F LATTICE,NONEQUIV.ATOMS 6 225 Fm-3m MODE OF CALC=RELA unit=bohr 25.530389 25.530389 25.530389 90.000000 90.000000 90.000000 ATOM -1: X=0.11990000 Y=0.11990000 Z=0.11990000 MULT= 8 ISPLIT= 4 -1: X=0.88010000 Y=0.88010000 Z=0.88010000 -1: X=0.88010000 Y=0.11990000 Z=0.11990000 -1: X=0.11990000 Y=0.88010000 Z=0.88010000 -1: X=0.88010000 Y=0.88010000 Z=0.11990000 -1: X=0.11990000 Y=0.11990000 Z=0.88010000 -1: X=0.11990000 Y=0.88010000 Z=0.11990000 -1: X=0.88010000 Y=0.11990000 Z=0.88010000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.33489000 Y=0.33489000 Z=0.33489000 MULT= 8 ISPLIT= 4 -2: X=0.66511000 Y=0.66511000 Z=0.66511000 -2: X=0.66511000 Y=0.33489000 Z=0.33489000 -2: X=0.33489000 Y=0.66511000 Z=0.66511000 -2: X=0.66511000 Y=0.66511000 Z=0.33489000 -2: X=0.33489000 Y=0.33489000 Z=0.66511000 -2: X=0.33489000 Y=0.66511000 Z=0.33489000 -2: X=0.66511000 Y=0.33489000 Z=0.66511000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.75000000 Y=0.00000000 Z=0.25000000 -3: X=0.25000000 Y=0.00000000 Z=0.25000000 -3: X=0.00000000 Y=0.75000000 Z=0.25000000 -3: X=0.25000000 Y=0.75000000 Z=0.00000000 -3: X=0.25000000 Y=0.25000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 5: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 -6: X=0.28750000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -6: X=0.71250000 Y=0.00000000 Z=0.00000000 -6: X=0.00000000 Y=0.28750000 Z=0.00000000 -6: X=0.00000000 Y=0.71250000 Z=0.00000000 -6: X=0.00000000 Y=0.00000000 Z=0.28750000 -6: X=0.00000000 Y=0.00000000 Z=0.71250000 Ca NPT= 781 R0=.000050000 RMT= 2.43 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000