# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/020d4a37-d13c-4241-b91c-9b9953d4fa87/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 Cs2NaBiF6 / Fm-3m (225) / materials id 560790](https://mdr.nims.go.jp/datasets/52ad0e82-bcd7-4c9c-be00-b2b36432ed17) ## 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, 4.571083145000000, 4.571083145000000 ] # a - [ 4.571083145000000, 0.000000000000000, 4.571083145000000 ] # b - [ 4.571083145000000, 4.571083145000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: F # 5 coordinates: [ 0.752699082708887, 0.247300917291113, 0.247300917291113 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.752699082708887, 0.752699082708887, 0.247300917291113 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.247300917291113, 0.752699082708887, 0.752699082708887 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.752699082708887, 0.247300917291113, 0.752699082708887 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.247300917291113, 0.752699082708887, 0.247300917291113 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.247300917291113, 0.247300917291113, 0.752699082708887 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.109383265221705, 0.109383265221705, 0.109383265221705 ] # a* - [ 0.109383265221705, -0.109383265221705, 0.109383265221705 ] # b* - [ 0.109383265221705, 0.109383265221705, -0.109383265221705 ] # c*unit_cell: lattice: - [ 9.142166290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.142166290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.142166290000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.247300917291113, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752699082708887 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.752699082708887, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.252699082708887, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.747300917291113, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.747300917291113 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.247300917291113, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.252699082708887 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.752699082708887, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.752699082708887, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.247300917291113, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.247300917291113 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.747300917291113, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.252699082708887 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.252699082708887, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.252699082708887, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.747300917291113, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247300917291113 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.747300917291113, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.752699082708887 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.252699082708887, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.752699082708887, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.247300917291113, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.747300917291113 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 9.142166290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.142166290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.142166290000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.247300917291113, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752699082708887 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.752699082708887, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.252699082708887, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.747300917291113, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.747300917291113 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.247300917291113, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.252699082708887 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.752699082708887, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.752699082708887, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.247300917291113, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.247300917291113 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.747300917291113, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.252699082708887 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.252699082708887, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.252699082708887, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.747300917291113, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247300917291113 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.747300917291113, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.752699082708887 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.252699082708887, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.752699082708887, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.247300917291113, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.747300917291113 ] mass: 18.998403 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.319853659000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.319853659000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.319853659000003 ] - # 2 (Cs) - [ 1.319853659000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.319853659000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.319853659000003 ] - # 3 (Na) - [ 1.284723639000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.284723639000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.284723639000001 ] - # 4 (Bi) - [ 3.610486689000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.610486689000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.610486689000005 ] - # 5 (F) - [ -1.951008400999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.908225211000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.908225211000005 ] - # 6 (F) - [ -0.908225211000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.908225211000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.951008400999999 ] - # 7 (F) - [ -1.951008400999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.908225211000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.908225211000005 ] - # 8 (F) - [ -0.908225211000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.951008400999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.908225211000005 ] - # 9 (F) - [ -0.908225211000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.951008400999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.908225211000005 ] - # 10 (F) - [ -0.908225211000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.908225211000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.951008400999999 ] dielectric_constant: - [ 2.510564130000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.510564130000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.510564130000002 ] unit_conversion_factor: 14.399652dataset: displacements: - 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