# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94301342-09ce-40e4-aecb-4caa801ce64e/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 CaAl2O4 / P2_1/m (11) / materials id 558636](https://mdr.nims.go.jp/datasets/f37ff01c-e0ea-4bf6-bf7e-3765bcffefb7) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.561182900000000, 0.000000000000000, -0.012323170000000 ] # a - [ 0.000000000000000, 3.767260780000000, 0.000000000000000 ] # b - [ -1.375139850000000, 0.000000000000000, 6.898495690000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.268590630000000, 0.250000000000000, 0.571515370000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.731409370000000, 0.750000000000000, 0.428484630000000 ] mass: 40.078000 - symbol: Al # 3 coordinates: [ 0.153821740000000, 0.250000000000000, 0.129690050000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.846178260000000, 0.750000000000000, 0.870309950000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.655998590000000, 0.250000000000000, 0.113292530000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.344001410000000, 0.750000000000000, 0.886707470000000 ] mass: 26.981539 - symbol: O # 7 coordinates: [ 0.056736120000000, 0.750000000000000, 0.690981200000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.142077690000000, 0.750000000000000, 0.072399000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.541597550000000, 0.750000000000000, 0.694738760000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.356313950000000, 0.250000000000000, 0.924604140000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.458402450000000, 0.250000000000000, 0.305261240000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.857922310000000, 0.250000000000000, 0.927601000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.643686050000000, 0.750000000000000, 0.075395860000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.943263880000000, 0.250000000000000, 0.309018800000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.179897322902763, 0.000000000000000, 0.035860568557072 ] # a* - [ 0.000000000000000, 0.265444857257798, 0.000000000000000 ] # b* - [ 0.000321360683879, 0.000000000000000, 0.145023199381404 ] # c*unit_cell: lattice: - [ 5.561182900000000, 0.000000000000000, -0.012323170000000 ] # a - [ 0.000000000000000, 3.767260780000000, 0.000000000000000 ] # b - [ -1.375139850000000, 0.000000000000000, 6.898495690000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.268590630000000, 0.250000000000000, 0.571515370000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.731409370000000, 0.750000000000000, 0.428484630000000 ] mass: 40.078000 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.153821740000000, 0.250000000000000, 0.129690050000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.846178260000000, 0.750000000000000, 0.870309950000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.655998590000000, 0.250000000000000, 0.113292530000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.344001410000000, 0.750000000000000, 0.886707470000000 ] mass: 26.981539 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.056736120000000, 0.750000000000000, 0.690981200000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.142077690000000, 0.750000000000000, 0.072399000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.541597550000000, 0.750000000000000, 0.694738760000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.356313950000000, 0.250000000000000, 0.924604140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.458402450000000, 0.250000000000000, 0.305261240000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.857922310000000, 0.250000000000000, 0.927601000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.643686050000000, 0.750000000000000, 0.075395860000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.943263880000000, 0.250000000000000, 0.309018800000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 11.122365800000001, 0.000000000000000, -0.024646340000000 ] # a - [ 0.000000000000000, 7.534521560000000, 0.000000000000000 ] # b - [ -2.750279700000000, 0.000000000000000, 13.796991380000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.134295315000000, 0.125000000000000, 0.285757685000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.634295315000000, 0.125000000000000, 0.285757685000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.134295315000000, 0.625000000000000, 0.285757685000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.634295315000000, 0.625000000000000, 0.285757685000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.134295315000000, 0.125000000000000, 0.785757685000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.634295315000000, 0.125000000000000, 0.785757685000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.134295315000000, 0.625000000000000, 0.785757685000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.634295315000000, 0.625000000000000, 0.785757685000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.365704685000000, 0.375000000000000, 0.214242315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.865704685000000, 0.375000000000000, 0.214242315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.365704685000000, 0.875000000000000, 0.214242315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.865704685000000, 0.875000000000000, 0.214242315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.365704685000000, 0.375000000000000, 0.714242315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 14 coordinates: [ 0.865704685000000, 0.375000000000000, 0.714242315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 15 coordinates: [ 0.365704685000000, 0.875000000000000, 0.714242315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 16 coordinates: [ 0.865704685000000, 0.875000000000000, 0.714242315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.076910870000000, 0.125000000000000, 0.064845025000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.576910870000000, 