F LATTICE,NONEQUIV.ATOMS 6 225 Fm-3m MODE OF CALC=RELA unit=bohr 33.485947 33.485947 33.485947 90.000000 90.000000 90.000000 ATOM -1: X=0.18981000 Y=0.18981000 Z=0.18981000 MULT= 8 ISPLIT= 4 -1: X=0.81019000 Y=0.81019000 Z=0.81019000 -1: X=0.81019000 Y=0.18981000 Z=0.18981000 -1: X=0.18981000 Y=0.81019000 Z=0.81019000 -1: X=0.81019000 Y=0.81019000 Z=0.18981000 -1: X=0.18981000 Y=0.18981000 Z=0.81019000 -1: X=0.18981000 Y=0.81019000 Z=0.18981000 -1: X=0.81019000 Y=0.18981000 Z=0.81019000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.28246000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.71754000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.28246000 Z=0.00000000 -2: X=0.00000000 Y=0.71754000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.28246000 -2: X=0.00000000 Y=0.00000000 Z=0.71754000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37090000 Y=0.37090000 Z=0.37090000 MULT= 8 ISPLIT= 4 -5: X=0.62910000 Y=0.62910000 Z=0.62910000 -5: X=0.62910000 Y=0.37090000 Z=0.37090000 -5: X=0.37090000 Y=0.62910000 Z=0.62910000 -5: X=0.62910000 Y=0.62910000 Z=0.37090000 -5: X=0.37090000 Y=0.37090000 Z=0.62910000 -5: X=0.37090000 Y=0.62910000 Z=0.37090000 -5: X=0.62910000 Y=0.37090000 Z=0.62910000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -6: X=0.00000000 Y=0.16604000 Z=0.16604000 MULT=12 ISPLIT= 8 -6: X=0.00000000 Y=0.83396000 Z=0.83396000 -6: X=0.83396000 Y=0.00000000 Z=0.16604000 -6: X=0.16604000 Y=0.00000000 Z=0.83396000 -6: X=0.16604000 Y=0.00000000 Z=0.16604000 -6: X=0.83396000 Y=0.00000000 Z=0.83396000 -6: X=0.00000000 Y=0.83396000 Z=0.16604000 -6: X=0.00000000 Y=0.16604000 Z=0.83396000 -6: X=0.16604000 Y=0.83396000 Z=0.00000000 -6: X=0.83396000 Y=0.16604000 Z=0.00000000 -6: X=0.16604000 Y=0.16604000 Z=0.00000000 -6: X=0.83396000 Y=0.83396000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068