# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee0e21eb-2339-4862-8be5-8f10a6487d0e/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 Cs3B12H12Br / R-3m (166) / materials id 542819](https://mdr.nims.go.jp/datasets/93dd6f37-519a-43fc-9074-fde4dad6708e) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Br # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 79.904000 reduced_to: 10 - symbol: B # 13 coordinates: [ 0.885281730000000, 0.942640860000000, 0.884565410000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.057359140000000, 0.942640860000000, 0.884565410000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.057359140000000, 0.114718270000000, 0.884565410000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.942640860000000, 0.885281730000000, 0.115434590000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.114718270000000, 0.057359140000000, 0.115434590000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.942640860000000, 0.057359140000000, 0.115434590000000 ] mass: 10.811000 reduced_to: 18 - 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