# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/26ff7f9a-7ea8-44bc-a25e-27f112a75cab/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 581476](https://mdr.nims.go.jp/datasets/dca14057-2c49-458c-93bd-a6c80e13bea6) ## 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: - [ 1.893080846666669, 1.092970739999999, 37.115604229999960 ] # a - [ -1.893080853333331, 1.092970739999999, 37.115604229999960 ] # b - [ 0.000000006666669, -2.185941480000001, 37.115604229999960 ] # c points: - symbol: Zn # 1 coordinates: [ 0.916654300000000, 0.916654310000002, 0.916654300000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.138924500000000, 0.138924490000001, 0.138924500000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.833353510000000, 0.833353520000002, 0.833353510000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.611087480000000, 0.611087480000002, 0.611087480000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.083308890000000, 0.083308880000001, 0.083308890000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.222220490000000, 0.222220480000002, 0.222220490000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.722219890000000, 0.722219900000001, 0.722219890000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.999989100000000, 0.999989110000002, 0.999989100000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.305509490000000, 0.305509480000002, 0.305509490000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.444454360000000, 0.444454360000001, 0.444454360000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.361124480000000, 0.361124480000001, 0.361124480000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.527786910000000, 0.527786910000002, 0.527786910000000 ] mass: 65.380000 - symbol: S # 13 coordinates: [ 0.701397560000000, 0.701397570000001, 0.701397560000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.590264480000000, 0.590264480000002, 0.590264480000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.062495290000000, 0.062495280000001, 0.062495290000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.201397100000000, 0.201397090000001, 0.201397100000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.340304130000000, 0.340304130000001, 0.340304130000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.979128930000000, 0.979128940000002, 0.979128930000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.506963410000000, 0.506963410000002, 0.506963410000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.895830640000000, 0.895830650000002, 0.895830640000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.812531100000000, 0.812531110000001, 0.812531100000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.284695820000000, 0.284695810000002, 0.284695820000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.423594380000000, 0.423594380000001, 0.423594380000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.118103730000000, 0.118103720000001, 0.118103730000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264119728431039, 0.152489596882590, 0.008980948586145 ] # a* - [ -0.264119728431039, 0.152489595271569, 0.008980948586145 ] # b* - [ 0.000000000000000, -0.304979192154159, 0.008980948586145 ] # c*unit_cell: lattice: - [ 3.786161700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893080860000000, 3.278912220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.346812689999993 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583320970000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472257830000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500020180000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611087480000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416642220000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.555553820000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.388886560000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666655770000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638842820000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444454360000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361124480000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527786910000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916654310000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805591170000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833353520000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944420820000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749975550000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.888887150000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722219890000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999989110000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972176150000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777787690000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.694457810000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861120250000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249987640000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138924500000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166686850000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.277754150000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083308880000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222220480000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055553230000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333322440000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305509490000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111121020000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027791150000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.194453580000000 ] mass: 65.380000 reduced_to: 12 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.368064230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.590264480000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.395828620000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.534730430000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340304130000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.645795600000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.506963410000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562497310000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.479197770000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.618029150000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423594380000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.451437060000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.701397570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923597810000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.729161960000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.868063770000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.673637460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979128930000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.840296740000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895830650000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812531100000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.951362490000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.756927710000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.784770390000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.034730900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.333333330000000, 0.666666670000000, 0.256931140000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062495290000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.201397100000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.006970790000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312462270000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.173630070000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229163980000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.666666670000000, 0.333333330000000, 0.145864440000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284695820000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 71 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090261050000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.000000000000000, 0.000000000000000, 0.118103730000000 ] mass: 32.065000 reduced_to: 48supercell: lattice: - [ 3.786161700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893080860000000, 3.278912220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.346812689999993 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583320970000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472257830000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500020180000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611087480000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416642220000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.555553820000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.388886560000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666655770000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638842820000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444454360000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361124480000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527786910000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916654310000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805591170000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833353520000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944420820000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749975550000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.888887150000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722219890000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999989110000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972176150000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777787690000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.694457810000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861120250000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249987640000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138924500000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166686850000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.277754150000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083308880000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222220480000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055553230000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333322440000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305509490000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111121020000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027791150000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.194453580000000 ] mass: 65.380000 reduced_to: 12 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.368064230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.590264480000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.395828620000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.534730430000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340304130000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.645795600000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.506963410000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562497310000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.479197770000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.618029150000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423594380000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.451437060000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.701397570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923597810000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.729161960000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.868063770000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.673637460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979128930000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.840296740000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895830650000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812531100000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.951362490000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.756927710000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.784770390000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.034730900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.333333330000000, 0.666666670000000, 0.256931140000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062495290000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.201397100000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.006970790000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312462270000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.173630070000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229163980000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.666666670000000, 0.333333330000000, 0.145864440000000 ] mass: 32.065000 reduced_to: 45 - 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