F LATTICE,NONEQUIV.ATOMS 5 225 Fm-3m MODE OF CALC=RELA unit=bohr 28.345892 28.345892 28.345892 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 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 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM -3: X=0.12600000 Y=0.12600000 Z=0.12600000 MULT= 8 ISPLIT= 4 -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 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.32300000 Y=0.32300000 Z=0.32300000 MULT= 8 ISPLIT= 4 -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 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.26000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -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 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000