# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/078dc6b5-b40e-4ec1-9363-2293b350edba/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 CdSb2Se3Br2 / C2/m (12) / materials id 567556](https://mdr.nims.go.jp/datasets/e38f9fa3-cbea-4d6b-9171-733adc06d816) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.443673345000001, -2.010517120000000, 0.157575625000000 ] # a - [ 10.443673345000001, 2.010517120000000, 0.157575625000000 ] # b - [ -6.117794800000000, 0.000000000000000, 10.376015400000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.351322360000000, 0.351322360000000, 0.551431440000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.648677640000000, 0.648677640000000, 0.448568560000000 ] mass: 112.411000 - symbol: Sb # 3 coordinates: [ 0.048241950000000, 0.048241950000000, 0.781730870000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.951758050000000, 0.951758050000000, 0.218269130000000 ] mass: 121.760000 - symbol: Sb # 5 coordinates: [ 0.706212780000000, 0.706212780000000, 0.096261090000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.293787220000000, 0.293787220000000, 0.903738910000000 ] mass: 121.760000 - symbol: Se # 7 coordinates: [ 0.462677140000000, 0.462677140000000, 0.790172340000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.899138770000000, 0.899138770000000, 0.969727950000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.537322860000000, 0.537322860000000, 0.209827660000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.676841520000000, 0.676841520000000, 0.858979670000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.100861230000000, 0.100861230000000, 0.030272050000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.323158480000000, 0.323158480000000, 0.141020330000000 ] mass: 78.960000 - symbol: Br # 13 coordinates: [ 0.102295900000000, 0.102295900000000, 0.544854470000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.897704100000000, 0.897704100000000, 0.455145530000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.213102390000000, 0.213102390000000, 0.349786890000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.786897610000000, 0.786897610000000, 0.650213110000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.047453721595242, -0.248692236950462, 0.027979153848983 ] # a* - [ 0.047453721595242, 0.248692236950462, 0.027979153848983 ] # b* - [ -0.001441314329380, 0.000000000000000, 0.095526297569928 ] # c*unit_cell: lattice: - [ 20.887346690000001, 0.000000000000000, 0.315151250000000 ] # a - [ 0.000000000000000, 4.021034240000000, 0.000000000000000 ] # b - [ -6.117794800000000, 0.000000000000000, 10.376015400000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.851322360000000, 0.500000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.148677640000000, 0.500000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.351322360000000, 0.000000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.648677640000000, 0.000000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 2 - symbol: Sb # 5 coordinates: [ 0.048241950000000, 0.000000000000000, 0.781730870000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.951758050000000, 0.000000000000000, 0.218269130000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.706212780000000, 0.000000000000000, 0.096261090000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.293787220000000, 0.000000000000000, 0.903738910000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.548241950000000, 0.500000000000000, 0.781730870000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 10 coordinates: [ 0.451758050000000, 0.500000000000000, 0.218269130000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 11 coordinates: [ 0.206212780000000, 0.500000000000000, 0.096261090000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 12 coordinates: [ 0.793787220000000, 0.500000000000000, 0.903738910000000 ] mass: 121.760000 reduced_to: 8 - symbol: Se # 13 coordinates: [ 0.962677140000000, 0.500000000000000, 0.790172340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.399138770000000, 0.500000000000000, 0.969727950000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.037322860000000, 0.500000000000000, 0.209827660000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.176841520000000, 0.500000000000000, 0.858979670000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.600861230000000, 0.500000000000000, 0.030272050000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.823158480000000, 0.500000000000000, 0.141020330000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.462677140000000, 0.000000000000000, 0.790172340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.899138770000000, 0.000000000000000, 0.969727950000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.537322860000000, 0.000000000000000, 0.209827660000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.676841520000000, 0.000000000000000, 0.858979670000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.100861230000000, 0.000000000000000, 0.030272050000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.323158480000000, 0.000000000000000, 0.141020330000000 ] mass: 78.960000 reduced_to: 18 - symbol: Br # 25 coordinates: [ 0.102295900000000, 0.000000000000000, 0.544854470000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.897704100000000, 0.000000000000000, 0.455145530000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.713102390000000, 0.500000000000000, 0.349786890000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.286897610000000, 0.500000000000000, 0.650213110000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.602295900000000, 0.500000000000000, 0.544854470000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 30 coordinates: [ 0.397704100000000, 0.500000000000000, 0.455145530000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 31 coordinates: [ 0.213102390000000, 0.000000000000000, 0.349786890000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 32 coordinates: [ 0.786897610000000, 0.000000000000000, 0.650213110000000 ] mass: 79.904000 reduced_to: 28supercell: lattice: - [ 20.887346690000001, 0.000000000000000, 0.315151250000000 ] # a - [ 0.000000000000000, 16.084136959999999, 0.000000000000000 ] # b - [ -6.117794800000000, 0.000000000000000, 10.376015400000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.851322360000000, 0.125000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.851322360000000, 0.375000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.851322360000000, 0.625000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.851322360000000, 0.875000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.148677640000000, 0.125000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.148677640000000, 0.375000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.148677640000000, 0.625000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.148677640000000, 0.875000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.351322360000000, 0.000000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.351322360000000, 0.250000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.351322360000000, 0.500000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.351322360000000, 0.750000000000000, 0.551431440000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.648677640000000, 0.000000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 14 coordinates: [ 0.648677640000000, 0.250000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 15 coordinates: [ 0.648677640000000, 0.500000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 16 coordinates: [ 0.648677640000000, 0.750000000000000, 0.448568560000000 ] mass: 112.411000 reduced_to: 5 - symbol: Sb # 17 coordinates: [ 0.048241950000000, 0.000000000000000, 0.781730870000000 ] mass: 121.760000 reduced_to: 17 - 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