# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20c5540a-9642-4388-b4e9-bdd1d17289be/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 Na2S / Pnma (62) / materials id 556978](https://mdr.nims.go.jp/datasets/07287311-2b07-40d9-8919-1e036dabe75a) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.072316800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.276934550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.332505599999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.145839050000000, 0.250000000000000, 0.428303500000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.476197820000000, 0.750000000000000, 0.331247990000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.976197820000000, 0.750000000000000, 0.168752010000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.354160950000000, 0.750000000000000, 0.928303500000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.523802180000000, 0.250000000000000, 0.668752010000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.854160950000000, 0.750000000000000, 0.571696500000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.645839050000000, 0.250000000000000, 0.071696500000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.023802180000000, 0.250000000000000, 0.831247990000000 ] mass: 22.989769 - symbol: S # 9 coordinates: [ 0.753179590000000, 0.250000000000000, 0.385720660000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.253179590000000, 0.250000000000000, 0.114279340000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.746820410000000, 0.750000000000000, 0.885720660000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.246820410000000, 0.750000000000000, 0.614279340000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.141396380886105, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.233812322426117, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120011920544044 ] # c*unit_cell: lattice: - [ 7.072316800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.276934550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.332505599999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.145839050000000, 0.250000000000000, 0.428303500000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.476197820000000, 0.750000000000000, 0.331247990000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.976197820000000, 0.750000000000000, 0.168752010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.354160950000000, 0.750000000000000, 0.928303500000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.523802180000000, 0.250000000000000, 0.668752010000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.854160950000000, 0.750000000000000, 0.571696500000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.645839050000000, 0.250000000000000, 0.071696500000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.023802180000000, 0.250000000000000, 0.831247990000000 ] mass: 22.989769 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.753179590000000, 0.250000000000000, 0.385720660000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.253179590000000, 0.250000000000000, 0.114279340000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.746820410000000, 0.750000000000000, 0.885720660000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.246820410000000, 0.750000000000000, 0.614279340000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 14.144633600000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.830803650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.665011199999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.072919525000000, 0.083333333333333, 0.214151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.572919525000000, 0.083333333333333, 0.214151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.072919525000000, 0.416666666666667, 0.214151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.572919525000000, 0.416666666666667, 0.214151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.072919525000000, 0.750000000000000, 0.214151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.572919525000000, 0.750000000000000, 0.214151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.072919525000000, 0.083333333333333, 0.714151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.572919525000000, 0.083333333333333, 0.714151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.072919525000000, 0.416666666666667, 0.714151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.572919525000000, 0.416666666666667, 0.714151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.072919525000000, 0.750000000000000, 0.714151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.572919525000000, 0.750000000000000, 0.714151750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.238098910000000, 0.250000000000000, 0.165623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.738098910000000, 0.250000000000000, 0.165623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.238098910000000, 0.583333333333333, 0.165623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.738098910000000, 0.583333333333333, 0.165623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.238098910000000, 0.916666666666667, 0.165623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.738098910000000, 0.916666666666667, 0.165623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.238098910000000, 0.250000000000000, 0.665623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 20 coordinates: [ 0.738098910000000, 0.250000000000000, 0.665623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 21 coordinates: [ 0.238098910000000, 0.583333333333333, 0.665623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 22 coordinates: [ 0.738098910000000, 0.583333333333333, 0.665623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 23 coordinates: [ 0.238098910000000, 0.916666666666667, 0.665623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 24 coordinates: [ 0.738098910000000, 0.916666666666667, 0.665623995000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 25 coordinates: [ 0.488098910000000, 0.250000000000000, 0.084376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.988098910000000, 0.250000000000000, 0.084376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.488098910000000, 0.583333333333333, 0.084376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.988098910000000, 0.583333333333333, 0.084376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.488098910000000, 0.916666666666667, 0.084376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.988098910000000, 0.916666666666667, 0.084376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.488098910000000, 0.250000000000000, 0.584376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.988098910000000, 0.250000000000000, 0.584376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.488098910000000, 0.583333333333333, 0.584376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 34 coordinates: [ 0.988098910000000, 0.583333333333333, 0.584376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 35 coordinates: [ 0.488098910000000, 0.916666666666667, 0.584376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 36 coordinates: [ 0.988098910000000, 0.916666666666667, 0.584376005000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 37 coordinates: [ 0.177080475000000, 0.250000000000000, 0.464151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.677080475000000, 0.250000000000000, 0.464151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.177080475000000, 0.583333333333333, 0.464151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.677080475000000, 0.583333333333333, 0.464151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.177080475000000, 0.916666666666667, 0.464151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.677080475000000, 0.916666666666667, 0.464151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.177080475000000, 0.250000000000000, 0.964151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.677080475000000, 0.250000000000000, 0.964151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.177080475000000, 0.583333333333333, 0.964151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.677080475000000, 0.583333333333333, 0.964151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.177080475000000, 0.916666666666667, 0.964151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.677080475000000, 0.916666666666667, 0.964151750000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.261901090000000, 0.083333333333333, 0.334376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.761901090000000, 0.083333333333333, 0.334376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.261901090000000, 0.416666666666667, 0.334376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.761901090000000, 