, 0.747519442479172, 0.495038884958343 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.252480557520829, 0.504961115041658, 0.252480557520829 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.747519442479172, 0.495038884958343, 0.747519442479171 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.000000000000000, 0.252480557520829, 0.747519442479171 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.504961115041658, 0.252480557520829, 0.252480557520829 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.252480557520829, 0.252480557520829, 0.504961115041658 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.495038884958343, 0.747519442479172, 0.747519442479171 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.747519442479171, 0.252480557520829, 0.000000000000000 ] mass: 79.904000 - symbol: Th # 17 coordinates: [ 0.760713622824300, 0.760713622824300, 0.000000000000000 ] mass: 232.038060 - symbol: Th # 18 coordinates: [ 0.000000000000000, 0.760713622824300, 0.760713622824300 ] mass: 232.038060 - symbol: Th # 19 coordinates: [ 0.000000000000000, 0.239286377175700, 0.239286377175700 ] mass: 232.038060 - symbol: Th # 20 coordinates: [ 0.760713622824300, 0.000000000000000, 0.760713622824300 ] mass: 232.038060 - symbol: Th # 21 coordinates: [ 0.239286377175700, 0.000000000000000, 0.239286377175700 ] mass: 232.038060 - symbol: Th # 22 coordinates: [ 0.239286377175700, 0.239286377175700, 0.000000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.087023717215888, 0.087023717215888 ] # a* - [ 0.087023717215888, 0.000000000000000, 0.087023717215888 ] # b* - [ 0.087023717215888, 0.087023717215888, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.491120260000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.491120260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.491120260000001 ] # c points: - symbol: Co # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.933195 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.252480557520829, 0.000000000000000, 0.747519442479171 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.252480557520829, 0.747519442479171 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.247519442479171, 0.500000000000000, 0.752480557520829 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.247519442479172, 0.752480557520829, 0.500000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.247519442479172, 0.247519442479171, 0.500000000000000 ] mass: 79.904000 reduced_to: 10 - 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symbol: Br # 29 coordinates: [ 0.000000000000000, 0.252480557520828, 0.252480557520828 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 30 coordinates: [ 0.752480557520829, 0.752480557520829, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 31 coordinates: [ 0.000000000000000, 0.747519442479171, 0.747519442479172 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 32 coordinates: [ 0.252480557520828, 0.747519442479171, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Th # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760713622824300 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 34 coordinates: [ 0.760713622824300, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 34 - symbol: Th # 35 coordinates: [ 0.239286377175700, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 35 - symbol: Th # 36 coordinates: [ 0.000000000000000, 0.760713622824300, 0.000000000000000 ] mass: 232.038060 reduced_to: 36 - symbol: Th # 37 coordinates: [ 0.000000000000000, 0.239286377175700, 0.000000000000000 ] mass: 232.038060 reduced_to: 37 - symbol: Th # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239286377175700 ] mass: 232.038060 reduced_to: 38 - symbol: Th # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.260713622824300 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 40 coordinates: [ 0.260713622824300, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 34 - symbol: Th # 41 coordinates: [ 0.739286377175700, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 35 - symbol: Th # 42 coordinates: [ 0.500000000000000, 0.260713622824300, 0.500000000000000 ] mass: 232.038060 reduced_to: 36 - symbol: Th # 43 coordinates: [ 0.500000000000000, 0.739286377175700, 0.500000000000000 ] mass: 232.038060 reduced_to: 37 - symbol: Th # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.739286377175700 ] mass: 232.038060 reduced_to: 38supercell: lattice: - [ 11.491120260000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.491120260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.491120260000001 ] # c points: - symbol: Co # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.933195 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.252480557520829, 0.000000000000000, 0.747519442479171 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.252480557520829, 0.747519442479171 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.247519442479171, 0.500000000000000, 0.752480557520829 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.247519442479172, 0.752480557520829, 0.500000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.247519442479172, 0.247519442479171, 0.500000000000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.752480557520829, 0.500000000000000, 0.752480557520829 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.247519442479171, 0.500000000000000, 0.247519442479172 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.247519442479171, 0.752480557520829 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.752480557520829, 0.752480557520829 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.252480557520829, 0.252480557520829, 0.000000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.247519442479171, 0.247519442479172 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.752480557520829, 0.247519442479171, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 21 coordinates: [ 0.752480557520829, 0.500000000000000, 0.247519442479172 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 22 coordinates: [ 0.500000000000000, 0.752480557520829, 0.247519442479172 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 23 coordinates: [ 0.747519442479171, 0.000000000000000, 0.252480557520828 