H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 16.572898 16.572898 10.110035 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 2.34 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.34 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.79500000 Y=0.59000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.20500000 Y=0.41000000 Z=0.75000000 -3: X=0.20500000 Y=0.79500000 Z=0.75000000 -3: X=0.79500000 Y=0.20500000 Z=0.25000000 -3: X=0.59000000 Y=0.79500000 Z=0.75000000 -3: X=0.41000000 Y=0.20500000 Z=0.25000000 Ga NPT= 781 R0=.000050000 RMT= 2.34 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 2.46 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.16500000 Y=0.33000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.83500000 Y=0.67000000 Z=0.75000000 -5: X=0.83500000 Y=0.16500000 Z=0.75000000 -5: X=0.16500000 Y=0.83500000 Z=0.25000000 -5: X=0.33000000 Y=0.16500000 Z=0.75000000 -5: X=0.67000000 Y=0.83500000 Z=0.25000000 Ta NPT= 781 R0=.000005000 RMT= 2.46 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000