P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.612128 23.612128 23.612128 90.000000 90.000000 90.000000 ATOM -1: X=0.18780000 Y=0.45557000 Z=0.27351000 MULT=24 ISPLIT= 8 -1: X=0.81220000 Y=0.54443000 Z=0.72649000 -1: X=0.31220000 Y=0.54443000 Z=0.77351000 -1: X=0.68780000 Y=0.45557000 Z=0.22649000 -1: X=0.68780000 Y=0.04443000 Z=0.72649000 -1: X=0.31220000 Y=0.95557000 Z=0.27351000 -1: X=0.27351000 Y=0.18780000 Z=0.45557000 -1: X=0.72649000 Y=0.81220000 Z=0.54443000 -1: X=0.81220000 Y=0.95557000 Z=0.22649000 -1: X=0.18780000 Y=0.04443000 Z=0.77351000 -1: X=0.22649000 Y=0.81220000 Z=0.95557000 -1: X=0.77351000 Y=0.18780000 Z=0.04443000 -1: X=0.77351000 Y=0.31220000 Z=0.54443000 -1: X=0.22649000 Y=0.68780000 Z=0.45557000 -1: X=0.72649000 Y=0.68780000 Z=0.04443000 -1: X=0.27351000 Y=0.31220000 Z=0.95557000 -1: X=0.45557000 Y=0.27351000 Z=0.18780000 -1: X=0.54443000 Y=0.72649000 Z=0.81220000 -1: X=0.04443000 Y=0.72649000 Z=0.68780000 -1: X=0.95557000 Y=0.27351000 Z=0.31220000 -1: X=0.95557000 Y=0.22649000 Z=0.81220000 -1: X=0.04443000 Y=0.77351000 Z=0.18780000 -1: X=0.54443000 Y=0.77351000 Z=0.31220000 -1: X=0.45557000 Y=0.22649000 Z=0.68780000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.19608000 Y=0.19608000 Z=0.19608000 MULT= 8 ISPLIT= 4 -3: X=0.80392000 Y=0.80392000 Z=0.80392000 -3: X=0.30392000 Y=0.80392000 Z=0.69608000 -3: X=0.69608000 Y=0.19608000 Z=0.30392000 -3: X=0.69608000 Y=0.30392000 Z=0.80392000 -3: X=0.30392000 Y=0.69608000 Z=0.19608000 -3: X=0.80392000 Y=0.69608000 Z=0.30392000 -3: X=0.19608000 Y=0.30392000 Z=0.69608000 Si NPT= 781 R0=.000100000 RMT= 2.24 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.05331000 Y=0.19889000 Z=0.06896000 MULT=24 ISPLIT= 8 -4: X=0.94669000 Y=0.80111000 Z=0.93104000 -4: X=0.44669000 Y=0.80111000 Z=0.56896000 -4: X=0.55331000 Y=0.19889000 Z=0.43104000 -4: X=0.55331000 Y=0.30111000 Z=0.93104000 -4: X=0.44669000 Y=0.69889000 Z=0.06896000 -4: X=0.06896000 Y=0.05331000 Z=0.19889000 -4: X=0.93104000 Y=0.94669000 Z=0.80111000 -4: X=0.94669000 Y=0.69889000 Z=0.43104000 -4: X=0.05331000 Y=0.30111000 Z=0.56896000 -4: X=0.43104000 Y=0.94669000 Z=0.69889000 -4: X=0.56896000 Y=0.05331000 Z=0.30111000 -4: X=0.56896000 Y=0.44669000 Z=0.80111000 -4: X=0.43104000 Y=0.55331000 Z=0.19889000 -4: X=0.93104000 Y=0.55331000 Z=0.30111000 -4: X=0.06896000 Y=0.44669000 Z=0.69889000 -4: X=0.19889000 Y=0.06896000 Z=0.05331000 -4: X=0.80111000 Y=0.93104000 Z=0.94669000 -4: X=0.30111000 Y=0.93104000 Z=0.55331000 -4: X=0.69889000 Y=0.06896000 Z=0.44669000 -4: X=0.69889000 Y=0.43104000 Z=0.94669000 -4: X=0.30111000 Y=0.56896000 Z=0.05331000 -4: X=0.80111000 Y=0.56896000 Z=0.44669000 -4: X=0.19889000 Y=0.43104000 Z=0.55331000 Si NPT= 781 R0=.000100000 RMT= 2.24 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 -5: X=0.50000000 Y=0.50000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.48 Z: 3.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503