H LATTICE,NONEQUIV.ATOMS 5 186 P63mc MODE OF CALC=RELA unit=bohr 14.418610 14.418610 26.078221 90.000000 90.000000120.000000 ATOM -1: X=0.86670000 Y=0.13330000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.73340000 Y=0.86670000 Z=0.75000000 -1: X=0.13330000 Y=0.86670000 Z=0.75000000 -1: X=0.86670000 Y=0.73340000 Z=0.25000000 -1: X=0.26660000 Y=0.13330000 Z=0.25000000 -1: X=0.13330000 Y=0.26660000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.47 Z: 41.00000 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=0.10220000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.60220000 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=0.85630000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.35630000 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=0.16940000 Y=0.83060000 Z=0.38140000 MULT= 6 ISPLIT= 8 -4: X=0.33880000 Y=0.16940000 Z=0.88140000 -4: X=0.83060000 Y=0.16940000 Z=0.88140000 -4: X=0.16940000 Y=0.33880000 Z=0.38140000 -4: X=0.66120000 Y=0.83060000 Z=0.38140000 -4: X=0.83060000 Y=0.66120000 Z=0.88140000 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=0.13750000 MULT= 6 ISPLIT= 8 -5: X=0.99580000 Y=0.49790000 Z=0.63750000 -5: X=0.50210000 Y=0.49790000 Z=0.63750000 -5: X=0.49790000 Y=0.99580000 Z=0.13750000 -5: X=0.00420000 Y=0.50210000 Z=0.13750000 -5: X=0.50210000 Y=0.00420000 Z=0.63750000 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