# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87277472-dfe3-4a4b-997c-71dbd8378870/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 Bi20(PtBr12)3 / C2/m (12) / materials id 568819](https://mdr.nims.go.jp/datasets/7c392408-e280-498b-8858-45332596bf36) ## 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: "C2/m" number: 12 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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Br # 59 coordinates: [ 0.944508510000000, 0.393500990000000, 0.334084040000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.061219718479536, -0.067143260180827, 0.024058518985241 ] # a* - [ 0.061219718479536, 0.067143260180827, 0.024058518985241 ] # b* - [ -0.001039153175952, 0.000000000000000, 0.060453485134749 ] # c*unit_cell: lattice: - [ 16.225003780000002, 0.000000000000000, 0.278896480000000 ] # a - [ 0.000000000000000, 14.893527620000000, 0.000000000000000 ] # b - [ -6.457023290000000, 0.000000000000000, 16.430651789999999 ] # c points: - symbol: Bi # 1 coordinates: [ 0.093058260000000, 0.367222050000000, 0.230674450000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.915753270000000, 0.867995130000000, 0.892810020000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.906941740000000, 0.632777950000000, 0.769325550000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.160726740000000, 0.500000000000000, 0.830944650000000 ] mass: 208.980400 reduced_to: 4 - 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