blebleble Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOMIC POSITIONS: 1 0.00000000 0.00000000 0.00000000 2 5.00890800 5.65576150 2.72328450 3 1.76614096 4.09929594 0.00000000 4 6.77504896 1.55646556 2.72328450 5 3.24276704 9.75505744 2.72328450 6 8.25167504 7.21222706 0.00000000 PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 8 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 8 PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES 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 Symmetry operation 2 -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 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 Symmetry operation 4 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 Symmetry operation 5 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 -5.00891 5.65576 2.72328 -1.0000 0.0000 0.0000 0.5000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.5000 Symmetry operation 6 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 -5.00891 5.65576 2.72328 1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.5000 Symmetry operation 7 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -5.00891 5.65576 2.72328 1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.5000 Symmetry operation 8 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 -5.00891 5.65576 2.72328 -1.0000 0.0000 0.0000 0.5000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.5000 DETERMINATION OF POINTGROUP FOR ALL POSITIONS blebleble 1 0.0000000 0.0000000 0.0000000 2 10.0178160 0.0000000 0.0000000 3 0.0000000 11.3115230 0.0000000 4 0.0000000 0.0000000 5.4465690 5 5.0089080 5.6557615 2.7232845 6 15.0267240 5.6557615 2.7232845 7 5.0089080 16.9672845 2.7232845 8 5.0089080 5.6557615 8.1698535 Fe : 8 Atoms, Index 1 to 8 9 1.7661410 4.0992959 0.0000000 10 11.7839570 4.0992959 0.0000000 11 1.7661410 15.4108189 0.0000000 12 1.7661410 4.0992959 5.4465690 13 6.7750490 1.5564656 2.7232845 14 16.7928650 1.5564656 2.7232845 15 6.7750490 12.8679886 2.7232845 16 6.7750490 1.5564656 8.1698535 17 3.2427670 9.7550574 2.7232845 18 13.2605830 9.7550574 2.7232845 19 3.2427670 21.0665804 2.7232845 20 3.2427670 9.7550574 8.1698535 21 8.2516750 7.2122271 0.0000000 22 18.2694910 7.2122271 0.0000000 23 8.2516750 18.5237501 0.0000000 24 8.2516750 7.2122271 5.4465690 As : 16 Atoms, Index 9 to 24 number of atoms: 24 ATOM: -1 Fe operation # 1 1 Fe operation # 2 -1 Fe operation # 5 2 || z Fe operation # 6 m n z pointgroup is 2/m (neg. iatnr!!) axes should be: 2 || z, m n z z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 0.0000 0.0000 0.0000 0 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 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 ============================================== ATOM: -2 As operation # 1 1 As operation # 6 m n z pointgroup is m (neg. iatnr!!) axes should be: m n z z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 1.0000 0.0000 0.0000 0 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 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 ==============================================