# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61878656-1249-4b4f-aeb1-199133a43a3d/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 TbNbO4 / P2_1/c (14) / materials id 756852](https://mdr.nims.go.jp/datasets/47451358-9576-4021-b70b-eb38b0d41d4a) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.439360810000000, 0.000000000000000, 0.064342080000000 ] # a - [ 0.000000000000000, 5.284497820000000, 0.000000000000000 ] # b - [ -1.035264560000000, 0.000000000000000, 7.556696840000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.641960480000000, 0.725214030000000, 0.390013180000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.641960480000000, 0.774785970000000, 0.890013180000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.358039520000000, 0.225214030000000, 0.109986820000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.358039520000000, 0.274785970000000, 0.609986820000000 ] mass: 158.925350 - symbol: Nb # 5 coordinates: [ 0.837533290000000, 0.222749820000000, 0.173485740000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.837533290000000, 0.277250180000000, 0.673485740000000 ] mass: 92.906380 - symbol: Nb # 7 coordinates: [ 0.162466710000000, 0.722749820000000, 0.326514260000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.162466710000000, 0.777250180000000, 0.826514260000000 ] mass: 92.906380 - symbol: O # 9 coordinates: [ 0.929286240000000, 0.902854410000000, 0.315324360000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.929286240000000, 0.597145590000000, 0.815324360000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.834566630000000, 0.379495920000000, 0.431661480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.834566630000000, 0.120504080000000, 0.931661480000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.666014900000000, 0.491658530000000, 0.119966940000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.609589690000000, 0.999477230000000, 0.164120210000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.666014900000000, 0.008341470000000, 0.619966940000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.609589690000000, 0.500522770000000, 0.664120210000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.390410310000000, 0.499477230000000, 0.335879790000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.333985100000000, 0.991658530000000, 0.380033060000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.390410310000000, 0.000522770000000, 0.835879790000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.333985100000000, 0.508341470000000, 0.880033060000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.165433370000000, 0.879495920000000, 0.068338520000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.165433370000000, 0.620504080000000, 0.568338520000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.070713760000000, 0.402854410000000, 0.184675640000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.070713760000000, 0.097145590000000, 0.684675640000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.134261065657353, 0.000000000000000, 0.018393714344493 ] # a* - [ 0.000000000000000, 0.189232739621037, 0.000000000000000 ] # b* - [ -0.001143176232992, 0.000000000000000, 0.132176337268566 ] # c*unit_cell: lattice: - [ 7.439360810000000, 0.000000000000000, 0.064342080000000 ] # a - [ 0.000000000000000, 5.284497820000000, 0.000000000000000 ] # b - [ -1.035264560000000, 0.000000000000000, 7.556696840000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.641960480000000, 0.725214030000000, 0.390013180000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.641960480000000, 0.774785970000000, 0.890013180000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.358039520000000, 0.225214030000000, 0.109986820000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.358039520000000, 0.274785970000000, 0.609986820000000 ] mass: 158.925350 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.837533290000000, 0.222749820000000, 0.173485740000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.837533290000000, 0.277250180000000, 0.673485740000000 ] mass: 92.906380 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.162466710000000, 0.722749820000000, 0.326514260000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.162466710000000, 0.777250180000000, 0.826514260000000 ] mass: 92.906380 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.929286240000000, 0.902854410000000, 0.315324360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.929286240000000, 0.597145590000000, 0.815324360000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.834566630000000, 0.379495920000000, 0.431661480000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.834566630000000, 0.120504080000000, 0.931661480000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.666014900000000, 0.491658530000000, 0.119966940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.609589690000000, 0.999477230000000, 0.164120210000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.666014900000000, 0.008341470000000, 0.619966940000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.609589690000000, 0.500522770000000, 0.664120210000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.390410310000000, 0.499477230000000, 0.335879790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.333985100000000, 0.991658530000000, 0.380033060000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.390410310000000, 0.000522770000000, 0.835879790000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333985100000000, 0.508341470000000, 0.880033060000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.165433370000000, 0.879495920000000, 0.068338520000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.165433370000000, 0.620504080000000, 0.568338520000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.070713760000000, 0.402854410000000, 0.184675640000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.070713760000000, 0.097145590000000, 0.684675640000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 14.878721620000000, 0.000000000000000, 0.128684160000000 ] # a - [ 0.000000000000000, 10.568995640000001, 0.000000000000000 ] # b - [ -1.035264560000000, 0.000000000000000, 7.556696840000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.320980240000000, 0.362607015000000, 