F LATTICE,NONEQUIV.ATOMS 5 70 Fddd MODE OF CALC=RELA unit=bohr 19.018204 26.611123 55.945342 90.000000 90.000000 90.000000 ATOM -1: X=0.33470000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.66530000 Y=0.87500000 Z=0.87500000 -1: X=0.58470000 Y=0.37500000 Z=0.87500000 -1: X=0.91530000 Y=0.12500000 Z=0.12500000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.14050000 Y=0.35640000 Z=0.03410000 MULT= 8 ISPLIT= 8 -2: X=0.85950000 Y=0.64360000 Z=0.96590000 -2: X=0.39050000 Y=0.60640000 Z=0.96590000 -2: X=0.10950000 Y=0.89360000 Z=0.03410000 -2: X=0.85950000 Y=0.60640000 Z=0.28410000 -2: X=0.14050000 Y=0.89360000 Z=0.21590000 -2: X=0.10950000 Y=0.35640000 Z=0.21590000 -2: X=0.39050000 Y=0.64360000 Z=0.28410000 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=0.12500000 Z=0.54800000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.45200000 -3: X=0.87500000 Y=0.37500000 Z=0.79800000 -3: X=0.12500000 Y=0.12500000 Z=0.70200000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 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=0.12500000 Z=0.37920000 MULT= 4 ISPLIT= 8 -4: X=0.87500000 Y=0.87500000 Z=0.62080000 -4: X=0.87500000 Y=0.37500000 Z=0.62920000 -4: X=0.12500000 Y=0.12500000 Z=0.87080000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12500000 Y=0.12500000 Z=0.04090000 MULT= 4 ISPLIT= 8 -5: X=0.87500000 Y=0.87500000 Z=0.95910000 -5: X=0.87500000 Y=0.37500000 Z=0.29090000 -5: X=0.12500000 Y=0.12500000 Z=0.20910000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000