F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 14.854759 14.854759 14.854759 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 As NPT= 781 R0=.000050000 RMT= 1.63 Z: 33.00000 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=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Na NPT= 781 R0=.000100000 RMT= 2.05 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21500000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.78500000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.21500000 Z=0.00000000 -3: X=0.00000000 Y=0.78500000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.21500000 -3: X=0.00000000 Y=0.00000000 Z=0.78500000 F NPT= 781 R0=.000100000 RMT= 1.55 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000