P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 11.943069 11.943069 11.943069 90.000000 90.000000 90.000000 ATOM -1: X=0.37240000 Y=0.37240000 Z=0.37240000 MULT= 4 ISPLIT= 4 -1: X=0.12760000 Y=0.62760000 Z=0.87240000 -1: X=0.87240000 Y=0.12760000 Z=0.62760000 -1: X=0.62760000 Y=0.87240000 Z=0.12760000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.08110000 Y=0.08110000 Z=0.08110000 MULT= 4 ISPLIT= 4 -2: X=0.41890000 Y=0.91890000 Z=0.58110000 -2: X=0.58110000 Y=0.41890000 Z=0.91890000 -2: X=0.91890000 Y=0.58110000 Z=0.41890000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.66550000 Y=0.66550000 Z=0.66550000 MULT= 4 ISPLIT= 4 -3: X=0.83450000 Y=0.33450000 Z=0.16550000 -3: X=0.16550000 Y=0.83450000 Z=0.33450000 -3: X=0.33450000 Y=0.16550000 Z=0.83450000 Si NPT= 781 R0=.000100000 RMT= 1.78 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503