# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3501743e-37fe-4056-89f9-1869f4ef6bc3/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 KCu3S2 / C2/m (12) / materials id 9868](https://mdr.nims.go.jp/datasets/ab98285c-508b-4448-8072-b9534a37a175) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Cu # 9 coordinates: [ 0.311123840000000, 0.311123840000000, 0.575058210000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.591990700000000, 0.591990700000000, 0.637787660000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.408009300000000, 0.408009300000000, 0.362212340000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.939054670000000, 0.939054670000000, 0.592903340000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.069626078523578, -0.261732987978052, 0.029730244262408 ] # a* - [ 0.069626078523578, 0.261732987978052, 0.029730244262408 ] # b* - [ -0.000606058521489, 0.000000000000000, 0.133255438263030 ] # c*unit_cell: lattice: - [ 14.334596380000001, 0.000000000000000, 0.065195120000000 ] # a - [ 0.000000000000000, 3.820687670000000, 0.000000000000000 ] # b - [ -3.198151290000000, 0.000000000000000, 7.489838660000000 ] # c points: - symbol: S # 1 coordinates: [ 0.522070060000000, 0.000000000000000, 0.235059450000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Cu # 20 coordinates: [ 0.060945330000000, 0.000000000000000, 0.407096660000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 21 coordinates: [ 0.311123840000000, 0.000000000000000, 0.575058210000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 22 coordinates: [ 0.091990700000000, 0.500000000000000, 0.637787660000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 23 coordinates: [ 0.408009300000000, 0.000000000000000, 0.362212340000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.439054670000000, 0.500000000000000, 0.592903340000000 ] mass: 63.546000 reduced_to: 18supercell: lattice: - [ 14.334596380000001, 0.000000000000000, 0.065195120000000 ] # a - [ 0.000000000000000, 11.462063010000000, 0.000000000000000 ] # b - [ -6.396302580000000, 0.000000000000000, 14.979677320000000 ] # c points: - symbol: S # 1 coordinates: [ 0.522070060000000, 0.000000000000000, 0.117529725000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.522070060000000, 0.333333333333333, 0.117529725000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Cu # 93 coordinates: [ 0.591990700000000, 0.666666666666667, 0.318893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 94 coordinates: [ 0.591990700000000, 0.000000000000000, 0.818893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 95 coordinates: [ 0.591990700000000, 0.333333333333333, 0.818893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 96 coordinates: [ 0.591990700000000, 0.666666666666667, 0.818893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 97 coordinates: [ 0.908009300000000, 0.166666666666667, 0.181106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.908009300000000, 0.500000000000000, 0.181106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.908009300000000, 0.833333333333333, 0.181106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.908009300000000, 0.166666666666667, 0.681106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.908009300000000, 0.500000000000000, 0.681106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.908009300000000, 0.833333333333333, 0.681106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.939054670000000, 0.000000000000000, 0.296451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 104 coordinates: [ 0.939054670000000, 0.333333333333333, 0.296451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 105 coordinates: [ 0.939054670000000, 0.666666666666667, 0.296451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 106 coordinates: [ 0.939054670000000, 0.000000000000000, 0.796451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 107 coordinates: [ 0.939054670000000, 0.333333333333333, 0.796451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 108 coordinates: [ 0.939054670000000, 0.666666666666667, 0.796451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 109 coordinates: [ 0.188876160000000, 0.166666666666667, 0.212470895000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 110 coordinates: [ 0.188876160000000, 0.500000000000000, 0.212470895000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 111 coordinates: [ 0.188876160000000, 0.833333333333333, 0.212470895000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 112 coordinates: [ 0.188876160000000, 0.166666666666667, 0.712470895000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 113 coordinates: [ 0.188876160000000, 0.500000000000000, 0.712470895000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 114 coordinates: [ 0.188876160000000, 0.833333333333333, 0.712470895000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 115 coordinates: [ 0.060945330000000, 0.000000000000000, 0.203548330000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 116 coordinates: [ 0.060945330000000, 0.333333333333333, 0.203548330000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 117 coordinates: [ 0.060945330000000, 0.666666666666667, 0.203548330000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 118 coordinates: [ 0.060945330000000, 0.000000000000000, 0.703548330000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 119 coordinates: [ 0.060945330000000, 0.333333333333333, 0.703548330000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 120 coordinates: [ 0.060945330000000, 0.666666666666667, 0.703548330000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 121 coordinates: [ 0.311123840000000, 0.000000000000000, 0.287529105000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 122 coordinates: [ 0.311123840000000, 0.333333333333333, 0.287529105000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 123 coordinates: [ 0.311123840000000, 0.666666666666667, 0.287529105000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 124 coordinates: [ 0.311123840000000, 0.000000000000000, 0.787529105000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 125 coordinates: [ 0.311123840000000, 0.333333333333333, 0.787529105000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 126 coordinates: [ 0.311123840000000, 0.666666666666667, 0.787529105000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 127 coordinates: [ 0.091990700000000, 0.166666666666667, 0.318893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 128 coordinates: [ 0.091990700000000, 0.500000000000000, 0.318893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 129 coordinates: [ 0.091990700000000, 0.833333333333333, 0.318893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 130 coordinates: [ 0.091990700000000, 0.166666666666667, 0.818893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 131 coordinates: [ 0.091990700000000, 0.500000000000000, 0.818893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 132 coordinates: [ 0.091990700000000, 0.833333333333333, 0.818893830000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 133 coordinates: [ 0.408009300000000, 0.000000000000000, 0.181106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 134 coordinates: [ 0.408009300000000, 0.333333333333333, 0.181106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 135 coordinates: [ 0.408009300000000, 0.666666666666667, 0.181106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 136 coordinates: [ 0.408009300000000, 0.000000000000000, 0.681106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 137 coordinates: [ 0.408009300000000, 0.333333333333333, 0.681106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 138 coordinates: [ 0.408009300000000, 0.666666666666667, 0.681106170000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 139 coordinates: [ 0.439054670000000, 0.166666666666667, 0.296451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 140 coordinates: [ 0.439054670000000, 0.500000000000000, 0.296451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 141 coordinates: [ 0.439054670000000, 0.833333333333333, 0.296451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 142 coordinates: [ 0.439054670000000, 0.166666666666667, 0.796451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 143 coordinates: [ 0.439054670000000, 0.500000000000000, 0.796451670000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 144 coordinates: [ 0.439054670000000, 0.833333333333333, 0.796451670000000 ] mass: 63.546000 reduced_to: 103born_effective_charge:- # 1 (S) - [ -1.781944330000000, -0.000000000000000, 0.082035030000000 ] - [ 0.000000000000000, -2.135396870000000, 0.000000000000000 ] - 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