# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f3e4139-b8b5-424a-b44c-caa895cce10b/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 BiTeIO3 / P2_1/c (14) / materials id 559332](https://mdr.nims.go.jp/datasets/3b91b45f-af2d-4097-a61c-ceb5d29dcef7) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.129874080000000, 0.000000000000000, 0.034833350000000 ] # a - [ 0.000000000000000, 6.999569480000000, 0.000000000000000 ] # b - [ -2.106237260000000, 0.000000000000000, 7.616240810000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.408390520000000, 0.134651320000000, 0.675259770000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.591609480000000, 0.865348680000000, 0.324740230000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.591609480000000, 0.634651320000000, 0.824740230000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.408390520000000, 0.365348680000000, 0.175259770000000 ] mass: 208.980400 - symbol: Te # 5 coordinates: [ 0.259997690000000, 0.813457930000000, 0.990118940000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.740002310000000, 0.186542070000000, 0.009881060000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.259997690000000, 0.686542070000000, 0.490118940000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.740002310000000, 0.313457930000000, 0.509881060000000 ] mass: 127.600000 - symbol: I # 9 coordinates: [ 0.131770430000000, 0.348032560000000, 0.846642810000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.131770430000000, 0.151967440000000, 0.346642810000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.868229570000000, 0.651967440000000, 0.153357190000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.868229570000000, 0.848032560000000, 0.653357190000000 ] mass: 126.904470 - symbol: O # 13 coordinates: [ 0.612921500000000, 0.506927100000000, 0.378833410000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.438319550000000, 0.651380640000000, 0.031884820000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.561680450000000, 0.151380640000000, 0.468115180000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.712332310000000, 0.125966140000000, 0.236907090000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.387078500000000, 0.006927100000000, 0.121166590000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.561680450000000, 0.348619360000000, 0.968115180000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.612921500000000, 0.993072900000000, 0.878833410000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.287667690000000, 0.625966140000000, 0.263092910000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.438319550000000, 0.848619360000000, 0.531884820000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.387078500000000, 0.493072900000000, 0.621166590000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.287667690000000, 0.874033860000000, 0.763092910000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.712332310000000, 0.374033860000000, 0.736907090000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.109415091043822, 0.000000000000000, 0.030258253029527 ] # a* - [ 0.000000000000000, 0.142865929519997, 0.000000000000000 ] # b* - [ -0.000500416709068, 0.000000000000000, 0.131159981492475 ] # c*unit_cell: lattice: - [ 9.129874080000000, 0.000000000000000, 0.034833350000000 ] # a - [ 0.000000000000000, 6.999569480000000, 0.000000000000000 ] # b - [ -2.106237260000000, 0.000000000000000, 7.616240810000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.408390520000000, 0.134651320000000, 0.675259770000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.591609480000000, 0.865348680000000, 0.324740230000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.591609480000000, 0.634651320000000, 0.824740230000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.408390520000000, 0.365348680000000, 0.175259770000000 ] mass: 208.980400 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.259997690000000, 0.813457930000000, 0.990118940000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.740002310000000, 0.186542070000000, 0.009881060000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.259997690000000, 0.686542070000000, 0.490118940000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.740002310000000, 0.313457930000000, 0.509881060000000 ] mass: 127.600000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.131770430000000, 0.348032560000000, 0.846642810000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.131770430000000, 0.151967440000000, 0.346642810000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.868229570000000, 0.651967440000000, 0.153357190000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.868229570000000, 0.848032560000000, 0.653357190000000 ] mass: 126.904470 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.612921500000000, 0.506927100000000, 0.378833410000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.438319550000000, 0.651380640000000, 0.031884820000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.561680450000000, 0.151380640000000, 0.468115180000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.712332310000000, 0.125966140000000, 0.236907090000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.387078500000000, 0.006927100000000, 0.121166590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.561680450000000, 0.348619360000000, 0.968115180000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.612921500000000, 0.993072900000000, 0.878833410000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.287667690000000, 0.625966140000000, 0.263092910000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.438319550000000, 0.848619360000000, 0.531884820000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.387078500000000, 0.493072900000000, 0.621166590000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.287667690000000, 0.874033860000000, 0.763092910000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.712332310000000, 0.374033860000000, 0.736907090000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 9.129874080000000, 0.000000000000000, 0.034833350000000 ] # a - [ 0.000000000000000, 13.999138960000000, 0.000000000000000 ] # b - [ -4.212474520000000, 0.000000000000000, 15.232481620000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.408390520000000, 