Magnetization is along 0.0000 0.0000 1.0000 direction Fe30_M001 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 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 LATSYM done Fe30_M001 B 1 229 RELA 5.416902 5.416902 5.416902 90.000000 90.000000 90.000000 1 0.00000000 0.00000000 0.00000000 1 2 Fe1 NPT= 781 R0=.000050000 RMT= 2.33000 Z: 26.00000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 THETA, PHI 0.0000000000000000 0.0000000000000000 SPIN COORD SYSTEM: 1.000000 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.000000 0.000000 1.000000 1.000000 0.000000 -0.000000 -0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 BR1 1.159922 0.000000 0.000000 0.000000 1.159922 0.000000 0.000000 0.000000 1.159922 BR1inv 0.862127 0.000000 0.000000 0.000000 0.862127 0.000000 0.000000 0.000000 0.862127 ****SYMMETRY OPERATION 1 in global cartesian coordinate system: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 in spin coordinate system: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 ****SYMMETRY OPERATION 2 in global cartesian coordinate system: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 in spin coordinate system: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 ****SYMMETRY OPERATION 3 in global cartesian coordinate system: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 in spin coordinate system: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 ****SYMMETRY OPERATION 4 in global cartesian coordinate system: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 in spin coordinate system: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 ****SYMMETRY OPERATION 5 in global cartesian coordinate system: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 in spin coordinate system: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 ****SYMMETRY OPERATION 6 in global cartesian coordinate system: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 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0.000000 0.000000 0.000000 1.000000 0.000000 in spin coordinate system: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ****SYMMETRY OPERATION 11 in global cartesian coordinate system: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 in spin coordinate system: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 ****SYMMETRY OPERATION 12 in global cartesian coordinate system: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 in spin coordinate system: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 ****SYMMETRY OPERATION 13 in global cartesian coordinate system: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 in spin coordinate system: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ****SYMMETRY OPERATION 14 in global cartesian coordinate system: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 in spin coordinate system: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ****SYMMETRY OPERATION 15 in global cartesian coordinate system: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 in spin coordinate system: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ****SYMMETRY OPERATION 16 in global cartesian coordinate system: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 in spin coordinate system: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ****SYMMETRY OPERATION 17 in global cartesian coordinate system: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 in spin coordinate system: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 ****SYMMETRY OPERATION 18 in global cartesian coordinate system: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 in spin coordinate system: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 ****SYMMETRY OPERATION 19 in global cartesian coordinate system: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 in spin coordinate system: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 ****SYMMETRY OPERATION 20 in global