# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68fd8516-5b0d-4429-8d0b-56e243e795ea/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 680087](https://mdr.nims.go.jp/datasets/4b93e24d-9946-4525-9f0b-30128db1109c) ## 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: - [ 3.786587340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893293670000000, 3.279280820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 136.053680340000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.386345870000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.159096100000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249988620000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227266490000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.659093690000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.272710800000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.477287050000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.113649420000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.068205460000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749988840000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.363593820000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.681816920000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.886387910000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.795434050000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.409104760000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340875110000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.590924790000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090926370000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.136373050000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500046240000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.045484550000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.931818740000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.636370940000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.977257480000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.863627630000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.545482180000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318154690000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840874550000000 ] mass: 65.380000 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.704541500000000 ] mass: 65.380000 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.727265840000000 ] mass: 65.380000 - symbol: Zn # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.022770180000000 ] mass: 65.380000 - symbol: Zn # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.295433330000000 ] mass: 65.380000 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.204543380000000 ] mass: 65.380000 - symbol: Zn # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.181819390000000 ] mass: 65.380000 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.431816810000000 ] mass: 65.380000 - symbol: Zn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.818155450000000 ] mass: 65.380000 - symbol: Zn # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568203550000000 ] mass: 65.380000 - symbol: Zn # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954539280000000 ] mass: 65.380000 - symbol: Zn # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772711480000000 ] mass: 65.380000 - symbol: Zn # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.613647690000000 ] mass: 65.380000 - symbol: Zn # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454535550000000 ] mass: 65.380000 - symbol: Zn # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000008910000000 ] mass: 65.380000 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.522759970000000 ] mass: 65.380000 - symbol: Zn # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909099360000000 ] mass: 65.380000 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.176138420000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.448857730000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.426138360000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767030930000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.653412930000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.267030470000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.835196620000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.880699710000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.676135950000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.380633160000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.903421260000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857914320000000 ] mass: 32.065000 - symbol: S # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.107968370000000 ] mass: 32.065000 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357916180000000 ] mass: 32.065000 - symbol: S # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562523550000000 ] mass: 32.065000 - symbol: S # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.994296440000000 ] mass: 32.065000 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289752700000000 ] mass: 32.065000 - symbol: S # 62 coordinates: [ 0.333333330000000, 0.666666670000000, 0.471574470000000 ] mass: 32.065000 - symbol: S # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.539801670000000 ] mass: 32.065000 - symbol: S # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312474670000000 ] mass: 32.065000 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812475410000000 ] mass: 32.065000 - symbol: S # 66 coordinates: [ 0.333333330000000, 0.666666670000000, 0.198861840000000 ] mass: 32.065000 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.948859720000000 ] mass: 32.065000 - symbol: S # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.926139990000000 ] mass: 32.065000 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.744307990000000 ] mass: 32.065000 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607966820000000 ] mass: 32.065000 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.017081230000000 ] mass: 32.065000 - symbol: S # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.335195790000000 ] mass: 32.065000 - symbol: S # 73 coordinates: [ 0.666666670000000, 0.333333330000000, 0.630689820000000 ] mass: 32.065000 - symbol: S # 74 coordinates: [ 0.666666670000000, 0.333333330000000, 0.039804510000000 ] mass: 32.065000 - symbol: S # 75 coordinates: [ 0.666666670000000, 0.333333330000000, 0.698859570000000 ] mass: 32.065000 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153415120000000 ] mass: 32.065000 - symbol: S # 77 coordinates: [ 0.333333330000000, 0.666666670000000, 0.789753380000000 ] mass: 32.065000 - symbol: S # 78 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062525680000000 ] mass: 32.065000 - symbol: S # 79 coordinates: [ 0.333333330000000, 0.666666670000000, 0.403417250000000 ] mass: 32.065000 - symbol: S # 80 coordinates: [ 0.333333330000000, 0.666666670000000, 0.585244990000000 ] mass: 32.065000 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.221585460000000 ] mass: 32.065000 - symbol: S # 82 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517080360000000 ] mass: 32.065000 - symbol: S # 83 coordinates: [ 0.333333330000000, 0.666666670000000, 0.971580060000000 ] mass: 32.065000 - symbol: S # 84 coordinates: [ 0.333333330000000, 0.666666670000000, 0.130691630000000 ] mass: 32.065000 - symbol: S # 85 coordinates: [ 0.666666670000000, 0.333333330000000, 0.494358650000000 ] mass: 32.065000 - symbol: S # 86 coordinates: [ 0.000000000000000, 0.000000000000000, 0.085246670000000 ] mass: 32.065000 - symbol: S # 87 coordinates: [ 0.666666670000000, 0.333333330000000, 0.244308250000000 ] mass: 32.065000 - symbol: S # 88 coordinates: [ 0.333333330000000, 0.666666670000000, 0.721584120000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264090039449612, 