# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dbc9d526-e2d7-4bad-81e9-75f03f93c76f/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 SrBiIO2 / Cmcm (63) / materials id 552547](https://mdr.nims.go.jp/datasets/6c9eef50-36c2-4cd9-b7cc-cdb2b4db4cef) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.931796535000000, -6.697521960000000, 0.000000000000000 ] # a - [ 2.931796535000000, 6.697521960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.747712470000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.575732640000000, 0.424267360000000, 0.750000000000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.424267360000000, 0.575732640000000, 0.250000000000000 ] mass: 208.980400 - symbol: O # 3 coordinates: [ 0.267098960000000, 0.267098960000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.267098960000000, 0.267098960000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.732901040000000, 0.732901040000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.732901040000000, 0.732901040000000, 0.000000000000000 ] mass: 15.999400 - symbol: Sr # 7 coordinates: [ 0.905940440000000, 0.094059560000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.094059560000000, 0.905940440000000, 0.250000000000000 ] mass: 87.620000 - symbol: I # 9 coordinates: [ 0.244814480000000, 0.755185520000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.755185520000000, 0.244814480000000, 0.250000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.170543894854559, -0.074654477131419, 0.000000000000000 ] # a* - [ 0.170543894854559, 0.074654477131420, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173982259067319 ] # c*unit_cell: lattice: - [ 5.863593070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.395043920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.747712470000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.424267360000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.500000000000000, 0.075732640000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.500000000000000, 0.924267360000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.575732640000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.767098960000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.767098960000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.732901040000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.732901040000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.267098960000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 10 coordinates: [ 0.267098960000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 11 coordinates: [ 0.232901040000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.232901040000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.094059560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.405940440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.500000000000000, 0.594059560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.905940440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 14 - symbol: I # 17 coordinates: [ 0.500000000000000, 0.255185520000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.244814480000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.755185520000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.500000000000000, 0.744814480000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 11.727186140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.395043920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.243137409999999 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.424267360000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.500000000000000, 0.424267360000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.000000000000000, 0.424267360000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.500000000000000, 0.424267360000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.000000000000000, 0.424267360000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.424267360000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 7 coordinates: [ 0.250000000000000, 0.075732640000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.750000000000000, 0.075732640000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 9 coordinates: [ 0.250000000000000, 0.075732640000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 10 coordinates: [ 0.750000000000000, 0.075732640000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 11 coordinates: [ 0.250000000000000, 0.075732640000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 12 coordinates: [ 0.750000000000000, 0.075732640000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 13 coordinates: [ 0.250000000000000, 0.924267360000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 14 coordinates: [ 0.750000000000000, 0.924267360000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 15 coordinates: [ 0.250000000000000, 0.924267360000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 16 coordinates: [ 0.750000000000000, 0.924267360000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 17 coordinates: [ 0.250000000000000, 0.924267360000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 1 - 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symbol: O # 27 coordinates: [ 0.383549480000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.883549480000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.383549480000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.883549480000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.383549480000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.883549480000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.383549480000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.883549480000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 35 coordinates: [ 0.383549480000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 36 coordinates: [ 0.883549480000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 37 coordinates: [ 0.366450520000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.866450520000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.366450520000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.866450520000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.366450520000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.866450520000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.366450520000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.866450520000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.366450520000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.866450520000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 47 coordinates: [ 0.366450520000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 48 coordinates: [ 0.866450520000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.133549480000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.633549480000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 51 coordinates: [ 0.133549480000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 52 coordinates: [ 0.633549480000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 53 coordinates: [ 0.133549480000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.633549480000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.133549480000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.633549480000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 57 coordinates: [ 