# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64d0ca6b-3b6e-40b8-809d-aa49291912ac/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 BaZnF4 / Cmc2_1 (36) / materials id 3881](https://mdr.nims.go.jp/datasets/c54e58e0-cd46-46f3-8a2d-74974633c021) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Zn # 9 coordinates: [ 0.586918150000000, 0.413081850000000, 0.500526080000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.413081850000000, 0.586918150000000, 0.000526080000000 ] mass: 65.380000 - symbol: Ba # 11 coordinates: [ 0.147592140000000, 0.852407860000000, 0.042445540000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.852407860000000, 0.147592140000000, 0.542445540000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.238361042439030, -0.068757128562899, 0.000000000000000 ] # a* - [ 0.238361042439030, 0.068757128562899, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170914342423176 ] # c*unit_cell: lattice: - [ 4.195316440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.543946510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.850884050000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.423684320000000, 0.484539720000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: Zn # 102 coordinates: [ 0.666666666666667, 0.413081850000000, 0.750263040000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.166666666666667, 0.086918150000000, 0.000263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.086918150000000, 0.000263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 105 coordinates: [ 0.833333333333333, 0.086918150000000, 0.000263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 106 coordinates: [ 0.166666666666667, 0.086918150000000, 0.500263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 107 coordinates: [ 0.500000000000000, 0.086918150000000, 0.500263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 108 coordinates: [ 0.833333333333333, 0.086918150000000, 0.500263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 109 coordinates: [ 0.166666666666667, 0.913081850000000, 0.250263040000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 110 coordinates: [ 0.500000000000000, 0.913081850000000, 0.250263040000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 111 coordinates: [ 0.833333333333333, 0.913081850000000, 0.250263040000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 112 coordinates: [ 0.166666666666667, 0.913081850000000, 0.750263040000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 113 coordinates: [ 0.500000000000000, 0.913081850000000, 0.750263040000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 114 coordinates: [ 0.833333333333333, 0.913081850000000, 0.750263040000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 115 coordinates: [ 0.000000000000000, 0.586918150000000, 0.000263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 116 coordinates: [ 0.333333333333333, 0.586918150000000, 0.000263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 117 coordinates: [ 0.666666666666667, 0.586918150000000, 0.000263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 118 coordinates: [ 0.000000000000000, 0.586918150000000, 0.500263040000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 119 coordinates: [ 0.333333333333333, 0.586918150000000, 0.500263040000000 ] mass: 65.380000 reduced_to: 103 - 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