# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1435648-ff80-40e8-a7c5-31a410f35bbe/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 BaNb2O6 / Pmma (51) / materials id 640553](https://mdr.nims.go.jp/datasets/af3adc4b-34c9-4fc3-9620-ee6b3b5d225f) ## 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: "Pmma" number: 51 Hall_symbol: "-P 2a 2a"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.561182740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.944285830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.163246000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.500000000000000, 0.316974330000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.683025670000000 ] mass: 137.327000 - symbol: Nb # 3 coordinates: [ 0.078733530000000, 0.000000000000000, 0.214291040000000 ] mass: 92.906380 - symbol: Nb # 4 coordinates: [ 0.421266470000000, 0.000000000000000, 0.214291040000000 ] mass: 92.906380 - symbol: Nb # 5 coordinates: [ 0.578733530000000, 0.000000000000000, 0.785708960000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.921266470000000, 0.000000000000000, 0.785708960000000 ] mass: 92.906380 - symbol: O # 7 coordinates: [ 0.410606420000000, 0.500000000000000, 0.217481620000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.392305430000000, 0.000000000000000, 0.892840190000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.107694570000000, 0.000000000000000, 0.892840190000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.089393580000000, 0.500000000000000, 0.217481620000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.607694570000000, 0.000000000000000, 0.107159810000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.589393580000000, 0.500000000000000, 0.782518380000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.910606420000000, 0.500000000000000, 0.782518380000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.352311720000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.892305430000000, 0.000000000000000, 0.107159810000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.647688280000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094686364644799, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.253531321790642, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162252163875984 ] # c*unit_cell: lattice: - [ 10.561182740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.944285830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.163246000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.500000000000000, 0.316974330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.683025670000000 ] mass: 137.327000 reduced_to: 2 - symbol: Nb # 3 coordinates: [ 0.078733530000000, 0.000000000000000, 0.214291040000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.421266470000000, 0.000000000000000, 0.214291040000000 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.578733530000000, 0.000000000000000, 0.785708960000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.921266470000000, 0.000000000000000, 0.785708960000000 ] mass: 92.906380 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.410606420000000, 0.500000000000000, 0.217481620000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.392305430000000, 0.000000000000000, 0.892840190000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.107694570000000, 0.000000000000000, 0.892840190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.089393580000000, 0.500000000000000, 0.217481620000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.607694570000000, 0.000000000000000, 0.107159810000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.589393580000000, 0.500000000000000, 0.782518380000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.910606420000000, 0.500000000000000, 0.782518380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.352311720000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.892305430000000, 0.000000000000000, 0.107159810000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.647688280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.561182740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.832857490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.326492000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.166666666666667, 0.158487165000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.158487165000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.750000000000000, 0.833333333333333, 0.158487165000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.166666666666667, 0.658487165000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.658487165000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.833333333333333, 0.658487165000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.166666666666667, 0.341512835000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.341512835000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.833333333333333, 0.341512835000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.250000000000000, 0.166666666666667, 0.841512835000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.841512835000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.250000000000000, 0.833333333333333, 0.841512835000000 ] mass: 137.327000 reduced_to: 7 - symbol: Nb # 13 coordinates: [ 0.078733530000000, 0.000000000000000, 0.107145520000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 14 coordinates: [ 0.078733530000000, 0.333333333333333, 0.107145520000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 15 coordinates: [ 0.078733530000000, 0.666666666666667, 0.107145520000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 16 coordinates: [ 0.078733530000000, 0.000000000000000, 0.607145520000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 17 coordinates: [ 0.078733530000000, 0.333333333333333, 0.607145520000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 18 coordinates: [ 0.078733530000000, 0.666666666666667, 0.607145520000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 19 coordinates: [ 0.421266470000000, 0.000000000000000, 0.107145520000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 20 coordinates: [ 0.421266470000000, 0.333333333333333, 0.107145520000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 21 coordinates: [ 0.421266470000000, 0.666666666666667, 0.107145520000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 22 coordinates: [ 0.421266470000000, 0.000000000000000, 0.607145520000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 23 coordinates: [ 0.421266470000000, 0.333333333333333, 0.607145520000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 24 coordinates: [ 0.421266470000000, 0.666666666666667, 0.607145520000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 25 coordinates: [ 0.578733530000000, 0.000000000000000, 0.392854480000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.578733530000000, 0.333333333333333, 0.392854480000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.578733530000000, 0.666666666666667, 0.392854480000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.578733530000000, 0.000000000000000, 0.892854480000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 29 coordinates: [ 0.578733530000000, 0.333333333333333, 0.892854480000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 30 coordinates: [ 0.578733530000000, 0.666666666666667, 0.892854480000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 31 coordinates: [ 0.921266470000000, 0.000000000000000, 0.392854480000000 ] mass: 92.906380 reduced_to: 31 - symbol: Nb # 32 coordinates: [ 0.921266470000000, 0.333333333333333, 0.392854480000000 ] mass: 92.906380 reduced_to: 31 - symbol: Nb # 33 coordinates: [ 0.921266470000000, 0.666666666666667, 0.392854480000000 ] mass: 92.906380 reduced_to: 31 - symbol: Nb # 34 coordinates: [ 0.921266470000000, 0.000000000000000, 