P LATTICE,NONEQUIV.ATOMS 2 51 Pmma MODE OF CALC=RELA unit=bohr 8.692740 5.536898 9.165172 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.50000000 Z=0.68800000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.50000000 Z=0.31200000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.00000000 Z=0.18800000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.00000000 Z=0.81200000 Ti NPT= 781 R0=.000050000 RMT= 2.49 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000