H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 9.760435 9.760435 30.392465 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.12500000 MULT= 4 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.87500000 -1: X=0.66666666 Y=0.33333333 Z=0.62500000 -1: X=0.33333334 Y=0.66666667 Z=0.37500000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16400000 Y=0.32800000 Z=0.25000000 MULT= 6 ISPLIT=15 -3: X=0.83600000 Y=0.67200000 Z=0.75000000 -3: X=0.83600000 Y=0.16400000 Z=0.75000000 -3: X=0.16400000 Y=0.83600000 Z=0.25000000 -3: X=0.32800000 Y=0.16400000 Z=0.75000000 -3: X=0.67200000 Y=0.83600000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.09400000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.00000000 Z=0.90600000 -4: X=0.00000000 Y=0.00000000 Z=0.59400000 -4: X=0.00000000 Y=0.00000000 Z=0.40600000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.65600000 MULT= 4 ISPLIT=15 -5: X=0.66666667 Y=0.33333333 Z=0.34400000 -5: X=0.66666666 Y=0.33333333 Z=0.15600000 -5: X=0.33333334 Y=0.66666667 Z=0.84400000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000