# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6bd33e3a-27f0-4229-9a14-b393b4d0f040/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 Bi4RuBr2 / C2/m (12) / materials id 541772](https://mdr.nims.go.jp/datasets/4908ca9f-c1d0-4b41-bd31-7511e170c4db) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.000571795000001, -3.356596090000000, 0.011513245000000 ] # a - [ 8.000571795000001, 3.356596090000000, 0.011513245000000 ] # b - [ -7.023415100000000, 0.000000000000000, 8.161133769999999 ] # c points: - symbol: Bi # 1 coordinates: [ 0.557208250000000, 0.557208250000000, 0.367380590000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.442791750000000, 0.442791750000000, 0.632619410000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.665923620000000, 0.665923620000000, 0.725139170000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.334076380000000, 0.334076380000000, 0.274860830000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.176172680000000, 0.176172680000000, 0.574796980000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.823827320000000, 0.823827320000000, 0.425203020000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.915824000000000, 0.915824000000000, 0.219229910000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.084176000000000, 0.084176000000000, 0.780770090000000 ] mass: 208.980400 - symbol: Ru # 9 coordinates: [ 0.209774890000000, 0.790225110000000, 0.500000000000000 ] mass: 101.070000 - symbol: Ru # 10 coordinates: [ 0.790225110000000, 0.209774890000000, 0.500000000000000 ] mass: 101.070000 - symbol: Br # 11 coordinates: [ 0.112021100000000, 0.112021100000000, 0.245868500000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.887978900000000, 0.887978900000000, 0.754131500000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.322749320000000, 0.322749320000000, 0.938393210000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.677250680000000, 0.677250680000000, 0.061606790000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.062418232008652, -0.148960430922745, 0.053716697405006 ] # a* - [ 0.062418232008652, 0.148960430922745, 0.053716697405006 ] # b* - [ -0.000176111902546, 0.000000000000000, 0.122380434036725 ] # c*unit_cell: lattice: - [ 16.001143590000002, 0.000000000000000, 0.023026490000000 ] # a - [ 0.000000000000000, 6.713192180000000, 0.000000000000000 ] # b - [ -7.023415100000000, 0.000000000000000, 8.161133769999999 ] # c points: - symbol: Bi # 1 coordinates: [ 0.557208250000000, 0.000000000000000, 0.367380590000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.442791750000000, 0.000000000000000, 0.632619410000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.165923620000000, 0.500000000000000, 0.725139170000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.834076380000000, 0.500000000000000, 0.274860830000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.176172680000000, 0.000000000000000, 0.574796980000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.823827320000000, 0.000000000000000, 0.425203020000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.415824000000000, 0.500000000000000, 0.219229910000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.584176000000000, 0.500000000000000, 0.780770090000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.057208250000000, 0.500000000000000, 0.367380590000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.942791750000000, 0.500000000000000, 0.632619410000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 11 coordinates: [ 0.665923620000000, 0.000000000000000, 0.725139170000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 12 coordinates: [ 0.334076380000000, 0.000000000000000, 0.274860830000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 13 coordinates: [ 0.676172680000000, 0.500000000000000, 0.574796980000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 14 coordinates: [ 0.323827320000000, 0.500000000000000, 0.425203020000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 15 coordinates: [ 0.915824000000000, 0.000000000000000, 0.219229910000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 16 coordinates: [ 0.084176000000000, 0.000000000000000, 0.780770090000000 ] mass: 208.980400 reduced_to: 8 - symbol: Ru # 17 coordinates: [ 0.000000000000000, 0.790225110000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 17 - symbol: Ru # 18 coordinates: [ 0.000000000000000, 0.209774890000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 18 - symbol: Ru # 19 coordinates: [ 0.500000000000000, 0.290225110000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 17 - symbol: Ru # 20 coordinates: [ 0.500000000000000, 0.709774890000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 18 - symbol: Br # 21 coordinates: [ 0.612021100000000, 0.500000000000000, 0.245868500000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.387978900000000, 0.500000000000000, 0.754131500000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.322749320000000, 0.000000000000000, 0.938393210000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.677250680000000, 0.000000000000000, 0.061606790000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.112021100000000, 0.000000000000000, 0.245868500000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 26 coordinates: [ 0.887978900000000, 0.000000000000000, 0.754131500000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 27 coordinates: [ 0.822749320000000, 0.500000000000000, 0.938393210000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 28 coordinates: [ 0.177250680000000, 0.500000000000000, 0.061606790000000 ] mass: 79.904000 reduced_to: 24supercell: lattice: - [ 16.001143590000002, 0.000000000000000, 0.023026490000000 ] # a - [ 0.000000000000000, 13.426384360000000, 0.000000000000000 ] # b - [ -14.046830200000000, 0.000000000000000, 16.322267539999999 ] # c points: - symbol: Bi # 1 coordinates: [ 0.557208250000000, 0.000000000000000, 0.183690295000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.557208250000000, 0.500000000000000, 0.183690295000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.557208250000000, 0.000000000000000, 0.683690295000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.557208250000000, 0.500000000000000, 0.683690295000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.442791750000000, 0.000000000000000, 0.316309705000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.442791750000000, 0.500000000000000, 0.316309705000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 7 coordinates: [ 0.442791750000000, 0.000000000000000, 