NaFeAs Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOMIC POSITIONS: 1 5.59447500 1.86482500 6.60565350 2 1.86482500 5.59447500 6.60565350 3 1.86482500 1.86482500 3.93247764 4 5.59447500 5.59447500 9.27882936 5 1.86482500 1.86482500 11.27281192 6 5.59447500 5.59447500 1.93849508 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 -3.72965 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 -3.72965 3.72965 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 3.72965 -3.72965 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 -3.72965 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 -3.72965 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 3.72965 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 3.72965 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 -3.72965 3.72965 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 -3.72965 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 3.72965 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 3.72965 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 3.72965 -3.72965 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 NaFeAs 1 5.5944750 1.8648250 6.6056535 2 13.0537750 1.8648250 6.6056535 3 5.5944750 9.3241250 6.6056535 4 5.5944750 1.8648250 19.8169605 5 1.8648250 5.5944750 6.6056535 6 9.3241250 5.5944750 6.6056535 7 1.8648250 13.0537750 6.6056535 8 1.8648250 5.5944750 19.8169605 Fe : 8 Atoms, Index 1 to 8 9 1.8648250 1.8648250 3.9324776 10 9.3241250 1.8648250 3.9324776 11 1.8648250 9.3241250 3.9324776 12 1.8648250 1.8648250 17.1437846 13 5.5944750 5.5944750 9.2788294 14 13.0537750 5.5944750 9.2788294 15 5.5944750 13.0537750 9.2788294 16 5.5944750 5.5944750 22.4901364 As : 8 Atoms, Index 9 to 16 17 1.8648250 1.8648250 11.2728119 18 9.3241250 1.8648250 11.2728119 19 1.8648250 9.3241250 11.2728119 20 1.8648250 1.8648250 24.4841189 21 5.5944750 5.5944750 1.9384951 22 13.0537750 5.5944750 1.9384951 23 5.5944750 13.0537750 1.9384951 24 5.5944750 5.5944750 15.1498021 Na : 8 Atoms, Index 17 to 24 number of atoms: 24 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 As operation # 1 1 As operation # 5 2 || z As operation # 7 m n y As operation # 8 m n x As operation # 11 4 || z As operation # 12 m n 110 As operation # 13 m n -110 As 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 Na operation # 1 1 Na operation # 5 2 || z Na operation # 7 m n y Na operation # 8 m n x Na operation # 11 4 || z Na operation # 12 m n 110 Na operation # 13 m n -110 Na 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 ==============================================