# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/332accb2-4ad7-409d-af67-cc142ba74a90/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 TbTaO4 / P2_1/c (14) / materials id 756076](https://mdr.nims.go.jp/datasets/339ef824-dfbc-4583-86ad-34ab4e9a9701) ## 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: - [ 7.470908110000000, 0.000000000000000, 0.050371310000000 ] # a - [ 0.000000000000000, 5.300985400000000, 0.000000000000000 ] # b - [ -1.115696080000000, 0.000000000000000, 7.458420160000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.645145560000000, 0.721804940000000, 0.391961540000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.645145560000000, 0.778195060000000, 0.891961540000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.354854440000000, 0.221804940000000, 0.108038460000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.354854440000000, 0.278195060000000, 0.608038460000000 ] mass: 158.925350 - symbol: Ta # 5 coordinates: [ 0.835508920000000, 0.227699550000000, 0.187784850000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.835508920000000, 0.272300450000000, 0.687784850000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.164491080000000, 0.727699550000000, 0.312215150000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.164491080000000, 0.772300450000000, 0.812215150000000 ] mass: 180.947880 - symbol: O # 9 coordinates: [ 0.932325880000000, 0.900850240000000, 0.311684520000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.932325880000000, 0.599149760000000, 0.811684520000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.832827770000000, 0.371752260000000, 0.436332110000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.832827770000000, 0.128247740000000, 0.936332110000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.669119910000000, 0.497274670000000, 0.121218070000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.611356860000000, 0.007408560000000, 0.168086730000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.669119910000000, 0.002725330000000, 0.621218070000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.611356860000000, 0.492591440000000, 0.668086730000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.388643140000000, 0.507408560000000, 0.331913270000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.330880090000000, 0.997274670000000, 0.378781930000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.388643140000000, 0.992591440000000, 0.831913270000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.330880090000000, 0.502725330000000, 0.878781930000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.167172230000000, 0.871752260000000, 0.063667890000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.167172230000000, 0.628247740000000, 0.563667890000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.067674120000000, 0.400850240000000, 0.188315480000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.067674120000000, 0.099149760000000, 0.688315480000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.133717671912798, 0.000000000000000, 0.020002665333865 ] # a* - [ 0.000000000000000, 0.188644171704378, 0.000000000000000 ] # b* - [ -0.000903077885116, 0.000000000000000, 0.133941561096451 ] # c*unit_cell: lattice: - [ 7.470908110000000, 0.000000000000000, 0.050371310000000 ] # a - [ 0.000000000000000, 5.300985400000000, 0.000000000000000 ] # b - [ -1.115696080000000, 0.000000000000000, 7.458420160000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.645145560000000, 0.721804940000000, 0.391961540000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.645145560000000, 0.778195060000000, 0.891961540000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.354854440000000, 0.221804940000000, 0.108038460000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.354854440000000, 0.278195060000000, 0.608038460000000 ] mass: 158.925350 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.835508920000000, 0.227699550000000, 0.187784850000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.835508920000000, 0.272300450000000, 0.687784850000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.164491080000000, 0.727699550000000, 0.312215150000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.164491080000000, 0.772300450000000, 0.812215150000000 ] mass: 180.947880 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.932325880000000, 0.900850240000000, 0.311684520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.932325880000000, 0.599149760000000, 0.811684520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.832827770000000, 0.371752260000000, 0.436332110000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.832827770000000, 0.128247740000000, 0.936332110000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.669119910000000, 0.497274670000000, 0.121218070000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.611356860000000, 0.007408560000000, 0.168086730000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.669119910000000, 0.002725330000000, 0.621218070000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.611356860000000, 0.492591440000000, 0.668086730000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.388643140000000, 0.507408560000000, 0.331913270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.330880090000000, 0.997274670000000, 0.378781930000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.388643140000000, 0.992591440000000, 0.831913270000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.330880090000000, 0.502725330000000, 0.878781930000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.167172230000000, 0.871752260000000, 0.063667890000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.167172230000000, 0.628247740000000, 0.563667890000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.067674120000000, 0.400850240000000, 0.188315480000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.067674120000000, 0.099149760000000, 0.688315480000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 14.941816220000000, 0.000000000000000, 0.100742620000000 ] # a - [ 0.000000000000000, 10.601970800000000, 0.000000000000000 ] # b - [ -1.115696080000000, 0.000000000000000, 7.458420160000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.322572780000000, 