F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 8.905145 17.682545 27.465280 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.31155000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.68845000 -1: X=0.87500000 Y=0.37500000 Z=0.56155000 -1: X=0.12500000 Y=0.12500000 Z=0.93845000 Si NPT= 781 R0=.000100000 RMT= 1.38 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 -2: X=0.12500000 Y=0.43924000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.56076000 Z=0.87500000 -2: X=0.37500000 Y=0.68924000 Z=0.87500000 -2: X=0.12500000 Y=0.81076000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.25000000 Z=0.00000000 -3: X=0.00000000 Y=0.25000000 Z=0.25000000 -3: X=0.25000000 Y=0.00000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000