# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7364a946-c848-4e56-841d-ac7e47aff5cd/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 581258](https://mdr.nims.go.jp/datasets/594eb730-12f5-454d-a583-8b4427586847) ## 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: "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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.892594483333335, 1.092689936666665, 37.139056453333296 ] # a - [ -1.892594486666665, 1.092689936666665, 37.139056453333296 ] # b - [ 0.000000003333335, -2.185379873333334, 37.139056453333296 ] # c points: - symbol: Zn # 1 coordinates: [ 0.916679210000000, 0.916679200000001, 0.916679210000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.388847160000000, 0.388847170000000, 0.388847160000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.500004490000000, 0.500004500000001, 0.500004490000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.805554810000000, 0.805554800000000, 0.805554810000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.083311410000000, 0.083311410000000, 0.083311410000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.638841990000000, 0.638842000000001, 0.638841990000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.999978810000000, 0.999978800000001, 0.999978810000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.194472380000000, 0.194472380000001, 0.194472380000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.277763980000000, 0.277763980000001, 0.277763980000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.444423770000000, 0.444423780000000, 0.444423770000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.694438380000000, 0.694438370000000, 0.694438380000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.555596050000000, 0.555596060000001, 0.555596050000000 ] mass: 65.380000 - symbol: S # 13 coordinates: [ 0.062465320000000, 0.062465320000000, 0.062465320000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.895869690000000, 0.895869680000001, 0.895869690000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.479204630000000, 0.479204640000000, 0.479204630000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.618039980000000, 0.618039990000001, 0.618039980000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.784707610000000, 0.784707600000000, 0.784707610000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.534788390000000, 0.534788400000001, 0.534788390000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.256954380000000, 0.256954380000001, 0.256954380000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.979130230000000, 0.979130220000001, 0.979130230000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.173624110000000, 0.173624110000001, 0.173624110000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.423625550000000, 0.423625560000000, 0.423625550000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.368045950000000, 0.368045960000000, 0.368045950000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.673629720000000, 0.673629710000000, 0.673629720000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264187602765840, 0.152528783796992, 0.008975277380894 ] # a* - [ -0.264187602765840, 0.152528782991068, 0.008975277380894 ] # b* - [ -0.000000000000000, -0.305057566788061, 0.008975277380894 ] # c*unit_cell: lattice: - [ 3.785188970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892594490000000, 3.278069810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.417169360000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250012540000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055513830000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166671160000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138888140000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083311410000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305508660000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333312140000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194472380000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277763980000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111090440000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027771710000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222262720000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583345880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388847170000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500004490000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472221470000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416644750000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638842000000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666645470000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527805710000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611097320000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444423770000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361105040000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555596050000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916679210000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722180500000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833337820000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805554810000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749978080000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972175330000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999978810000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861139040000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944430650000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777757110000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694438370000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888929390000000 ] mass: 65.380000 reduced_to: 12 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062465320000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229203020000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.145871300000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284706650000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118040940000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201455060000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.256954380000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312463560000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.173624110000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090292220000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.034712620000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006963050000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.395798660000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562536350000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479204630000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.618039980000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.451374280000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.534788390000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590287720000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.645796890000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506957440000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423625550000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.368045950000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.340296380000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.729131990000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895869680000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812537960000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.951373310000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784707610000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.868121730000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.923621050000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979130220000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840290770000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.666666670000000, 0.333333330000000, 0.756958890000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701379280000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.000000000000000, 0.000000000000000, 0.673629710000000 ] mass: 32.065000 reduced_to: 48supercell: lattice: - [ 3.785188970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892594490000000, 3.278069810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.417169360000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250012540000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055513830000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166671160000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138888140000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083311410000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305508660000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333312140000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194472380000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277763980000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111090440000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027771710000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222262720000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583345880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388847170000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500004490000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472221470000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416644750000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638842000000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666645470000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527805710000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611097320000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444423770000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361105040000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555596050000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916679210000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722180500000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833337820000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805554810000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749978080000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972175330000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999978810000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861139040000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944430650000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777757110000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694438370000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888929390000000 ] mass: 65.380000 reduced_to: 12 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062465320000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229203020000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.145871300000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284706650000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118040940000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201455060000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.256954380000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312463560000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.173624110000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090292220000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.034712620000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006963050000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.395798660000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562536350000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479204630000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.618039980000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.451374280000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.534788390000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590287720000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.645796890000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506957440000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423625550000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.368045950000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.340296380000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.729131990000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895869680000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812537960000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.951373310000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784707610000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.868121730000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.923621050000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979130220000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840290770000000 ] mass: 32.065000 reduced_to: 45 - 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