F LATTICE,NONEQUIV.ATOMS 5 225 Fm-3m MODE OF CALC=RELA unit=bohr 23.309772 23.309772 23.309772 90.000000 90.000000 90.000000 ATOM 1: 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 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -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 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 -3: X=0.12200000 Y=0.12200000 Z=0.12200000 MULT= 8 ISPLIT= 4 -3: X=0.87800000 Y=0.87800000 Z=0.87800000 -3: X=0.87800000 Y=0.12200000 Z=0.12200000 -3: X=0.12200000 Y=0.87800000 Z=0.87800000 -3: X=0.87800000 Y=0.87800000 Z=0.12200000 -3: X=0.12200000 Y=0.12200000 Z=0.87800000 -3: X=0.12200000 Y=0.87800000 Z=0.12200000 -3: X=0.87800000 Y=0.12200000 Z=0.87800000 Al NPT= 781 R0=.000100000 RMT= 2.14 Z: 13.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.32200000 Y=0.32200000 Z=0.32200000 MULT= 8 ISPLIT= 4 -4: X=0.67800000 Y=0.67800000 Z=0.67800000 -4: X=0.67800000 Y=0.32200000 Z=0.32200000 -4: X=0.32200000 Y=0.67800000 Z=0.67800000 -4: X=0.67800000 Y=0.67800000 Z=0.32200000 -4: X=0.32200000 Y=0.32200000 Z=0.67800000 -4: X=0.32200000 Y=0.67800000 Z=0.32200000 -4: X=0.67800000 Y=0.32200000 Z=0.67800000 Al NPT= 781 R0=.000100000 RMT= 2.14 Z: 13.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.29700000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -5: X=0.70300000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.29700000 Z=0.00000000 -5: X=0.00000000 Y=0.70300000 Z=0.00000000 -5: X=0.00000000 Y=0.00000000 Z=0.29700000 -5: X=0.00000000 Y=0.00000000 Z=0.70300000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000