# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/27e6f356-f4ab-456d-9df8-189f16238145/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 Rb2SiF6 / Fm-3m (225) / materials id 10492](https://mdr.nims.go.jp/datasets/8930ec15-7b40-4472-980d-9eac2f6a27fd) ## 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: - 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symbol: Rb # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ -0.118408908707383, 0.118408908707383, 0.118408908707383 ] # a* - [ 0.118408908707383, -0.118408908707383, 0.118408908707383 ] # b* - [ 0.118408908707383, 0.118408908707383, -0.118408908707383 ] # c*unit_cell: lattice: - [ 8.445310500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.445310500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.445310500000000 ] # c points: - symbol: F # 1 coordinates: [ 0.202574630843797, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.702574630843798, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.297425369156203, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.797425369156202, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.702574630843798 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797425369156202 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.202574630843797, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.202574630843797, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.797425369156202, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.797425369156202, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.202574630843797 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.297425369156203 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.702574630843798, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.702574630843798 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.797425369156202 ] mass: 18.998403 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30supercell: lattice: - [ 8.445310500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.445310500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.445310500000000 ] # c points: - symbol: F # 1 coordinates: [ 0.202574630843797, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.702574630843798, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.297425369156203, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.797425369156202, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.702574630843798 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797425369156202 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.202574630843797, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.202574630843797, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.797425369156202, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.797425369156202, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.202574630843797 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.297425369156203 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.702574630843798, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.702574630843798, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.297425369156203, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.297425369156203, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.202574630843797 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.297425369156203 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.702574630843798, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.202574630843797, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.797425369156202, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.297425369156203, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.702574630843798 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.797425369156202 ] mass: 18.998403 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30nac: born_effective_charge: - # 1 (F) - [ -1.151151288888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.821172658888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821172658888890 ] - # 2 (F) - [ -0.821172658888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.151151288888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821172658888890 ] - # 3 (F) - [ -0.821172658888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.151151288888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821172658888890 ] - # 4 (F) - [ -1.151151288888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.821172658888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821172658888890 ] - # 5 (F) - [ -0.821172658888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.821172658888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151151288888889 ] - # 6 (F) - [ -0.821172658888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.821172658888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151151288888889 ] - # 7 (Si) - [ 3.128104131111109, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.128104131111110, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.128104131111109 ] - # 8 (Rb) - [ 1.229444541111114, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.229444541111114, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.229444541111114 ] - # 9 (Rb) - [ 1.229444541111114, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.229444541111114, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.229444541111114 ] dielectric_constant: - [ 1.947893010000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.947893010000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.947893010000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0065410039232108, 0.0038841613788058, 0.0064906515897816 ] - [ 0.0032575145873871, 0.0018511331365811, -0.0092715643137289 ] - [ 0.0053107201329696, -0.0052048252286977, 0.0066862579974141 ] - 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