# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b5e10d0a-f52d-4d19-bdb5-70e614b4c2d6/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 Rb2SeCl6 / Fm-3m (225) / materials id 27829](https://mdr.nims.go.jp/datasets/97f54d7d-f02a-4e1c-a220-acbc8681a296) ## 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 - [ -0.099933061237993, 0.099933061237993, 0.099933061237993 ] # a* - [ 0.099933061237993, -0.099933061237993, 0.099933061237993 ] # b* - [ 0.099933061237993, 0.099933061237993, -0.099933061237993 ] # c*unit_cell: lattice: - [ 10.006698360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.006698360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.006698360000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740281112482644 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.740281112482644, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.259718887517356, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759718887517356 ] mass: 35.453000 reduced_to: 4 - 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[ 0.000000000000000, 0.000000000000000, -0.502971568888892 ] - # 7 (Se) - [ 3.972167711111114, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.972167711111114, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.972167711111114 ] - # 8 (Rb) - [ 1.273004821111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.273004821111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.273004821111112 ] - # 9 (Rb) - [ 1.273004821111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.273004821111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.273004821111112 ] dielectric_constant: - [ 3.559058050000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.559058050000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.559058050000002 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0073944257511016, -0.0030330284282165, -0.0060102584274784 ] - [ 0.0045551542743294, -0.0071354797225765, 0.0053231098679022 ] - 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