# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0851c3a6-57bd-4ba8-bec2-9c9a773a5312/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 753160](https://mdr.nims.go.jp/datasets/9b874907-6a79-49b1-af0d-ff322cc6aae4) ## 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: - [ 6.236330990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.746675869999999, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.457781970000000, 0.250000000000000, 0.166493020000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.542218030000000, 0.750000000000000, 0.833506980000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.957781970000000, 0.250000000000000, 0.333506980000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.160350693637574, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.266903258968062, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138127468699587 ] # c*unit_cell: lattice: - [ 6.236330990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.746675870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.239689610000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.220883090000000, 0.250000000000000, 0.908293970000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.279116910000000, 0.750000000000000, 0.408293970000000 ] mass: 208.980400 reduced_to: 2 - 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symbol: F # 124 coordinates: [ 0.771109015000000, 0.583333333333333, 0.416753490000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.271109015000000, 0.916666666666667, 0.416753490000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.771109015000000, 0.916666666666667, 0.416753490000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.271109015000000, 0.250000000000000, 0.916753490000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.771109015000000, 0.250000000000000, 0.916753490000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 129 coordinates: [ 0.271109015000000, 0.583333333333333, 0.916753490000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 130 coordinates: [ 0.771109015000000, 0.583333333333333, 0.916753490000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 131 coordinates: [ 0.271109015000000, 0.916666666666667, 0.916753490000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 132 coordinates: [ 0.771109015000000, 0.916666666666667, 0.916753490000000 ] mass: 18.998403 reduced_to: 121 - 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