F LATTICE,NONEQUIV.ATOMS 5 43 Fdd2 MODE OF CALC=RELA unit=bohr 10.858366 32.662026 25.881689 90.000000 90.000000 90.000000 ATOM -1: X=0.23380000 Y=0.08200000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.76620000 Y=0.91800000 Z=0.25000000 -1: X=0.01620000 Y=0.33200000 Z=0.50000000 -1: X=0.48380000 Y=0.16800000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50760000 MULT= 2 ISPLIT= 8 -2: X=0.25000000 Y=0.25000000 Z=0.75760000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.05630000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.25000000 Z=0.30630000 Ge NPT= 781 R0=.000050000 RMT= 2.40 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 -4: X=0.00030000 Y=0.16320000 Z=0.41590000 MULT= 4 ISPLIT= 8 -4: X=0.99970000 Y=0.83680000 Z=0.41590000 -4: X=0.24970000 Y=0.41320000 Z=0.66590000 -4: X=0.25030000 Y=0.08680000 Z=0.66590000 Ge NPT= 781 R0=.000050000 RMT= 2.40 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 -5: X=0.06290000 Y=0.31350000 Z=0.09810000 MULT= 4 ISPLIT= 8 -5: X=0.93710000 Y=0.68650000 Z=0.09810000 -5: X=0.18710000 Y=0.56350000 Z=0.34810000 -5: X=0.31290000 Y=0.93650000 Z=0.34810000 Ge NPT= 781 R0=.000050000 RMT= 2.40 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000