# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6e19066-a7d9-4c83-94d9-711fc1b29414/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 BiOF / Pnma (62) / materials id 759825](https://mdr.nims.go.jp/datasets/f14d19ef-a3e6-41bf-8927-8c2e2991a290) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.102604749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.934753890000000, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.373835870000000, 0.250000000000000, 0.477648230000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.626164130000000, 0.750000000000000, 0.522351770000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.873835870000000, 0.250000000000000, 0.022351770000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.123417102383033, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.254145501334011, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171557518176613 ] # c*unit_cell: lattice: - [ 8.102604749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.934753890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.828948860000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.111821180000000, 0.250000000000000, 0.290077960000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.388178820000000, 0.750000000000000, 0.790077960000000 ] mass: 208.980400 reduced_to: 2 - 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