# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7a2dab9-bc83-44b6-b26f-c71060e47a46/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 CsYCdSe3 / Cmcm (63) / materials id 11116](https://mdr.nims.go.jp/datasets/e74b65ca-e304-4fd4-9aea-8692442ceea3) ## 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: - 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symbol: Cd # 9 coordinates: [ 0.460249320000000, 0.539750680000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.539750680000000, 0.460249320000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cs # 11 coordinates: [ 0.745249240000000, 0.254750760000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.254750760000000, 0.745249240000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.236963437527357, -0.063234268540574, 0.000000000000000 ] # a* - [ 0.236963437527357, 0.063234268540574, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091176872077546 ] # c*unit_cell: lattice: - [ 4.220060320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.814209970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.967693640000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.437374090000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Se # 11 coordinates: [ 0.000000000000000, 0.620201660000000, 0.044472830000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.620201660000000, 0.455527170000000 ] mass: 78.960000 reduced_to: 6 - symbol: Y # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 14 - symbol: Y # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 14 - symbol: Cd # 17 coordinates: [ 0.500000000000000, 0.039750680000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.460249320000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.539750680000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.960249320000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.254750760000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.245249240000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.500000000000000, 0.754750760000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.000000000000000, 0.745249240000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 22supercell: lattice: - [ 12.660180960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.814209970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.935387280000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.166666666666667, 0.437374090000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.437374090000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.833333333333333, 0.437374090000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.166666666666667, 0.437374090000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.437374090000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.833333333333333, 0.437374090000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.062625910000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.333333333333333, 0.062625910000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.666666666666667, 0.062625910000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.062625910000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 11 coordinates: [ 0.333333333333333, 0.062625910000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - 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symbol: Cd # 120 coordinates: [ 0.833333333333333, 0.960249320000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 103 - symbol: Cs # 121 coordinates: [ 0.000000000000000, 0.254750760000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.333333333333333, 0.254750760000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.666666666666667, 0.254750760000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.000000000000000, 0.254750760000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.333333333333333, 0.254750760000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.666666666666667, 0.254750760000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.166666666666667, 0.245249240000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 127 - 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