P LATTICE,NONEQUIV.ATOMS 39 2 P-1 MODE OF CALC=RELA unit=bohr 18.061813 18.069372 27.638379 87.260000 80.870000 85.430000 ATOM -1: X=0.15730000 Y=0.69750000 Z=0.02820000 MULT= 2 ISPLIT= 8 -1: X=0.84270000 Y=0.30250000 Z=0.97180000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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 -2: X=0.32830000 Y=0.18500000 Z=0.09210000 MULT= 2 ISPLIT= 8 -2: X=0.67170000 Y=0.81500000 Z=0.90790000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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 -3: X=0.39320000 Y=0.30530000 Z=0.42780000 MULT= 2 ISPLIT= 8 -3: X=0.60680000 Y=0.69470000 Z=0.57220000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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 -4: X=0.26890000 Y=0.06260000 Z=0.75440000 MULT= 2 ISPLIT= 8 -4: X=0.73110000 Y=0.93740000 Z=0.24560000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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 -5: X=0.09170000 Y=0.57440000 Z=0.69120000 MULT= 2 ISPLIT= 8 -5: X=0.90830000 Y=0.42560000 Z=0.30880000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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 -6: X=0.20710000 Y=0.82870000 Z=0.37280000 MULT= 2 ISPLIT= 8 -6: X=0.79290000 Y=0.17130000 Z=0.62720000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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 -7: X=0.52810000 Y=0.56410000 Z=0.16800000 MULT= 2 ISPLIT= 8 -7: X=0.47190000 Y=0.43590000 Z=0.83200000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.81750000 Y=0.11110000 Z=0.10810000 MULT= 2 ISPLIT= 8 -12: X=0.18250000 Y=0.88890000 Z=0.89190000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.31330000 Y=0.16030000 Z=0.58280000 MULT= 2 ISPLIT= 8 -13: X=0.68670000 Y=0.83970000 Z=0.41720000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.53050000 Y=0.07000000 Z=0.17220000 MULT= 2 ISPLIT= 8 -14: X=0.46950000 Y=0.93000000 Z=0.82780000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.10760000 Y=0.27950000 Z=0.20680000 MULT= 2 ISPLIT= 8 -15: X=0.89240000 Y=0.72050000 Z=0.79320000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.59800000 Y=0.20980000 Z=0.52110000 MULT= 2 ISPLIT= 8 -16: X=0.40200000 Y=0.79020000 Z=0.47890000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.27000000 Y=0.07420000 Z=0.41620000 MULT= 2 ISPLIT= 8 -17: X=0.73000000 Y=0.92580000 Z=0.58380000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.23730000 Y=0.01750000 Z=0.23810000 MULT= 2 ISPLIT= 8 -18: X=0.76270000 Y=0.98250000 Z=0.76190000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.12060000 Y=0.73040000 Z=0.53770000 MULT= 2 ISPLIT= 8 -19: X=0.87940000 Y=0.26960000 Z=0.46230000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.13990000 Y=0.34480000 Z=0.38210000 MULT= 2 ISPLIT= 8 -20: X=0.86010000 Y=0.65520000 Z=0.61790000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.04180000 Y=0.56460000 Z=0.17370000 MULT= 2 ISPLIT= 8 -21: X=0.95820000 Y=0.43540000 Z=0.82630000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.03980000 Y=0.15010000 Z=0.86310000 MULT= 2 ISPLIT= 8 -22: X=0.96020000 Y=0.84990000 Z=0.13690000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.33170000 Y=0.20160000 Z=0.90340000 MULT= 2 ISPLIT= 8 -23: X=0.66830000 Y=0.79840000 Z=0.09660000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.56480000 Y=0.10570000 Z=0.35320000 MULT= 2 ISPLIT= 8 -24: X=0.43520000 Y=0.89430000 Z=0.64680000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.04720000 Y=0.62920000 Z=0.35860000 MULT= 2 ISPLIT= 8 -25: X=0.95280000 Y=0.37080000 Z=0.64140000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.84720000 Y=0.16710000 Z=0.28730000 MULT= 2 ISPLIT= 8 -26: X=0.15280000 Y=0.83290000 Z=0.71270000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.79080000 Y=0.40310000 Z=0.14640000 MULT= 2 ISPLIT= 8 -27: X=0.20920000 Y=0.59690000 Z=0.85360000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.21610000 Y=0.43960000 Z=0.54970000 MULT= 2 ISPLIT= 8 -28: X=0.78390000 Y=0.56040000 Z=0.45030000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.39530000 Y=0.32640000 Z=0.23490000 MULT= 2 ISPLIT= 8 -29: X=0.60470000 Y=0.67360000 Z=0.76510000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.03820000 Y=0.09090000 Z=0.67490000 MULT= 2 ISPLIT= 8 -30: X=0.96180000 Y=0.90910000 Z=0.32510000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.23800000 Y=0.34170000 Z=0.74270000 MULT= 2 ISPLIT= 8 -31: X=0.76200000 Y=0.65830000 Z=0.25730000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.26810000 Y=0.72330000 Z=0.19020000 MULT= 2 ISPLIT= 8 -32: X=0.73190000 Y=0.27670000 Z=0.80980000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -33: X=0.07880000 Y=0.21510000 Z=0.03560000 MULT= 2 ISPLIT= 8 -33: X=0.92120000 Y=0.78490000 Z=0.96440000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -34: X=0.21870000 Y=0.95120000 Z=0.06310000 MULT= 2 ISPLIT= 8 -34: X=0.78130000 Y=0.04880000 Z=0.93690000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -35: X=0.62780000 Y=0.39860000 Z=0.32510000 MULT= 2 ISPLIT= 8 -35: X=0.37220000 Y=0.60140000 Z=0.67490000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -36: X=0.52060000 Y=0.17850000 Z=0.71570000 MULT= 2 ISPLIT= 8 -36: X=0.47940000 Y=0.82150000 Z=0.28430000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -37: X=0.34040000 Y=0.56790000 Z=0.35240000 MULT= 2 ISPLIT= 8 -37: X=0.65960000 Y=0.43210000 Z=0.64760000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -38: X=0.30360000 Y=0.45380000 Z=0.04390000 MULT= 2 ISPLIT= 8 -38: X=0.69640000 Y=0.54620000 Z=0.95610000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -39: X=0.56480000 Y=0.30210000 Z=0.01950000 MULT= 2 ISPLIT= 8 -39: X=0.43520000 Y=0.69790000 Z=0.98050000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000