P LATTICE,NONEQUIV.ATOMS 2 51 Pmma MODE OF CALC=RELA unit=bohr 8.673843 5.219046 9.128511 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.22000000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.78000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.50000000 Z=0.68000000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.50000000 Z=0.32000000 Ti NPT= 781 R0=.000050000 RMT= 2.33 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000