F LATTICE,NONEQUIV.ATOMS 3 43 Fdd2 MODE OF CALC=RELA unit=bohr 17.544217 18.122474 10.794116 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Pt NPT= 781 R0=.000005000 RMT= 1.84 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.38660000 Y=0.09090000 Z=0.23300000 MULT= 4 ISPLIT= 8 -2: X=0.61340000 Y=0.90910000 Z=0.23300000 -2: X=0.86340000 Y=0.34090000 Z=0.48300000 -2: X=0.63660000 Y=0.15910000 Z=0.48300000 F NPT= 781 R0=.000100000 RMT= 1.58 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=0.13910000 Y=0.16300000 Z=0.46800000 MULT= 4 ISPLIT= 8 -3: X=0.86090000 Y=0.83700000 Z=0.46800000 -3: X=0.11090000 Y=0.41300000 Z=0.71800000 -3: X=0.38910000 Y=0.08700000 Z=0.71800000 F NPT= 781 R0=.000100000 RMT= 1.58 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000