P LATTICE,NONEQUIV.ATOMS 5 50 Pban MODE OF CALC=RELA unit=bohr 17.212004 18.015704 6.927925 90.000000 90.000000 90.000000 ATOM -1: X=0.11481000 Y=0.25000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.88519000 Y=0.75000000 Z=0.50000000 -1: X=0.61481000 Y=0.75000000 Z=0.50000000 -1: X=0.38519000 Y=0.25000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.09035000 Y=0.13356000 Z=0.16339000 MULT= 8 ISPLIT= 8 -2: X=0.90965000 Y=0.86644000 Z=0.83661000 -2: X=0.59035000 Y=0.63356000 Z=0.83661000 -2: X=0.40965000 Y=0.36644000 Z=0.16339000 -2: X=0.90965000 Y=0.63356000 Z=0.16339000 -2: X=0.09035000 Y=0.36644000 Z=0.83661000 -2: X=0.40965000 Y=0.13356000 Z=0.83661000 -2: X=0.59035000 Y=0.86644000 Z=0.16339000 Si NPT= 781 R0=.000100000 RMT= 1.39 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 -3: X=0.51690000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.48310000 Y=0.75000000 Z=0.00000000 -3: X=0.01690000 Y=0.75000000 Z=0.00000000 -3: X=0.98310000 Y=0.25000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.09640000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.90360000 Z=0.00000000 -4: X=0.75000000 Y=0.59640000 Z=0.00000000 -4: X=0.25000000 Y=0.40360000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.50000000 Y=0.50000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.00000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000