0.416666666666667, 0.334376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.261901090000000, 0.750000000000000, 0.334376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.761901090000000, 0.750000000000000, 0.334376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.261901090000000, 0.083333333333333, 0.834376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.761901090000000, 0.083333333333333, 0.834376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 57 coordinates: [ 0.261901090000000, 0.416666666666667, 0.834376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 58 coordinates: [ 0.761901090000000, 0.416666666666667, 0.834376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 59 coordinates: [ 0.261901090000000, 0.750000000000000, 0.834376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 60 coordinates: [ 0.761901090000000, 0.750000000000000, 0.834376005000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 61 coordinates: [ 0.427080475000000, 0.250000000000000, 0.285848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.927080475000000, 0.250000000000000, 0.285848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.427080475000000, 0.583333333333333, 0.285848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.927080475000000, 0.583333333333333, 0.285848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.427080475000000, 0.916666666666667, 0.285848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 66 coordinates: [ 0.927080475000000, 0.916666666666667, 0.285848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 67 coordinates: [ 0.427080475000000, 0.250000000000000, 0.785848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 68 coordinates: [ 0.927080475000000, 0.250000000000000, 0.785848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 69 coordinates: [ 0.427080475000000, 0.583333333333333, 0.785848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 70 coordinates: [ 0.927080475000000, 0.583333333333333, 0.785848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 71 coordinates: [ 0.427080475000000, 0.916666666666667, 0.785848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 72 coordinates: [ 0.927080475000000, 0.916666666666667, 0.785848250000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 73 coordinates: [ 0.322919525000000, 0.083333333333333, 0.035848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.822919525000000, 0.083333333333333, 0.035848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.322919525000000, 0.416666666666667, 0.035848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.822919525000000, 0.416666666666667, 0.035848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.322919525000000, 0.750000000000000, 0.035848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 78 coordinates: [ 0.822919525000000, 0.750000000000000, 0.035848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.322919525000000, 0.083333333333333, 0.535848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.822919525000000, 0.083333333333333, 0.535848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.322919525000000, 0.416666666666667, 0.535848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 82 coordinates: [ 0.822919525000000, 0.416666666666667, 0.535848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 83 coordinates: [ 0.322919525000000, 0.750000000000000, 0.535848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 84 coordinates: [ 0.822919525000000, 0.750000000000000, 0.535848250000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 85 coordinates: [ 0.011901090000000, 0.083333333333333, 0.415623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.511901090000000, 0.083333333333333, 0.415623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.011901090000000, 0.416666666666667, 0.415623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.511901090000000, 0.416666666666667, 0.415623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.011901090000000, 0.750000000000000, 0.415623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 90 coordinates: [ 0.511901090000000, 0.750000000000000, 0.415623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 91 coordinates: [ 0.011901090000000, 0.083333333333333, 0.915623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 92 coordinates: [ 0.511901090000000, 0.083333333333333, 0.915623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 93 coordinates: [ 0.011901090000000, 0.416666666666667, 0.915623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 94 coordinates: [ 0.511901090000000, 0.416666666666667, 0.915623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 95 coordinates: [ 0.011901090000000, 0.750000000000000, 0.915623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 96 coordinates: [ 0.511901090000000, 0.750000000000000, 0.915623995000000 ] mass: 22.989769 reduced_to: 85 - symbol: S # 97 coordinates: [ 0.376589795000000, 0.083333333333333, 0.192860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.876589795000000, 0.083333333333333, 0.192860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.376589795000000, 0.416666666666667, 0.192860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.876589795000000, 0.416666666666667, 0.192860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.376589795000000, 0.750000000000000, 0.192860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.876589795000000, 0.750000000000000, 0.192860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.376589795000000, 0.083333333333333, 0.692860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.876589795000000, 0.083333333333333, 0.692860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.376589795000000, 0.416666666666667, 0.692860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 106 coordinates: [ 0.876589795000000, 0.416666666666667, 0.692860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 107 coordinates: [ 0.376589795000000, 0.750000000000000, 0.692860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 108 coordinates: [ 0.876589795000000, 0.750000000000000, 0.692860330000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 109 coordinates: [ 0.126589795000000, 0.083333333333333, 0.057139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.626589795000000, 0.083333333333333, 0.057139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.126589795000000, 0.416666666666667, 0.057139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.626589795000000, 0.416666666666667, 0.057139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.126589795000000, 0.750000000000000, 0.057139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.626589795000000, 0.750000000000000, 0.057139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.126589795000000, 0.083333333333333, 0.557139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 116 coordinates: [ 0.626589795000000, 0.083333333333333, 0.557139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 117 coordinates: [ 0.126589795000000, 0.416666666666667, 0.557139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 118 coordinates: [ 0.626589795000000, 0.416666666666667, 0.557139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 119 coordinates: [ 0.126589795000000, 0.750000000000000, 0.557139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 120 coordinates: [ 0.626589795000000, 0.750000000000000, 0.557139670000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 121 coordinates: [ 0.373410205000000, 0.250000000000000, 0.442860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.873410205000000, 0.250000000000000, 0.442860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.373410205000000, 0.583333333333333, 0.442860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.873410205000000, 0.583333333333333, 0.442860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.373410205000000, 0.916666666666667, 0.442860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.873410205000000, 0.916666666666667, 0.442860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.373410205000000, 0.250000000000000, 0.942860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.873410205000000, 0.250000000000000, 0.942860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 129 coordinates: [ 0.373410205000000, 0.583333333333333, 0.942860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 130 coordinates: [ 0.873410205000000, 0.583333333333333, 0.942860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 131 coordinates: [ 0.373410205000000, 0.916666666666667, 0.942860330000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 132 coordinates: [ 0.873410205000000, 0.916666666666667, 0.942860330000000 ] mass: 32.065000 reduced_to: 121 - 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