# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe51bd30-64fd-4ee2-9672-2355ddc9ec46/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 Na3MgC2BrO6 / Fd-3m (227) / materials id 646116](https://mdr.nims.go.jp/datasets/9bd68d82-44c9-4b75-94f9-3c66dba6333f) ## 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: Na # 9 coordinates: [ 0.740605730000000, 0.259394270000000, 0.740605730000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.509394270000000, 0.990605730000000, 0.990605730000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.990605730000000, 0.509394270000000, 0.509394270000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.259394270000000, 0.740605730000000, 0.740605730000000 ] mass: 22.989769 - symbol: Mg # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 - symbol: Mg # 15 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 24.305000 - symbol: Mg # 16 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 24.305000 - symbol: C # 17 coordinates: [ 0.341982530000000, 0.341982530000000, 0.341982530000000 ] mass: 12.010700 - symbol: C # 18 coordinates: [ 0.341982530000000, 0.341982530000000, 0.974052410000000 ] mass: 12.010700 - 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