F LATTICE,NONEQUIV.ATOMS 5 225 Fm-3m MODE OF CALC=RELA unit=bohr 26.724507 26.724507 26.724507 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 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=0.25000000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.75000000 Y=0.00000000 Z=0.25000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 -2: X=0.00000000 Y=0.75000000 Z=0.25000000 -2: X=0.25000000 Y=0.75000000 Z=0.00000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12600000 Y=0.12600000 Z=0.12600000 MULT= 8 ISPLIT=15 -3: X=0.87400000 Y=0.87400000 Z=0.87400000 -3: X=0.87400000 Y=0.12600000 Z=0.12600000 -3: X=0.12600000 Y=0.87400000 Z=0.87400000 -3: X=0.87400000 Y=0.87400000 Z=0.12600000 -3: X=0.12600000 Y=0.12600000 Z=0.87400000 -3: X=0.12600000 Y=0.87400000 Z=0.12600000 -3: X=0.87400000 Y=0.12600000 Z=0.87400000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.32300000 Y=0.32300000 Z=0.32300000 MULT= 8 ISPLIT=15 -4: X=0.67700000 Y=0.67700000 Z=0.67700000 -4: X=0.67700000 Y=0.32300000 Z=0.32300000 -4: X=0.32300000 Y=0.67700000 Z=0.67700000 -4: X=0.67700000 Y=0.67700000 Z=0.32300000 -4: X=0.32300000 Y=0.32300000 Z=0.67700000 -4: X=0.32300000 Y=0.67700000 Z=0.32300000 -4: X=0.67700000 Y=0.32300000 Z=0.67700000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.26000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -5: X=0.74000000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.26000000 Z=0.00000000 -5: X=0.00000000 Y=0.74000000 Z=0.00000000 -5: X=0.00000000 Y=0.00000000 Z=0.26000000 -5: X=0.00000000 Y=0.00000000 Z=0.74000000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000