# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ac0b9aaf-fb8a-4e14-8dfc-cdf80227b931/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 Cs2PtF6 / Fm-3m (225) / materials id 9262](https://mdr.nims.go.jp/datasets/93251f80-3f9b-4ec5-ac35-1e3d56200600) ## 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, 4.484293090000000, 4.484293090000000 ] # a - [ 4.484293090000000, 0.000000000000000, 4.484293090000000 ] # b - [ 4.484293090000000, 4.484293090000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.217753283521411, 0.782246716478589, 0.782246716478589 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.782246716478589, 0.217753283521411, 0.782246716478589 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.217753283521411, 0.782246716478589, 0.217753283521411 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.782246716478589, 0.217753283521411, 0.217753283521411 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.217753283521411, 0.217753283521411, 0.782246716478589 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.782246716478589, 0.782246716478589, 0.217753283521411 ] mass: 18.998403 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.111500294464473, 0.111500294464473, 0.111500294464473 ] # a* - [ 0.111500294464473, -0.111500294464473, 0.111500294464473 ] # b* - [ 0.111500294464473, 0.111500294464473, -0.111500294464473 ] # c*unit_cell: lattice: - [ 8.968586180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.968586180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.968586180000001 ] # c points: - symbol: F # 1 coordinates: [ 0.782246716478589, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.282246716478589, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.717753283521411, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.217753283521411, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717753283521411 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782246716478589 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.782246716478589, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.782246716478589, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.217753283521411, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.217753283521411, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217753283521411 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.282246716478589 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.282246716478589, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.282246716478589, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.717753283521411, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.717753283521411, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217753283521411 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282246716478589 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.282246716478589, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.782246716478589, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.217753283521411, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.717753283521411, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717753283521411 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782246716478589 ] mass: 18.998403 reduced_to: 6 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33supercell: lattice: - [ 8.968586180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.968586180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.968586180000001 ] # c points: - symbol: F # 1 coordinates: [ 0.782246716478589, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.282246716478589, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.717753283521411, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.217753283521411, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717753283521411 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782246716478589 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.782246716478589, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.782246716478589, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.217753283521411, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.217753283521411, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217753283521411 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.282246716478589 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.282246716478589, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.282246716478589, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.717753283521411, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.717753283521411, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217753283521411 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282246716478589 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.282246716478589, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.782246716478589, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.217753283521411, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.717753283521411, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717753283521411 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782246716478589 ] mass: 18.998403 reduced_to: 6 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33nac: born_effective_charge: - # 1 (F) - [ -1.328380318888891, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.602506888888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.602506888888889 ] - # 2 (F) - [ -0.602506888888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.328380318888891, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.602506888888889 ] - # 3 (F) - [ -0.602506888888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.328380318888891, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.602506888888889 ] - # 4 (F) - [ -1.328380318888891, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.602506888888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.602506888888889 ] - # 5 (F) - [ -0.602506888888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.602506888888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.328380318888891 ] - # 6 (F) - [ -0.602506888888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.602506888888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.328380318888891 ] - # 7 (Cs) - [ 1.333574541111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.333574541111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.333574541111112 ] - # 8 (Cs) - [ 1.333574541111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.333574541111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.333574541111112 ] - # 9 (Pt) - [ 2.399639111111118, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.399639111111118, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.399639111111118 ] dielectric_constant: - [ 2.343122620000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.343122620000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.343122620000002 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0098927491897427, -0.0010538407090161, -0.0010114016160091 ] - [ 0.0029823581302734, 0.0053566401804711, -0.0079001231610497 ] - [ 0.0010300703814726, 0.0084483644546448, 0.0052501517169229 ] - 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