P LATTICE,NONEQUIV.ATOMS 5 224 Pn-3m MODE OF CALC=RELA unit=bohr 23.015353 23.015353 23.015353 90.000000 90.000000 90.000000 ATOM -1: X=0.06278000 Y=0.23254000 Z=0.59699000 MULT=48 ISPLIT= 8 -1: X=0.93722000 Y=0.76746000 Z=0.40301000 -1: X=0.76746000 Y=0.56278000 Z=0.09699000 -1: X=0.23254000 Y=0.43722000 Z=0.90301000 -1: X=0.06278000 Y=0.26746000 Z=0.90301000 -1: X=0.93722000 Y=0.73254000 Z=0.09699000 -1: X=0.59699000 Y=0.06278000 Z=0.23254000 -1: X=0.40301000 Y=0.93722000 Z=0.76746000 -1: X=0.43722000 Y=0.26746000 Z=0.59699000 -1: X=0.56278000 Y=0.73254000 Z=0.40301000 -1: X=0.73254000 Y=0.56278000 Z=0.40301000 -1: X=0.26746000 Y=0.43722000 Z=0.59699000 -1: X=0.93722000 Y=0.09699000 Z=0.73254000 -1: X=0.06278000 Y=0.90301000 Z=0.26746000 -1: X=0.73254000 Y=0.93722000 Z=0.09699000 -1: X=0.26746000 Y=0.06278000 Z=0.90301000 -1: X=0.43722000 Y=0.23254000 Z=0.90301000 -1: X=0.56278000 Y=0.76746000 Z=0.09699000 -1: X=0.90301000 Y=0.43722000 Z=0.23254000 -1: X=0.09699000 Y=0.56278000 Z=0.76746000 -1: X=0.76746000 Y=0.93722000 Z=0.40301000 -1: X=0.23254000 Y=0.06278000 Z=0.59699000 -1: X=0.56278000 Y=0.40301000 Z=0.73254000 -1: X=0.43722000 Y=0.59699000 Z=0.26746000 -1: X=0.59699000 Y=0.43722000 Z=0.26746000 -1: X=0.40301000 Y=0.56278000 Z=0.73254000 -1: X=0.56278000 Y=0.09699000 Z=0.76746000 -1: X=0.43722000 Y=0.90301000 Z=0.23254000 -1: X=0.90301000 Y=0.06278000 Z=0.26746000 -1: X=0.09699000 Y=0.93722000 Z=0.73254000 -1: X=0.93722000 Y=0.40301000 Z=0.76746000 -1: X=0.06278000 Y=0.59699000 Z=0.23254000 -1: X=0.09699000 Y=0.76746000 Z=0.56278000 -1: X=0.90301000 Y=0.23254000 Z=0.43722000 -1: X=0.23254000 Y=0.59699000 Z=0.06278000 -1: X=0.76746000 Y=0.40301000 Z=0.93722000 -1: X=0.40301000 Y=0.73254000 Z=0.56278000 -1: X=0.59699000 Y=0.26746000 Z=0.43722000 -1: X=0.26746000 Y=0.90301000 Z=0.06278000 -1: X=0.73254000 Y=0.09699000 Z=0.93722000 -1: X=0.09699000 Y=0.73254000 Z=0.93722000 -1: X=0.90301000 Y=0.26746000 Z=0.06278000 -1: X=0.26746000 Y=0.59699000 Z=0.43722000 -1: X=0.73254000 Y=0.40301000 Z=0.56278000 -1: X=0.40301000 Y=0.76746000 Z=0.93722000 -1: X=0.59699000 Y=0.23254000 Z=0.06278000 -1: X=0.23254000 Y=0.90301000 Z=0.43722000 -1: X=0.76746000 Y=0.09699000 Z=0.56278000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -2: X=0.50000000 Y=0.37784000 Z=0.62216000 MULT=24 ISPLIT= 8 -2: X=0.50000000 Y=0.62216000 Z=0.37784000 -2: X=0.62216000 Y=0.00000000 Z=0.12216000 -2: X=0.37784000 Y=0.00000000 Z=0.87784000 -2: X=0.50000000 Y=0.12216000 Z=0.87784000 -2: X=0.50000000 Y=0.87784000 Z=0.12216000 -2: X=0.62216000 Y=0.50000000 Z=0.37784000 -2: X=0.37784000 Y=0.50000000 Z=0.62216000 -2: X=0.00000000 Y=0.12216000 Z=0.62216000 -2: X=0.00000000 Y=0.87784000 Z=0.37784000 -2: X=0.87784000 Y=0.00000000 Z=0.37784000 -2: X=0.12216000 Y=0.00000000 Z=0.62216000 -2: X=0.87784000 Y=0.50000000 Z=0.12216000 -2: X=0.12216000 Y=0.50000000 Z=0.87784000 -2: X=0.00000000 Y=0.37784000 Z=0.87784000 -2: X=0.00000000 Y=0.62216000 Z=0.12216000 -2: X=0.12216000 Y=0.62216000 Z=0.00000000 -2: X=0.87784000 Y=0.37784000 Z=0.00000000 -2: X=0.37784000 Y=0.62216000 Z=0.50000000 -2: X=0.62216000 Y=0.37784000 Z=0.50000000 -2: X=0.37784000 Y=0.87784000 Z=0.00000000 -2: X=0.62216000 Y=0.12216000 Z=0.00000000 -2: X=0.12216000 Y=0.87784000 Z=0.50000000 -2: X=0.87784000 