F LATTICE,NONEQUIV.ATOMS 4 227 Fd-3m MODE OF CALC=RELA unit=bohr 19.590791 19.590791 19.590791 90.000000 90.000000 90.000000 ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 1: X=0.87500000 Y=0.87500000 Z=0.87500000 I NPT= 781 R0=.000010000 RMT= 2.32 Z: 53.00000 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 N NPT= 781 R0=.000100000 RMT= 1.90 Z: 7.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 3: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT= 2 3: X=0.62500000 Y=0.62500000 Z=0.62500000 Li NPT= 781 R0=.000100000 RMT= 1.91 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.42900000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -4: X=0.57100000 Y=0.87500000 Z=0.87500000 -4: X=0.87500000 Y=0.67900000 Z=0.37500000 -4: X=0.12500000 Y=0.82100000 Z=0.12500000 -4: X=0.12500000 Y=0.42900000 Z=0.12500000 -4: X=0.87500000 Y=0.57100000 Z=0.87500000 -4: X=0.82100000 Y=0.12500000 Z=0.12500000 -4: X=0.67900000 Y=0.37500000 Z=0.87500000 -4: X=0.37500000 Y=0.87500000 Z=0.67900000 -4: X=0.12500000 Y=0.12500000 Z=0.82100000 -4: X=0.12500000 Y=0.12500000 Z=0.42900000 -4: X=0.87500000 Y=0.87500000 Z=0.57100000 Li NPT= 781 R0=.000100000 RMT= 1.91 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000