# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89b02e4e-df33-4b78-aded-78a7fd48075d/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 Ba5Ta4O15 / P-3m1 (164) / materials id 504554](https://mdr.nims.go.jp/datasets/60e91ec8-f996-40e1-9927-e975c6f9b437) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.784682410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.892341210000000, 5.009681920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.815445300000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788190520000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211809480000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.431553840000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.568446160000000 ] mass: 137.327000 - symbol: Ta # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.686237220000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313762780000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.103709950000000 ] mass: 180.947880 - symbol: Ta # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.896290050000000 ] mass: 180.947880 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.168165820000000, 0.831834180000000, 0.191135980000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.168165820000000, 0.336331650000000, 0.191135980000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.663668350000000, 0.831834180000000, 0.191135980000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.336331650000000, 0.168165820000000, 0.808864020000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.831834180000000, 0.663668350000000, 0.808864020000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.831834180000000, 0.168165820000000, 0.808864020000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.164322540000000, 0.835677460000000, 0.613148240000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.164322540000000, 0.328645080000000, 0.613148240000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.671354920000000, 0.835677460000000, 0.613148240000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.328645080000000, 0.164322540000000, 0.386851760000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.835677460000000, 0.671354920000000, 0.386851760000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.835677460000000, 0.164322540000000, 0.386851760000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.172870337405438, 0.099806736006176, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.199613471667279, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084634981975669 ] # c*unit_cell: lattice: - [ 5.784682410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.892341210000000, 5.009681920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.815445300000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788190520000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211809480000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.431553840000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.568446160000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.686237220000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313762780000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.103709950000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.896290050000000 ] mass: 180.947880 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.168165820000000, 0.831834180000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.168165820000000, 0.336331650000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.663668350000000, 0.831834180000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.336331650000000, 0.168165820000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.831834180000000, 0.663668350000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.831834180000000, 0.168165820000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.164322540000000, 0.835677460000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.164322540000000, 0.328645080000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.671354920000000, 0.835677460000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.328645080000000, 0.164322540000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.835677460000000, 0.671354920000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.835677460000000, 0.164322540000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 11.569364820000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.784682420000000, 10.019363840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.815445300000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.788190520000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.788190520000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.788190520000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.788190520000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.211809480000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.211809480000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.211809480000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.211809480000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.431553840000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.431553840000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.431553840000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.431553840000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.568446160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.568446160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.568446160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.568446160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.686237220000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.686237220000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.686237220000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.686237220000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313762780000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313762780000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.313762780000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.313762780000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.103709950000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.103709950000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.103709950000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.103709950000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.896290050000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.896290050000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.896290050000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.896290050000000 ] mass: 180.947880 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.084082910000000, 0.415917090000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.584082910000000, 0.415917090000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.084082910000000, 0.915917090000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.584082910000000, 0.915917090000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.084082910000000, 0.168165825000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.584082910000000, 0.168165825000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.084082910000000, 0.668165825000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.584082910000000, 0.668165825000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.331834175000000, 0.415917090000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.831834175000000, 0.415917090000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.331834175000000, 0.915917090000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.831834175000000, 0.915917090000000, 0.191135980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.168165825000000, 0.084082910000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.668165825000000, 0.084082910000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.168165825000000, 0.584082910000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.668165825000000, 0.584082910000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.415917090000000, 0.331834175000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.915917090000000, 0.331834175000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.415917090000000, 0.831834175000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.915917090000000, 0.831834175000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.415917090000000, 0.084082910000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.915917090000000, 0.084082910000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.415917090000000, 0.584082910000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.915917090000000, 0.584082910000000, 0.808864020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.082161270000000, 0.417838730000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.582161270000000, 0.417838730000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.082161270000000, 0.917838730000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.582161270000000, 0.917838730000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.082161270000000, 0.164322540000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.582161270000000, 0.164322540000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.082161270000000, 0.664322540000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.582161270000000, 0.664322540000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.335677460000000, 0.417838730000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.835677460000000, 0.417838730000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.335677460000000, 0.917838730000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.835677460000000, 0.917838730000000, 0.613148240000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.164322540000000, 0.082161270000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.664322540000000, 0.082161270000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.164322540000000, 0.582161270000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.664322540000000, 0.582161270000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.417838730000000, 0.335677460000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.917838730000000, 0.335677460000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.417838730000000, 0.835677460000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.917838730000000, 0.835677460000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.417838730000000, 0.082161270000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.917838730000000, 0.082161270000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.417838730000000, 0.582161270000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.917838730000000, 0.582161270000000, 0.386851760000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Ba) - [ 2.905114350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.905114350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.140160250000000 ]- # 2 (Ba) - [ 2.911231330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.911231330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.455226280000000 ]- # 3 (Ba) - [ 2.911231330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.911231330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.455226280000000 ]- # 4 (Ba) - [ 2.923292230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.923292230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.497613700000000 ]- # 5 (Ba) - [ 2.923292230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.923292230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.497613700000001 ]- # 6 (Ta) - [ 6.184386520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.184386520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.739166530000000 ]- # 7 (Ta) - [ 6.184386520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.184386520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.739166530000000 ]- # 8 (Ta) - [ 7.634633850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.634633850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.993193530000000 ]- # 9 (Ta) - 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