LaNiO3 R LATTICE,NONEQUIV.ATOMS: 4 148 R-3 MODE OF CALC=RELA unit=ang 10.312825 10.312825 24.842727 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ni1 NPT= 781 R0=0.00005000 RMT= 1.73 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Ni2 NPT= 781 R0=0.00005000 RMT= 1.73 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.75000000 Z=0.75000000 MULT= 2 ISPLIT= 4 -3: X=0.25000000 Y=0.25000000 Z=0.25000000 La1 NPT= 781 R0=0.00001000 RMT= 2.47 Z: 57.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75000000 Y=0.20440000 Z=0.29560001 MULT= 6 ISPLIT= 8 -4: X=0.29560001 Y=0.75000000 Z=0.20440000 -4: X=0.20440000 Y=0.29560001 Z=0.75000000 -4: X=0.25000000 Y=0.79560000 Z=0.70439999 -4: X=0.70439999 Y=0.25000000 Z=0.79560000 -4: X=0.79560000 Y=0.70439999 Z=0.25000000 O 1 NPT= 781 R0=0.00010000 RMT= 1.81 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 6 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 2 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 3 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 4 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 5 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 6