F LATTICE,NONEQUIV.ATOMS 3 210 F4132 MODE OF CALC=RELA unit=bohr 20.476128 20.476128 20.476128 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.00149000 Z=0.24851000 MULT=12 ISPLIT= 8 -1: X=0.24851000 Y=0.37500000 Z=0.49851000 -1: X=0.12500000 Y=0.99851000 Z=0.75149000 -1: X=0.24851000 Y=0.12500000 Z=0.00149000 -1: X=0.87500000 Y=0.99851000 Z=0.24851000 -1: X=0.25149000 Y=0.37500000 Z=0.00149000 -1: X=0.25149000 Y=0.12500000 Z=0.49851000 -1: X=0.87500000 Y=0.00149000 Z=0.75149000 -1: X=0.49851000 Y=0.24851000 Z=0.37500000 -1: X=0.00149000 Y=0.24851000 Z=0.12500000 -1: X=0.00149000 Y=0.25149000 Z=0.37500000 -1: X=0.99851000 Y=0.75149000 Z=0.12500000 Si NPT= 781 R0=.000100000 RMT= 1.45 Z: 14.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 ATOM -2: X=0.12500000 Y=0.20704000 Z=0.04296000 MULT=12 ISPLIT= 8 -2: X=0.04296000 Y=0.37500000 Z=0.29296000 -2: X=0.12500000 Y=0.79296000 Z=0.95704000 -2: X=0.04296000 Y=0.12500000 Z=0.20704000 -2: X=0.87500000 Y=0.79296000 Z=0.04296000 -2: X=0.45704000 Y=0.37500000 Z=0.20704000 -2: X=0.45704000 Y=0.12500000 Z=0.29296000 -2: X=0.87500000 Y=0.20704000 Z=0.95704000 -2: X=0.29296000 Y=0.04296000 Z=0.37500000 -2: X=0.20704000 Y=0.04296000 Z=0.12500000 -2: X=0.20704000 Y=0.45704000 Z=0.37500000 -2: X=0.79296000 Y=0.95704000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 ATOM -3: X=0.33843000 Y=0.00000000 Z=0.00000000 MULT=12 ISPLIT= 8 -3: X=0.25000000 Y=0.58843000 Z=0.25000000 -3: X=0.00000000 Y=0.33843000 Z=0.00000000 -3: X=0.66157000 Y=0.00000000 Z=0.00000000 -3: X=0.91157000 Y=0.25000000 Z=0.25000000 -3: X=0.25000000 Y=0.91157000 Z=0.25000000 -3: X=0.00000000 Y=0.66157000 Z=0.00000000 -3: X=0.58843000 Y=0.25000000 Z=0.25000000 -3: X=0.25000000 Y=0.25000000 Z=0.58843000 -3: X=0.00000000 Y=0.00000000 Z=0.33843000 -3: X=0.25000000 Y=0.25000000 Z=0.91157000 -3: X=0.00000000 Y=0.00000000 Z=0.66157000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000