# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be193eb8-3e0b-466a-9408-8879005b39b2/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 / Cmcm (63) / materials id 8459](https://mdr.nims.go.jp/datasets/4a831c49-1ec3-428c-ae31-9bd4b5f196ef) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: S # 9 coordinates: [ 0.357337240000000, 0.642662760000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.642662760000000, 0.357337240000000, 0.750000000000000 ] mass: 32.065000 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.187350696248957, -0.120904909311682, 0.000000000000000 ] # a* - [ 0.187350696248957, 0.120904909311682, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139543287212398 ] # c*unit_cell: lattice: - [ 5.337583580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.270962740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.166235080000000 ] # c points: - symbol: O # 1 coordinates: [ 0.728431620000000, 0.964863340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: S # 20 coordinates: [ 0.000000000000000, 0.357337240000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 22supercell: lattice: - [ 10.675167160000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.270962740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.332470160000000 ] # c points: - symbol: O # 1 coordinates: [ 0.364215810000000, 0.964863340000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.864215810000000, 0.964863340000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Cd # 84 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 88 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 89 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 90 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 93 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 94 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -2.439341260000000, -0.892080680000000, 0.000000000000000 ] - [ -0.895518280000000, -1.378737090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.267153470000000 ]- # 2 (O) - [ -2.439341260000000, -0.892080680000000, 0.000000000000000 ] - [ -0.895518280000000, -1.378737090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.267153470000000 ]- # 3 (O) - [ -2.439341260000000, 0.892080680000000, 0.000000000000000 ] - [ 0.895518280000000, -1.378737090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.267153470000000 ]- # 4 (O) - [ -2.439341260000000, 0.892080680000000, 0.000000000000000 ] - [ 0.895518280000000, -1.378737090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.267153470000000 ]- # 5 (O) - [ -0.941118430000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.748331060000000, 0.784710350000000 ] - [ -0.000000000000000, 0.696671420000000, -1.684827460000000 ]- # 6 (O) - [ -0.941118430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.748331060000000, -0.784710350000000 ] - [ 0.000000000000000, -0.696671420000000, -1.684827460000000 ]- # 7 (O) - [ -0.941118430000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.748331060000000, 0.784710350000000 ] - [ -0.000000000000000, 0.696671420000000, -1.684827460000000 ]- # 8 (O) - [ -0.941118430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.748331060000000, -0.784710350000000 ] - [ 0.000000000000000, -0.696671420000000, -1.684827460000000 ]- # 9 (S) - 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