# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/669c4807-9815-4789-98db-dcdafc9641e7/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 CaHfO3 / Pnma (62) / materials id 754853](https://mdr.nims.go.jp/datasets/088553e5-e97d-4fdf-b854-ab58dd1720d0) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.701575790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.918032130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.520674760000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.449456470000000, 0.750000000000000, 0.013273840000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.949456470000000, 0.750000000000000, 0.486726160000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.050543530000000, 0.250000000000000, 0.513273840000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.550543530000000, 0.250000000000000, 0.986726160000000 ] mass: 40.078000 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: O # 9 coordinates: [ 0.961567190000000, 0.250000000000000, 0.104622650000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.701325510000000, 0.555489790000000, 0.198783630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.701325510000000, 0.944510210000000, 0.198783630000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.201325510000000, 0.555489790000000, 0.301216370000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.201325510000000, 0.944510210000000, 0.301216370000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.461567190000000, 0.250000000000000, 0.395377350000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.538432810000000, 0.750000000000000, 0.604622650000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.798674490000000, 0.055489790000000, 0.698783630000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.798674490000000, 0.444510210000000, 0.698783630000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.298674490000000, 0.055489790000000, 0.801216370000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.298674490000000, 0.444510210000000, 0.801216370000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.038432810000000, 0.750000000000000, 0.895377350000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.175390109126305, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126294006336648, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181137278226475 ] # c*unit_cell: lattice: - [ 5.701575790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.918032130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.520674760000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.449456470000000, 0.750000000000000, 0.013273840000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.949456470000000, 0.750000000000000, 0.486726160000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.050543530000000, 0.250000000000000, 0.513273840000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.550543530000000, 0.250000000000000, 0.986726160000000 ] mass: 40.078000 reduced_to: 4 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.961567190000000, 0.250000000000000, 0.104622650000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.701325510000000, 0.555489790000000, 0.198783630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.701325510000000, 0.944510210000000, 0.198783630000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.201325510000000, 0.555489790000000, 0.301216370000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.201325510000000, 0.944510210000000, 0.301216370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.461567190000000, 0.250000000000000, 0.395377350000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.538432810000000, 0.750000000000000, 0.604622650000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.798674490000000, 0.055489790000000, 0.698783630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.798674490000000, 0.444510210000000, 0.698783630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.298674490000000, 0.055489790000000, 0.801216370000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.298674490000000, 0.444510210000000, 0.801216370000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.038432810000000, 0.750000000000000, 0.895377350000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.403151579999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.918032130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.041349520000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.224728235000000, 0.750000000000000, 0.006636920000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.724728235000000, 0.750000000000000, 0.006636920000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.224728235000000, 0.750000000000000, 0.506636920000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.724728235000000, 0.750000000000000, 0.506636920000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.474728235000000, 0.750000000000000, 0.243363080000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.974728235000000, 0.750000000000000, 0.243363080000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.474728235000000, 0.750000000000000, 