H LATTICE,NONEQUIV.ATOMS 26 159 P31c MODE OF CALC=RELA unit=bohr 34.812535 34.812535 19.662600 90.000000 90.000000120.000000 ATOM -1: X=0.21826000 Y=0.08183000 Z=0.37963000 MULT= 6 ISPLIT= 8 -1: X=0.91817000 Y=0.13643000 Z=0.37963000 -1: X=0.08183000 Y=0.21826000 Z=0.87963000 -1: X=0.86357000 Y=0.78174000 Z=0.37963000 -1: X=0.78174000 Y=0.86357000 Z=0.87963000 -1: X=0.13643000 Y=0.91817000 Z=0.87963000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.14390000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.64390000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22648000 Y=0.15169000 Z=0.03430000 MULT= 6 ISPLIT= 8 -3: X=0.84831000 Y=0.07479000 Z=0.03430000 -3: X=0.15169000 Y=0.22648000 Z=0.53430000 -3: X=0.92521000 Y=0.77352000 Z=0.03430000 -3: X=0.77352000 Y=0.92521000 Z=0.53430000 -3: X=0.07479000 Y=0.84831000 Z=0.53430000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18643000 Y=0.43797000 Z=0.29718000 MULT= 6 ISPLIT= 8 -4: X=0.56203000 Y=0.74846000 Z=0.29718000 -4: X=0.43797000 Y=0.18643000 Z=0.79718000 -4: X=0.25154000 Y=0.81357000 Z=0.29718000 -4: X=0.81357000 Y=0.25154000 Z=0.79718000 -4: X=0.74846000 Y=0.56203000 Z=0.79718000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.45158000 Y=0.26468000 Z=0.45453000 MULT= 6 ISPLIT= 8 -5: X=0.73532000 Y=0.18690000 Z=0.45453000 -5: X=0.26468000 Y=0.45158000 Z=0.95453000 -5: X=0.81310000 Y=0.54842000 Z=0.45453000 -5: X=0.54842000 Y=0.81310000 Z=0.95453000 -5: X=0.18690000 Y=0.73532000 Z=0.95453000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.18840000 MULT= 2 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.68840000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.10129000 Y=0.57227000 Z=0.45872000 MULT= 6 ISPLIT= 8 -7: X=0.42773000 Y=0.52902000 Z=0.45872000 -7: X=0.57227000 Y=0.10129000 Z=0.95872000 -7: X=0.47098000 Y=0.89871000 Z=0.45872000 -7: X=0.89871000 Y=0.47098000 Z=0.95872000 -7: X=0.52902000 Y=0.42773000 Z=0.95872000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.61400000 MULT= 2 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.11400000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.32674000 Y=0.01906000 Z=0.09813000 MULT= 6 ISPLIT= 8 -9: X=0.98094000 Y=0.30768000 Z=0.09813000 -9: X=0.01906000 Y=0.32674000 Z=0.59813000 -9: X=0.69232000 Y=0.67326000 Z=0.09813000 -9: X=0.67326000 Y=0.69232000 Z=0.59813000 -9: X=0.30768000 Y=0.98094000 Z=0.59813000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.51844000 Y=0.12408000 Z=0.29913000 MULT= 6 ISPLIT= 8 -10: X=0.87592000 Y=0.39436000 Z=0.29913000 -10: X=0.12408000 Y=0.51844000 Z=0.79913000 -10: X=0.60564000 Y=0.48156000 Z=0.29913000 -10: X=0.48156000 Y=0.60564000 Z=0.79913000 -10: X=0.39436000 Y=0.87592000 Z=0.79913000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.32639000 Y=0.34395000 Z=0.22830000 MULT= 6 ISPLIT= 8 -11: X=0.65605000 Y=0.98244000 Z=0.22830000 -11: X=0.34395000 Y=0.32639000 Z=0.72830000 -11: X=0.01756000 Y=0.67361000 Z=0.22830000 -11: X=0.67361000 Y=0.01756000 Z=0.72830000 -11: X=0.98244000 Y=0.65605000 Z=0.72830000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.43882000 Y=0.23581000 Z=0.12000000 MULT= 6 ISPLIT= 8 -12: X=0.76419000 Y=0.20301000 Z=0.12000000 -12: X=0.23581000 Y=0.43882000 Z=0.62000000 -12: X=0.79699000 Y=0.56118000 Z=0.12000000 -12: X=0.56118000 Y=0.79699000 Z=0.62000000 -12: X=0.20301000 Y=0.76419000 Z=0.62000000 Mo NPT= 781 R0=.000010000 RMT= 1.85 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.10589000 Y=0.22880000 Z=0.21370000 MULT= 6 ISPLIT= 8 -13: X=0.77120000 Y=0.87709000 Z=0.21370000 -13: X=0.22880000 Y=0.10589000 Z=0.71370000 -13: X=0.12291000 Y=0.89411000 Z=0.21370000 -13: X=0.89411000 Y=0.12291000 Z=0.71370000 -13: X=0.87709000 Y=0.77120000 Z=0.71370000 Mo NPT= 781 R0=.000010000 RMT= 1.85 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.10711000 Y=0.54825000 Z=0.12440000 MULT= 6 ISPLIT= 8 -14: X=0.45175000 Y=0.55886000 Z=0.12440000 -14: X=0.54825000 Y=0.10711000 Z=0.62440000 -14: X=0.44114000 Y=0.89289000 Z=0.12440000 -14: X=0.89289000 Y=0.44114000 Z=0.62440000 -14: X=0.55886000 Y=0.45175000 