F LATTICE,NONEQUIV.ATOMS 3 43 Fdd2 MODE OF CALC=RELA unit=bohr 17.461069 17.648152 11.013324 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50500000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.75500000 Pd NPT= 781 R0=.000010000 RMT= 1.88 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.13200000 Y=0.34300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.86800000 Y=0.65700000 Z=0.00000000 -2: X=0.11800000 Y=0.59300000 Z=0.25000000 -2: X=0.38200000 Y=0.90700000 Z=0.25000000 F NPT= 781 R0=.000100000 RMT= 1.70 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.10900000 Y=0.09200000 Z=0.26100000 MULT= 4 ISPLIT= 8 -3: X=0.89100000 Y=0.90800000 Z=0.26100000 -3: X=0.14100000 Y=0.34200000 Z=0.51100000 -3: X=0.35900000 Y=0.15800000 Z=0.51100000 F NPT= 781 R0=.000100000 RMT= 1.70 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000