F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 15.694176 27.915034 35.243392 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.26259000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.73741000 -1: X=0.87500000 Y=0.37500000 Z=0.51259000 -1: X=0.12500000 Y=0.12500000 Z=0.98741000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.49942000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.50058000 -2: X=0.87500000 Y=0.37500000 Z=0.74942000 -2: X=0.12500000 Y=0.12500000 Z=0.75058000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12500000 Y=0.26992000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.73008000 Z=0.87500000 -3: X=0.37500000 Y=0.51992000 Z=0.87500000 -3: X=0.12500000 Y=0.98008000 Z=0.12500000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.34970000 Y=0.05226000 Z=0.12281000 MULT= 8 ISPLIT= 8 -4: X=0.65030000 Y=0.94774000 Z=0.87719000 -4: X=0.59970000 Y=0.30226000 Z=0.87719000 -4: X=0.90030000 Y=0.19774000 Z=0.12281000 -4: X=0.65030000 Y=0.30226000 Z=0.37281000 -4: X=0.34970000 Y=0.19774000 Z=0.12719000 -4: X=0.90030000 Y=0.05226000 Z=0.12719000 -4: X=0.59970000 Y=0.94774000 Z=0.37281000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000