H LATTICE,NONEQUIV.ATOMS 3 187 P-6m2 MODE OF CALC=RELA unit=bohr 6.254994 6.254994 16.497309 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 1 ISPLIT= 4 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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=0.31000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.69000000 S NPT= 781 R0=.000100000 RMT= 2.14 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000