F LATTICE,NONEQUIV.ATOMS 2 70 Fddd MODE OF CALC=RELA unit=bohr 9.505322 16.240306 16.750532 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.45800000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.54200000 -1: X=0.87500000 Y=0.37500000 Z=0.70800000 -1: X=0.12500000 Y=0.12500000 Z=0.79200000 Ge NPT= 781 R0=.000050000 RMT= 2.44 Z: 32.00000 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=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.87500000 Ti NPT= 781 R0=.000050000 RMT= 2.44 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000