Bravais lattice: Rhombohedral [hexagonal setting] a b c 1.42650090 1.42650090 1.70155387 alpha beta gamma 90.00000000 90.00000000 120.00000000 ===== Decomposition of new basis vectors over input basis ===== 1.000000 -1.000000 0.000000 <--- 1 -1.000000 0.000000 1.000000 <--- 2 -1.000000 -1.000000 -1.000000 <--- 3 ==== Number of atoms in cell (only atoms of primitive cell): 1 ==== Atom positions (only atoms of primitive cell): 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: -3m1 -3 2/m 1 D3d 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: 166 (R -3 m) [h axes] - Short - Full - Schoenflies - names of point group: -3m1 -3 2/m 1 D3d Number of symmetry operations: 12 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 0.0 -1.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 3 -1.0 1.0 0.0 0.000 -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 0.000 0.0 0.0 -1.0 0.000 Operation: 5 1.0 -1.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 6 -1.0 0.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 7 -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: 8 0.0 1.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 9 1.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 10 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: 11 -1.0 1.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 12 1.0 0.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 ============================================================ ===== Number of possible shift vectors: 2 ===== ===== List of shift vectors: 0.0000 0.0000 0.0000 0.0000 0.0000 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