F LATTICE,NONEQUIV.ATOMS 3 43 Fdd2 MODE OF CALC=RELA unit=bohr 18.173496 26.331444 10.552231 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.38000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.63000000 Al NPT= 781 R0=.000100000 RMT= 2.42 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.32000000 Y=0.12500000 Z=0.05000000 MULT= 4 ISPLIT= 8 -2: X=0.68000000 Y=0.87500000 Z=0.05000000 -2: X=0.93000000 Y=0.37500000 Z=0.30000000 -2: X=0.57000000 Y=0.12500000 Z=0.30000000 Al NPT= 781 R0=.000100000 RMT= 2.42 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06500000 Y=0.19800000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.93500000 Y=0.80200000 Z=0.25000000 -3: X=0.18500000 Y=0.44800000 Z=0.50000000 -3: X=0.31500000 Y=0.05200000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000