Magnetization is along -1.0000 1.0000 1.0000 direction 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 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 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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 0.95531661812450919 2.3561944901923448 SPIN COORD SYSTEM: -0.408248 -0.707107 -0.577350 0.408248 -0.707107 0.577350 -0.816497 0.000000 0.577350 -0.408248 0.408248 -0.816497 -0.707107 -0.707107 0.000000 -0.577350 0.577350 0.577350 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: 0.333333 -0.000000 -0.942809 0.000000 -1.000000 0.000000 -0.942809 0.000000 -0.333333 ****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: -0.666667 -0.577350 0.471405 -0.577350 -0.000000 -0.816497 0.471405 -0.816497 -0.333333 ****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: -0.666667 0.577350 0.471405 0.577350 0.000000 0.816497 0.471405 0.816497 -0.333333 ****SYMMETRY OPERATION 5 in global cartesian coordinate system: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 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coordinate system: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 in spin coordinate system: -1.000000 -0.000000 0.000000 -0.000000 1.000000 -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: -0.333333 0.000000 0.942809 0.000000 -1.000000 0.000000 0.942809 0.000000 0.333333 ****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: 0.666667 -0.577350 -0.471405 0.577350 -0.000000 0.816497 -0.471405 -0.816497 0.333333 ****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: 0.666667 0.577350 -0.471405 -0.577350 0.000000 -0.816497 -0.471405 0.816497 0.333333 ****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: 0.166667 0.866025 -0.471405 -0.288675 0.500000 0.816497 0.942809 0.000000 0.333333 ****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: -0.833333 0.288675 -0.471405 0.288675 -0.500000 -0.816497 -0.471405 -0.816497 0.333333 ****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: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 -0.000000 -1.000000 ****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: 0.166667 -0.288675 0.942809 0.866025 0.500000 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1.000000 in spin coordinate system: 0.666667 -0.577350 -0.471405 -0.577350 -0.000000 -0.816497 -0.471405 -0.816497 0.333333 ****SYMMETRY OPERATION 29 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: 0.166667 -0.866025 -0.471405 -0.288675 -0.500000 0.816497 0.942809 0.000000 0.333333 ****SYMMETRY OPERATION 30 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: -0.833333 -0.288675 -0.471405 0.288675 0.500000 -0.816497 -0.471405 0.816497 0.333333 ****SYMMETRY OPERATION 31 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: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 0.000000 -0.000000 -1.000000 ****SYMMETRY OPERATION 32 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: 0.166667 0.288675 0.942809 0.866025 -0.500000 0.000000 -0.471405 -0.816497 0.333333 ****SYMMETRY OPERATION 33 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: 0.166667 -0.288675 0.942809 -0.866025 -0.500000 0.000000 -0.471405 0.816497 0.333333 ****SYMMETRY OPERATION 34 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: 