P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 12.353140 6.884272 9.448631 90.000000 90.000000 90.000000 ATOM -1: X=0.04400000 Y=0.25000000 Z=0.14600000 MULT= 4 ISPLIT= 8 -1: X=0.95600000 Y=0.75000000 Z=0.85400000 -1: X=0.54400000 Y=0.25000000 Z=0.35400000 -1: X=0.45600000 Y=0.75000000 Z=0.64600000 Si NPT= 781 R0=.000100000 RMT= 2.10 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.17600000 Y=0.25000000 Z=0.62800000 MULT= 4 ISPLIT= 8 -2: X=0.82400000 Y=0.75000000 Z=0.37200000 -2: X=0.67600000 Y=0.25000000 Z=0.87200000 -2: X=0.32400000 Y=0.75000000 Z=0.12800000 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