H LATTICE,NONEQUIV.ATOMS 30 173 P63 MODE OF CALC=RELA unit=bohr 32.319797 32.319797 15.312829 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.34900000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.84900000 Sr NPT= 781 R0=.000010000 RMT= 2.41 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33800000 Y=0.18630000 Z=0.31030000 MULT= 6 ISPLIT= 8 -2: X=0.15170000 Y=0.33800000 Z=0.81030000 -2: X=0.81370000 Y=0.15170000 Z=0.31030000 -2: X=0.66200000 Y=0.81370000 Z=0.81030000 -2: X=0.84830000 Y=0.66200000 Z=0.31030000 -2: X=0.18630000 Y=0.84830000 Z=0.81030000 Sr NPT= 781 R0=.000010000 RMT= 2.41 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.19250000 Y=0.33040000 Z=0.31480000 MULT= 6 ISPLIT= 8 -3: X=0.86210000 Y=0.19250000 Z=0.81480000 -3: X=0.66960000 Y=0.86210000 Z=0.31480000 -3: X=0.80750000 Y=0.66960000 Z=0.81480000 -3: X=0.13790000 Y=0.80750000 Z=0.31480000 -3: X=0.33040000 Y=0.13790000 Z=0.81480000 Sr NPT= 781 R0=.000010000 RMT= 2.41 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.79220000 MULT= 2 ISPLIT= 4 -4: X=0.66666666 Y=0.33333333 Z=0.29220000 Sr NPT= 781 R0=.000010000 RMT= 2.41 Z: 38.00000 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=0.28910000 MULT= 2 ISPLIT= 4 -5: X=0.66666666 Y=0.33333333 Z=0.78910000 Sr NPT= 781 R0=.000010000 RMT= 2.41 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00830000 Y=0.51560000 Z=0.32500000 MULT= 6 ISPLIT= 8 -6: X=0.49270000 Y=0.00830000 Z=0.82500000 -6: X=0.48440000 Y=0.49270000 Z=0.32500000 -6: X=0.99170000 Y=0.48440000 Z=0.82500000 -6: X=0.50730000 Y=0.99170000 Z=0.32500000 -6: X=0.51560000 Y=0.50730000 Z=0.82500000 Sr NPT= 781 R0=.000010000 RMT= 2.41 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00560000 Y=0.16380000 Z=0.12620000 MULT= 6 ISPLIT= 8 -7: X=0.84180000 Y=0.00560000 Z=0.62620000 -7: X=0.83620000 Y=0.84180000 Z=0.12620000 -7: X=0.99440000 Y=0.83620000 Z=0.62620000 -7: X=0.15820000 Y=0.99440000 Z=0.12620000 -7: X=0.16380000 Y=0.15820000 Z=0.62620000 P NPT= 781 R0=.000100000 RMT= 1.28 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16760000 Y=0.16410000 Z=0.01180000 MULT= 6 ISPLIT= 8 -8: X=0.00350000 Y=0.16760000 Z=0.51180000 -8: X=0.83590000 Y=0.00350000 Z=0.01180000 -8: X=0.83240000 Y=0.83590000 Z=0.51180000 -8: X=0.99650000 Y=0.83240000 Z=0.01180000 -8: X=0.16410000 Y=0.99650000 Z=0.51180000 P NPT= 781 R0=.000100000 RMT= 1.28 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.33280000 Y=0.33770000 Z=0.00690000 MULT= 6 ISPLIT= 8 -9: X=0.99510000 Y=0.33280000 Z=0.50690000 -9: X=0.66230000 Y=0.99510000 Z=0.00690000 -9: X=0.66720000 Y=0.66230000 Z=0.50690000 -9: X=0.00490000 Y=0.66720000 Z=0.00690000 -9: X=0.33770000 Y=0.00490000 Z=0.50690000 P NPT= 781 R0=.000100000 RMT= 1.28 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00080000 Y=0.32970000 Z=0.12270000 MULT= 6 ISPLIT= 8 -10: X=0.67110000 Y=0.00080000 Z=0.62270000 -10: X=0.67030000 Y=0.67110000 Z=0.12270000 -10: X=0.99920000 Y=0.67030000 Z=0.62270000 -10: X=0.32890000 Y=0.99920000 Z=0.12270000 -10: X=0.32970000 Y=0.32890000 Z=0.62270000 P NPT= 781 R0=.000100000 RMT= 1.28 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.50980000 Y=0.17060000 Z=0.11060000 MULT= 6 ISPLIT= 8 -11: X=0.33920000 Y=0.50980000 Z=0.61060000 -11: X=0.82940000 Y=0.33920000 Z=0.11060000 -11: X=0.49020000 Y=0.82940000 Z=0.61060000 -11: X=0.66080000 Y=0.49020000 Z=0.11060000 -11: X=0.17060000 Y=0.66080000 Z=0.61060000 P NPT= 781 R0=.000100000 RMT= 1.28 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.33410000 Y=0.50910000 Z=0.02600000 MULT= 6 ISPLIT= 8 -12: X=0.82500000 Y=0.33410000 Z=0.52600000 -12: X=0.49090000 Y=0.82500000 Z=0.02600000 -12: X=0.66590000 Y=0.49090000 Z=0.52600000 -12: X=0.17500000 Y=0.66590000 Z=0.02600000 -12: X=0.50910000 Y=0.17500000 Z=0.52600000 P NPT= 781 R0=.000100000 RMT= 1.28 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.16780000 Y=0.49480000 Z=0.14630000 MULT= 6 ISPLIT= 8 -13: X=0.67300000 Y=0.16780000 Z=0.64630000 -13: X=0.50520000 Y=0.67300000 Z=0.14630000 -13: X=0.83220000 Y=0.50520000 Z=0.64630000 -13: X=0.32700000 Y=0.83220000 Z=0.14630000 -13: X=0.49480000 Y=0.32700000 Z=0.64630000 P NPT= 781 R0=.000100000 RMT= 1.28 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.17460000 Y=0.50210000 Z=0.49460000 MULT= 6 ISPLIT= 8 -14: X=0.67250000 Y=0.17460000 Z=0.99460000 -14: X=0.49790000 Y=0.67250000 Z=0.49460000 -14: X=0.82540000 Y=0.49790000 Z=0.99460000 -14: X=0.32750000 Y=0.82540000 Z=0.49460000 -14: X=0.50210000 Y=0.32750000 Z=0.99460000 P NPT= 781 R0=.000100000 RMT= 1.28 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.59640000 Y=0.19590000 Z=0.01390000 MULT= 6 ISPLIT= 8 -15: X=0.40050000 Y=0.59640000 Z=0.51390000 -15: X=0.80410000 Y=0.40050000 Z=0.01390000 -15: X=0.40360000 Y=0.80410000 Z=0.51390000 -15: X=0.59950000 Y=0.40360000 Z=0.01390000 -15: X=0.19590000 Y=0.59950000 Z=0.51390000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.09250000 Y=0.19590000 Z=0.01460000 MULT= 6 ISPLIT= 8 -16: X=0.89660000 Y=0.09250000 Z=0.51460000 -16: X=0.80410000 Y=0.89660000 Z=0.01460000 -16: X=0.90750000 Y=0.80410000 Z=0.51460000 -16: X=0.10340000 Y=0.90750000 Z=0.01460000 -16: X=0.19590000 Y=0.10340000 Z=0.51460000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.12390000 Y=0.06400000 Z=0.11340000 MULT= 6 ISPLIT= 8 -17: X=0.05990000 Y=0.12390000 Z=0.61340000 -17: X=0.93600000 Y=0.05990000 Z=0.11340000 -17: X=0.87610000 Y=0.93600000 Z=0.61340000 -17: X=0.94010000 Y=0.87610000 Z=0.11340000 -17: X=0.06400000 Y=0.94010000 Z=0.61340000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.26670000 Y=0.03870000 Z=0.06810000 MULT= 6 ISPLIT= 8 -18: X=0.22800000 Y=0.26670000 Z=0.56810000 -18: X=0.96130000 Y=0.22800000 Z=0.06810000 -18: X=0.73330000 Y=0.96130000 Z=0.56810000 -18: X=0.77200000 Y=0.73330000 Z=0.06810000 -18: X=0.03870000 Y=0.77200000 Z=0.56810000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.26590000 Y=0.23490000 Z=0.09180000 MULT= 6 ISPLIT= 8 -19: X=0.03100000 Y=0.26590000 Z=0.59180000 -19: X=0.76510000 Y=0.03100000 Z=0.09180000 -19: X=0.73410000 Y=0.76510000 Z=0.59180000 -19: X=0.96900000 Y=0.73410000 Z=0.09180000 -19: X=0.23490000 Y=0.96900000 Z=0.59180000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.27360000 Y=0.54170000 Z=0.03210000 MULT= 6 ISPLIT= 8 -20: X=0.73190000 Y=0.27360000 Z=0.53210000 -20: X=0.45830000 Y=0.73190000 Z=0.03210000 -20: X=0.72640000 Y=0.45830000 Z=0.53210000 -20: X=0.26810000 Y=0.72640000 Z=0.03210000 -20: X=0.54170000 Y=0.26810000 Z=0.53210000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.03970000 Y=0.18020000 