P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 11.973116 7.184550 13.864354 90.000000 90.000000 90.000000 ATOM -1: X=0.02686000 Y=0.25000000 Z=0.67477000 MULT= 4 ISPLIT= 8 -1: X=0.97314000 Y=0.75000000 Z=0.32523000 -1: X=0.52686000 Y=0.25000000 Z=0.82523000 -1: X=0.47314000 Y=0.75000000 Z=0.17477000 Ti NPT= 781 R0=.000050000 RMT= 2.50000 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14844000 Y=0.25000000 Z=0.06432000 MULT= 4 ISPLIT= 8 -2: X=0.85156000 Y=0.75000000 Z=0.93568000 -2: X=0.64844000 Y=0.25000000 Z=0.43568000 -2: X=0.35156000 Y=0.75000000 Z=0.56432000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25850000 Y=0.25000000 Z=0.37570000 MULT= 4 ISPLIT= 8 -3: X=0.74150000 Y=0.75000000 Z=0.62430000 -3: X=0.75850000 Y=0.25000000 Z=0.12430000 -3: X=0.24150000 Y=0.75000000 Z=0.87570000 Si NPT= 781 R0=.000100000 RMT= 1.85 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000