LaNiO3 Bravais Matrix: 0.28868 0.28868 -0.57735 -0.50000 0.50000 0.00000 0.33333 0.33333 0.33333 ATOMIC POSITIONS: 1 0.00000000 0.00000000 0.00000000 2 0.00000000 0.00000000 12.42136350 3 0.00000000 0.00000000 18.63204525 4 0.00000000 0.00000000 6.21068175 5 1.08126673 -2.81333866 10.35113633 6 1.89578938 2.34307379 10.35113633 7 -2.97705612 0.47026487 10.35113633 8 -1.08126673 2.81333866 14.49159067 9 -1.89578938 -2.34307379 14.49159067 10 2.97705612 -0.47026487 14.49159067 PGLSYM: THE CRYSTAL SYSTEM IS TRIGONAL PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 12 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 6 PGBSYM: SPACE GROUP IS SYMMORPHIC 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 4 in struct file Symmetry operation 2 0.50000 -0.86603 0.00000 0.86603 0.50000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 5 in struct file Symmetry operation 3 0.50000 0.86603 0.00000 -0.86603 0.50000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 this is operation 6 in struct file Symmetry operation 4 -0.50000 -0.86603 0.00000 0.86603 -0.50000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 this is operation 3 in struct file Symmetry operation 5 -0.50000 0.86603 0.00000 -0.86603 -0.50000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 this is operation 2 in struct file Symmetry operation 6 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 DETERMINATION OF POINTGROUP FOR ALL POSITIONS LaNiO3 1 0.0000000 0.0000000 0.0000000 2 0.3333333 0.6666667 0.6666667 3 0.3333333 0.6666667 0.6666667 4 0.3333333 0.6666667 0.6666667 5 0.6666667 0.3333333 0.3333333 Ni1 : 5 Atoms, Index 1 to 5 6 0.0000000 0.0000000 0.5000000 7 0.3333333 0.6666667 0.1666667 8 0.3333333 0.6666667 0.1666667 9 0.3333333 0.6666667 0.1666667 10 0.6666667 0.3333333 0.8333333 Ni2 : 5 Atoms, Index 6 to 10 11 0.0000000 0.0000000 0.2500000 12 0.3333333 0.6666667 0.9166667 13 0.3333333 0.6666667 0.9166667 14 0.3333333 0.6666667 0.9166667 15 0.6666667 0.3333333 0.5833333 16 0.0000000 0.0000000 0.7500000 17 0.3333333 0.6666667 0.4166667 18 0.3333333 0.6666667 0.4166667 19 0.3333333 0.6666667 0.4166667 20 0.6666667 0.3333333 0.0833333 La1 : 10 Atoms, Index 11 to 20 21 0.1210667 0.7877333 0.5833333 22 0.4544000 0.4544000 0.2500000 23 0.4544000 0.4544000 0.2500000 24 0.4544000 0.4544000 0.2500000 25 0.7877333 0.1210667 0.9166667 26 0.2122667 0.3333333 0.5833333 27 0.5456000 0.0000000 0.2500000 28 0.5456000 1.0000000 0.2500000 29 0.5456000 0.0000000 0.2500000 30 0.8789333 0.6666667 0.9166667 31 0.6666667 0.8789333 0.5833333 32 0.0000000 0.5456000 0.2500000 33 0.0000000 0.5456000 0.2500000 34 0.0000000 0.5456000 0.2500000 35 0.3333333 0.2122667 0.9166667 36 0.8789333 0.2122667 0.4166667 37 0.2122667 0.8789333 0.0833333 38 0.2122667 0.8789333 0.0833333 39 0.2122667 0.8789333 0.0833333 40 0.5456000 0.5456000 0.7500000 41 0.7877333 0.6666667 0.4166667 42 0.1210667 0.3333333 0.0833333 43 0.1210667 0.3333333 0.0833333 44 0.1210667 0.3333333 0.0833333 45 0.4544000 0.0000000 0.7500000 46 0.3333333 0.1210667 0.4166667 47 0.6666667 0.7877333 0.0833333 48 0.6666667 0.7877333 0.0833333 49 0.6666667 0.7877333 0.0833333 50 0.0000000 0.4544000 0.7500000 O 1 : 30 Atoms, Index 21 to 50 number of atoms: 50 ATOM: -1 Ni1 operation # 1 1 Ni1 operation # 2 -1 Ni1 operation # 12 S6 (-3) || z Ni1 operation # 13 S6 (-3) || -z Ni1 operation # 21 3 || z Ni1 operation # 22 3 || -z pointgroup is -3 (neg. iatnr!!) axes should be: -3 || z z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 0.0000 0.0000 0.0000 0 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 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 ============================================== ATOM: -2 Ni2 operation # 1 1 Ni2 operation # 2 -1 Ni2 operation # 12 S6 (-3) || z Ni2 operation # 13 S6 (-3) || -z Ni2 operation # 21 3 || z Ni2 operation # 22 3 || -z pointgroup is -3 (neg. iatnr!!) axes should be: -3 || z z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 1.0000 0.0000 0.0000 0 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 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 ============================================== ATOM: -3 La1 operation # 1 1 La1 operation # 21 3 || z La1 operation # 22 3 || -z pointgroup is 3 (neg. iatnr!!) axes should be: 3 || z z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 1.0000 0.0000 0.0000 0 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 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 ============================================== ATOM: -4 O 1 operation # 1 1 pointgroup is 1 axes should be: any z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 1.0000 0.0000 0.0000 0 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 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 ==============================================