H LATTICE,NONEQUIV.ATOMS 21 191 P6/mmm MODE OF CALC=RELA unit=bohr 26.849418 26.849418 47.139218 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.43670000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.56330000 -1: X=0.66666666 Y=0.33333333 Z=0.43670000 -1: X=0.33333334 Y=0.66666667 Z=0.56330000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23420000 Y=0.46840000 Z=0.36440000 MULT=12 ISPLIT= 8 -2: X=0.76580000 Y=0.53160000 Z=0.63560000 -2: X=0.76580000 Y=0.23420000 Z=0.36440000 -2: X=0.23420000 Y=0.76580000 Z=0.63560000 -2: X=0.46840000 Y=0.23420000 Z=0.36440000 -2: X=0.53160000 Y=0.76580000 Z=0.63560000 -2: X=0.53160000 Y=0.76580000 Z=0.36440000 -2: X=0.46840000 Y=0.23420000 Z=0.63560000 -2: X=0.76580000 Y=0.53160000 Z=0.36440000 -2: X=0.23420000 Y=0.46840000 Z=0.63560000 -2: X=0.23420000 Y=0.76580000 Z=0.36440000 -2: X=0.76580000 Y=0.23420000 Z=0.63560000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.39040000 Y=0.00000000 Z=0.33930000 MULT=12 ISPLIT= 8 -3: X=0.60960000 Y=0.00000000 Z=0.66070000 -3: X=0.39040000 Y=0.39040000 Z=0.33930000 -3: X=0.60960000 Y=0.60960000 Z=0.66070000 -3: X=0.00000000 Y=0.39040000 Z=0.33930000 -3: X=0.00000000 Y=0.60960000 Z=0.66070000 -3: X=0.60960000 Y=0.00000000 Z=0.33930000 -3: X=0.39040000 Y=0.00000000 Z=0.66070000 -3: X=0.60960000 Y=0.60960000 Z=0.33930000 -3: X=0.39040000 Y=0.39040000 Z=0.66070000 -3: X=0.00000000 Y=0.60960000 Z=0.33930000 -3: X=0.00000000 Y=0.39040000 Z=0.66070000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.28920000 MULT= 4 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.71080000 -4: X=0.66666666 Y=0.33333333 Z=0.28920000 -4: X=0.33333334 Y=0.66666667 Z=0.71080000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 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=0.15960000 MULT= 4 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.84040000 -5: X=0.66666666 Y=0.33333333 Z=0.15960000 -5: X=0.33333334 Y=0.66666667 Z=0.84040000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.38950000 Y=0.00000000 Z=0.21280000 MULT=12 ISPLIT= 8 -6: X=0.61050000 Y=0.00000000 Z=0.78720000 -6: X=0.38950000 Y=0.38950000 Z=0.21280000 -6: X=0.61050000 Y=0.61050000 Z=0.78720000 -6: X=0.00000000 Y=0.38950000 Z=0.21280000 -6: X=0.00000000 Y=0.61050000 Z=0.78720000 -6: X=0.61050000 Y=0.00000000 Z=0.21280000 -6: X=0.38950000 Y=0.00000000 Z=0.78720000 -6: X=0.61050000 Y=0.61050000 Z=0.21280000 -6: X=0.38950000 Y=0.38950000 Z=0.78720000 -6: X=0.00000000 Y=0.61050000 Z=0.21280000 -6: X=0.00000000 Y=0.38950000 Z=0.78720000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.21080000 Y=0.42160000 Z=0.15300000 MULT=12 ISPLIT= 8 -7: X=0.78920000 Y=0.57840000 Z=0.84700000 -7: X=0.78920000 Y=0.21080000 Z=0.15300000 -7: