# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ec95841-a762-4648-ae79-422da5090765/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 Rb6Pb5Cl16 / C2/m (12) / materials id 674972](https://mdr.nims.go.jp/datasets/648a8788-b8e6-441b-b13f-da83c5df8ea7) ## 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: Cl # 108 coordinates: [ 0.500000000000000, 0.338675630000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 76supercell: lattice: - [ 16.472143389999999, 0.000000000000000, -0.154736590000000 ] # a - [ 0.000000000000000, 16.709280410000002, 0.000000000000000 ] # b - [ -0.128764530000000, 0.000000000000000, 11.169411940000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.880276950000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.876008370000000, 0.000000000000000, 0.004673320000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.823230060000000, 0.500000000000000, 0.265472200000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.633987920000000, 0.500000000000000, 0.516894330000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.636899880000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 6 - 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