H LATTICE,NONEQUIV.ATOMS 36 144 P31 MODE OF CALC=RELA unit=bohr 26.569549 26.569549 19.091903 90.000000 90.000000120.000000 ATOM -1: X=0.12871000 Y=0.24107000 Z=0.00033000 MULT= 3 ISPLIT= 8 -1: X=0.75893000 Y=0.88764000 Z=0.33366333 -1: X=0.11236000 Y=0.87129000 Z=0.66699667 Y NPT= 781 R0=.000010000 RMT= 2.05 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28157000 Y=0.55053000 Z=0.01062000 MULT= 3 ISPLIT= 8 -2: X=0.44947000 Y=0.73104000 Z=0.34395333 -2: X=0.26896000 Y=0.71843000 Z=0.67728667 Y NPT= 781 R0=.000010000 RMT= 2.05 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.42589000 Y=0.20592000 Z=0.32757000 MULT= 3 ISPLIT= 8 -3: X=0.79408000 Y=0.21997000 Z=0.66090333 -3: X=0.78003000 Y=0.57411000 Z=0.99423667 Y NPT= 781 R0=.000010000 RMT= 2.05 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11633000 Y=0.05770000 Z=0.33727000 MULT= 3 ISPLIT= 8 -4: X=0.94230000 Y=0.05863000 Z=0.67060333 -4: X=0.94137000 Y=0.88367000 Z=0.00393667 Y NPT= 781 R0=.000010000 RMT= 2.05 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09323000 Y=0.54579000 Z=0.34167000 MULT= 3 ISPLIT= 8 -5: X=0.45421000 Y=0.54744000 Z=0.67500333 -5: X=0.45256000 Y=0.90677000 Z=0.00833667 Y NPT= 781 R0=.000010000 RMT= 2.05 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.78288000 Y=0.38662000 Z=0.32256000 MULT= 3 ISPLIT= 8 -6: X=0.61338000 Y=0.39626000 Z=0.65589333 -6: X=0.60374000 Y=0.21712000 Z=0.98922667 Y NPT= 781 R0=.000010000 RMT= 2.05 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.28100000 Y=0.21820000 Z=0.68170000 MULT= 3 ISPLIT= 8 -7: X=0.78180000 Y=0.06280000 Z=0.01503333 -7: X=0.93720000 Y=0.71900000 Z=0.34836667 K NPT= 781 R0=.000050000 RMT= 2.33 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.26770000 Y=0.04690000 Z=0.98113000 MULT= 3 ISPLIT= 8 -8: X=0.95310000 Y=0.22080000 Z=0.31446333 -8: X=0.77920000 Y=0.73230000 Z=0.64779667 K NPT= 781 R0=.000050000 RMT= 2.33 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.28950000 Y=0.39450000 Z=0.35327000 MULT= 3 ISPLIT= 8 -9: X=0.60550000 Y=0.89500000 Z=0.68660333 -9: X=0.10500000 Y=0.71050000 Z=0.01993667 K NPT= 781 R0=.000050000 RMT= 2.33 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.12220000 Y=0.38890000 Z=0.65070000 MULT= 3 ISPLIT= 8 -10: X=0.61110000 Y=0.73330000 Z=0.98403333 -10: X=0.26670000 Y=0.87780000 Z=0.31736667 K NPT= 781 R0=.000050000 RMT= 2.33 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.44090000 Y=0.05340000 Z=0.65500000 MULT= 3 ISPLIT= 8 -11: X=0.94660000 Y=0.38750000 Z=0.98833333 -11: X=0.61250000 Y=0.55910000 Z=0.32166667 K NPT= 781 R0=.000050000 RMT= 2.33 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.45490000 Y=0.38970000 Z=0.01323000 MULT= 3 ISPLIT= 8 -12: X=0.61030000 Y=0.06520000 Z=0.34656333 -12: X=0.93480000 Y=0.54510000 Z=0.67989667 K NPT= 781 R0=.000050000 RMT= 2.33 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.13040000 Y=0.19620000 Z=0.21483000 MULT= 3 ISPLIT= 8 -13: X=0.80380000 Y=0.93420000 Z=0.54816333 -13: X=0.06580000 Y=0.86960000 Z=0.88149667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.06920000 Y=0.19130000 Z=0.78733000 MULT= 3 ISPLIT= 8 -14: X=0.80870000 Y=0.87790000 Z=0.12066333 -14: X=0.12210000 Y=0.93080000 Z=0.45399667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.38290000 Y=0.59340000 Z=0.19467000 MULT= 3 ISPLIT= 8 -15: X=0.40660000 Y=0.78950000 Z=0.52800333 -15: X=0.21050000 Y=0.61710000 Z=0.86133667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.27140000 Y=0.66600000 Z=0.34400000 MULT= 3 ISPLIT= 8 -16: X=0.33400000 Y=0.60540000 Z=0.67733333 -16: X=0.39460000 Y=0.72860000 Z=0.01066667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.46510000 Y=0.20230000 Z=0.10687000 MULT= 3 ISPLIT= 8 -17: X=0.79770000 Y=0.26280000 Z=0.44020333 -17: X=0.73720000 Y=0.53490000 