X=0.21080000 Y=0.78920000 Z=0.84700000 -7: X=0.42160000 Y=0.21080000 Z=0.15300000 -7: X=0.57840000 Y=0.78920000 Z=0.84700000 -7: X=0.57840000 Y=0.78920000 Z=0.15300000 -7: X=0.42160000 Y=0.21080000 Z=0.84700000 -7: X=0.78920000 Y=0.57840000 Z=0.15300000 -7: X=0.21080000 Y=0.42160000 Z=0.84700000 -7: X=0.21080000 Y=0.78920000 Z=0.15300000 -7: X=0.78920000 Y=0.21080000 Z=0.84700000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.12720000 Y=0.25440000 Z=0.05930000 MULT=12 ISPLIT= 8 -8: X=0.87280000 Y=0.74560000 Z=0.94070000 -8: X=0.87280000 Y=0.12720000 Z=0.05930000 -8: X=0.12720000 Y=0.87280000 Z=0.94070000 -8: X=0.25440000 Y=0.12720000 Z=0.05930000 -8: X=0.74560000 Y=0.87280000 Z=0.94070000 -8: X=0.74560000 Y=0.87280000 Z=0.05930000 -8: X=0.25440000 Y=0.12720000 Z=0.94070000 -8: X=0.87280000 Y=0.74560000 Z=0.05930000 -8: X=0.12720000 Y=0.25440000 Z=0.94070000 -8: X=0.12720000 Y=0.87280000 Z=0.05930000 -8: X=0.87280000 Y=0.12720000 Z=0.94070000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.27050000 Y=0.54100000 Z=0.41780000 MULT=12 ISPLIT= 8 -10: X=0.72950000 Y=0.45900000 Z=0.58220000 -10: X=0.72950000 Y=0.27050000 Z=0.41780000 -10: X=0.27050000 Y=0.72950000 Z=0.58220000 -10: X=0.54100000 Y=0.27050000 Z=0.41780000 -10: X=0.45900000 Y=0.72950000 Z=0.58220000 -10: X=0.45900000 Y=0.72950000 Z=0.41780000 -10: X=0.54100000 Y=0.27050000 Z=0.58220000 -10: X=0.72950000 Y=0.45900000 Z=0.41780000 -10: X=0.27050000 Y=0.54100000 Z=0.58220000 -10: X=0.27050000 Y=0.72950000 Z=0.41780000 -10: X=0.72950000 Y=0.27050000 Z=0.58220000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -11: X=0.10480000 Y=0.39420000 Z=0.36520000 MULT=24 ISPLIT= 8 -11: X=0.89520000 Y=0.60580000 Z=0.63480000 -11: X=0.71060000 Y=0.10480000 Z=0.36520000 -11: X=0.28940000 Y=0.89520000 Z=0.63480000 -11: X=0.39420000 Y=0.10480000 Z=0.36520000 -11: X=0.60580000 Y=0.89520000 Z=0.63480000 -11: X=0.60580000 Y=0.71060000 Z=0.36520000 -11: X=0.39420000 Y=0.28940000 Z=0.63480000 -11: X=0.28940000 Y=0.39420000 Z=0.36520000 -11: X=0.71060000 Y=0.60580000 Z=0.63480000 -11: X=0.89520000 Y=0.60580000 Z=0.36520000 -11: X=0.10480000 Y=0.39420000 Z=0.63480000 -11: X=0.89520000 Y=0.28940000 Z=0.36520000 -11: X=0.10480000 Y=0.71060000 Z=0.63480000 -11: X=0.28940000 Y=0.89520000 Z=0.36520000 -11: X=0.71060000 Y=0.10480000 Z=0.63480000 -11: X=0.60580000 Y=0.89520000 Z=0.36520000 -11: X=0.39420000 Y=0.10480000 Z=0.63480000 -11: X=0.39420000 Y=0.28940000 Z=0.36520000 -11: X=0.60580000 Y=0.71060000 Z=0.63480000 -11: X=0.71060000 Y=0.60580000 Z=0.36520000 -11: X=0.28940000 Y=0.39420000 Z=0.63480000 -11: X=0.10480000 Y=0.71060000 Z=0.36520000 -11: X=0.89520000 Y=0.28940000 Z=0.63480000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.27260000 