P LATTICE,NONEQUIV.ATOMS 34 19 P212121 MODE OF CALC=RELA unit=bohr 11.695893 19.642380 53.708662 90.000000 90.000000 90.000000 ATOM -1: X=0.01420000 Y=0.66190000 Z=0.12530000 MULT= 4 ISPLIT= 8 -1: X=0.48580000 Y=0.33810000 Z=0.62530000 -1: X=0.51420000 Y=0.83810000 Z=0.87470000 -1: X=0.98580000 Y=0.16190000 Z=0.37470000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -2: X=0.52370000 Y=0.34210000 Z=0.12420000 MULT= 4 ISPLIT= 8 -2: X=0.97630000 Y=0.65790000 Z=0.62420000 -2: X=0.02370000 Y=0.15790000 Z=0.87580000 -2: X=0.47630000 Y=0.84210000 Z=0.37580000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -3: X=0.48880000 Y=0.16180000 Z=0.37960000 MULT= 4 ISPLIT= 8 -3: X=0.01120000 Y=0.83820000 Z=0.87960000 -3: X=0.98880000 Y=0.33820000 Z=0.62040000 -3: X=0.51120000 Y=0.66180000 Z=0.12040000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -4: X=0.01980000 Y=0.34310000 Z=0.13450000 MULT= 4 ISPLIT= 8 -4: X=0.48020000 Y=0.65690000 Z=0.63450000 -4: X=0.51980000 Y=0.15690000 Z=0.86550000 -4: X=0.98020000 Y=0.84310000 Z=0.36550000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -5: X=0.45760000 Y=0.46680000 Z=0.32650000 MULT= 4 ISPLIT= 8 -5: X=0.04240000 Y=0.53320000 Z=0.82650000 -5: X=0.95760000 Y=0.03320000 Z=0.67350000 -5: X=0.54240000 Y=0.96680000 Z=0.17350000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -6: X=0.09430000 Y=0.48640000 Z=0.33040000 MULT= 4 ISPLIT= 8 -6: X=0.40570000 Y=0.51360000 Z=0.83040000 -6: X=0.59430000 Y=0.01360000 Z=0.66960000 -6: X=0.90570000 Y=0.98640000 Z=0.16960000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -7: X=0.10790000 Y=0.63510000 Z=0.27220000 MULT= 4 ISPLIT= 8 -7: X=0.39210000 Y=0.36490000 Z=0.77220000 -7: X=0.60790000 Y=0.86490000 Z=0.72780000 -7: X=0.89210000 Y=0.13510000 Z=0.22780000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -8: X=0.52650000 Y=0.11070000 Z=0.23320000 MULT= 4 ISPLIT= 8 -8: X=0.97350000 Y=0.88930000 Z=0.73320000 -8: X=0.02650000 Y=0.38930000 Z=0.76680000 -8: X=0.47350000 Y=0.61070000 Z=0.26680000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -9: X=0.49350000 Y=0.07830000 Z=0.74610000 MULT= 4 ISPLIT= 8 -9: X=0.00650000 Y=0.92170000 Z=0.24610000 -9: X=0.99350000 Y=0.42170000 Z=0.25390000 -9: X=0.50650000 Y=0.57830000 Z=0.75390000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -10: X=0.25300000 Y=0.51120000 Z=0.20940000 MULT= 4 ISPLIT= 8 -10: X=0.24700000 Y=0.48880000 Z=0.70940000 -10: X=0.75300000 Y=0.98880000 Z=0.79060000 -10: X=0.74700000 Y=0.01120000 Z=0.29060000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -11: X=0.24310000 Y=0.30490000 Z=0.29310000 MULT= 4 ISPLIT= 8 -11: X=0.25690000 Y=0.69510000 Z=0.79310000 -11: X=0.74310000 Y=0.19510000 Z=0.70690000 -11: X=0.75690000 Y=0.80490000 Z=0.20690000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -12: X=0.49800000 Y=0.39090000 Z=0.24770000 MULT= 4 ISPLIT= 8 -12: X=0.00200000 Y=0.60910000 Z=0.74770000 -12: X=0.99800000 Y=0.10910000 Z=0.75230000 -12: X=0.50200000 Y=0.89090000 Z=0.25230000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -13: X=0.09800000 Y=0.01640000 Z=0.58100000 MULT= 4 ISPLIT= 8 -13: X=0.40200000 Y=0.98360000 Z=0.08100000 -13: X=0.59800000 Y=0.48360000 Z=0.41900000 -13: X=0.90200000 Y=0.51640000 Z=0.91900000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.03670000 Y=0.00170000 Z=0.07440000 MULT= 4 ISPLIT= 8 -14: X=0.46330000 Y=0.99830000 Z=0.57440000 -14: X=0.53670000 Y=0.49830000 Z=0.92560000 -14: X=0.96330000 Y=0.50170000 Z=0.42560000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.46940000 Y=0.11270000 Z=0.50580000 MULT= 4 ISPLIT= 8 -15: X=0.03060000 Y=0.88730000 Z=0.00580000 -15: X=0.96940000 Y=0.38730000 Z=0.49420000 -15: X=0.53060000 Y=0.61270000 Z=0.99420000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.09900000 Y=0.13730000 Z=0.51570000 MULT= 4 ISPLIT= 8 -16: X=0.40100000 Y=0.86270000 Z=0.01570000 -16: X=0.59900000 Y=0.36270000 Z=0.48430000 -16: X=0.90100000 Y=0.63730000 Z=0.98430000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.25590000 Y=0.17800000 Z=0.05250000 MULT= 4 ISPLIT= 8 -17: X=0.24410000 Y=0.82200000 Z=0.55250000 -17: X=0.75590000 Y=0.32200000 Z=0.94750000 -17: X=0.74410000 Y=0.67800000 Z=0.44750000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.01670000 Y=0.11320000 Z=0.00120000 MULT= 4 ISPLIT= 8 -18: X=0.48330000 Y=0.88680000 Z=0.50120000 -18: X=0.51670000 Y=0.38680000 Z=0.99880000 -18: X=0.98330000 Y=0.61320000 Z=0.49880000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.76360000 Y=0.49440000 Z=0.04140000 MULT= 4 ISPLIT= 8 -19: X=0.73640000 Y=0.50560000 Z=0.54140000 -19: X=0.26360000 Y=0.00560000 Z=0.95860000 -19: X=0.23640000 Y=0.99440000 Z=0.45860000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.51140000 Y=0.08020000 Z=0.00840000 MULT= 4 ISPLIT= 8 -20: X=0.98860000 Y=0.91980000 Z=0.50840000 -20: X=0.01140000 Y=0.41980000 Z=0.99160000 -20: X=0.48860000 Y=0.58020000 Z=0.49160000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.26570000 Y=0.48060000 Z=0.27480000 MULT= 4 ISPLIT= 8 -21: X=0.23430000 Y=0.51940000 Z=0.77480000 -21: X=0.76570000 Y=0.01940000 Z=0.72520000 -21: X=0.73430000 Y=0.98060000 Z=0.22520000 I NPT= 781 R0=.000010000 RMT= 1.83 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.23960000 Y=0.01070000 Z=0.02480000 MULT= 4 ISPLIT= 8 -22: X=0.26040000 Y=0.98930000 Z=0.52480000 -22: X=0.73960000 Y=0.48930000 Z=0.97520000 -22: X=0.76040000 Y=0.51070000 Z=0.47520000 I NPT= 781 R0=.000010000 RMT= 1.83 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.27960000 Y=0.21130000 Z=0.65220000 MULT= 4 ISPLIT= 8 -23: X=0.22040000 Y=0.78870000 Z=0.15220000 -23: X=0.77960000 Y=0.28870000 Z=0.34780000 -23: X=0.72040000 Y=0.71130000 Z=0.84780000 N NPT= 781 R0=.000100000 RMT= 0.93 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=0.69460000 Y=0.20710000 Z=0.10350000 MULT= 4 ISPLIT= 8 -24: X=0.80540000 Y=0.79290000 Z=0.60350000 -24: X=0.19460000 