# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44b6335d-19a4-472d-b50a-ce79d07d519d/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 ErAgS2 / I4_1/amd (141) / materials id 36029](https://mdr.nims.go.jp/datasets/23b84af2-7f90-4d6d-afa6-0caa7d42fb6b) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.666366790000000, 2.666366790000000, 5.748804545000000 ] # a - [ 2.666366790000000, -2.666366790000000, 5.748804545000000 ] # b - [ 2.666366790000000, 2.666366790000000, -5.748804545000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Er # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: S # 5 coordinates: [ 0.733277100000000, 0.733277100000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.016722900000000, 0.516722900000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.483277100000000, 0.983277100000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.266722900000000, 0.266722900000000, 0.000000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.187521087449488, 0.086974604213127 ] # a* - [ 0.187521087449488, 0.000000000000000, 0.086974604213127 ] # b* - [ 0.187521087449488, 0.187521087449488, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.332733580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.332733580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.497609089999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Er # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 6 - symbol: Er # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 6 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733277100000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.516722900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.483277100000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266722900000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233277100000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.016722900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.983277100000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766722900000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 15.998200740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.998200740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.497609089999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 10 - 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symbol: Er # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.733277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.733277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.733277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.733277100000000 ] mass: 32.065000 reduced_to: 73 - 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symbol: S # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.516722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.516722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.516722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.516722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.483277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.483277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.483277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.483277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.483277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.483277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.483277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.483277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.483277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.266722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.266722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.266722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.266722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.266722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.266722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.266722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.266722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.233277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.233277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.233277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.233277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.233277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.233277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.233277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.233277100000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.016722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.016722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.016722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.016722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.016722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.016722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.016722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.016722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.016722900000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.983277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.983277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.983277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.983277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.983277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.983277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.983277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.983277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.983277100000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.766722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.766722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 138 coordinates: [ 0.833333333333333, 0.166666666666667, 0.766722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.766722900000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766722900000000 ] mass: 32.065000 reduced_to: 100 - 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