F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 15.465519 15.465519 15.465519 90.000000 90.000000 90.000000 ATOM 1: 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 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Sb NPT= 781 R0=.000010000 RMT= 1.82 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22600000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.77400000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.22600000 Z=0.00000000 -3: X=0.00000000 Y=0.77400000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.22600000 -3: X=0.00000000 Y=0.00000000 Z=0.77400000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000