# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2349afb7-f10e-4640-a6fa-fa8b0cc336cf/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 556815](https://mdr.nims.go.jp/datasets/826b1ec8-1789-4cd5-a036-2302c6bf18b8) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.784811750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892405870000000, 3.277743130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 43.345154999999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857050570000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785711000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928391540000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214257540000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285794860000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.357360590000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642805180000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999714520000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571489010000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071160280000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714275580000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500138300000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428802990000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142707450000000 ] mass: 65.380000 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232235000000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017592470000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803557920000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.660684150000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303777050000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589335180000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089145240000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732225510000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.446647280000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.160691640000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946242320000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517993040000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375313210000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874900630000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264213933493522, 0.152543984945803, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305087970697692, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.023070629231802 ] # c*unit_cell: lattice: - [ 3.784811750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892405870000000, 3.277743130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 43.345154999999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857050570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785711000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928391540000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214257540000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285794860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.357360590000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642805180000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999714520000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571489010000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071160280000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714275580000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500138300000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428802990000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142707450000000 ] mass: 65.380000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232235000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017592470000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803557920000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.660684150000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303777050000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589335180000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089145240000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732225510000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.446647280000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.160691640000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946242320000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517993040000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375313210000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874900630000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 7.569623500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.784811740000000, 6.555486260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 43.345154999999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.857050570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.857050570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.857050570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.857050570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785711000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.785711000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.785711000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.785711000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.928391540000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.928391540000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.928391540000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.928391540000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.214257540000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.214257540000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.214257540000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.214257540000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285794860000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.285794860000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.285794860000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.285794860000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.357360590000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.357360590000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.357360590000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.357360590000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642805180000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642805180000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.642805180000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.642805180000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999714520000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.999714520000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.999714520000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.999714520000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.571489010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.571489010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.571489010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.571489010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.071160280000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.071160280000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.071160280000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.071160280000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.714275580000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.714275580000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.714275580000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.714275580000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500138300000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500138300000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500138300000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500138300000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428802990000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.428802990000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.428802990000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.428802990000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142707450000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.142707450000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.142707450000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.142707450000000 ] mass: 65.380000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232235000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.232235000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.232235000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.232235000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.017592470000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.017592470000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.017592470000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.017592470000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.803557920000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.803557920000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.803557920000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.803557920000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.660684150000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.660684150000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.660684150000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.660684150000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.303777050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.303777050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.303777050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.303777050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589335180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.589335180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.589335180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.589335180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089145240000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.089145240000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.089145240000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.089145240000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732225510000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732225510000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.732225510000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.732225510000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.446647280000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.446647280000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.446647280000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.446647280000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.160691640000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.160691640000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.160691640000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.160691640000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946242320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.946242320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.946242320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.946242320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.517993040000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.517993040000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.517993040000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.517993040000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375313210000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375313210000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375313210000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375313210000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.874900630000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.874900630000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.874900630000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.874900630000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Zn) - [ 1.999389440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.999389440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.956712620000000 ]- # 2 (Zn) - [ 2.001877190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.001877190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.960445370000000 ]- # 3 (Zn) - [ 1.998916320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.998916320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.957799710000000 ]- # 4 (Zn) - [ 1.939499140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.939499140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.998875120000000 ]- # 5 (Zn) - [ 1.940656500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.940656500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.992834080000000 ]- # 6 (Zn) - [ 1.979563190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.979563190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.963888010000000 ]- # 7 (Zn) - [ 1.959757330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.959757330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.983377550000000 ]- # 8 (Zn) - [ 1.958946360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.958946360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.989425660000000 ]- # 9 (Zn) - [ 1.999069950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.999069950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.958093880000000 ]- # 10 (Zn) - [ 1.936666990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.936666990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.991956430000000 ]- # 11 (Zn) - [ 1.976425510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.976425510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.957242890000000 ]- # 12 (Zn) - [ 1.999493320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.999493320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.956614070000000 ]- # 13 (Zn) - [ 2.001878900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.001878900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.960301900000000 ]- # 14 (Zn) - [ 1.939565490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.939565490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.999463760000000 ]- # 15 (S) - [ -1.938241060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.938241060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.996603860000000 ]- # 16 (S) - 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