K122 Bravais Matrix: -0.50000 0.50000 0.50000 0.50000 -0.50000 0.50000 0.50000 0.50000 -0.50000 ATOMIC POSITIONS: 1 3.62827550 0.00000000 6.54317925 2 0.00000000 3.62827550 6.54317925 3 0.00000000 0.00000000 16.93113063 4 0.00000000 0.00000000 9.24158637 5 0.00000000 0.00000000 0.00000000 PGLSYM: THE CRYSTAL SYSTEM IS TETRAGONAL PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 16 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 16 PGBSYM: SPACE GROUP IS SYMMORPHIC PGBSYM: SPACE GROUP CONTAINS INVERSION Symmetry operation 1 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 6 in struct file Symmetry operation 2 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 12 in struct file Symmetry operation 3 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 9 in struct file Symmetry operation 4 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 7 in struct file Symmetry operation 5 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 8 in struct file Symmetry operation 6 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 10 in struct file Symmetry operation 7 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 13 in struct file Symmetry operation 8 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 3 in struct file Symmetry operation 9 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 11 in struct file Symmetry operation 10 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 5 in struct file Symmetry operation 11 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 2 in struct file Symmetry operation 12 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 16 in struct file Symmetry operation 13 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 15 in struct file Symmetry operation 14 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 1 in struct file Symmetry operation 15 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 4 in struct file Symmetry operation 16 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 14 in struct file DETERMINATION OF POINTGROUP FOR ALL POSITIONS K122 1 3.6282755 0.0000000 6.5431792 2 0.0000000 3.6282755 19.6295377 3 0.0000000 3.6282755 6.5431792 4 3.6282755 0.0000000 19.6295377 Fe1 : 4 Atoms, Index 1 to 4 5 0.0000000 0.0000000 16.9311306 6 3.6282755 3.6282755 3.8447721 7 0.0000000 0.0000000 9.2415864 8 3.6282755 3.6282755 22.3279449 As1 : 4 Atoms, Index 5 to 8 9 0.0000000 0.0000000 0.0000000 10 3.6282755 3.6282755 13.0863585 K 1 : 2 Atoms, Index 9 to 10 number of atoms: 10 ATOM: -1 Fe1 operation # 1 1 Fe1 operation # 5 2 || z Fe1 operation # 7 m n y Fe1 operation # 8 m n x Fe1 operation # 18 2 || 110 Fe1 operation # 19 2 || -110 Fe1 operation # 34 S4 || z Fe1 operation # 48 S4 || z pointgroup is -42m (neg. iatnr!!) axes should be: -4 || z, 2 || x z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 1.0000 1.0000 0.0000 1 LOCAL ROT MATRIX: NEW OLD 0.7071068-0.7071068 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 lm: 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 ============================================== ATOM: -2 As1 operation # 1 1 As1 operation # 5 2 || z As1 operation # 7 m n y As1 operation # 8 m n x As1 operation # 11 4 || z As1 operation # 12 m n 110 As1 operation # 13 m n -110 As1 operation # 37 4 || z pointgroup is 4mm (neg. iatnr!!) axes should be: 4 || z, m n y z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 0.0000 1.0000 0.0000 2 LOCAL ROT MATRIX: NEW OLD 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 lm: 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 ============================================== ATOM: -3 K 1 operation # 1 1 K 1 operation # 2 -1 K 1 operation # 3 2 || x K 1 operation # 4 2 || y K 1 operation # 5 2 || z K 1 operation # 6 m n z K 1 operation # 7 m n y K 1 operation # 8 m n x K 1 operation # 11 4 || z K 1 operation # 12 m n 110 K 1 operation # 13 m n -110 K 1 operation # 18 2 || 110 K 1 operation # 19 2 || -110 K 1 operation # 34 S4 || z K 1 operation # 37 4 || z K 1 operation # 48 S4 || z pointgroup is 4/mmm (neg. iatnr!!) axes should be: 4 || z, m n z, m n x z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 0.0000 1.0000 0.0000 2 LOCAL ROT MATRIX: NEW OLD 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 lm: 0 0 2 0 4 0 4 4 6 0 6 4 ==============================================