cartesian coordinate system: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 in spin coordinate system: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 ****SYMMETRY OPERATION 21 in global cartesian coordinate system: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 in spin coordinate system: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 ****SYMMETRY OPERATION 22 in global cartesian coordinate system: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 in spin coordinate system: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 ****SYMMETRY OPERATION 23 in global cartesian coordinate system: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 in spin coordinate system: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 ****SYMMETRY OPERATION 24 in global cartesian coordinate system: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 in spin coordinate system: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 ****SYMMETRY OPERATION 25 in global cartesian coordinate system: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 in spin coordinate system: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 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coordinate system: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ****SYMMETRY OPERATION 38 in global cartesian coordinate system: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 in spin coordinate system: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ****SYMMETRY OPERATION 39 in global cartesian coordinate system: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 in spin coordinate system: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ****SYMMETRY OPERATION 40 in global cartesian coordinate system: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 in spin coordinate system: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ****SYMMETRY OPERATION 41 in global cartesian coordinate system: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 in spin coordinate system: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 ****SYMMETRY OPERATION 42 in global cartesian coordinate system: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 in spin coordinate system: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 ****SYMMETRY OPERATION 43 in global cartesian coordinate system: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 in spin coordinate system: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 ****SYMMETRY OPERATION 44 in global cartesian coordinate system: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 in spin coordinate system: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 ****SYMMETRY OPERATION 45 in global cartesian coordinate system: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 in spin coordinate system: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 ****SYMMETRY OPERATION 46 in global cartesian coordinate system: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 in spin coordinate system: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 ****SYMMETRY OPERATION 47 in global cartesian coordinate system: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 in spin coordinate system: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 ****SYMMETRY OPERATION 48 in global cartesian coordinate system: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 in spin coordinate system: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 symmetry operation 1 1 0 0 0 1 0 0 0 1 operation type A preserve M direction symmetry operation 2 -1 0 0 0 -1 0 0 0 1 operation type A preserve M direction symmetry operation 3 -1 0 0 0 1 0 0 0 -1 operation type B *(time inv.) preserve M direction symmetry operation 4 1 0 0 0 -1 0 0 0 -1 operation type B *(time inv.) preserve M direction symmetry operation 5 0 1 0 0 0 1 1 0 0 operation type C does not preserve M direction symmetry operation 6 0 -1 0 0 0 -1 1 0 0 operation type C does not preserve M direction symmetry operation 7 0 -1 0 0 0 1 -1 0 0 operation type C does not preserve M direction symmetry operation 8 0 1 0 0 0 -1 -1 0 0 operation type C does not preserve M direction symmetry operation 9 0 0 1 1 0 0 0 1 0 operation type C does not preserve M direction symmetry operation 10 0 0 -1 -1 0 0 0 1 0 operation type C does not preserve M direction symmetry operation 11 0 0 -1 1 0 0 0 -1 0 operation type C does not preserve M direction symmetry operation 12 0 0 1 -1 0 0 0 -1 0 operation type C does not preserve M direction symmetry operation 13 0 1 0 1 0 0 0 0 -1 operation type B *(time inv.) preserve M direction symmetry operation 14 0 -1 0 -1 0 0 0 0 -1 operation type B *(time inv.) preserve M direction symmetry operation 15 0 -1 0 1 0 0 0 0 1 operation type A preserve M direction symmetry operation 16 0 1 0 -1 0 0 0 0 1 operation type A preserve M direction symmetry operation 17 1 0 0 0 0 -1 0 1 0 operation type C does not preserve M direction symmetry operation 18 -1 0 0 0 0 1 0 1 0 operation type C does not preserve M direction symmetry operation 19 -1 0 0 0 0 -1 0 -1 0 operation type C does not preserve M direction symmetry operation 20 1 0 0 0 0 1 0 -1 0 operation type C does not preserve M direction symmetry operation 21 0 0 -1 0 1 0 1 0 0 operation type C does not preserve M direction symmetry operation 22 0 0 1 0 -1 0 1 0 0 operation type C does not preserve M direction symmetry operation 23 0 0 1 0 1 0 -1 0 0 operation type C does not preserve M direction symmetry operation 24 0 0 -1 0 -1 0 -1 0 0 operation type C does not preserve M direction symmetry operation 25 -1 0 0 0 -1 0 0 0 -1 operation type A preserve M direction symmetry operation 26 1 0 0 0 1 0 0 0 -1 operation type A preserve M direction symmetry operation 27 1 0 0 0 -1 0 0 0 1 operation type B *(time inv.) preserve M direction symmetry operation 28 -1 0 0 0 1 0 0 0 1 operation type B *(time inv.) preserve M direction symmetry operation 29 0 -1 0 0 0 -1 -1 0 0 operation type C does not preserve M direction symmetry operation 30 0 1 0 0 0 1 -1 0 0 operation type C does not preserve M direction symmetry operation 31 0 1 0 0 0 -1 1 0 0 operation type C does not preserve M direction symmetry operation 32 0 -1 0 0 0 1 1 0 0 operation type C does not preserve M direction symmetry operation 33 0 0 -1 -1 0 0 0 -1 0 operation type C does not preserve M direction symmetry operation 34 0 0 1 1 0 0 0 -1 0 operation type C does not preserve M direction symmetry operation 35 0 0 1 -1 0 0 0 1 0 operation type C does not preserve M direction symmetry operation 36 0 0 -1 1 0 0 0 1 0 operation type C does not preserve M direction symmetry operation 37 0 -1 0 -1 0 0 0 0 1 operation type B *(time inv.) preserve M direction symmetry operation 38 0 1 0 1 0 0 0 0 1 operation type B *(time inv.) preserve M direction symmetry operation 39 0 1 0 -1 0 0 0 0 -1 operation type A preserve M direction symmetry operation 40 0 -1 0 1 0 0 0 0 -1 operation type A preserve M direction symmetry operation 41 -1 0 0 0 0 1 0 -1 0 operation type C does not preserve M direction symmetry operation 42 1 0 0 0 0 -1 0 -1 0 operation type C does not preserve M direction symmetry operation 43 1 0 0 0 0 1 0 1 0 operation type C does not preserve M direction symmetry operation 44 -1 0 0 0 0 -1 0 1 0 operation type C does not preserve M direction symmetry operation 45 0 0 1 0 -1 0 -1 0 0 operation type C does not preserve M direction symmetry operation 46 0 0 -1 0 1 0 -1 0 0 operation type C does not preserve M direction symmetry operation 47 0 0 -1 0 -1 0 1 0 0 operation type C does not preserve M direction symmetry operation 48 0 0 1 0 1 0 1 0 0 operation type C does not preserve M direction atom 1 not equivalent, new set 1 j ind2,ieq 1 1 1 natso= 1 multso 1 ieq 1 jatom,ind1,ind2 1 1 1 rotloc rotij rotlso 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 