# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/fad8fbe9-84bf-4357-94a7-7a2460f003cb/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 RbHF2 / I4/mcm (140) / materials id 29764](https://mdr.nims.go.jp/datasets/73d5f8b5-b7c6-436a-bbf8-8564a85eb2e2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ -0.000000000000000, 0.170379137197323, 0.138340461187256 ] # a* - [ 0.170379137197323, 0.000000000000000, 0.138340461187256 ] # b* - [ 0.170379137197323, 0.170379137197323, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.869263200000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.869263200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.228543200000000 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.361697597611565, 0.138302402388435, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Rb # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105nac: born_effective_charge: - # 1 (H) - [ 1.195428650000000, -0.833905730000000, 0.000000000000000 ] - [ -0.833905730000000, 1.195428650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.308361810000000 ] - # 2 (H) - [ 1.195428650000000, 0.833905730000000, 0.000000000000000 ] - [ 0.833905730000000, 1.195428650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.308361810000000 ] - # 3 (F) - [ -1.189618330000000, 0.315267690000000, 0.000000000000000 ] - [ 0.315267690000000, -1.189618330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.794583420000000 ] - # 4 (F) - [ -1.189618330000000, -0.315267690000000, 0.000000000000000 ] - [ -0.315267690000000, -1.189618330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.794583420000000 ] - # 5 (F) - [ -1.189618330000000, 0.315267690000000, 0.000000000000000 ] - [ 0.315267690000000, -1.189618330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.794583420000000 ] - # 6 (F) - [ -1.189618330000000, -0.315267690000000, 0.000000000000000 ] - [ -0.315267690000000, -1.189618330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.794583420000000 ] - # 7 (Rb) - [ 1.183808010000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.183808010000001, 0.000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4161, 4162, 4163, 4164, 4165, 4166 ] - atom: 125 pair_distance: 8.33522418 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: [ 4167, 4168, 4169, 4170, 4171, 4172 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 4160 duplicated_supercell_ids: # 0 means perfect supercell - [ 2183, 939 ] - [ 2599, 940 ] - [ 2184, 1159 ] - [ 2600, 1160 ] - [ 3013, 349 ] - [ 3397, 350 ] - [ 3781, 353 ] - [ 3977, 354 ] - [ 3014, 781 ] - [ 3398, 782 ] - [ 3782, 785 ] - [ 3978, 786 ] - [ 3017, 1049 ] - [ 3401, 1050 ] - [ 3785, 1053 ] - [ 3981, 1054 ] - [ 3018, 1269 ] - [ 3402, 1270 ] - [ 3786, 1273 ] - [ 3982, 1274 ] - [ 3109, 1653 ] - [ 3493, 1654 ] - [ 3829, 1657 ] - [ 4025, 1658 ] - [ 3110, 2085 ] - [ 3494, 2086 ] - [ 3830, 2089 ] - [ 4026, 2090 ] - [ 3113, 2501 ] - [ 3497, 2502 ] - [ 3833, 2505 ] - [ 4029, 2506 ] - [ 3114, 2917 ] - [ 3498, 2918 ] - [ 3834, 2921 ] - [ 4030, 2922 ] - [ 2712, 0 ] - [ 2296, 0 ] - [ 2711, 0 ] - [ 2295, 0 ]