Y=0.54520000 Z=0.31180000 MULT=12 ISPLIT= 8 -12: X=0.72740000 Y=0.45480000 Z=0.68820000 -12: X=0.72740000 Y=0.27260000 Z=0.31180000 -12: X=0.27260000 Y=0.72740000 Z=0.68820000 -12: X=0.54520000 Y=0.27260000 Z=0.31180000 -12: X=0.45480000 Y=0.72740000 Z=0.68820000 -12: X=0.45480000 Y=0.72740000 Z=0.31180000 -12: X=0.54520000 Y=0.27260000 Z=0.68820000 -12: X=0.72740000 Y=0.45480000 Z=0.31180000 -12: X=0.27260000 Y=0.54520000 Z=0.68820000 -12: X=0.27260000 Y=0.72740000 Z=0.31180000 -12: X=0.72740000 Y=0.27260000 Z=0.68820000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -13: X=0.33333333 Y=0.66666667 Z=0.22450000 MULT= 4 ISPLIT= 4 -13: X=0.66666667 Y=0.33333333 Z=0.77550000 -13: X=0.66666666 Y=0.33333333 Z=0.22450000 -13: X=0.33333334 Y=0.66666667 Z=0.77550000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -14: X=0.37630000 Y=0.00000000 Z=0.27610000 MULT=12 ISPLIT= 8 -14: X=0.62370000 Y=0.00000000 Z=0.72390000 -14: X=0.37630000 Y=0.37630000 Z=0.27610000 -14: X=0.62370000 Y=0.62370000 Z=0.72390000 -14: X=0.00000000 Y=0.37630000 Z=0.27610000 -14: X=0.00000000 Y=0.62370000 Z=0.72390000 -14: X=0.62370000 Y=0.00000000 Z=0.27610000 -14: X=0.37630000 Y=0.00000000 Z=0.72390000 -14: X=0.62370000 Y=0.62370000 Z=0.27610000 -14: X=0.37630000 Y=0.37630000 Z=0.72390000 -14: X=0.00000000 Y=0.62370000 Z=0.27610000 -14: X=0.00000000 Y=0.37630000 Z=0.72390000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.50000000 Y=0.00000000 Z=0.35510000 MULT= 6 ISPLIT= 8 -15: X=0.50000000 Y=0.00000000 Z=0.64490000 -15: X=0.50000000 Y=0.50000000 Z=0.35510000 -15: X=0.50000000 Y=0.50000000 Z=0.64490000 -15: X=0.00000000 Y=0.50000000 Z=0.35510000 -15: X=0.00000000 Y=0.50000000 Z=0.64490000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000 -0.5000000 0.8660254 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.50000000 Y=0.00000000 Z=0.19790000 MULT= 6 ISPLIT= 8 -16: X=0.50000000 Y=0.00000000 Z=0.80210000 -16: X=0.50000000 Y=0.50000000 Z=0.19790000 -16: X=0.50000000 Y=0.50000000 Z=0.80210000 -16: X=0.00000000 Y=0.50000000 Z=0.19790000 -16: X=0.00000000 Y=0.50000000 Z=0.80210000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000 -0.5000000 0.8660254 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.10630000 Y=0.39450000 Z=0.18840000 MULT=24 ISPLIT= 8 -17: X=0.89370000 Y=0.60550000 Z=0.81160000 -17: X=0.71180000 Y=0.10630000 Z=0.18840000 -17: X=0.28820000 Y=0.89370000 Z=0.81160000 -17: X=0.39450000 Y=0.10630000 Z=0.18840000 -17: X=0.60550000 Y=0.89370000 Z=0.81160000 -17: X=0.60550000 Y=0.71180000 Z=0.18840000 -17: X=0.39450000 Y=0.28820000 Z=0.81160000 -17: X=0.28820000 Y=0.39450000 Z=0.18840000 -17: X=0.71180000 Y=0.60550000 Z=0.81160000 -17: X=0.89370000 Y=0.60550000 Z=0.18840000 -17: