# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5bb51ea-c362-41f7-b3ef-36fd4bfbd25e/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 NaLiSe / Pnma (62) / materials id 28603](https://mdr.nims.go.jp/datasets/c780e9cb-b9a2-48e7-bc02-b24ef77af6a4) ## 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: - [ 7.115981160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.227236660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.676982190000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.356838490000000, 0.750000000000000, 0.071192550000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.643161510000000, 0.250000000000000, 0.928807450000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.856838490000000, 0.750000000000000, 0.428807450000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.143161510000000, 0.250000000000000, 0.571192550000000 ] mass: 6.941000 - symbol: Na # 5 coordinates: [ 0.485727490000000, 0.750000000000000, 0.682710810000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.514272510000000, 0.250000000000000, 0.317289190000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.985727490000000, 0.750000000000000, 0.817289190000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.014272510000000, 0.250000000000000, 0.182710810000000 ] mass: 22.989769 - symbol: Se # 9 coordinates: [ 0.721262510000000, 0.750000000000000, 0.108099990000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.278737490000000, 0.250000000000000, 0.891900010000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.221262510000000, 0.750000000000000, 0.391900010000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.778737490000000, 0.250000000000000, 0.608099990000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.140528758791711, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236561158134922, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130259518030743 ] # c*unit_cell: lattice: - [ 7.115981160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.227236660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.676982190000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.356838490000000, 0.750000000000000, 0.071192550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.643161510000000, 0.250000000000000, 0.928807450000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.856838490000000, 0.750000000000000, 0.428807450000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.143161510000000, 0.250000000000000, 0.571192550000000 ] mass: 6.941000 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.485727490000000, 0.750000000000000, 0.682710810000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.514272510000000, 0.250000000000000, 0.317289190000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.985727490000000, 0.750000000000000, 0.817289190000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.014272510000000, 0.250000000000000, 0.182710810000000 ] mass: 22.989769 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.721262510000000, 0.750000000000000, 0.108099990000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.278737490000000, 0.250000000000000, 0.891900010000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.221262510000000, 0.750000000000000, 0.391900010000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.778737490000000, 0.250000000000000, 0.608099990000000 ] mass: 78.960000 reduced_to: 12supercell: lattice: - [ 14.231962319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.681709980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.353964380000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.178419245000000, 0.250000000000000, 0.035596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.678419245000000, 0.250000000000000, 0.035596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.178419245000000, 0.583333333333333, 0.035596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.678419245000000, 0.583333333333333, 0.035596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.178419245000000, 0.916666666666667, 0.035596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.678419245000000, 0.916666666666667, 0.035596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.178419245000000, 0.250000000000000, 0.535596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.678419245000000, 0.250000000000000, 0.535596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.178419245000000, 0.583333333333333, 0.535596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.678419245000000, 0.583333333333333, 0.535596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.178419245000000, 0.916666666666667, 0.535596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.678419245000000, 0.916666666666667, 0.535596275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.321580755000000, 0.083333333333333, 0.464403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.821580755000000, 0.083333333333333, 0.464403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.321580755000000, 0.416666666666667, 0.464403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.821580755000000, 0.416666666666667, 0.464403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.321580755000000, 0.750000000000000, 0.464403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.821580755000000, 0.750000000000000, 0.464403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.321580755000000, 0.083333333333333, 0.964403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.821580755000000, 0.083333333333333, 0.964403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.321580755000000, 0.416666666666667, 0.964403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.821580755000000, 0.416666666666667, 0.964403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.321580755000000, 0.750000000000000, 0.964403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.821580755000000, 0.750000000000000, 0.964403725000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 25 coordinates: [ 0.428419245000000, 0.250000000000000, 0.214403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.928419245000000, 0.250000000000000, 0.214403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.428419245000000, 0.583333333333333, 0.214403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.928419245000000, 0.583333333333333, 0.214403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.428419245000000, 0.916666666666667, 0.214403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.928419245000000, 0.916666666666667, 0.214403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.428419245000000, 0.250000000000000, 0.714403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.928419245000000, 0.250000000000000, 0.714403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.428419245000000, 0.583333333333333, 0.714403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 34 coordinates: [ 0.928419245000000, 0.583333333333333, 0.714403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 35 coordinates: [ 0.428419245000000, 0.916666666666667, 0.714403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 36 coordinates: [ 0.928419245000000, 0.916666666666667, 0.714403725000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 37 coordinates: [ 0.071580755000000, 0.083333333333333, 0.285596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.571580755000000, 0.083333333333333, 0.285596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.071580755000000, 0.416666666666667, 0.285596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.571580755000000, 0.416666666666667, 0.285596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.071580755000000, 0.750000000000000, 0.285596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.571580755000000, 0.750000000000000, 0.285596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.071580755000000, 0.083333333333333, 0.785596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.571580755000000, 0.083333333333333, 0.785596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.071580755000000, 0.416666666666667, 0.785596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.571580755000000, 0.416666666666667, 0.785596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.071580755000000, 0.750000000000000, 0.785596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.571580755000000, 0.750000000000000, 0.785596275000000 ] mass: 6.941000 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.242863745000000, 0.250000000000000, 0.341355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.742863745000000, 0.250000000000000, 0.341355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.242863745000000, 0.583333333333333, 0.341355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.742863745000000, 0.583333333333333, 