Bravais lattice: Cubic primitive a b c 3.87800000 3.87800000 3.87800000 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: 5 ==== Atom positions: 0.00000000 0.00000000 0.00000000 C 0.26500000 0.26500000 0.26500000 Fe 0.73500000 0.73500000 0.26500000 Fe 0.73500000 0.26500000 0.73500000 Fe 0.26500000 0.73500000 0.73500000 Fe ==== Number of nonequivalent sorts: 2 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: -43m -43m Td 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 C Sort number: 2 Names of point group: 3m1 3m1 C3v New basis vectors for this point group: 1.0000 -1.0000 0.0000 <--- 1 0.0000 1.0000 -1.0000 <--- 2 1.0000 1.0000 1.0000 <--- 3 Atom positions: 4 0.26500000 0.26500000 0.26500000 Fe 0.73500000 0.73500000 0.26500000 Fe 0.73500000 0.26500000 0.73500000 Fe 0.26500000 0.73500000 0.73500000 Fe ====================================================================== Number and name of space group: 215 (P -4 3 m) - Short - Full - Schoenflies - names of point group: -43m -43m Td Number of symmetry operations: 24 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 ============================================================ ===== Number of possible shift vectors: 2 ===== ===== List of shift vectors: 0.0000 0.0000 0.0000 0.5000 0.5000 0.5000 List of shifted cells: Cell #1 Shift vector: 0.5000 0.5000 0.5000 Nonequivalent atoms : 0.50000000 0.50000000 0.50000000 C 0.76500000 0.76500000 0.76500000 Fe 0.23500000 0.23500000 0.76500000 Fe 0.23500000 0.76500000 0.23500000 Fe 0.76500000 0.23500000 0.23500000 Fe