# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce2e24e4-20ee-4584-a520-b6cc7235d05b/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 Cd4GeSe6 / Cc (9) / materials id 18163](https://mdr.nims.go.jp/datasets/00317336-810f-4a07-8a10-8193d84eda39) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.396598035000000, -3.706074775000000, 0.001911900000000 ] # a - [ 6.396598035000000, 3.706074775000000, 0.001911900000000 ] # b - [ -4.355852960000000, 0.000000000000000, 12.050576910000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.194855310000000, 0.656789350000000, 0.556825090000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.656789350000000, 0.194855310000000, 0.056825090000000 ] mass: 72.640000 - symbol: Se # 3 coordinates: [ 0.929770030000000, 0.434656750000000, 0.807167770000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.434656750000000, 0.929770030000000, 0.307167770000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.989689590000000, 0.475258050000000, 0.508294440000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.475258050000000, 0.989689590000000, 0.008294440000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.081226230000000, 0.534005950000000, 0.187069530000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.534005950000000, 0.081226230000000, 0.687069530000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.792713420000000, 0.219017700000000, 0.247812360000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.219017700000000, 0.792713420000000, 0.747812360000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.489449980000000, 0.527525020000000, 0.005874500000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.527525020000000, 0.489449980000000, 0.505874500000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.951522020000000, 0.979161660000000, 0.966495440000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.979161660000000, 0.951522020000000, 0.466495440000000 ] mass: 78.960000 - symbol: Cd # 15 coordinates: [ 0.282728920000000, 0.064870000000000, 0.492765440000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.064870000000000, 0.282728920000000, 0.992765440000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.809244010000000, 0.596250410000000, 0.309074770000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.596250410000000, 0.809244010000000, 0.809074770000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.439463400000000, 0.285409480000000, 0.301882210000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.285409480000000, 0.439463400000000, 0.801882210000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.192392330000000, 0.792000430000000, 0.141738430000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.792000430000000, 0.192392330000000, 0.641738430000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.078158105837587, -0.134913629744559, 0.028251362503494 ] # a* - [ 0.078158105837587, 0.134913629744559, 0.028251362503494 ] # b* - [ -0.000024800552483, -0.000000000000000, 0.082974614402926 ] # c*unit_cell: lattice: - [ 12.793196070000000, 0.000000000000000, 0.003823800000000 ] # a - [ 0.000000000000000, 7.412149550000000, 0.000000000000000 ] # b - [ -4.355852960000000, 0.000000000000000, 12.050576910000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.925822330000000, 0.730967020000000, 0.556825090000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.425822330000000, 0.769032980000000, 0.056825090000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.425822330000000, 0.230967020000000, 0.556825090000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.925822330000000, 0.269032980000000, 0.056825090000000 ] mass: 72.640000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.682213390000000, 0.752443360000000, 0.807167770000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.682213390000000, 0.247556640000000, 0.307167770000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.732473820000000, 0.742784230000000, 0.508294440000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.732473820000000, 0.257215770000000, 0.008294440000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.807616090000000, 0.726389860000000, 0.187069530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.807616090000000, 0.273610140000000, 0.687069530000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.505865560000000, 0.713152140000000, 0.247812360000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.005865560000000, 0.786847860000000, 0.747812360000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.508487500000000, 0.019037520000000, 0.005874500000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.508487500000000, 0.980962480000000, 0.505874500000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.465341840000000, 0.513819820000000, 0.966495440000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.965341840000000, 0.986180180000000, 0.466495440000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.182213390000000, 0.252443360000000, 0.807167770000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 18 coordinates: [ 0.182213390000000, 0.747556640000000, 0.307167770000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 19 coordinates: [ 0.232473820000000, 0.242784230000000, 0.508294440000000 ] mass: 78.960000 reduced_to: 7 - 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symbol: Cd # 29 coordinates: [ 0.673799460000000, 0.391070540000000, 0.492765440000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.673799460000000, 0.608929460000000, 0.992765440000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.702747210000000, 0.893503200000000, 0.309074770000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.202747210000000, 0.606496800000000, 0.809074770000000 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 33 coordinates: [ 0.362436440000000, 0.922973040000000, 