B LATTICE,NONEQUIV.ATOMS 4 139 I4/mmm MODE OF CALC=RELA unit=bohr 13.849803 13.849803 8.042674 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.25000000 -1: X=0.75000000 Y=0.75000000 Z=0.25000000 -1: X=0.25000000 Y=0.75000000 Z=0.25000000 Be NPT= 781 R0=.000100000 RMT= 2.00 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.35050000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.64950000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.35050000 Z=0.00000000 -2: X=0.00000000 Y=0.64950000 Z=0.00000000 Be NPT= 781 R0=.000100000 RMT= 2.00 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.28950000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.71050000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.28950000 Z=0.00000000 -3: X=0.50000000 Y=0.71050000 Z=0.00000000 Be NPT= 781 R0=.000100000 RMT= 2.00 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 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