B LATTICE,NONEQUIV.ATOMS 2 140 I4/mcm MODE OF CALC=RELA unit=bohr 12.366368 12.366368 9.775553 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.22 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=0.15700000 Y=0.65700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.84300000 Y=0.34300000 Z=0.00000000 -2: X=0.34300000 Y=0.15700000 Z=0.00000000 -2: X=0.65700000 Y=0.84300000 Z=0.00000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000