H LATTICE,NONEQUIV.ATOMS 10 193 P63/mcm MODE OF CALC=RELA unit=bohr 20.768090 20.768090 33.463270 90.000000 90.000000120.000000 ATOM -1: X=0.53100000 Y=0.00000000 Z=0.09500000 MULT=12 ISPLIT= 8 -1: X=0.46900000 Y=0.00000000 Z=0.90500000 -1: X=0.53100000 Y=0.53100000 Z=0.59500000 -1: X=0.46900000 Y=0.46900000 Z=0.40500000 -1: X=0.00000000 Y=0.53100000 Z=0.09500000 -1: X=0.00000000 Y=0.46900000 Z=0.90500000 -1: X=0.46900000 Y=0.00000000 Z=0.59500000 -1: X=0.53100000 Y=0.00000000 Z=0.40500000 -1: X=0.46900000 Y=0.46900000 Z=0.09500000 -1: X=0.53100000 Y=0.53100000 Z=0.90500000 -1: X=0.00000000 Y=0.46900000 Z=0.59500000 -1: X=0.00000000 Y=0.53100000 Z=0.40500000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.73000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.27000000 Y=0.00000000 Z=0.75000000 -2: X=0.73000000 Y=0.73000000 Z=0.75000000 -2: X=0.27000000 Y=0.27000000 Z=0.25000000 -2: X=0.00000000 Y=0.73000000 Z=0.25000000 -2: X=0.00000000 Y=0.27000000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15800000 Y=0.39500000 Z=0.16300000 MULT=24 ISPLIT= 8 -4: X=0.84200000 Y=0.60500000 Z=0.83700000 -4: X=0.76300000 Y=0.15800000 Z=0.66300000 -4: X=0.23700000 Y=0.84200000 Z=0.33700000 -4: X=0.39500000 Y=0.15800000 Z=0.16300000 -4: X=0.60500000 Y=0.84200000 Z=0.83700000 -4: X=0.60500000 Y=0.76300000 Z=0.16300000 -4: X=0.39500000 Y=0.23700000 Z=0.83700000 -4: X=0.23700000 Y=0.39500000 Z=0.66300000 -4: X=0.76300000 Y=0.60500000 Z=0.33700000 -4: X=0.84200000 Y=0.60500000 Z=0.66300000 -4: X=0.15800000 Y=0.39500000 Z=0.33700000 -4: X=0.84200000 Y=0.23700000 Z=0.16300000 -4: X=0.15800000 Y=0.76300000 Z=0.83700000 -4: X=0.23700000 Y=0.84200000 Z=0.16300000 -4: X=0.76300000 Y=0.15800000 Z=0.83700000 -4: X=0.60500000 Y=0.84200000 Z=0.66300000 -4: X=0.39500000 Y=0.15800000 Z=0.33700000 -4: X=0.39500000 Y=0.23700000 Z=0.66300000 -4: X=0.60500000 Y=0.76300000 Z=0.33700000 -4: X=0.76300000 Y=0.60500000 Z=0.16300000 -4: X=0.23700000 Y=0.39500000 Z=0.83700000 -4: X=0.15800000 Y=0.76300000 Z=0.66300000 -4: X=0.84200000 Y=0.23700000 Z=0.33700000 Al NPT= 781 R0=.000100000 RMT= 2.30 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=0.16000000 Y=0.00000000 Z=0.61400000 MULT=12 ISPLIT= 8 -5: X=0.84000000 Y=0.00000000 Z=0.38600000 -5: X=0.16000000 Y=0.16000000 Z=0.11400000 -5: X=0.84000000 Y=0.84000000 Z=0.88600000 -5: X=0.00000000 Y=0.16000000 Z=0.61400000 -5: X=0.00000000 Y=0.84000000 Z=0.38600000 -5: X=0.84000000 Y=0.00000000 Z=0.11400000 -5: X=0.16000000 Y=0.00000000 Z=0.88600000 -5: X=0.84000000 Y=0.84000000 Z=0.61400000 -5: X=0.16000000 Y=0.16000000 Z=0.38600000 -5: X=0.00000000 Y=0.84000000 Z=0.11400000 -5: X=0.00000000 Y=0.16000000 Z=0.88600000 Al NPT= 781 R0=.000100000 RMT= 2.30 