H LATTICE,NONEQUIV.ATOMS 16 194 P63/mmc MODE OF CALC=RELA unit=bohr 29.952159 29.952159 29.536419 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.54200000 Y=0.08400000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.45800000 Y=0.91600000 Z=0.75000000 -2: X=0.45800000 Y=0.54200000 Z=0.75000000 -2: X=0.54200000 Y=0.45800000 Z=0.25000000 -2: X=0.08400000 Y=0.54200000 Z=0.75000000 -2: X=0.91600000 Y=0.45800000 Z=0.25000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.87300000 Y=0.74600000 Z=0.25000000 MULT= 6 ISPLIT=15 -3: X=0.12700000 Y=0.25400000 Z=0.75000000 -3: X=0.12700000 Y=0.87300000 Z=0.75000000 -3: X=0.87300000 Y=0.12700000 Z=0.25000000 -3: X=0.74600000 Y=0.87300000 Z=0.75000000 -3: X=0.25400000 Y=0.12700000 Z=0.25000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.20600000 Y=0.41200000 Z=0.05200000 MULT=12 ISPLIT=15 -4: X=0.79400000 Y=0.58800000 Z=0.94800000 -4: X=0.79400000 Y=0.20600000 Z=0.55200000 -4: X=0.20600000 Y=0.79400000 Z=0.44800000 -4: X=0.41200000 Y=0.20600000 Z=0.55200000 -4: X=0.58800000 Y=0.79400000 Z=0.44800000 -4: X=0.58800000 Y=0.79400000 Z=0.05200000 -4: X=0.41200000 Y=0.20600000 Z=0.94800000 -4: X=0.79400000 Y=0.58800000 Z=0.55200000 -4: X=0.20600000 Y=0.41200000 Z=0.44800000 -4: X=0.20600000 Y=0.79400000 Z=0.05200000 -4: X=0.79400000 Y=0.20600000 Z=0.94800000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.00000000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 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=0.75000000 MULT= 2 ISPLIT=15 -6: X=0.66666667 Y=0.33333333 Z=0.25000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 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=0.09600000 MULT= 4 ISPLIT=15 -7: X=0.66666667 Y=0.33333333 Z=0.90400000 -7: X=0.66666666 Y=0.33333333 Z=0.59600000 -7: X=0.33333334 Y=0.66666667 Z=0.40400000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -8: X=0.50000000 Y=0.50000000 Z=0.50000000 -8: X=0.00000000 Y=0.50000000 Z=0.50000000 -8: X=0.00000000 Y=0.50000000 Z=0.00000000 -8: X=0.50000000 Y=0.00000000 Z=0.50000000 -8: X=0.50000000 Y=0.50000000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.27100000 Y=0.54200000 Z=0.25000000 MULT= 6 ISPLIT=15 -9: X=0.72900000 Y=0.45800000 Z=0.75000000 -9: X=0.72900000 Y=0.27100000 Z=0.75000000 -9: X=0.27100000 Y=0.72900000 Z=0.25000000 -9: X=0.54200000 Y=0.27100000 Z=0.75000000 -9: X=0.45800000 Y=0.72900000 Z=0.25000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.19900000 Y=0.00000000 Z=0.00000000 MULT=12 ISPLIT=15 -10: X=0.80100000 Y=0.00000000 Z=0.00000000 -10: X=0.19900000 Y=0.19900000 Z=0.50000000 -10: X=0.80100000 Y=0.80100000 Z=0.50000000 -10: X=0.00000000 Y=0.19900000 Z=0.50000000 -10: X=0.00000000 Y=0.80100000 Z=0.50000000 -10: X=0.00000000 Y=0.19900000 Z=0.00000000 -10: X=0.00000000 Y=0.80100000 Z=0.00000000 -10: X=0.80100000 Y=0.00000000 Z=0.50000000 -10: X=0.19900000 Y=0.00000000 Z=0.50000000 -10: X=0.80100000 Y=0.80100000 Z=0.00000000 -10: X=0.19900000 Y=0.19900000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.08600000 Y=0.36700000 Z=0.25000000 MULT=12 ISPLIT=15 -11: X=0.91400000 Y=0.63300000 Z=0.75000000 -11: X=0.71900000 Y=0.08600000 Z=0.75000000 -11: X=0.28100000 Y=0.91400000 Z=0.25000000 -11: X=0.36700000 Y=0.08600000 Z=0.75000000 -11: X=0.63300000 Y=0.91400000 Z=0.25000000 -11: X=0.63300000 Y=0.71900000 Z=0.25000000 -11: X=0.36700000 Y=0.28100000 Z=0.75000000 -11: X=0.28100000 Y=0.36700000 Z=0.25000000 -11: X=0.71900000 Y=0.63300000 Z=0.75000000 -11: X=0.91400000 Y=0.28100000 Z=0.75000000 -11: X=0.08600000 