Z=0.31850000 MULT= 6 ISPLIT= 8 -21: X=0.85950000 Y=0.03970000 Z=0.81850000 -21: X=0.81980000 Y=0.85950000 Z=0.31850000 -21: X=0.96030000 Y=0.81980000 Z=0.81850000 -21: X=0.14050000 Y=0.96030000 Z=0.31850000 -21: X=0.18020000 Y=0.14050000 Z=0.81850000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.30710000 Y=0.40510000 Z=0.07700000 MULT= 6 ISPLIT= 8 -22: X=0.90200000 Y=0.30710000 Z=0.57700000 -22: X=0.59490000 Y=0.90200000 Z=0.07700000 -22: X=0.69290000 Y=0.59490000 Z=0.57700000 -22: X=0.09800000 Y=0.69290000 Z=0.07700000 -22: X=0.40510000 Y=0.09800000 Z=0.57700000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.44010000 Y=0.37450000 Z=0.07510000 MULT= 6 ISPLIT= 8 -23: X=0.06560000 Y=0.44010000 Z=0.57510000 -23: X=0.62550000 Y=0.06560000 Z=0.07510000 -23: X=0.55990000 Y=0.62550000 Z=0.57510000 -23: X=0.93440000 Y=0.55990000 Z=0.07510000 -23: X=0.37450000 Y=0.93440000 Z=0.57510000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.42950000 Y=0.06630000 Z=0.04150000 MULT= 6 ISPLIT= 8 -24: X=0.36320000 Y=0.42950000 Z=0.54150000 -24: X=0.93370000 Y=0.36320000 Z=0.04150000 -24: X=0.57050000 Y=0.93370000 Z=0.54150000 -24: X=0.63680000 Y=0.57050000 Z=0.04150000 -24: X=0.06630000 Y=0.63680000 Z=0.54150000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.52860000 Y=0.14980000 Z=0.30970000 MULT= 6 ISPLIT= 8 -25: X=0.37880000 Y=0.52860000 Z=0.80970000 -25: X=0.85020000 Y=0.37880000 Z=0.30970000 -25: X=0.47140000 Y=0.85020000 Z=0.80970000 -25: X=0.62120000 Y=0.47140000 Z=0.30970000 -25: X=0.14980000 Y=0.62120000 Z=0.80970000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.09910000 Y=0.39800000 Z=0.04700000 MULT= 6 ISPLIT= 8 -26: X=0.70110000 Y=0.09910000 Z=0.54700000 -26: X=0.60200000 Y=0.70110000 Z=0.04700000 -26: X=0.90090000 Y=0.60200000 Z=0.54700000 -26: X=0.29890000 Y=0.90090000 Z=0.04700000 -26: X=0.39800000 Y=0.29890000 Z=0.54700000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.13010000 Y=0.56730000 Z=0.11110000 MULT= 6 ISPLIT= 8 -27: X=0.56280000 Y=0.13010000 Z=0.61110000 -27: X=0.43270000 Y=0.56280000 Z=0.11110000 -27: X=0.86990000 Y=0.43270000 Z=0.61110000 -27: X=0.43720000 Y=0.86990000 Z=0.11110000 -27: X=0.56730000 Y=0.43720000 Z=0.61110000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.19420000 Y=0.48360000 Z=0.31520000 MULT= 6 ISPLIT= 8 -28: X=0.71060000 Y=0.19420000 Z=0.81520000 -28: X=0.51640000 Y=0.71060000 Z=0.31520000 -28: X=0.80580000 Y=0.51640000 Z=0.81520000 -28: X=0.28940000 Y=0.80580000 Z=0.31520000 -28: X=0.48360000 Y=0.28940000 Z=0.81520000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.01080000 Y=0.33230000 Z=0.32130000 MULT= 6 ISPLIT= 8 -29: X=0.67850000 Y=0.01080000 Z=0.82130000 -29: X=0.66770000 Y=0.67850000 Z=0.32130000 -29: X=0.98920000 Y=0.66770000 Z=0.82130000 -29: X=0.32150000 Y=0.98920000 Z=0.32130000 -29: X=0.33230000 Y=0.32150000 Z=0.82130000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.48240000 Y=0.24730000 Z=0.13300000 MULT= 6 ISPLIT= 8 -30: X=0.23510000 Y=0.48240000 Z=0.63300000 -30: X=0.75270000 Y=0.23510000 Z=0.13300000 -30: X=0.51760000 Y=0.75270000 Z=0.63300000 -30: X=0.76490000 Y=0.51760000 Z=0.13300000 -30: X=0.24730000 Y=0.76490000 Z=0.63300000 N NPT= 781 R0=.000100000 RMT= 1.35 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000