# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3fa614be-778f-4b34-b1b1-45eb0d235884/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 ZnS / P3m1 (156) / materials id 557009](https://mdr.nims.go.jp/datasets/42fd74ea-3384-4172-b147-8309e334574e) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.785432620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892716310000000, 3.278280810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.891204129999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549962600000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299965640000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.800065760000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850015910000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.100031290000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.049981290000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.449981590000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200031410000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249997640000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.899971020000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349912890000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.599972830000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.399953840000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999964040000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.949917830000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.700012570000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650006460000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750044290000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.150065130000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499918140000000 ] mass: 65.380000 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662571300000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112603910000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412522170000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.862509860000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.262500150000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.912468760000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.962433680000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.712518360000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.212531710000000 ] mass: 32.065000 - 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symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312464170000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264170598286861, 0.152518966183376, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305037932366752, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.016157384786044 ] # c*unit_cell: lattice: - [ 3.785432620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892716310000000, 3.278280810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.891204129999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549962600000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299965640000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.800065760000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850015910000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.100031290000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.049981290000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.449981590000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200031410000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249997640000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.899971020000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349912890000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.599972830000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.399953840000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999964040000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.949917830000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.700012570000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650006460000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750044290000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.150065130000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499918140000000 ] mass: 65.380000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662571300000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112603910000000 ] mass: 32.065000 reduced_to: 22 - 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