# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80e27bd8-9f75-4a95-b9c9-6fb99de9b9db/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 CdGeP2 / I-42d (122) / materials id 3668](https://mdr.nims.go.jp/datasets/710f63f3-b259-4653-a7a2-f31a1ba7fe89) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ -0.000000000000000, 0.174920232044912, 0.092545255094781 ] # a* - [ 0.174920232044912, 0.000000000000000, 0.092545255094781 ] # b* - [ 0.174920232044912, 0.174920232044912, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.716891570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.716891570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.805524269999999 ] # c points: - symbol: P # 1 coordinates: [ 0.250000000000000, 0.219203300000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.219203300000000, 0.750000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.750000000000000, 0.780796700000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.780796700000000, 0.250000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.750000000000000, 0.719203300000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: Cd # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 105 - 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