LaFeAsO Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOMIC POSITIONS: 1 5.71925400 1.90641800 8.25895700 2 1.90641800 5.71925400 8.25895700 3 1.90641800 1.90641800 10.75646560 4 5.71925400 5.71925400 5.76144840 5 5.71925400 1.90641800 0.00000000 6 1.90641800 5.71925400 0.00000000 7 1.90641800 1.90641800 2.33794555 8 5.71925400 5.71925400 14.17996845 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 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 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 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 Symmetry operation 5 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 3.81284 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 Symmetry operation 6 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 3.81284 3.81284 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 Symmetry operation 7 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 3.81284 3.81284 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 Symmetry operation 8 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 3.81284 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 Symmetry operation 9 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 3.81284 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 Symmetry operation 10 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -3.81284 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 Symmetry operation 11 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 3.81284 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 Symmetry operation 12 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 3.81284 -3.81284 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 Symmetry operation 13 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 3.81284 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 Symmetry operation 14 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 -3.81284 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 Symmetry operation 15 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 3.81284 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 Symmetry operation 16 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 -3.81284 -3.81284 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 DETERMINATION OF POINTGROUP FOR ALL POSITIONS LaFeAsO 1 5.7192540 1.9064180 8.2589570 2 13.3449260 1.9064180 8.2589570 3 5.7192540 9.5320900 8.2589570 4 5.7192540 1.9064180 24.7768710 5 1.9064180 5.7192540 8.2589570 6 9.5320900 5.7192540 8.2589570 7 1.9064180 13.3449260 8.2589570 8 1.9064180 5.7192540 24.7768710 Fe : 8 Atoms, Index 1 to 8 9 1.9064180 1.9064180 10.7564656 10 9.5320900 1.9064180 10.7564656 11 1.9064180 9.5320900 10.7564656 12 1.9064180 1.9064180 27.2743796 13 5.7192540 5.7192540 5.7614484 14 13.3449260 5.7192540 5.7614484 15 5.7192540 13.3449260 5.7614484 16 5.7192540 5.7192540 22.2793624 As : 8 Atoms, Index 9 to 16 17 5.7192540 1.9064180 0.0000000 18 13.3449260 1.9064180 0.0000000 19 5.7192540 9.5320900 0.0000000 20 5.7192540 1.9064180 16.5179140 21 1.9064180 5.7192540 0.0000000 22 9.5320900 5.7192540 0.0000000 23 1.9064180 13.3449260 0.0000000 24 1.9064180 5.7192540 16.5179140 O : 8 Atoms, Index 17 to 24 25 1.9064180 1.9064180 2.3379455 26 9.5320900 1.9064180 2.3379455 27 1.9064180 9.5320900 2.3379455 28 1.9064180 1.9064180 18.8558595 29 5.7192540 5.7192540 14.1799685 30 13.3449260 5.7192540 14.1799685 31 5.7192540 13.3449260 14.1799685 32 5.7192540 5.7192540 30.6978825 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 WARNING: LOCAL ROTATION MATRIX CHANGED LOCAL ROT MATRIX: NEW OLD 0.7071068-0.7071068 0.0000000 1.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 1.0000000 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 WARNING: LOCAL ROTATION MATRIX CHANGED LOCAL ROT MATRIX: NEW OLD 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 ****** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER ****** 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 WARNING: LOCAL ROTATION MATRIX CHANGED LOCAL ROT MATRIX: NEW OLD 0.7071068-0.7071068 0.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 ****** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER ****** 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 WARNING: LOCAL ROTATION MATRIX CHANGED LOCAL ROT MATRIX: NEW OLD 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 ****** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER ****** lm: 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 ==============================================