# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0097d10-fa2d-4cfe-a059-82f59ca38ffd/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 KZrCuS3 / Cmcm (63) / materials id 9317](https://mdr.nims.go.jp/datasets/ba93d72a-8fa5-47e8-a871-645dbc0c422d) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Cu # 9 coordinates: [ 0.967657750000000, 0.032342250000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.032342250000000, 0.967657750000000, 0.750000000000000 ] mass: 63.546000 - symbol: Zr # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.269346898871382, -0.071134556959916, 0.000000000000000 ] # a* - [ 0.269346898871382, 0.071134556959916, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103289355500802 ] # c*unit_cell: lattice: - [ 3.712684290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.057865019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.681539740000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.435111230000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Cu # 111 coordinates: [ 0.833333333333333, 0.532342250000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 112 coordinates: [ 0.166666666666667, 0.532342250000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 113 coordinates: [ 0.500000000000000, 0.532342250000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 114 coordinates: [ 0.833333333333333, 0.532342250000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 115 coordinates: [ 0.000000000000000, 0.967657750000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 116 coordinates: [ 0.333333333333333, 0.967657750000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 117 coordinates: [ 0.666666666666667, 0.967657750000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 118 coordinates: [ 0.000000000000000, 0.967657750000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 119 coordinates: [ 0.333333333333333, 0.967657750000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 103 - 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