0.152472455835606, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304944911671212, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.007350040054051 ] # c*unit_cell: lattice: - [ 3.786587340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893293670000000, 3.279280820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 136.053680340000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.386345870000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.159096100000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249988620000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227266490000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.659093690000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.272710800000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.477287050000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.113649420000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.068205460000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749988840000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.363593820000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.681816920000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.886387910000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.795434050000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.409104760000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340875110000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.590924790000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090926370000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.136373050000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500046240000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.045484550000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.931818740000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.636370940000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.977257480000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.863627630000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.545482180000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318154690000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840874550000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.704541500000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.727265840000000 ] mass: 65.380000 reduced_to: 30 - symbol: Zn # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.022770180000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.295433330000000 ] mass: 65.380000 reduced_to: 32 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.204543380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.181819390000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.431816810000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.818155450000000 ] mass: 65.380000 reduced_to: 36 - symbol: Zn # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568203550000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954539280000000 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772711480000000 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.613647690000000 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454535550000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000008910000000 ] mass: 65.380000 reduced_to: 42 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.522759970000000 ] mass: 65.380000 reduced_to: 43 - symbol: Zn # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909099360000000 ] mass: 65.380000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.176138420000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.448857730000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.426138360000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767030930000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.653412930000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.267030470000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.835196620000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.880699710000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.676135950000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.380633160000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.903421260000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857914320000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.107968370000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357916180000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562523550000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.994296440000000 ] mass: 32.065000 reduced_to: 60 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289752700000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.333333330000000, 0.666666670000000, 0.471574470000000 ] mass: 32.065000 reduced_to: 62 - symbol: S # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.539801670000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312474670000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812475410000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.333333330000000, 0.666666670000000, 0.198861840000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.948859720000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.926139990000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.744307990000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607966820000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.017081230000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.335195790000000 ] mass: 32.065000 reduced_to: 72 - symbol: S # 73 coordinates: [ 0.666666670000000, 0.333333330000000, 0.630689820000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.666666670000000, 0.333333330000000, 0.039804510000000 ] mass: 32.065000 reduced_to: 74 - symbol: S # 75 coordinates: [ 0.666666670000000, 0.333333330000000, 0.698859570000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153415120000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.333333330000000, 0.666666670000000, 0.789753380000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062525680000000 ] mass: 32.065000 reduced_to: 78 - symbol: S # 79 coordinates: [ 0.333333330000000, 0.666666670000000, 0.403417250000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.333333330000000, 0.666666670000000, 0.585244990000000 ] mass: 32.065000 reduced_to: 80 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.221585460000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517080360000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 83 coordinates: [ 0.333333330000000, 0.666666670000000, 0.971580060000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 84 coordinates: [ 0.333333330000000, 0.666666670000000, 0.130691630000000 ] mass: 32.065000 reduced_to: 84 - symbol: S # 85 coordinates: [ 0.666666670000000, 0.333333330000000, 0.494358650000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.000000000000000, 0.000000000000000, 0.085246670000000 ] mass: 32.065000 reduced_to: 86 - symbol: S # 87 coordinates: [ 0.666666670000000, 0.333333330000000, 0.244308250000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 88 coordinates: [ 0.333333330000000, 0.666666670000000, 0.721584120000000 ] mass: 32.065000 reduced_to: 88supercell: lattice: - [ 3.786587340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893293670000000, 3.279280820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 136.053680340000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.386345870000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.159096100000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249988620000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227266490000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.659093690000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.272710800000000 ] mass: 65.380000 reduced_to: 6 - 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