# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc1e2d1d-99b0-4005-809e-f31e20fbeafe/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 ZnCdS2 / P-4m2 (115) / materials id 971712](https://mdr.nims.go.jp/datasets/73035ffd-c29a-44f9-a974-a2e1f62f6cf9) ## 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: "P-4m2" number: 115 Hall_symbol: "P -4 -2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.930068630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.930068630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.645171830000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.775946950000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.224053050000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.254448482748252, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.254448482748252, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177142526412699 ] # c*unit_cell: lattice: - [ 3.930068630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.930068630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.645171830000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.775946950000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.224053050000000 ] mass: 32.065000 reduced_to: 4supercell: lattice: - [ 11.790205889999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.790205889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.935515490000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Cd # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.166666666666667 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.166666666666667 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.166666666666667 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.166666666666667 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166666666666667 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.166666666666667 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.833333333333333 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.833333333333333 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833333333333333 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.833333333333333 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.833333333333333 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.833333333333333 ] mass: 112.411000 reduced_to: 28 - symbol: S # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.258648983333333 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.258648983333333 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.258648983333333 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.258648983333333 ] mass: 32.065000 reduced_to: 55 - 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symbol: S # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.408017683333333 ] mass: 32.065000 reduced_to: 82 - symbol: S # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.408017683333333 ] mass: 32.065000 reduced_to: 82 - symbol: S # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.408017683333333 ] mass: 32.065000 reduced_to: 82 - symbol: S # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.408017683333333 ] mass: 32.065000 reduced_to: 82 - symbol: S # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.408017683333333 ] mass: 32.065000 reduced_to: 82 - symbol: S # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.741351016666667 ] mass: 32.065000 reduced_to: 82 - symbol: S # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.741351016666667 ] mass: 32.065000 reduced_to: 82 - symbol: S # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.741351016666667 ] mass: 32.065000 reduced_to: 82 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.741351016666667 ] mass: 32.065000 reduced_to: 82 - symbol: S # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.741351016666667 ] mass: 32.065000 reduced_to: 82 - symbol: S # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.741351016666667 ] mass: 32.065000 reduced_to: 82 - symbol: S # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.741351016666667 ] mass: 32.065000 reduced_to: 82 - symbol: S # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.741351016666667 ] mass: 32.065000 reduced_to: 82 - symbol: S # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.741351016666667 ] mass: 32.065000 reduced_to: 82born_effective_charge:- # 1 (Zn) - [ 2.194502010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.194502010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.851576300000000 ]- # 2 (Cd) - [ 2.160211290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.160211290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.314235260000000 ]- # 3 (S) - 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