# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a040368e-b06c-4f33-8c7e-f0c1e48f5550/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 LiAlSiO4 / P6_422 (181) / materials id 6327](https://mdr.nims.go.jp/datasets/92344399-a70c-4ad7-a8cb-ab8d60aee928) ## 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_422" number: 181 Hall_symbol: "P 64 2c (0 0 -1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.256914440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.628457220000000, 4.552621450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.395992590000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666670000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 - symbol: O # 4 coordinates: [ 0.398368710000000, 0.193513760000000, 0.077859090000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.204854940000000, 0.398368710000000, 0.744525760000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.193513760000000, 0.795145060000000, 0.411192420000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.601631290000000, 0.806486240000000, 0.077859090000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.806486240000000, 0.601631290000000, 0.255474240000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.795145060000000, 0.193513760000000, 0.922140910000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.204854940000000, 0.806486240000000, 0.922140910000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.601631290000000, 0.795145060000000, 0.588807580000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.398368710000000, 0.204854940000000, 0.588807580000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.806486240000000, 0.204854940000000, 0.411192420000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.193513760000000, 0.398368710000000, 0.255474240000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.795145060000000, 0.601631290000000, 0.744525760000000 ] mass: 15.999400 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666670000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333330000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333330000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666670000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.190225656402351, 0.109826833944210, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.219653667888421, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087750144807702 ] # c*unit_cell: lattice: - [ 5.256914440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.628457220000000, 4.552621450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.395992590000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.398368710000000, 0.193513760000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.204854940000000, 0.398368710000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.193513760000000, 0.795145060000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.601631290000000, 0.806486240000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.806486240000000, 0.601631290000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.795145060000000, 0.193513760000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.204854940000000, 0.806486240000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.601631290000000, 0.795145060000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.398368710000000, 0.204854940000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.806486240000000, 0.204854940000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.193513760000000, 0.398368710000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.795145060000000, 0.601631290000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 21supercell: lattice: - [ 10.513828880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.256914440000000, 9.105242900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.395992590000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.199184355000000, 0.096756880000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.699184355000000, 0.096756880000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.199184355000000, 0.596756880000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.699184355000000, 0.596756880000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.102427470000000, 0.199184355000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.602427470000000, 0.199184355000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.102427470000000, 0.699184355000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.602427470000000, 0.699184355000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.096756880000000, 0.397572530000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.596756880000000, 0.397572530000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.096756880000000, 0.897572530000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.596756880000000, 0.897572530000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.300815645000000, 0.403243120000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.800815645000000, 0.403243120000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.300815645000000, 0.903243120000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.800815645000000, 0.903243120000000, 0.077859090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.403243120000000, 0.300815645000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.903243120000000, 0.300815645000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.403243120000000, 0.800815645000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.903243120000000, 0.800815645000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.397572530000000, 0.096756880000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.897572530000000, 0.096756880000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.397572530000000, 