0.500000 -0.866025 0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000 ****SYMMETRY OPERATION 35 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: 0.166667 0.866025 -0.471405 0.288675 -0.500000 -0.816497 0.942809 0.000000 0.333333 ****SYMMETRY OPERATION 36 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: -0.833333 0.288675 -0.471405 -0.288675 0.500000 0.816497 -0.471405 -0.816497 0.333333 ****SYMMETRY OPERATION 37 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: 1.000000 0.000000 -0.000000 0.000000 -1.000000 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: 0.333333 -0.000000 -0.942809 -0.000000 1.000000 -0.000000 -0.942809 -0.000000 -0.333333 ****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: -0.666667 0.577350 0.471405 -0.577350 0.000000 -0.816497 0.471405 0.816497 -0.333333 ****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: -0.666667 -0.577350 0.471405 0.577350 -0.000000 0.816497 0.471405 -0.816497 -0.333333 ****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: -0.166667 -0.866025 0.471405 0.288675 -0.500000 -0.816497 -0.942809 -0.000000 -0.333333 ****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: 0.833333 -0.288675 0.471405 -0.288675 0.500000 0.816497 0.471405 0.816497 -0.333333 ****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: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 0.000000 1.000000 ****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: -0.166667 0.288675 -0.942809 -0.866025 -0.500000 0.000000 0.471405 -0.816497 -0.333333 ****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: -0.166667 -0.288675 -0.942809 0.866025 -0.500000 -0.000000 0.471405 0.816497 -0.333333 ****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: -0.500000 -0.866025 0.000000 -0.866025 0.500000 0.000000 0.000000 0.000000 1.000000 ****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: -0.166667 0.866025 0.471405 -0.288675 -0.500000 0.816497 -0.942809 -0.000000 -0.333333 ****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: 0.833333 0.288675 0.471405 0.288675 0.500000 -0.816497 0.471405 -0.816497 -0.333333 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 C does not preserve M direction symmetry operation 3 -1 0 0 0 1 0 0 0 -1 operation type C does not preserve M direction symmetry operation 4 1 0 0 0 -1 0 0 0 -1 operation type C does not 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 A 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 A 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 C does not preserve M direction symmetry operation 15 0 -1 0 1 0 0 0 0 1 operation type C does not preserve M direction symmetry operation 16 0 1 0 -1 0 0 0 0 1 operation type C does not 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 B *(time inv.) 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 B *(time inv.) 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 C does not preserve M direction symmetry operation 27 1 0 0 0 -1 0 0 0 1 operation type C does not preserve M direction symmetry operation 28 -1 0 0 0 1 0 0 0 1 operation type C does not 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 A 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 A 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 C does not preserve M direction symmetry operation 39 0 1 0 -1 0 0 0 0 -1 operation type C does not preserve M direction symmetry operation 40 0 -1 0 1 0 0 0 0 -1 operation type C does not 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 B *(time inv.) 