# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49f3558f-349e-4d73-981e-015e75ffb47b/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 CdSO4 / Pmn2_1 (31) / materials id 5679](https://mdr.nims.go.jp/datasets/ca91794e-64e7-4bf0-aab9-136d53e7a6e2) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.542817150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.725587240000000, 0.000000000000000 ] # b - 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symbol: Cd # 132 coordinates: [ 0.750000000000000, 0.954901376666667, 0.878486275000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 133 coordinates: [ 0.000000000000000, 0.045098623333333, 0.128486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 134 coordinates: [ 0.500000000000000, 0.045098623333333, 0.128486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 135 coordinates: [ 0.000000000000000, 0.378431956666667, 0.128486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 136 coordinates: [ 0.500000000000000, 0.378431956666667, 0.128486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 137 coordinates: [ 0.000000000000000, 0.711765290000000, 0.128486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 138 coordinates: [ 0.500000000000000, 0.711765290000000, 0.128486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 139 coordinates: [ 0.000000000000000, 0.045098623333333, 0.628486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 140 coordinates: [ 0.500000000000000, 0.045098623333333, 0.628486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 141 coordinates: [ 0.000000000000000, 0.378431956666667, 0.628486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 142 coordinates: [ 0.500000000000000, 0.378431956666667, 0.628486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 143 coordinates: [ 0.000000000000000, 0.711765290000000, 0.628486275000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 144 coordinates: [ 0.500000000000000, 0.711765290000000, 0.628486275000000 ] mass: 112.411000 reduced_to: 133born_effective_charge:- # 1 (O) - [ -2.294946310000000, 0.563104150000000, -0.318040290000000 ] - [ 0.404587000000000, -1.300145770000000, 0.345689760000000 ] - [ -0.217809310000000, 0.277267480000000, -1.237570940000000 ]- # 2 (O) - [ -2.294946310000000, 0.563104150000000, 0.318040290000000 ] - [ 0.404587000000000, -1.300145770000000, -0.345689760000000 ] - [ 0.217809310000000, -0.277267480000000, -1.237570940000000 ]- # 3 (O) - 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