# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94cbfbdb-340a-43d7-b93c-a321e1644f51/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 Bi2Te2Se / R-3m (166) / materials id 29666](https://mdr.nims.go.jp/datasets/8fc78e3e-2283-4013-af45-d8f33c426c12) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.149463533333335, 1.240993353333332, 9.870872209999989 ] # a - [ -2.149463536666664, 1.240993353333332, 9.870872209999989 ] # b - [ 0.000000003333336, -2.481986706666668, 9.870872209999989 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Te # 2 coordinates: [ 0.212574370000000, 0.212574370000001, 0.212574370000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.787425630000000, 0.787425620000000, 0.787425630000000 ] mass: 127.600000 - symbol: Bi # 4 coordinates: [ 0.605480410000000, 0.605480420000001, 0.605480410000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.394519590000000, 0.394519600000000, 0.394519590000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.232616181599936, 0.134301015075295, 0.033769390003412 ] # a* - [ -0.232616181599936, 0.134301014450483, 0.033769390003412 ] # b* - [ 0.000000000000000, -0.268602029525777, 0.033769390003412 ] # c*unit_cell: lattice: - [ 4.298927070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.149463540000000, 3.722980060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.612616630000002 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212574370000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.120758960000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.545907710000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454092290000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.879241040000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.787425630000000 ] mass: 127.600000 reduced_to: 5 - symbol: Bi # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.272147080000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.061186260000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605480410000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.394519590000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.938813740000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.727852920000000 ] mass: 208.980400 reduced_to: 11supercell: lattice: - [ 12.896781210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.448390620000001, 11.168940180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.612616630000002 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 78.960000 reduced_to: 1 - symbol: Te # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212574370000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.212574370000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.212574370000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.212574370000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.212574370000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.212574370000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.212574370000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.212574370000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.212574370000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.120758960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.120758960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.120758960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.120758960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.120758960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.120758960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.120758960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.120758960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.120758960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.545907710000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.545907710000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.545907710000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.545907710000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.545907710000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.545907710000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.545907710000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.545907710000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.545907710000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.454092290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.454092290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.454092290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.454092290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.454092290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.454092290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.454092290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.454092290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.454092290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.879241040000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.879241040000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.879241040000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.879241040000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.879241040000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.879241040000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.879241040000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.879241040000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.879241040000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.787425630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.787425630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.787425630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.787425630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.787425630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.787425630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.787425630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.787425630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.787425630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Bi # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.272147080000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.272147080000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.272147080000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.272147080000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.272147080000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.272147080000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.272147080000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.272147080000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.272147080000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.061186260000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.061186260000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.061186260000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.061186260000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.061186260000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.061186260000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.061186260000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.061186260000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.061186260000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605480410000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.605480410000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.605480410000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.605480410000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.605480410000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.605480410000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.605480410000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.605480410000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.605480410000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.394519590000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.394519590000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.394519590000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.394519590000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.394519590000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.394519590000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.394519590000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.394519590000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.394519590000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.938813740000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.938813740000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.938813740000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.938813740000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.938813740000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.938813740000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.938813740000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.938813740000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 126 coordinates: [ 0.888888890000000, 0.777777776666667, 0.938813740000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 127 coordinates: [ 0.222222223333333, 0.111111110000000, 0.727852920000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 128 coordinates: [ 0.555555556666667, 0.111111110000000, 0.727852920000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 129 coordinates: [ 0.888888890000000, 0.111111110000000, 0.727852920000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 130 coordinates: [ 0.222222223333333, 0.444444443333333, 0.727852920000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 131 coordinates: [ 0.555555556666667, 0.444444443333333, 0.727852920000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 132 coordinates: [ 0.888888890000000, 0.444444443333333, 0.727852920000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 133 coordinates: [ 0.222222223333333, 0.777777776666667, 0.727852920000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 134 coordinates: [ 0.555555556666667, 0.777777776666667, 0.727852920000000 ] mass: 208.980400 reduced_to: 91 - 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