Bravais lattice: Tetragonal primitive a b c 3.10800000 3.10800000 5.88700000 alpha beta gamma 90.00000000 90.00000000 90.00000000 ===== Decomposition of new basis vectors over input basis ===== 1.000000 0.000000 0.000000 <--- 1 0.000000 1.000000 0.000000 <--- 2 0.000000 0.000000 1.000000 <--- 3 ==== Number of atoms in cell: 4 ==== Atom positions: 0.25000000 0.25000000 0.10000000 Cu 0.75000000 0.75000000 0.90000000 Cu 0.25000000 0.25000000 0.64999200 Ti 0.75000000 0.75000000 0.35000800 Ti ==== Number of nonequivalent sorts: 2 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: 4mm 4mm C4v 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: 2 0.25000000 0.25000000 0.10000000 Cu 0.75000000 0.75000000 0.90000000 Cu Sort number: 2 Names of point group: 4mm 4mm C4v 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: 2 0.25000000 0.25000000 0.64999200 Ti 0.75000000 0.75000000 0.35000800 Ti ====================================================================== Number and name of space group: 129 (P 4/n m m) [origin choice 2] - Short - Full - Schoenflies - names of point group: 4/mmm 4/m 2/m 2/m D4h Number of symmetry operations: 16 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 0.500 0.0 -1.0 0.0 0.500 0.0 0.0 1.0 0.000 Operation: 3 0.0 -1.0 0.0 0.500 1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 4 0.0 1.0 0.0 0.000 -1.0 0.0 0.0 0.500 0.0 0.0 1.0 0.000 Operation: 5 -1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.500 0.0 0.0 -1.0 0.000 Operation: 6 1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 7 0.0 1.0 0.0 0.500 1.0 0.0 0.0 0.500 0.0 0.0 -1.0 0.000 Operation: 8 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: 9 -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: 10 1.0 0.0 0.0 0.500 0.0 1.0 0.0 0.500 0.0 0.0 -1.0 0.000 Operation: 11 0.0 1.0 0.0 0.500 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 12 0.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.500 0.0 0.0 -1.0 0.000 Operation: 13 1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.500 0.0 0.0 1.0 0.000 Operation: 14 -1.0 0.0 0.0 0.500 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 15 0.0 -1.0 0.0 0.500 -1.0 0.0 0.0 0.500 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 ============================================================ ===== Number of possible shift vectors: 4 ===== ===== List of shift vectors: 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.5000 0.5000 0.0000 0.5000 0.5000 0.5000 List of shifted cells: Cell #1 Shift vector: 0.0000 0.0000 0.5000 Nonequivalent atoms : 0.25000000 0.25000000 0.60000000 Cu 0.75000000 0.75000000 0.40000000 Cu 0.25000000 0.25000000 0.14999200 Ti 0.75000000 0.75000000 0.85000800 Ti Cell #2 Shift vector: 0.5000 0.5000 0.0000 Nonequivalent atoms : 0.75000000 0.75000000 0.10000000 Cu 0.25000000 0.25000000 0.90000000 Cu 0.75000000 0.75000000 0.64999200 Ti 0.25000000 0.25000000 0.35000800 Ti Cell #3 Shift vector: 0.5000 0.5000 0.5000 Nonequivalent atoms : 0.75000000 0.75000000 0.60000000 Cu 0.25000000 0.25000000 0.40000000 Cu 0.75000000 0.75000000 0.14999200 Ti 0.25000000 0.25000000 0.85000800 Ti