0.301882210000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.862436440000000, 0.577026960000000, 0.801882210000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.492196380000000, 0.299804050000000, 0.141738430000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 36 coordinates: [ 0.492196380000000, 0.700195950000000, 0.641738430000000 ] mass: 112.411000 reduced_to: 36 - symbol: Cd # 37 coordinates: [ 0.173799460000000, 0.891070540000000, 0.492765440000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 38 coordinates: [ 0.173799460000000, 0.108929460000000, 0.992765440000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 39 coordinates: [ 0.202747210000000, 0.393503200000000, 0.309074770000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 40 coordinates: [ 0.702747210000000, 0.106496800000000, 0.809074770000000 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 41 coordinates: [ 0.862436440000000, 0.422973040000000, 0.301882210000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 42 coordinates: [ 0.362436440000000, 0.077026960000000, 0.801882210000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 43 coordinates: [ 0.992196380000000, 0.799804050000000, 0.141738430000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 44 coordinates: [ 0.992196380000000, 0.200195950000000, 0.641738430000000 ] mass: 112.411000 reduced_to: 36supercell: lattice: - [ 12.793196070000000, 0.000000000000000, 0.003823800000000 ] # a - [ 0.000000000000000, 14.824299099999999, 0.000000000000000 ] # b - [ -4.355852960000000, 0.000000000000000, 12.050576910000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.925822330000000, 0.365483510000000, 0.556825090000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.925822330000000, 0.865483510000000, 0.556825090000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.425822330000000, 0.384516490000000, 0.056825090000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.425822330000000, 0.884516490000000, 0.056825090000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 5 coordinates: [ 0.425822330000000, 0.115483510000000, 0.556825090000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.425822330000000, 0.615483510000000, 0.556825090000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 7 coordinates: [ 0.925822330000000, 0.134516490000000, 0.056825090000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 8 coordinates: [ 0.925822330000000, 0.634516490000000, 0.056825090000000 ] mass: 72.640000 reduced_to: 3 - 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symbol: Cd # 63 coordinates: [ 0.202747210000000, 0.303248400000000, 0.809074770000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 64 coordinates: [ 0.202747210000000, 0.803248400000000, 0.809074770000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 65 coordinates: [ 0.362436440000000, 0.461486520000000, 0.301882210000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.362436440000000, 0.961486520000000, 0.301882210000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.862436440000000, 0.288513480000000, 0.801882210000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 68 coordinates: [ 0.862436440000000, 0.788513480000000, 0.801882210000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 69 coordinates: [ 0.492196380000000, 0.149902025000000, 0.141738430000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.492196380000000, 0.649902025000000, 0.141738430000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.492196380000000, 0.350097975000000, 0.641738430000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 72 coordinates: [ 0.492196380000000, 0.850097975000000, 0.641738430000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 73 coordinates: [ 0.173799460000000, 0.445535270000000, 0.492765440000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 74 coordinates: [ 0.173799460000000, 0.945535270000000, 0.492765440000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 75 coordinates: [ 0.173799460000000, 0.054464730000000, 0.992765440000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 76 coordinates: [ 0.173799460000000, 0.554464730000000, 0.992765440000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 77 coordinates: [ 0.202747210000000, 0.196751600000000, 0.309074770000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 78 coordinates: [ 0.202747210000000, 0.696751600000000, 0.309074770000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 79 coordinates: [ 0.702747210000000, 0.053248400000000, 0.809074770000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 80 coordinates: [ 0.702747210000000, 0.553248400000000, 0.809074770000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 81 coordinates: [ 0.862436440000000, 0.211486520000000, 0.301882210000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 82 coordinates: [ 0.862436440000000, 0.711486520000000, 0.301882210000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 83 coordinates: [ 0.362436440000000, 0.038513480000000, 0.801882210000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 84 coordinates: [ 0.362436440000000, 0.538513480000000, 0.801882210000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 85 coordinates: [ 0.992196380000000, 0.399902025000000, 0.141738430000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 86 coordinates: [ 0.992196380000000, 0.899902025000000, 0.141738430000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 87 coordinates: [ 0.992196380000000, 0.100097975000000, 0.641738430000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 88 coordinates: [ 0.992196380000000, 0.600097975000000, 0.641738430000000 ] mass: 112.411000 reduced_to: 71displacements:- atom: 1 displacement: [ 0.0099999995533141, 0.0000000000000000, 0.0000029889324046 ] forces: - 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