# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c11e9170-364c-446d-b94d-5cdc732931f6/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 CdP2 / Pna2_1 (33) / materials id 402](https://mdr.nims.go.jp/datasets/36a398ce-e036-4eda-9c3e-8648618cfc1d) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.862531629999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.384666790000000, 0.000000000000000 ] # b - 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symbol: Cd # 10 coordinates: [ 0.652575520000000, 0.600798700000000, 0.747391710000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.847424480000000, 0.100798700000000, 0.247391710000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.152575520000000, 0.899201300000000, 0.747391710000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.101393844655279, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185712512769987, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194218588834380 ] # c*unit_cell: lattice: - [ 9.862531629999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.384666790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.148837740000000 ] # c points: - symbol: P # 1 coordinates: [ 0.506497170000000, 0.228786900000000, 0.597548470000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.493502830000000, 0.771213100000000, 0.097548470000000 ] mass: 30.973762 reduced_to: 2 - 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symbol: Cd # 123 coordinates: [ 0.423712240000000, 0.550399350000000, 0.082463903333333 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 124 coordinates: [ 0.923712240000000, 0.550399350000000, 0.082463903333333 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 125 coordinates: [ 0.423712240000000, 0.050399350000000, 0.415797236666667 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 126 coordinates: [ 0.923712240000000, 0.050399350000000, 0.415797236666667 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 127 coordinates: [ 0.423712240000000, 0.550399350000000, 0.415797236666667 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 128 coordinates: [ 0.923712240000000, 0.550399350000000, 0.415797236666667 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 129 coordinates: [ 0.423712240000000, 0.050399350000000, 0.749130570000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 130 coordinates: [ 0.923712240000000, 0.050399350000000, 0.749130570000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 131 coordinates: [ 0.423712240000000, 0.550399350000000, 0.749130570000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 132 coordinates: [ 0.923712240000000, 0.550399350000000, 0.749130570000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 133 coordinates: [ 0.076287760000000, 0.449600650000000, 0.249130570000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 134 coordinates: [ 0.576287760000000, 0.449600650000000, 0.249130570000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 135 coordinates: [ 0.076287760000000, 0.949600650000000, 0.249130570000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 136 coordinates: [ 0.576287760000000, 0.949600650000000, 0.249130570000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 137 coordinates: [ 0.076287760000000, 0.449600650000000, 0.582463903333333 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 138 coordinates: [ 0.576287760000000, 0.449600650000000, 0.582463903333333 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 139 coordinates: [ 0.076287760000000, 0.949600650000000, 0.582463903333333 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 140 coordinates: [ 0.576287760000000, 0.949600650000000, 0.582463903333333 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 141 coordinates: [ 0.076287760000000, 0.449600650000000, 0.915797236666667 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 142 coordinates: [ 0.576287760000000, 0.449600650000000, 0.915797236666667 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 143 coordinates: [ 0.076287760000000, 0.949600650000000, 0.915797236666667 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 144 coordinates: [ 0.576287760000000, 0.949600650000000, 0.915797236666667 ] mass: 112.411000 reduced_to: 133born_effective_charge:- # 1 (P) - [ -0.909993380000000, -0.412070210000000, -0.367926850000000 ] - [ 0.097582360000000, -1.261515270000000, 0.351775970000000 ] - [ -0.448816400000000, -0.052066320000000, -0.772038500000000 ]- # 2 (P) - [ -0.909993380000000, -0.412070210000000, 0.367926850000000 ] - [ 0.097582360000000, -1.261515270000000, -0.351775970000000 ] - [ 0.448816400000000, 0.052066320000000, -0.772038500000000 ]- # 3 (P) - [ -0.909993380000000, 0.412070210000000, -0.367926850000000 ] - [ -0.097582360000000, -1.261515270000000, -0.351775970000000 ] - [ -0.448816400000000, 0.052066320000000, -0.772038500000000 ]- # 4 (P) - [ -0.909993380000000, 0.412070210000000, 0.367926850000000 ] - [ -0.097582360000000, -1.261515270000000, 0.351775970000000 ] - [ 0.448816400000000, -0.052066320000000, -0.772038500000000 ]- # 5 (P) - [ -0.996767700000000, -0.177628870000000, -0.125027040000000 ] - [ 0.242580300000000, -0.665668100000000, -0.567395510000000 ] - [ 0.264973120000000, -0.552944590000000, -0.571935520000000 ]- # 6 (P) - [ -0.996767700000000, -0.177628870000000, 0.125027040000000 ] - [ 0.242580300000000, -0.665668100000000, 0.567395510000000 ] - [ -0.264973120000000, 0.552944590000000, -0.571935520000000 ]- # 7 (P) - [ -0.996767700000000, 0.177628870000000, -0.125027040000000 ] - [ -0.242580300000000, -0.665668100000000, 0.567395510000000 ] - [ 0.264973120000000, 0.552944590000000, -0.571935520000000 ]- # 8 (P) - [ -0.996767700000000, 0.177628870000000, 0.125027040000000 ] - [ -0.242580300000000, -0.665668100000000, -0.567395510000000 ] - [ -0.264973120000000, -0.552944590000000, -0.571935520000000 ]- # 9 (Cd) - [ 1.906761090000000, -0.073665570000000, -0.387354180000000 ] - [ -0.163844710000000, 1.927183380000000, -0.114096140000000 ] - [ -0.158756310000000, 0.099228630000000, 1.343974020000000 ]- # 10 (Cd) - [ 1.906761090000000, -0.073665570000000, 0.387354180000000 ] - [ -0.163844710000000, 1.927183380000000, 0.114096140000000 ] - [ 0.158756310000000, -0.099228630000000, 1.343974020000000 ]- # 11 (Cd) - [ 1.906761090000000, 0.073665570000000, -0.387354180000000 ] - [ 0.163844710000000, 1.927183380000000, 0.114096140000000 ] - [ -0.158756310000000, -0.099228630000000, 1.343974020000000 ]- # 12 (Cd) - [ 1.906761090000000, 0.073665570000000, 0.387354180000000 ] - 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