# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be28ac4a-4c8e-423f-9ba6-e0ef10619374/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 / R3m (160) / materials id 554405](https://mdr.nims.go.jp/datasets/9ac31e0e-29f5-4d8b-bfaf-12965eb7535b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.891336023333335, 1.091963366666665, 15.502396363333316 ] # a - [ -1.891336026666665, 1.091963366666665, 15.502396363333316 ] # b - [ 0.000000003333335, -2.183926733333334, 15.502396363333316 ] # c points: - symbol: Zn # 1 coordinates: [ 0.600066610000000, 0.600066620000001, 0.600066610000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.866695280000000, 0.866695270000000, 0.866695280000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.466640220000000, 0.466640230000001, 0.466640220000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000109170000000, 0.000109170000000, 0.000109170000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.733382490000000, 0.733382480000000, 0.733382490000000 ] mass: 65.380000 - symbol: S # 6 coordinates: [ 0.050036380000000, 0.050036380000000, 0.050036380000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.783218880000000, 0.783218870000000, 0.783218880000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.649990550000000, 0.649990560000001, 0.649990550000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.516581830000000, 0.516581840000001, 0.516581830000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.916618590000000, 0.916618580000001, 0.916618590000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264363388309066, 0.152630273317721, 0.021502052038983 ] # a* - [ -0.264363388309066, 0.152630272510724, 0.021502052038983 ] # b* - [ -0.000000000000000, -0.305260545828445, 0.021502052038983 ] # c*unit_cell: lattice: - [ 3.782672050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.891336030000000, 3.275890100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 46.507189089999997 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.266733280000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200028610000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.133306890000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000109170000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066715820000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600066610000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.533361950000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.466640220000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333442500000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400049150000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.933399940000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866695280000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.799973560000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666775830000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733382490000000 ] mass: 65.380000 reduced_to: 5 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.050036380000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.116552210000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.316657220000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.183248500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249951920000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.383369710000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.449885550000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.649990550000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.516581830000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583285260000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.716703050000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.783218880000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.983323890000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.849915160000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916618590000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 7.565344100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.782672060000000, 6.551780200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 46.507189089999997 ] # c points: - symbol: Zn # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.266733280000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.266733280000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.266733280000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.266733280000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.200028610000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.200028610000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.200028610000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.200028610000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.133306890000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.133306890000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.133306890000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.133306890000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000109170000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000109170000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000109170000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000109170000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.066715820000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.066715820000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.066715820000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.066715820000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600066610000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.600066610000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.600066610000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.600066610000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.533361950000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.533361950000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.533361950000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.533361950000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.466640220000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.466640220000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.466640220000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.466640220000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333442500000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333442500000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333442500000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333442500000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.400049150000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.400049150000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.400049150000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.400049150000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.933399940000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.933399940000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.933399940000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.933399940000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866695280000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.866695280000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.866695280000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.866695280000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.799973560000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.799973560000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.799973560000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.799973560000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666775830000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666775830000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666775830000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666775830000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733382490000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.733382490000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733382490000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.733382490000000 ] mass: 65.380000 reduced_to: 17 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.050036380000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.050036380000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.050036380000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.050036380000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.116552210000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.116552210000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.116552210000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.116552210000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.316657220000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.316657220000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.316657220000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.316657220000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.183248500000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.183248500000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.183248500000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.183248500000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.249951920000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.249951920000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.249951920000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.249951920000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.383369710000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.383369710000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.383369710000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.383369710000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.449885550000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.449885550000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.449885550000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.449885550000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.649990550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.649990550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.649990550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.649990550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.516581830000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.516581830000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.516581830000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.516581830000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583285260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583285260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583285260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583285260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.716703050000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.716703050000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.716703050000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.716703050000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.783218880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.783218880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.783218880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.783218880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.983323890000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.983323890000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.983323890000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.983323890000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.849915160000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.849915160000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.849915160000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.849915160000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916618590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916618590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916618590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916618590000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Zn) - [ 1.937301010000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.937301010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.998939400000000 ]- # 2 (Zn) - [ 1.938471010000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.938471010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.993686460000000 ]- # 3 (Zn) - 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