0.743363080000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.974728235000000, 0.750000000000000, 0.743363080000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.025271765000000, 0.250000000000000, 0.256636920000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.525271765000000, 0.250000000000000, 0.256636920000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.025271765000000, 0.250000000000000, 0.756636920000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.525271765000000, 0.250000000000000, 0.756636920000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.275271765000000, 0.250000000000000, 0.493363080000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.775271765000000, 0.250000000000000, 0.493363080000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.275271765000000, 0.250000000000000, 0.993363080000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.775271765000000, 0.250000000000000, 0.993363080000000 ] mass: 40.078000 reduced_to: 13 - symbol: Hf # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 27 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 28 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 29 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 30 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.480783595000000, 0.250000000000000, 0.052311325000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.980783595000000, 0.250000000000000, 0.052311325000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.480783595000000, 0.250000000000000, 0.552311325000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.980783595000000, 0.250000000000000, 0.552311325000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.350662755000000, 0.555489790000000, 0.099391815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.850662755000000, 0.555489790000000, 0.099391815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.350662755000000, 0.555489790000000, 0.599391815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.850662755000000, 0.555489790000000, 0.599391815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.350662755000000, 0.944510210000000, 0.099391815000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.850662755000000, 0.944510210000000, 0.099391815000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.350662755000000, 0.944510210000000, 0.599391815000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.850662755000000, 0.944510210000000, 0.599391815000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.100662755000000, 0.555489790000000, 0.150608185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.600662755000000, 0.555489790000000, 0.150608185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.100662755000000, 0.555489790000000, 0.650608185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.600662755000000, 0.555489790000000, 0.650608185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.100662755000000, 0.944510210000000, 0.150608185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.600662755000000, 0.944510210000000, 0.150608185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.100662755000000, 0.944510210000000, 0.650608185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.600662755000000, 0.944510210000000, 0.650608185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.230783595000000, 0.250000000000000, 0.197688675000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.730783595000000, 0.250000000000000, 0.197688675000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.230783595000000, 0.250000000000000, 0.697688675000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.730783595000000, 0.250000000000000, 0.697688675000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.269216405000000, 0.750000000000000, 0.302311325000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.769216405000000, 0.750000000000000, 0.302311325000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.269216405000000, 0.750000000000000, 0.802311325000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.769216405000000, 0.750000000000000, 0.802311325000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.399337245000000, 0.055489790000000, 0.349391815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.899337245000000, 0.055489790000000, 0.349391815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.399337245000000, 0.055489790000000, 0.849391815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.899337245000000, 0.055489790000000, 0.849391815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.399337245000000, 0.444510210000000, 0.349391815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.899337245000000, 0.444510210000000, 0.349391815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.399337245000000, 0.444510210000000, 0.849391815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.899337245000000, 0.444510210000000, 0.849391815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.149337245000000, 0.055489790000000, 0.400608185000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.649337245000000, 0.055489790000000, 0.400608185000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.149337245000000, 