B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 7.812128 7.812128 27.164813 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25000000 Z=0.87500000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.29150000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.70850000 -2: X=0.00000000 Y=0.75000000 Z=0.54150000 -2: X=0.50000000 Y=0.75000000 Z=0.95850000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000