PbTiO3 P 4 99 P4mm RELA 7.379380 7.379380 7.844281 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.99997730 MULT= 1 ISPLIT=-2 Pb1 NPT= 781 R0=0.00000500 RMT= 2.2600 Z: 82.00000 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=0.53520472 MULT= 1 ISPLIT=-2 Ti1 NPT= 781 R0=0.00005000 RMT= 1.6800 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.50000000 Z=0.10521644 MULT= 1 ISPLIT=-2 O 1 NPT= 781 R0=0.00010000 RMT= 1.4900 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.61122909 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.61122909 O 2 NPT= 781 R0=0.00010000 RMT= 1.4900 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 2 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 3 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 4 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 5 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 6 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 7 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 8