# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/4f5c212f-269d-4d87-98b6-2bbfeb35404c/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 Rb2TiCl6 / Fm-3m (225) / materials id 27827](https://mdr.nims.go.jp/datasets/16164831-9114-42ca-9db6-0faffcd6a5f6) ## 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: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ -0.100727509575008, 0.100727509575008, 0.100727509575008 ] # a* - [ 0.100727509575008, -0.100727509575008, 0.100727509575008 ] # b* - [ 0.100727509575008, 0.100727509575008, -0.100727509575008 ] # c*unit_cell: lattice: - [ 9.927774489999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.927774489999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.927774489999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.735543644499157, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.235543644499157, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.764456355500843, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.264456355500843, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - 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