0.816309705000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.442791750000000, 0.500000000000000, 0.816309705000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.165923620000000, 0.250000000000000, 0.362569585000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.165923620000000, 0.750000000000000, 0.362569585000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.165923620000000, 0.250000000000000, 0.862569585000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.165923620000000, 0.750000000000000, 0.862569585000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.834076380000000, 0.250000000000000, 0.137430415000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.834076380000000, 0.750000000000000, 0.137430415000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.834076380000000, 0.250000000000000, 0.637430415000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.834076380000000, 0.750000000000000, 0.637430415000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.176172680000000, 0.000000000000000, 0.287398490000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.176172680000000, 0.500000000000000, 0.287398490000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.176172680000000, 0.000000000000000, 0.787398490000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.176172680000000, 0.500000000000000, 0.787398490000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.823827320000000, 0.000000000000000, 0.212601510000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.823827320000000, 0.500000000000000, 0.212601510000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.823827320000000, 0.000000000000000, 0.712601510000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 24 coordinates: [ 0.823827320000000, 0.500000000000000, 0.712601510000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.415824000000000, 0.250000000000000, 0.109614955000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.415824000000000, 0.750000000000000, 0.109614955000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.415824000000000, 0.250000000000000, 0.609614955000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.415824000000000, 0.750000000000000, 0.609614955000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.584176000000000, 0.250000000000000, 0.390385045000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.584176000000000, 0.750000000000000, 0.390385045000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.584176000000000, 0.250000000000000, 0.890385045000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.584176000000000, 0.750000000000000, 0.890385045000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.057208250000000, 0.250000000000000, 0.183690295000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 34 coordinates: [ 0.057208250000000, 0.750000000000000, 0.183690295000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 35 coordinates: [ 0.057208250000000, 0.250000000000000, 0.683690295000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 36 coordinates: [ 0.057208250000000, 0.750000000000000, 0.683690295000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 37 coordinates: [ 0.942791750000000, 0.250000000000000, 0.316309705000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 38 coordinates: [ 0.942791750000000, 0.750000000000000, 0.316309705000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 39 coordinates: [ 0.942791750000000, 0.250000000000000, 0.816309705000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 40 coordinates: [ 0.942791750000000, 0.750000000000000, 0.816309705000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 41 coordinates: [ 0.665923620000000, 0.000000000000000, 0.362569585000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 42 coordinates: [ 0.665923620000000, 0.500000000000000, 0.362569585000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 43 coordinates: [ 0.665923620000000, 0.000000000000000, 0.862569585000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 44 coordinates: [ 0.665923620000000, 0.500000000000000, 0.862569585000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 45 coordinates: [ 0.334076380000000, 0.000000000000000, 0.137430415000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 46 coordinates: [ 0.334076380000000, 0.500000000000000, 0.137430415000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 47 coordinates: [ 0.334076380000000, 0.000000000000000, 0.637430415000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 48 coordinates: [ 0.334076380000000, 0.500000000000000, 0.637430415000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 49 coordinates: [ 0.676172680000000, 0.250000000000000, 0.287398490000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 50 coordinates: [ 0.676172680000000, 0.750000000000000, 0.287398490000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 51 coordinates: [ 0.676172680000000, 0.250000000000000, 0.787398490000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 52 coordinates: [ 0.676172680000000, 0.750000000000000, 0.787398490000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 53 coordinates: [ 0.323827320000000, 0.250000000000000, 0.212601510000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 54 coordinates: [ 0.323827320000000, 0.750000000000000, 0.212601510000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 55 coordinates: [ 0.323827320000000, 0.250000000000000, 0.712601510000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 56 coordinates: [ 0.323827320000000, 0.750000000000000, 0.712601510000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 57 coordinates: [ 0.915824000000000, 0.000000000000000, 0.109614955000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 58 coordinates: [ 0.915824000000000, 0.500000000000000, 0.109614955000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 59 coordinates: [ 0.915824000000000, 0.000000000000000, 0.609614955000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 60 coordinates: [ 0.915824000000000, 0.500000000000000, 0.609614955000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 61 coordinates: [ 0.084176000000000, 0.000000000000000, 0.390385045000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 62 coordinates: [ 0.084176000000000, 0.500000000000000, 0.390385045000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 63 coordinates: [ 0.084176000000000, 0.000000000000000, 0.890385045000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 64 coordinates: [ 0.084176000000000, 0.500000000000000, 