# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79185c5c-c1e4-4096-9353-f41d03a7bc7f/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 Bi2Se3 / R-3m (166) / materials id 541837](https://mdr.nims.go.jp/datasets/ff1f9560-37e5-4b2d-aab4-74be7443c94f) ## 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: - [ 2.065721133333335, 1.192644653333332, 9.492875183333323 ] # a - [ -2.065721136666665, 1.192644653333332, 9.492875183333323 ] # b - [ 0.000000003333335, -2.385289306666668, 9.492875183333323 ] # c points: - symbol: Bi # 1 coordinates: [ 0.400366430000000, 0.400366430000001, 0.400366430000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.599633570000000, 0.599633570000002, 0.599633570000000 ] mass: 208.980400 - symbol: Se # 3 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.211000270000000, 0.211000260000002, 0.211000270000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.788999730000000, 0.788999740000002, 0.788999730000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.242046223727096, 0.139745452766890, 0.035114054161227 ] # a* - [ -0.242046223727096, 0.139745452090393, 0.035114054161227 ] # b* - [ -0.000000000000000, -0.279490904857283, 0.035114054161227 ] # c*unit_cell: lattice: - [ 4.131442270000000, -0.000000000000000, 0.000000000000000 ] # a - [ -2.065721140000000, 3.577933960000000, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 28.478625550000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599633570000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.932966900000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.266300230000000 ] mass: 208.980400 reduced_to: 2 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.544333600000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.455666400000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.877666930000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788999730000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211000270000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.122333070000000 ] mass: 78.960000 reduced_to: 9supercell: lattice: - [ 12.394326809999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.197163420000000, 10.733801880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.478625550000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.400366430000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599633570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.599633570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.599633570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.599633570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.599633570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.599633570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.599633570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.599633570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.599633570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.733699770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.932966900000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.932966900000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.932966900000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.932966900000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.932966900000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.932966900000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.932966900000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.932966900000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.932966900000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.067033100000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.266300230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.266300230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.266300230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.266300230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.266300230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.266300230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.266300230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.266300230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.266300230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Se # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.544333600000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.544333600000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.544333600000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.544333600000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.544333600000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.544333600000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.544333600000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.544333600000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.544333600000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.455666400000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.455666400000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.455666400000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.455666400000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.455666400000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.455666400000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.455666400000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.455666400000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.455666400000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.877666930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.877666930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.877666930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.877666930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.877666930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.877666930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.877666930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.877666930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.877666930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788999730000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.788999730000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.788999730000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.788999730000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.788999730000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.788999730000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.788999730000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.788999730000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.788999730000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211000270000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.211000270000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.211000270000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.211000270000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.211000270000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.211000270000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.211000270000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.211000270000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.211000270000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 127 coordinates: [ 0.222222223333333, 0.111111110000000, 0.122333070000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 128 coordinates: [ 0.555555556666667, 0.111111110000000, 0.122333070000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 129 coordinates: [ 0.888888890000000, 0.111111110000000, 0.122333070000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 130 coordinates: [ 0.222222223333333, 0.444444443333333, 0.122333070000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 131 coordinates: [ 0.555555556666667, 0.444444443333333, 0.122333070000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 132 coordinates: [ 0.888888890000000, 0.444444443333333, 0.122333070000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 133 coordinates: [ 0.222222223333333, 0.777777776666667, 0.122333070000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 134 coordinates: [ 0.555555556666667, 0.777777776666667, 0.122333070000000 ] mass: 78.960000 reduced_to: 73 - 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