# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab031e5e-9bd7-42bd-8a44-aae17ec7235b/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 NbBr2O / C2 (5) / materials id 550070](https://mdr.nims.go.jp/datasets/9f462e62-e972-4551-845e-34c6b10e60e5) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.069337944456954, -0.256385356132989, 0.018422554440883 ] # a* - [ 0.069337944456954, 0.256385356132989, 0.018422554440883 ] # b* - [ 0.001147584599602, 0.000000000000000, 0.148269999711079 ] # c*unit_cell: lattice: - [ 14.451836699999999, 0.000000000000000, -0.111854760000000 ] # a - [ 0.000000000000000, 3.900378770000000, 0.000000000000000 ] # b - [ -1.795641390000000, 0.000000000000000, 6.758350660000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.126958210000000, 0.051105380000000, 0.569103360000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.149906030000000, 0.044939590000000, 0.082270860000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.350093970000000, 0.544939590000000, 0.917729140000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.373041790000000, 0.551105380000000, 0.430896640000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.626958210000000, 0.551105380000000, 0.569103360000000 ] mass: 79.904000 reduced_to: 1 - 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