# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/96d2a01a-d670-4f12-92a1-a606f8822559/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 Bi2TeSe2 / R-3m (166) / materials id 31406](https://mdr.nims.go.jp/datasets/f0c6c765-5384-498e-96c3-8ab3f58bb4e9) ## 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: - [ 2.108354870000002, 1.217259253333332, 9.694638776666658 ] # a - [ -2.108354869999998, 1.217259253333332, 9.694638776666658 ] # b - [ 0.000000000000002, -2.434518506666667, 9.694638776666658 ] # c points: - symbol: Se # 1 coordinates: [ 0.208717340000000, 0.208717340000001, 0.208717340000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.791282660000000, 0.791282650000000, 0.791282660000000 ] mass: 78.960000 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Bi # 4 coordinates: [ 0.594645890000000, 0.594645900000001, 0.594645890000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.405354100000000, 0.405354110000000, 0.405354100000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.237151727688043, 0.136919613640453, 0.034383264917060 ] # a* - [ -0.237151727688043, 0.136919613640453, 0.034383264917060 ] # b* - [ -0.000000000000000, -0.273839227280907, 0.034383264917060 ] # c*unit_cell: lattice: - [ 4.216709740000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.108354870000000, 3.651777760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.083916330000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124615990000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.457949320000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791282660000000 ] mass: 78.960000 reduced_to: 2 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 7 - symbol: Bi # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.261312560000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.072020770000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.594645890000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.405354110000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.927979230000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.738687440000000 ] mass: 208.980400 reduced_to: 11supercell: lattice: - [ 12.650129220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.325064610000000, 10.955333280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.083916330000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.208717340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.124615990000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.124615990000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.124615990000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.124615990000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.124615990000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.124615990000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.124615990000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.124615990000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.124615990000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.542050680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.457949320000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.457949320000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.457949320000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.457949320000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.457949320000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.457949320000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.457949320000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.457949320000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.457949320000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875384010000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791282660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.791282660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.791282660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.791282660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.791282660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.791282660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.791282660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.791282660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.791282660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Bi # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.261312560000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.261312560000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.261312560000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.261312560000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.261312560000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.261312560000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.261312560000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.261312560000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.261312560000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.072020770000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.072020770000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.072020770000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.072020770000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.072020770000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.072020770000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.072020770000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.072020770000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.072020770000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.594645890000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.594645890000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.594645890000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.594645890000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.594645890000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.594645890000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.594645890000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.594645890000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.594645890000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.405354110000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.405354110000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.405354110000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.405354110000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.405354110000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.405354110000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.405354110000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.405354110000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.405354110000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.927979230000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.927979230000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.927979230000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.927979230000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.927979230000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.927979230000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.927979230000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.927979230000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 126 coordinates: [ 0.888888890000000, 0.777777776666667, 0.927979230000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 127 coordinates: [ 0.222222223333333, 0.111111110000000, 0.738687440000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 128 coordinates: [ 0.555555556666667, 0.111111110000000, 0.738687440000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 129 coordinates: [ 0.888888890000000, 0.111111110000000, 0.738687440000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 130 coordinates: [ 0.222222223333333, 0.444444443333333, 0.738687440000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 131 coordinates: [ 0.555555556666667, 0.444444443333333, 0.738687440000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 132 coordinates: [ 0.888888890000000, 0.444444443333333, 0.738687440000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 133 coordinates: [ 0.222222223333333, 0.777777776666667, 0.738687440000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 134 coordinates: [ 0.555555556666667, 0.777777776666667, 0.738687440000000 ] mass: 208.980400 reduced_to: 91 - 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