# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43e9da68-527e-4d26-8564-9c26d1eaec28/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 CsSm2CuSe4 / Cmcm (63) / materials id 16445](https://mdr.nims.go.jp/datasets/9a17ebb4-3c04-4caa-bfeb-f743dbe06aa0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.078979550000000, -7.297046925000000, 0.000000000000000 ] # a - [ 2.078979550000000, 7.297046925000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.422515430000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.165297800000000, 0.834702200000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.834702200000000, 0.165297800000000, 0.250000000000000 ] mass: 63.546000 - symbol: Se # 3 coordinates: [ 0.422553970000000, 0.577446030000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.577446030000000, 0.422553970000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.740802200000000, 0.259197800000000, 0.109709950000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.259197800000000, 0.740802200000000, 0.890290050000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.740802200000000, 0.259197800000000, 0.390290050000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.259197800000000, 0.740802200000000, 0.609709950000000 ] mass: 78.960000 - symbol: Cs # 11 coordinates: [ 0.893162340000000, 0.106837660000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.106837660000000, 0.893162340000000, 0.250000000000000 ] mass: 132.905452 - symbol: Sm # 13 coordinates: [ 0.366234560000000, 0.633765440000000, 0.061326040000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.633765440000000, 0.366234560000000, 0.938673960000000 ] mass: 150.360000 - symbol: Sm # 15 coordinates: [ 0.366234560000000, 0.633765440000000, 0.438673960000000 ] mass: 150.360000 - symbol: Sm # 16 coordinates: [ 0.633765440000000, 0.366234560000000, 0.561326040000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.240502606194467, -0.068520869488584, 0.000000000000000 ] # a* - [ 0.240502606194467, 0.068520869488584, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069336032598025 ] # c*unit_cell: lattice: - [ 4.157959100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.594093850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.422515430000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.834702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.665297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.334702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.165297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.577446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.922553970000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.759197800000000, 0.109709950000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.740802200000000, 0.890290050000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.759197800000000, 0.390290050000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.740802200000000, 0.609709950000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.077446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.422553970000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.259197800000000, 0.109709950000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 16 coordinates: [ 0.500000000000000, 0.240802200000000, 0.890290050000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.259197800000000, 0.390290050000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.240802200000000, 0.609709950000000 ] mass: 78.960000 reduced_to: 12 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.606837660000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.893162340000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.106837660000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.393162340000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 22 - symbol: Sm # 25 coordinates: [ 0.000000000000000, 0.633765440000000, 0.061326040000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 26 coordinates: [ 0.500000000000000, 0.866234560000000, 0.938673960000000 ] mass: 150.360000 reduced_to: 26 - symbol: Sm # 27 coordinates: [ 0.000000000000000, 0.633765440000000, 0.438673960000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 28 coordinates: [ 0.500000000000000, 0.866234560000000, 0.561326040000000 ] mass: 150.360000 reduced_to: 28 - symbol: Sm # 29 coordinates: [ 0.500000000000000, 0.133765440000000, 0.061326040000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 30 coordinates: [ 0.000000000000000, 0.366234560000000, 0.938673960000000 ] mass: 150.360000 reduced_to: 26 - symbol: Sm # 31 coordinates: [ 0.500000000000000, 0.133765440000000, 0.438673960000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 32 coordinates: [ 0.000000000000000, 0.366234560000000, 0.561326040000000 ] mass: 150.360000 reduced_to: 28supercell: lattice: - [ 16.631836400000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.594093850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.422515430000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.834702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.250000000000000, 0.834702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.834702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.834702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.125000000000000, 0.665297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.375000000000000, 0.665297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.625000000000000, 0.665297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.875000000000000, 0.665297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.125000000000000, 0.334702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.375000000000000, 0.334702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.625000000000000, 0.334702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.875000000000000, 0.334702200000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.165297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 14 coordinates: [ 0.250000000000000, 0.165297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.165297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.165297800000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.577446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.250000000000000, 0.577446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.500000000000000, 0.577446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.750000000000000, 0.577446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.125000000000000, 0.922553970000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.375000000000000, 0.922553970000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.625000000000000, 0.922553970000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.875000000000000, 0.922553970000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.125000000000000, 0.759197800000000, 0.109709950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.375000000000000, 0.759197800000000, 0.109709950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.625000000000000, 0.759197800000000, 0.109709950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.875000000000000, 0.759197800000000, 0.109709950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.740802200000000, 0.890290050000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.250000000000000, 0.740802200000000, 0.890290050000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.740802200000000, 0.890290050000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.750000000000000, 0.740802200000000, 0.890290050000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.125000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.375000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.625000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.875000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.125000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.375000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.625000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.875000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.125000000000000, 0.759197800000000, 0.390290050000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.375000000000000, 0.759197800000000, 0.390290050000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.625000000000000, 0.759197800000000, 0.390290050000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.875000000000000, 0.759197800000000, 0.390290050000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.000000000000000, 0.740802200000000, 0.609709950000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.250000000000000, 0.740802200000000, 0.609709950000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.740802200000000, 0.609709950000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.750000000000000, 0.740802200000000, 0.609709950000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.125000000000000, 0.077446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 50 coordinates: [ 0.375000000000000, 0.077446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 51 coordinates: [ 0.625000000000000, 0.077446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 52 coordinates: [ 0.875000000000000, 0.077446030000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - 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symbol: Se # 80 coordinates: [ 0.875000000000000, 0.240802200000000, 0.609709950000000 ] mass: 78.960000 reduced_to: 45 - symbol: Cs # 81 coordinates: [ 0.125000000000000, 0.606837660000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.375000000000000, 0.606837660000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.625000000000000, 0.606837660000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.875000000000000, 0.606837660000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.893162340000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.250000000000000, 0.893162340000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.500000000000000, 0.893162340000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.750000000000000, 0.893162340000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 85 - 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