0.125000000000000, 0.064845025000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.076910870000000, 0.625000000000000, 0.064845025000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.576910870000000, 0.625000000000000, 0.064845025000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.076910870000000, 0.125000000000000, 0.564845025000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.576910870000000, 0.125000000000000, 0.564845025000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 23 coordinates: [ 0.076910870000000, 0.625000000000000, 0.564845025000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 24 coordinates: [ 0.576910870000000, 0.625000000000000, 0.564845025000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 25 coordinates: [ 0.423089130000000, 0.375000000000000, 0.435154975000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.923089130000000, 0.375000000000000, 0.435154975000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.423089130000000, 0.875000000000000, 0.435154975000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.923089130000000, 0.875000000000000, 0.435154975000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.423089130000000, 0.375000000000000, 0.935154975000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 30 coordinates: [ 0.923089130000000, 0.375000000000000, 0.935154975000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 31 coordinates: [ 0.423089130000000, 0.875000000000000, 0.935154975000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.923089130000000, 0.875000000000000, 0.935154975000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 33 coordinates: [ 0.327999295000000, 0.125000000000000, 0.056646265000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.827999295000000, 0.125000000000000, 0.056646265000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.327999295000000, 0.625000000000000, 0.056646265000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.827999295000000, 0.625000000000000, 0.056646265000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.327999295000000, 0.125000000000000, 0.556646265000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 38 coordinates: [ 0.827999295000000, 0.125000000000000, 0.556646265000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 39 coordinates: [ 0.327999295000000, 0.625000000000000, 0.556646265000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 40 coordinates: [ 0.827999295000000, 0.625000000000000, 0.556646265000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 41 coordinates: [ 0.172000705000000, 0.375000000000000, 0.443353735000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.672000705000000, 0.375000000000000, 0.443353735000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.172000705000000, 0.875000000000000, 0.443353735000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.672000705000000, 0.875000000000000, 0.443353735000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.172000705000000, 0.375000000000000, 0.943353735000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 46 coordinates: [ 0.672000705000000, 0.375000000000000, 0.943353735000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 47 coordinates: [ 0.172000705000000, 0.875000000000000, 0.943353735000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.672000705000000, 0.875000000000000, 0.943353735000000 ] mass: 26.981539 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.028368060000000, 0.375000000000000, 0.345490600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.528368060000000, 0.375000000000000, 0.345490600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.028368060000000, 0.875000000000000, 0.345490600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.528368060000000, 0.875000000000000, 0.345490600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.028368060000000, 0.375000000000000, 0.845490600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.528368060000000, 0.375000000000000, 0.845490600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.028368060000000, 0.875000000000000, 0.845490600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.528368060000000, 0.875000000000000, 0.845490600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.071038845000000, 0.375000000000000, 0.036199500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.571038845000000, 0.375000000000000, 0.036199500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.071038845000000, 0.875000000000000, 0.036199500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.571038845000000, 0.875000000000000, 0.036199500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.071038845000000, 0.375000000000000, 0.536199500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.571038845000000, 0.375000000000000, 0.536199500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.071038845000000, 0.875000000000000, 0.536199500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.571038845000000, 0.875000000000000, 0.536199500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.270798775000000, 0.375000000000000, 0.347369380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.770798775000000, 0.375000000000000, 0.347369380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.270798775000000, 0.875000000000000, 0.347369380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.770798775000000, 0.875000000000000, 0.347369380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.270798775000000, 0.375000000000000, 0.847369380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.770798775000000, 0.375000000000000, 0.847369380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.270798775000000, 0.875000000000000, 0.847369380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.770798775000000, 0.875000000000000, 0.847369380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.178156975000000, 0.125000000000000, 