0.390013180000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.820980240000000, 0.362607015000000, 0.390013180000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.320980240000000, 0.862607015000000, 0.390013180000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.820980240000000, 0.862607015000000, 0.390013180000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.320980240000000, 0.387392985000000, 0.890013180000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.820980240000000, 0.387392985000000, 0.890013180000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.320980240000000, 0.887392985000000, 0.890013180000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 8 coordinates: [ 0.820980240000000, 0.887392985000000, 0.890013180000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 9 coordinates: [ 0.179019760000000, 0.112607015000000, 0.109986820000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.679019760000000, 0.112607015000000, 0.109986820000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.179019760000000, 0.612607015000000, 0.109986820000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.679019760000000, 0.612607015000000, 0.109986820000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.179019760000000, 0.137392985000000, 0.609986820000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.679019760000000, 0.137392985000000, 0.609986820000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.179019760000000, 0.637392985000000, 0.609986820000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.679019760000000, 0.637392985000000, 0.609986820000000 ] mass: 158.925350 reduced_to: 13 - symbol: Nb # 17 coordinates: [ 0.418766645000000, 0.111374910000000, 0.173485740000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.918766645000000, 0.111374910000000, 0.173485740000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 19 coordinates: [ 0.418766645000000, 0.611374910000000, 0.173485740000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 20 coordinates: [ 0.918766645000000, 0.611374910000000, 0.173485740000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 21 coordinates: [ 0.418766645000000, 0.138625090000000, 0.673485740000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 22 coordinates: [ 0.918766645000000, 0.138625090000000, 0.673485740000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 23 coordinates: [ 0.418766645000000, 0.638625090000000, 0.673485740000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 24 coordinates: [ 0.918766645000000, 0.638625090000000, 0.673485740000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 25 coordinates: [ 0.081233355000000, 0.361374910000000, 0.326514260000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.581233355000000, 0.361374910000000, 0.326514260000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.081233355000000, 0.861374910000000, 0.326514260000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.581233355000000, 0.861374910000000, 0.326514260000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 29 coordinates: [ 0.081233355000000, 0.388625090000000, 0.826514260000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 30 coordinates: [ 0.581233355000000, 0.388625090000000, 0.826514260000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 31 coordinates: [ 0.081233355000000, 0.888625090000000, 0.826514260000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 32 coordinates: [ 0.581233355000000, 0.888625090000000, 0.826514260000000 ] mass: 92.906380 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.464643120000000, 0.451427205000000, 0.315324360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.964643120000000, 0.451427205000000, 0.315324360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.464643120000000, 0.951427205000000, 0.315324360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.964643120000000, 0.951427205000000, 0.315324360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.464643120000000, 0.298572795000000, 0.815324360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.964643120000000, 0.298572795000000, 0.815324360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.464643120000000, 0.798572795000000, 0.815324360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.964643120000000, 0.798572795000000, 0.815324360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.417283315000000, 0.189747960000000, 0.431661480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.917283315000000, 0.189747960000000, 0.431661480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.417283315000000, 0.689747960000000, 0.431661480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.917283315000000, 0.689747960000000, 0.431661480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.417283315000000, 0.060252040000000, 0.931661480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.917283315000000, 0.060252040000000, 0.931661480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.417283315000000, 0.560252040000000, 0.931661480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.917283315000000, 0.560252040000000, 0.931661480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.333007450000000, 0.245829265000000, 0.119966940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.833007450000000, 0.245829265000000, 0.119966940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.333007450000000, 0.745829265000000, 0.119966940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.833007450000000, 0.745829265000000, 0.119966940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.304794845000000, 0.499738615000000, 0.164120210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.804794845000000, 0.499738615000000, 0.164120210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.304794845000000, 0.999738615000000, 0.164120210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.804794845000000, 0.999738615000000, 0.164120210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.333007450000000, 0.004170735000000, 0.619966940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.833007450000000, 0.004170735000000, 0.619966940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.333007450000000, 0.504170735000000, 0.619966940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.833007450000000, 0.504170735000000, 