# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc410309-bd25-4eae-8aaa-ac12415edf70/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 CdCO3 / R-3c (167) / materials id 4385](https://mdr.nims.go.jp/datasets/c99a7a18-ce25-402e-82a1-08eb2b2c7749) ## 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-3c" number: 167 Hall_symbol: "-R 3 2\"c"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 # 9 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.201598204034176, 0.116392777354226, 0.061829274484659 ] # a* - [ -0.201598204034176, 0.116392776884935, 0.061829274484659 ] # b* - [ -0.000000000000000, -0.232785554239161, 0.061829274484659 ] # c*unit_cell: lattice: - [ 4.960361650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.480180830000000, 4.295799210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.173568400000001 ] # c points: - symbol: C # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 12.010700 reduced_to: 1 - 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symbol: O # 89 coordinates: [ 0.166666665000000, 0.463792280000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.666666665000000, 0.463792280000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 91 coordinates: [ 0.166666665000000, 0.963792280000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 92 coordinates: [ 0.666666665000000, 0.963792280000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 93 coordinates: [ 0.130458950000000, 0.130458950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.630458950000000, 0.130458950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 95 coordinates: [ 0.130458950000000, 0.630458950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 96 coordinates: [ 0.630458950000000, 0.630458950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: Cd # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 97 - 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