F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 17.026432 17.026432 17.026432 90.000000 90.000000 90.000000 ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 1: 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 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Hf NPT= 781 R0=.000005000 RMT= 2.13 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.76000000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.24000000 Z=0.00000000 -3: X=0.00000000 Y=0.76000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.24000000 -3: X=0.00000000 Y=0.00000000 Z=0.76000000 F NPT= 781 R0=.000100000 RMT= 1.93 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000