Z=0.77353667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.47830000 Y=0.26840000 Z=0.53617000 MULT= 3 ISPLIT= 8 -18: X=0.73160000 Y=0.20990000 Z=0.86950333 -18: X=0.79010000 Y=0.52170000 Z=0.20283667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.05900000 Y=0.05900000 Z=0.00767000 MULT= 3 ISPLIT= 8 -19: X=0.94100000 Y=0.00000000 Z=0.34100333 -19: X=0.00000000 Y=0.94100000 Z=0.67433667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.07340000 Y=0.12230000 Z=0.51467000 MULT= 3 ISPLIT= 8 -20: X=0.87770000 Y=0.95110000 Z=0.84800333 -20: X=0.04890000 Y=0.92660000 Z=0.18133667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.14590000 Y=0.54130000 Z=0.12937000 MULT= 3 ISPLIT= 8 -21: X=0.45870000 Y=0.60460000 Z=0.46270333 -21: X=0.39540000 Y=0.85410000 Z=0.79603667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.13320000 Y=0.59500000 Z=0.55567000 MULT= 3 ISPLIT= 8 -22: X=0.40500000 Y=0.53820000 Z=0.88900333 -22: X=0.46180000 Y=0.86680000 Z=0.22233667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.74230000 Y=0.28630000 Z=0.13497000 MULT= 3 ISPLIT= 8 -23: X=0.71370000 Y=0.45600000 Z=0.46830333 -23: X=0.54400000 Y=0.25770000 Z=0.80163667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.60570000 Y=0.26890000 Z=0.32433000 MULT= 3 ISPLIT= 8 -24: X=0.73110000 Y=0.33680000 Z=0.65766333 -24: X=0.66320000 Y=0.39430000 Z=0.99099667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.77270000 Y=0.03810000 Z=0.26933000 MULT= 3 ISPLIT= 8 -25: X=0.96190000 Y=0.73460000 Z=0.60266333 -25: X=0.26540000 Y=0.22730000 Z=0.93599667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.27380000 Y=0.18670000 Z=0.43300000 MULT= 3 ISPLIT= 8 -26: X=0.81330000 Y=0.08710000 Z=0.76633333 -26: X=0.91290000 Y=0.72620000 Z=0.09966667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.25330000 Y=0.02440000 Z=0.72733000 MULT= 3 ISPLIT= 8 -27: X=0.97560000 Y=0.22890000 Z=0.06066333 -27: X=0.77110000 Y=0.74670000 Z=0.39399667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.26690000 Y=0.07190000 Z=0.23347000 MULT= 3 ISPLIT= 8 -28: X=0.92810000 Y=0.19500000 Z=0.56680333 -28: X=0.80500000 Y=0.73310000 Z=0.90013667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.25770000 Y=0.39160000 Z=0.09647000 MULT= 3 ISPLIT= 8 -29: X=0.60840000 Y=0.86610000 Z=0.42980333 -29: X=0.13390000 Y=0.74230000 Z=0.76313667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.09410000 Y=0.69100000 Z=0.27033000 MULT= 3 ISPLIT= 8 -30: X=0.30900000 Y=0.40310000 Z=0.60366333 -30: X=0.59690000 Y=0.90590000 Z=0.93699667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.60260000 Y=0.75610000 Z=0.23907000 MULT= 3 ISPLIT= 8 -31: X=0.24390000 Y=0.84650000 Z=0.57240333 -31: X=0.15350000 Y=0.39740000 Z=0.90573667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.11840000 Y=0.41260000 Z=0.39560000 MULT= 3 ISPLIT= 8 -32: X=0.58740000 Y=0.70580000 Z=0.72893333 -32: X=0.29420000 Y=0.88160000 Z=0.06226667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -33: X=0.42590000 Y=0.06100000 Z=0.39710000 MULT= 3 ISPLIT= 8 -33: X=0.93900000 Y=0.36490000 Z=0.73043333 -33: X=0.63510000 Y=0.57410000 Z=0.06376667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -34: X=0.58780000 Y=0.53160000 Z=0.57327000 MULT= 3 ISPLIT= 8 -34: X=0.46840000 Y=0.05620000 Z=0.90660333 -34: X=0.94380000 Y=0.41220000 Z=0.23993667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -35: X=0.58620000 Y=0.06920000 Z=0.09587000 MULT= 3 ISPLIT= 8 -35: X=0.93080000 Y=0.51700000 Z=0.42920333 -35: X=0.48300000 Y=0.41380000 Z=0.76253667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -36: X=0.44690000 Y=0.36200000 Z=0.27613000 MULT= 3 ISPLIT= 8 -36: X=0.63800000 Y=0.08490000 Z=0.60946333 -36: X=0.91510000 Y=0.55310000 Z=0.94279667 F NPT= 781 R0=.000100000 RMT= 1.95 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000