# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8292f9a-4000-4cff-ad9e-8e6715f00dcf/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 CdGeO3 / R-3 (148) / materials id 8275](https://mdr.nims.go.jp/datasets/a3211bc4-369f-41ce-a1c3-5528c04995e4) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cd # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.299723710000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.299723710000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.299723710000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.033609620000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.033609620000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.033609620000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.033609620000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633057040000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.633057040000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.633057040000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.633057040000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.366942960000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.366942960000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.366942960000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.366942960000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.966390380000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.966390380000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.966390380000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.966390380000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.700276290000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.700276290000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.700276290000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.700276290000000 ] mass: 112.411000 reduced_to: 101born_effective_charge:- # 1 (O) - [ -2.360561720000000, -0.275311500000000, -0.072758810000000 ] - [ -0.251047150000000, -2.025666470000000, 0.455899710000000 ] - [ -0.021772180000000, 0.497075630000000, -2.068720470000000 ]- # 2 (O) - [ -1.881470301262062, -0.025556410623495, 0.431200136174769 ] - [ -0.001292058594548, -2.504757888737937, -0.164938876153353 ] - [ 0.441366212521009, -0.229682555225788, -2.068720470000001 ]- # 3 (O) - 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