# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c03cfb5-e820-43f1-9ba3-7dfae1b1af13/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 Hg3AsSe4Br / P6_3mc (186) / materials id 567949](https://mdr.nims.go.jp/datasets/f18248f1-2243-41a0-bbdb-bc0da5cb5d38) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.751847860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.875923930000000, 6.713297170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.350081670000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.497969500000000, 0.502030500000000, 0.242510060000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.502030500000000, 0.004061000000000, 0.742510060000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.502030500000000, 0.497969500000000, 0.742510060000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.004061000000000, 0.502030500000000, 0.242510060000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.497969500000000, 0.995939000000000, 0.242510060000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.995939000000000, 0.497969500000000, 0.742510060000000 ] mass: 200.590000 - symbol: As # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223990200000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723990200000000 ] mass: 74.921600 - symbol: Se # 9 coordinates: [ 0.849759620000000, 0.699519230000000, 0.368477110000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.099399440000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.150240380000000, 0.849759620000000, 0.868477110000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.150240380000000, 0.300480770000000, 0.868477110000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.699519230000000, 0.849759620000000, 0.868477110000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.849759620000000, 0.150240380000000, 0.368477110000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.599399440000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.300480770000000, 0.150240380000000, 0.368477110000000 ] mass: 78.960000 - symbol: Br # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527748850000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027748850000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.129001499779177, 0.074479050657011, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148958101314022, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106950937467052 ] # c*unit_cell: lattice: - [ 7.751847860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.875923930000000, 6.713297170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.350081670000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.497969500000000, 0.502030500000000, 0.242510060000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.502030500000000, 0.004061000000000, 0.742510060000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.502030500000000, 0.497969500000000, 0.742510060000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.004061000000000, 0.502030500000000, 0.242510060000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.497969500000000, 0.995939000000000, 0.242510060000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.995939000000000, 0.497969500000000, 0.742510060000000 ] mass: 200.590000 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223990200000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723990200000000 ] mass: 74.921600 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.849759620000000, 0.699519230000000, 0.368477110000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.099399440000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.150240380000000, 0.849759620000000, 0.868477110000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.150240380000000, 0.300480770000000, 0.868477110000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.699519230000000, 0.849759620000000, 0.868477110000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.849759620000000, 0.150240380000000, 0.368477110000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.599399440000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.300480770000000, 0.150240380000000, 0.368477110000000 ] mass: 78.960000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527748850000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027748850000000 ] mass: 79.904000 reduced_to: 18supercell: lattice: - [ 15.503695720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.751847860000000, 13.426594339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.700163340000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.248984750000000, 0.251015250000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.748984750000000, 0.251015250000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.248984750000000, 0.751015250000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.748984750000000, 0.751015250000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.248984750000000, 0.251015250000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 6 coordinates: [ 0.748984750000000, 0.251015250000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 7 coordinates: [ 0.248984750000000, 0.751015250000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 8 coordinates: [ 0.748984750000000, 0.751015250000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 9 coordinates: [ 0.251015250000000, 0.002030500000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.751015250000000, 0.002030500000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.251015250000000, 0.502030500000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.751015250000000, 0.502030500000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.251015250000000, 0.002030500000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 14 coordinates: [ 0.751015250000000, 0.002030500000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 15 coordinates: [ 0.251015250000000, 0.502030500000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 16 coordinates: [ 0.751015250000000, 0.502030500000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 17 coordinates: [ 0.251015250000000, 0.248984750000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.751015250000000, 0.248984750000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.251015250000000, 0.748984750000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.751015250000000, 0.748984750000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.251015250000000, 0.248984750000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 22 coordinates: [ 0.751015250000000, 0.248984750000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 23 coordinates: [ 0.251015250000000, 0.748984750000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 24 coordinates: [ 0.751015250000000, 0.748984750000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 25 coordinates: [ 0.002030500000000, 0.251015250000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.502030500000000, 0.251015250000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.002030500000000, 0.751015250000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.502030500000000, 0.751015250000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.002030500000000, 0.251015250000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 30 coordinates: [ 0.502030500000000, 0.251015250000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 31 coordinates: [ 0.002030500000000, 0.751015250000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 32 coordinates: [ 0.502030500000000, 0.751015250000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 33 coordinates: [ 0.248984750000000, 0.497969500000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.748984750000000, 0.497969500000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 35 coordinates: [ 0.248984750000000, 0.997969500000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 36 coordinates: [ 0.748984750000000, 0.997969500000000, 0.121255030000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 37 coordinates: [ 0.248984750000000, 0.497969500000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 38 coordinates: [ 0.748984750000000, 0.497969500000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 39 coordinates: [ 0.248984750000000, 0.997969500000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 40 coordinates: [ 0.748984750000000, 0.997969500000000, 0.621255030000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 41 coordinates: [ 0.497969500000000, 0.248984750000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.997969500000000, 0.248984750000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 43 coordinates: [ 0.497969500000000, 0.748984750000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 44 coordinates: [ 0.997969500000000, 0.748984750000000, 0.371255030000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 45 coordinates: [ 0.497969500000000, 0.248984750000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 46 coordinates: [ 0.997969500000000, 0.248984750000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 47 coordinates: [ 0.497969500000000, 0.748984750000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 48 coordinates: [ 0.997969500000000, 0.748984750000000, 0.871255030000000 ] mass: 200.590000 reduced_to: 41 - symbol: As # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111995100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.111995100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.111995100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.111995100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611995100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.611995100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.611995100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.611995100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361995100000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.361995100000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.361995100000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.361995100000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861995100000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.861995100000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.861995100000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.861995100000000 ] mass: 74.921600 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.424879810000000, 0.349759615000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.924879810000000, 0.349759615000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.424879810000000, 0.849759615000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.924879810000000, 0.849759615000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.424879810000000, 0.349759615000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.924879810000000, 0.349759615000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.424879810000000, 0.849759615000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.924879810000000, 0.849759615000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.049699720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.049699720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.049699720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.049699720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.549699720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.549699720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.549699720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.549699720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.075120190000000, 0.424879810000000, 0.434238555000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.575120190000000, 0.424879810000000, 0.434238555000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.075120190000000, 0.924879810000000, 0.434238555000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.575120190000000, 0.924879810000000, 0.434238555000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.075120190000000, 0.424879810000000, 0.934238555000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.575120190000000, 0.424879810000000, 0.934238555000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.075120190000000, 0.924879810000000, 0.934238555000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.575120190000000, 0.924879810000000, 0.934238555000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.075120190000000, 0.150240385000000, 0.434238555000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.575120190000000, 0.150240385000000, 0.434238555000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.075120190000000, 0.650240385000000, 0.434238555000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.575120190000000, 0.650240385000000, 0.434238555000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.075120190000000, 0.150240385000000, 0.934238555000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.575120190000000, 0.150240385000000, 0.934238555000000 ] mass: 78.960000 reduced_to: 89 - 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symbol: Se # 104 coordinates: [ 0.849759615000000, 0.924879810000000, 0.934238555000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.424879810000000, 0.075120190000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.924879810000000, 0.075120190000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.424879810000000, 0.575120190000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.924879810000000, 0.575120190000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.424879810000000, 0.075120190000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 110 coordinates: [ 0.924879810000000, 