# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/1d6fea08-1938-4c68-a0cf-ddacb9586ce6/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 Cs2TlGaF6 / Fm-3m (225) / materials id 989558](https://mdr.nims.go.jp/datasets/34712226-8e9c-467d-bb29-63868c32ffb3) ## 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, 4.559298455000000, 4.559298455000000 ] # a - [ 4.559298455000000, 0.000000000000000, 4.559298455000000 ] # b - [ 4.559298455000000, 4.559298455000000, 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: Tl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: F # 5 coordinates: [ 0.289921839939885, 0.710078160060115, 0.710078160060115 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.289921839939885, 0.289921839939885, 0.710078160060115 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.710078160060115, 0.710078160060115, 0.289921839939885 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.289921839939885, 0.710078160060115, 0.289921839939885 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.710078160060115, 0.289921839939885, 0.710078160060115 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.710078160060115, 0.289921839939885, 0.289921839939885 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.109665994655750, 0.109665994655750, 0.109665994655750 ] # a* - [ 0.109665994655750, -0.109665994655750, 0.109665994655750 ] # b* - [ 0.109665994655750, 0.109665994655750, -0.109665994655750 ] # c*unit_cell: lattice: - [ 9.118596910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.118596910000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.118596910000001 ] # 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: Tl # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.710078160060115, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.789921839939885 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710078160060115 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.789921839939885, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.210078160060115, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.289921839939885, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.710078160060115, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.289921839939885 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.210078160060115 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.289921839939885, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.710078160060115, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.289921839939885, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.210078160060115, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289921839939885 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.210078160060115 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.789921839939885, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.210078160060115, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.789921839939885, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.210078160060115, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.789921839939885 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.710078160060115 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.289921839939885, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.710078160060115, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.789921839939885, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 9.118596910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.118596910000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.118596910000001 ] # 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: Tl # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.710078160060115, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.789921839939885 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710078160060115 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.789921839939885, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.210078160060115, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.289921839939885, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.710078160060115, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.289921839939885 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.210078160060115 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.289921839939885, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.710078160060115, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.289921839939885, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.210078160060115, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289921839939885 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.210078160060115 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.789921839939885, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.210078160060115, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.789921839939885, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.210078160060115, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.789921839939885 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.710078160060115 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.289921839939885, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.710078160060115, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.789921839939885, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.361760919999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.361760919999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.361760919999997 ] - # 2 (Cs) - [ 1.361760919999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.361760919999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.361760919999997 ] - # 3 (Tl) - [ 1.748919109999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.748919109999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.748919109999996 ] - # 4 (Ga) - [ 3.389242950000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.389242950000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.389242950000003 ] - # 5 (F) - [ -2.012587189999994, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.959127380000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.959127380000002 ] - # 6 (F) - [ -0.959127380000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.959127380000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.012587189999994 ] - # 7 (F) - [ -0.959127380000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.959127380000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.012587189999994 ] - # 8 (F) - [ -0.959127380000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.012587189999994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.959127380000002 ] - # 9 (F) - [ -0.959127380000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.012587189999994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.959127380000002 ] - # 10 (F) - [ -2.012587189999994, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.959127380000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.959127380000002 ] dielectric_constant: - [ 2.718193510000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.718193510000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.718193510000003 ] unit_conversion_factor: 14.399652dataset: displacements: - 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