Y=0.12216000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 ATOM -3: X=0.02990000 Y=0.02990000 Z=0.23528000 MULT=24 ISPLIT= 8 -3: X=0.97010000 Y=0.97010000 Z=0.76472000 -3: X=0.97010000 Y=0.52990000 Z=0.73528000 -3: X=0.02990000 Y=0.47010000 Z=0.26472000 -3: X=0.23528000 Y=0.02990000 Z=0.02990000 -3: X=0.76472000 Y=0.97010000 Z=0.97010000 -3: X=0.47010000 Y=0.47010000 Z=0.23528000 -3: X=0.52990000 Y=0.52990000 Z=0.76472000 -3: X=0.97010000 Y=0.73528000 Z=0.52990000 -3: X=0.02990000 Y=0.26472000 Z=0.47010000 -3: X=0.52990000 Y=0.97010000 Z=0.73528000 -3: X=0.47010000 Y=0.02990000 Z=0.26472000 -3: X=0.26472000 Y=0.47010000 Z=0.02990000 -3: X=0.73528000 Y=0.52990000 Z=0.97010000 -3: X=0.52990000 Y=0.76472000 Z=0.52990000 -3: X=0.47010000 Y=0.23528000 Z=0.47010000 -3: X=0.23528000 Y=0.47010000 Z=0.47010000 -3: X=0.76472000 Y=0.52990000 Z=0.52990000 -3: X=0.52990000 Y=0.73528000 Z=0.97010000 -3: X=0.47010000 Y=0.26472000 Z=0.02990000 -3: X=0.26472000 Y=0.02990000 Z=0.47010000 -3: X=0.73528000 Y=0.97010000 Z=0.52990000 -3: X=0.97010000 Y=0.76472000 Z=0.97010000 -3: X=0.02990000 Y=0.23528000 Z=0.02990000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.17472000 Z=0.67472000 MULT=24 ISPLIT= 8 -4: X=0.50000000 Y=0.82528000 Z=0.32528000 -4: X=0.82528000 Y=0.00000000 Z=0.17472000 -4: X=0.17472000 Y=0.00000000 Z=0.82528000 -4: X=0.50000000 Y=0.32528000 Z=0.82528000 -4: X=0.50000000 Y=0.67472000 Z=0.17472000 -4: X=0.67472000 Y=0.50000000 Z=0.17472000 -4: X=0.32528000 Y=0.50000000 Z=0.82528000 -4: X=0.00000000 Y=0.32528000 Z=0.67472000 -4: X=0.00000000 Y=0.67472000 Z=0.32528000 -4: X=0.67472000 Y=0.00000000 Z=0.32528000 -4: X=0.32528000 Y=0.00000000 Z=0.67472000 -4: X=0.00000000 Y=0.17472000 Z=0.82528000 -4: X=0.00000000 Y=0.82528000 Z=0.17472000 -4: X=0.82528000 Y=0.50000000 Z=0.32528000 -4: X=0.17472000 Y=0.50000000 Z=0.67472000 -4: X=0.17472000 Y=0.82528000 Z=0.00000000 -4: X=0.82528000 Y=0.17472000 Z=0.00000000 -4: X=0.17472000 Y=0.67472000 Z=0.50000000 -4: X=0.82528000 Y=0.32528000 Z=0.50000000 -4: X=0.32528000 Y=0.67472000 Z=0.00000000 -4: X=0.67472000 Y=0.32528000 Z=0.00000000 -4: X=0.32528000 Y=0.82528000 Z=0.50000000 -4: X=0.67472000 Y=0.17472000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -5: X=0.19468000 Y=0.19468000 Z=0.60903000 MULT=24 ISPLIT= 8 -5: X=0.80532000 Y=0.80532000 Z=0.39097000 -5: X=0.80532000 Y=0.69468000 Z=0.10903000 -5: X=0.19468000 Y=0.30532000 Z=0.89097000 -5: X=0.60903000 Y=0.19468000 Z=0.19468000 -5: X=0.39097000 Y=0.80532000 Z=0.80532000 -5: X=0.30532000 Y=0.30532000 Z=0.60903000 -5: X=0.69468000 Y=0.69468000 Z=0.39097000 -5: X=0.80532000 Y=0.10903000 Z=0.69468000 -5: X=0.19468000 Y=0.89097000 Z=0.30532000 -5: X=0.69468000 Y=0.80532000 Z=0.10903000 -5: X=0.30532000 Y=0.19468000 Z=0.89097000 -5: X=0.89097000 Y=0.30532000 Z=0.19468000 -5: X=0.10903000 Y=0.69468000 Z=0.80532000 -5: X=0.69468000 Y=0.39097000 Z=0.69468000 -5: X=0.30532000 Y=0.60903000 Z=0.30532000 -5: X=0.60903000 Y=0.30532000 Z=0.30532000 -5: X=0.39097000 Y=0.69468000 Z=0.69468000 -5: X=0.69468000 Y=0.10903000 Z=0.80532000 -5: X=0.30532000 Y=0.89097000 Z=0.19468000 -5: X=0.89097000 Y=0.19468000 Z=0.30532000 -5: X=0.10903000 Y=0.80532000 Z=0.69468000 -5: X=0.80532000 Y=0.39097000 Z=0.80532000 -5: X=0.19468000 Y=0.60903000 Z=0.19468000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000