0.892854480000000 ] mass: 92.906380 reduced_to: 31 - symbol: Nb # 35 coordinates: [ 0.921266470000000, 0.333333333333333, 0.892854480000000 ] mass: 92.906380 reduced_to: 31 - symbol: Nb # 36 coordinates: [ 0.921266470000000, 0.666666666666667, 0.892854480000000 ] mass: 92.906380 reduced_to: 31 - symbol: O # 37 coordinates: [ 0.410606420000000, 0.166666666666667, 0.108740810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.410606420000000, 0.500000000000000, 0.108740810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.410606420000000, 0.833333333333333, 0.108740810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.410606420000000, 0.166666666666667, 0.608740810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.410606420000000, 0.500000000000000, 0.608740810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.410606420000000, 0.833333333333333, 0.608740810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.392305430000000, 0.000000000000000, 0.446420095000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.392305430000000, 0.333333333333333, 0.446420095000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.392305430000000, 0.666666666666667, 0.446420095000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.392305430000000, 0.000000000000000, 0.946420095000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 47 coordinates: [ 0.392305430000000, 0.333333333333333, 0.946420095000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 48 coordinates: [ 0.392305430000000, 0.666666666666667, 0.946420095000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.107694570000000, 0.000000000000000, 0.446420095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.107694570000000, 0.333333333333333, 0.446420095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.107694570000000, 0.666666666666667, 0.446420095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.107694570000000, 0.000000000000000, 0.946420095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.107694570000000, 0.333333333333333, 0.946420095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.107694570000000, 0.666666666666667, 0.946420095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.089393580000000, 0.166666666666667, 0.108740810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.089393580000000, 0.500000000000000, 0.108740810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.089393580000000, 0.833333333333333, 0.108740810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.089393580000000, 0.166666666666667, 0.608740810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.089393580000000, 0.500000000000000, 0.608740810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.089393580000000, 0.833333333333333, 0.608740810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.607694570000000, 0.000000000000000, 0.053579905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.607694570000000, 0.333333333333333, 0.053579905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.607694570000000, 0.666666666666667, 0.053579905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.607694570000000, 0.000000000000000, 0.553579905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.607694570000000, 0.333333333333333, 0.553579905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.607694570000000, 0.666666666666667, 0.553579905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.589393580000000, 0.166666666666667, 0.391259190000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.589393580000000, 0.500000000000000, 0.391259190000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.589393580000000, 0.833333333333333, 0.391259190000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.589393580000000, 0.166666666666667, 0.891259190000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.589393580000000, 0.500000000000000, 0.891259190000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.589393580000000, 0.833333333333333, 0.891259190000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.910606420000000, 0.166666666666667, 0.391259190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.910606420000000, 0.500000000000000, 0.391259190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.910606420000000, 0.833333333333333, 0.391259190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.910606420000000, 0.166666666666667, 0.891259190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.910606420000000, 0.500000000000000, 0.891259190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.910606420000000, 0.833333333333333, 0.891259190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.000000000000000, 0.176155860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.250000000000000, 0.333333333333333, 0.176155860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.666666666666667, 0.176155860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.250000000000000, 0.000000000000000, 0.676155860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.333333333333333, 0.676155860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.250000000000000, 0.666666666666667, 0.676155860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.892305430000000, 0.000000000000000, 0.053579905000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.892305430000000, 0.333333333333333, 0.053579905000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.892305430000000, 0.666666666666667, 0.053579905000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.892305430000000, 0.000000000000000, 0.553579905000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.892305430000000, 0.333333333333333, 0.553579905000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.892305430000000, 0.666666666666667, 0.553579905000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.750000000000000, 0.000000000000000, 0.323844140000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.750000000000000, 0.333333333333333, 0.323844140000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.750000000000000, 0.666666666666667, 0.323844140000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.823844140000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.750000000000000, 0.333333333333333, 0.823844140000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.750000000000000, 0.666666666666667, 0.823844140000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 103born_effective_charge:- # 1 (Ba) - [ 2.879715590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.837885980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.027210630000000 ]- # 2 (Ba) - [ 2.879715590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.837885980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.027210630000000 ]- # 3 (Nb) - [ 6.597279340000000, 0.000000000000000, 0.894326140000000 ] - [ 0.000000000000000, 10.413787040000001, 0.000000000000000 ] - [ 0.240773970000000, 0.000000000000000, 8.433151660000000 ]- # 4 (Nb) - [ 6.597279340000000, 0.000000000000000, -0.894326140000000 ] - [ 0.000000000000000, 10.413787040000001, 0.000000000000000 ] - [ -0.240773970000000, 0.000000000000000, 8.433151660000000 ]- # 5 (Nb) - [ 6.597279340000000, 0.000000000000000, -0.894326140000000 ] - [ 0.000000000000000, 10.413787040000001, 0.000000000000000 ] - [ -0.240773970000000, 0.000000000000000, 8.433151660000000 ]- # 6 (Nb) - [ 6.597279340000000, 0.000000000000000, 0.894326140000000 ] - [ 0.000000000000000, 10.413787040000001, 0.000000000000000 ] - [ 0.240773970000000, 0.000000000000000, 8.433151660000000 ]- # 7 (O) - [ -1.340025020000000, 0.000000000000000, 0.231551640000000 ] - [ 0.000000000000000, -8.132513110000000, 0.000000000000000 ] - [ 0.008658190000000, 0.000000000000000, -1.397235340000000 ]- # 8 (O) - [ -2.752444180000000, 0.000000000000000, 0.249832700000000 ] - 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