0.360902470000000, 0.391961540000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.822572780000000, 0.360902470000000, 0.391961540000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.322572780000000, 0.860902470000000, 0.391961540000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.822572780000000, 0.860902470000000, 0.391961540000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.322572780000000, 0.389097530000000, 0.891961540000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.822572780000000, 0.389097530000000, 0.891961540000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.322572780000000, 0.889097530000000, 0.891961540000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 8 coordinates: [ 0.822572780000000, 0.889097530000000, 0.891961540000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 9 coordinates: [ 0.177427220000000, 0.110902470000000, 0.108038460000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.677427220000000, 0.110902470000000, 0.108038460000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.177427220000000, 0.610902470000000, 0.108038460000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.677427220000000, 0.610902470000000, 0.108038460000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.177427220000000, 0.139097530000000, 0.608038460000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.677427220000000, 0.139097530000000, 0.608038460000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.177427220000000, 0.639097530000000, 0.608038460000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.677427220000000, 0.639097530000000, 0.608038460000000 ] mass: 158.925350 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.417754460000000, 0.113849775000000, 0.187784850000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.917754460000000, 0.113849775000000, 0.187784850000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.417754460000000, 0.613849775000000, 0.187784850000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.917754460000000, 0.613849775000000, 0.187784850000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.417754460000000, 0.136150225000000, 0.687784850000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.917754460000000, 0.136150225000000, 0.687784850000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.417754460000000, 0.636150225000000, 0.687784850000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.917754460000000, 0.636150225000000, 0.687784850000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.082245540000000, 0.363849775000000, 0.312215150000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.582245540000000, 0.363849775000000, 0.312215150000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.082245540000000, 0.863849775000000, 0.312215150000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.582245540000000, 0.863849775000000, 0.312215150000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.082245540000000, 0.386150225000000, 0.812215150000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.582245540000000, 0.386150225000000, 0.812215150000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.082245540000000, 0.886150225000000, 0.812215150000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.582245540000000, 0.886150225000000, 0.812215150000000 ] mass: 180.947880 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.466162940000000, 0.450425120000000, 0.311684520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.966162940000000, 0.450425120000000, 0.311684520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.466162940000000, 0.950425120000000, 0.311684520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.966162940000000, 0.950425120000000, 0.311684520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.466162940000000, 0.299574880000000, 0.811684520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.966162940000000, 0.299574880000000, 0.811684520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.466162940000000, 0.799574880000000, 0.811684520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.966162940000000, 0.799574880000000, 0.811684520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.416413885000000, 0.185876130000000, 0.436332110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.916413885000000, 0.185876130000000, 0.436332110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.416413885000000, 0.685876130000000, 0.436332110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.916413885000000, 0.685876130000000, 0.436332110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.416413885000000, 0.064123870000000, 0.936332110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.916413885000000, 0.064123870000000, 0.936332110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.416413885000000, 0.564123870000000, 0.936332110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.916413885000000, 0.564123870000000, 0.936332110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.334559955000000, 0.248637335000000, 0.121218070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.834559955000000, 0.248637335000000, 0.121218070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.334559955000000, 0.748637335000000, 0.121218070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.834559955000000, 0.748637335000000, 0.121218070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.305678430000000, 0.003704280000000, 0.168086730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.805678430000000, 0.003704280000000, 0.168086730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.305678430000000, 0.503704280000000, 0.168086730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.805678430000000, 0.503704280000000, 0.168086730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.334559955000000, 0.001362665000000, 0.621218070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.834559955000000, 0.001362665000000, 0.621218070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.334559955000000, 0.501362665000000, 0.621218070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.834559955000000, 0.501362665000000, 0.621218070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.305678430000000, 0.246295720000000, 