# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ac59057-8aae-41da-989d-8b361d9756c8/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 ZnAgF3 / Pm-3m (221) / materials id 14099](https://mdr.nims.go.jp/datasets/8edc381e-7ad0-44e5-825e-67a159538dd2) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.989443930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.989443930000000, 0.000000000000000 ] # b - 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symbol: Zn # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 82 - 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symbol: Ag # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 107.868200 reduced_to: 109born_effective_charge:- # 1 (F) - [ -1.586772610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.108056740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.108056740000000 ]- # 2 (F) - [ -1.108056740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.586772610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.108056740000000 ]- # 3 (F) - [ -1.108056740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.108056740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.586772610000000 ]- # 4 (Zn) - [ 2.294618450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.294618450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.294618450000000 ]- # 5 (Ag) - [ 1.508267630000000, 0.000000000000000, 0.000000000000000 ] - 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