F LATTICE,NONEQUIV.ATOMS 5 70 Fddd MODE OF CALC=RELA unit=bohr 11.871260 17.124698 35.598661 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.38300000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.61700000 -1: X=0.87500000 Y=0.37500000 Z=0.63300000 -1: X=0.12500000 Y=0.12500000 Z=0.86700000 Na NPT= 781 R0=.000100000 RMT= 2.14 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=0.12500000 Y=0.12500000 Z=0.54600000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.45400000 -2: X=0.87500000 Y=0.37500000 Z=0.79600000 -2: X=0.12500000 Y=0.12500000 Z=0.70400000 Na NPT= 781 R0=.000100000 RMT= 2.14 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 -3: X=0.12500000 Y=0.12500000 Z=0.04120000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.95880000 -3: X=0.87500000 Y=0.37500000 Z=0.29120000 -3: X=0.12500000 Y=0.12500000 Z=0.20880000 Pt NPT= 781 R0=.000005000 RMT= 2.02 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 -4: X=0.15900000 Y=0.35200000 Z=0.03300000 MULT= 8 ISPLIT= 8 -4: X=0.84100000 Y=0.64800000 Z=0.96700000 -4: X=0.40900000 Y=0.60200000 Z=0.96700000 -4: X=0.09100000 Y=0.89800000 Z=0.03300000 -4: X=0.84100000 Y=0.60200000 Z=0.28300000 -4: X=0.15900000 Y=0.89800000 Z=0.21700000 -4: X=0.09100000 Y=0.35200000 Z=0.21700000 -4: X=0.40900000 Y=0.64800000 Z=0.28300000 O NPT= 781 R0=.000100000 RMT= 1.66 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 -5: X=0.33600000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT= 8 -5: X=0.66400000 Y=0.87500000 Z=0.87500000 -5: X=0.58600000 Y=0.37500000 Z=0.87500000 -5: X=0.91400000 Y=0.12500000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000