# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e0236cb0-a16e-42b8-b150-f8224ffcd7f9/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 BaAl2O4 / P6_322 (182) / materials id 619456](https://mdr.nims.go.jp/datasets/8baf4e52-bfaf-40f8-82c3-14298b2aef37) ## 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: "P6_322" number: 182 Hall_symbol: "P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.201055590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.600527800000000, 4.504246270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.902837110000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.553650190000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.053650190000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446349810000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.946349810000000 ] mass: 26.981539 - symbol: O # 7 coordinates: [ 0.349827120000000, 0.349827120000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.650172880000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.349827120000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.650172880000000, 0.650172880000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.650172880000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.349827120000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.192268662139026, 0.111006363992914, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.222012727558966, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112323744402418 ] # c*unit_cell: lattice: - [ 5.201055590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.600527800000000, 4.504246270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.902837110000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.553650190000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.053650190000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446349810000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.946349810000000 ] mass: 26.981539 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.349827120000000, 0.349827120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.650172880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.349827120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.650172880000000, 0.650172880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.650172880000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.349827120000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 10.402111180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.201055600000000, 9.008492540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.805674220000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.276825095000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.276825095000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.276825095000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.276825095000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.776825095000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.776825095000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.776825095000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.776825095000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.026825095000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.026825095000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.026825095000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.026825095000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.526825095000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.526825095000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.526825095000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.526825095000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.223174905000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.223174905000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.223174905000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.223174905000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.723174905000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.723174905000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.723174905000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.723174905000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.473174905000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.473174905000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.473174905000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.473174905000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.973174905000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.973174905000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.973174905000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.973174905000000 ] mass: 26.981539 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.174913560000000, 0.174913560000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.674913560000000, 0.174913560000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.174913560000000, 0.674913560000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.674913560000000, 0.674913560000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.174913560000000, 0.174913560000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.674913560000000, 0.174913560000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.174913560000000, 0.674913560000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.674913560000000, 0.674913560000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.325086440000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.325086440000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.825086440000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.825086440000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.325086440000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.325086440000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.825086440000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.825086440000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.174913560000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.174913560000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.674913560000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.674913560000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.174913560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.174913560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.674913560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.674913560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.325086440000000, 0.325086440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.825086440000000, 0.325086440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.325086440000000, 0.825086440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.825086440000000, 0.825086440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.325086440000000, 0.325086440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.825086440000000, 0.325086440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.325086440000000, 0.825086440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.825086440000000, 0.825086440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.325086440000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.825086440000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.325086440000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.825086440000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.325086440000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.825086440000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.325086440000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.825086440000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.174913560000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.674913560000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.174913560000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.674913560000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.174913560000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.674913560000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.174913560000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.674913560000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Ba) - [ 2.470179330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.470179330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.022414540000000 ]- # 2 (Ba) - [ 2.470179330000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.470179330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.022414540000000 ]- # 3 (Al) - [ 2.511451190000000, -0.020217290000000, 0.000000000000000 ] - [ 0.020217290000000, 2.511451190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.315102590000000 ]- # 4 (Al) - [ 2.511451190043634, -0.020217289997833, 0.000000000000000 ] - [ 0.020217290002167, 2.511451189956366, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.315102590000000 ]- # 5 (Al) - [ 2.511451189998749, 0.020217289997833, 0.000000000000000 ] - [ -0.020217290002167, 2.511451190001251, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.315102590000000 ]- # 6 (Al) - [ 2.511451189978808, 0.020217290036705, 0.000000000000000 ] - [ -0.020217289963295, 2.511451190021191, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.315102590000000 ]- # 7 (O) - [ -2.062707920000000, 0.176521480000000, 0.267158300000000 ] - [ 0.176521480000000, -1.858878470000000, -0.154243920000000 ] - [ 0.325705240000000, -0.188046010000000, -1.698618460000000 ]- # 8 (O) - [ -2.062707918493627, -0.176521481070745, -0.267158303432192 ] - [ -0.176521480668665, -1.858878471506373, -0.154243914648395 ] - [ -0.325705241334452, -0.188046006965555, -1.698618460000000 ]- # 9 (O) - [ -2.062707918493627, -0.176521481070745, 0.267158303432192 ] - [ -0.176521480668665, -1.858878471506373, 0.154243914648395 ] - [ 0.325705241334452, 0.188046006965555, -1.698618460000000 ]- # 10 (O) - [ -1.610702130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.610702130000000, 0.000000000000000 ] - 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