0.462302070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.678156975000000, 0.125000000000000, 0.462302070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.178156975000000, 0.625000000000000, 0.462302070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.678156975000000, 0.625000000000000, 0.462302070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.178156975000000, 0.125000000000000, 0.962302070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.678156975000000, 0.125000000000000, 0.962302070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.178156975000000, 0.625000000000000, 0.962302070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.678156975000000, 0.625000000000000, 0.962302070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.229201225000000, 0.125000000000000, 0.152630620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.729201225000000, 0.125000000000000, 0.152630620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.229201225000000, 0.625000000000000, 0.152630620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.729201225000000, 0.625000000000000, 0.152630620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.229201225000000, 0.125000000000000, 0.652630620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.729201225000000, 0.125000000000000, 0.652630620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.229201225000000, 0.625000000000000, 0.652630620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.729201225000000, 0.625000000000000, 0.652630620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.428961155000000, 0.125000000000000, 0.463800500000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.928961155000000, 0.125000000000000, 0.463800500000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.428961155000000, 0.625000000000000, 0.463800500000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.928961155000000, 0.625000000000000, 0.463800500000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.428961155000000, 0.125000000000000, 0.963800500000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.928961155000000, 0.125000000000000, 0.963800500000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.428961155000000, 0.625000000000000, 0.963800500000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.928961155000000, 0.625000000000000, 0.963800500000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.321843025000000, 0.375000000000000, 0.037697930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.821843025000000, 0.375000000000000, 0.037697930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.321843025000000, 0.875000000000000, 0.037697930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.821843025000000, 0.875000000000000, 0.037697930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.321843025000000, 0.375000000000000, 0.537697930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.821843025000000, 0.375000000000000, 0.537697930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.321843025000000, 0.875000000000000, 0.537697930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.821843025000000, 0.875000000000000, 0.537697930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.471631940000000, 0.125000000000000, 0.154509400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.971631940000000, 0.125000000000000, 0.154509400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.471631940000000, 0.625000000000000, 0.154509400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.971631940000000, 0.625000000000000, 0.154509400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.471631940000000, 0.125000000000000, 0.654509400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.971631940000000, 0.125000000000000, 0.654509400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.471631940000000, 0.625000000000000, 0.654509400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.971631940000000, 0.625000000000000, 0.654509400000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Ca) - [ 2.247697220000000, 0.000000000000000, 0.007511140000000 ] - [ 0.000000000000000, 2.210222090000000, 0.000000000000000 ] - [ 0.009398160000000, 0.000000000000000, 2.606842930000000 ]- # 2 (Ca) - [ 2.247697220000000, 0.000000000000000, 0.007511140000000 ] - [ 0.000000000000000, 2.210222090000000, 0.000000000000000 ] - [ 0.009398160000000, 0.000000000000000, 2.606842930000000 ]- # 3 (Al) - [ 3.073134520000000, 0.000000000000000, -0.012617010000000 ] - [ 0.000000000000000, 2.819161270000000, 0.000000000000000 ] - [ -0.064221270000000, 0.000000000000000, 2.715541810000000 ]- # 4 (Al) - [ 3.073134520000000, 0.000000000000000, -0.012617010000000 ] - [ 0.000000000000000, 2.819161270000000, 0.000000000000000 ] - [ -0.064221270000000, 0.000000000000000, 2.715541810000000 ]- # 5 (Al) - [ 2.909420520000000, 0.000000000000000, 0.010715650000000 ] - [ 0.000000000000000, 2.880363520000000, 0.000000000000000 ] - [ 0.062957960000000, 0.000000000000000, 2.701368500000000 ]- # 6 (Al) - [ 2.909420520000000, 0.000000000000000, 0.010715650000000 ] - [ 0.000000000000000, 2.880363520000000, 0.000000000000000 ] - [ 0.062957960000000, 0.000000000000000, 2.701368500000000 ]- # 7 (O) - [ -2.258126690000000, 0.000000000000000, -0.113756070000000 ] - [ 0.000000000000000, -1.633304620000000, 0.000000000000000 ] - [ -0.088598080000000, 0.000000000000000, -2.155695690000000 ]- # 8 (O) - [ -1.889800840000000, 0.000000000000000, -0.009488940000000 ] - [ 0.000000000000000, -2.306207010000000, 0.000000000000000 ] - [ 0.032427880000000, 0.000000000000000, -1.686129800000000 ]- # 9 (O) - [ -2.267666680000000, 0.000000000000000, 0.109801980000000 ] - [ 0.000000000000000, -1.642155780000000, 0.000000000000000 ] - [ 0.084441390000000, 0.000000000000000, -2.176622400000000 ]- # 10 (O) - [ -1.814658050000000, 0.000000000000000, 0.007833270000000 ] - [ 0.000000000000000, -2.328079460000000, 0.000000000000000 ] - 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