F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 15.484416 15.484416 15.484416 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Mo NPT= 781 R0=.000010000 RMT= 1.67 Z: 42.00000 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= 2.16 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=0.21200000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.78800000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.21200000 Z=0.00000000 -3: X=0.00000000 Y=0.78800000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.21200000 -3: X=0.00000000 Y=0.00000000 Z=0.78800000 F NPT= 781 R0=.000100000 RMT= 1.59 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000