F LATTICE,NONEQUIV.ATOMS 2 70 Fddd MODE OF CALC=RELA unit=bohr 9.082024 15.624256 16.176056 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.46200000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.53800000 Z=0.87500000 -1: X=0.37500000 Y=0.71200000 Z=0.87500000 -1: X=0.12500000 Y=0.78800000 Z=0.12500000 Si NPT= 781 R0=.000100000 RMT= 2.10 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.87500000 Ti NPT= 781 R0=.000050000 RMT= 2.50000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000