# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9101170-bff8-4639-aa62-e2209e0933be/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 / Pbcn (60) / materials id 7709](https://mdr.nims.go.jp/datasets/89ee58d1-21c5-4b90-83ec-8263187bef32) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.682825260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.682969150000000, 0.000000000000000 ] # b - 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symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.338569700000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.838569700000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.661430300000000, 0.750000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.213546298330167, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.175964354830256, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193726140204257 ] # c*unit_cell: lattice: - [ 4.682825260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.682969150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.161926000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.731274910000000, 0.112075260000000, 0.080339440000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.231274910000000, 0.387924740000000, 0.919660560000000 ] mass: 18.998403 reduced_to: 2 - 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symbol: Zn # 97 coordinates: [ 0.166666666666667, 0.080715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.080715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.833333333333333, 0.080715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.166666666666667, 0.580715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.500000000000000, 0.580715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.833333333333333, 0.580715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.166666666666667, 0.080715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.080715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 105 coordinates: [ 0.833333333333333, 0.080715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 106 coordinates: [ 0.166666666666667, 0.580715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 107 coordinates: [ 0.500000000000000, 0.580715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 108 coordinates: [ 0.833333333333333, 0.580715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 109 coordinates: [ 0.000000000000000, 0.169284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.333333333333333, 0.169284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.666666666666667, 0.169284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.000000000000000, 0.669284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 113 coordinates: [ 0.333333333333333, 0.669284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 114 coordinates: [ 0.666666666666667, 0.669284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 115 coordinates: [ 0.000000000000000, 0.169284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 116 coordinates: [ 0.333333333333333, 0.169284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 117 coordinates: [ 0.666666666666667, 0.169284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 118 coordinates: [ 0.000000000000000, 0.669284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 119 coordinates: [ 0.333333333333333, 0.669284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 120 coordinates: [ 0.666666666666667, 0.669284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 121 coordinates: [ 0.166666666666667, 0.419284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 122 coordinates: [ 0.500000000000000, 0.419284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 123 coordinates: [ 0.833333333333333, 0.419284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 124 coordinates: [ 0.166666666666667, 0.919284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 125 coordinates: [ 0.500000000000000, 0.919284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 126 coordinates: [ 0.833333333333333, 0.919284850000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 127 coordinates: [ 0.166666666666667, 0.419284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 128 coordinates: [ 0.500000000000000, 0.419284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 129 coordinates: [ 0.833333333333333, 0.419284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 130 coordinates: [ 0.166666666666667, 0.919284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 131 coordinates: [ 0.500000000000000, 0.919284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 132 coordinates: [ 0.833333333333333, 0.919284850000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 133 coordinates: [ 0.000000000000000, 0.330715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 134 coordinates: [ 0.333333333333333, 0.330715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 135 coordinates: [ 0.666666666666667, 0.330715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 136 coordinates: [ 0.000000000000000, 0.830715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 137 coordinates: [ 0.333333333333333, 0.830715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 138 coordinates: [ 0.666666666666667, 0.830715150000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 139 coordinates: [ 0.000000000000000, 0.330715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 140 coordinates: [ 0.333333333333333, 0.330715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 141 coordinates: [ 0.666666666666667, 0.330715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 142 coordinates: [ 0.000000000000000, 0.830715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 143 coordinates: [ 0.333333333333333, 0.830715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 144 coordinates: [ 0.666666666666667, 0.830715150000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 133born_effective_charge:- # 1 (F) - [ -1.120869920000000, -0.316207940000000, -0.249135650000000 ] - [ -0.338709280000000, -1.142724260000000, 0.007654860000000 ] - [ -0.225449730000000, 0.041861320000000, -1.173009820000000 ]- # 2 (F) - [ -1.120869920000000, 0.316207940000000, 0.249135650000000 ] - [ 0.338709280000000, -1.142724260000000, 0.007654860000000 ] - [ 0.225449730000000, 0.041861320000000, -1.173009820000000 ]- # 3 (F) - [ -1.120869920000000, -0.316207940000000, 0.249135650000000 ] - [ -0.338709280000000, -1.142724260000000, -0.007654860000000 ] - [ 0.225449730000000, -0.041861320000000, -1.173009820000000 ]- # 4 (F) - 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