F LATTICE,NONEQUIV.ATOMS 11 216 F-43m MODE OF CALC=RELA unit=bohr 26.499630 26.499630 26.499630 90.000000 90.000000 90.000000 ATOM -1: X=0.00400000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.25000000 Y=0.99600000 Z=0.75000000 -1: X=0.25000000 Y=0.00400000 Z=0.25000000 -1: X=0.99600000 Y=0.75000000 Z=0.25000000 -1: X=0.75000000 Y=0.25000000 Z=0.99600000 -1: X=0.25000000 Y=0.25000000 Z=0.00400000 Ca NPT= 781 R0=.000050000 RMT= 2.17 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.20680000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.00000000 Y=0.79320000 Z=0.00000000 -2: X=0.00000000 Y=0.20680000 Z=0.00000000 -2: X=0.79320000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.79320000 -2: X=0.00000000 Y=0.00000000 Z=0.20680000 Ca NPT= 781 R0=.000050000 RMT= 2.17 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Be NPT= 781 R0=.000100000 RMT= 1.35 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.13620000 Y=0.13620000 Z=0.13620000 MULT= 4 ISPLIT= 4 -4: X=0.13620000 Y=0.86380000 Z=0.86380000 -4: X=0.86380000 Y=0.86380000 Z=0.13620000 -4: X=0.86380000 Y=0.13620000 Z=0.86380000 Be NPT= 781 R0=.000100000 RMT= 1.35 Z: 4.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.82610000 Y=0.82610000 Z=0.82610000 MULT= 4 ISPLIT= 4 -5: X=0.82610000 Y=0.17390000 Z=0.17390000 -5: X=0.17390000 Y=0.17390000 Z=0.82610000 -5: X=0.17390000 Y=0.82610000 Z=0.17390000 Be NPT= 781 R0=.000100000 RMT= 1.35 Z: 4.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -6: X=0.66320000 Y=0.66320000 Z=0.66320000 MULT= 4 ISPLIT= 4 -6: X=0.66320000 Y=0.33680000 Z=0.33680000 -6: X=0.33680000 Y=0.33680000 Z=0.66320000 -6: X=0.33680000 Y=0.66320000 Z=0.33680000 Be NPT= 781 R0=.000100000 RMT= 1.35 Z: 4.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -7: X=0.34350000 Y=0.34350000 Z=0.34350000 MULT= 4 ISPLIT= 4 -7: X=0.34350000 Y=0.65650000 Z=0.65650000 -7: X=0.65650000 Y=0.65650000 Z=0.34350000 -7: X=0.65650000 Y=0.34350000 Z=0.65650000 Be NPT= 781 R0=.000100000 RMT= 1.35 Z: 4.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -8: X=0.11210000 Y=0.11210000 Z=0.74750000 MULT=12 ISPLIT= 8 -8: X=0.11210000 Y=0.88790000 Z=0.25250000 -8: X=0.74750000 Y=0.11210000 Z=0.11210000 -8: X=0.88790000 Y=0.88790000 Z=0.74750000 -8: X=0.11210000 Y=0.25250000 Z=0.88790000 -8: X=0.88790000 Y=0.11210000 Z=0.25250000 -8: X=0.25250000 Y=0.88790000 Z=0.11210000 -8: X=0.88790000 Y=0.74750000 Z=0.88790000 -8: X=0.74750000 Y=0.88790000 Z=0.88790000 -8: X=0.88790000 Y=0.25250000 Z=0.11210000 -8: X=0.25250000 Y=0.11210000 Z=0.88790000 -8: X=0.11210000 Y=0.74750000 Z=0.11210000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -9: X=0.11430000 Y=0.11430000 Z=0.24820000 MULT=12 ISPLIT= 8 -9: X=0.11430000 Y=0.88570000 Z=0.75180000 -9: X=0.24820000 Y=0.11430000 Z=0.11430000 -9: X=0.88570000 Y=0.88570000 Z=0.24820000 -9: X=0.11430000 Y=0.75180000 Z=0.88570000 -9: X=0.88570000 Y=0.11430000 Z=0.75180000 -9: X=0.75180000 Y=0.88570000 Z=0.11430000 -9: X=0.88570000 Y=0.24820000 Z=0.88570000 -9: X=0.24820000 Y=0.88570000 Z=0.88570000 -9: X=0.88570000 Y=0.75180000 Z=0.11430000 -9: X=0.75180000 Y=0.11430000 Z=0.88570000 -9: X=0.11430000 Y=0.24820000 Z=0.11430000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM 10: X=0.75000000 Y=0.75000000 Z=0.75000000 MULT= 1 ISPLIT= 2 O NPT= 781 R0=.000100000 RMT= 1.57 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 -11: X=0.06860000 Y=0.06860000 Z=0.06860000 MULT= 4 ISPLIT= 4 -11: X=0.06860000 Y=0.93140000 Z=0.93140000 -11: X=0.93140000 Y=0.93140000 Z=0.06860000 -11: X=0.93140000 Y=0.06860000 Z=0.93140000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503