# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2887fae7-e9dc-4c29-b71b-db91181e30ce/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 Li5AlO4 / Pmmn (59) / materials id 7535](https://mdr.nims.go.jp/datasets/1c1d20d5-06f6-44eb-b47b-9a8fcaa61b0e) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.274915540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.396700320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.600831040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.239072790000000, 0.197148330000000, 0.745577060000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.760927210000000, 0.802851670000000, 0.745577060000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.739072790000000, 0.302851670000000, 0.254422940000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.260927210000000, 0.697148330000000, 0.254422940000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.260927210000000, 0.302851670000000, 0.254422940000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.739072790000000, 0.697148330000000, 0.254422940000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.760927210000000, 0.197148330000000, 0.745577060000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.239072790000000, 0.802851670000000, 0.745577060000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.794743790000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.205256210000000 ] mass: 6.941000 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.233542370000000, 0.015019620000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.766457630000000, 0.015019620000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.737638190000000, 0.500000000000000, 0.569281110000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.262361810000000, 0.500000000000000, 0.569281110000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.237638190000000, 0.000000000000000, 0.430718890000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.762361810000000, 0.000000000000000, 0.430718890000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.733542370000000, 0.984980380000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.266457630000000, 0.984980380000000 ] mass: 15.999400 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224517150000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.775482850000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.159364694811494, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.156330600149172, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.217352037339758 ] # c*unit_cell: lattice: - [ 6.274915540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.396700320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.600831040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.239072790000000, 0.197148330000000, 0.745577060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.760927210000000, 0.802851670000000, 0.745577060000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.739072790000000, 0.302851670000000, 0.254422940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.260927210000000, 0.697148330000000, 0.254422940000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.260927210000000, 0.302851670000000, 0.254422940000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.739072790000000, 0.697148330000000, 0.254422940000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.760927210000000, 0.197148330000000, 0.745577060000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.239072790000000, 0.802851670000000, 0.745577060000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.794743790000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.205256210000000 ] mass: 6.941000 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.233542370000000, 0.015019620000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.766457630000000, 0.015019620000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.737638190000000, 0.500000000000000, 0.569281110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.262361810000000, 0.500000000000000, 0.569281110000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.237638190000000, 0.000000000000000, 0.430718890000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.762361810000000, 0.000000000000000, 0.430718890000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.733542370000000, 0.984980380000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.266457630000000, 0.984980380000000 ] mass: 15.999400 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224517150000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.775482850000000 ] mass: 26.981539 reduced_to: 20supercell: lattice: - [ 12.549831080000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.396700320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.201662080000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.119536395000000, 0.197148330000000, 0.372788530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.619536395000000, 0.197148330000000, 0.372788530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.119536395000000, 0.197148330000000, 0.872788530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.619536395000000, 0.197148330000000, 0.872788530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.380463605000000, 0.802851670000000, 0.372788530000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.880463605000000, 0.802851670000000, 0.372788530000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.380463605000000, 0.802851670000000, 0.872788530000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.880463605000000, 0.802851670000000, 0.872788530000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.369536395000000, 0.302851670000000, 0.127211470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.869536395000000, 0.302851670000000, 0.127211470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.369536395000000, 0.302851670000000, 0.627211470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.869536395000000, 0.302851670000000, 0.627211470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.130463605000000, 0.697148330000000, 0.127211470000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.630463605000000, 0.697148330000000, 0.127211470000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.130463605000000, 0.697148330000000, 0.627211470000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.630463605000000, 0.697148330000000, 0.627211470000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.130463605000000, 0.302851670000000, 0.127211470000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.630463605000000, 0.302851670000000, 0.127211470000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.130463605000000, 0.302851670000000, 0.627211470000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.630463605000000, 0.302851670000000, 0.627211470000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.369536395000000, 0.697148330000000, 0.127211470000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.869536395000000, 0.697148330000000, 0.127211470000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.369536395000000, 0.697148330000000, 0.627211470000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.869536395000000, 0.697148330000000, 0.627211470000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.380463605000000, 0.197148330000000, 0.372788530000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.880463605000000, 0.197148330000000, 0.372788530000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.380463605000000, 0.197148330000000, 0.872788530000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.880463605000000, 0.197148330000000, 0.872788530000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.119536395000000, 0.802851670000000, 0.372788530000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.619536395000000, 0.802851670000000, 0.372788530000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.119536395000000, 0.802851670000000, 0.872788530000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.619536395000000, 0.802851670000000, 