F LATTICE,NONEQUIV.ATOMS 17 216 F-43m MODE OF CALC=RELA unit=bohr 37.495946 37.495946 37.495946 90.000000 90.000000 90.000000 ATOM -1: X=0.15897000 Y=0.15897000 Z=0.15897000 MULT= 4 ISPLIT= 4 -1: X=0.15897000 Y=0.84103000 Z=0.84103000 -1: X=0.84103000 Y=0.84103000 Z=0.15897000 -1: X=0.84103000 Y=0.15897000 Z=0.84103000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.91638000 Y=0.91638000 Z=0.91638000 MULT= 4 ISPLIT= 4 -2: X=0.91638000 Y=0.08362000 Z=0.08362000 -2: X=0.08362000 Y=0.08362000 Z=0.91638000 -2: X=0.08362000 Y=0.91638000 Z=0.08362000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.57081000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.25000000 Y=0.42919000 Z=0.75000000 -3: X=0.25000000 Y=0.57081000 Z=0.25000000 -3: X=0.42919000 Y=0.75000000 Z=0.25000000 -3: X=0.75000000 Y=0.25000000 Z=0.42919000 -3: X=0.25000000 Y=0.25000000 Z=0.57081000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -4: X=0.32006000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.00000000 Y=0.67994000 Z=0.00000000 -4: X=0.00000000 Y=0.32006000 Z=0.00000000 -4: X=0.67994000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.67994000 -4: X=0.00000000 Y=0.00000000 Z=0.32006000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -5: X=0.30340000 Y=0.30340000 Z=0.30340000 MULT= 4 ISPLIT= 4 -5: X=0.30340000 Y=0.69660000 Z=0.69660000 -5: X=0.69660000 Y=0.69660000 Z=0.30340000 -5: X=0.69660000 Y=0.30340000 Z=0.69660000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -6: X=0.41510000 Y=0.41510000 Z=0.41510000 MULT= 4 ISPLIT= 4 -6: X=0.41510000 Y=0.58490000 Z=0.58490000 -6: X=0.58490000 Y=0.58490000 Z=0.41510000 -6: X=0.58490000 Y=0.41510000 Z=0.58490000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -7: X=0.55590000 Y=0.55590000 Z=0.55590000 MULT= 4 ISPLIT= 4 -7: X=0.55590000 Y=0.44410000 Z=0.44410000 -7: X=0.44410000 Y=0.44410000 Z=0.55590000 -7: X=0.44410000 Y=0.55590000 Z=0.44410000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -8: X=0.68310000 Y=0.68310000 Z=0.68310000 MULT= 4 ISPLIT= 4 -8: X=0.68310000 Y=0.31690000 Z=0.31690000 -8: X=0.31690000 Y=0.31690000 Z=0.68310000 -8: X=0.31690000 Y=0.68310000 Z=0.31690000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -9: X=0.83050000 Y=0.83050000 Z=0.83050000 MULT= 4 ISPLIT= 4 -9: X=0.83050000 Y=0.16950000 Z=0.16950000 -9: X=0.16950000 Y=0.16950000 Z=0.83050000 -9: X=0.16950000 Y=0.83050000 Z=0.16950000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -10: X=0.07470000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -10: X=0.25000000 Y=0.92530000 Z=0.75000000 -10: X=0.25000000 Y=0.07470000 Z=0.25000000 -10: X=0.92530000 Y=0.75000000 Z=0.25000000 -10: X=0.75000000 Y=0.25000000 Z=0.92530000 -10: X=0.25000000 Y=0.25000000 Z=0.07470000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -11: X=0.17320000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -11: X=0.00000000 Y=0.82680000 Z=0.00000000 -11: X=0.00000000 Y=0.17320000 Z=0.00000000 -11: X=0.82680000 Y=0.00000000 Z=0.00000000 -11: X=0.00000000 Y=0.00000000 Z=0.82680000 -11: X=0.00000000 Y=0.00000000 Z=0.17320000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -12: X=0.09430000 Y=0.09430000 Z=0.26780000 MULT=12 ISPLIT= 8 -12: X=0.09430000 Y=0.90570000 Z=0.73220000 -12: X=0.26780000 Y=0.09430000 Z=0.09430000 -12: X=0.90570000 Y=0.90570000 Z=0.26780000 -12: X=0.09430000 Y=0.73220000 Z=0.90570000 -12: X=0.90570000 Y=0.09430000 Z=0.73220000 -12: X=0.73220000 Y=0.90570000 Z=0.09430000 -12: X=0.90570000 Y=0.26780000 Z=0.90570000 -12: X=0.26780000 Y=0.90570000 Z=0.90570000 -12: X=0.90570000 Y=0.73220000 Z=0.09430000 -12: X=0.73220000 Y=0.09430000 Z=0.90570000 -12: X=0.09430000 Y=0.26780000 Z=0.09430000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -13: X=0.09140000 Y=0.09140000 Z=0.76220000 MULT=12 ISPLIT= 8 -13: X=0.09140000 Y=0.90860000 Z=0.23780000 -13: X=0.76220000 Y=0.09140000 Z=0.09140000 -13: X=0.90860000 Y=0.90860000 Z=0.76220000 -13: X=0.09140000 Y=0.23780000 Z=0.90860000 -13: X=0.90860000 Y=0.09140000 Z=0.23780000 -13: X=0.23780000 Y=0.90860000 Z=0.09140000 -13: X=0.90860000 Y=0.76220000 Z=0.90860000 -13: X=0.76220000 Y=0.90860000 Z=0.90860000 -13: X=0.90860000 Y=0.23780000 Z=0.09140000 -13: X=0.23780000 Y=0.09140000 Z=0.90860000 -13: X=0.09140000 Y=0.76220000 Z=0.09140000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -14: X=0.15520000 Y=0.15520000 Z=0.52040000 MULT=12 ISPLIT= 8 -14: X=0.15520000 Y=0.84480000 Z=0.47960000 -14: X=0.52040000 Y=0.15520000 Z=0.15520000 -14: X=0.84480000 Y=0.84480000 Z=0.52040000 -14: X=0.15520000 Y=0.47960000 Z=0.84480000 -14: X=0.84480000 Y=0.15520000 Z=0.47960000 -14: X=0.47960000 Y=0.84480000 Z=0.15520000 -14: X=0.84480000 Y=0.52040000 Z=0.84480000 -14: X=0.52040000 Y=0.84480000 Z=0.84480000 -14: X=0.84480000 Y=0.47960000 Z=0.15520000 -14: X=0.47960000 Y=0.15520000 Z=0.84480000 -14: X=0.15520000 Y=0.52040000 Z=0.15520000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -15: X=0.16270000 Y=0.16270000 Z=0.00750000 MULT=12 ISPLIT= 8 -15: X=0.16270000 Y=0.83730000 Z=0.99250000 -15: X=0.00750000 Y=0.16270000 Z=0.16270000 -15: X=0.83730000 Y=0.83730000 Z=0.00750000 -15: X=0.16270000 Y=0.99250000 Z=0.83730000 -15: X=0.83730000 Y=0.16270000 Z=0.99250000 -15: X=0.99250000 Y=0.83730000 Z=0.16270000 -15: X=0.83730000 Y=0.00750000 Z=0.83730000 -15: X=0.00750000 Y=0.83730000 Z=0.83730000 -15: X=0.83730000 Y=0.99250000 Z=0.16270000 -15: X=0.99250000 Y=0.16270000 Z=0.83730000 -15: X=0.16270000 Y=0.00750000 Z=0.16270000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM 16: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.07380000 Y=0.07380000 Z=0.07380000 MULT= 4 ISPLIT= 4 -17: X=0.07380000 Y=0.92620000 Z=0.92620000 -17: X=0.92620000 Y=0.92620000 Z=0.07380000 -17: X=0.92620000 Y=0.07380000 Z=0.92620000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503