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 24 coordinates: [ 0.747519442479172, 0.252480557520828, 0.000000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 25 coordinates: [ 0.747519442479172, 0.747519442479171, 0.000000000000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 26 coordinates: [ 0.252480557520828, 0.000000000000000, 0.252480557520828 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 27 coordinates: [ 0.747519442479171, 0.000000000000000, 0.747519442479172 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.747519442479171, 0.252480557520828 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 29 coordinates: [ 0.000000000000000, 0.252480557520828, 0.252480557520828 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 30 coordinates: [ 0.752480557520829, 0.752480557520829, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 31 coordinates: [ 0.000000000000000, 0.747519442479171, 0.747519442479172 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 32 coordinates: [ 0.252480557520828, 0.747519442479171, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Th # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760713622824300 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 34 coordinates: [ 0.760713622824300, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 34 - symbol: Th # 35 coordinates: [ 0.239286377175700, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 35 - symbol: Th # 36 coordinates: [ 0.000000000000000, 0.760713622824300, 0.000000000000000 ] mass: 232.038060 reduced_to: 36 - symbol: Th # 37 coordinates: [ 0.000000000000000, 0.239286377175700, 0.000000000000000 ] mass: 232.038060 reduced_to: 37 - symbol: Th # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239286377175700 ] mass: 232.038060 reduced_to: 38 - symbol: Th # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.260713622824300 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 40 coordinates: [ 0.260713622824300, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 34 - symbol: Th # 41 coordinates: [ 0.739286377175700, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 35 - symbol: Th # 42 coordinates: [ 0.500000000000000, 0.260713622824300, 0.500000000000000 ] mass: 232.038060 reduced_to: 36 - symbol: Th # 43 coordinates: [ 0.500000000000000, 0.739286377175700, 0.500000000000000 ] mass: 232.038060 reduced_to: 37 - symbol: Th # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.739286377175700 ] mass: 232.038060 reduced_to: 38nac: born_effective_charge: - # 1 (Co) - [ -3.564046550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.564046550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.564046550000000 ] - # 2 (Br) - [ -5.681383310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.850375990000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.850375990000002 ] - # 3 (Br) - [ -0.850375990000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.681383310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.850375990000002 ] - # 4 (Br) - [ -0.850375990000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.850375990000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.681383310000000 ] - # 5 (Br) - [ -1.259661989999999, 0.000000000000000, 0.235653880000000 ] - [ 0.000000000000000, -0.282362810000000, 0.000000000000000 ] - [ 0.235653880000000, 0.000000000000000, -1.259661989999999 ] - # 6 (Br) - [ -0.282362810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.259661989999999, 0.235653880000000 ] - [ 0.000000000000000, 0.235653880000000, -1.259661989999999 ] - # 7 (Br) - [ -1.259661989999999, 0.000000000000000, 0.235653880000000 ] - [ 0.000000000000000, -0.282362810000000, 0.000000000000000 ] - [ 0.235653880000000, 0.000000000000000, -1.259661989999999 ] - # 8 (Br) - [ -1.259661989999999, 0.235653880000000, 0.000000000000000 ] - [ 0.235653880000000, -1.259661989999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.282362810000000 ] - # 9 (Br) - [ -1.259661989999999, -0.235653880000000, 0.000000000000000 ] - [ -0.235653880000000, -1.259661989999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.282362810000000 ] - # 10 (Br) - [ -1.259661989999999, 0.000000000000000, -0.235653880000000 ] - [ 0.000000000000000, -0.282362810000000, 0.000000000000000 ] - [ -0.235653880000000, 0.000000000000000, -1.259661989999999 ] - # 11 (Br) - [ -1.259661989999999, 0.000000000000000, -0.235653880000000 ] - [ 0.000000000000000, -0.282362810000000, 0.000000000000000 ] - [ -0.235653880000000, 0.000000000000000, -1.259661989999999 ] - # 12 (Br) - [ -0.282362810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.259661989999999, 0.235653880000000 ] - [ 0.000000000000000, 0.235653880000000, -1.259661989999999 ] - # 13 (Br) - [ -0.282362810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.259661989999999, -0.235653880000000 ] - [ 0.000000000000000, -0.235653880000000, -1.259661989999999 ] - # 14 (Br) - [ -1.259661989999999, -0.235653880000000, 0.000000000000000 ] - [ -0.235653880000000, -1.259661989999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.282362810000000 ] - # 15 (Br) - [ -0.282362810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.259661989999999, -0.235653880000000 ] - [ 0.000000000000000, -0.235653880000000, -1.259661989999999 ] - # 16 (Br) - [ -1.259661989999999, 0.235653880000000, 0.000000000000000 ] - [ 0.235653880000000, -1.259661989999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.282362810000000 ] - # 17 (Th) - [ 2.836192030000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.836192030000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.404080439999987 ] - # 18 (Th) - [ 5.404080439999987, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.836192030000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.836192030000004 ] - # 19 (Th) - [ 5.404080439999987, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.836192030000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.836192030000004 ] - # 20 (Th) - [ 2.836192030000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.404080439999987, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.836192030000004 ] - # 21 (Th) - 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