F LATTICE,NONEQUIV.ATOMS 5 70 Fddd MODE OF CALC=RELA unit=bohr 16.276211 28.207942 37.112332 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.49979000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.50021000 -1: X=0.87500000 Y=0.37500000 Z=0.74979000 -1: X=0.12500000 Y=0.12500000 Z=0.75021000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.00055000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.99945000 -2: X=0.87500000 Y=0.37500000 Z=0.25055000 -2: X=0.12500000 Y=0.12500000 Z=0.24945000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.29189000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.70811000 Z=0.87500000 -3: X=0.37500000 Y=0.54189000 Z=0.87500000 -3: X=0.12500000 Y=0.95811000 Z=0.12500000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.12500000 Y=0.46565000 Z=0.12500000 MULT= 4 ISPLIT= 8 -4: X=0.87500000 Y=0.53435000 Z=0.87500000 -4: X=0.37500000 Y=0.71565000 Z=0.87500000 -4: X=0.12500000 Y=0.78435000 Z=0.12500000 Si NPT= 781 R0=.000100000 RMT= 2.07 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.38587000 Y=0.04502000 Z=0.12781000 MULT= 8 ISPLIT= 8 -5: X=0.61413000 Y=0.95498000 Z=0.87219000 -5: X=0.63587000 Y=0.29502000 Z=0.87219000 -5: X=0.86413000 Y=0.20498000 Z=0.12781000 -5: X=0.61413000 Y=0.29502000 Z=0.37781000 -5: X=0.38587000 Y=0.20498000 Z=0.12219000 -5: X=0.86413000 Y=0.04502000 Z=0.12219000 -5: X=0.63587000 Y=0.95498000 Z=0.37781000 Si NPT= 781 R0=.000100000 RMT= 2.07 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000