Bravais lattice: Triclinic a b c 1.10000000 1.20000000 1.30000000 alpha beta gamma 91.00000000 92.00000000 93.00000000 ===== 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: 1 ==== Atom positions: 0.00000000 0.00000000 0.00000000 Atom ==== Number of nonequivalent sorts: 1 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: -1 -1 Ci 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: 1 0.00000000 0.00000000 0.00000000 Atom ====================================================================== Number and name of space group: 2 (P -1) - Short - Full - Schoenflies - names of point group: -1 -1 Ci Number of symmetry operations: 2 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 ============================================================ ===== Number of possible shift vectors: 8 ===== ===== List of shift vectors: 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.5000 0.0000 0.0000 0.5000 0.5000 0.5000 0.0000 0.0000 0.5000 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 : 0.00000000 0.00000000 0.50000000 Atom Cell #2 Shift vector: 0.0000 0.5000 0.0000 Nonequivalent atoms : 0.00000000 0.50000000 0.00000000 Atom Cell #3 Shift vector: 0.0000 0.5000 0.5000 Nonequivalent atoms : 0.00000000 0.50000000 0.50000000 Atom Cell #4 Shift vector: 0.5000 0.0000 0.0000 Nonequivalent atoms : 0.50000000 0.00000000 0.00000000 Atom Cell #5 Shift vector: 0.5000 0.0000 0.5000 Nonequivalent atoms : 0.50000000 0.00000000 0.50000000 Atom Cell #6 Shift vector: 0.5000 0.5000 0.0000 Nonequivalent atoms : 0.50000000 0.50000000 0.00000000 Atom Cell #7 Shift vector: 0.5000 0.5000 0.5000 Nonequivalent atoms : 0.50000000 0.50000000 0.50000000 Atom