Y=0.29290000 Z=0.89650000 -24: X=0.30540000 Y=0.70710000 Z=0.39650000 N NPT= 781 R0=.000100000 RMT= 0.93 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=0.27930000 Y=0.29730000 Z=0.40350000 MULT= 4 ISPLIT= 8 -25: X=0.22070000 Y=0.70270000 Z=0.90350000 -25: X=0.77930000 Y=0.20270000 Z=0.59650000 -25: X=0.72070000 Y=0.79730000 Z=0.09650000 N NPT= 781 R0=.000100000 RMT= 0.93 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=0.20210000 Y=0.24860000 Z=0.17230000 MULT= 4 ISPLIT= 8 -26: X=0.29790000 Y=0.75140000 Z=0.67230000 -26: X=0.70210000 Y=0.25140000 Z=0.82770000 -26: X=0.79790000 Y=0.74860000 Z=0.32770000 N NPT= 781 R0=.000100000 RMT= 0.93 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=0.26370000 Y=0.50460000 Z=0.10490000 MULT= 4 ISPLIT= 8 -27: X=0.23630000 Y=0.49540000 Z=0.60490000 -27: X=0.76370000 Y=0.99540000 Z=0.89510000 -27: X=0.73630000 Y=0.00460000 Z=0.39510000 N NPT= 781 R0=.000100000 RMT= 0.93 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=0.23660000 Y=0.01330000 Z=0.35340000 MULT= 4 ISPLIT= 8 -28: X=0.26340000 Y=0.98670000 Z=0.85340000 -28: X=0.73660000 Y=0.48670000 Z=0.64660000 -28: X=0.76340000 Y=0.51330000 Z=0.14660000 N NPT= 781 R0=.000100000 RMT= 0.93 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=0.26260000 Y=0.23470000 Z=0.68870000 MULT= 4 ISPLIT= 8 -29: X=0.23740000 Y=0.76530000 Z=0.18870000 -29: X=0.76260000 Y=0.26530000 Z=0.31130000 -29: X=0.73740000 Y=0.73470000 Z=0.81130000 O NPT= 781 R0=.000100000 RMT= 0.98 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 -30: X=0.73930000 Y=0.23210000 Z=0.06940000 MULT= 4 ISPLIT= 8 -30: X=0.76070000 Y=0.76790000 Z=0.56940000 -30: X=0.23930000 Y=0.26790000 Z=0.93060000 -30: X=0.26070000 Y=0.73210000 Z=0.43060000 O NPT= 781 R0=.000100000 RMT= 0.98 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 -31: X=0.26290000 Y=0.27320000 Z=0.43790000 MULT= 4 ISPLIT= 8 -31: X=0.23710000 Y=0.72680000 Z=0.93790000 -31: X=0.76290000 Y=0.22680000 Z=0.56210000 -31: X=0.73710000 Y=0.77320000 Z=0.06210000 O NPT= 781 R0=.000100000 RMT= 0.98 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 -32: X=0.22370000 Y=0.15920000 Z=0.15560000 MULT= 4 ISPLIT= 8 -32: X=0.27630000 Y=0.84080000 Z=0.65560000 -32: X=0.72370000 Y=0.34080000 Z=0.84440000 -32: X=0.77630000 Y=0.65920000 Z=0.34440000 O NPT= 781 R0=.000100000 RMT= 0.98 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 -33: X=0.24950000 Y=0.49960000 Z=0.06800000 MULT= 4 ISPLIT= 8 -33: X=0.25050000 Y=0.50040000 Z=0.56800000 -33: X=0.74950000 Y=0.00040000 Z=0.93200000 -33: X=0.75050000 Y=0.99960000 Z=0.43200000 O NPT= 781 R0=.000100000 RMT= 0.98 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 -34: X=0.25030000 Y=0.02190000 Z=0.31630000 MULT= 4 ISPLIT= 8 -34: X=0.24970000 Y=0.97810000 Z=0.81630000 -34: X=0.75030000 Y=0.47810000 Z=0.68370000 -34: X=0.74970000 Y=0.52190000 Z=0.18370000 O NPT= 781 R0=.000100000 RMT= 0.98 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000