# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/346c06c2-8d7d-447e-bfb1-9cb9fb41b1de/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 Rb2H6Pt / Fm-3m (225) / materials id 643101](https://mdr.nims.go.jp/datasets/32ba3f5a-c835-4371-aae1-19f38b20ebab) ## 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: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.119912507278015, 0.119912507278015, 0.119912507278015 ] # a* - [ 0.119912507278015, -0.119912507278015, 0.119912507278015 ] # b* - [ 0.119912507278015, 0.119912507278015, -0.119912507278015 ] # c*unit_cell: lattice: - [ 8.339413649999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.339413649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.339413649999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.802514937420635, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.302514937420635, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.697485062579365 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.197485062579365, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.697485062579365, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - 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symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.197485062579365 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.697485062579365, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.697485062579365, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.302514937420635 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.302514937420635, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.802514937420635, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.697485062579365 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.697485062579365, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.197485062579365, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.802514937420635 ] mass: 1.007940 reduced_to: 14 - 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: - [ 8.339413649999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.339413649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.339413649999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.802514937420635, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.302514937420635, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.697485062579365 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.197485062579365, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.697485062579365, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.802514937420635 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.802514937420635, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.802514937420635, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.197485062579365 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.197485062579365, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.197485062579365, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.302514937420635 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.302514937420635, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.302514937420635, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.197485062579365 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.697485062579365, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.697485062579365, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.302514937420635 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.302514937420635, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.802514937420635, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.697485062579365 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.697485062579365, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.197485062579365, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.802514937420635 ] mass: 1.007940 reduced_to: 14 - 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 (Rb) - [ 1.102161027777775, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.102161027777775, 0.000000000000000 ] - 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# 7 (H) - [ 0.074601347777777, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.955469172222219, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.074601347777777 ] - # 8 (H) - [ 0.074601347777777, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.074601347777777, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.955469172222219 ] - # 9 (Pt) - [ -0.591789102222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.591789102222222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.591789102222222 ] dielectric_constant: - [ 2.860950329999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.860950329999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.860950329999998 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0090535405884952, -0.0039742543629660, -0.0014962302867255 ] - [ -0.0044597124322051, -0.0049000142631015, -0.0074900484139581 ] - [ -0.0012657805291427, -0.0099173527269932, 0.0002095579644024 ] - 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