F LATTICE,NONEQUIV.ATOMS 4 225 Fm-3m MODE OF CALC=RELA unit=bohr 20.749193 20.749193 20.749193 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.25000000 -1: X=0.25000000 Y=0.00000000 Z=0.25000000 -1: X=0.00000000 Y=0.75000000 Z=0.25000000 -1: X=0.25000000 Y=0.75000000 Z=0.00000000 -1: X=0.25000000 Y=0.25000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.19 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Mg NPT= 781 R0=.000100000 RMT= 2.38 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 3: X=0.75000000 Y=0.75000000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.24300000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -4: X=0.75700000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.24300000 Z=0.00000000 -4: X=0.00000000 Y=0.75700000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.24300000 -4: X=0.00000000 Y=0.00000000 Z=0.75700000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000