# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/300f9020-099f-44d3-9f06-8a4bc0402bdc/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 K2ZnF4 / I4/mmm (139) / materials id 9583](https://mdr.nims.go.jp/datasets/2df644bb-34fa-4608-a717-be0bf440ba35) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: K # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.855075950000000 ] mass: 39.098300 reduced_to: 82 - symbol: Zn # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 109born_effective_charge:- # 1 (F) - [ -0.931104860000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.690019410000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.821477480000000 ]- # 2 (F) - [ -1.690019410000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.931104860000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.821477480000000 ]- # 3 (F) - [ -0.981865530000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.981865530000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.390619720000000 ]- # 4 (F) - [ -0.981865530000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.981865530000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.390619720000000 ]- # 5 (K) - [ 1.157571410000000, 0.000000000000000, 0.000000000000000 ] - 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