# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8a358a6-8bdd-47a1-8354-ad8393083aff/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 SiC / P6_3mc (186) / materials id 567505](https://mdr.nims.go.jp/datasets/b6b4c0f7-a9b0-4b6e-95ca-f2cafee17a53) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.081126590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540563300000000, 2.668333899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.146467359999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124823240000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375008420000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999911460000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249898710000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624823240000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749898710000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499911460000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875008420000000 ] mass: 28.085500 - symbol: C # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.655877000000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.781261980000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.155877000000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406136680000000 ] mass: 12.010700 - symbol: C # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.031082520000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906136680000000 ] mass: 12.010700 - symbol: C # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281261980000000 ] mass: 12.010700 - symbol: C # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.531082520000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324556609665298, 0.187382846510620, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374765691804912, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.049636493690475 ] # c*unit_cell: lattice: - [ 3.081126590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540563300000000, 2.668333900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.146467359999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375008420000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999911460000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249898710000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624823240000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749898710000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499911460000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875008420000000 ] mass: 28.085500 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.655877000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.781261980000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.155877000000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406136680000000 ] mass: 12.010700 reduced_to: 12 - symbol: C # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.031082520000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906136680000000 ] mass: 12.010700 reduced_to: 14 - symbol: C # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281261980000000 ] mass: 12.010700 reduced_to: 15 - symbol: C # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.531082520000000 ] mass: 12.010700 reduced_to: 16supercell: lattice: - [ 9.243379770000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.621689900000000, 8.005001699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.146467359999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.124823240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.375008420000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.375008420000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.375008420000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.375008420000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.375008420000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.375008420000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.375008420000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.375008420000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.375008420000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999911460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.999911460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.999911460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.999911460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.999911460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.999911460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.999911460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.999911460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.999911460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.249898710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.249898710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.249898710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.249898710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.249898710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.249898710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.249898710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.249898710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.249898710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.624823240000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.624823240000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.624823240000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.624823240000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.624823240000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.624823240000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.624823240000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.624823240000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.624823240000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.749898710000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.749898710000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.749898710000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.749898710000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.749898710000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.749898710000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.749898710000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.749898710000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.749898710000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499911460000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.499911460000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.499911460000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.499911460000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.499911460000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.499911460000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.499911460000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.499911460000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.499911460000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875008420000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875008420000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875008420000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875008420000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875008420000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875008420000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875008420000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875008420000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875008420000000 ] mass: 28.085500 reduced_to: 64 - symbol: C # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.655877000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.655877000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.655877000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.655877000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.655877000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.655877000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.655877000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.655877000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.655877000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.781261980000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.781261980000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.781261980000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.781261980000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.781261980000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.781261980000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.781261980000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.781261980000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.781261980000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.155877000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.155877000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.155877000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.155877000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.155877000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.155877000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.155877000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.155877000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.155877000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406136680000000 ] mass: 12.010700 reduced_to: 100 - symbol: C # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.406136680000000 ] mass: 12.010700 reduced_to: 100 - symbol: C # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.406136680000000 ] mass: 12.010700 reduced_to: 100 - symbol: C # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.406136680000000 ] mass: 12.010700 reduced_to: 100 - symbol: C # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.406136680000000 ] mass: 12.010700 reduced_to: 100 - symbol: C # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.406136680000000 ] mass: 12.010700 reduced_to: 100 - symbol: C # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.406136680000000 ] mass: 12.010700 reduced_to: 100 - symbol: C # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.406136680000000 ] mass: 12.010700 reduced_to: 100 - symbol: C # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.406136680000000 ] mass: 12.010700 reduced_to: 100 - symbol: C # 109 coordinates: [ 0.111111110000000, 0.222222223333333, 0.031082520000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 110 coordinates: [ 0.444444443333333, 0.222222223333333, 0.031082520000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 111 coordinates: [ 0.777777776666667, 0.222222223333333, 0.031082520000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 112 coordinates: [ 0.111111110000000, 0.555555556666667, 0.031082520000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 113 coordinates: [ 0.444444443333333, 0.555555556666667, 0.031082520000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 114 coordinates: [ 0.777777776666667, 0.555555556666667, 0.031082520000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 115 coordinates: [ 0.111111110000000, 0.888888890000000, 0.031082520000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 116 coordinates: [ 0.444444443333333, 0.888888890000000, 0.031082520000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 117 coordinates: [ 0.777777776666667, 0.888888890000000, 0.031082520000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906136680000000 ] mass: 12.010700 reduced_to: 118 - symbol: C # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.906136680000000 ] mass: 12.010700 reduced_to: 118 - symbol: C # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.906136680000000 ] mass: 12.010700 reduced_to: 118 - symbol: C # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.906136680000000 ] mass: 12.010700 reduced_to: 118 - symbol: C # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.906136680000000 ] mass: 12.010700 reduced_to: 118 - symbol: C # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.906136680000000 ] mass: 12.010700 reduced_to: 118 - symbol: C # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.906136680000000 ] mass: 12.010700 reduced_to: 118 - symbol: C # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.906136680000000 ] mass: 12.010700 reduced_to: 118 - symbol: C # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.906136680000000 ] mass: 12.010700 reduced_to: 118 - symbol: C # 127 coordinates: [ 0.111111110000000, 0.222222223333333, 0.281261980000000 ] mass: 12.010700 reduced_to: 127 - symbol: C # 128 coordinates: [ 0.444444443333333, 0.222222223333333, 0.281261980000000 ] mass: 12.010700 reduced_to: 127 - symbol: C # 129 coordinates: [ 0.777777776666667, 0.222222223333333, 0.281261980000000 ] mass: 12.010700 reduced_to: 127 - symbol: C # 130 coordinates: [ 0.111111110000000, 0.555555556666667, 0.281261980000000 ] mass: 12.010700 reduced_to: 127 - symbol: C # 131 coordinates: [ 0.444444443333333, 0.555555556666667, 0.281261980000000 ] mass: 12.010700 reduced_to: 127 - symbol: C # 132 coordinates: [ 0.777777776666667, 0.555555556666667, 0.281261980000000 ] mass: 12.010700 reduced_to: 127 - symbol: C # 133 coordinates: [ 0.111111110000000, 0.888888890000000, 0.281261980000000 ] mass: 12.010700 reduced_to: 127 - symbol: C # 134 coordinates: [ 0.444444443333333, 0.888888890000000, 0.281261980000000 ] mass: 12.010700 reduced_to: 127 - symbol: C # 135 coordinates: [ 0.777777776666667, 0.888888890000000, 0.281261980000000 ] mass: 12.010700 reduced_to: 127 - symbol: C # 136 coordinates: [ 0.222222223333333, 0.111111110000000, 0.531082520000000 ] mass: 12.010700 reduced_to: 136 - symbol: C # 137 coordinates: [ 0.555555556666667, 0.111111110000000, 0.531082520000000 ] mass: 12.010700 reduced_to: 136 - symbol: C # 138 coordinates: [ 0.888888890000000, 0.111111110000000, 0.531082520000000 ] mass: 12.010700 reduced_to: 136 - symbol: C # 139 coordinates: [ 0.222222223333333, 0.444444443333333, 0.531082520000000 ] mass: 12.010700 reduced_to: 136 - symbol: C # 140 coordinates: [ 0.555555556666667, 0.444444443333333, 0.531082520000000 ] mass: 12.010700 reduced_to: 136 - symbol: C # 141 coordinates: [ 0.888888890000000, 0.444444443333333, 0.531082520000000 ] mass: 12.010700 reduced_to: 136 - symbol: C # 142 coordinates: [ 0.222222223333333, 0.777777776666667, 0.531082520000000 ] mass: 12.010700 reduced_to: 136 - symbol: C # 143 coordinates: [ 0.555555556666667, 0.777777776666667, 0.531082520000000 ] mass: 12.010700 reduced_to: 136 - 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