Bravais lattice: Tetragonal primitive a b c 7.32212500 7.32212500 16.21612400 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 0.16370000 As1 0.25000000 0.25000000 0.83630000 As1 0.75000000 0.75000000 0.65220000 Ca1 0.25000000 0.25000000 0.34780000 Ca1 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 0.16370000 As1 0.25000000 0.25000000 0.83630000 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 0.65220000 Ca1 0.25000000 0.25000000 0.34780000 Ca1 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 0.66370000 As1 0.25000000 0.25000000 0.33630000 As1 0.75000000 0.75000000 0.15220000 Ca1 0.25000000 0.25000000 0.84780000 Ca1 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 0.16370000 As1 0.75000000 0.75000000 0.83630000 As1 0.25000000 0.25000000 0.65220000 Ca1 0.75000000 0.75000000 0.34780000 Ca1 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 0.66370000 As1 0.75000000 0.75000000 0.33630000 As1 0.25000000 0.25000000 0.15220000 Ca1 0.75000000 0.75000000 0.84780000 Ca1 0.75000000 0.25000000 0.00000000 F1 0.25000000 0.75000000 0.00000000 F1