P LATTICE,NONEQUIV.ATOMS 4 133 P42/nbc MODE OF CALC=RELA unit=bohr 19.188657 19.188657 9.476410 90.000000 90.000000 90.000000 ATOM -1: X=0.15760000 Y=0.15760000 Z=0.25000000 MULT= 8 ISPLIT= 8 -1: X=0.84240000 Y=0.84240000 Z=0.75000000 -1: X=0.34240000 Y=0.15760000 Z=0.75000000 -1: X=0.65760000 Y=0.84240000 Z=0.25000000 -1: X=0.84240000 Y=0.65760000 Z=0.25000000 -1: X=0.15760000 Y=0.34240000 Z=0.75000000 -1: X=0.34240000 Y=0.34240000 Z=0.25000000 -1: X=0.65760000 Y=0.65760000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.54900000 Y=0.54900000 Z=0.25000000 MULT= 8 ISPLIT= 8 -2: X=0.45100000 Y=0.45100000 Z=0.75000000 -2: X=0.95100000 Y=0.54900000 Z=0.75000000 -2: X=0.04900000 Y=0.45100000 Z=0.25000000 -2: X=0.45100000 Y=0.04900000 Z=0.25000000 -2: X=0.54900000 Y=0.95100000 Z=0.75000000 -2: X=0.95100000 Y=0.95100000 Z=0.25000000 -2: X=0.04900000 Y=0.04900000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.60480000 Y=0.25000000 Z=0.50000000 MULT= 8 ISPLIT= 8 -3: X=0.39520000 Y=0.75000000 Z=0.50000000 -3: X=0.25000000 Y=0.60480000 Z=0.00000000 -3: X=0.75000000 Y=0.39520000 Z=0.00000000 -3: X=0.89520000 Y=0.25000000 Z=0.50000000 -3: X=0.10480000 Y=0.75000000 Z=0.50000000 -3: X=0.25000000 Y=0.89520000 Z=0.00000000 -3: X=0.75000000 Y=0.10480000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.54400000 Y=0.25000000 Z=0.00000000 MULT= 8 ISPLIT= 8 -4: X=0.45600000 Y=0.75000000 Z=0.00000000 -4: X=0.25000000 Y=0.54400000 Z=0.50000000 -4: X=0.75000000 Y=0.45600000 Z=0.50000000 -4: X=0.95600000 Y=0.25000000 Z=0.00000000 -4: X=0.04400000 Y=0.75000000 Z=0.00000000 -4: X=0.25000000 Y=0.95600000 Z=0.50000000 -4: X=0.75000000 Y=0.04400000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.00000 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000