0.055489790000000, 0.900608185000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.649337245000000, 0.055489790000000, 0.900608185000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.149337245000000, 0.444510210000000, 0.400608185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.649337245000000, 0.444510210000000, 0.400608185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.149337245000000, 0.444510210000000, 0.900608185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.649337245000000, 0.444510210000000, 0.900608185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.019216405000000, 0.750000000000000, 0.447688675000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.519216405000000, 0.750000000000000, 0.447688675000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.019216405000000, 0.750000000000000, 0.947688675000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.519216405000000, 0.750000000000000, 0.947688675000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.426358500000000, 0.000000000000000, 0.169979260000000 ] - [ 0.000000000000000, 2.355240690000000, 0.000000000000000 ] - [ 0.122891420000000, 0.000000000000000, 2.491235160000000 ]- # 2 (Ca) - [ 2.426358500000000, 0.000000000000000, -0.169979260000000 ] - [ 0.000000000000000, 2.355240690000000, 0.000000000000000 ] - [ -0.122891420000000, 0.000000000000000, 2.491235160000000 ]- # 3 (Ca) - [ 2.426358500000000, 0.000000000000000, -0.169979260000000 ] - [ 0.000000000000000, 2.355240690000000, 0.000000000000000 ] - [ -0.122891420000000, 0.000000000000000, 2.491235160000000 ]- # 4 (Ca) - [ 2.426358500000000, 0.000000000000000, 0.169979260000000 ] - [ 0.000000000000000, 2.355240690000000, 0.000000000000000 ] - [ 0.122891420000000, 0.000000000000000, 2.491235160000000 ]- # 5 (Hf) - [ 5.628553870000000, -0.087712810000000, 0.216819950000000 ] - [ -0.247345900000000, 5.511409820000000, 0.372502700000000 ] - [ -0.391813260000000, -0.567545670000000, 5.528712630000000 ]- # 6 (Hf) - [ 5.628553870000000, 0.087712810000000, 0.216819950000000 ] - [ 0.247345900000000, 5.511409820000000, -0.372502700000000 ] - [ -0.391813260000000, 0.567545670000000, 5.528712630000000 ]- # 7 (Hf) - [ 5.628553870000000, -0.087712810000000, -0.216819950000000 ] - [ -0.247345900000000, 5.511409820000000, -0.372502700000000 ] - [ 0.391813260000000, 0.567545670000000, 5.528712630000000 ]- # 8 (Hf) - [ 5.628553870000000, 0.087712810000000, -0.216819950000000 ] - [ 0.247345900000000, 5.511409820000000, 0.372502700000000 ] - [ 0.391813260000000, -0.567545670000000, 5.528712630000000 ]- # 9 (O) - [ -1.771580350000000, 0.000000000000000, -0.142283540000000 ] - [ 0.000000000000000, -4.162357070000000, 0.000000000000000 ] - [ -0.040245370000000, 0.000000000000000, -2.049595560000000 ]- # 10 (O) - [ -3.141666010000000, 0.121293320000000, 1.180119020000000 ] - [ 0.121941280000000, -1.852146720000000, 0.026260850000000 ] - [ 1.140787480000000, 0.023240280000000, -2.985176110000000 ]- # 11 (O) - [ -3.141666010000000, -0.121293320000000, 1.180119020000000 ] - [ -0.121941280000000, -1.852146720000000, -0.026260850000000 ] - [ 1.140787480000000, -0.023240280000000, -2.985176110000000 ]- # 12 (O) - [ -3.141666010000000, 0.121293320000000, -1.180119020000000 ] - [ 0.121941280000000, -1.852146720000000, -0.026260850000000 ] - [ -1.140787480000000, -0.023240280000000, -2.985176110000000 ]- # 13 (O) - [ -3.141666010000000, -0.121293320000000, -1.180119020000000 ] - [ -0.121941280000000, -1.852146720000000, 0.026260850000000 ] - [ -1.140787480000000, 0.023240280000000, -2.985176110000000 ]- # 14 (O) - [ -1.771580350000000, 0.000000000000000, 0.142283540000000 ] - [ 0.000000000000000, -4.162357070000000, 0.000000000000000 ] - [ 0.040245370000000, 0.000000000000000, -2.049595560000000 ]- # 15 (O) - [ -1.771580350000000, 0.000000000000000, 0.142283540000000 ] - [ 0.000000000000000, -4.162357070000000, 0.000000000000000 ] - [ 0.040245370000000, 0.000000000000000, -2.049595560000000 ]- # 16 (O) - [ -3.141666010000000, -0.121293320000000, -1.180119020000000 ] - [ -0.121941280000000, -1.852146720000000, 0.026260850000000 ] - [ -1.140787480000000, 0.023240280000000, -2.985176110000000 ]- # 17 (O) - [ -3.141666010000000, 0.121293320000000, -1.180119020000000 ] - [ 0.121941280000000, -1.852146720000000, -0.026260850000000 ] - [ -1.140787480000000, -0.023240280000000, -2.985176110000000 ]- # 18 (O) - [ -3.141666010000000, -0.121293320000000, 1.180119020000000 ] - [ -0.121941280000000, -1.852146720000000, -0.026260850000000 ] - [ 1.140787480000000, -0.023240280000000, -2.985176110000000 ]- # 19 (O) - [ -3.141666010000000, 0.121293320000000, 1.180119020000000 ] - [ 0.121941280000000, -1.852146720000000, 0.026260850000000 ] - [ 1.140787480000000, 0.023240280000000, -2.985176110000000 ]- # 20 (O) - [ -1.771580350000000, 0.000000000000000, -0.142283540000000 ] - [ 0.000000000000000, -4.162357070000000, 0.000000000000000 ] - [ -0.040245370000000, 0.000000000000000, -2.049595560000000 ]dielectric_constant: - [ 4.465707800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.386697390000000, 0.000000000000000 ] - 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