0.133549480000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 58 coordinates: [ 0.633549480000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 59 coordinates: [ 0.133549480000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 60 coordinates: [ 0.633549480000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 61 coordinates: [ 0.116450520000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.616450520000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.116450520000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.616450520000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.116450520000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.616450520000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.116450520000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.616450520000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 69 coordinates: [ 0.116450520000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 70 coordinates: [ 0.616450520000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 71 coordinates: [ 0.116450520000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.616450520000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.094059560000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.500000000000000, 0.094059560000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.000000000000000, 0.094059560000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.500000000000000, 0.094059560000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.000000000000000, 0.094059560000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.500000000000000, 0.094059560000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.250000000000000, 0.405940440000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 80 coordinates: [ 0.750000000000000, 0.405940440000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 81 coordinates: [ 0.250000000000000, 0.405940440000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 82 coordinates: [ 0.750000000000000, 0.405940440000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 83 coordinates: [ 0.250000000000000, 0.405940440000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 84 coordinates: [ 0.750000000000000, 0.405940440000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 85 coordinates: [ 0.250000000000000, 0.594059560000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 86 coordinates: [ 0.750000000000000, 0.594059560000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 87 coordinates: [ 0.250000000000000, 0.594059560000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 88 coordinates: [ 0.750000000000000, 0.594059560000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 89 coordinates: [ 0.250000000000000, 0.594059560000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 90 coordinates: [ 0.750000000000000, 0.594059560000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 91 coordinates: [ 0.000000000000000, 0.905940440000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.905940440000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 93 coordinates: [ 0.000000000000000, 0.905940440000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 94 coordinates: [ 0.500000000000000, 0.905940440000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 95 coordinates: [ 0.000000000000000, 0.905940440000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 96 coordinates: [ 0.500000000000000, 0.905940440000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 79 - symbol: I # 97 coordinates: [ 0.250000000000000, 0.255185520000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.750000000000000, 0.255185520000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.250000000000000, 0.255185520000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.750000000000000, 0.255185520000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.250000000000000, 0.255185520000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.750000000000000, 0.255185520000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.000000000000000, 0.244814480000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 103 - symbol: I # 104 coordinates: [ 0.500000000000000, 0.244814480000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 103 - symbol: I # 105 coordinates: [ 0.000000000000000, 0.244814480000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 103 - symbol: I # 106 coordinates: [ 0.500000000000000, 0.244814480000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 103 - symbol: I # 107 coordinates: [ 0.000000000000000, 0.244814480000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 108 coordinates: [ 0.500000000000000, 0.244814480000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 109 coordinates: [ 0.000000000000000, 0.755185520000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.500000000000000, 0.755185520000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.000000000000000, 0.755185520000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.500000000000000, 0.755185520000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.000000000000000, 0.755185520000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 114 coordinates: [ 0.500000000000000, 0.755185520000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 115 coordinates: [ 0.250000000000000, 0.744814480000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 103 - symbol: I # 116 coordinates: [ 0.750000000000000, 0.744814480000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 103 - symbol: I # 117 coordinates: [ 0.250000000000000, 0.744814480000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 103 - symbol: I # 118 coordinates: [ 0.750000000000000, 0.744814480000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 103 - symbol: I # 119 coordinates: [ 0.250000000000000, 0.744814480000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 120 coordinates: [ 0.750000000000000, 0.744814480000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 103born_effective_charge:- # 1 (Bi) - [ 3.165394150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.085716190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.123450610000000 ]- # 2 (Bi) - [ 3.165394150000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.085716190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.123450610000000 ]- # 3 (O) - [ -2.453191050000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.056404400000000, -0.482931360000000 ] - [ 0.000000000000000, -1.052974080000000, -3.100882680000000 ]- # 4 (O) - [ -2.453191050000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.056404400000000, 0.482931360000000 ] - [ -0.000000000000000, 1.052974080000000, -3.100882680000000 ]- # 5 (O) - [ -2.453191050000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.056404400000000, 0.482931360000000 ] - [ -0.000000000000000, 1.052974080000000, -3.100882680000000 ]- # 6 (O) - [ -2.453191050000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.056404400000000, -0.482931360000000 ] - [ 0.000000000000000, -1.052974080000000, -3.100882680000000 ]- # 7 (Sr) - [ 3.271254060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.429588050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.569980750000000 ]- # 8 (Sr) - [ 3.271254060000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.429588050000000, 0.000000000000000 ] - 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