P LATTICE,NONEQUIV.ATOMS 4 218 P-43n MODE OF CALC=RELA unit=bohr 16.899821 16.899821 16.899821 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -1: X=0.50000000 Y=0.25000000 Z=0.00000000 -1: X=0.75000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.75000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.25000000 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 1.67 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.00000000 Y=0.25000000 Z=0.50000000 -2: X=0.75000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.75000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.25000000 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.42 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.17590000 Y=0.17590000 Z=0.17590000 MULT= 8 ISPLIT= 4 -3: X=0.67590000 Y=0.32410000 Z=0.32410000 -3: X=0.17590000 Y=0.82410000 Z=0.82410000 -3: X=0.82410000 Y=0.82410000 Z=0.17590000 -3: X=0.32410000 Y=0.32410000 Z=0.67590000 -3: X=0.32410000 Y=0.67590000 Z=0.32410000 -3: X=0.82410000 Y=0.17590000 Z=0.82410000 -3: X=0.67590000 Y=0.67590000 Z=0.67590000 Na NPT= 781 R0=.000100000 RMT= 2.21 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.13970000 Y=0.15150000 Z=0.43480000 MULT=24 ISPLIT= 8 -4: X=0.65150000 Y=0.36030000 Z=0.06520000 -4: X=0.13970000 Y=0.84850000 Z=0.56520000 -4: X=0.43480000 Y=0.13970000 Z=0.15150000 -4: X=0.86030000 Y=0.84850000 Z=0.43480000 -4: X=0.34850000 Y=0.36030000 Z=0.93480000 -4: X=0.63970000 Y=0.06520000 Z=0.34850000 -4: X=0.34850000 Y=0.63970000 Z=0.06520000 -4: X=0.86030000 Y=0.15150000 Z=0.56520000 -4: X=0.56520000 Y=0.86030000 Z=0.15150000 -4: X=0.65150000 Y=0.63970000 Z=0.93480000 -4: X=0.36030000 Y=0.93480000 Z=0.34850000 -4: X=0.43480000 Y=0.86030000 Z=0.84850000 -4: X=0.36030000 Y=0.06520000 Z=0.65150000 -4: X=0.56520000 Y=0.13970000 Z=0.84850000 -4: X=0.63970000 Y=0.93480000 Z=0.65150000 -4: X=0.06520000 Y=0.65150000 Z=0.36030000 -4: X=0.15150000 Y=0.43480000 Z=0.13970000 -4: X=0.93480000 Y=0.34850000 Z=0.36030000 -4: X=0.84850000 Y=0.56520000 Z=0.13970000 -4: X=0.06520000 Y=0.34850000 Z=0.63970000 -4: X=0.84850000 Y=0.43480000 Z=0.86030000 -4: X=0.93480000 Y=0.65150000 Z=0.63970000 -4: X=0.15150000 Y=0.56520000 Z=0.86030000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000