F LATTICE,NONEQUIV.ATOMS 4 227 Fd-3m MODE OF CALC=RELA unit=bohr 20.616912 20.616912 20.616912 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.50000000 Y=0.75000000 Z=0.75000000 -1: X=0.75000000 Y=0.75000000 Z=0.50000000 -1: X=0.75000000 Y=0.50000000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 Zr NPT= 781 R0=.000010000 RMT= 2.00000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.41900000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT=15 -3: X=0.58100000 Y=0.87500000 Z=0.87500000 -3: X=0.87500000 Y=0.66900000 Z=0.37500000 -3: X=0.12500000 Y=0.83100000 Z=0.12500000 -3: X=0.12500000 Y=0.41900000 Z=0.12500000 -3: X=0.87500000 Y=0.58100000 Z=0.87500000 -3: X=0.83100000 Y=0.12500000 Z=0.12500000 -3: X=0.66900000 Y=0.37500000 Z=0.87500000 -3: X=0.37500000 Y=0.87500000 Z=0.66900000 -3: X=0.12500000 Y=0.12500000 Z=0.83100000 -3: X=0.12500000 Y=0.12500000 Z=0.41900000 -3: X=0.87500000 Y=0.87500000 Z=0.58100000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -4: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT=15 -4: X=0.87500000 Y=0.87500000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000