B LATTICE,NONEQUIV.ATOMS 1 141 I41/amd MODE OF CALC=RELA unit=bohr 8.815572 8.815572 4.847148 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.75000000 Z=0.62500000 Si NPT= 781 R0=.000100000 RMT= 2.27 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000