# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76d5a82a-fcdc-481a-a415-2e76f2b97e18/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 Ba(CuS)2 / I4/mmm (139) / materials id 4255](https://mdr.nims.go.jp/datasets/114b07ca-6de5-41a7-a5bf-4959b591d3bc) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.924494175000000, 1.924494175000000, 6.202795325000000 ] # a - [ 1.924494175000000, -1.924494175000000, 6.202795325000000 ] # b - [ 1.924494175000000, 1.924494175000000, -6.202795325000000 ] # c points: - symbol: S # 1 coordinates: [ 0.639501480000000, 0.639501480000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.360498520000000, 0.360498520000000, 0.000000000000000 ] mass: 32.065000 - symbol: Cu # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.259808528648833, 0.080608818089609 ] # a* - [ 0.259808528648833, 0.000000000000000, 0.080608818089609 ] # b* - [ 0.259808528648833, 0.259808528648833, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.848988350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.848988350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.405590650000001 ] # c points: - symbol: S # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.139501480000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360498520000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.639501480000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.860498520000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9supercell: lattice: - [ 11.546965050000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.546965050000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.405590650000001 ] # c points: - symbol: S # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.139501480000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.139501480000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.139501480000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.139501480000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.139501480000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Cu # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Ba # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - 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