Ba122 Bravais Matrix: 0.50000 0.00000 0.50000 0.00000 1.00000 0.00000 -0.50000 0.00000 0.50000 ATOMIC POSITIONS: 1 0.00000000 2.64741275 0.00000000 2 0.00000000 7.94223825 0.00000000 3 0.00000000 2.64741275 12.29909850 4 0.00000000 7.94223825 12.29909850 5 2.64741275 0.00000000 22.02768541 6 7.94223825 0.00000000 2.57051159 7 2.64741275 5.29482550 2.57051159 8 7.94223825 5.29482550 22.02768541 9 2.64741275 0.00000000 6.14954925 10 2.64741275 5.29482550 18.44864775 PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 8 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 8 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 -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 2 in struct file Symmetry operation 3 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 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 0.00000 -5.29483 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 6 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -5.29483 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 6 in struct file Symmetry operation 7 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -5.29483 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 7 in struct file Symmetry operation 8 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 -5.29483 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 8 in struct file DETERMINATION OF POINTGROUP FOR ALL POSITIONS Ba122 1 0.0000000 2.6474127 0.0000000 2 5.2948255 2.6474127 12.2990985 3 0.0000000 7.9422382 0.0000000 4 5.2948255 7.9422382 12.2990985 Fe1 : 4 Atoms, Index 1 to 4 5 0.0000000 2.6474127 12.2990985 6 5.2948255 2.6474127 0.0000000 7 0.0000000 7.9422382 12.2990985 8 5.2948255 7.9422382 0.0000000 Fe2 : 4 Atoms, Index 5 to 8 9 2.6474127 0.0000000 22.0276854 10 7.9422382 0.0000000 9.7285869 11 7.9422382 0.0000000 2.5705116 12 2.6474127 0.0000000 14.8696101 13 2.6474127 5.2948255 2.5705116 14 7.9422382 5.2948255 14.8696101 15 7.9422382 5.2948255 22.0276854 16 2.6474127 5.2948255 9.7285869 As1 : 8 Atoms, Index 9 to 16 17 2.6474127 0.0000000 6.1495492 18 7.9422382 0.0000000 18.4486477 19 2.6474127 5.2948255 18.4486477 20 7.9422382 5.2948255 6.1495492 Ba1 : 4 Atoms, Index 17 to 20 number of atoms: 20 ATOM: -1 Fe1 operation # 1 1 Fe1 operation # 3 2 || x Fe1 operation # 4 2 || y Fe1 operation # 5 2 || z pointgroup is 222 (neg. iatnr!!) axes should be: 2 || z, 2 || 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 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 ============================================== ATOM: -2 Fe2 operation # 1 1 Fe2 operation # 3 2 || x Fe2 operation # 4 2 || y Fe2 operation # 5 2 || z pointgroup is 222 (neg. iatnr!!) axes should be: 2 || z, 2 || 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 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 ============================================== ATOM: -3 As1 operation # 1 1 As1 operation # 7 m n y pointgroup is m (neg. iatnr!!) axes should be: m n z z-rotation vector: 0.0000 1.0000 0.0000 y-rotation vector: 1.0000 0.0000 0.0000 0 LOCAL ROT MATRIX: NEW OLD 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 lm: 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 ============================================== ATOM: -4 Ba1 operation # 1 1 Ba1 operation # 2 -1 Ba1 operation # 4 2 || y Ba1 operation # 7 m n y pointgroup is 2/m (neg. iatnr!!) axes should be: 2 || z, m n z z-rotation vector: 0.0000 1.0000 0.0000 y-rotation vector: 0.0000 0.0000 1.0000 0 LOCAL ROT MATRIX: NEW OLD 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 lm: 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 ==============================================