Bravais lattice: Orthorhombic primitive a b c 4.31800000 4.70400000 2.83000000 alpha beta gamma 90.00000000 90.00000000 90.00000000 ===== Decomposition of new basis vectors over input basis ===== 0.000000 1.000000 0.000000 <--- 1 1.000000 0.000000 0.000000 <--- 2 0.000000 0.000000 -1.000000 <--- 3 ==== Number of atoms in cell: 6 ==== Atom positions: 0.50000000 0.50000000 0.50000000 C 0.00000000 0.00000000 0.00000000 C 0.75000000 0.16666700 0.50000000 Fe 0.25000000 0.83333300 0.50000000 Fe 0.75000000 0.66666700 0.00000000 Fe 0.25000000 0.33333300 0.00000000 Fe ==== Number of nonequivalent sorts: 2 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: 2/m 2/m C2h 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 0.50000000 0.50000000 0.50000000 C 0.00000000 0.00000000 0.00000000 C Sort number: 2 Names of point group: m m Cs 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: 4 0.75000000 0.16666700 0.50000000 Fe 0.25000000 0.83333300 0.50000000 Fe 0.75000000 0.66666700 0.00000000 Fe 0.25000000 0.33333300 0.00000000 Fe ====================================================================== Number and name of space group: 58 (P n n m) - Short - Full - Schoenflies - names of point group: mmm 2/m 2/m 2/m D2h 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 0.000 Operation: 3 -1.0 0.0 0.0 0.500 0.0 1.0 0.0 0.500 0.0 0.0 -1.0 0.500 Operation: 4 1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.500 0.0 0.0 -1.0 0.500 Operation: 5 -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: 6 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: 7 1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.500 0.0 0.0 1.0 0.500 Operation: 8 -1.0 0.0 0.0 0.500 0.0 1.0 0.0 0.500 0.0 0.0 1.0 0.500 ============================================================ ===== 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 : 0.50000000 0.50000000 0.00000000 C 0.00000000 0.00000000 0.50000000 C 0.75000000 0.16666700 0.00000000 Fe 0.25000000 0.83333300 0.00000000 Fe 0.75000000 0.66666700 0.50000000 Fe 0.25000000 0.33333300 0.50000000 Fe Cell #2 Shift vector: 0.0000 0.5000 0.0000 Nonequivalent atoms : 0.50000000 0.00000000 0.50000000 C 0.00000000 0.50000000 0.00000000 C 0.75000000 0.66666700 0.50000000 Fe 0.25000000 0.33333300 0.50000000 Fe 0.75000000 0.16666700 0.00000000 Fe 0.25000000 0.83333300 0.00000000 Fe Cell #3 Shift vector: 0.0000 0.5000 0.5000 Nonequivalent atoms : 0.50000000 0.00000000 0.00000000 C 0.00000000 0.50000000 0.50000000 C 0.75000000 0.66666700 0.00000000 Fe 0.25000000 0.33333300 0.00000000 Fe 0.75000000 0.16666700 0.50000000 Fe 0.25000000 0.83333300 0.50000000 Fe Cell #4 Shift vector: 0.5000 0.0000 0.0000 Nonequivalent atoms : 0.00000000 0.50000000 0.50000000 C 0.50000000 0.00000000 0.00000000 C 0.25000000 0.16666700 0.50000000 Fe 0.75000000 0.83333300 0.50000000 Fe 0.25000000 0.66666700 0.00000000 Fe 0.75000000 0.33333300 0.00000000 Fe Cell #5 Shift vector: 0.5000 0.0000 0.5000 Nonequivalent atoms : 0.00000000 0.50000000 0.00000000 C 0.50000000 0.00000000 0.50000000 C 0.25000000 0.16666700 0.00000000 Fe 0.75000000 0.83333300 0.00000000 Fe 0.25000000 0.66666700 0.50000000 Fe 0.75000000 0.33333300 0.50000000 Fe Cell #6 Shift vector: 0.5000 0.5000 0.0000 Nonequivalent atoms : 0.00000000 0.00000000 0.50000000 C 0.50000000 0.50000000 0.00000000 C 0.25000000 0.66666700 0.50000000 Fe 0.75000000 0.33333300 0.50000000 Fe 0.25000000 0.16666700 0.00000000 Fe 0.75000000 0.83333300 0.00000000 Fe Cell #7 Shift vector: 0.5000 0.5000 0.5000 Nonequivalent atoms : 0.00000000 0.00000000 0.00000000 C 0.50000000 0.50000000 0.50000000 C 0.25000000 0.66666700 0.00000000 Fe 0.75000000 0.33333300 0.00000000 Fe 0.25000000 0.16666700 0.50000000 Fe 0.75000000 0.83333300 0.50000000 Fe