Y=0.71900000 Z=0.25000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.09600000 Y=0.19200000 Z=0.15700000 MULT=12 ISPLIT=15 -12: X=0.90400000 Y=0.80800000 Z=0.84300000 -12: X=0.90400000 Y=0.09600000 Z=0.65700000 -12: X=0.09600000 Y=0.90400000 Z=0.34300000 -12: X=0.19200000 Y=0.09600000 Z=0.65700000 -12: X=0.80800000 Y=0.90400000 Z=0.34300000 -12: X=0.80800000 Y=0.90400000 Z=0.15700000 -12: X=0.19200000 Y=0.09600000 Z=0.84300000 -12: X=0.90400000 Y=0.80800000 Z=0.65700000 -12: X=0.09600000 Y=0.19200000 Z=0.34300000 -12: X=0.09600000 Y=0.90400000 Z=0.15700000 -12: X=0.90400000 Y=0.09600000 Z=0.84300000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.56300000 Y=0.12600000 Z=0.64200000 MULT=12 ISPLIT=15 -13: X=0.43700000 Y=0.87400000 Z=0.35800000 -13: X=0.43700000 Y=0.56300000 Z=0.14200000 -13: X=0.56300000 Y=0.43700000 Z=0.85800000 -13: X=0.12600000 Y=0.56300000 Z=0.14200000 -13: X=0.87400000 Y=0.43700000 Z=0.85800000 -13: X=0.87400000 Y=0.43700000 Z=0.64200000 -13: X=0.12600000 Y=0.56300000 Z=0.35800000 -13: X=0.43700000 Y=0.87400000 Z=0.14200000 -13: X=0.56300000 Y=0.12600000 Z=0.85800000 -13: X=0.56300000 Y=0.43700000 Z=0.64200000 -13: X=0.43700000 Y=0.56300000 Z=0.35800000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.60100000 Y=0.20200000 Z=0.05500000 MULT=12 ISPLIT=15 -14: X=0.39900000 Y=0.79800000 Z=0.94500000 -14: X=0.39900000 Y=0.60100000 Z=0.55500000 -14: X=0.60100000 Y=0.39900000 Z=0.44500000 -14: X=0.20200000 Y=0.60100000 Z=0.55500000 -14: X=0.79800000 Y=0.39900000 Z=0.44500000 -14: X=0.79800000 Y=0.39900000 Z=0.05500000 -14: X=0.20200000 Y=0.60100000 Z=0.94500000 -14: X=0.39900000 Y=0.79800000 Z=0.55500000 -14: X=0.60100000 Y=0.20200000 Z=0.44500000 -14: X=0.60100000 Y=0.39900000 Z=0.05500000 -14: X=0.39900000 Y=0.60100000 Z=0.94500000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.23700000 Y=0.47400000 Z=0.65700000 MULT=12 ISPLIT=15 -15: X=0.76300000 Y=0.52600000 Z=0.34300000 -15: X=0.76300000 Y=0.23700000 Z=0.15700000 -15: X=0.23700000 Y=0.76300000 Z=0.84300000 -15: X=0.47400000 Y=0.23700000 Z=0.15700000 -15: X=0.52600000 Y=0.76300000 Z=0.84300000 -15: X=0.52600000 Y=0.76300000 Z=0.65700000 -15: X=0.47400000 Y=0.23700000 Z=0.34300000 -15: X=0.76300000 Y=0.52600000 Z=0.15700000 -15: X=0.23700000 Y=0.47400000 Z=0.84300000 -15: X=0.23700000 Y=0.76300000 Z=0.65700000 -15: X=0.76300000 Y=0.23700000 Z=0.34300000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.36600000 Y=0.03300000 Z=0.10100000 MULT=24 ISPLIT=15 -16: X=0.63400000 Y=0.96700000 Z=0.89900000 -16: X=0.33300000 Y=0.36600000 Z=0.60100000 -16: X=0.66700000 Y=0.63400000 Z=0.39900000 -16: X=0.03300000 Y=0.36600000 Z=0.60100000 -16: X=0.96700000 Y=0.63400000 Z=0.39900000 -16: X=0.96700000 Y=0.33300000 Z=0.10100000 -16: X=0.03300000 Y=0.66700000 Z=0.89900000 -16: X=0.66700000 Y=0.03300000 Z=0.10100000 -16: X=0.33300000 Y=0.96700000 Z=0.89900000 -16: X=0.63400000 Y=0.96700000 Z=0.60100000 -16: X=0.36600000 Y=0.03300000 Z=0.39900000 -16: X=0.63400000 Y=0.66700000 Z=0.60100000 -16: X=0.36600000 Y=0.33300000 Z=0.39900000 -16: X=0.66700000 Y=0.63400000 Z=0.10100000 -16: X=0.33300000 Y=0.36600000 Z=0.89900000 -16: X=0.96700000 Y=0.63400000 Z=0.10100000 -16: X=0.03300000 Y=0.36600000 Z=0.89900000 -16: X=0.03300000 Y=0.66700000 Z=0.60100000 -16: X=0.96700000 Y=0.33300000 Z=0.39900000 -16: X=0.33300000 Y=0.96700000 Z=0.60100000 -16: X=0.66700000 Y=0.03300000 Z=0.39900000 -16: X=0.36600000 Y=0.33300000 Z=0.10100000 -16: X=0.63400000 Y=0.66700000 Z=0.89900000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000