F LATTICE,NONEQUIV.ATOMS 14 216 F-43m MODE OF CALC=RELA unit=bohr 28.134621 28.134621 28.134621 90.000000 90.000000 90.000000 ATOM -1: X=0.20800000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -1: X=0.00000000 Y=0.79200000 Z=0.00000000 -1: X=0.00000000 Y=0.20800000 Z=0.00000000 -1: X=0.79200000 Y=0.00000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.79200000 -1: X=0.00000000 Y=0.00000000 Z=0.20800000 Ca NPT= 781 R0=.000050000 RMT= 2.20 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=0.50090000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.25000000 Y=0.49910000 Z=0.75000000 -2: X=0.25000000 Y=0.50090000 Z=0.25000000 -2: X=0.49910000 Y=0.75000000 Z=0.25000000 -2: X=0.75000000 Y=0.25000000 Z=0.49910000 -2: X=0.25000000 Y=0.25000000 Z=0.50090000 Ca NPT= 781 R0=.000050000 RMT= 2.20 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=0.42010000 Y=0.42010000 Z=0.42010000 MULT= 4 ISPLIT= 4 -3: X=0.42010000 Y=0.57990000 Z=0.57990000 -3: X=0.57990000 Y=0.57990000 Z=0.42010000 -3: X=0.57990000 Y=0.42010000 Z=0.57990000 Ca NPT= 781 R0=.000050000 RMT= 2.20 Z: 20.00000 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= 1 ISPLIT= 2 Si NPT= 781 R0=.000100000 RMT= 1.47 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 -5: X=0.13430000 Y=0.13430000 Z=0.13430000 MULT= 4 ISPLIT= 4 -5: X=0.13430000 Y=0.86570000 Z=0.86570000 -5: X=0.86570000 Y=0.86570000 Z=0.13430000 -5: X=0.86570000 Y=0.13430000 Z=0.86570000 Si NPT= 781 R0=.000100000 RMT= 1.47 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 -6: X=0.31940000 Y=0.31940000 Z=0.31940000 MULT= 4 ISPLIT= 4 -6: X=0.31940000 Y=0.68060000 Z=0.68060000 -6: X=0.68060000 Y=0.68060000 Z=0.31940000 -6: X=0.68060000 Y=0.31940000 Z=0.68060000 Si NPT= 781 R0=.000100000 RMT= 1.47 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 -7: X=0.63720000 Y=0.63720000 Z=0.63720000 MULT= 4 ISPLIT= 4 -7: X=0.63720000 Y=0.36280000 Z=0.36280000 -7: X=0.36280000 Y=0.36280000 Z=0.63720000 -7: X=0.36280000 Y=0.63720000 Z=0.36280000 Si NPT= 781 R0=.000100000 RMT= 1.47 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 -8: X=0.82310000 Y=0.82310000 Z=0.82310000 MULT= 4 ISPLIT= 4 -8: X=0.82310000 Y=0.17690000 Z=0.17690000 -8: X=0.17690000 Y=0.17690000 Z=0.82310000 -8: X=0.17690000 Y=0.82310000 Z=0.17690000 Si NPT= 781 R0=.000100000 RMT= 1.47 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 -9: X=0.06810000 Y=0.06810000 Z=0.06810000 MULT= 4 ISPLIT= 4 -9: X=0.06810000 Y=0.93190000 Z=0.93190000 -9: X=0.93190000 Y=0.93190000 Z=0.06810000 -9: X=0.93190000 Y=0.06810000 Z=0.93190000 N NPT= 781 R0=.000100000 RMT= 1.62 Z: 7.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -10: X=0.11390000 Y=0.11390000 Z=0.24680000 MULT=12 ISPLIT= 8 -10: X=0.11390000 Y=0.88610000 Z=0.75320000 -10: X=0.24680000 Y=0.11390000 Z=0.11390000 -10: X=0.88610000 Y=0.88610000 Z=0.24680000 -10: X=0.11390000 Y=0.75320000 Z=0.88610000 -10: X=0.88610000 Y=0.11390000 Z=0.75320000 -10: X=0.75320000 Y=0.88610000 Z=0.11390000 -10: X=0.88610000 Y=0.24680000 Z=0.88610000 -10: X=0.24680000 Y=0.88610000 Z=0.88610000 -10: X=0.88610000 Y=0.75320000 Z=0.11390000 -10: X=0.75320000 Y=0.11390000 Z=0.88610000 -10: X=0.11390000 Y=0.24680000 Z=0.11390000 N NPT= 781 R0=.000100000 RMT= 1.62 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM 11: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 N NPT= 781 R0=.000100000 RMT= 1.62 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 12: X=0.75000000 Y=0.75000000 Z=0.75000000 MULT= 1 ISPLIT= 2 N NPT= 781 R0=.000100000 RMT= 1.62 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.11460000 Y=0.11460000 Z=0.74790000 MULT=12 ISPLIT= 8 -13: X=0.11460000 Y=0.88540000 Z=0.25210000 -13: X=0.74790000 Y=0.11460000 Z=0.11460000 -13: X=0.88540000 Y=0.88540000 Z=0.74790000 -13: X=0.11460000 Y=0.25210000 Z=0.88540000 -13: X=0.88540000 Y=0.11460000 Z=0.25210000 -13: X=0.25210000 Y=0.88540000 Z=0.11460000 -13: X=0.88540000 Y=0.74790000 Z=0.88540000 -13: X=0.74790000 Y=0.88540000 Z=0.88540000 -13: X=0.88540000 Y=0.25210000 Z=0.11460000 -13: X=0.25210000 Y=0.11460000 Z=0.88540000 -13: X=0.11460000 Y=0.74790000 Z=0.11460000 N NPT= 781 R0=.000100000 RMT= 1.62 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -14: X=0.57330000 Y=0.57330000 Z=0.57330000 MULT= 4 ISPLIT= 4 -14: X=0.57330000 Y=0.42670000 Z=0.42670000 -14: X=0.42670000 Y=0.42670000 Z=0.57330000 -14: X=0.42670000 Y=0.57330000 Z=0.42670000 N NPT= 781 R0=.000100000 RMT= 1.62 Z: 7.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503