# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4781e56-fa6b-4f18-8758-48f4cc02d4db/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 ZnPS3 / C2/m (12) / materials id 3342](https://mdr.nims.go.jp/datasets/e1409360-59f3-4541-9baa-43e8d19961d4) ## 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: Zn # 9 coordinates: [ 0.333008090000000, 0.666991910000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.666991910000000, 0.333008090000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.169410759989005, -0.097642562400762, 0.050313461633132 ] # a* - [ 0.169410759989005, 0.097642562400762, 0.050313461633132 ] # b* - [ -0.000029613285074, 0.000000000000000, 0.152633762773347 ] # c*unit_cell: lattice: - [ 5.902472680000000, 0.000000000000000, 0.001145170000000 ] # a - [ 0.000000000000000, 10.241435450000001, 0.000000000000000 ] # b - [ -1.945662790000000, 0.000000000000000, 6.551252910000000 ] # c points: - symbol: P # 1 coordinates: [ 0.944003510000000, 0.000000000000000, 0.832343680000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.055996490000000, 0.000000000000000, 0.167656320000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.444003510000000, 0.500000000000000, 0.832343680000000 ] mass: 30.973762 reduced_to: 1 - 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