R LATTICE,NONEQUIV.ATOMS 2 148 R-3 MODE OF CALC=RELA unit=bohr 17.372630 17.372630 10.281997 90.000000 90.000000120.000000 ATOM -1: X=0.20790000 Y=0.20790000 Z=0.20790000 MULT= 2 ISPLIT= 4 -1: X=0.79210000 Y=0.79210000 Z=0.79210000 Si NPT= 781 R0=.000100000 RMT= 2.12 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.53690000 Y=0.04201000 Z=0.23550000 MULT= 6 ISPLIT= 8 -2: X=0.46310000 Y=0.95799000 Z=0.76450000 -2: X=0.04201000 Y=0.23550000 Z=0.53690000 -2: X=0.95799000 Y=0.76450000 Z=0.46310000 -2: X=0.23550000 Y=0.53690000 Z=0.04201000 -2: X=0.76450000 Y=0.46310000 Z=0.95799000 Si NPT= 781 R0=.000100000 RMT= 2.12 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000