X=0.10630000 Y=0.39450000 Z=0.81160000 -17: X=0.89370000 Y=0.28820000 Z=0.18840000 -17: X=0.10630000 Y=0.71180000 Z=0.81160000 -17: X=0.28820000 Y=0.89370000 Z=0.18840000 -17: X=0.71180000 Y=0.10630000 Z=0.81160000 -17: X=0.60550000 Y=0.89370000 Z=0.18840000 -17: X=0.39450000 Y=0.10630000 Z=0.81160000 -17: X=0.39450000 Y=0.28820000 Z=0.18840000 -17: X=0.60550000 Y=0.71180000 Z=0.81160000 -17: X=0.71180000 Y=0.60550000 Z=0.18840000 -17: X=0.28820000 Y=0.39450000 Z=0.81160000 -17: X=0.10630000 Y=0.71180000 Z=0.18840000 -17: X=0.89370000 Y=0.28820000 Z=0.81160000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -18: X=0.27350000 Y=0.54700000 Z=0.13620000 MULT=12 ISPLIT= 8 -18: X=0.72650000 Y=0.45300000 Z=0.86380000 -18: X=0.72650000 Y=0.27350000 Z=0.13620000 -18: X=0.27350000 Y=0.72650000 Z=0.86380000 -18: X=0.54700000 Y=0.27350000 Z=0.13620000 -18: X=0.45300000 Y=0.72650000 Z=0.86380000 -18: X=0.45300000 Y=0.72650000 Z=0.13620000 -18: X=0.54700000 Y=0.27350000 Z=0.86380000 -18: X=0.72650000 Y=0.45300000 Z=0.13620000 -18: X=0.27350000 Y=0.54700000 Z=0.86380000 -18: X=0.27350000 Y=0.72650000 Z=0.13620000 -18: X=0.72650000 Y=0.27350000 Z=0.86380000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -19: X=0.17680000 Y=0.35360000 Z=0.09860000 MULT=12 ISPLIT= 8 -19: X=0.82320000 Y=0.64640000 Z=0.90140000 -19: X=0.82320000 Y=0.17680000 Z=0.09860000 -19: X=0.17680000 Y=0.82320000 Z=0.90140000 -19: X=0.35360000 Y=0.17680000 Z=0.09860000 -19: X=0.64640000 Y=0.82320000 Z=0.90140000 -19: X=0.64640000 Y=0.82320000 Z=0.09860000 -19: X=0.35360000 Y=0.17680000 Z=0.90140000 -19: X=0.82320000 Y=0.64640000 Z=0.09860000 -19: X=0.17680000 Y=0.35360000 Z=0.90140000 -19: X=0.17680000 Y=0.82320000 Z=0.09860000 -19: X=0.82320000 Y=0.17680000 Z=0.90140000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -20: X=0.18350000 Y=0.00000000 Z=0.07000000 MULT=12 ISPLIT= 8 -20: X=0.81650000 Y=0.00000000 Z=0.93000000 -20: X=0.18350000 Y=0.18350000 Z=0.07000000 -20: X=0.81650000 Y=0.81650000 Z=0.93000000 -20: X=0.00000000 Y=0.18350000 Z=0.07000000 -20: X=0.00000000 Y=0.81650000 Z=0.93000000 -20: X=0.81650000 Y=0.00000000 Z=0.07000000 -20: X=0.18350000 Y=0.00000000 Z=0.93000000 -20: X=0.81650000 Y=0.81650000 Z=0.07000000 -20: X=0.18350000 Y=0.18350000 Z=0.93000000 -20: X=0.00000000 Y=0.81650000 Z=0.07000000 -20: X=0.00000000 Y=0.18350000 Z=0.93000000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -21: X=0.15080000 Y=0.30160000 Z=0.00000000 MULT= 6 ISPLIT= 8 -21: X=0.84920000 Y=0.69840000 Z=0.00000000 -21: X=0.84920000 Y=0.15080000 Z=0.00000000 -21: X=0.15080000 Y=0.84920000 Z=0.00000000 -21: X=0.30160000 Y=0.15080000 Z=0.00000000 -21: X=0.69840000 Y=0.84920000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000