H LATTICE,NONEQUIV.ATOMS 6 194 P63/mmc MODE OF CALC=RELA unit=bohr 10.793360 10.793360 26.245083 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.59220000 MULT= 4 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.40780000 -1: X=0.66666666 Y=0.33333333 Z=0.09220000 -1: X=0.33333334 Y=0.66666667 Z=0.90780000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 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=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 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=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.13170000 MULT= 4 ISPLIT=15 -4: X=0.66666667 Y=0.33333333 Z=0.86830000 -4: X=0.66666666 Y=0.33333333 Z=0.63170000 -4: X=0.33333334 Y=0.66666667 Z=0.36830000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.17980000 Y=0.35960000 Z=0.09610000 MULT=12 ISPLIT=15 -5: X=0.82020000 Y=0.64040000 Z=0.90390000 -5: X=0.82020000 Y=0.17980000 Z=0.59610000 -5: X=0.17980000 Y=0.82020000 Z=0.40390000 -5: X=0.35960000 Y=0.17980000 Z=0.59610000 -5: X=0.64040000 Y=0.82020000 Z=0.40390000 -5: X=0.64040000 Y=0.82020000 Z=0.09610000 -5: X=0.35960000 Y=0.17980000 Z=0.90390000 -5: X=0.82020000 Y=0.64040000 Z=0.59610000 -5: X=0.17980000 Y=0.35960000 Z=0.40390000 -5: X=0.17980000 Y=0.82020000 Z=0.09610000 -5: X=0.82020000 Y=0.17980000 Z=0.90390000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT=15 -6: X=0.66666667 Y=0.33333333 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000