so. oper. 1 orig. 1 type A so. oper. 2 orig. 2 type A so. oper. 3 orig. 15 type A so. oper. 4 orig. 16 type A so. oper. 5 orig. 25 type A so. oper. 6 orig. 26 type A so. oper. 7 orig. 39 type A so. oper. 8 orig. 40 type A number of A-type operations= 8 so. oper. 9 orig. 3 type B so. oper. 10 orig. 4 type B so. oper. 11 orig. 13 type B so. oper. 12 orig. 14 type B so. oper. 13 orig. 27 type B so. oper. 14 orig. 28 type B so. oper. 15 orig. 37 type B so. oper. 16 orig. 38 type B number of B-type operations= 8 System has center of inversion Warning: clmfile 25 skipped Warning: clmfile 26 skipped Warning: clmfile 27 skipped Warning: clmfile 28 skipped Generating clm file 35 nw k j knew rhonew kold 80 2 49 0 -1 -1 0.104009 0.000000 -1 -1 0 81 4 49 0 0 -2 0.011933 0.000000 0 -2 0 82 6 49 1 -1 -2 0.008337 0.000000 -1 -2 1 83 8 49 0 -2 -2 -0.000323 0.000000 -2 -2 0 84 10 49 0 -1 -3 -0.001488 0.000000 -1 -3 0 85 11 49 -1 -3 0 -0.001488 0.000000 -3 0 -1 86 14 49 1 -2 -3 -0.000124 0.000000 -2 -3 1 87 15 49 -2 -3 1 -0.000124 0.000000 -3 1 -2 88 17 49 0 0 -4 0.000052 0.000000 0 -4 0 89 19 49 1 -1 -4 0.000222 0.000000 -1 -4 1 90 21 49 0 -3 -3 0.000111 0.000000 -3 -3 0 91 23 49 0 -2 -4 0.000141 0.000000 -2 -4 0 92 24 49 -2 -4 0 0.000141 0.000000 -4 0 -2 93 26 49 2 -3 -3 0.000064 0.000000 -3 -3 2 94 28 49 2 -2 -4 0.000031 0.000000 -2 -4 2 95 30 49 1 -3 -4 0.000080 0.000000 -3 -4 1 96 31 49 -3 -4 1 0.000080 0.000000 -4 1 -3 97 33 49 0 -1 -5 0.000040 0.000000 -1 -5 0 98 34 49 -1 -5 0 0.000040 0.000000 -5 0 -1 99 36 49 1 -2 -5 0.000241 0.000000 -2 -5 1 100 37 49 -2 -5 1 0.000241 0.000000 -5 1 -2 101 39 49 0 -4 -4 0.000078 0.000000 -4 -4 0 102 41 49 3 -3 -4 0.000175 0.000000 -3 -4 3 103 43 49 0 -3 -5 0.000175 0.000000 -3 -5 0 104 44 49 -3 -5 0 0.000175 0.000000 -5 0 -3 105 46 49 2 -4 -4 0.000176 0.000000 -4 -4 2 106 48 49 0 0 -6 0.000044 0.000000 0 -6 0 107 50 49 2 -3 -5 0.000322 0.000000 -3 -5 2 108 51 49 -3 -5 2 0.000322 0.000000 -5 2 -3 109 53 49 1 -1 -6 0.000161 0.000000 -1 -6 1 110 55 49 0 -2 -6 0.000135 0.000000 -2 -6 0 111 56 49 -2 -6 0 0.000135 0.000000 -6 0 -2 112 58 49 1 -4 -5 0.000207 0.000000 -4 -5 1 113 59 49 -4 -5 1 0.000207 0.000000 -5 1 -4 114 61 49 2 -2 -6 0.000072 0.000000 -2 -6 2 115 63 49 1 -3 -6 0.000091 0.000000 -3 -6 1 116 64 49 -3 -6 1 0.000091 0.000000 -6 1 -3 117 67 49 3 -4 -5 0.000026 0.000000 -4 -5 3 118 68 49 -4 -5 3 0.000026 0.000000 -5 3 -4 119 70 49 0 -5 -5 0.000006 0.000000 -5 -5 0 120 72 49 0 -1 -7 0.000013 0.000000 -1 -7 0 121 73 49 -1 -7 0 0.000013 0.000000 -7 0 -1 122 75 49 0 -4 -6 0.000008 0.000000 -4 -6 0 123 76 49 -4 -6 0 0.000008 0.000000 -6 0 -4 124 78 49 3 -3 -6 0.000009 0.000000 -3 -6 3 125 80 49 2 -5 -5 0.000009 0.000000 -5 -5 2 126 82 49 1 -2 -7 0.000017 0.000000 -2 -7 1 127 83 49 -2 -7 1 0.000017 0.000000 -7 1 -2 128 85 49 2 -4 -6 0.000028 0.000000 -4 -6 2 129 86 49 -4 -6 2 0.000028 0.000000 -6 2 -4 130 88 49 0 -3 -7 0.000022 0.000000 -3 -7 0 131 89 49 -3 -7 0 0.000022 0.000000 -7 0 -3 132 91 49 2 -3 -7 0.000077 0.000000 -3 -7 2 133 92 49 -3 -7 2 0.000077 0.000000 -7 2 -3 134 94 49 1 -5 -6 0.000077 0.000000 -5 -6 1 135 95 49 -5 -6 1 0.000077 0.000000 -6 1 -5 136 97 49 0 0 -8 0.000011 0.000000 0 -8 0 137 99 49 4 -5 -5 0.000048 0.000000 -5 -5 4 138 101 49 1 -4 -7 0.000097 0.000000 -4 -7 1 139 102 49 -4 -7 1 0.000097 0.000000 -7 1 -4 140 104 49 1 -1 -8 0.000048 0.000000 -1 -8 1 141 106 49 4 -4 -6 0.000049 0.000000 -4 -6 4 142 108 49 0 -2 -8 0.000049 0.000000 -2 -8 0 143 109 49 -2 -8 0 0.000049 0.000000 -8 0 -2 144 111 49 3 -5 -6 0.000096 0.000000 -5 -6 3 145 112 49 -5 -6 3 0.000096 0.000000 -6 3 -5 146 114 49 2 -2 -8 0.000044 0.000000 -2 -8 2 147 116 49 0 -6 -6 0.000022 0.000000 -6 -6 0 148 118 49 3 -4 -7 0.000078 0.000000 -4 -7 3 149 119 49 -4 -7 3 0.000078 0.000000 -7 3 -4 150 121 49 1 -3 -8 0.000078 0.000000 -3 -8 1 151 122 49 -3 -8 1 0.000078 0.000000 -8 1 -3 152 124 49 0 -5 -7 0.000039 0.000000 -5 -7 0 153 125 49 -5 -7 0 0.000039 0.000000 -7 0 -5 154 127 49 2 -6 -6 0.000033 0.000000 -6 -6 2 155 129 49 2 -5 -7 0.000052 0.000000 -5 -7 2 156 130 49 -5 -7 2 0.000052 0.000000 -7 2 -5 157 132 49 0 -4 -8 0.000020 0.000000 -4 -8 0 158 133 49 -4 -8 0 0.000020 0.000000 -8 0 -4 159 135 49 3 -3 -8 0.000014 0.000000 -3 -8 3 160 137 49 0 -1 -9 0.000014 0.000000 -1 -9 0 161 138 49 -1 -9 0 0.000014 0.000000 -9 0 -1 162 140 49 2 -4 -8 0.000018 0.000000 -4 -8 2 163 141 49 -4 -8 2 0.000018 0.000000 -8 2 -4 164 143 49 5 -5 -6 0.000006 0.000000 -5 -6 5 165 145 49 1 -6 -7 0.000011 0.000000 -6 -7 1 166 146 49 -6 -7 1 0.000011 0.000000 -7 1 -6 167 148 49 1 -2 -9 0.000011 0.000000 -2 -9 1 168 149 49 -2 -9 1 0.000011 0.000000 -9 1 -2 169 151 49 4 -6 -6 0.000003 0.000000 -6 -6 4 170 153 49 4 -5 -7 0.000005 0.000000 -5 -7 4 171 154 49 -5 -7 4 0.000005 0.000000 -7 4 -5 172 156 49 1 -5 -8 0.000005 0.000000 -5 -8 1 173 157 49 -5 -8 1 0.000005 0.000000 -8 1 -5 174 159 49 0 -3 -9 0.000002 0.000000 -3 -9 0 175 160 49 -3 -9 0 0.000002 0.000000 -9 0 -3 176 162 49 3 -6 -7 0.000008 0.000000 -6 -7 3 177 163 49 -6 -7 3 0.000008 0.000000 -7 3 -6 178 165 49 2 -3 -9 0.000008 0.000000 -3 -9 2 179 166 49 -3 -9 2 0.000008 0.000000 -9 2 -3 180 168 49 4 -4 -8 0.000006 0.000000 -4 -8 4 181 170 49 3 -5 -8 0.000016 0.000000 -5 -8 3 182 171 49 -5 -8 3 0.000016 0.000000 -8 3 -5 183 173 49 1 -4 -9 0.000016 0.000000 -4 -9 1 184 174 49 -4 -9 1 0.000016 0.000000 -9 1 -4 185 176 49 0 -7 -7 0.000004 0.000000 -7 -7 0 186 178 49 0 -6 -8 0.000011 0.000000 -6 -8 0 187 179 49 -6 -8 0 0.000011 0.000000 -8 0 -6 188 181 49 0 0 -10 0.000003 0.000000 0 -10 0 189 183 49 2 -7 -7 0.000013 0.000000 -7 -7 2 190 185 49 1 -1 -10 0.000013 0.000000 -1 -10 1 191 187 49 2 -6 -8 0.000031 0.000000 -6 -8 2 192 188 49 -6 -8 2 0.000031 0.000000 -8 2 -6 193 190 49 0 -2 -10 0.000015 0.000000 -2 -10 0 194 191 49 -2 -10 0 0.000015 0.000000 -10 0 -2 195 193 49 3 -4 -9 0.000034 0.000000 -4 -9 3 196 194 49 -4 -9 3 0.000034 0.000000 -9 3 -4 197 196 49 0 -5 -9 0.000000 0.000000 -5 -9 0 198 197 49 -5 -9 0 0.000000 0.000000 -9 0 -5 Generating clm file 36 nw k j knew rhonew kold Generating clm file 37 nw k j knew rhonew kold SYMSO done Fe30_M001 s-o calc. M|| 0.00 0.00 1.00 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 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 LATSYM done Fe30_M001 s-o calc. M|| 0.00 0.00 1.00 1 0.0000000 0.0000000 0.0000000 2 2.7084510 2.7084510 2.7084510 Fe1 : 2 Atome, Index 1 bis 2 RSTRUCT done number of atoms: 2 ATOM: -1 Fe1 G 1 oper. # 1 1 GM= Fe1 G 2 oper. # 2 -1 GM= Fe1 G 3 oper. # 3 2 || x GM= Fe1 G 4 oper. # 4 2 || y GM= Fe1 G 5 oper. # 5 2 || z GM= Fe1 G 6 oper. # 6 m n z GM= Fe1 G 7 oper. # 7 m n y GM= Fe1 G 8 oper. # 8 m n x GM= Fe1 G 9 oper. # 11 4 || z GM= Fe1 G10 oper. # 12 m n 110 GM= Fe1 G11 oper. # 13 m n -110 GM= Fe1 G12 oper. # 18 2 || 110 GM= Fe1 G13 oper. # 19 2 || -110 GM= Fe1 G14 oper. # 34 S4 || z GM= Fe1 G15 oper. # 37 4 || z GM= Fe1 G16 oper. # 48 S4 || z GM= check whether the operations form a group 16 SYMMETRY OPERATIONS FORM A GROUP ,GROUP MULTIPLICATION TABLE: i 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 j 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2 2 1 8 7 6 5 4 3 16 12 13 10 11 15 14 9 3 3 8 1 5 4 7 6 2 13 14 16 15 9 10 12 11 4 4 7 5 1 3 8 2 6 12 16 14 9 15 11 13 10 5 5 6 4 3 1 2 8 7 15 11 10 13 12 16 9 14 6 6 5 7 8 2 1 3 4 14 13 12 11 10 9 16 15 7 7 4 6 2 8 3 1 5 10 9 15 16 14 13 11 12 8 8 3 2 6 7 4 5 1 11 15 9 14 16 12 10 13 9 9 16 12 13 15 14 11 10 5 7 8 4 3 2 1 6 10 10 12 16 14 11 13 15 9 8 1 5 2 6 4 7 3 11 11 13 14 16 10 12 9 15 7 5 1 6 2 3 8 4 12 12 10 9 15 13 11 14 16 3 2 6 1 5 7 4 8 13 13 11 15 9 12 10 16 14 4 6 2 5 1 8 3 7 14 14 15 11 10 16 9 12 13 2 3 4 8 7 5 6 1 15 15 14 13 12 9 16 10 11 1 8 7 3 4 6 5 2 16 16 9 10 11 14 15 13 12 6 4 3 7 8 1 2 5 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 ==============================================