# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a08c37d-ae89-4eab-a808-adcc498e5de6/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 [Ab-initio phonon calculation for SbS2NF6 / C2/m (12) / materials id 12368](https://mdr.nims.go.jp/datasets/52a76650-fcff-42cd-9728-b4351e339acb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: S # 9 coordinates: [ 0.642654560000000, 0.642654560000000, 0.620239060000000 ] mass: 32.065000 - symbol: Sb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.104925269738789, -0.149984150799825, 0.002804046579750 ] # a* - [ 0.104925269738789, 0.149984150799825, 0.002804046579750 ] # b* - [ -0.000469292465372, 0.000000000000000, 0.186642644551091 ] # c*unit_cell: lattice: - [ 9.529952240000000, 0.000000000000000, 0.023962020000000 ] # a - [ 0.000000000000000, 6.667371150000000, 0.000000000000000 ] # b - [ -0.143174300000000, 0.000000000000000, 5.357472360000000 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.884684750000000, 0.000000000000000, 0.285857200000000 ] mass: 18.998403 reduced_to: 3 - 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