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 B *(time inv.) 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. 7 type A so. oper. 3 orig. 10 type A so. oper. 4 orig. 25 type A so. oper. 5 orig. 31 type A so. oper. 6 orig. 34 type A number of A-type operations= 6 so. oper. 7 orig. 13 type B so. oper. 8 orig. 19 type B so. oper. 9 orig. 22 type B so. oper. 10 orig. 37 type B so. oper. 11 orig. 43 type B so. oper. 12 orig. 46 type B number of B-type operations= 6 System has center of inversion Generating clm file 25 Generating clm file 26 Generating clm file 27 nw k j knew rhonew kold Generating clm file 28 nw k j knew rhonew kold Generating clm file 35 nw k j knew rhonew kold 80 2 49 0 -1 -1 -0.004460 0.000000 0 1 -1 81 5 49 1 -1 -2 -0.014903 0.000000 -1 1 -2 82 6 49 -1 1 -2 -0.014903 0.000000 -1 -1 2 83 8 49 0 -2 -2 -0.001275 0.000000 0 2 -2 84 10 49 0 -1 -3 0.000075 0.000000 0 1 -3 85 12 49 2 -2 -2 0.000411 0.000000 -2 2 -2 86 14 49 1 -2 -3 0.002220 0.000000 -1 2 -3 87 15 49 -1 2 -3 0.002220 0.000000 -1 -2 3 88 16 49 -1 -2 3 0.002220 0.000000 1 2 3 89 19 49 1 -1 -4 0.000463 0.000000 -1 1 -4 90 20 49 -1 1 -4 0.000463 0.000000 -1 -1 4 91 22 49 0 -3 -3 0.000225 0.000000 0 3 -3 92 24 49 0 -2 -4 0.000255 0.000000 0 2 -4 93 26 49 2 -3 -3 0.000079 0.000000 -2 3 -3 94 27 49 -2 3 -3 0.000079 0.000000 2 3 3 95 29 49 2 -2 -4 0.000021 0.000000 -2 2 -4 96 30 49 -2 2 -4 0.000021 0.000000 -2 -2 4 97 32 49 1 -3 -4 0.000003 0.000000 -1 3 -4 98 33 49 -1 3 -4 0.000003 0.000000 -1 -3 4 99 34 49 -1 -3 4 0.000003 0.000000 1 3 4 100 36 49 0 -1 -5 0.000001 0.000000 0 1 -5 101 38 49 1 -2 -5 0.000000 0.000000 -1 2 -5 102 39 49 -1 2 -5 0.000000 0.000000 -1 -2 5 103 40 49 -1 -2 5 0.000000 0.000000 1 2 5 104 42 49 0 -4 -4 0.000000 0.000000 0 4 -4 105 44 49 3 -3 -4 0.000000 0.000000 -3 3 -4 106 45 49 -3 3 -4 0.000000 0.000000 -3 -3 4 107 47 49 0 -3 -5 0.000000 0.000000 0 3 -5 108 49 49 2 -4 -4 0.000000 0.000000 -2 4 -4 109 50 49 -2 4 -4 0.000000 0.000000 2 4 4 110 53 49 2 -3 -5 0.000000 0.000000 -2 3 -5 111 54 49 -2 3 -5 0.000000 0.000000 -2 -3 5 112 55 49 -2 -3 5 0.000000 0.000000 2 3 5 113 57 49 1 -1 -6 0.000000 0.000000 -1 1 -6 114 58 49 -1 1 -6 0.000000 0.000000 -1 -1 6 115 60 49 0 -2 -6 0.000000 0.000000 0 2 -6 116 62 49 1 -4 -5 0.000000 0.000000 -1 4 -5 117 63 49 -1 4 -5 0.000000 0.000000 -1 -4 5 118 64 49 -1 -4 5 0.000000 0.000000 1 4 5 119 66 49 2 -2 -6 0.000000 0.000000 -2 2 -6 120 67 49 -2 2 -6 0.000000 0.000000 -2 -2 6 121 69 49 1 -3 -6 0.000000 0.000000 -1 3 -6 122 70 49 -1 3 -6 0.000000 0.000000 -1 -3 6 123 71 49 -1 -3 6 0.000000 0.000000 1 3 6 124 73 49 4 -4 -4 0.000000 0.000000 -4 4 -4 125 75 49 3 -4 -5 0.000000 0.000000 -3 4 -5 126 76 49 -3 4 -5 0.000000 0.000000 -3 -4 5 127 77 49 -3 -4 5 0.000000 0.000000 3 4 5 128 79 49 0 -5 -5 0.000000 0.000000 0 5 -5 129 81 49 0 -1 -7 0.000000 0.000000 0 1 -7 130 83 49 0 -4 -6 0.000000 0.000000 0 4 -6 131 85 49 3 -3 -6 0.000000 0.000000 -3 3 -6 132 86 49 -3 3 -6 0.000000 0.000000 -3 -3 6 133 88 49 2 -5 -5 0.000000 0.000000 -2 5 -5 134 89 49 -2 5 -5 0.000000 0.000000 2 5 5 135 91 49 1 -2 -7 0.000000 0.000000 -1 2 -7 136 92 49 -1 2 -7 0.000000 0.000000 -1 -2 7 137 93 49 -1 -2 7 0.000000 0.000000 1 2 7 138 95 49 2 -4 -6 0.000000 0.000000 -2 4 -6 139 96 49 -2 4 -6 0.000000 0.000000 -2 -4 6 140 97 49 -2 -4 6 0.000000 0.000000 2 4 6 141 99 49 0 -3 -7 0.000000 0.000000 0 3 -7 142 101 49 2 -3 -7 0.000000 0.000000 -2 3 -7 143 102 49 -2 3 -7 0.000000 0.000000 -2 -3 7 144 103 49 -2 -3 7 0.000000 0.000000 2 3 7 145 105 49 1 -5 -6 0.000000 0.000000 -1 5 -6 146 106 49 -1 5 -6 0.000000 0.000000 -1 -5 6 147 107 49 -1 -5 6 0.000000 0.000000 1 5 6 148 110 49 4 -5 -5 0.000000 0.000000 -4 5 -5 149 111 49 -4 5 -5 0.000000 0.000000 4 5 5 150 113 49 1 -4 -7 0.000000 0.000000 -1 4 -7 151 114 49 -1 4 -7 0.000000 0.000000 -1 -4 7 152 115 49 -1 -4 7 0.000000 0.000000 1 4 7 153 117 49 1 -1 -8 0.000000 0.000000 -1 1 -8 154 118 49 -1 1 -8 0.000000 0.000000 -1 -1 8 155 120 49 4 -4 -6 0.000000 0.000000 -4 4 -6 156 121 49 -4 4 -6 0.000000 0.000000 -4 -4 6 157 123 49 0 -2 -8 0.000000 0.000000 0 2 -8 158 125 49 3 -5 -6 0.000000 0.000000 -3 5 -6 159 126 49 -3 5 -6 0.000000 0.000000 -3 -5 6 160 127 49 -3 -5 6 0.000000 0.000000 3 5 6 161 129 49 2 -2 -8 0.000000 0.000000 -2 2 -8 162 130 49 -2 2 -8 0.000000 0.000000 -2 -2 8 163 132 49 0 -6 -6 0.000000 0.000000 0 6 -6 164 134 49 3 -4 -7 0.000000 0.000000 -3 4 -7 165 135 49 -3 4 -7 0.000000 0.000000 -3 -4 7 166 136 49 -3 -4 7 0.000000 0.000000 3 4 7 167 138 49 1 -3 -8 0.000000 0.000000 -1 3 -8 168 139 49 -1 3 -8 0.000000 0.000000 -1 -3 8 169 140 49 -1 -3 8 0.000000 0.000000 1 3 8 170 142 49 0 -5 -7 0.000000 0.000000 0 5 -7 171 144 49 2 -6 -6 0.000000 0.000000 -2 6 -6 172 145 49 -2 6 -6 0.000000 0.000000 2 6 6 173 147 49 2 -5 -7 0.000000 0.000000 -2 5 -7 174 148 49 -2 5 -7 0.000000 0.000000 -2 -5 7 175 149 49 -2 -5 7 0.000000 0.000000 2 5 7 176 151 49 0 -4 -8 0.000000 0.000000 0 4 -8 177 153 49 3 -3 -8 0.000000 0.000000 -3 3 -8 178 154 49 -3 3 -8 0.000000 0.000000 -3 -3 8 179 156 49 0 -1 -9 0.000000 0.000000 0 1 -9 180 158 49 2 -4 -8 0.000000 0.000000 -2 4 -8 181 159 49 -2 4 -8 0.000000 0.000000 -2 -4 8 182 160 49 -2 -4 8 0.000000 0.000000 2 4 8 183 162 49 5 -5 -6 0.000000 0.000000 -5 5 -6 184 163 49 -5 5 -6 0.000000 0.000000 -5 -5 6 185 165 49 1 -6 -7 0.000000 0.000000 -1 6 -7 186 166 49 -1 6 -7 0.000000 0.000000 -1 -6 7 187 167 49 -1 -6 7 0.000000 0.000000 1 6 7 188 169 49 1 -2 -9 0.000000 0.000000 -1 2 -9 189 170 49 -1 2 -9 0.000000 0.000000 -1 -2 9 190 171 49 -1 -2 9 0.000000 0.000000 1 2 9 191 173 49 4 -6 -6 0.000000 0.000000 -4 6 -6 192 174 49 -4 6 -6 0.000000 0.000000 4 6 6 193 176 49 4 -5 -7 0.000000 0.000000 -4 5 -7 194 177 49 -4 5 -7 0.000000 0.000000 -4 -5 7 195 178 49 -4 -5 7 0.000000 0.000000 4 5 7 196 180 49 1 -5 -8 0.000000 0.000000 -1 5 -8 197 181 49 -1 5 -8 0.000000 0.000000 -1 -5 8 198 182 49 -1 -5 8 0.000000 0.000000 1 5 8 199 184 49 0 -3 -9 0.000000 0.000000 0 3 -9 200 186 49 3 -6 -7 0.000000 0.000000 -3 6 -7 201 187 49 -3 6 -7 0.000000 0.000000 -3 -6 7 202 188 49 -3 -6 7 0.000000 0.000000 3 6 7 203 190 49 2 -3 -9 0.000000 0.000000 -2 3 -9 204 191 49 -2 3 -9 0.000000 0.000000 -2 -3 9 205 192 49 -2 -3 9 0.000000 0.000000 2 3 9 206 194 49 4 -4 -8 0.000000 0.000000 -4 4 -8 207 195 49 -4 4 -8 0.000000 