# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79b9f0d2-c150-4f2d-861f-f73612452bc8/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 ZnCl2 / Pna2_1 (33) / materials id 22889](https://mdr.nims.go.jp/datasets/1df2b93b-d9fc-4a82-b930-726842cc29b6) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.377741710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.784756380000000, 0.000000000000000 ] # b - 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symbol: Zn # 10 coordinates: [ 0.922407440000000, 0.625026020000000, 0.874956170000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.422407440000000, 0.874973980000000, 0.874956170000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.577592560000000, 0.125026020000000, 0.374956170000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.156795311800107, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128456171418430, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163884203512348 ] # c*unit_cell: lattice: - [ 6.377741710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.784756380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.101869360000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.086154650000000, 0.865394700000000, 0.995111960000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.913845350000000, 0.134605300000000, 0.495111960000000 ] mass: 35.453000 reduced_to: 2 - 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symbol: Zn # 12 coordinates: [ 0.577592560000000, 0.125026020000000, 0.374956170000000 ] mass: 65.380000 reduced_to: 12supercell: lattice: - [ 12.755483419999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.569512760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.305608079999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.043077325000000, 0.432697350000000, 0.331703986666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.543077325000000, 0.432697350000000, 0.331703986666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.043077325000000, 0.932697350000000, 0.331703986666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.543077325000000, 0.932697350000000, 0.331703986666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.043077325000000, 0.432697350000000, 0.665037320000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.543077325000000, 0.432697350000000, 0.665037320000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Cl # 88 coordinates: [ 0.534197215000000, 0.689909220000000, 0.000943960000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.034197215000000, 0.189909220000000, 0.334277293333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.534197215000000, 0.189909220000000, 0.334277293333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.034197215000000, 0.689909220000000, 0.334277293333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 92 coordinates: [ 0.534197215000000, 0.689909220000000, 0.334277293333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 93 coordinates: [ 0.034197215000000, 0.189909220000000, 0.667610626666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 94 coordinates: [ 0.534197215000000, 0.189909220000000, 0.667610626666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 95 coordinates: [ 0.034197215000000, 0.689909220000000, 0.667610626666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 96 coordinates: [ 0.534197215000000, 0.689909220000000, 0.667610626666667 ] mass: 35.453000 reduced_to: 85 - symbol: Zn # 97 coordinates: [ 0.038796280000000, 0.187486990000000, 0.124985390000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.538796280000000, 0.187486990000000, 0.124985390000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.038796280000000, 0.687486990000000, 0.124985390000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.538796280000000, 0.687486990000000, 0.124985390000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.038796280000000, 0.187486990000000, 0.458318723333333 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.538796280000000, 0.187486990000000, 0.458318723333333 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.038796280000000, 0.687486990000000, 0.458318723333333 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.538796280000000, 0.687486990000000, 0.458318723333333 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 105 coordinates: [ 0.038796280000000, 0.187486990000000, 0.791652056666667 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 106 coordinates: [ 0.538796280000000, 0.187486990000000, 0.791652056666667 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 107 coordinates: [ 0.038796280000000, 0.687486990000000, 0.791652056666667 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 108 coordinates: [ 0.538796280000000, 0.687486990000000, 0.791652056666667 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 109 coordinates: [ 0.461203720000000, 0.312513010000000, 0.291652056666667 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.961203720000000, 0.312513010000000, 0.291652056666667 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.461203720000000, 0.812513010000000, 0.291652056666667 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.961203720000000, 0.812513010000000, 0.291652056666667 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 113 coordinates: [ 0.461203720000000, 0.312513010000000, 0.624985390000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 114 coordinates: [ 0.961203720000000, 0.312513010000000, 0.624985390000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 115 coordinates: [ 0.461203720000000, 0.812513010000000, 0.624985390000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 116 coordinates: [ 0.961203720000000, 0.812513010000000, 0.624985390000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 117 coordinates: [ 0.461203720000000, 0.312513010000000, 0.958318723333333 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 118 coordinates: [ 0.961203720000000, 0.312513010000000, 0.958318723333333 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 119 coordinates: [ 0.461203720000000, 0.812513010000000, 0.958318723333333 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 120 coordinates: [ 0.961203720000000, 0.812513010000000, 0.958318723333333 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 121 coordinates: [ 0.211203720000000, 0.437486990000000, 0.291652056666667 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 122 coordinates: [ 0.711203720000000, 0.437486990000000, 0.291652056666667 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 123 coordinates: [ 0.211203720000000, 0.937486990000000, 0.291652056666667 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 124 coordinates: [ 0.711203720000000, 0.937486990000000, 0.291652056666667 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 125 coordinates: [ 0.211203720000000, 0.437486990000000, 0.624985390000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 126 coordinates: [ 0.711203720000000, 0.437486990000000, 0.624985390000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 127 coordinates: [ 0.211203720000000, 0.937486990000000, 0.624985390000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 128 coordinates: [ 0.711203720000000, 0.937486990000000, 0.624985390000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 129 coordinates: [ 0.211203720000000, 0.437486990000000, 0.958318723333333 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 130 coordinates: [ 0.711203720000000, 0.437486990000000, 0.958318723333333 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 131 coordinates: [ 0.211203720000000, 0.937486990000000, 0.958318723333333 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 132 coordinates: [ 0.711203720000000, 0.937486990000000, 0.958318723333333 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 133 coordinates: [ 0.288796280000000, 0.062513010000000, 0.124985390000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 134 coordinates: [ 0.788796280000000, 0.062513010000000, 0.124985390000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 135 coordinates: [ 0.288796280000000, 0.562513010000000, 0.124985390000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 136 coordinates: [ 0.788796280000000, 0.562513010000000, 0.124985390000000 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 137 coordinates: [ 0.288796280000000, 0.062513010000000, 0.458318723333333 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 138 coordinates: [ 0.788796280000000, 0.062513010000000, 0.458318723333333 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 139 coordinates: [ 0.288796280000000, 0.562513010000000, 0.458318723333333 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 140 coordinates: [ 0.788796280000000, 0.562513010000000, 0.458318723333333 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 141 coordinates: [ 0.288796280000000, 0.062513010000000, 0.791652056666667 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 142 coordinates: [ 0.788796280000000, 0.062513010000000, 0.791652056666667 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 143 coordinates: [ 0.288796280000000, 0.562513010000000, 0.791652056666667 ] mass: 65.380000 reduced_to: 133 - symbol: Zn # 144 coordinates: [ 0.788796280000000, 0.562513010000000, 0.791652056666667 ] mass: 65.380000 reduced_to: 133born_effective_charge:- # 1 (Cl) - [ -1.407953450000000, -0.413675320000000, 0.078277680000000 ] - [ -0.428182090000000, -0.919112760000000, -0.114914940000000 ] - [ 0.038534700000000, -0.121408500000000, -0.602459110000000 ]- # 2 (Cl) - [ -1.407953450000000, -0.413675320000000, -0.078277680000000 ] - [ -0.428182090000000, -0.919112760000000, 0.114914940000000 ] - [ -0.038534700000000, 0.121408500000000, -0.602459110000000 ]- # 3 (Cl) - [ -1.407953450000000, 0.413675320000000, -0.078277680000000 ] - [ 0.428182090000000, -0.919112760000000, -0.114914940000000 ] - [ -0.038534700000000, -0.121408500000000, -0.602459110000000 ]- # 4 (Cl) - 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