0.872788530000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.397371895000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.397371895000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.897371895000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.897371895000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.102628105000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.102628105000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.250000000000000, 0.000000000000000, 0.602628105000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.750000000000000, 0.000000000000000, 0.602628105000000 ] mass: 6.941000 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.233542370000000, 0.007509810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.233542370000000, 0.007509810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.233542370000000, 0.507509810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.233542370000000, 0.507509810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.766457630000000, 0.007509810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.766457630000000, 0.007509810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.766457630000000, 0.507509810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.766457630000000, 0.507509810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.368819095000000, 0.500000000000000, 0.284640555000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.868819095000000, 0.500000000000000, 0.284640555000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.368819095000000, 0.500000000000000, 0.784640555000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.868819095000000, 0.500000000000000, 0.784640555000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.131180905000000, 0.500000000000000, 0.284640555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.631180905000000, 0.500000000000000, 0.284640555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.131180905000000, 0.500000000000000, 0.784640555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.631180905000000, 0.500000000000000, 0.784640555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.118819095000000, 0.000000000000000, 0.215359445000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.618819095000000, 0.000000000000000, 0.215359445000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.118819095000000, 0.000000000000000, 0.715359445000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.618819095000000, 0.000000000000000, 0.715359445000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.381180905000000, 0.000000000000000, 0.215359445000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.881180905000000, 0.000000000000000, 0.215359445000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.381180905000000, 0.000000000000000, 0.715359445000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.881180905000000, 0.000000000000000, 0.715359445000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.733542370000000, 0.492490190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.733542370000000, 0.492490190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.733542370000000, 0.992490190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.733542370000000, 0.992490190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.266457630000000, 0.492490190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.266457630000000, 0.492490190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.266457630000000, 0.992490190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.266457630000000, 0.992490190000000 ] mass: 15.999400 reduced_to: 69 - symbol: Al # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.112258575000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.112258575000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612258575000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.612258575000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.387741425000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.387741425000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.887741425000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.887741425000000 ] mass: 26.981539 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 0.920251510000000, 0.114443660000000, 0.003774930000000 ] - [ 0.112898420000000, 0.975824610000000, 0.013672230000000 ] - [ -0.027388870000000, 0.051042020000000, 0.971426400000000 ]- # 2 (Li) - [ 0.920251510000000, 0.114443660000000, -0.003774930000000 ] - [ 0.112898420000000, 0.975824610000000, -0.013672230000000 ] - [ 0.027388870000000, -0.051042020000000, 0.971426400000000 ]- # 3 (Li) - [ 0.920251510000000, -0.114443660000000, -0.003774930000000 ] - [ -0.112898420000000, 0.975824610000000, 0.013672230000000 ] - [ 0.027388870000000, 0.051042020000000, 0.971426400000000 ]- # 4 (Li) - [ 0.920251510000000, -0.114443660000000, 0.003774930000000 ] - [ -0.112898420000000, 0.975824610000000, -0.013672230000000 ] - [ -0.027388870000000, -0.051042020000000, 0.971426400000000 ]- # 5 (Li) - [ 0.920251510000000, 0.114443660000000, 0.003774930000000 ] - [ 0.112898420000000, 0.975824610000000, 0.013672230000000 ] - [ -0.027388870000000, 0.051042020000000, 0.971426400000000 ]- # 6 (Li) - [ 0.920251510000000, 0.114443660000000, -0.003774930000000 ] - [ 0.112898420000000, 0.975824610000000, -0.013672230000000 ] - [ 0.027388870000000, -0.051042020000000, 0.971426400000000 ]- # 7 (Li) - [ 0.920251510000000, -0.114443660000000, -0.003774930000000 ] - [ -0.112898420000000, 0.975824610000000, 0.013672230000000 ] - [ 0.027388870000000, 0.051042020000000, 0.971426400000000 ]- # 8 (Li) - [ 0.920251510000000, -0.114443660000000, 0.003774930000000 ] - [ -0.112898420000000, 0.975824610000000, -0.013672230000000 ] - [ -0.027388870000000, -0.051042020000000, 0.971426400000000 ]- # 9 (Li) - [ 1.039685000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.060961400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.855174820000000 ]- # 10 (Li) - [ 1.039685000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.060961400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.855174820000000 ]- # 11 (O) - [ -1.697915930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.895464380000000, 0.297540510000000 ] - [ 0.000000000000000, 0.284600570000000, -1.674983000000000 ]- # 12 (O) - [ -1.697915930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.895464380000000, -0.297540510000000 ] - [ 0.000000000000000, -0.284600570000000, -1.674983000000001 ]- # 13 (O) - [ -1.776711220000000, 0.000000000000000, 0.166534660000000 ] - [ 0.000000000000000, -1.708828220000000, 0.000000000000000 ] - [ 0.163086570000000, 0.000000000000000, -1.751793050000000 ]- # 14 (O) - [ -1.776711220000000, 0.000000000000000, -0.166534660000000 ] - [ 0.000000000000000, -1.708828220000000, 0.000000000000000 ] - [ -0.163086570000000, 0.000000000000000, -1.751793050000001 ]- # 15 (O) - [ -1.776711220000000, 0.000000000000000, -0.166534660000000 ] - [ 0.000000000000000, -1.708828220000000, 0.000000000000000 ] - [ -0.163086570000000, 0.000000000000000, -1.751793050000001 ]- # 16 (O) - [ -1.776711220000000, 0.000000000000000, 0.166534660000000 ] - [ 0.000000000000000, -1.708828220000000, 0.000000000000000 ] - [ 0.163086570000000, 0.000000000000000, -1.751793050000001 ]- # 17 (O) - [ -1.697915930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.895464380000000, -0.297540510000000 ] - [ 0.000000000000000, -0.284600570000000, -1.674983000000001 ]- # 18 (O) - [ -1.697915930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.895464380000000, 0.297540510000000 ] - [ 0.000000000000000, 0.284600570000000, -1.674983000000001 ]- # 19 (Al) - [ 2.228563280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.244325360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.112671720000000 ]- # 20 (Al) - [ 2.228563280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.244325360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.112671720000000 ]dielectric_constant: - [ 2.812344790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.924473450000000, 0.000000000000000 ] - 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