# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9253e943-b3f7-42fd-8f62-950bf5add451/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 CsSO3 / P6_3mc (186) / materials id 561681](https://mdr.nims.go.jp/datasets/6523448c-150f-48cb-b2be-92733fb2faef) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.263273920000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.131636960000000, 5.424154320000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.464171510000000, 0.535828490000000, 0.432848190000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.159660907821193, 0.092180268204464, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.184360536408927, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083385144136742 ] # c*unit_cell: lattice: - [ 6.263273920000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.131636960000000, 5.424154320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.992543879999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.245871430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.006307770000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.745871430000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.506307770000000 ] mass: 132.905452 reduced_to: 4 - 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