# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cea1955a-8e69-4390-82b8-cdd02560aaef/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 Al2ZnS4 / Fd-3m (227) / materials id 4842](https://mdr.nims.go.jp/datasets/99035072-cd1d-4d07-b22d-eaa0c332b94f) ## 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: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: S # 9 coordinates: [ 0.365893460000000, 0.365893460000000, 0.365893460000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.902319620000000, 0.365893460000000, 0.365893460000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.884106540000000, 0.884106540000000, 0.884106540000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.347680380000000, 0.884106540000000, 0.884106540000000 ] mass: 32.065000 - symbol: Zn # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.100267222978097, 0.100267222978097, 0.100267222978097 ] # a* - [ 0.100267222978097, -0.100267222978097, 0.100267222978097 ] # b* - [ 0.100267222978097, 0.100267222978097, -0.100267222978097 ] # c*unit_cell: lattice: - [ 9.973348919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.973348919999999, 0.000000000000000 ] # b - 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symbol: Zn # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 55 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 50supercell: lattice: - [ 9.973348919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.973348919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.973348919999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 4 - 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