P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.542782 14.545222 10.431288 90.000000 90.000000 90.000000 ATOM -1: X=0.00530000 Y=0.25000000 Z=0.59640000 MULT= 4 ISPLIT= 8 -1: X=0.99470000 Y=0.75000000 Z=0.40360000 -1: X=0.50530000 Y=0.25000000 Z=0.90360000 -1: X=0.49470000 Y=0.75000000 Z=0.09640000 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 -2: X=0.18100000 Y=0.05080000 Z=0.17830000 MULT= 8 ISPLIT= 8 -2: X=0.81900000 Y=0.94920000 Z=0.82170000 -2: X=0.68100000 Y=0.05080000 Z=0.32170000 -2: X=0.31900000 Y=0.94920000 Z=0.67830000 -2: X=0.31900000 Y=0.55080000 Z=0.67830000 -2: X=0.68100000 Y=0.44920000 Z=0.32170000 -2: X=0.81900000 Y=0.55080000 Z=0.82170000 -2: X=0.18100000 Y=0.44920000 Z=0.17830000 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 -3: X=0.39760000 Y=0.25000000 Z=0.46960000 MULT= 4 ISPLIT= 8 -3: X=0.60240000 Y=0.75000000 Z=0.53040000 -3: X=0.89760000 Y=0.25000000 Z=0.03040000 -3: X=0.10240000 Y=0.75000000 Z=0.96960000 Si NPT= 781 R0=.000100000 RMT= 1.78 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000