# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e36c1786-d1b2-4b6e-8928-e96d6157b876/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 647075](https://mdr.nims.go.jp/datasets/fb0ce5ed-e18a-45d2-bc4d-53f7b48492f1) ## 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: - [ 3.786671520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893335760000000, 3.279353720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 197.871852410000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.921849810000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421881570000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874989630000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749988850000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593742300000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187505580000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000380000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.015646540000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.468753800000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.843747680000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.953135780000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.671854510000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781273540000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531246800000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.171881230000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.890610370000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218752940000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281247450000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.234376350000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156256330000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.515623520000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.609366360000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296871880000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.484377200000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125005220000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.828127120000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.109379630000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.031266140000000 ] mass: 65.380000 - symbol: Zn # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687495680000000 ] mass: 65.380000 - symbol: Zn # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.093754830000000 ] mass: 65.380000 - symbol: Zn # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812507140000000 ] mass: 65.380000 - symbol: Zn # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453130160000000 ] mass: 65.380000 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624990020000000 ] mass: 65.380000 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703141000000000 ] mass: 65.380000 - symbol: Zn # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375003260000000 ] mass: 65.380000 - symbol: Zn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.984387390000000 ] mass: 65.380000 - symbol: Zn # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.968747580000000 ] mass: 65.380000 - symbol: Zn # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.046886480000000 ] mass: 65.380000 - symbol: Zn # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203129450000000 ] mass: 65.380000 - symbol: Zn # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.859368760000000 ] mass: 65.380000 - symbol: Zn # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.265623430000000 ] mass: 65.380000 - symbol: Zn # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.078130950000000 ] mass: 65.380000 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.343749270000000 ] mass: 65.380000 - symbol: Zn # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.359376210000000 ] mass: 65.380000 - symbol: Zn # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.546870430000000 ] mass: 65.380000 - symbol: Zn # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.734372400000000 ] mass: 65.380000 - symbol: Zn # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000032700000000 ] mass: 65.380000 - symbol: Zn # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437506110000000 ] mass: 65.380000 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.390630080000000 ] mass: 65.380000 - symbol: Zn # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.140631000000000 ] mass: 65.380000 - symbol: Zn # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937490320000000 ] mass: 65.380000 - symbol: Zn # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312496990000000 ] mass: 65.380000 - symbol: Zn # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562494340000000 ] mass: 65.380000 - symbol: Zn # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.906231110000000 ] mass: 65.380000 - symbol: Zn # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.718754090000000 ] mass: 65.380000 - symbol: Zn # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.640612930000000 ] mass: 65.380000 - symbol: Zn # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.406256220000000 ] mass: 65.380000 - symbol: Zn # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062508000000000 ] mass: 65.380000 - symbol: Zn # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.796887460000000 ] mass: 65.380000 - symbol: Zn # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.656234930000000 ] mass: 65.380000 - symbol: Zn # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.328122810000000 ] mass: 65.380000 - symbol: Zn # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249999760000000 ] mass: 65.380000 - symbol: Zn # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.765628250000000 ] mass: 65.380000 - symbol: Zn # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.578118270000000 ] mass: 65.380000 - symbol: S # 65 coordinates: [ 0.666666670000000, 0.333333330000000, 0.511717960000000 ] mass: 32.065000 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.605460260000000 ] mass: 32.065000 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.496094750000000 ] mass: 32.065000 - symbol: S # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.839843740000000 ] mass: 32.065000 - symbol: S # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.246094010000000 ] mass: 32.065000 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121098130000000 ] mass: 32.065000 - symbol: S # 71 coordinates: [ 0.333333330000000, 0.666666670000000, 0.339841720000000 ] mass: 32.065000 - symbol: S # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.386722240000000 ] mass: 32.065000 - symbol: S # 73 coordinates: [ 0.333333330000000, 0.666666670000000, 0.730469680000000 ] mass: 32.065000 - symbol: S # 74 coordinates: [ 0.666666670000000, 0.333333330000000, 0.230470600000000 ] mass: 32.065000 - symbol: S # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214847110000000 ] mass: 32.065000 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761703070000000 ] mass: 32.065000 - symbol: S # 77 coordinates: [ 0.666666670000000, 0.333333330000000, 0.902326920000000 ] mass: 32.065000 - symbol: S # 78 coordinates: [ 0.666666670000000, 0.333333330000000, 0.808603700000000 ] mass: 32.065000 - symbol: S # 79 coordinates: [ 0.333333330000000, 0.666666670000000, 0.667951420000000 ] mass: 32.065000 - symbol: S # 80 coordinates: [ 0.333333330000000, 0.666666670000000, 0.058603420000000 ] mass: 32.065000 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.074225530000000 ] mass: 32.065000 - symbol: S # 82 coordinates: [ 0.333333330000000, 0.666666670000000, 0.152349350000000 ] mass: 32.065000 - symbol: S # 83 coordinates: [ 0.000000000000000, 0.000000000000000, 0.683569330000000 ] mass: 32.065000 - symbol: S # 84 coordinates: [ 0.333333330000000, 0.666666670000000, 0.480471440000000 ] mass: 32.065000 - symbol: S # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261717540000000 ] mass: 32.065000 - symbol: S # 86 coordinates: [ 0.000000000000000, 0.000000000000000, 0.792984710000000 ] mass: 32.065000 - symbol: S # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.167974500000000 ] mass: 32.065000 - symbol: S # 88 coordinates: [ 0.666666670000000, 0.333333330000000, 0.699232390000000 ] mass: 32.065000 - symbol: S # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402348750000000 ] mass: 32.065000 - symbol: S # 90 coordinates: [ 0.333333330000000, 0.666666670000000, 0.433599590000000 ] mass: 32.065000 - symbol: S # 91 coordinates: [ 0.333333330000000, 0.666666670000000, 0.917947280000000 ] mass: 32.065000 - symbol: S # 92 coordinates: [ 0.000000000000000, 0.000000000000000, 0.308590260000000 ] mass: 32.065000 - symbol: S # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.027362690000000 ] mass: 32.065000 - symbol: S # 94 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589836250000000 ] mass: 32.065000 - symbol: S # 95 coordinates: [ 0.333333330000000, 0.666666670000000, 0.980461860000000 ] mass: 32.065000 - symbol: S # 96 coordinates: [ 0.000000000000000, 0.000000000000000, 0.933564390000000 ] mass: 32.065000 - symbol: S # 97 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949227050000000 ] mass: 32.065000 - symbol: S # 98 coordinates: [ 0.333333330000000, 0.666666670000000, 0.011743780000000 ] mass: 32.065000 - symbol: S # 99 coordinates: [ 0.666666670000000, 0.333333330000000, 0.277341350000000 ] mass: 32.065000 - symbol: S # 100 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824223540000000 ] mass: 32.065000 - symbol: S # 101 coordinates: [ 0.333333330000000, 0.666666670000000, 0.621084130000000 ] mass: 32.065000 - symbol: S # 102 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464847860000000 ] mass: 32.065000 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.964846380000000 ] mass: 32.065000 - symbol: S # 104 coordinates: [ 0.666666670000000, 0.333333330000000, 0.558588340000000 ] mass: 32.065000 - symbol: S # 105 coordinates: [ 0.666666670000000, 0.333333330000000, 0.371095310000000 ] mass: 32.065000 - symbol: S # 106 coordinates: [ 0.666666670000000, 0.333333330000000, 0.746087700000000 ] mass: 32.065000 - symbol: S # 107 coordinates: [ 0.333333330000000, 0.666666670000000, 0.292965550000000 ] mass: 32.065000 - symbol: S # 108 coordinates: [ 0.666666670000000, 0.333333330000000, 0.652329970000000 ] mass: 32.065000 - symbol: S # 109 coordinates: [ 0.666666670000000, 0.333333330000000, 0.042982640000000 ] mass: 32.065000 - symbol: S # 110 coordinates: [ 0.000000000000000, 0.000000000000000, 0.886706260000000 ] mass: 32.065000 - symbol: S # 111 coordinates: [ 0.333333330000000, 0.666666670000000, 0.871085490000000 ] mass: 32.065000 - symbol: S # 112 coordinates: [ 0.000000000000000, 0.000000000000000, 0.636707470000000 ] mass: 32.065000 - symbol: S # 113 coordinates: [ 0.666666670000000, 0.333333330000000, 0.855464510000000 ] mass: 32.065000 - symbol: S # 114 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527341130000000 ] mass: 32.065000 - symbol: S # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355468360000000 ] mass: 32.065000 - symbol: S # 116 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777365050000000 ] mass: 32.065000 - symbol: S # 117 coordinates: [ 0.666666670000000, 0.333333330000000, 0.324215660000000 ] mass: 32.065000 - symbol: S # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.449223960000000 ] mass: 32.065000 - symbol: S # 119 coordinates: [ 0.333333330000000, 0.666666670000000, 0.105473080000000 ] mass: 32.065000 - symbol: S # 120 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714851750000000 ] mass: 32.065000 - symbol: S # 121 coordinates: [ 0.666666670000000, 0.333333330000000, 0.417974570000000 ] mass: 32.065000 - symbol: S # 122 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089848840000000 ] mass: 32.065000 - symbol: S # 123 coordinates: [ 0.666666670000000, 0.333333330000000, 0.996124140000000 ] mass: 32.065000 - symbol: S # 124 coordinates: [ 0.333333330000000, 0.666666670000000, 0.199223390000000 ] mass: 32.065000 - symbol: S # 125 coordinates: [ 0.333333330000000, 0.666666670000000, 0.574212290000000 ] mass: 32.065000 - symbol: S # 126 coordinates: [ 0.666666670000000, 0.333333330000000, 