P LATTICE,NONEQUIV.ATOMS 4 47 Pmmm MODE OF CALC=RELA unit=bohr 6.066021 6.177515 13.638154 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ta NPT= 781 R0=.000005000 RMT= 2.00 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 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ta NPT= 781 R0=.000005000 RMT= 2.00 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=0.00000000 Y=0.00000000 Z=0.27500000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.72500000 Ta NPT= 781 R0=.000005000 RMT= 2.00 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.72 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000