F LATTICE,NONEQUIV.ATOMS 3 227 Fd-3m MODE OF CALC=RELA unit=bohr 15.184138 15.184138 15.184138 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.25000000 Z=0.25000000 -1: X=0.25000000 Y=0.25000000 Z=0.00000000 -1: X=0.25000000 Y=0.00000000 Z=0.25000000 Mg NPT= 781 R0=.000100000 RMT= 1.94 Z: 12.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 2: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT= 2 2: X=0.62500000 Y=0.62500000 Z=0.62500000 Si NPT= 781 R0=.000100000 RMT= 1.43 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25685000 Y=0.25685000 Z=0.25685000 MULT= 8 ISPLIT= 4 -3: X=0.74315000 Y=0.74315000 Z=0.74315000 -3: X=0.74315000 Y=0.50685000 Z=0.50685000 -3: X=0.25685000 Y=0.99315000 Z=0.99315000 -3: X=0.99315000 Y=0.99315000 Z=0.25685000 -3: X=0.50685000 Y=0.50685000 Z=0.74315000 -3: X=0.50685000 Y=0.74315000 Z=0.50685000 -3: X=0.99315000 Y=0.25685000 Z=0.99315000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503