# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e5042b8-4c5a-4dfd-843c-56a1f637aa31/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 RbBiS2 / R-3m (166) / materials id 30041](https://mdr.nims.go.jp/datasets/46c0ff98-ab88-4ff1-821c-9788a7558a18) ## 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: "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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.062826430000002, 1.190973396666666, 7.653840889999993 ] # a - [ -2.062826429999998, 1.190973396666666, 7.653840889999993 ] # b - [ 0.000000000000002, -2.381946793333335, 7.653840889999993 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 85.467800 - symbol: S # 3 coordinates: [ 0.265879850000000, 0.265879850000001, 0.265879850000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.734120160000000, 0.734120150000000, 0.734120160000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.242385880231329, 0.139941552962592, 0.043551118729009 ] # a* - [ -0.242385880231329, 0.139941552962592, 0.043551118729009 ] # b* - [ 0.000000000000000, -0.279883105925184, 0.043551118729009 ] # c*unit_cell: lattice: - [ 4.125652860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.062826430000000, 3.572920190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.961522670000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.265879850000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.067453490000000 ] mass: 32.065000 reduced_to: 8 - 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