SrFeAsF Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOMIC POSITIONS: 1 1.83053125 5.49159375 0.00000000 2 5.49159375 1.83053125 0.00000000 3 5.49159375 5.49159375 2.65457950 4 1.83053125 1.83053125 13.56154450 5 5.49159375 5.49159375 10.57615607 6 1.83053125 1.83053125 5.63996793 7 1.83053125 5.49159375 8.10806200 8 5.49159375 1.83053125 8.10806200 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 -3.66106 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 -3.66106 -3.66106 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 -3.66106 3.66106 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 3.66106 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 3.66106 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 3.66106 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 -3.66106 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 3.66106 -3.66106 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 3.66106 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 -3.66106 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 -3.66106 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 -3.66106 3.66106 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 1.8305312 5.4915937 0.0000000 2 9.1526562 5.4915937 0.0000000 3 1.8305312 12.8137187 0.0000000 4 1.8305312 5.4915937 16.2161240 5 5.4915937 1.8305312 0.0000000 6 12.8137187 1.8305312 0.0000000 7 5.4915937 9.1526562 0.0000000 8 5.4915937 1.8305312 16.2161240 Fe1 : 8 Atoms, Index 1 to 8 9 5.4915937 5.4915937 2.6545795 10 12.8137187 5.4915937 2.6545795 11 5.4915937 12.8137187 2.6545795 12 5.4915937 5.4915937 18.8707035 13 1.8305312 1.8305312 13.5615445 14 9.1526562 1.8305312 13.5615445 15 1.8305312 9.1526562 13.5615445 16 1.8305312 1.8305312 29.7776685 As1 : 8 Atoms, Index 9 to 16 17 5.4915937 5.4915937 10.5761561 18 12.8137187 5.4915937 10.5761561 19 5.4915937 12.8137187 10.5761561 20 5.4915937 5.4915937 26.7922801 21 1.8305312 1.8305312 5.6399679 22 9.1526562 1.8305312 5.6399679 23 1.8305312 9.1526562 5.6399679 24 1.8305312 1.8305312 21.8560919 Ca1 : 8 Atoms, Index 17 to 24 25 1.8305312 5.4915937 8.1080620 26 9.1526562 5.4915937 8.1080620 27 1.8305312 12.8137187 8.1080620 28 1.8305312 5.4915937 24.3241860 29 5.4915937 1.8305312 8.1080620 30 12.8137187 1.8305312 8.1080620 31 5.4915937 9.1526562 8.1080620 32 5.4915937 1.8305312 24.3241860 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 Ca1 operation # 1 1 Ca1 operation # 5 2 || z Ca1 operation # 7 m n y Ca1 operation # 8 m n x Ca1 operation # 11 4 || z Ca1 operation # 12 m n 110 Ca1 operation # 13 m n -110 Ca1 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 ==============================================