0.890385045000000 ] mass: 208.980400 reduced_to: 29 - symbol: Ru # 65 coordinates: [ 0.000000000000000, 0.395112555000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 66 coordinates: [ 0.000000000000000, 0.895112555000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 67 coordinates: [ 0.000000000000000, 0.395112555000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 68 coordinates: [ 0.000000000000000, 0.895112555000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 69 coordinates: [ 0.000000000000000, 0.104887445000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 70 coordinates: [ 0.000000000000000, 0.604887445000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 71 coordinates: [ 0.000000000000000, 0.104887445000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 72 coordinates: [ 0.000000000000000, 0.604887445000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 73 coordinates: [ 0.500000000000000, 0.145112555000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 74 coordinates: [ 0.500000000000000, 0.645112555000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 75 coordinates: [ 0.500000000000000, 0.145112555000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 76 coordinates: [ 0.500000000000000, 0.645112555000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 77 coordinates: [ 0.500000000000000, 0.354887445000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 78 coordinates: [ 0.500000000000000, 0.854887445000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 79 coordinates: [ 0.500000000000000, 0.354887445000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 80 coordinates: [ 0.500000000000000, 0.854887445000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 69 - symbol: Br # 81 coordinates: [ 0.612021100000000, 0.250000000000000, 0.122934250000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.612021100000000, 0.750000000000000, 0.122934250000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.612021100000000, 0.250000000000000, 0.622934250000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.612021100000000, 0.750000000000000, 0.622934250000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.387978900000000, 0.250000000000000, 0.377065750000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.387978900000000, 0.750000000000000, 0.377065750000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.387978900000000, 0.250000000000000, 0.877065750000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.387978900000000, 0.750000000000000, 0.877065750000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.322749320000000, 0.000000000000000, 0.469196605000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.322749320000000, 0.500000000000000, 0.469196605000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.322749320000000, 0.000000000000000, 0.969196605000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.322749320000000, 0.500000000000000, 0.969196605000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.677250680000000, 0.000000000000000, 0.030803395000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.677250680000000, 0.500000000000000, 0.030803395000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.677250680000000, 0.000000000000000, 0.530803395000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.677250680000000, 0.500000000000000, 0.530803395000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 97 coordinates: [ 0.112021100000000, 0.000000000000000, 0.122934250000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 98 coordinates: [ 0.112021100000000, 0.500000000000000, 0.122934250000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 99 coordinates: [ 0.112021100000000, 0.000000000000000, 0.622934250000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 100 coordinates: [ 0.112021100000000, 0.500000000000000, 0.622934250000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 101 coordinates: [ 0.887978900000000, 0.000000000000000, 0.377065750000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 102 coordinates: [ 0.887978900000000, 0.500000000000000, 0.377065750000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 103 coordinates: [ 0.887978900000000, 0.000000000000000, 0.877065750000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 104 coordinates: [ 0.887978900000000, 0.500000000000000, 0.877065750000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 105 coordinates: [ 0.822749320000000, 0.250000000000000, 0.469196605000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 106 coordinates: [ 0.822749320000000, 0.750000000000000, 0.469196605000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 107 coordinates: [ 0.822749320000000, 0.250000000000000, 0.969196605000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 108 coordinates: [ 0.822749320000000, 0.750000000000000, 0.969196605000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 109 coordinates: [ 0.177250680000000, 0.250000000000000, 0.030803395000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 110 coordinates: [ 0.177250680000000, 0.750000000000000, 0.030803395000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 111 coordinates: [ 0.177250680000000, 0.250000000000000, 0.530803395000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 112 coordinates: [ 0.177250680000000, 0.750000000000000, 0.530803395000000 ] mass: 79.904000 reduced_to: 93born_effective_charge:- # 1 (Bi) - [ 0.625192560000000, -0.000000000000000, -0.797019620000000 ] - [ -0.000000000000000, 1.953800490000000, -0.000000000000000 ] - [ -0.222477430000000, 0.000000000000000, 0.026602090000000 ]- # 2 (Bi) - [ 0.625192560000000, -0.000000000000000, -0.797019620000000 ] - [ -0.000000000000000, 1.953800490000000, -0.000000000000000 ] - [ -0.222477430000000, 0.000000000000000, 0.026602090000000 ]- # 3 (Bi) - [ 0.852292070000000, -0.000000000000000, 0.739886830000000 ] - [ -0.000000000000000, 1.792498910000000, 0.000000000000000 ] - [ 0.280416590000000, 0.000000000000000, 1.446408040000000 ]- # 4 (Bi) - [ 0.852292070000000, -0.000000000000000, 0.739886830000000 ] - [ -0.000000000000000, 1.792498910000000, 0.000000000000000 ] - [ 0.280416590000000, 0.000000000000000, 1.446408040000000 ]- # 5 (Bi) - [ 2.339330160000000, 0.000000000000000, -1.049257380000000 ] - [ -0.000000000000000, 3.223829360000000, -0.000000000000000 ] - [ 0.062808770000000, 0.000000000000000, 3.151427160000000 ]- # 6 (Bi) - [ 2.339330160000000, 0.000000000000000, -1.049257380000000 ] - 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