0.341355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.242863745000000, 0.916666666666667, 0.341355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.742863745000000, 0.916666666666667, 0.341355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.242863745000000, 0.250000000000000, 0.841355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.742863745000000, 0.250000000000000, 0.841355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 57 coordinates: [ 0.242863745000000, 0.583333333333333, 0.841355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 58 coordinates: [ 0.742863745000000, 0.583333333333333, 0.841355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 59 coordinates: [ 0.242863745000000, 0.916666666666667, 0.841355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 60 coordinates: [ 0.742863745000000, 0.916666666666667, 0.841355405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 61 coordinates: [ 0.257136255000000, 0.083333333333333, 0.158644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.757136255000000, 0.083333333333333, 0.158644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.257136255000000, 0.416666666666667, 0.158644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.757136255000000, 0.416666666666667, 0.158644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.257136255000000, 0.750000000000000, 0.158644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 66 coordinates: [ 0.757136255000000, 0.750000000000000, 0.158644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 67 coordinates: [ 0.257136255000000, 0.083333333333333, 0.658644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 68 coordinates: [ 0.757136255000000, 0.083333333333333, 0.658644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 69 coordinates: [ 0.257136255000000, 0.416666666666667, 0.658644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 70 coordinates: [ 0.757136255000000, 0.416666666666667, 0.658644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 71 coordinates: [ 0.257136255000000, 0.750000000000000, 0.658644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 72 coordinates: [ 0.757136255000000, 0.750000000000000, 0.658644595000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 73 coordinates: [ 0.492863745000000, 0.250000000000000, 0.408644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.992863745000000, 0.250000000000000, 0.408644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.492863745000000, 0.583333333333333, 0.408644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.992863745000000, 0.583333333333333, 0.408644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.492863745000000, 0.916666666666667, 0.408644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 78 coordinates: [ 0.992863745000000, 0.916666666666667, 0.408644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.492863745000000, 0.250000000000000, 0.908644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.992863745000000, 0.250000000000000, 0.908644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.492863745000000, 0.583333333333333, 0.908644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 82 coordinates: [ 0.992863745000000, 0.583333333333333, 0.908644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 83 coordinates: [ 0.492863745000000, 0.916666666666667, 0.908644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 84 coordinates: [ 0.992863745000000, 0.916666666666667, 0.908644595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 85 coordinates: [ 0.007136255000000, 0.083333333333333, 0.091355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.507136255000000, 0.083333333333333, 0.091355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.007136255000000, 0.416666666666667, 0.091355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.507136255000000, 0.416666666666667, 0.091355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.007136255000000, 0.750000000000000, 0.091355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 90 coordinates: [ 0.507136255000000, 0.750000000000000, 0.091355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 91 coordinates: [ 0.007136255000000, 0.083333333333333, 0.591355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 92 coordinates: [ 0.507136255000000, 0.083333333333333, 0.591355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 93 coordinates: [ 0.007136255000000, 0.416666666666667, 0.591355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 94 coordinates: [ 0.507136255000000, 0.416666666666667, 0.591355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 95 coordinates: [ 0.007136255000000, 0.750000000000000, 0.591355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 96 coordinates: [ 0.507136255000000, 0.750000000000000, 0.591355405000000 ] mass: 22.989769 reduced_to: 85 - symbol: Se # 97 coordinates: [ 0.360631255000000, 0.250000000000000, 0.054049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.860631255000000, 0.250000000000000, 0.054049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.360631255000000, 0.583333333333333, 0.054049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.860631255000000, 0.583333333333333, 0.054049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.360631255000000, 0.916666666666667, 0.054049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.860631255000000, 0.916666666666667, 0.054049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.360631255000000, 0.250000000000000, 0.554049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.860631255000000, 0.250000000000000, 0.554049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.360631255000000, 0.583333333333333, 0.554049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 106 coordinates: [ 0.860631255000000, 0.583333333333333, 0.554049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 107 coordinates: [ 0.360631255000000, 0.916666666666667, 0.554049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 108 coordinates: [ 0.860631255000000, 0.916666666666667, 0.554049995000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 109 coordinates: [ 0.139368745000000, 0.083333333333333, 0.445950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.639368745000000, 0.083333333333333, 0.445950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.139368745000000, 0.416666666666667, 0.445950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.639368745000000, 0.416666666666667, 0.445950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.139368745000000, 0.750000000000000, 0.445950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.639368745000000, 0.750000000000000, 0.445950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.139368745000000, 0.083333333333333, 0.945950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 116 coordinates: [ 0.639368745000000, 0.083333333333333, 0.945950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 117 coordinates: [ 0.139368745000000, 0.416666666666667, 0.945950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 118 coordinates: [ 0.639368745000000, 0.416666666666667, 0.945950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 119 coordinates: [ 0.139368745000000, 0.750000000000000, 0.945950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 120 coordinates: [ 0.639368745000000, 0.750000000000000, 0.945950005000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 121 coordinates: [ 0.110631255000000, 0.250000000000000, 0.195950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.610631255000000, 0.250000000000000, 0.195950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.110631255000000, 0.583333333333333, 0.195950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.610631255000000, 0.583333333333333, 0.195950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.110631255000000, 0.916666666666667, 0.195950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.610631255000000, 0.916666666666667, 0.195950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.110631255000000, 0.250000000000000, 0.695950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 128 coordinates: [ 0.610631255000000, 0.250000000000000, 0.695950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 129 coordinates: [ 0.110631255000000, 0.583333333333333, 0.695950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 130 coordinates: [ 0.610631255000000, 0.583333333333333, 0.695950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 131 coordinates: [ 0.110631255000000, 0.916666666666667, 0.695950005000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 132 coordinates: [ 0.610631255000000, 0.916666666666667, 0.695950005000000 ] mass: 78.960000 reduced_to: 121 - 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