# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c48cb2f-a80d-4497-b363-06b4a0af433f/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 NaS / P6_3/mmc (194) / materials id 2400](https://mdr.nims.go.jp/datasets/ddb494eb-3cff-44e3-b36b-f3f5b8dd4819) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.458797160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.229398580000000, 3.861431620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.052828860000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 22.989769 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.357343140000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857343140000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642656860000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142656860000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.224275732695586, 0.129485654338740, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.258971308677480, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099474487621985 ] # c*unit_cell: lattice: - [ 4.458797160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.229398580000000, 3.861431620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.052828860000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.357343140000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857343140000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642656860000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142656860000000 ] mass: 32.065000 reduced_to: 8supercell: lattice: - [ 13.376391479999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.688195739999999, 11.584294860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.105657720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.375000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.375000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.375000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.375000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.375000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.375000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: S # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.178671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.178671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.178671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.178671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.178671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.178671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.178671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.178671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.178671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.678671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.678671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.678671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.678671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.678671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.678671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.678671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.678671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.678671570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.428671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.428671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.428671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.428671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.428671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.428671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.428671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.428671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.428671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.928671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.928671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.928671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.928671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.928671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.928671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.928671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.928671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.928671570000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.321328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.321328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.321328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.321328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.321328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.321328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.321328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.321328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.321328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.821328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.821328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.821328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.821328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.821328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.821328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.821328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.821328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 126 coordinates: [ 0.888888890000000, 0.777777776666667, 0.821328430000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 127 coordinates: [ 0.111111110000000, 0.222222223333333, 0.071328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 128 coordinates: [ 0.444444443333333, 0.222222223333333, 0.071328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 129 coordinates: [ 0.777777776666667, 0.222222223333333, 0.071328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 130 coordinates: [ 0.111111110000000, 0.555555556666667, 0.071328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 131 coordinates: [ 0.444444443333333, 0.555555556666667, 0.071328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 132 coordinates: [ 0.777777776666667, 0.555555556666667, 0.071328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 133 coordinates: [ 0.111111110000000, 0.888888890000000, 0.071328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 134 coordinates: [ 0.444444443333333, 0.888888890000000, 0.071328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 135 coordinates: [ 0.777777776666667, 0.888888890000000, 0.071328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 136 coordinates: [ 0.111111110000000, 0.222222223333333, 0.571328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 137 coordinates: [ 0.444444443333333, 0.222222223333333, 0.571328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 138 coordinates: [ 0.777777776666667, 0.222222223333333, 0.571328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 139 coordinates: [ 0.111111110000000, 0.555555556666667, 0.571328430000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 140 coordinates: [ 0.444444443333333, 0.555555556666667, 0.571328430000000 ] mass: 32.065000 reduced_to: 127 - 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