# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5c1f32a-f7df-4742-a544-647d23d6ab5f/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 Sr5Ta4O15 / P-3m1 (164) / materials id 769297](https://mdr.nims.go.jp/datasets/cf43b8bb-f720-4cec-8f33-00f34e5d4976) ## 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: - [ 5.647794490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.823897240000000, 4.891133500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.500671830000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.440134880000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.776544960000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.223455040000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.559865120000000 ] mass: 87.620000 - symbol: Ta # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.104741450000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318094330000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.681905670000000 ] mass: 180.947880 - symbol: Ta # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.895258550000000 ] mass: 180.947880 - symbol: O # 10 coordinates: [ 0.169793980000000, 0.830206020000000, 0.608147300000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.164298470000000, 0.835701530000000, 0.193180150000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.164298470000000, 0.328596950000000, 0.193180150000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.169793980000000, 0.339587970000000, 0.608147300000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.339587970000000, 0.169793980000000, 0.391852700000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.671403050000000, 0.835701530000000, 0.193180150000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.328596950000000, 0.164298470000000, 0.806819850000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.660412030000000, 0.830206020000000, 0.608147300000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.835701530000000, 0.671403050000000, 0.806819850000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.830206020000000, 0.660412030000000, 0.391852700000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.835701530000000, 0.164298470000000, 0.806819850000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.830206020000000, 0.169793980000000, 0.391852700000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.177060266936165, 0.102225792674581, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.204451585711165, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.086951442035887 ] # c*unit_cell: lattice: - [ 5.647794490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.823897240000000, 4.891133500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.500671830000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.440134880000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.776544960000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.223455040000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.559865120000000 ] mass: 87.620000 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.104741450000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318094330000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.681905670000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.895258550000000 ] mass: 180.947880 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.169793980000000, 0.830206020000000, 0.608147300000000 ] 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: [ 0.164298470000000, 0.835701530000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.164298470000000, 0.328596950000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.169793980000000, 0.339587970000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.339587970000000, 0.169793980000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.671403050000000, 0.835701530000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.328596950000000, 0.164298470000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.660412030000000, 0.830206020000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.835701530000000, 0.671403050000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.830206020000000, 0.660412030000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.835701530000000, 0.164298470000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.830206020000000, 0.169793980000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 11.295588980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.647794480000000, 9.782266999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.500671830000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.440134880000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.440134880000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.440134880000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.440134880000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.776544960000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.776544960000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.776544960000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.776544960000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.223455040000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.223455040000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.223455040000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.223455040000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.559865120000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.559865120000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.559865120000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.559865120000000 ] mass: 87.620000 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.104741450000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.104741450000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.104741450000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.104741450000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318094330000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.318094330000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.318094330000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.318094330000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.681905670000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.681905670000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.681905670000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.681905670000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.895258550000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.895258550000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.895258550000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.895258550000000 ] mass: 180.947880 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.084896990000000, 0.415103010000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.584896990000000, 0.415103010000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.084896990000000, 0.915103010000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.584896990000000, 0.915103010000000, 0.608147300000000 ] 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: [ 0.082149235000000, 0.417850765000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.582149235000000, 0.417850765000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.082149235000000, 0.917850765000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.582149235000000, 0.917850765000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.082149235000000, 0.164298475000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.582149235000000, 0.164298475000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.082149235000000, 0.664298475000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.582149235000000, 0.664298475000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.084896990000000, 0.169793985000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.584896990000000, 0.169793985000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.084896990000000, 0.669793985000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.584896990000000, 0.669793985000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.169793985000000, 0.084896990000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.669793985000000, 0.084896990000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.169793985000000, 0.584896990000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.669793985000000, 0.584896990000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.335701525000000, 0.417850765000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.835701525000000, 0.417850765000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.335701525000000, 0.917850765000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.835701525000000, 0.917850765000000, 0.193180150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.164298475000000, 0.082149235000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.664298475000000, 0.082149235000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.164298475000000, 0.582149235000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.664298475000000, 0.582149235000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.330206015000000, 0.415103010000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.830206015000000, 0.415103010000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.330206015000000, 0.915103010000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.830206015000000, 0.915103010000000, 0.608147300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.417850765000000, 0.335701525000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.917850765000000, 0.335701525000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.417850765000000, 0.835701525000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.917850765000000, 0.835701525000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.415103010000000, 0.330206015000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.915103010000000, 0.330206015000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.415103010000000, 0.830206015000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.915103010000000, 0.830206015000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.417850765000000, 0.082149235000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.917850765000000, 0.082149235000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.417850765000000, 0.582149235000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.917850765000000, 0.582149235000000, 0.806819850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.415103010000000, 0.084896990000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.915103010000000, 0.084896990000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.415103010000000, 0.584896990000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.915103010000000, 0.584896990000000, 0.391852700000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Sr) - [ 2.743992800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.743992800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.372651900000000 ]- # 2 (Sr) - [ 2.717869710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.717869710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.245416860000000 ]- # 3 (Sr) - [ 2.676649880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.676649880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.023456270000000 ]- # 4 (Sr) - [ 2.717869710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.717869710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.245416860000000 ]- # 5 (Sr) - [ 2.743992800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.743992800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.372651900000000 ]- # 6 (Ta) - [ 7.734217950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.734217950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.089010150000000 ]- # 7 (Ta) - [ 6.205832320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.205832320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.104838100000000 ]- # 8 (Ta) - [ 6.205832320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.205832320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.104838100000000 ]- # 9 (Ta) - 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