F LATTICE,NONEQUIV.ATOMS 7 227 Fd-3m MODE OF CALC=RELA unit=bohr 38.518288 38.518288 38.518288 90.000000 90.000000 90.000000 ATOM -1: X=0.30539000 Y=0.30539000 Z=0.17195000 MULT=24 ISPLIT= 8 -1: X=0.69461000 Y=0.69461000 Z=0.82805000 -1: X=0.69461000 Y=0.55539000 Z=0.42195000 -1: X=0.30539000 Y=0.94461000 Z=0.07805000 -1: X=0.17195000 Y=0.30539000 Z=0.30539000 -1: X=0.82805000 Y=0.69461000 Z=0.69461000 -1: X=0.94461000 Y=0.94461000 Z=0.17195000 -1: X=0.55539000 Y=0.55539000 Z=0.82805000 -1: X=0.69461000 Y=0.42195000 Z=0.55539000 -1: X=0.30539000 Y=0.07805000 Z=0.94461000 -1: X=0.55539000 Y=0.69461000 Z=0.42195000 -1: X=0.94461000 Y=0.30539000 Z=0.07805000 -1: X=0.07805000 Y=0.94461000 Z=0.30539000 -1: X=0.42195000 Y=0.55539000 Z=0.69461000 -1: X=0.55539000 Y=0.82805000 Z=0.55539000 -1: X=0.94461000 Y=0.17195000 Z=0.94461000 -1: X=0.17195000 Y=0.94461000 Z=0.94461000 -1: X=0.82805000 Y=0.55539000 Z=0.55539000 -1: X=0.55539000 Y=0.42195000 Z=0.69461000 -1: X=0.94461000 Y=0.07805000 Z=0.30539000 -1: X=0.07805000 Y=0.30539000 Z=0.94461000 -1: X=0.42195000 Y=0.69461000 Z=0.55539000 -1: X=0.69461000 Y=0.82805000 Z=0.69461000 -1: X=0.30539000 Y=0.17195000 Z=0.30539000 Ba NPT= 781 R0=.000010000 RMT= 2.49 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25524000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -2: X=0.74476000 Y=0.87500000 Z=0.87500000 -2: X=0.87500000 Y=0.50524000 Z=0.37500000 -2: X=0.12500000 Y=0.99476000 Z=0.12500000 -2: X=0.12500000 Y=0.25524000 Z=0.12500000 -2: X=0.87500000 Y=0.74476000 Z=0.87500000 -2: X=0.99476000 Y=0.12500000 Z=0.12500000 -2: X=0.50524000 Y=0.37500000 Z=0.87500000 -2: X=0.37500000 Y=0.87500000 Z=0.50524000 -2: X=0.12500000 Y=0.12500000 Z=0.99476000 -2: X=0.12500000 Y=0.12500000 Z=0.25524000 -2: X=0.87500000 Y=0.87500000 Z=0.74476000 Ba NPT= 781 R0=.000010000 RMT= 2.49 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -3: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -3: X=0.50000000 Y=0.75000000 Z=0.75000000 -3: X=0.75000000 Y=0.75000000 Z=0.50000000 -3: X=0.75000000 Y=0.50000000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.49 Z: 56.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -4: X=0.00000000 Y=0.25000000 Z=0.25000000 -4: X=0.25000000 Y=0.25000000 Z=0.00000000 -4: X=0.25000000 Y=0.00000000 Z=0.25000000 Si NPT= 781 R0=.000100000 RMT= 2.50000 Z: 14.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 5: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT= 2 5: X=0.62500000 Y=0.62500000 Z=0.62500000 Ba NPT= 781 R0=.000010000 RMT= 2.49 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.21980000 Y=0.21980000 Z=0.21980000 MULT= 8 ISPLIT= 4 -6: X=0.78020000 Y=0.78020000 Z=0.78020000 -6: X=0.78020000 Y=0.46980000 Z=0.46980000 -6: X=0.21980000 Y=0.03020000 Z=0.03020000 -6: X=0.03020000 Y=0.03020000 Z=0.21980000 -6: X=0.46980000 Y=0.46980000 Z=0.78020000 -6: X=0.46980000 Y=0.78020000 Z=0.46980000 -6: X=0.03020000 Y=0.21980000 Z=0.03020000 O NPT= 781 R0=.000100000 RMT= 2.49 Z: 8.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 7: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 7: X=0.87500000 Y=0.87500000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 2.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000