# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/589b9fe3-9749-48d9-b4b7-336ec6ceccdf/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 BaS2 / C2/c (15) / materials id 684](https://mdr.nims.go.jp/datasets/c0fd7fc9-ea31-42cd-979e-175687b32bd5) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.000062089880845, 0.000000000000000, 0.125452106805000 ] # c*unit_cell: lattice: - [ 9.120601860000001, 0.000000000000000, -0.004514050000000 ] # a - [ 0.000000000000000, 4.735696320000000, 0.000000000000000 ] # b - [ -4.161586300000000, 0.000000000000000, 7.973229130000000 ] # c points: - symbol: S # 1 coordinates: [ 0.159274560000000, 0.357120440000000, 0.020687970000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.340725440000000, 0.857120440000000, 0.479312030000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.659274560000000, 0.142879560000000, 0.520687970000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.840725440000000, 0.642879560000000, 0.979312030000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.659274560000000, 0.857120440000000, 0.020687970000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.840725440000000, 0.357120440000000, 0.479312030000000 ] mass: 32.065000 reduced_to: 2 - 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