Bravais lattice: Cubic body centred a b c 6.22600000 6.22600000 6.22600000 alpha beta gamma 89.99999999 89.99999999 89.99999999 ===== Decomposition of new basis vectors over input basis ===== 1.000000 0.000000 1.000000 <--- 1 1.000000 1.000000 0.000000 <--- 2 0.000000 1.000000 1.000000 <--- 3 ==== Number of atoms in cell (only atoms of primitive cell): 7 ==== Atom positions (only atoms of primitive cell): 0.50000000 0.50000000 0.00000000 Pt 0.00000000 0.50000000 0.50000000 Pt 0.50000000 0.00000000 0.50000000 Pt 0.25000000 0.25000000 0.25000000 O 0.75000000 0.75000000 0.25000000 O 0.75000000 0.25000000 0.75000000 O 0.25000000 0.75000000 0.75000000 O ==== Number of nonequivalent sorts: 2 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: 4/mmm 4/m 2/m 2/m D4h New basis vectors for this point group: 1.0000 0.0000 0.0000 <--- 1 0.0000 1.0000 0.0000 <--- 2 0.0000 0.0000 1.0000 <--- 3 Atom positions: 3 0.50000000 0.50000000 0.00000000 Pt 0.00000000 0.50000000 0.50000000 Pt 0.50000000 0.00000000 0.50000000 Pt Sort number: 2 Names of point group: -3m1 -3 2/m 1 D3d New basis vectors for this point group: -1.0000 1.0000 0.0000 <--- 1 0.0000 -1.0000 1.0000 <--- 2 0.5000 0.5000 0.5000 <--- 3 Atom positions: 4 0.25000000 0.25000000 0.25000000 O 0.75000000 0.75000000 0.25000000 O 0.75000000 0.25000000 0.75000000 O 0.25000000 0.75000000 0.75000000 O ====================================================================== Number and name of space group: 229 (I m -3 m) - Short - Full - Schoenflies - names of point group: m-3m 4/m -3 2/m Oh Number of symmetry operations: 48 Operation: 1 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 2 -1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 3 -1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 4 1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 5 0.0 0.0 1.0 0.000 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 Operation: 6 0.0 0.0 1.0 0.000 -1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 Operation: 7 0.0 0.0 -1.0 0.000 -1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 Operation: 8 0.0 0.0 -1.0 0.000 1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 Operation: 9 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 1.0 0.0 0.0 0.000 Operation: 10 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 -1.0 0.0 0.0 0.000 Operation: 11 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 -1.0 0.0 0.0 0.000 Operation: 12 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 1.0 0.0 0.0 0.000 Operation: 13 0.0 1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 14 0.0 -1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 15 0.0 1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 16 0.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 17 1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 0.0 -1.0 0.0 0.000 Operation: 18 -1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 0.0 1.0 0.0 0.000 Operation: 19 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 0.0 -1.0 0.0 0.000 Operation: 20 1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 0.0 1.0 0.0 0.000 Operation: 21 0.0 0.0 1.0 0.000 0.0 1.0 0.0 0.000 -1.0 0.0 0.0 0.000 Operation: 22 0.0 0.0 1.0 0.000 0.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.000 Operation: 23 0.0 0.0 -1.0 0.000 0.0 1.0 0.0 0.000 1.0 0.0 0.0 0.000 Operation: 24 0.0 0.0 -1.0 0.000 0.0 -1.0 0.0 0.000 -1.0 0.0 0.0 0.000 Operation: 25 -1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 26 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 27 1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 28 -1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 29 0.0 0.0 -1.0 0.000 -1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 Operation: 30 0.0 0.0 -1.0 0.000 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 Operation: 31 0.0 0.0 1.0 0.000 1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 Operation: 32 0.0 0.0 1.0 0.000 -1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 Operation: 33 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 -1.0 0.0 0.0 0.000 Operation: 34 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 1.0 0.0 0.0 0.000 Operation: 35 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 1.0 0.0 0.0 0.000 Operation: 36 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 -1.0 0.0 0.0 0.000 Operation: 37 0.0 -1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 38 0.0 1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 39 0.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 40 0.0 1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 41 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 0.0 1.0 0.0 0.000 Operation: 42 1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 0.0 -1.0 0.0 0.000 Operation: 43 1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 0.0 1.0 0.0 0.000 Operation: 44 -1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 0.0 -1.0 0.0 0.000 Operation: 45 0.0 0.0 -1.0 0.000 0.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.000 Operation: 46 0.0 0.0 -1.0 0.000 0.0 1.0 0.0 0.000 -1.0 0.0 0.0 0.000 Operation: 47 0.0 0.0 1.0 0.000 0.0 -1.0 0.0 0.000 -1.0 0.0 0.0 0.000 Operation: 48 0.0 0.0 1.0 0.000 0.0 1.0 0.0 0.000 1.0 0.0 0.0 0.000 ============================================================ ===== Number of possible shift vectors: 1 ===== ===== List of shift vectors: 0.0000 0.0000 0.0000