# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1fc6c17f-1116-4b71-999b-44ca4cb9b18f/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 554115](https://mdr.nims.go.jp/datasets/752c5540-5475-45a4-9c44-fa0ac1433ccf) ## 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: - [ 3.786694030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893347020000000, 3.279373220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.210017649999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291696730000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333353560000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666661470000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.708322750000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624998350000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916606790000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416675720000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791644710000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458337240000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250043720000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958245870000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541666370000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874954720000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833301440000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583332990000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000590000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375013870000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166742330000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208391600000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.041679100000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125032550000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083309730000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999971020000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749984510000000 ] mass: 65.380000 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.802058400000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.135503260000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593751460000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.385430110000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.468754090000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552085510000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.010440780000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.260454280000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.968671800000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.177149660000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.218801700000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052082290000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.843712440000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.302109570000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.510419120000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.343768610000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.718739060000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.635415610000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.427091550000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.927016760000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.885364780000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.760400070000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.677077350000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093734020000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264082598720024, 0.152468160156657, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304936319508031, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.013475269669337 ] # c*unit_cell: lattice: - [ 3.786694030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893347020000000, 3.279373220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.210017649999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291696730000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333353560000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666661470000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.708322750000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624998350000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916606790000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416675720000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791644710000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458337240000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250043720000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958245870000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541666370000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874954720000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833301440000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583332990000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000590000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375013870000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166742330000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208391600000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.041679100000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125032550000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083309730000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999971020000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749984510000000 ] mass: 65.380000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.802058400000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.135503260000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593751460000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.385430110000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.468754090000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552085510000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.010440780000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.260454280000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.968671800000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.177149660000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.218801700000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052082290000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.843712440000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.302109570000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.510419120000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.343768610000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.718739060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.635415610000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.427091550000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.927016760000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.885364780000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.760400070000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.677077350000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093734020000000 ] mass: 32.065000 reduced_to: 48supercell: lattice: - [ 3.786694030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893347020000000, 3.279373220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.210017649999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291696730000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333353560000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666661470000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.708322750000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624998350000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916606790000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416675720000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791644710000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458337240000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250043720000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958245870000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541666370000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874954720000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833301440000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583332990000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000590000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375013870000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166742330000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208391600000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.041679100000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125032550000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083309730000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999971020000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749984510000000 ] mass: 65.380000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.802058400000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.135503260000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593751460000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.385430110000000 ] mass: 32.065000 reduced_to: 28 - 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