P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 11.951195 7.140519 13.972257 90.000000 90.000000 90.000000 ATOM -1: X=0.14200000 Y=0.25000000 Z=0.06100000 MULT= 4 ISPLIT= 8 -1: X=0.85800000 Y=0.75000000 Z=0.93900000 -1: X=0.64200000 Y=0.25000000 Z=0.43900000 -1: X=0.35800000 Y=0.75000000 Z=0.56100000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.02100000 Y=0.25000000 Z=0.68000000 MULT= 4 ISPLIT= 8 -2: X=0.97900000 Y=0.75000000 Z=0.32000000 -2: X=0.52100000 Y=0.25000000 Z=0.82000000 -2: X=0.47900000 Y=0.75000000 Z=0.18000000 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 -3: X=0.26500000 Y=0.25000000 Z=0.37700000 MULT= 4 ISPLIT= 8 -3: X=0.73500000 Y=0.75000000 Z=0.62300000 -3: X=0.76500000 Y=0.25000000 Z=0.12300000 -3: X=0.23500000 Y=0.75000000 Z=0.87700000 Si NPT= 781 R0=.000100000 RMT= 1.92 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000