# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b29d39db-1fcc-4918-8e62-5d0d4b2e59fb/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 ZnF2 / P4_2/mnm (136) / materials id 1873](https://mdr.nims.go.jp/datasets/e9b6a153-cb57-4617-9c5d-51f828920c87) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 4.721460960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.721460960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.137900460000000 ] # c points: - symbol: F # 1 coordinates: [ 0.696212140000000, 0.696212140000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.803787860000000, 0.196212140000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.303787860000000, 0.303787860000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.196212140000000, 0.803787860000000, 0.500000000000000 ] mass: 18.998403 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.211798849650978, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.211798849650978, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.318684423788255 ] # c*unit_cell: lattice: - [ 4.721460960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.721460960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.137900460000000 ] # c points: - symbol: F # 1 coordinates: [ 0.696212140000000, 0.696212140000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.803787860000000, 0.196212140000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.303787860000000, 0.303787860000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.196212140000000, 0.803787860000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 6supercell: lattice: - [ 9.442921920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.442921920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.551601840000000 ] # c points: - symbol: F # 1 coordinates: [ 0.348106070000000, 0.348106070000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.848106070000000, 0.348106070000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.348106070000000, 0.848106070000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.848106070000000, 0.848106070000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.348106070000000, 0.348106070000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.848106070000000, 0.348106070000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.348106070000000, 0.848106070000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.848106070000000, 0.848106070000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: Zn # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - 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