# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/348bf8ba-4c1b-41d9-bb47-951f7d801b0f/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 CsNbN2 / Fd-3m (227) / materials id 8978](https://mdr.nims.go.jp/datasets/d93fad04-7517-4900-b9d7-6492776b1184) ## 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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[ -0.112079855282939, 0.112079855282939, 0.112079855282939 ] # a* - [ 0.112079855282939, -0.112079855282939, 0.112079855282939 ] # b* - [ 0.112079855282939, 0.112079855282939, -0.112079855282939 ] # c*unit_cell: lattice: - [ 8.922209949999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.922209949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.922209949999999 ] # c points: - symbol: N # 1 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 1 - 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