# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f54b50fb-61bf-4070-9d17-200865ab0b20/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 SbBrO / P4/nmm (129) / materials id 989189](https://mdr.nims.go.jp/datasets/f2d541dc-172b-4d90-a68a-fba097319d56) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.788119410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.788119410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.354540360000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.854447810000000 ] mass: 121.760000 - symbol: Sb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.145552190000000 ] mass: 121.760000 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.670428130000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.329571870000000 ] mass: 79.904000 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.263983230665899, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.263983230665899, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119695393990532 ] # c*unit_cell: lattice: - [ 3.788119410000000, 0.000000000000000, 0.000000000000000 ] # a - 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