# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c62e6895-2caa-4f1d-aa4a-34a71d29fe5a/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 ScCuS2 / P3m1 (156) / materials id 6980](https://mdr.nims.go.jp/datasets/f2139436-ea2a-4e91-af89-b859093e9649) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.699538220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.849769100000000, 3.203894070000000, 0.000000000000000 ] # b - 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symbol: S # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.223526170000000 ] mass: 32.065000 reduced_to: 2 - symbol: Sc # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.995399160000000 ] mass: 44.955912 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.603468440000000 ] mass: 63.546000 reduced_to: 4supercell: lattice: - [ 14.798152880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.399076400000000, 12.815576280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.806493720000001 ] # c points: - symbol: S # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.367403120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.367403120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.367403120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.367403120000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Sc # 95 coordinates: [ 0.500000000000000, 0.750000000000000, 0.997699580000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.997699580000000 ] mass: 44.955912 reduced_to: 65 - symbol: Cu # 97 coordinates: [ 0.083333332500000, 0.166666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.333333332500000, 0.166666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.583333332500000, 0.166666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.833333332500000, 0.166666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.083333332500000, 0.416666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.333333332500000, 0.416666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.583333332500000, 0.416666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.833333332500000, 0.416666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.083333332500000, 0.666666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 106 coordinates: [ 0.333333332500000, 0.666666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 107 coordinates: [ 0.583333332500000, 0.666666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 108 coordinates: [ 0.833333332500000, 0.666666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 109 coordinates: [ 0.083333332500000, 0.916666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 110 coordinates: [ 0.333333332500000, 0.916666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 111 coordinates: [ 0.583333332500000, 0.916666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 112 coordinates: [ 0.833333332500000, 0.916666667500000, 0.301734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.801734220000000 ] mass: 63.546000 reduced_to: 97born_effective_charge:- # 1 (S) - [ -2.809334350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.809334360000000, 0.000000000000000 ] - 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