# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf430670-f4cf-456e-982b-66e4ecd3d2d6/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 581601](https://mdr.nims.go.jp/datasets/d73d0d32-5b1f-4e1c-a36b-85aab7b89903) ## 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: - [ 1.893074710000002, 1.092967193333332, 37.115604179999963 ] # a - [ -1.893074709999998, 1.092967193333332, 37.115604179999963 ] # b - [ 0.000000000000002, -2.185934386666668, 37.115604179999963 ] # c points: - symbol: Zn # 1 coordinates: [ 0.916658050000000, 0.916658040000001, 0.916658050000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.472227700000000, 0.472227710000000, 0.472227700000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.388893240000000, 0.388893250000000, 0.388893240000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.833364350000000, 0.833364340000000, 0.833364350000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.083325950000000, 0.083325950000000, 0.083325950000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.638847520000000, 0.638847530000001, 0.638847520000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.999993960000000, 0.999993950000001, 0.999993960000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.194460460000000, 0.194460460000001, 0.194460460000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.277757820000000, 0.277757820000001, 0.277757820000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.694464020000000, 0.694464010000000, 0.694464020000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.777748430000000, 0.777748420000000, 0.777748430000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.555559940000000, 0.555559950000001, 0.555559940000000 ] mass: 65.380000 - symbol: S # 13 coordinates: [ 0.062502850000000, 0.062502850000000, 0.062502850000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.895835180000000, 0.895835170000001, 0.895835180000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.618033270000000, 0.618033280000001, 0.618033270000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.534736620000000, 0.534736630000001, 0.534736620000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.256934500000000, 0.256934500000001, 0.256934500000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.451367430000000, 0.451367440000000, 0.451367430000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.979133490000000, 0.979133480000001, 0.979133490000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.173637460000000, 0.173637460000001, 0.173637460000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.368070470000000, 0.368070480000000, 0.368070470000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.756934420000000, 0.756934410000000, 0.756934420000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.812543600000000, 0.812543590000000, 0.812543600000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.673643280000000, 0.673643270000000, 0.673643280000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264120585077173, 0.152490090904162, 0.008980948598244 ] # a* - [ -0.264120585077173, 0.152490090904162, 0.008980948598244 ] # b* - [ 0.000000000000000, -0.304980181808324, 0.008980948598244 ] # c*unit_cell: lattice: - [ 3.786149420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893074710000000, 3.278901580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.346812540000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249991380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138894370000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055559910000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166697680000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083325950000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305514190000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333327290000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194460460000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277757820000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027797350000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111081760000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222226610000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583324710000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.472227710000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388893240000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500031010000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416659280000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638847530000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666660630000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527793790000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611091150000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361130680000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.444415100000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555559950000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916658050000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.805561040000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722226570000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833364350000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749992620000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972180860000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999993960000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861127130000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944424480000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694464020000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777748430000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888893280000000 ] mass: 65.380000 reduced_to: 12 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062502850000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229168510000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284699940000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201403290000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.256934500000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.118034100000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312466820000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.173637460000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.034737140000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090267750000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.145876930000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006976610000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.395836180000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562501850000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.618033270000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.534736620000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590267830000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.451367440000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.645800160000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506970790000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.368070470000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.423601080000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.479210270000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.340309940000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.729169520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895835180000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.951366610000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.868069950000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.923601160000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.784700770000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979133490000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840304130000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701403810000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756934410000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812543600000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.000000000000000, 0.000000000000000, 0.673643270000000 ] mass: 32.065000 reduced_to: 48supercell: lattice: - [ 3.786149420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893074710000000, 3.278901580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.346812540000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249991380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138894370000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055559910000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166697680000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083325950000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305514190000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333327290000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194460460000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277757820000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027797350000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111081760000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222226610000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583324710000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.472227710000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388893240000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500031010000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416659280000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638847530000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666660630000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527793790000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611091150000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361130680000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.444415100000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555559950000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916658050000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.805561040000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722226570000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833364350000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749992620000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972180860000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999993960000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861127130000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944424480000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694464020000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777748430000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888893280000000 ] mass: 65.380000 reduced_to: 12 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062502850000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229168510000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284699940000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201403290000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.256934500000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.118034100000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312466820000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.173637460000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.034737140000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090267750000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.145876930000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006976610000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.395836180000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562501850000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.618033270000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.534736620000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590267830000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.451367440000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.645800160000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506970790000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.368070470000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.423601080000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.479210270000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.340309940000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.729169520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895835180000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.951366610000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.868069950000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.923601160000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.784700770000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979133490000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840304130000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701403810000000 ] mass: 32.065000 reduced_to: 45 - 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