H LATTICE,NONEQUIV.ATOMS 5 186 P63mc MODE OF CALC=RELA unit=bohr 14.344911 14.344911 26.280421 90.000000 90.000000120.000000 ATOM -1: X=0.86910000 Y=0.13090000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.73820000 Y=0.86910000 Z=0.75000000 -1: X=0.13090000 Y=0.86910000 Z=0.75000000 -1: X=0.86910000 Y=0.73820000 Z=0.25000000 -1: X=0.26180000 Y=0.13090000 Z=0.25000000 -1: X=0.13090000 Y=0.26180000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 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 -2: X=0.00000000 Y=0.00000000 Z=0.10140000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.60140000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.85420000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.35420000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17020000 Y=0.82980000 Z=0.38170000 MULT= 6 ISPLIT= 8 -4: X=0.34040000 Y=0.17020000 Z=0.88170000 -4: X=0.82980000 Y=0.17020000 Z=0.88170000 -4: X=0.17020000 Y=0.34040000 Z=0.38170000 -4: X=0.65960000 Y=0.82980000 Z=0.38170000 -4: X=0.82980000 Y=0.65960000 Z=0.88170000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.49790000 Y=0.50210000 Z=0.14020000 MULT= 6 ISPLIT= 8 -5: X=0.99580000 Y=0.49790000 Z=0.64020000 -5: X=0.50210000 Y=0.49790000 Z=0.64020000 -5: X=0.49790000 Y=0.99580000 Z=0.14020000 -5: X=0.00420000 Y=0.50210000 Z=0.14020000 -5: X=0.50210000 Y=0.00420000 Z=0.64020000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000