SrFeAsF Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOMIC POSITIONS: 1 1.88336150 5.65008450 0.00000000 2 5.65008450 1.88336150 0.00000000 3 5.65008450 5.65008450 2.51757839 4 1.88336150 1.88336150 14.33368261 5 5.65008450 5.65008450 11.18081167 6 1.88336150 1.88336150 5.67044933 7 1.88336150 5.65008450 8.42563050 8 5.65008450 1.88336150 8.42563050 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 9 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 8 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 16 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 1 in struct file Symmetry operation 5 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 3.76672 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 6 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 3.76672 -3.76672 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 2 in struct file Symmetry operation 7 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 -3.76672 3.76672 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 15 in struct file Symmetry operation 8 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 -3.76672 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 9 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 3.76672 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 4 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 -3.76672 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 12 in struct file Symmetry operation 11 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 -3.76672 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 3 in struct file Symmetry operation 12 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 -3.76672 -3.76672 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 13 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -3.76672 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 5 in struct file Symmetry operation 14 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 -3.76672 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 6 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 -3.76672 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 16 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 -3.76672 -3.76672 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 10 in struct file DETERMINATION OF POINTGROUP FOR ALL POSITIONS SrFeAsF 1 1.8833615 5.6500845 0.0000000 2 9.4168075 5.6500845 0.0000000 3 1.8833615 13.1835305 0.0000000 4 1.8833615 5.6500845 16.8512610 5 5.6500845 1.8833615 0.0000000 6 13.1835305 1.8833615 0.0000000 7 5.6500845 9.4168075 0.0000000 8 5.6500845 1.8833615 16.8512610 Fe1 : 8 Atoms, Index 1 to 8 9 5.6500845 5.6500845 2.5175784 10 13.1835305 5.6500845 2.5175784 11 5.6500845 13.1835305 2.5175784 12 5.6500845 5.6500845 19.3688394 13 1.8833615 1.8833615 14.3336826 14 9.4168075 1.8833615 14.3336826 15 1.8833615 9.4168075 14.3336826 16 1.8833615 1.8833615 31.1849436 As1 : 8 Atoms, Index 9 to 16 17 5.6500845 5.6500845 11.1808117 18 13.1835305 5.6500845 11.1808117 19 5.6500845 13.1835305 11.1808117 20 5.6500845 5.6500845 28.0320727 21 1.8833615 1.8833615 5.6704493 22 9.4168075 1.8833615 5.6704493 23 1.8833615 9.4168075 5.6704493 24 1.8833615 1.8833615 22.5217103 Sr1 : 8 Atoms, Index 17 to 24 25 1.8833615 5.6500845 8.4256305 26 9.4168075 5.6500845 8.4256305 27 1.8833615 13.1835305 8.4256305 28 1.8833615 5.6500845 25.2768915 29 5.6500845 1.8833615 8.4256305 30 13.1835305 1.8833615 8.4256305 31 5.6500845 9.4168075 8.4256305 32 5.6500845 1.8833615 25.2768915 F 1 : 8 Atoms, Index 25 to 32 number of atoms: 32 ATOM: -1 Fe1 operation # 1 1 Fe1 operation # 5 2 || z Fe1 operation # 7 m n y Fe1 operation # 8 m n x Fe1 operation # 18 2 || 110 Fe1 operation # 19 2 || -110 Fe1 operation # 34 S4 || z Fe1 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 As1 operation # 1 1 As1 operation # 5 2 || z As1 operation # 7 m n y As1 operation # 8 m n x As1 operation # 11 4 || z As1 operation # 12 m n 110 As1 operation # 13 m n -110 As1 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 Sr1 operation # 1 1 Sr1 operation # 5 2 || z Sr1 operation # 7 m n y Sr1 operation # 8 m n x Sr1 operation # 11 4 || z Sr1 operation # 12 m n 110 Sr1 operation # 13 m n -110 Sr1 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: -4 F 1 operation # 1 1 F 1 operation # 5 2 || z F 1 operation # 7 m n y F 1 operation # 8 m n x F 1 operation # 18 2 || 110 F 1 operation # 19 2 || -110 F 1 operation # 34 S4 || z F 1 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 ==============================================