0.619966940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.304794845000000, 0.250261385000000, 0.664120210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.804794845000000, 0.250261385000000, 0.664120210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.304794845000000, 0.750261385000000, 0.664120210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.804794845000000, 0.750261385000000, 0.664120210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.195205155000000, 0.249738615000000, 0.335879790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.695205155000000, 0.249738615000000, 0.335879790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.195205155000000, 0.749738615000000, 0.335879790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.695205155000000, 0.749738615000000, 0.335879790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.166992550000000, 0.495829265000000, 0.380033060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.666992550000000, 0.495829265000000, 0.380033060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.166992550000000, 0.995829265000000, 0.380033060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.666992550000000, 0.995829265000000, 0.380033060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.195205155000000, 0.000261385000000, 0.835879790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.695205155000000, 0.000261385000000, 0.835879790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.195205155000000, 0.500261385000000, 0.835879790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.695205155000000, 0.500261385000000, 0.835879790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.166992550000000, 0.254170735000000, 0.880033060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.666992550000000, 0.254170735000000, 0.880033060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.166992550000000, 0.754170735000000, 0.880033060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.666992550000000, 0.754170735000000, 0.880033060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.082716685000000, 0.439747960000000, 0.068338520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.582716685000000, 0.439747960000000, 0.068338520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.082716685000000, 0.939747960000000, 0.068338520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.582716685000000, 0.939747960000000, 0.068338520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.082716685000000, 0.310252040000000, 0.568338520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.582716685000000, 0.310252040000000, 0.568338520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.082716685000000, 0.810252040000000, 0.568338520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.582716685000000, 0.810252040000000, 0.568338520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.035356880000000, 0.201427205000000, 0.184675640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.535356880000000, 0.201427205000000, 0.184675640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.035356880000000, 0.701427205000000, 0.184675640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.535356880000000, 0.701427205000000, 0.184675640000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.035356880000000, 0.048572795000000, 0.684675640000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.535356880000000, 0.048572795000000, 0.684675640000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.035356880000000, 0.548572795000000, 0.684675640000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.535356880000000, 0.548572795000000, 0.684675640000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Tb) - [ 4.324618730000000, 0.524250790000000, 0.016067530000000 ] - [ 0.020559170000000, 4.373879660000000, 0.084300240000000 ] - [ 0.183475970000000, -0.362532950000000, 3.927200620000000 ]- # 2 (Tb) - [ 4.324618730000000, -0.524250790000000, 0.016067530000000 ] - [ -0.020559170000000, 4.373879660000000, -0.084300240000000 ] - [ 0.183475970000000, 0.362532950000000, 3.927200620000000 ]- # 3 (Tb) - [ 4.324618730000000, -0.524250790000000, 0.016067530000000 ] - [ -0.020559170000000, 4.373879660000000, -0.084300240000000 ] - [ 0.183475970000000, 0.362532950000000, 3.927200620000000 ]- # 4 (Tb) - [ 4.324618730000000, 0.524250790000000, 0.016067530000000 ] - [ 0.020559170000000, 4.373879660000000, 0.084300240000000 ] - [ 0.183475970000000, -0.362532950000000, 3.927200620000000 ]- # 5 (Nb) - [ 6.814182920000000, -0.346068940000000, 0.461288790000000 ] - [ 0.563874600000000, 6.796054520000000, -0.268463530000000 ] - [ 0.354128500000000, 1.168498930000000, 7.518007240000000 ]- # 6 (Nb) - [ 6.814182920000000, 0.346068940000000, 0.461288790000000 ] - [ -0.563874600000000, 6.796054520000000, 0.268463530000000 ] - [ 0.354128500000000, -1.168498930000000, 7.518007240000000 ]- # 7 (Nb) - [ 6.814182920000000, 0.346068940000000, 0.461288790000000 ] - [ -0.563874600000000, 6.796054520000000, 0.268463530000000 ] - [ 0.354128500000000, -1.168498930000000, 7.518007240000000 ]- # 8 (Nb) - [ 6.814182920000000, -0.346068940000000, 0.461288790000000 ] - [ 0.563874600000000, 6.796054520000000, -0.268463530000000 ] - [ 0.354128500000000, 1.168498930000000, 7.518007240000000 ]- # 9 (O) - [ -3.603525160000000, 1.449686900000000, -0.447680500000000 ] - [ 1.572575030000000, -3.285772410000000, 1.015915400000000 ] - [ -0.367437250000000, 0.980542260000000, -1.773443460000000 ]- # 10 (O) - [ -3.603525160000000, -1.449686900000000, -0.447680500000000 ] - [ -1.572575030000000, -3.285772410000000, -1.015915400000000 ] - [ -0.367437250000000, -0.980542260000000, -1.773443460000000 ]- # 11 (O) - [ -1.434098460000000, 0.417087960000000, 0.509812500000000 ] - [ 0.337389940000000, -1.971679050000000, 0.383289270000000 ] - [ 0.335773720000000, 0.260887570000000, -5.287715490000000 ]- # 12 (O) - [ -1.434098460000000, -0.417087960000000, 0.509812500000000 ] - [ -0.337389940000000, -1.971679050000000, -0.383289270000000 ] - [ 0.335773720000000, -0.260887570000000, -5.287715490000000 ]- # 13 (O) - [ -2.486041820000000, 0.956111900000000, -0.269499590000000 ] - [ 1.182567450000000, -3.152743740000000, 0.572175120000000 ] - [ -0.335394260000000, 0.466080000000000, -2.197045010000000 ]- # 14 (O) - 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