# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/862ec34c-aac4-4661-ae13-b3bda841afce/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 556000](https://mdr.nims.go.jp/datasets/dcf865a6-f56f-4159-a185-767e6d651c44) ## 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: - [ 3.786151630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893075820000000, 3.278903490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.050718140000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.409086790000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.681835220000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.863628880000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318161440000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.954500350000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.045517480000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.272670860000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.136375340000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909066300000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181808260000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090939920000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.772762840000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.454509910000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590914920000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000270000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227242190000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.545500590000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.636342930000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818194600000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499996400000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.727345810000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.363670080000000 ] mass: 65.380000 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.761403120000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.534127280000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.306737750000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.079577110000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.352294460000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.488575280000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.943140130000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.670410680000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852267600000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897703010000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.715968680000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.579556820000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.261313830000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624985840000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.170447860000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.443156310000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.215881290000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.988570680000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.397727360000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125012670000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.034136350000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.806834480000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264120430908363, 0.152490002479641, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304980004153767, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.014694922071839 ] # c*unit_cell: lattice: - [ 3.786151630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893075820000000, 3.278903490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.050718140000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.409086790000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.681835220000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.863628880000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318161440000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.954500350000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.045517480000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.272670860000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.136375340000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909066300000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181808260000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090939920000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.772762840000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.454509910000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590914920000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000270000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227242190000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.545500590000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.636342930000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818194600000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499996400000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.727345810000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.363670080000000 ] mass: 65.380000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.761403120000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.534127280000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.306737750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.079577110000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.352294460000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.488575280000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.943140130000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.670410680000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852267600000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897703010000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.715968680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.579556820000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.261313830000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624985840000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.170447860000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.443156310000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.215881290000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.988570680000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.397727360000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125012670000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.034136350000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.806834480000000 ] mass: 32.065000 reduced_to: 44supercell: lattice: - [ 3.786151630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893075820000000, 3.278903490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.050718140000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.409086790000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.681835220000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.863628880000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318161440000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.954500350000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.045517480000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.272670860000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.136375340000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909066300000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181808260000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090939920000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.772762840000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.454509910000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590914920000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000270000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227242190000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.545500590000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.636342930000000 ] mass: 65.380000 reduced_to: 18 - 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