# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4384937-f216-4552-88de-c27e87f2b496/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 CdPS3 / C2/m (12) / materials id 5328](https://mdr.nims.go.jp/datasets/5777b64f-7507-49f8-9c81-1bb8f75757c5) ## 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: "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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Cd # 9 coordinates: [ 0.332723970000000, 0.667276030000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.667276030000000, 0.332723970000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.161985505759669, -0.093407752360715, 0.048675550889742 ] # a* - [ 0.161985505759669, 0.093407752360715, 0.048675550889742 ] # b* - [ -0.000045777273337, -0.000000000000000, 0.150621642802391 ] # c*unit_cell: lattice: - [ 6.172828100000000, 0.000000000000000, 0.001876060000000 ] # a - [ 0.000000000000000, 10.705749519999999, 0.000000000000000 ] # b - [ -1.994838210000000, 0.000000000000000, 6.638545850000000 ] # c points: - symbol: P # 1 coordinates: [ 0.054437310000000, 0.000000000000000, 0.668798130000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.945562690000000, 0.000000000000000, 0.331201870000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.554437310000000, 0.500000000000000, 0.668798130000000 ] mass: 30.973762 reduced_to: 1 - 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