LaFePO Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOMIC POSITIONS: 1 5.61756300 1.87252100 8.04288550 2 1.87252100 5.61756300 8.04288550 3 1.87252100 1.87252100 10.19677024 4 5.61756300 5.61756300 5.88900076 5 5.61756300 1.87252100 0.00000000 6 1.87252100 5.61756300 0.00000000 7 1.87252100 1.87252100 2.39195415 8 5.61756300 5.61756300 13.69381685 PGLSYM: THE CRYSTAL SYSTEM IS TETRAGONAL PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 16 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 16 PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES 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 1 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 2 in struct file Symmetry operation 3 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 4 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 5 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 -3.74504 0.00000 0.00000 -1.0000 0.0000 0.0000 0.5000 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 6 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -3.74504 3.74504 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 6 in struct file Symmetry operation 7 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 3.74504 -3.74504 0.00000 0.0000 -1.0000 0.0000 0.5000 -1.0000 0.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.0000 this is operation 7 in struct file Symmetry operation 8 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 -3.74504 0.00000 0.00000 0.0000 1.0000 0.0000 0.5000 -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 9 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 -3.74504 0.00000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.0000 this is operation 9 in struct file Symmetry operation 10 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 3.74504 0.00000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 this is operation 10 in struct file Symmetry operation 11 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 3.74504 0.00000 0.00000 0.0000 -1.0000 0.0000 0.5000 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 12 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 -3.74504 3.74504 0.00000 0.0000 1.0000 0.0000 0.5000 1.0000 0.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 this is operation 12 in struct file Symmetry operation 13 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -3.74504 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 this is operation 13 in struct file Symmetry operation 14 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 3.74504 0.00000 0.00000 1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 14 in struct file Symmetry operation 15 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 3.74504 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.0000 this is operation 15 in struct file Symmetry operation 16 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 3.74504 -3.74504 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 16 in struct file DETERMINATION OF POINTGROUP FOR ALL POSITIONS LaFePO 1 5.6175630 1.8725210 8.0428855 2 13.1076470 1.8725210 8.0428855 3 5.6175630 9.3626050 8.0428855 4 5.6175630 1.8725210 24.1286565 5 1.8725210 5.6175630 8.0428855 6 9.3626050 5.6175630 8.0428855 7 1.8725210 13.1076470 8.0428855 8 1.8725210 5.6175630 24.1286565 Fe : 8 Atoms, Index 1 to 8 9 1.8725210 1.8725210 10.1967702 10 9.3626050 1.8725210 10.1967702 11 1.8725210 9.3626050 10.1967702 12 1.8725210 1.8725210 26.2825412 13 5.6175630 5.6175630 5.8890008 14 13.1076470 5.6175630 5.8890008 15 5.6175630 13.1076470 5.8890008 16 5.6175630 5.6175630 21.9747718 P : 8 Atoms, Index 9 to 16 17 5.6175630 1.8725210 0.0000000 18 13.1076470 1.8725210 0.0000000 19 5.6175630 9.3626050 0.0000000 20 5.6175630 1.8725210 16.0857710 21 1.8725210 5.6175630 0.0000000 22 9.3626050 5.6175630 0.0000000 23 1.8725210 13.1076470 0.0000000 24 1.8725210 5.6175630 16.0857710 O : 8 Atoms, Index 17 to 24 25 1.8725210 1.8725210 2.3919541 26 9.3626050 1.8725210 2.3919541 27 1.8725210 9.3626050 2.3919541 28 1.8725210 1.8725210 18.4777251 29 5.6175630 5.6175630 13.6938169 30 13.1076470 5.6175630 13.6938169 31 5.6175630 13.1076470 13.6938169 32 5.6175630 5.6175630 29.7795879 La : 8 Atoms, Index 25 to 32 number of atoms: 32 ATOM: -1 Fe operation # 1 1 Fe operation # 5 2 || z Fe operation # 7 m n y Fe operation # 8 m n x Fe operation # 18 2 || 110 Fe operation # 19 2 || -110 Fe operation # 34 S4 || z Fe operation # 48 S4 || z pointgroup is -42m (neg. iatnr!!) axes should be: -4 || z, 2 || x z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 1.0000 1.0000 0.0000 1 LOCAL ROT MATRIX: NEW OLD 0.7071068-0.7071068 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 lm: 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 ============================================== ATOM: -2 P operation # 1 1 P operation # 5 2 || z P operation # 7 m n y P operation # 8 m n x P operation # 11 4 || z P operation # 12 m n 110 P operation # 13 m n -110 P operation # 37 4 || z pointgroup is 4mm (neg. iatnr!!) axes should be: 4 || z, m n y 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 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 ============================================== ATOM: -3 O operation # 1 1 O operation # 5 2 || z O operation # 7 m n y O operation # 8 m n x O operation # 18 2 || 110 O operation # 19 2 || -110 O operation # 34 S4 || z O operation # 48 S4 || z pointgroup is -42m (neg. iatnr!!) axes should be: -4 || z, 2 || x z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 1.0000 1.0000 0.0000 1 LOCAL ROT MATRIX: NEW OLD 0.7071068-0.7071068 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 lm: 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 ============================================== ATOM: -4 La operation # 1 1 La operation # 5 2 || z La operation # 7 m n y La operation # 8 m n x La operation # 11 4 || z La operation # 12 m n 110 La operation # 13 m n -110 La operation # 37 4 || z pointgroup is 4mm (neg. iatnr!!) axes should be: 4 || z, m n y 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 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 ==============================================