# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb6cf1b3-4806-4139-b19b-543f892079ce/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 / P6_3mc (186) / materials id 561118](https://mdr.nims.go.jp/datasets/3c967156-536e-4bed-8a03-4f86f5c97c85) ## 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: - [ 3.785763670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892881840000000, 3.278567520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.752179620000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750035100000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124947470000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000041250000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875166980000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250035100000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375166980000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500041250000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624947470000000 ] mass: 65.380000 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593715460000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.968802550000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218612550000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.343878620000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.843878620000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.468802550000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.718612550000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093715460000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264147497617040, 0.152505628836565, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305011256867450, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.040400482517184 ] # c*unit_cell: lattice: - [ 3.785763670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892881840000000, 3.278567520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.752179620000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124947470000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000041250000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875166980000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250035100000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375166980000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500041250000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624947470000000 ] mass: 65.380000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593715460000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.968802550000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218612550000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.343878620000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.843878620000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.468802550000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.718612550000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093715460000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 11.357291010000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.678645520000000, 9.835702560000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.752179620000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.750035100000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.124947470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.124947470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.124947470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.124947470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.124947470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.124947470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.124947470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.124947470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.124947470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000041250000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000041250000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000041250000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000041250000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000041250000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000041250000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000041250000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000041250000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000041250000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875166980000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875166980000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875166980000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875166980000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875166980000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875166980000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875166980000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875166980000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875166980000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.250035100000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.250035100000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.250035100000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.250035100000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.250035100000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.250035100000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.250035100000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.250035100000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.250035100000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375166980000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375166980000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375166980000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375166980000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375166980000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375166980000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375166980000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375166980000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375166980000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500041250000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500041250000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500041250000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500041250000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500041250000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500041250000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500041250000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500041250000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500041250000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.624947470000000 ] mass: 65.380000 reduced_to: 64 - symbol: Zn # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.624947470000000 ] mass: 65.380000 reduced_to: 64 - symbol: Zn # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.624947470000000 ] mass: 65.380000 reduced_to: 64 - symbol: Zn # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.624947470000000 ] mass: 65.380000 reduced_to: 64 - symbol: Zn # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.624947470000000 ] mass: 65.380000 reduced_to: 64 - symbol: Zn # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.624947470000000 ] mass: 65.380000 reduced_to: 64 - symbol: Zn # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.624947470000000 ] mass: 65.380000 reduced_to: 64 - symbol: Zn # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.624947470000000 ] mass: 65.380000 reduced_to: 64 - symbol: Zn # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.624947470000000 ] mass: 65.380000 reduced_to: 64 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593715460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.593715460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.593715460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.593715460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.593715460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.593715460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.593715460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.593715460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.593715460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.968802550000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.968802550000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.968802550000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.968802550000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.968802550000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.968802550000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.968802550000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.968802550000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.968802550000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.218612550000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.218612550000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.218612550000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.218612550000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.218612550000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.218612550000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.218612550000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.218612550000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.218612550000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.343878620000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.343878620000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.343878620000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.343878620000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.343878620000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.343878620000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.343878620000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.343878620000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.343878620000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.843878620000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.843878620000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.843878620000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.843878620000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.843878620000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.843878620000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.843878620000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.843878620000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.843878620000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.468802550000000 ] mass: 32.065000 reduced_to: 118 - symbol: S # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.468802550000000 ] mass: 32.065000 reduced_to: 118 - symbol: S # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.468802550000000 ] mass: 32.065000 reduced_to: 118 - symbol: S # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.468802550000000 ] mass: 32.065000 reduced_to: 118 - symbol: S # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.468802550000000 ] mass: 32.065000 reduced_to: 118 - symbol: S # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.468802550000000 ] mass: 32.065000 reduced_to: 118 - symbol: S # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.468802550000000 ] mass: 32.065000 reduced_to: 118 - symbol: S # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.468802550000000 ] mass: 32.065000 reduced_to: 118 - 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