F LATTICE,NONEQUIV.ATOMS 6 43 Fdd2 MODE OF CALC=RELA unit=bohr 14.953403 20.516757 20.259754 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50400000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.75400000 Na NPT= 781 R0=.000100000 RMT= 2.22 Z: 11.00000 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=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.25000000 Y=0.25000000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 2.33 Z: 47.00000 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=0.79000000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.25000000 Z=0.04000000 N NPT= 781 R0=.000100000 RMT= 1.11 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.27010000 MULT= 2 ISPLIT= 8 -4: X=0.25000000 Y=0.25000000 Z=0.52010000 N NPT= 781 R0=.000100000 RMT= 1.11 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.54400000 Y=0.09310000 Z=0.23600000 MULT= 4 ISPLIT= 8 -5: X=0.45600000 Y=0.90690000 Z=0.23600000 -5: X=0.70600000 Y=0.34310000 Z=0.48600000 -5: X=0.79400000 Y=0.15690000 Z=0.48600000 O NPT= 781 R0=.000100000 RMT= 1.17 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.20900000 Y=0.16000000 Z=0.45440000 MULT= 4 ISPLIT= 8 -6: X=0.79100000 Y=0.84000000 Z=0.45440000 -6: X=0.04100000 Y=0.41000000 Z=0.70440000 -6: X=0.45900000 Y=0.09000000 Z=0.70440000 O NPT= 781 R0=.000100000 RMT= 1.17 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000