Bravais lattice: Tetragonal primitive a b c 5.51889100 5.51889100 6.95380200 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: 12 ==== Atom positions: 0.40880000 0.59120000 0.75000000 Si 0.59120000 0.40880000 0.25000000 Si 0.90880000 0.90880000 0.50000000 Si 0.09120000 0.09120000 0.00000000 Si 0.37840000 0.17300000 0.75140000 Si 0.62160000 0.82700000 0.25140000 Si 0.32700000 0.87840000 0.50140000 Si 0.67300000 0.12160000 0.00140000 Si 0.12160000 0.67300000 0.99860000 Si 0.87840000 0.32700000 0.49860000 Si 0.17300000 0.37840000 0.24860000 Si 0.82700000 0.62160000 0.74860000 Si ==== Number of nonequivalent sorts: 2 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: 2 2 C2 New basis vectors for this point group: 0.0000 0.0000 1.0000 <--- 1 -1.0000 -1.0000 0.0000 <--- 2 1.0000 -1.0000 0.0000 <--- 3 Atom positions: 4 0.40880000 0.59120000 0.75000000 Si (1) 0.59120000 0.40880000 0.25000000 Si (1) 0.90880000 0.90880000 0.50000000 Si (1) 0.09120000 0.09120000 0.00000000 Si (1) Sort number: 2 Names of point group: 1 1 C1 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: 8 0.37840000 0.17300000 0.75140000 Si (2) 0.62160000 0.82700000 0.25140000 Si (2) 0.32700000 0.87840000 0.50140000 Si (2) 0.67300000 0.12160000 0.00140000 Si (2) 0.12160000 0.67300000 0.99860000 Si (2) 0.87840000 0.32700000 0.49860000 Si (2) 0.17300000 0.37840000 0.24860000 Si (2) 0.82700000 0.62160000 0.74860000 Si (2) ====================================================================== Number and name of space group: 96 (P 43 21 2) - Short - Full - Schoenflies - names of point group: 422 422 D4 Number of symmetry operations: 8 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 0.500 Operation: 3 0.0 -1.0 0.0 0.500 1.0 0.0 0.0 0.500 0.0 0.0 1.0 0.750 Operation: 4 0.0 1.0 0.0 0.500 -1.0 0.0 0.0 0.500 0.0 0.0 1.0 0.250 Operation: 5 -1.0 0.0 0.0 0.500 0.0 1.0 0.0 0.500 0.0 0.0 -1.0 0.750 Operation: 6 1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.500 0.0 0.0 -1.0 0.250 Operation: 7 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: 8 0.0 -1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.500 ============================================================ ===== 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 : 0.40880000 0.59120000 0.25000000 Si (1) 0.59120000 0.40880000 0.75000000 Si (1) 0.90880000 0.90880000 0.00000000 Si (1) 0.09120000 0.09120000 0.50000000 Si (1) 0.37840000 0.17300000 0.25140000 Si (2) 0.62160000 0.82700000 0.75140000 Si (2) 0.32700000 0.87840000 0.00140000 Si (2) 0.67300000 0.12160000 0.50140000 Si (2) 0.12160000 0.67300000 0.49860000 Si (2) 0.87840000 0.32700000 0.99860000 Si (2) 0.17300000 0.37840000 0.74860000 Si (2) 0.82700000 0.62160000 0.24860000 Si (2) Cell #2 Shift vector: 0.5000 0.5000 0.0000 Nonequivalent atoms : 0.90880000 0.09120000 0.75000000 Si (1) 0.09120000 0.90880000 0.25000000 Si (1) 0.40880000 0.40880000 0.50000000 Si (1) 0.59120000 0.59120000 0.00000000 Si (1) 0.87840000 0.67300000 0.75140000 Si (2) 0.12160000 0.32700000 0.25140000 Si (2) 0.82700000 0.37840000 0.50140000 Si (2) 0.17300000 0.62160000 0.00140000 Si (2) 0.62160000 0.17300000 0.99860000 Si (2) 0.37840000 0.82700000 0.49860000 Si (2) 0.67300000 0.87840000 0.24860000 Si (2) 0.32700000 0.12160000 0.74860000 Si (2) Cell #3 Shift vector: 0.5000 0.5000 0.5000 Nonequivalent atoms : 0.90880000 0.09120000 0.25000000 Si (1) 0.09120000 0.90880000 0.75000000 Si (1) 0.40880000 0.40880000 0.00000000 Si (1) 0.59120000 0.59120000 0.50000000 Si (1) 0.87840000 0.67300000 0.25140000 Si (2) 0.12160000 0.32700000 0.75140000 Si (2) 0.82700000 0.37840000 0.00140000 Si (2) 0.17300000 0.62160000 0.50140000 Si (2) 0.62160000 0.17300000 0.49860000 Si (2) 0.37840000 0.82700000 0.99860000 Si (2) 0.67300000 0.87840000 0.74860000 Si (2) 0.32700000 0.12160000 0.24860000 Si (2)