Z=0.62440000 Mo NPT= 781 R0=.000010000 RMT= 1.85 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.26990000 Y=0.39030000 Z=0.49800000 MULT= 6 ISPLIT= 8 -15: X=0.60970000 Y=0.87960000 Z=0.49800000 -15: X=0.39030000 Y=0.26990000 Z=0.99800000 -15: X=0.12040000 Y=0.73010000 Z=0.49800000 -15: X=0.73010000 Y=0.12040000 Z=0.99800000 -15: X=0.87960000 Y=0.60970000 Z=0.99800000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.16320000 Y=0.17880000 Z=0.28600000 MULT= 6 ISPLIT= 8 -16: X=0.82120000 Y=0.98440000 Z=0.28600000 -16: X=0.17880000 Y=0.16320000 Z=0.78600000 -16: X=0.01560000 Y=0.83680000 Z=0.28600000 -16: X=0.83680000 Y=0.01560000 Z=0.78600000 -16: X=0.98440000 Y=0.82120000 Z=0.78600000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.48040000 Y=0.17140000 Z=0.04400000 MULT= 6 ISPLIT= 8 -17: X=0.82860000 Y=0.30900000 Z=0.04400000 -17: X=0.17140000 Y=0.48040000 Z=0.54400000 -17: X=0.69100000 Y=0.51960000 Z=0.04400000 -17: X=0.51960000 Y=0.69100000 Z=0.54400000 -17: X=0.30900000 Y=0.82860000 Z=0.54400000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.07300000 Y=0.27590000 Z=0.34600000 MULT= 6 ISPLIT= 8 -18: X=0.72410000 Y=0.79710000 Z=0.34600000 -18: X=0.27590000 Y=0.07300000 Z=0.84600000 -18: X=0.20290000 Y=0.92700000 Z=0.34600000 -18: X=0.92700000 Y=0.20290000 Z=0.84600000 -18: X=0.79710000 Y=0.72410000 Z=0.84600000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.35200000 Y=0.51500000 Z=0.21400000 MULT= 6 ISPLIT= 8 -19: X=0.48500000 Y=0.83700000 Z=0.21400000 -19: X=0.51500000 Y=0.35200000 Z=0.71400000 -19: X=0.16300000 Y=0.64800000 Z=0.21400000 -19: X=0.64800000 Y=0.16300000 Z=0.71400000 -19: X=0.83700000 Y=0.48500000 Z=0.71400000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.01180000 Y=0.15080000 Z=0.12700000 MULT= 6 ISPLIT= 8 -20: X=0.84920000 Y=0.86100000 Z=0.12700000 -20: X=0.15080000 Y=0.01180000 Z=0.62700000 -20: X=0.13900000 Y=0.98820000 Z=0.12700000 -20: X=0.98820000 Y=0.13900000 Z=0.62700000 -20: X=0.86100000 Y=0.84920000 Z=0.62700000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.52350000 Y=0.32900000 Z=0.20600000 MULT= 6 ISPLIT= 8 -21: X=0.67100000 Y=0.19450000 Z=0.20600000 -21: X=0.32900000 Y=0.52350000 Z=0.70600000 -21: X=0.80550000 Y=0.47650000 Z=0.20600000 -21: X=0.47650000 Y=0.80550000 Z=0.70600000 -21: X=0.19450000 Y=0.67100000 Z=0.70600000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.18150000 Y=0.31390000 Z=0.09700000 MULT= 6 ISPLIT= 8 -22: X=0.68610000 Y=0.86760000 Z=0.09700000 -22: X=0.31390000 Y=0.18150000 Z=0.59700000 -22: X=0.13240000 Y=0.81850000 Z=0.09700000 -22: X=0.81850000 Y=0.13240000 Z=0.59700000 -22: X=0.86760000 Y=0.68610000 Z=0.59700000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.35750000 Y=0.16610000 Z=0.24000000 MULT= 6 ISPLIT= 8 -23: X=0.83390000 Y=0.19140000 Z=0.24000000 -23: X=0.16610000 Y=0.35750000 Z=0.74000000 -23: X=0.80860000 Y=0.64250000 Z=0.24000000 -23: X=0.64250000 Y=0.80860000 Z=0.74000000 -23: X=0.19140000 Y=0.83390000 Z=0.74000000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.03590000 Y=0.46060000 Z=0.23600000 MULT= 6 ISPLIT= 8 -24: X=0.53940000 Y=0.57530000 Z=0.23600000 -24: X=0.46060000 Y=0.03590000 Z=0.73600000 -24: X=0.42470000 Y=0.96410000 Z=0.23600000 -24: X=0.96410000 Y=0.42470000 Z=0.73600000 -24: X=0.57530000 Y=0.53940000 Z=0.73600000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.18710000 Y=0.53330000 Z=0.04300000 MULT= 6 ISPLIT= 8 -25: X=0.46670000 Y=0.65380000 Z=0.04300000 -25: X=0.53330000 Y=0.18710000 Z=0.54300000 -25: X=0.34620000 Y=0.81290000 Z=0.04300000 -25: X=0.81290000 Y=0.34620000 Z=0.54300000 -25: X=0.65380000 Y=0.46670000 Z=0.54300000 N NPT= 781 R0=.000100000 RMT= 1.59 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=0.58400000 Y=0.05800000 Z=0.49700000 MULT= 6 ISPLIT= 8 -26: X=0.94200000 Y=0.52600000 Z=0.49700000 -26: X=0.05800000 Y=0.58400000 Z=0.99700000 -26: X=0.47400000 Y=0.41600000 Z=0.49700000 -26: X=0.41600000 Y=0.47400000 Z=0.99700000 -26: X=0.52600000 Y=0.94200000 Z=0.99700000 N NPT= 781 R0=.000100000 RMT= 1.59 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000