# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f633d0ba-cedf-413e-a810-063c5b857dd9/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 Bi2OF4 / C2/c (15) / materials id 753309](https://mdr.nims.go.jp/datasets/e32efe7e-a716-4b00-8fbf-1da11372bd86) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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: F # 96 coordinates: [ 0.215532550000000, 0.971647720000000, 0.667352080000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 97 coordinates: [ 0.284467450000000, 0.278352280000000, 0.332647920000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 98 coordinates: [ 0.284467450000000, 0.778352280000000, 0.332647920000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 99 coordinates: [ 0.284467450000000, 0.278352280000000, 0.832647920000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 100 coordinates: [ 0.284467450000000, 0.778352280000000, 0.832647920000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 101 coordinates: [ 0.284467450000000, 0.221647720000000, 0.082647920000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 102 coordinates: [ 0.284467450000000, 0.721647720000000, 0.082647920000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 103 coordinates: [ 0.284467450000000, 0.221647720000000, 0.582647920000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 104 coordinates: [ 0.284467450000000, 0.721647720000000, 0.582647920000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 105 coordinates: [ 0.422869270000000, 0.062623595000000, 0.274624260000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 106 coordinates: [ 0.422869270000000, 0.562623595000000, 0.274624260000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 107 coordinates: [ 0.422869270000000, 0.062623595000000, 0.774624260000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 108 coordinates: [ 0.422869270000000, 0.562623595000000, 0.774624260000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 109 coordinates: [ 0.422869270000000, 0.437376405000000, 0.024624260000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 110 coordinates: [ 0.422869270000000, 0.937376405000000, 0.024624260000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 111 coordinates: [ 0.422869270000000, 0.437376405000000, 0.524624260000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 112 coordinates: [ 0.422869270000000, 0.937376405000000, 0.524624260000000 ] mass: 18.998403 reduced_to: 77born_effective_charge:- # 1 (Bi) - 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