warning: !!! Bravais lattice has changed. ---------------------------------------------------------------------- Bravais lattice: Orthorhombic C-base centred a b c 10.58965100 24.59819700 10.58965100 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 0.000000 1.000000 <--- 2 0.000000 -1.000000 0.000000 <--- 3 ==== Number of atoms in cell (only atoms of primitive cell): 10 ==== Atom positions (only atoms of primitive cell): 0.00000000 0.00000000 0.25000000 Fe1 0.00000000 0.00000000 0.75000000 Fe1 0.50000000 0.00000000 0.25000000 Fe2 0.50000000 0.00000000 0.75000000 Fe2 0.25000000 0.89550000 0.50000000 As1 0.75000000 0.10450000 0.50000000 As1 0.75000000 0.89550000 0.00000000 As1 0.25000000 0.10450000 0.00000000 As1 0.25000000 0.25000000 0.50000000 Ba1 0.75000000 0.25000000 0.00000000 Ba1 ==== Number of nonequivalent sorts: 4 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: 222 222 D2 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 0.00000000 0.00000000 0.25000000 Fe1 0.00000000 0.00000000 0.75000000 Fe1 Sort number: 2 Names of point group: 222 222 D2 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 0.00000000 0.25000000 Fe2 0.50000000 0.00000000 0.75000000 Fe2 Sort number: 3 Names of point group: m m Cs New basis vectors for this point group: 0.5000 0.5000 0.0000 <--- 1 -1.0000 0.0000 0.0000 <--- 2 0.0000 0.0000 1.0000 <--- 3 Atom positions: 4 0.25000000 0.89550000 0.50000000 As1 0.75000000 0.10450000 0.50000000 As1 0.75000000 0.89550000 0.00000000 As1 0.25000000 0.10450000 0.00000000 As1 Sort number: 4 Names of point group: 2/m 2/m C2h New basis vectors for this point group: 0.5000 0.5000 0.0000 <--- 1 -1.0000 0.0000 0.0000 <--- 2 0.0000 0.0000 1.0000 <--- 3 Atom positions: 2 0.25000000 0.25000000 0.50000000 Ba1 0.75000000 0.25000000 0.00000000 Ba1 ====================================================================== Number and name of space group: 66 (C c c 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 0.000 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.500 Operation: 4 1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.500 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 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.500 Operation: 8 -1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.500 ============================================================ ===== Number of possible shift vectors: 4 ===== ===== List of shift vectors: 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.5000 0.0000 0.0000 0.5000 0.0000 0.5000 List of shifted cells: Cell #1 Shift vector: 0.0000 0.0000 0.5000 Nonequivalent atoms : 0.00000000 0.00000000 0.75000000 Fe1 0.00000000 0.00000000 0.25000000 Fe1 0.50000000 0.00000000 0.75000000 Fe2 0.50000000 0.00000000 0.25000000 Fe2 0.25000000 0.89550000 0.00000000 As1 0.75000000 0.10450000 0.00000000 As1 0.75000000 0.89550000 0.50000000 As1 0.25000000 0.10450000 0.50000000 As1 0.25000000 0.25000000 0.00000000 Ba1 0.75000000 0.25000000 0.50000000 Ba1 Cell #2 Shift vector: 0.5000 0.0000 0.0000 Nonequivalent atoms : 0.50000000 0.00000000 0.25000000 Fe1 0.50000000 0.00000000 0.75000000 Fe1 0.00000000 0.00000000 0.25000000 Fe2 0.00000000 0.00000000 0.75000000 Fe2 0.75000000 0.89550000 0.50000000 As1 0.25000000 0.10450000 0.50000000 As1 0.25000000 0.89550000 0.00000000 As1 0.75000000 0.10450000 0.00000000 As1 0.75000000 0.25000000 0.50000000 Ba1 0.25000000 0.25000000 0.00000000 Ba1 Cell #3 Shift vector: 0.5000 0.0000 0.5000 Nonequivalent atoms : 0.50000000 0.00000000 0.75000000 Fe1 0.50000000 0.00000000 0.25000000 Fe1 0.00000000 0.00000000 0.75000000 Fe2 0.00000000 0.00000000 0.25000000 Fe2 0.75000000 0.89550000 0.00000000 As1 0.25000000 0.10450000 0.00000000 As1 0.25000000 0.89550000 0.50000000 As1 0.75000000 0.10450000 0.50000000 As1 0.75000000 0.25000000 0.00000000 Ba1 0.25000000 0.25000000 0.50000000 Ba1