F LATTICE,NONEQUIV.ATOMS 2 225 Fm-3m MODE OF CALC=RELA unit=bohr 13.940510 13.940510 13.940510 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Hf NPT= 781 R0=.000005000 RMT= 2.50000 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 -2: X=0.50000000 Y=0.17100000 Z=0.17100000 MULT=12 ISPLIT= 8 -2: X=0.50000000 Y=0.82900000 Z=0.82900000 -2: X=0.82900000 Y=0.50000000 Z=0.17100000 -2: X=0.17100000 Y=0.50000000 Z=0.82900000 -2: X=0.17100000 Y=0.50000000 Z=0.17100000 -2: X=0.82900000 Y=0.50000000 Z=0.82900000 -2: X=0.50000000 Y=0.82900000 Z=0.17100000 -2: X=0.50000000 Y=0.17100000 Z=0.82900000 -2: X=0.17100000 Y=0.82900000 Z=0.50000000 -2: X=0.82900000 Y=0.17100000 Z=0.50000000 -2: X=0.17100000 Y=0.17100000 Z=0.50000000 -2: X=0.82900000 Y=0.82900000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.55 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068