# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5603e1b-733d-486b-ac67-20a63a9eddf2/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 CuBr / P4/nmm (129) / materials id 22917](https://mdr.nims.go.jp/datasets/039e651e-3714-476b-b1ab-6316bd6013d8) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.766260850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.766260850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.891052390000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.273489610000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.726510390000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.265515332003624, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.265515332003624, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169748957197782 ] # c*unit_cell: lattice: - [ 3.766260850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.766260850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.891052390000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.273489610000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.726510390000000 ] mass: 79.904000 reduced_to: 4supercell: lattice: - [ 15.065043400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.065043400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.782104779999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.875000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.375000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.625000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.875000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.125000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.375000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.125000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - 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