H LATTICE,NONEQUIV.ATOMS 9 186 P63mc MODE OF CALC=RELA unit=bohr 6.211530 6.211530 40.799187 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.15000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.65000000 Al NPT= 781 R0=.000100000 RMT= 1.84 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=0.33333333 Y=0.66666667 Z=0.04400000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.54400000 Al NPT= 781 R0=.000100000 RMT= 1.84 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=0.33333333 Y=0.66666667 Z=0.45600000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.95600000 Al NPT= 781 R0=.000100000 RMT= 1.84 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=0.34400000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.84400000 Al NPT= 781 R0=.000100000 RMT= 1.84 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 -5: X=0.33333333 Y=0.66666667 Z=0.24000000 MULT= 2 ISPLIT= 4 -5: X=0.66666666 Y=0.33333333 Z=0.74000000 Al NPT= 781 R0=.000100000 RMT= 1.84 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 -6: X=0.33333333 Y=0.66666667 Z=0.13300000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.63300000 C NPT= 781 R0=.000100000 RMT= 1.68 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.00100000 MULT= 2 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.50100000 C NPT= 781 R0=.000100000 RMT= 1.68 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.36900000 MULT= 2 ISPLIT= 4 -8: X=0.66666666 Y=0.33333333 Z=0.86900000 C NPT= 781 R0=.000100000 RMT= 1.68 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.75 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000