0.075120190000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 111 coordinates: [ 0.424879810000000, 0.575120190000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 112 coordinates: [ 0.924879810000000, 0.575120190000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.299699720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.299699720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.299699720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.299699720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.799699720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.799699720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.799699720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.799699720000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 121 coordinates: [ 0.150240385000000, 0.075120190000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.650240385000000, 0.075120190000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.150240385000000, 0.575120190000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.650240385000000, 0.575120190000000, 0.184238555000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.150240385000000, 0.075120190000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.650240385000000, 0.075120190000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.150240385000000, 0.575120190000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 128 coordinates: [ 0.650240385000000, 0.575120190000000, 0.684238555000000 ] mass: 78.960000 reduced_to: 121 - symbol: Br # 129 coordinates: [ 0.166666665000000, 0.333333335000000, 0.263874425000000 ] mass: 79.904000 reduced_to: 129 - symbol: Br # 130 coordinates: [ 0.666666665000000, 0.333333335000000, 0.263874425000000 ] mass: 79.904000 reduced_to: 129 - symbol: Br # 131 coordinates: [ 0.166666665000000, 0.833333335000000, 0.263874425000000 ] mass: 79.904000 reduced_to: 129 - symbol: Br # 132 coordinates: [ 0.666666665000000, 0.833333335000000, 0.263874425000000 ] mass: 79.904000 reduced_to: 129 - symbol: Br # 133 coordinates: [ 0.166666665000000, 0.333333335000000, 0.763874425000000 ] mass: 79.904000 reduced_to: 129 - symbol: Br # 134 coordinates: [ 0.666666665000000, 0.333333335000000, 0.763874425000000 ] mass: 79.904000 reduced_to: 129 - symbol: Br # 135 coordinates: [ 0.166666665000000, 0.833333335000000, 0.763874425000000 ] mass: 79.904000 reduced_to: 129 - symbol: Br # 136 coordinates: [ 0.666666665000000, 0.833333335000000, 0.763874425000000 ] mass: 79.904000 reduced_to: 129 - symbol: Br # 137 coordinates: [ 0.333333335000000, 0.166666665000000, 0.013874425000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 138 coordinates: [ 0.833333335000000, 0.166666665000000, 0.013874425000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 139 coordinates: [ 0.333333335000000, 0.666666665000000, 0.013874425000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 140 coordinates: [ 0.833333335000000, 0.666666665000000, 0.013874425000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 141 coordinates: [ 0.333333335000000, 0.166666665000000, 0.513874425000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 142 coordinates: [ 0.833333335000000, 0.166666665000000, 0.513874425000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 143 coordinates: [ 0.333333335000000, 0.666666665000000, 0.513874425000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 144 coordinates: [ 0.833333335000000, 0.666666665000000, 0.513874425000000 ] mass: 79.904000 reduced_to: 137born_effective_charge:- # 1 (Hg) - [ 3.060222860000000, 0.155532240000000, 0.585496390000000 ] - [ 0.155532240000000, 3.239816020000000, -0.338036500000000 ] - [ 0.092321750000000, -0.053301990000000, 1.772638560000000 ]- # 2 (Hg) - [ 3.329612600947498, -0.000000000476793, -0.000000001274160 ] - [ -0.000000000617284, 2.970426279052502, -0.676072997793091 ] - [ -0.000000002433113, -0.106603975785726, 1.772638560000000 ]- # 3 (Hg) - [ 3.060222860000000, 0.155532240000000, -0.585496390000000 ] - [ 0.155532240000000, 3.239816020000000, 0.338036500000000 ] - [ -0.092321750000000, 0.053301990000000, 1.772638560000000 ]- # 4 (Hg) - [ 3.060222859052502, -0.155532239312470, -0.585496391274160 ] - [ -0.155532239593453, 3.239816020947498, -0.338036497793091 ] - [ -0.092321752433112, -0.053301985785726, 1.772638560000000 ]- # 5 (Hg) - [ 3.329612600947498, -0.000000000476793, 0.000000001274160 ] - [ -0.000000000617284, 2.970426279052502, 0.676072997793091 ] - [ 0.000000002433113, 0.106603975785726, 1.772638560000000 ]- # 6 (Hg) - [ 3.060222859052502, -0.155532239312470, 0.585496391274160 ] - [ -0.155532239593453, 3.239816020947498, 0.338036497793091 ] - [ 0.092321752433112, 0.053301985785726, 1.772638560000000 ]- # 7 (As) - [ 2.375843830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.375843830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.286428170000000 ]- # 8 (As) - [ 2.375843830000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.375843830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.286428170000000 ]- # 9 (Se) - [ -2.088540030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.994264990000000, -0.034743420000000 ] - [ -0.000000000000000, -0.299954890000000, -0.634426950000000 ]- # 10 (Se) - [ -2.292920080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.292920080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.220786780000000 ]- # 11 (Se) - [ -2.767833750000000, 0.392190411923691, 0.030088684320763 ] - [ 0.392190412277954, -2.314971270000000, -0.017371710000000 ] - [ 0.259768554846690, -0.149977445000000, -0.634426950000000 ]- # 12 (Se) - [ -2.088540030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.994264990000000, 0.034743420000000 ] - [ 0.000000000000000, 0.299954890000000, -0.634426950000000 ]- # 13 (Se) - [ -2.767833750000000, -0.392190411923691, -0.030088684320763 ] - [ -0.392190412277954, -2.314971270000000, -0.017371710000000 ] - [ -0.259768554846690, -0.149977445000000, -0.634426950000000 ]- # 14 (Se) - [ -2.767833750000000, 0.392190411923691, -0.030088684320763 ] - [ 0.392190412277954, -2.314971270000000, 0.017371710000000 ] - [ -0.259768554846690, 0.149977445000000, -0.634426950000000 ]- # 15 (Se) - [ -2.292920080000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.292920080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.220786780000000 ]- # 16 (Se) - [ -2.767833750000000, -0.392190411923691, 0.030088684320763 ] - [ -0.392190412277954, -2.314971270000000, 0.017371710000000 ] - [ 0.259768554846690, 0.149977445000000, -0.634426950000000 ]- # 17 (Br) - [ -1.908774520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.908774520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.480276240000000 ]- # 18 (Br) - [ -1.908774520000000, -0.000000000000000, 0.000000000000000 ] - 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