Fe30_M001 s-o calc. M|| 0.00 0.00 1.00 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 WARNING !!!!!! nsym found by symmetry differs from iord read in struct 48 16 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 10 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 7 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 5 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 11 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 12 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 6 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 13 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 4 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 8 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 9 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 16 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 15 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 3 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 14 in struct file DETERMINATION OF POINTGROUP FOR ALL POSITIONS Fe30_M001 s-o calc. M|| 0.00 0.00 1.00 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 ****** IATNR IN STRUCT_ST CHANGED TO A POSITIVE NUMBER ****** lm: 0 0 4 0 4 4 6 0 6 4 ==============================================