F LATTICE,NONEQUIV.ATOMS 2 227 Fd-3m MODE OF CALC=RELA unit=bohr 18.068238 18.068238 18.068238 90.000000 90.000000 90.000000 ATOM 1: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT= 2 1: X=0.62500000 Y=0.62500000 Z=0.62500000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503