F LATTICE,NONEQUIV.ATOMS 7 203 Fd-3 MODE OF CALC=RELA unit=bohr 36.664466 36.664466 36.664466 90.000000 90.000000 90.000000 ATOM -1: X=0.06760000 Y=0.06760000 Z=0.37000000 MULT=24 ISPLIT= 8 -1: X=0.93240000 Y=0.93240000 Z=0.63000000 -1: X=0.18240000 Y=0.18240000 Z=0.37000000 -1: X=0.31760000 Y=0.31760000 Z=0.63000000 -1: X=0.06760000 Y=0.18240000 Z=0.88000000 -1: X=0.93240000 Y=0.31760000 Z=0.62000000 -1: X=0.37000000 Y=0.06760000 Z=0.06760000 -1: X=0.63000000 Y=0.93240000 Z=0.93240000 -1: X=0.18240000 Y=0.06760000 Z=0.88000000 -1: X=0.31760000 Y=0.93240000 Z=0.62000000 -1: X=0.88000000 Y=0.18240000 Z=0.06760000 -1: X=0.62000000 Y=0.31760000 Z=0.93240000 -1: X=0.37000000 Y=0.18240000 Z=0.18240000 -1: X=0.63000000 Y=0.31760000 Z=0.31760000 -1: X=0.88000000 Y=0.06760000 Z=0.18240000 -1: X=0.62000000 Y=0.93240000 Z=0.31760000 -1: X=0.06760000 Y=0.37000000 Z=0.06760000 -1: X=0.93240000 Y=0.63000000 Z=0.93240000 -1: X=0.18240000 Y=0.88000000 Z=0.06760000 -1: X=0.31760000 Y=0.62000000 Z=0.93240000 -1: X=0.06760000 Y=0.88000000 Z=0.18240000 -1: X=0.93240000 Y=0.62000000 Z=0.31760000 -1: X=0.18240000 Y=0.37000000 Z=0.18240000 -1: X=0.31760000 Y=0.63000000 Z=0.31760000 Si NPT= 781 R0=.000100000 RMT= 1.33 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21640000 Y=0.21640000 Z=0.21640000 MULT= 8 ISPLIT= 4 -2: X=0.78360000 Y=0.78360000 Z=0.78360000 -2: X=0.03360000 Y=0.03360000 Z=0.21640000 -2: X=0.46640000 Y=0.46640000 Z=0.78360000 -2: X=0.21640000 Y=0.03360000 Z=0.03360000 -2: X=0.78360000 Y=0.46640000 Z=0.46640000 -2: X=0.03360000 Y=0.21640000 Z=0.03360000 -2: X=0.46640000 Y=0.78360000 Z=0.46640000 Si NPT= 781 R0=.000100000 RMT= 1.33 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM 3: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 3: X=0.87500000 Y=0.87500000 Z=0.87500000 Si NPT= 781 R0=.000100000 RMT= 1.33 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00010000 Y=0.09350000 Z=0.40680000 MULT=24 ISPLIT= 8 -4: X=0.99990000 Y=0.90650000 Z=0.59320000 -4: X=0.24990000 Y=0.15650000 Z=0.40680000 -4: X=0.25010000 Y=0.34350000 Z=0.59320000 -4: X=0.00010000 Y=0.15650000 Z=0.84320000 -4: X=0.99990000 Y=0.34350000 Z=0.65680000 -4: X=0.40680000 Y=0.00010000 Z=0.09350000 -4: X=0.59320000 Y=0.99990000 Z=0.90650000 -4: X=0.24990000 Y=0.09350000 Z=0.84320000 -4: X=0.25010000 Y=0.90650000 Z=0.65680000 -4: X=0.84320000 Y=0.24990000 Z=0.09350000 -4: X=0.65680000 Y=0.25010000 Z=0.90650000 -4: X=0.40680000 Y=0.24990000 Z=0.15650000 -4: X=0.59320000 Y=0.25010000 Z=0.34350000 -4: X=0.84320000 Y=0.00010000 