0.668086730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.805678430000000, 0.246295720000000, 0.668086730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.305678430000000, 0.746295720000000, 0.668086730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.805678430000000, 0.746295720000000, 0.668086730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.194321570000000, 0.253704280000000, 0.331913270000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.694321570000000, 0.253704280000000, 0.331913270000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.194321570000000, 0.753704280000000, 0.331913270000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.694321570000000, 0.753704280000000, 0.331913270000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.165440045000000, 0.498637335000000, 0.378781930000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.665440045000000, 0.498637335000000, 0.378781930000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.165440045000000, 0.998637335000000, 0.378781930000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.665440045000000, 0.998637335000000, 0.378781930000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.194321570000000, 0.496295720000000, 0.831913270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.694321570000000, 0.496295720000000, 0.831913270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.194321570000000, 0.996295720000000, 0.831913270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.694321570000000, 0.996295720000000, 0.831913270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.165440045000000, 0.251362665000000, 0.878781930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.665440045000000, 0.251362665000000, 0.878781930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.165440045000000, 0.751362665000000, 0.878781930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.665440045000000, 0.751362665000000, 0.878781930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.083586115000000, 0.435876130000000, 0.063667890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.583586115000000, 0.435876130000000, 0.063667890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.083586115000000, 0.935876130000000, 0.063667890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.583586115000000, 0.935876130000000, 0.063667890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.083586115000000, 0.314123870000000, 0.563667890000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.583586115000000, 0.314123870000000, 0.563667890000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.083586115000000, 0.814123870000000, 0.563667890000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.583586115000000, 0.814123870000000, 0.563667890000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.033837060000000, 0.200425120000000, 0.188315480000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.533837060000000, 0.200425120000000, 0.188315480000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.033837060000000, 0.700425120000000, 0.188315480000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.533837060000000, 0.700425120000000, 0.188315480000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.033837060000000, 0.049574880000000, 0.688315480000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.533837060000000, 0.049574880000000, 0.688315480000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.033837060000000, 0.549574880000000, 0.688315480000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.533837060000000, 0.549574880000000, 0.688315480000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Tb) - [ 4.103836110000000, 0.402094540000000, 0.001843400000000 ] - [ 0.014404530000000, 4.345304420000000, 0.056122670000000 ] - [ 0.030761260000000, -0.136004220000000, 3.917596540000000 ]- # 2 (Tb) - [ 4.103836110000000, -0.402094540000000, 0.001843400000000 ] - [ -0.014404530000000, 4.345304420000000, -0.056122670000000 ] - [ 0.030761260000000, 0.136004220000000, 3.917596540000000 ]- # 3 (Tb) - [ 4.103836110000000, -0.402094540000000, 0.001843400000000 ] - [ -0.014404530000000, 4.345304420000000, -0.056122670000000 ] - [ 0.030761260000000, 0.136004220000000, 3.917596540000000 ]- # 4 (Tb) - [ 4.103836110000000, 0.402094540000000, 0.001843400000000 ] - [ 0.014404530000000, 4.345304420000000, 0.056122670000000 ] - [ 0.030761260000000, -0.136004220000000, 3.917596540000000 ]- # 5 (Ta) - [ 6.629204620000000, -0.368022090000000, 0.310688150000000 ] - [ 0.464495360000000, 6.730411560000000, -0.181027630000000 ] - [ 0.285971070000000, 1.085402910000000, 7.496691480000000 ]- # 6 (Ta) - [ 6.629204620000000, 0.368022090000000, 0.310688150000000 ] - [ -0.464495360000000, 6.730411560000000, 0.181027630000000 ] - [ 0.285971070000000, -1.085402910000000, 7.496691480000000 ]- # 7 (Ta) - [ 6.629204620000000, 0.368022090000000, 0.310688150000000 ] - [ -0.464495360000000, 6.730411560000000, 0.181027630000000 ] - [ 0.285971070000000, -1.085402910000000, 7.496691480000000 ]- # 8 (Ta) - [ 6.629204620000000, -0.368022090000000, 0.310688150000000 ] - [ 0.464495360000000, 6.730411560000000, -0.181027630000000 ] - [ 0.285971070000000, 1.085402910000000, 7.496691480000000 ]- # 9 (O) - [ -3.529688670000000, 1.413885630000000, -0.298001200000000 ] - [ 1.383869260000000, -3.205074530000000, 0.833647840000000 ] - [ -0.255504900000000, 0.771529240000000, -1.657977610000000 ]- # 10 (O) - [ -3.529688670000000, -1.413885630000000, -0.298001200000000 ] - [ -1.383869260000000, -3.205074530000000, -0.833647840000000 ] - [ -0.255504900000000, -0.771529240000000, -1.657977610000000 ]- # 11 (O) - [ -1.470995780000000, 0.444487470000000, 0.552010800000000 ] - [ 0.365845150000000, -2.020641510000000, 0.258983030000000 ] - [ 0.417115110000000, -0.042270210000000, -5.213854800000000 ]- # 12 (O) - [ -1.470995780000000, -0.444487470000000, 0.552010800000000 ] - [ -0.365845150000000, -2.020641510000000, -0.258983030000000 ] - [ 0.417115110000000, 0.042270210000000, -5.213854800000000 ]- # 13 (O) - [ -2.297083960000000, 0.861547310000000, -0.249100670000000 ] - [ 1.044747350000000, -3.127666970000000, 0.585090170000000 ] - [ -0.304006320000000, 0.564521850000000, -2.391292780000000 ]- # 14 (O) - 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