0.183599200000000 ] mass: 32.065000 - symbol: S # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.542964560000000 ] mass: 32.065000 - symbol: S # 128 coordinates: [ 0.666666670000000, 0.333333330000000, 0.136723780000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264084168568178, 0.152469066374456, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304938132748912, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.005053775905064 ] # c*unit_cell: lattice: - [ 3.786671520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893335760000000, 3.279353720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 197.871852410000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.921849810000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421881570000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874989630000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749988850000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593742300000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187505580000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000380000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.015646540000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.468753800000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.843747680000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.953135780000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.671854510000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781273540000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531246800000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.171881230000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.890610370000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218752940000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281247450000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.234376350000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156256330000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.515623520000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.609366360000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296871880000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.484377200000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125005220000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.828127120000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.109379630000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.031266140000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687495680000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.093754830000000 ] mass: 65.380000 reduced_to: 30 - symbol: Zn # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812507140000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453130160000000 ] mass: 65.380000 reduced_to: 32 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624990020000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703141000000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375003260000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.984387390000000 ] mass: 65.380000 reduced_to: 36 - symbol: Zn # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.968747580000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.046886480000000 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203129450000000 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.859368760000000 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.265623430000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.078130950000000 ] mass: 65.380000 reduced_to: 42 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.343749270000000 ] mass: 65.380000 reduced_to: 43 - symbol: Zn # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.359376210000000 ] mass: 65.380000 reduced_to: 44 - symbol: Zn # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.546870430000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.734372400000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000032700000000 ] mass: 65.380000 reduced_to: 47 - symbol: Zn # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437506110000000 ] mass: 65.380000 reduced_to: 48 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.390630080000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.140631000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937490320000000 ] mass: 65.380000 reduced_to: 51 - symbol: Zn # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312496990000000 ] mass: 65.380000 reduced_to: 52 - symbol: Zn # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562494340000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.906231110000000 ] mass: 65.380000 reduced_to: 54 - symbol: Zn # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.718754090000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.640612930000000 ] mass: 65.380000 reduced_to: 56 - symbol: Zn # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.406256220000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062508000000000 ] mass: 65.380000 reduced_to: 58 - symbol: Zn # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.796887460000000 ] mass: 65.380000 reduced_to: 59 - symbol: Zn # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.656234930000000 ] mass: 65.380000 reduced_to: 60 - symbol: Zn # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.328122810000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249999760000000 ] mass: 65.380000 reduced_to: 62 - symbol: Zn # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.765628250000000 ] mass: 65.380000 reduced_to: 63 - symbol: Zn # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.578118270000000 ] mass: 65.380000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.666666670000000, 0.333333330000000, 0.511717960000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.605460260000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.496094750000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.839843740000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.246094010000000 ] mass: 32.065000 reduced_to: 69 - 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