# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0072a722-e8f2-421a-961c-10ccf1a4b25d/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 CsBrF6 / R-3 (148) / materials id 541226](https://mdr.nims.go.jp/datasets/3e1ffed1-e9f7-45c5-bc69-4249ade7d606) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.126215323157098, 0.072870439906858, 0.125380576597513 ] # a* - [ -0.126215313775783, 0.072870456094223, 0.125380576597513 ] # b* - [ -0.000000009381314, -0.145740896001081, 0.125380576597513 ] # c*unit_cell: lattice: - [ 7.922968560000000, -0.000000510000000, 0.000000000000000 ] # a - [ -3.961483840000000, 6.861492310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.975717030000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 4 - 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symbol: Cs # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - 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