F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 11.517881 20.129363 48.403445 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.54800000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.45200000 -1: X=0.87500000 Y=0.37500000 Z=0.79800000 -1: X=0.12500000 Y=0.12500000 Z=0.70200000 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=0.12500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.87500000 Pd NPT= 781 R0=.000010000 RMT= 2.42 Z: 46.00000 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=0.12500000 Z=0.37500000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.62500000 -3: X=0.87500000 Y=0.37500000 Z=0.62500000 -3: X=0.12500000 Y=0.12500000 Z=0.87500000 Pd NPT= 781 R0=.000010000 RMT= 2.42 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12500000 Y=0.29100000 Z=0.06500000 MULT= 8 ISPLIT= 8 -4: X=0.87500000 Y=0.70900000 Z=0.93500000 -4: X=0.37500000 Y=0.54100000 Z=0.93500000 -4: X=0.12500000 Y=0.95900000 Z=0.06500000 -4: X=0.87500000 Y=0.54100000 Z=0.31500000 -4: X=0.12500000 Y=0.95900000 Z=0.18500000 -4: X=0.12500000 Y=0.29100000 Z=0.18500000 -4: X=0.37500000 Y=0.70900000 Z=0.31500000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000