0.596756880000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.897572530000000, 0.596756880000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.102427470000000, 0.403243120000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.602427470000000, 0.403243120000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.102427470000000, 0.903243120000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.602427470000000, 0.903243120000000, 0.922140910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.300815645000000, 0.397572530000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.800815645000000, 0.397572530000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.300815645000000, 0.897572530000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.800815645000000, 0.897572530000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.199184355000000, 0.102427470000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.699184355000000, 0.102427470000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.199184355000000, 0.602427470000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.699184355000000, 0.602427470000000, 0.588807580000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.403243120000000, 0.102427470000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.903243120000000, 0.102427470000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.403243120000000, 0.602427470000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.903243120000000, 0.602427470000000, 0.411192420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.096756880000000, 0.199184355000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.596756880000000, 0.199184355000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.096756880000000, 0.699184355000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.596756880000000, 0.699184355000000, 0.255474240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.397572530000000, 0.300815645000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.897572530000000, 0.300815645000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.397572530000000, 0.800815645000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.897572530000000, 0.800815645000000, 0.744525760000000 ] mass: 15.999400 reduced_to: 57 - symbol: Al # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 81born_effective_charge:- # 1 (Li) - [ 0.972193300000000, 0.166970130000000, 0.000000000000000 ] - [ 0.166970130000000, 1.164993800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.897453200000000 ]- # 2 (Li) - [ 1.261394049253190, 0.000000000451755, 0.000000000000000 ] - [ 0.000000000410587, 0.875793050746810, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.897453200000000 ]- # 3 (Li) - [ 0.972193300746810, -0.166970130390003, 0.000000000000000 ] - [ -0.166970130472339, 1.164993799253190, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.897453200000000 ]- # 4 (O) - [ -1.582315500000000, 0.366296230000000, 0.332516040000000 ] - [ 0.372356260000000, -1.816345650000000, -0.615776290000000 ] - [ 0.344660100000000, -0.596749160000000, -1.632537850000000 ]- # 5 (O) - [ -2.077684022953992, -0.086355109867896, 0.699535930122391 ] - [ -0.080295079979501, -1.320977127046008, -0.019920807158697 ] - [ 0.689129982310736, 0.000109822234088, -1.632537850000000 ]- # 6 (O) - [ -1.437992202046008, -0.289031164994392, -0.367019890122391 ] - [ -0.282971135155970, -1.960668947953992, -0.595855482841303 ] - [ -0.344469882310736, -0.596858982234088, -1.632537850000000 ]- # 7 (O) - [ -1.582315500000000, 0.366296230000000, -0.332516040000000 ] - [ 0.372356260000000, -1.816345650000000, 0.615776290000000 ] - [ -0.344660100000000, 0.596749160000000, -1.632537850000000 ]- # 8 (O) - [ -2.077684022953992, 0.086355109867895, -0.699535930122391 ] - [ 0.080295079979501, -1.320977127046008, -0.019920807158697 ] - [ -0.689129982310736, 0.000109822234088, -1.632537850000000 ]- # 9 (O) - [ -1.582315500000000, -0.366296230000000, 0.332516040000000 ] - [ -0.372356260000000, -1.816345650000000, 0.615776290000000 ] - [ 0.344660100000000, 0.596749160000000, -1.632537850000000 ]- # 10 (O) - [ -1.582315500000000, -0.366296230000000, -0.332516040000000 ] - [ -0.372356260000000, -1.816345650000000, -0.615776290000000 ] - [ -0.344660100000000, -0.596749160000000, -1.632537850000000 ]- # 11 (O) - [ -1.437992202046008, 0.289031164994392, -0.367019890122391 ] - [ 0.282971135155970, -1.960668947953992, 0.595855482841303 ] - [ -0.344469882310735, 0.596858982234088, -1.632537850000000 ]- # 12 (O) - [ -1.437992202046008, 0.289031164994392, 0.367019890122391 ] - [ 0.282971135155970, -1.960668947953992, -0.595855482841303 ] - [ 0.344469882310735, -0.596858982234088, -1.632537850000000 ]- # 13 (O) - [ -1.437992202046008, -0.289031164994392, 0.367019890122391 ] - [ -0.282971135155970, -1.960668947953992, 0.595855482841303 ] - [ 0.344469882310736, 0.596858982234088, -1.632537850000000 ]- # 14 (O) - [ -2.077684022953992, 0.086355109867895, 0.699535930122391 ] - [ 0.080295079979501, -1.320977127046008, 0.019920807158697 ] - [ 0.689129982310736, -0.000109822234088, -1.632537850000000 ]- # 15 (O) - [ -2.077684022953992, -0.086355109867896, -0.699535930122391 ] - [ -0.080295079979501, -1.320977127046008, 0.019920807158697 ] - [ -0.689129982310736, -0.000109822234088, -1.632537850000000 ]- # 16 (Al) - [ 2.695895140000000, -0.073021450000000, 0.000000000000000 ] - [ -0.073021450000000, 2.611577230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.750036240000000 ]- # 17 (Al) - [ 2.695895138221175, 0.073021451009001, 0.000000000000000 ] - [ 0.073021451045009, 2.611577231778826, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.750036240000000 ]- # 18 (Al) - 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