# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ca6860ca-9813-4cda-9829-508c2a599c93/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 Cs2NaInF6 / Fm-3m (225) / materials id 13898](https://mdr.nims.go.jp/datasets/d5e15de3-c704-415b-81be-7518a9c43bd6) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.435276260000000, 4.435276260000000 ] # a - [ 4.435276260000000, 0.000000000000000, 4.435276260000000 ] # b - [ 4.435276260000000, 4.435276260000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.236407926905206, 0.763592073094794, 0.236407926905206 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.763592073094794, 0.236407926905206, 0.236407926905206 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.236407926905206, 0.763592073094794, 0.763592073094794 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.236407926905206, 0.236407926905206, 0.763592073094794 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.763592073094793, 0.236407926905207, 0.763592073094793 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.763592073094794, 0.763592073094794, 0.236407926905206 ] mass: 18.998403 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: In # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.112732549381264, 0.112732549381264, 0.112732549381264 ] # a* - [ 0.112732549381264, -0.112732549381264, 0.112732549381264 ] # b* - [ 0.112732549381264, 0.112732549381264, -0.112732549381264 ] # c*unit_cell: lattice: - [ 8.870552520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.870552520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.870552520000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.736407926905206, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.236407926905206, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.763592073094794, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.736407926905206 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.263592073094793, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.763592073094794 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.236407926905206, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.236407926905206, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.763592073094794, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.236407926905206 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.763592073094794, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.263592073094793 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.736407926905206, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.736407926905206, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.263592073094793, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236407926905206 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.263592073094793, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.263592073094793 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.236407926905206, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.736407926905206, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.263592073094793, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.736407926905206 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.763592073094794, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.763592073094794 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34supercell: lattice: - [ 8.870552520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.870552520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.870552520000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.736407926905206, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.236407926905206, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.763592073094794, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.736407926905206 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.263592073094793, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.763592073094794 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.236407926905206, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.236407926905206, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.763592073094794, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.236407926905206 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.763592073094794, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.263592073094793 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.736407926905206, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.736407926905206, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.263592073094793, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236407926905206 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.263592073094793, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.263592073094793 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.236407926905206, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.736407926905206, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.263592073094793, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.736407926905206 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.763592073094794, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.763592073094794 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34nac: born_effective_charge: - # 1 (F) - [ -1.041973913999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.309282764000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.041973913999998 ] - # 2 (F) - [ -1.309282764000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.041973913999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.041973913999998 ] - # 3 (F) - [ -1.309282764000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.041973913999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.041973913999998 ] - # 4 (F) - [ -1.041973913999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.041973913999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.309282764000002 ] - # 5 (F) - [ -1.041973913999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.309282764000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.041973913999998 ] - # 6 (F) - [ -1.041973913999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.041973913999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.309282764000002 ] - # 7 (Na) - [ 1.206678575999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.206678575999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.206678575999995 ] - # 8 (In) - [ 2.890580936000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.890580936000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.890580936000001 ] - # 9 (Cs) - [ 1.344600835999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.344600835999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.344600835999999 ] - # 10 (Cs) - [ 1.344600835999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.344600835999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.344600835999999 ] dielectric_constant: - [ 2.376521510000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.376521510000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.376521510000002 ] unit_conversion_factor: 14.399652dataset: displacements: - 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