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.25500000 Y=0.00000000 Z=0.03000000 MULT=12 ISPLIT= 8 -6: X=0.74500000 Y=0.00000000 Z=0.97000000 -6: X=0.25500000 Y=0.25500000 Z=0.53000000 -6: X=0.74500000 Y=0.74500000 Z=0.47000000 -6: X=0.00000000 Y=0.25500000 Z=0.03000000 -6: X=0.00000000 Y=0.74500000 Z=0.97000000 -6: X=0.74500000 Y=0.00000000 Z=0.53000000 -6: X=0.25500000 Y=0.00000000 Z=0.47000000 -6: X=0.74500000 Y=0.74500000 Z=0.03000000 -6: X=0.25500000 Y=0.25500000 Z=0.97000000 -6: X=0.00000000 Y=0.74500000 Z=0.53000000 -6: X=0.00000000 Y=0.25500000 Z=0.47000000 Al NPT= 781 R0=.000100000 RMT= 2.30 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.14700000 Y=0.59600000 Z=0.25000000 MULT=12 ISPLIT= 8 -7: X=0.85300000 Y=0.40400000 Z=0.75000000 -7: X=0.55100000 Y=0.14700000 Z=0.75000000 -7: X=0.44900000 Y=0.85300000 Z=0.25000000 -7: X=0.59600000 Y=0.14700000 Z=0.25000000 -7: X=0.40400000 Y=0.85300000 Z=0.75000000 -7: X=0.40400000 Y=0.55100000 Z=0.25000000 -7: X=0.59600000 Y=0.44900000 Z=0.75000000 -7: X=0.44900000 Y=0.59600000 Z=0.75000000 -7: X=0.55100000 Y=0.40400000 Z=0.25000000 -7: X=0.85300000 Y=0.44900000 Z=0.25000000 -7: X=0.14700000 Y=0.55100000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.30 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 -8: X=0.24700000 Y=0.49400000 Z=0.00000000 MULT=12 ISPLIT= 8 -8: X=0.75300000 Y=0.50600000 Z=0.00000000 -8: X=0.75300000 Y=0.24700000 Z=0.50000000 -8: X=0.24700000 Y=0.75300000 Z=0.50000000 -8: X=0.49400000 Y=0.24700000 Z=0.00000000 -8: X=0.50600000 Y=0.75300000 Z=0.00000000 -8: X=0.24700000 Y=0.49400000 Z=0.50000000 -8: X=0.75300000 Y=0.50600000 Z=0.50000000 -8: X=0.75300000 Y=0.24700000 Z=0.00000000 -8: X=0.24700000 Y=0.75300000 Z=0.00000000 -8: X=0.50600000 Y=0.75300000 Z=0.50000000 -8: X=0.49400000 Y=0.24700000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 2.30 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.12600000 MULT= 8 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.87400000 -9: X=0.66666666 Y=0.33333333 Z=0.62600000 -9: X=0.33333334 Y=0.66666667 Z=0.37400000 -9: X=0.66666667 Y=0.33333333 Z=0.12600000 -9: X=0.33333333 Y=0.66666667 Z=0.87400000 -9: X=0.33333334 Y=0.66666667 Z=0.62600000 -9: X=0.66666666 Y=0.33333333 Z=0.37400000 Al NPT= 781 R0=.000100000 RMT= 2.30 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 -10: X=0.14800000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -10: X=0.85200000 Y=0.00000000 Z=0.75000000 -10: X=0.14800000 Y=0.14800000 Z=0.75000000 -10: X=0.85200000 Y=0.85200000 Z=0.25000000 -10: X=0.00000000 Y=0.14800000 Z=0.25000000 -10: X=0.00000000 Y=0.85200000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.30 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000