Bravais lattice: Orthorhombic primitive a b c 5.49500000 2.94600000 4.05300000 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: 8 ==== Atom positions: 0.03600000 0.25000000 0.11000000 B 0.46400000 0.75000000 0.61000000 B 0.96400000 0.75000000 0.89000000 B 0.53600000 0.25000000 0.39000000 B 0.18000000 0.25000000 0.62500000 Fe 0.32000000 0.75000000 0.12500000 Fe 0.82000000 0.75000000 0.37500000 Fe 0.68000000 0.25000000 0.87500000 Fe ==== Number of nonequivalent sorts: 2 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: m m Cs New basis vectors for this point group: 1.0000 0.0000 0.0000 <--- 1 0.0000 0.0000 -1.0000 <--- 2 0.0000 1.0000 0.0000 <--- 3 Atom positions: 4 0.03600000 0.25000000 0.11000000 B 0.46400000 0.75000000 0.61000000 B 0.96400000 0.75000000 0.89000000 B 0.53600000 0.25000000 0.39000000 B 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 0.0000 -1.0000 <--- 2 0.0000 1.0000 0.0000 <--- 3 Atom positions: 4 0.18000000 0.25000000 0.62500000 Fe 0.32000000 0.75000000 0.12500000 Fe 0.82000000 0.75000000 0.37500000 Fe 0.68000000 0.25000000 0.87500000 Fe ====================================================================== Number and name of space group: 62 (P n m a) - 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 0.500 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.500 Operation: 3 -1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.500 0.0 0.0 -1.0 0.000 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 0.500 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.500 Operation: 7 1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.500 0.0 0.0 1.0 0.000 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 : 0.03600000 0.25000000 0.61000000 B 0.46400000 0.75000000 0.11000000 B 0.96400000 0.75000000 0.39000000 B 0.53600000 0.25000000 0.89000000 B 0.18000000 0.25000000 0.12500000 Fe 0.32000000 0.75000000 0.62500000 Fe 0.82000000 0.75000000 0.87500000 Fe 0.68000000 0.25000000 0.37500000 Fe Cell #2 Shift vector: 0.0000 0.5000 0.0000 Nonequivalent atoms : 0.03600000 0.75000000 0.11000000 B 0.46400000 0.25000000 0.61000000 B 0.96400000 0.25000000 0.89000000 B 0.53600000 0.75000000 0.39000000 B 0.18000000 0.75000000 0.62500000 Fe 0.32000000 0.25000000 0.12500000 Fe 0.82000000 0.25000000 0.37500000 Fe 0.68000000 0.75000000 0.87500000 Fe Cell #3 Shift vector: 0.0000 0.5000 0.5000 Nonequivalent atoms : 0.03600000 0.75000000 0.61000000 B 0.46400000 0.25000000 0.11000000 B 0.96400000 0.25000000 0.39000000 B 0.53600000 0.75000000 0.89000000 B 0.18000000 0.75000000 0.12500000 Fe 0.32000000 0.25000000 0.62500000 Fe 0.82000000 0.25000000 0.87500000 Fe 0.68000000 0.75000000 0.37500000 Fe Cell #4 Shift vector: 0.5000 0.0000 0.0000 Nonequivalent atoms : 0.53600000 0.25000000 0.11000000 B 0.96400000 0.75000000 0.61000000 B 0.46400000 0.75000000 0.89000000 B 0.03600000 0.25000000 0.39000000 B 0.68000000 0.25000000 0.62500000 Fe 0.82000000 0.75000000 0.12500000 Fe 0.32000000 0.75000000 0.37500000 Fe 0.18000000 0.25000000 0.87500000 Fe Cell #5 Shift vector: 0.5000 0.0000 0.5000 Nonequivalent atoms : 0.53600000 0.25000000 0.61000000 B 0.96400000 0.75000000 0.11000000 B 0.46400000 0.75000000 0.39000000 B 0.03600000 0.25000000 0.89000000 B 0.68000000 0.25000000 0.12500000 Fe 0.82000000 0.75000000 0.62500000 Fe 0.32000000 0.75000000 0.87500000 Fe 0.18000000 0.25000000 0.37500000 Fe Cell #6 Shift vector: 0.5000 0.5000 0.0000 Nonequivalent atoms : 0.53600000 0.75000000 0.11000000 B 0.96400000 0.25000000 0.61000000 B 0.46400000 0.25000000 0.89000000 B 0.03600000 0.75000000 0.39000000 B 0.68000000 0.75000000 0.62500000 Fe 0.82000000 0.25000000 0.12500000 Fe 0.32000000 0.25000000 0.37500000 Fe 0.18000000 0.75000000 0.87500000 Fe Cell #7 Shift vector: 0.5000 0.5000 0.5000 Nonequivalent atoms : 0.53600000 0.75000000 0.61000000 B 0.96400000 0.25000000 0.11000000 B 0.46400000 0.25000000 0.39000000 B 0.03600000 0.75000000 0.89000000 B 0.68000000 0.75000000 0.12500000 Fe 0.82000000 0.25000000 0.62500000 Fe 0.32000000 0.25000000 0.87500000 Fe 0.18000000 0.75000000 0.37500000 Fe