# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/906748d7-404f-4084-a819-e7270d8151fa/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 Pr3Si2S8Cl / C2/c (15) / materials id 556179](https://mdr.nims.go.jp/datasets/fe184b23-dedf-40c0-99b1-d2dddca4d79d) ## 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/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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.064788910562220, -0.130580066387977, 0.008216175110099 ] # a* - [ 0.064788910562220, 0.130580066387977, 0.008216175110099 ] # b* - [ -0.000586483125014, 0.000000000000000, 0.092544676444788 ] # c*unit_cell: lattice: - [ 15.422345820000000, 0.000000000000000, 0.097735990000000 ] # a - [ 0.000000000000000, 7.658136710000000, 0.000000000000000 ] # b - [ -1.369205650000000, 0.000000000000000, 10.796914770000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.193844790000000, 0.878864470000000, 0.186563410000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.000000000000000, 0.381405640000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.193844790000000, 0.121135530000000, 0.686563410000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.306155210000000, 0.378864470000000, 0.313436590000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.000000000000000, 0.618594360000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 5 - 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