P LATTICE,NONEQUIV.ATOMS 4 86 P42/n MODE OF CALC=RELA unit=bohr 19.244971 19.244971 9.794451 90.000000 90.000000 90.000000 ATOM -1: X=0.04100000 Y=0.23100000 Z=0.51300000 MULT= 8 ISPLIT= 8 -1: X=0.95900000 Y=0.76900000 Z=0.48700000 -1: X=0.76900000 Y=0.54100000 Z=0.01300000 -1: X=0.23100000 Y=0.45900000 Z=0.98700000 -1: X=0.45900000 Y=0.26900000 Z=0.51300000 -1: X=0.54100000 Y=0.73100000 Z=0.48700000 -1: X=0.73100000 Y=0.95900000 Z=0.01300000 -1: X=0.26900000 Y=0.04100000 Z=0.98700000 Si NPT= 781 R0=.000100000 RMT= 2.04 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=0.53700000 Y=0.06000000 Z=0.26300000 MULT= 8 ISPLIT= 8 -2: X=0.46300000 Y=0.94000000 Z=0.73700000 -2: X=0.94000000 Y=0.03700000 Z=0.76300000 -2: X=0.06000000 Y=0.96300000 Z=0.23700000 -2: X=0.96300000 Y=0.44000000 Z=0.26300000 -2: X=0.03700000 Y=0.56000000 Z=0.73700000 -2: X=0.56000000 Y=0.46300000 Z=0.76300000 -2: X=0.44000000 Y=0.53700000 Z=0.23700000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.14800000 Y=0.66500000 Z=0.21900000 MULT= 8 ISPLIT= 8 -3: X=0.85200000 Y=0.33500000 Z=0.78100000 -3: X=0.33500000 Y=0.64800000 Z=0.71900000 -3: X=0.66500000 Y=0.35200000 Z=0.28100000 -3: X=0.35200000 Y=0.83500000 Z=0.21900000 -3: X=0.64800000 Y=0.16500000 Z=0.78100000 -3: X=0.16500000 Y=0.85200000 Z=0.71900000 -3: X=0.83500000 Y=0.14800000 Z=0.28100000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10500000 Y=0.23100000 Z=0.02900000 MULT= 8 ISPLIT= 8 -4: X=0.89500000 Y=0.76900000 Z=0.97100000 -4: X=0.76900000 Y=0.60500000 Z=0.52900000 -4: X=0.23100000 Y=0.39500000 Z=0.47100000 -4: X=0.39500000 Y=0.26900000 Z=0.02900000 -4: X=0.60500000 Y=0.73100000 Z=0.97100000 -4: X=0.73100000 Y=0.89500000 Z=0.52900000 -4: X=0.26900000 Y=0.10500000 Z=0.47100000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000