Z=0.15650000 -4: X=0.65680000 Y=0.99990000 Z=0.34350000 -4: X=0.09350000 Y=0.40680000 Z=0.00010000 -4: X=0.90650000 Y=0.59320000 Z=0.99990000 -4: X=0.15650000 Y=0.84320000 Z=0.00010000 -4: X=0.34350000 Y=0.65680000 Z=0.99990000 -4: X=0.09350000 Y=0.84320000 Z=0.24990000 -4: X=0.90650000 Y=0.65680000 Z=0.25010000 -4: X=0.15650000 Y=0.40680000 Z=0.24990000 -4: X=0.34350000 Y=0.59320000 Z=0.25010000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04950000 Y=0.04950000 Z=0.29330000 MULT=24 ISPLIT= 8 -5: X=0.95050000 Y=0.95050000 Z=0.70670000 -5: X=0.20050000 Y=0.20050000 Z=0.29330000 -5: X=0.29950000 Y=0.29950000 Z=0.70670000 -5: X=0.04950000 Y=0.20050000 Z=0.95670000 -5: X=0.95050000 Y=0.29950000 Z=0.54330000 -5: X=0.29330000 Y=0.04950000 Z=0.04950000 -5: X=0.70670000 Y=0.95050000 Z=0.95050000 -5: X=0.20050000 Y=0.04950000 Z=0.95670000 -5: X=0.29950000 Y=0.95050000 Z=0.54330000 -5: X=0.95670000 Y=0.20050000 Z=0.04950000 -5: X=0.54330000 Y=0.29950000 Z=0.95050000 -5: X=0.29330000 Y=0.20050000 Z=0.20050000 -5: X=0.70670000 Y=0.29950000 Z=0.29950000 -5: X=0.95670000 Y=0.04950000 Z=0.20050000 -5: X=0.54330000 Y=0.95050000 Z=0.29950000 -5: X=0.04950000 Y=0.29330000 Z=0.04950000 -5: X=0.95050000 Y=0.70670000 Z=0.95050000 -5: X=0.20050000 Y=0.95670000 Z=0.04950000 -5: X=0.29950000 Y=0.54330000 Z=0.95050000 -5: X=0.04950000 Y=0.95670000 Z=0.20050000 -5: X=0.95050000 Y=0.54330000 Z=0.29950000 -5: X=0.20050000 Y=0.29330000 Z=0.20050000 -5: X=0.29950000 Y=0.70670000 Z=0.29950000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.37340000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -6: X=0.62660000 Y=0.87500000 Z=0.87500000 -6: X=0.87660000 Y=0.12500000 Z=0.12500000 -6: X=0.62340000 Y=0.37500000 Z=0.87500000 -6: X=0.12500000 Y=0.37340000 Z=0.12500000 -6: X=0.87500000 Y=0.62660000 Z=0.87500000 -6: X=0.12500000 Y=0.87660000 Z=0.12500000 -6: X=0.37500000 Y=0.62340000 Z=0.87500000 -6: X=0.12500000 Y=0.12500000 Z=0.37340000 -6: X=0.87500000 Y=0.87500000 Z=0.62660000 -6: X=0.12500000 Y=0.12500000 Z=0.87660000 -6: X=0.87500000 Y=0.37500000 Z=0.62340000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.17040000 Y=0.17040000 Z=0.17040000 MULT= 8 ISPLIT= 4 -7: X=0.82960000 Y=0.82960000 Z=0.82960000 -7: X=0.07960000 Y=0.07960000 Z=0.17040000 -7: X=0.42040000 Y=0.42040000 Z=0.82960000 -7: X=0.17040000 Y=0.07960000 Z=0.07960000 -7: X=0.82960000 Y=0.42040000 Z=0.42040000 -7: X=0.07960000 Y=0.17040000 Z=0.07960000 -7: X=0.42040000 Y=0.82960000 Z=0.42040000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503