Bravais lattice: Tetragonal primitive a b c 7.53344600 7.53344600 16.85126100 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: 0.25000000 0.75000000 0.00000000 Fe1 0.75000000 0.25000000 0.00000000 Fe1 0.75000000 0.75000000 0.14940000 As1 0.25000000 0.25000000 0.85060000 As1 0.75000000 0.75000000 0.66350000 Sr1 0.25000000 0.25000000 0.33650000 Sr1 0.25000000 0.75000000 0.50000000 F1 0.75000000 0.25000000 0.50000000 F1 ==== Number of nonequivalent sorts: 4 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: -4m2 -4m2 D2d 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 0.25000000 0.75000000 0.00000000 Fe1 0.75000000 0.25000000 0.00000000 Fe1 Sort number: 2 Names of point group: 4mm 4mm C4v 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 0.75000000 0.75000000 0.14940000 As1 0.25000000 0.25000000 0.85060000 As1 Sort number: 3 Names of point group: 4mm 4mm C4v 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 0.75000000 0.75000000 0.66350000 Sr1 0.25000000 0.25000000 0.33650000 Sr1 Sort number: 4 Names of point group: -4m2 -4m2 D2d 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 0.25000000 0.75000000 0.50000000 F1 0.75000000 0.25000000 0.50000000 F1 ====================================================================== Number and name of space group: 129 (P 4/n m m) [origin choice 2] - Short - Full - Schoenflies - names of point group: 4/mmm 4/m 2/m 2/m D4h Number of symmetry operations: 16 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 0.500 0.0 0.0 1.0 0.000 Operation: 3 0.0 -1.0 0.0 0.500 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 0.500 0.0 0.0 1.0 0.000 Operation: 5 -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: 6 1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 7 0.0 1.0 0.0 0.500 1.0 0.0 0.0 0.500 0.0 0.0 -1.0 0.000 Operation: 8 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: 9 -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: 10 1.0 0.0 0.0 0.500 0.0 1.0 0.0 0.500 0.0 0.0 -1.0 0.000 Operation: 11 0.0 1.0 0.0 0.500 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 12 0.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.500 0.0 0.0 -1.0 0.000 Operation: 13 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: 14 -1.0 0.0 0.0 0.500 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 15 0.0 -1.0 0.0 0.500 -1.0 0.0 0.0 0.500 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 ============================================================ ===== Number of possible shift vectors: 4 ===== ===== List of shift vectors: 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.5000 0.5000 0.0000 0.5000 0.5000 0.5000 List of shifted cells: Cell #1 Shift vector: 0.0000 0.0000 0.5000 Nonequivalent atoms : 0.25000000 0.75000000 0.50000000 Fe1 0.75000000 0.25000000 0.50000000 Fe1 0.75000000 0.75000000 0.64940000 As1 0.25000000 0.25000000 0.35060000 As1 0.75000000 0.75000000 0.16350000 Sr1 0.25000000 0.25000000 0.83650000 Sr1 0.25000000 0.75000000 0.00000000 F1 0.75000000 0.25000000 0.00000000 F1 Cell #2 Shift vector: 0.5000 0.5000 0.0000 Nonequivalent atoms : 0.75000000 0.25000000 0.00000000 Fe1 0.25000000 0.75000000 0.00000000 Fe1 0.25000000 0.25000000 0.14940000 As1 0.75000000 0.75000000 0.85060000 As1 0.25000000 0.25000000 0.66350000 Sr1 0.75000000 0.75000000 0.33650000 Sr1 0.75000000 0.25000000 0.50000000 F1 0.25000000 0.75000000 0.50000000 F1 Cell #3 Shift vector: 0.5000 0.5000 0.5000 Nonequivalent atoms : 0.75000000 0.25000000 0.50000000 Fe1 0.25000000 0.75000000 0.50000000 Fe1 0.25000000 0.25000000 0.64940000 As1 0.75000000 0.75000000 0.35060000 As1 0.25000000 0.25000000 0.16350000 Sr1 0.75000000 0.75000000 0.83650000 Sr1 0.75000000 0.25000000 0.00000000 F1 0.25000000 0.75000000 0.00000000 F1