F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 15.220043 15.220043 15.220043 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Si NPT= 781 R0=.000100000 RMT= 1.43 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=0.20950000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.79050000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.20950000 Z=0.00000000 -2: X=0.00000000 Y=0.79050000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.20950000 -2: X=0.00000000 Y=0.00000000 Z=0.79050000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 3: X=0.75000000 Y=0.75000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000