# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8532889a-3d15-4915-89d5-4a95c444410f/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 RbSF5 / Pnma (62) / materials id 28555](https://mdr.nims.go.jp/datasets/edbe0a48-f8b7-4174-bd59-7acb988bf097) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.057195739999997, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Rb # 112 coordinates: [ 0.157392934853395, 0.625000000000000, 0.674476557831871 ] mass: 85.467800 reduced_to: 109nac: born_effective_charge: - # 1 (F) - [ -1.086247990000000, 0.000000000000000, -0.205032900000000 ] - [ 0.000000000000000, -0.521540091428571, 0.000000000000000 ] - [ -0.302481360000000, 0.000000000000000, -0.559248560000000 ] - # 2 (F) - [ -1.086247990000000, 0.000000000000000, -0.205032900000000 ] - [ 0.000000000000000, -0.521540091428571, 0.000000000000000 ] - [ -0.302481360000000, 0.000000000000000, -0.559248560000000 ] - # 3 (F) - [ -1.086247990000000, 0.000000000000000, 0.205032900000000 ] - [ 0.000000000000000, -0.521540091428571, 0.000000000000000 ] - [ 0.302481360000000, 0.000000000000000, -0.559248560000000 ] - # 4 (F) - [ -1.086247990000000, 0.000000000000000, 0.205032900000000 ] - [ 0.000000000000000, -0.521540091428571, 0.000000000000000 ] - [ 0.302481360000000, 0.000000000000000, -0.559248560000000 ] - # 5 (F) - [ -0.536760980000000, -0.252269450000000, 0.198133790000000 ] - 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