FeSi Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOMIC POSITIONS: 1 1.15301533 1.15301533 1.15301533 2 3.09225467 7.33752467 5.39828533 3 5.39828533 3.09225467 7.33752467 4 7.33752467 5.39828533 3.09225467 5 7.16601576 7.16601576 7.16601576 6 5.56979424 1.32452424 2.92074576 7 2.92074576 5.56979424 1.32452424 8 1.32452424 2.92074576 5.56979424 PGLSYM: THE CRYSTAL SYSTEM IS CUBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 12 PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION Symmetry operation 1 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 1 in struct file Symmetry operation 2 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 3 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 3 in struct file Symmetry operation 4 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 -4.24527 4.24527 0.00000 0.0000 0.0000 1.0000 0.5000 -1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.0000 this is operation 4 in struct file Symmetry operation 5 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 -4.24527 0.00000 4.24527 0.0000 0.0000 -1.0000 0.5000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 this is operation 5 in struct file Symmetry operation 6 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 4.24527 4.24527 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.5000 -1.0000 0.0000 0.0000 0.5000 this is operation 6 in struct file Symmetry operation 7 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -4.24527 4.24527 0.00000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.5000 -1.0000 0.0000 0.0000 0.0000 this is operation 7 in struct file Symmetry operation 8 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -4.24527 0.00000 4.24527 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.5000 this is operation 8 in struct file Symmetry operation 9 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -4.24527 0.00000 4.24527 -1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.5000 this is operation 9 in struct file Symmetry operation 10 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 4.24527 4.24527 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.5000 this is operation 10 in struct file Symmetry operation 11 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 4.24527 4.24527 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.5000 this is operation 11 in struct file Symmetry operation 12 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 -4.24527 4.24527 0.00000 1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 this is operation 12 in struct file DETERMINATION OF POINTGROUP FOR ALL POSITIONS FeSi 1 1.1530153 1.1530153 1.1530153 2 9.6435553 1.1530153 1.1530153 3 1.1530153 9.6435553 1.1530153 4 1.1530153 1.1530153 9.6435553 5 3.0922547 7.3375247 5.3982853 6 11.5827947 7.3375247 5.3982853 7 3.0922547 15.8280647 5.3982853 8 3.0922547 7.3375247 13.8888253 9 5.3982853 3.0922547 7.3375247 10 13.8888253 3.0922547 7.3375247 11 5.3982853 11.5827947 7.3375247 12 5.3982853 3.0922547 15.8280647 13 7.3375247 5.3982853 3.0922547 14 15.8280647 5.3982853 3.0922547 15 7.3375247 13.8888253 3.0922547 16 7.3375247 5.3982853 11.5827947 Fe1 : 16 Atoms, Index 1 to 16 17 7.1660158 7.1660158 7.1660158 18 15.6565558 7.1660158 7.1660158 19 7.1660158 15.6565558 7.1660158 20 7.1660158 7.1660158 15.6565558 21 5.5697942 1.3245242 2.9207458 22 14.0603342 1.3245242 2.9207458 23 5.5697942 9.8150642 2.9207458 24 5.5697942 1.3245242 11.4112858 25 2.9207458 5.5697942 1.3245242 26 11.4112858 5.5697942 1.3245242 27 2.9207458 14.0603342 1.3245242 28 2.9207458 5.5697942 9.8150642 29 1.3245242 2.9207458 5.5697942 30 9.8150642 2.9207458 5.5697942 31 1.3245242 11.4112858 5.5697942 32 1.3245242 2.9207458 14.0603342 Si2 : 16 Atoms, Index 17 to 32 number of atoms: 32 ATOM: -1 Fe1 operation # 1 1 Fe1 operation # 24 3 || 111 Fe1 operation # 38 3 || 111 pointgroup is 3 (neg. iatnr!!) axes should be: 3 || z z-rotation vector: 1.0000 1.0000 1.0000 y-rotation vector: 0.0000 0.0000 0.0000 0 LOCAL ROT MATRIX: NEW OLD 0.7071068 0.4082483 0.5773503 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 0.0000000-0.8164966 0.5773503 lm: 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 ============================================== ATOM: -2 Si2 operation # 1 1 Si2 operation # 24 3 || 111 Si2 operation # 38 3 || 111 pointgroup is 3 (neg. iatnr!!) axes should be: 3 || z z-rotation vector: 1.0000 1.0000 1.0000 y-rotation vector: 0.7071 -0.7071 0.0000 0 LOCAL ROT MATRIX: NEW OLD 0.7071068 0.4082483 0.5773503 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 0.0000000-0.8164966 0.5773503 lm: 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 ==============================================