H LATTICE,NONEQUIV.ATOMS 7 186 P63mc MODE OF CALC=RELA unit=bohr 11.368592 11.368592 18.499285 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.45520000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.95520000 Y NPT= 781 R0=.000010000 RMT= 2.31 Z: 39.00000 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=0.08448000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.58448000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 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=0.02970000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.52970000 Si NPT= 781 R0=.000100000 RMT= 1.49 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.82655000 Y=0.17345000 Z=0.26008000 MULT= 6 ISPLIT= 8 -4: X=0.65310000 Y=0.82655000 Z=0.76008000 -4: X=0.17345000 Y=0.82655000 Z=0.76008000 -4: X=0.82655000 Y=0.65310000 Z=0.26008000 -4: X=0.34690000 Y=0.17345000 Z=0.26008000 -4: X=0.17345000 Y=0.34690000 Z=0.76008000 Si NPT= 781 R0=.000100000 RMT= 1.49 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.51380000 Y=0.48620000 Z=0.31250000 MULT= 6 ISPLIT= 8 -5: X=0.02760000 Y=0.51380000 Z=0.81250000 -5: X=0.48620000 Y=0.51380000 Z=0.81250000 -5: X=0.51380000 Y=0.02760000 Z=0.31250000 -5: X=0.97240000 Y=0.48620000 Z=0.31250000 -5: X=0.48620000 Y=0.97240000 Z=0.81250000 N NPT= 781 R0=.000100000 RMT= 1.64 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.84880000 Y=0.15120000 Z=0.08550000 MULT= 6 ISPLIT= 8 -6: X=0.69760000 Y=0.84880000 Z=0.58550000 -6: X=0.15120000 Y=0.84880000 Z=0.58550000 -6: X=0.84880000 Y=0.69760000 Z=0.08550000 -6: X=0.30240000 Y=0.15120000 Z=0.08550000 -6: X=0.15120000 Y=0.30240000 Z=0.58550000 N NPT= 781 R0=.000100000 RMT= 1.64 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.32920000 MULT= 2 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.82920000 N NPT= 781 R0=.000100000 RMT= 1.64 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000