H LATTICE,NONEQUIV.ATOMS 16 186 P63mc MODE OF CALC=RELA unit=bohr 10.809233 10.809233 34.733166 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.05400000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.55400000 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=0.81300000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.31300000 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=0.83300000 Y=0.16700000 Z=0.18800000 MULT= 6 ISPLIT= 8 -3: X=0.66600000 Y=0.83300000 Z=0.68800000 -3: X=0.16700000 Y=0.83300000 Z=0.68800000 -3: X=0.83300000 Y=0.66600000 Z=0.18800000 -3: X=0.33400000 Y=0.16700000 Z=0.18800000 -3: X=0.16700000 Y=0.33400000 Z=0.68800000 Al NPT= 781 R0=.000100000 RMT= 1.84 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.43700000 MULT= 6 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.93700000 -4: X=0.50000000 Y=0.50000000 Z=0.93700000 -4: X=0.50000000 Y=0.00000000 Z=0.43700000 -4: X=0.00000000 Y=0.50000000 Z=0.43700000 -4: X=0.50000000 Y=0.00000000 Z=0.93700000 Al NPT= 781 R0=.000100000 RMT= 1.84 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.34500000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.84500000 Mg NPT= 781 R0=.000100000 RMT= 1.65 Z: 12.00000 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=0.09500000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.59500000 Mg NPT= 781 R0=.000100000 RMT= 1.65 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.28600000 MULT= 2 ISPLIT= 4 -7: X=0.66666666 Y=0.33333333 Z=0.78600000 Be NPT= 781 R0=.000100000 RMT= 1.47 Z: 4.00000 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=0.53000000 MULT= 2 ISPLIT= 4 -8: X=0.66666666 Y=0.33333333 Z=0.03000000 Be NPT= 781 R0=.000100000 RMT= 1.47 Z: 4.00000 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=0.24500000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.74500000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -10: X=0.33333333 Y=0.66666667 Z=0.37800000 MULT= 2 ISPLIT= 4 -10: X=0.66666666 Y=0.33333333 Z=0.87800000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -11: X=0.33333333 Y=0.66666667 Z=0.99600000 MULT= 2 ISPLIT= 4 -11: X=0.66666666 Y=0.33333333 Z=0.49600000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -12: X=0.33333333 Y=0.66666667 Z=0.62600000 MULT= 2 ISPLIT= 4 -12: X=0.66666666 Y=0.33333333 Z=0.12600000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -13: X=0.83300000 Y=0.16700000 Z=0.38000000 MULT= 6 ISPLIT= 8 -13: X=0.66600000 Y=0.83300000 Z=0.88000000 -13: X=0.16700000 Y=0.83300000 Z=0.88000000 -13: X=0.83300000 Y=0.66600000 Z=0.38000000 -13: X=0.33400000 Y=0.16700000 Z=0.38000000 -13: X=0.16700000 Y=0.33400000 Z=0.88000000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.50000000 Y=0.50000000 Z=0.24900000 MULT= 6 ISPLIT= 8 -14: X=0.00000000 Y=0.50000000 Z=0.74900000 -14: X=0.50000000 Y=0.50000000 Z=0.74900000 -14: X=0.50000000 Y=0.00000000 Z=0.24900000 -14: X=0.00000000 Y=0.50000000 Z=0.24900000 -14: X=0.50000000 Y=0.00000000 Z=0.74900000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.16700000 Y=0.83300000 Z=0.49700000 MULT= 6 ISPLIT= 8 -15: X=0.33400000 Y=0.16700000 Z=0.99700000 -15: X=0.83300000 Y=0.16700000 Z=0.99700000 -15: X=0.16700000 Y=0.33400000 Z=0.49700000 -15: X=0.66600000 Y=0.83300000 Z=0.49700000 -15: X=0.83300000 Y=0.66600000 Z=0.99700000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.16700000 Y=0.83300000 Z=0.12800000 MULT= 6 ISPLIT= 8 -16: X=0.33400000 Y=0.16700000 Z=0.62800000 -16: X=0.83300000 Y=0.16700000 Z=0.62800000 -16: X=0.16700000 Y=0.33400000 Z=0.12800000 -16: X=0.66600000 Y=0.83300000 Z=0.12800000 -16: X=0.83300000 Y=0.66600000 Z=0.62800000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000