0.067325660000000, 0.337629885000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.408390520000000, 0.567325660000000, 0.337629885000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.408390520000000, 0.067325660000000, 0.837629885000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.408390520000000, 0.567325660000000, 0.837629885000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.591609480000000, 0.432674340000000, 0.162370115000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.591609480000000, 0.932674340000000, 0.162370115000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 7 coordinates: [ 0.591609480000000, 0.432674340000000, 0.662370115000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.591609480000000, 0.932674340000000, 0.662370115000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.591609480000000, 0.317325660000000, 0.412370115000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.591609480000000, 0.817325660000000, 0.412370115000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.591609480000000, 0.317325660000000, 0.912370115000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.591609480000000, 0.817325660000000, 0.912370115000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.408390520000000, 0.182674340000000, 0.087629885000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.408390520000000, 0.682674340000000, 0.087629885000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.408390520000000, 0.182674340000000, 0.587629885000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.408390520000000, 0.682674340000000, 0.587629885000000 ] mass: 208.980400 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.259997690000000, 0.406728965000000, 0.495059470000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.259997690000000, 0.906728965000000, 0.495059470000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.259997690000000, 0.406728965000000, 0.995059470000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.259997690000000, 0.906728965000000, 0.995059470000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.740002310000000, 0.093271035000000, 0.004940530000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.740002310000000, 0.593271035000000, 0.004940530000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.740002310000000, 0.093271035000000, 0.504940530000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.740002310000000, 0.593271035000000, 0.504940530000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.259997690000000, 0.343271035000000, 0.245059470000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.259997690000000, 0.843271035000000, 0.245059470000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.259997690000000, 0.343271035000000, 0.745059470000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.259997690000000, 0.843271035000000, 0.745059470000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.740002310000000, 0.156728965000000, 0.254940530000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.740002310000000, 0.656728965000000, 0.254940530000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.740002310000000, 0.156728965000000, 0.754940530000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.740002310000000, 0.656728965000000, 0.754940530000000 ] mass: 127.600000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.131770430000000, 0.174016280000000, 0.423321405000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.131770430000000, 0.674016280000000, 0.423321405000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.131770430000000, 0.174016280000000, 0.923321405000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.131770430000000, 0.674016280000000, 0.923321405000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.131770430000000, 0.075983720000000, 0.173321405000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.131770430000000, 0.575983720000000, 0.173321405000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.131770430000000, 0.075983720000000, 0.673321405000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.131770430000000, 0.575983720000000, 0.673321405000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.868229570000000, 0.325983720000000, 0.076678595000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.868229570000000, 0.825983720000000, 0.076678595000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.868229570000000, 0.325983720000000, 0.576678595000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.868229570000000, 0.825983720000000, 0.576678595000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.868229570000000, 0.424016280000000, 0.326678595000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.868229570000000, 0.924016280000000, 0.326678595000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.868229570000000, 0.424016280000000, 0.826678595000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.868229570000000, 0.924016280000000, 0.826678595000000 ] mass: 126.904470 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.612921500000000, 0.253463550000000, 0.189416705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.612921500000000, 0.753463550000000, 0.189416705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.612921500000000, 0.253463550000000, 0.689416705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.612921500000000, 0.753463550000000, 0.689416705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.438319550000000, 0.325690320000000, 0.015942410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.438319550000000, 0.825690320000000, 0.015942410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.438319550000000, 0.325690320000000, 0.515942410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.438319550000000, 0.825690320000000, 0.515942410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.561680450000000, 0.075690320000000, 0.234057590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.561680450000000, 0.575690320000000, 0.234057590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.561680450000000, 0.075690320000000, 0.734057590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.561680450000000, 0.575690320000000, 0.734057590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.712332310000000, 0.062983070000000, 