# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df49a16e-4cf0-434a-8312-47bb8348a232/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 Li2ZnCl4 / Fd-3m (227) / materials id 22961](https://mdr.nims.go.jp/datasets/00491d04-a9ca-4847-8018-d074dd7b7bfb) ## 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: Cl # 9 coordinates: [ 0.371514100000000, 0.371514100000000, 0.371514100000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.885457700000000, 0.371514100000000, 0.371514100000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.878485900000000, 0.878485900000000, 0.878485900000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.364542300000000, 0.878485900000000, 0.878485900000000 ] mass: 35.453000 - symbol: Zn # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.097746680857256, 0.097746680857256, 0.097746680857256 ] # a* - [ 0.097746680857256, -0.097746680857256, 0.097746680857256 ] # b* - [ 0.097746680857256, 0.097746680857256, -0.097746680857256 ] # c*unit_cell: lattice: - [ 10.230526410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.230526410000000, 0.000000000000000 ] # b - 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