# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58947efc-66bc-4ef4-9c5d-d42cc402612a/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 CsDyCdSe3 / Cmcm (63) / materials id 11122](https://mdr.nims.go.jp/datasets/6b4c1de5-42fb-4f2d-812c-532a48182d0c) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.108083410000000, -7.912009220000000, 0.000000000000000 ] # a - [ 2.108083410000000, 7.912009220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.950128520000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.062552150000000, 0.937447850000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.937447850000000, 0.062552150000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.620122690000000, 0.379877310000000, 0.544237380000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.620122690000000, 0.379877310000000, 0.955762620000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.379877310000000, 0.620122690000000, 0.044237380000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.379877310000000, 0.620122690000000, 0.455762620000000 ] mass: 78.960000 - symbol: Cd # 7 coordinates: [ 0.539800160000000, 0.460199840000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.460199840000000, 0.539800160000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cs # 9 coordinates: [ 0.745252660000000, 0.254747340000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.254747340000000, 0.745252660000000, 0.750000000000000 ] mass: 132.905452 - symbol: Dy # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 - symbol: Dy # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.237182265952181, -0.063195072970352, 0.000000000000000 ] # a* - [ 0.237182265952181, 0.063195072970352, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091323129054927 ] # c*unit_cell: lattice: - [ 4.216166820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.824018440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.950128520000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.437447850000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.062552150000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.379877310000000, 0.544237380000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.379877310000000, 0.955762620000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.120122690000000, 0.044237380000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.120122690000000, 0.455762620000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.937447850000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.562552150000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.879877310000000, 0.544237380000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.879877310000000, 0.955762620000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.620122690000000, 0.044237380000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.620122690000000, 0.455762620000000 ] mass: 78.960000 reduced_to: 6 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.460199840000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.039800160000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.960199840000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.539800160000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.254747340000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.245252660000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.500000000000000, 0.754747340000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.000000000000000, 0.745252660000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Dy # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 22supercell: lattice: - [ 12.648500459999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.824018440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.900257040000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.166666666666667, 0.437447850000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.437447850000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Cd # 93 coordinates: [ 0.666666666666667, 0.539800160000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 94 coordinates: [ 0.000000000000000, 0.539800160000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 95 coordinates: [ 0.333333333333333, 0.539800160000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 96 coordinates: [ 0.666666666666667, 0.539800160000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.254747340000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.333333333333333, 0.254747340000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.666666666666667, 0.254747340000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.254747340000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.254747340000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.254747340000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666666666667, 0.245252660000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.500000000000000, 0.245252660000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 105 coordinates: [ 0.833333333333333, 0.245252660000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 106 coordinates: [ 0.166666666666667, 0.245252660000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 107 coordinates: [ 0.500000000000000, 0.245252660000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 108 coordinates: [ 0.833333333333333, 0.245252660000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 109 coordinates: [ 0.166666666666667, 0.754747340000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.754747340000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - 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