Fe30_M001 Bravais Matrix: -0.50000 0.50000 0.50000 0.50000 -0.50000 0.50000 0.50000 0.50000 -0.50000 ATOMIC POSITIONS: 1 0.00000000 0.00000000 0.00000000 PGLSYM: THE CRYSTAL SYSTEM IS CUBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 48 PGBSYM: SPACE GROUP IS SYMMORPHIC PGBSYM: SPACE GROUP CONTAINS INVERSION 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 4 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 39 in struct file Symmetry operation 3 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 42 in struct file Symmetry operation 4 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 this is operation 12 in struct file Symmetry operation 5 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 8 in struct file Symmetry operation 6 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 this is operation 45 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 25 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 13 in struct file Symmetry operation 9 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 19 in struct file Symmetry operation 10 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 this is operation 34 in struct file Symmetry operation 11 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 31 in struct file Symmetry operation 12 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 this is operation 22 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 14 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 26 in struct file Symmetry operation 15 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 29 in struct file Symmetry operation 16 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 this is operation 23 in struct file Symmetry operation 17 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 17 in struct file Symmetry operation 18 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 this is operation 35 in struct file Symmetry operation 19 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 this is operation 33 in struct file Symmetry operation 20 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 this is operation 20 in struct file Symmetry operation 21 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 this is operation 24 in struct file Symmetry operation 22 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 this is operation 30 in struct file Symmetry operation 23 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 27 in struct file Symmetry operation 24 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 25 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 40 in struct file Symmetry operation 26 -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 3 in struct file Symmetry operation 27 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 6 in struct file Symmetry operation 28 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 this is operation 48 in struct file Symmetry operation 29 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 44 in struct file Symmetry operation 30 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 this is operation 9 in struct file Symmetry operation 31 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 this is operation 11 in struct file Symmetry operation 32 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 this is operation 41 in struct file Symmetry operation 33 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 this is operation 47 in struct file Symmetry operation 34 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 this is operation 5 in struct file Symmetry operation 35 -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 36 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 38 in struct file Symmetry operation 37 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 this is operation 46 in struct file Symmetry operation 38 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 this is operation 7 in struct file Symmetry operation 39 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 this is operation 10 in struct file Symmetry operation 40 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 this is operation 43 in struct file Symmetry operation 41 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 37 in struct file Symmetry operation 42 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 43 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 this is operation 21 in struct file Symmetry operation 44 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 this is operation 32 in struct file Symmetry operation 45 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 this is operation 36 in struct file Symmetry operation 46 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 this is operation 18 in struct file Symmetry operation 47 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 48 -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 28 in struct file DETERMINATION OF POINTGROUP FOR ALL POSITIONS Fe30_M001 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 5.4169020 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 3 0.0000000 5.4169020 0.0000000 0.0000000 1.0000000 0.0000000 4 0.0000000 0.0000000 5.4169020 0.0000000 0.0000000 1.0000000 5 2.7084510 2.7084510 2.7084510 0.5000000 0.5000000 0.5000000 Fe1 : 5 Atoms, Index 1 to 5 number of atoms: 5 ATOM: 1 Fe1 operation # 1 1 Fe1 operation # 2 -1 Fe1 operation # 3 2 || x Fe1 operation # 4 2 || y Fe1 operation # 5 2 || z Fe1 operation # 6 m n z Fe1 operation # 7 m n y Fe1 operation # 8 m n x Fe1 operation # 9 4 || x Fe1 operation # 10 4 || y Fe1 operation # 11 4 || z Fe1 operation # 12 m n 110 Fe1 operation # 13 m n -110 Fe1 operation # 14 m n 101 Fe1 operation # 15 m n 011 Fe1 operation # 16 m n -101 Fe1 operation # 17 m n 0-11 Fe1 operation # 18 2 || 110 Fe1 operation # 19 2 || -110 Fe1 operation # 20 2 || 101 Fe1 operation # 21 2 || 011 Fe1 operation # 22 2 || -101 Fe1 operation # 23 2 || 0-11 Fe1 operation # 24 3 || 111 Fe1 operation # 25 3 || 11-1 Fe1 operation # 26 3 || -111 Fe1 operation # 27 3 || 1-11 Fe1 operation # 28 S6 || 111 Fe1 operation # 29 S6 || -1-11 Fe1 operation # 30 S6 || 1-1-1 Fe1 operation # 31 S6 || 1-11 Fe1 operation # 32 S4 || x Fe1 operation # 33 S4 || y Fe1 operation # 34 S4 || z Fe1 operation # 35 4 || x Fe1 operation # 36 4 || y Fe1 operation # 37 4 || z Fe1 operation # 38 3 || 111 Fe1 operation # 39 3 || 11-1 Fe1 operation # 40 3 || -111 Fe1 operation # 41 3 || 1-11 Fe1 operation # 42 S6 || 111 Fe1 operation # 43 S6 || -1-11 Fe1 operation # 44 S6 || 1-1-1 Fe1 operation # 45 S6 || 1-11 Fe1 operation # 46 S4 || x Fe1 operation # 47 S4 || y Fe1 operation # 48 S4 || z pointgroup is m3m (pos. iatnr!!) axes should be: any 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 4 0 4 4 6 0 6 4 ==============================================