0.118453545000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.712332310000000, 0.562983070000000, 0.118453545000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.712332310000000, 0.062983070000000, 0.618453545000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.712332310000000, 0.562983070000000, 0.618453545000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.387078500000000, 0.003463550000000, 0.060583295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.387078500000000, 0.503463550000000, 0.060583295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.387078500000000, 0.003463550000000, 0.560583295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.387078500000000, 0.503463550000000, 0.560583295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.561680450000000, 0.174309680000000, 0.484057590000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.561680450000000, 0.674309680000000, 0.484057590000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.561680450000000, 0.174309680000000, 0.984057590000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.561680450000000, 0.674309680000000, 0.984057590000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.612921500000000, 0.496536450000000, 0.439416705000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.612921500000000, 0.996536450000000, 0.439416705000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.612921500000000, 0.496536450000000, 0.939416705000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.612921500000000, 0.996536450000000, 0.939416705000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.287667690000000, 0.312983070000000, 0.131546455000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.287667690000000, 0.812983070000000, 0.131546455000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.287667690000000, 0.312983070000000, 0.631546455000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.287667690000000, 0.812983070000000, 0.631546455000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.438319550000000, 0.424309680000000, 0.265942410000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.438319550000000, 0.924309680000000, 0.265942410000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.438319550000000, 0.424309680000000, 0.765942410000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.438319550000000, 0.924309680000000, 0.765942410000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.387078500000000, 0.246536450000000, 0.310583295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.387078500000000, 0.746536450000000, 0.310583295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.387078500000000, 0.246536450000000, 0.810583295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.387078500000000, 0.746536450000000, 0.810583295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.287667690000000, 0.437016930000000, 0.381546455000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.287667690000000, 0.937016930000000, 0.381546455000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.287667690000000, 0.437016930000000, 0.881546455000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.287667690000000, 0.937016930000000, 0.881546455000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.712332310000000, 0.187016930000000, 0.368453545000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.712332310000000, 0.687016930000000, 0.368453545000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.712332310000000, 0.187016930000000, 0.868453545000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.712332310000000, 0.687016930000000, 0.868453545000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Bi) - [ 4.200268630000000, -0.339275380000000, 0.002288910000000 ] - [ -0.004948220000000, 5.527325470000000, 0.189268410000000 ] - [ -0.073145570000000, -0.644441910000000, 5.265173030000000 ]- # 2 (Bi) - [ 4.200268630000000, -0.339275380000000, 0.002288910000000 ] - [ -0.004948220000000, 5.527325470000000, 0.189268410000000 ] - [ -0.073145570000000, -0.644441910000000, 5.265173030000000 ]- # 3 (Bi) - [ 4.200268630000000, 0.339275380000000, 0.002288910000000 ] - [ 0.004948220000000, 5.527325470000000, -0.189268410000000 ] - [ -0.073145570000000, 0.644441910000000, 5.265173030000000 ]- # 4 (Bi) - [ 4.200268630000000, 0.339275380000000, 0.002288910000000 ] - [ 0.004948220000000, 5.527325470000000, -0.189268410000000 ] - [ -0.073145570000000, 0.644441910000000, 5.265173030000000 ]- # 5 (Te) - [ 3.165813390000000, 0.482830900000000, -0.149942600000000 ] - [ 0.387315790000000, 4.439058130000000, -0.347973730000000 ] - [ 0.172771830000000, -0.151441990000000, 5.958684240000000 ]- # 6 (Te) - [ 3.165813390000000, 0.482830900000000, -0.149942600000000 ] - [ 0.387315790000000, 4.439058130000000, -0.347973730000000 ] - [ 0.172771830000000, -0.151441990000000, 5.958684240000000 ]- # 7 (Te) - [ 3.165813390000000, -0.482830900000000, -0.149942600000000 ] - [ -0.387315790000000, 4.439058130000000, 0.347973730000000 ] - [ 0.172771830000000, 0.151441990000000, 5.958684240000000 ]- # 8 (Te) - [ 3.165813390000000, -0.482830900000000, -0.149942600000000 ] - [ -0.387315790000000, 4.439058130000000, 0.347973730000000 ] - [ 0.172771830000000, 0.151441990000000, 5.958684240000000 ]- # 9 (I) - [ -1.371152460000000, 0.047683520000000, -0.539120510000000 ] - [ 0.140649450000000, -1.555244160000000, -0.141095830000000 ] - [ -0.478093630000000, -0.237520570000000, -1.787679700000000 ]- # 10 (I) - [ -1.371152460000000, -0.047683520000000, -0.539120510000000 ] - [ -0.140649450000000, -1.555244160000000, 0.141095830000000 ] - [ -0.478093630000000, 0.237520570000000, -1.787679700000000 ]- # 11 (I) - [ -1.371152460000000, 0.047683520000000, -0.539120510000000 ] - [ 0.140649450000000, -1.555244160000000, -0.141095830000000 ] - [ -0.478093630000000, -0.237520570000000, -1.787679700000000 ]- # 12 (I) - [ -1.371152460000000, -0.047683520000000, -0.539120510000000 ] - [ -0.140649450000000, -1.555244160000000, 0.141095830000000 ] - [ -0.478093630000000, 0.237520570000000, -1.787679700000000 ]- # 13 (O) - [ -1.654082640000000, -0.210302350000000, -0.742995320000000 ] - [ 0.677245310000000, -3.064490820000000, 0.682639590000000 ] - [ -1.519450810000000, 0.558698110000000, -2.772270210000000 ]- # 14 (O) - 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