0.000000 -4 -4 8 208 197 49 3 -5 -8 0.000000 0.000000 -3 5 -8 209 198 49 -3 5 -8 0.000000 0.000000 -3 -5 8 210 199 49 -3 -5 8 0.000000 0.000000 3 5 8 211 201 49 1 -4 -9 0.000000 0.000000 -1 4 -9 212 202 49 -1 4 -9 0.000000 0.000000 -1 -4 9 213 203 49 -1 -4 9 0.000000 0.000000 1 4 9 214 205 49 0 -7 -7 0.000000 0.000000 0 7 -7 215 207 49 0 -6 -8 0.000000 0.000000 0 6 -8 216 210 49 2 -7 -7 0.000000 0.000000 -2 7 -7 217 211 49 -2 7 -7 0.000000 0.000000 2 7 7 218 213 49 1 -1 -10 0.000000 0.000000 -1 1 -10 219 214 49 -1 1 -10 0.000000 0.000000 -1 -1 10 220 216 49 2 -6 -8 0.000000 0.000000 -2 6 -8 221 217 49 -2 6 -8 0.000000 0.000000 -2 -6 8 222 218 49 -2 -6 8 0.000000 0.000000 2 6 8 223 220 49 0 -2 -10 0.000000 0.000000 0 2 -10 224 222 49 3 -4 -9 0.000000 0.000000 -3 4 -9 225 223 49 -3 4 -9 0.000000 0.000000 -3 -4 9 226 224 49 -3 -4 9 0.000000 0.000000 3 4 9 227 226 49 0 -5 -9 0.000000 0.000000 0 5 -9 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|| -1.00 1.00 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 12 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 4 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 7 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 8 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 6 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 5 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 9 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 12 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 2 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 3 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 11 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 10 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 WARNING !!!!! this symmetry operation was not found in struct!! 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 WARNING !!!!! this symmetry operation was not found in struct!! LATSYM done Fe30_M001 s-o calc. M|| -1.00 1.00 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. # 12 m n 110 GM= Fe1 G 4 oper. # 14 m n 101 GM= Fe1 G 5 oper. # 17 m n 0-11 GM= Fe1 G 6 oper. # 18 2 || 110 GM= Fe1 G 7 oper. # 20 2 || 101 GM= Fe1 G 8 oper. # 23 2 || 0-11 GM= Fe1 G 9 oper. # 26 3 || 1-1-1 GM= Fe1 G10 oper. # 30 S6 || 1-1-1 GM= Fe1 G11 oper. # 40 3 || 1-1-1 GM= Fe1 G12 oper. # 44 S6 || 1-1-1 GM= check whether the operations form a group 12 SYMMETRY OPERATIONS FORM A GROUP ,GROUP MULTIPLICATION TABLE: i 1 2 3 4 5 6 7 8 9 10 11 12 j 1 1 2 3 4 5 6 7 8 9 10 11 12 2 2 1 6 7 8 3 4 5 10 9 12 11 3 3 6 1 9 11 2 10 12 4 7 5 8 4 4 7 11 1 9 12 2 10 5 8 3 6 5 5 8 9 11 1 10 12 2 3 6 4 7 6 6 3 2 10 12 1 9 11 7 4 8 5 7 7 4 12 2 10 11 1 9 8 5 6 3 8 8 5 10 12 2 9 11 1 6 3 7 4 9 9 10 5 3 4 8 6 7 11 12 1 2 10 10 9 8 6 7 5 3 4 12 11 2 1 11 11 12 4 5 3 7 8 6 1 2 9 10 12 12 11 7 8 6 4 5 3 2 1 10 9 pointgroup is -3m (neg. iatnr!!) axes should be: -3 || z, m n y z-rotation vector: 1.0000 -1.0000 1.0000 y-rotation vector: 1.0000 1.0000 0.0000 2 WARNING: LOCAL ROTATION MATRIX CHANGED LOCAL ROT MATRIX: NEW OLD 0.4082483 0.7071068 0.5773503 1.0000000 0.0000000 0.0000000 -0.4082483 0.7071068-0.5773503 0.0000000 1.0000000 0.0000000 -0.8164966 0.0000000 0.5773503 0.0000000 0.0000000 1.0000000 lm: 0 0 2 0 4 0 4 3 6 0 6 3 6 6 ==============================================