P LATTICE,NONEQUIV.ATOMS 10 19 P212121 MODE OF CALC=RELA unit=bohr 12.730329 14.038020 40.823754 90.000000 90.000000 90.000000 ATOM -1: X=0.12370000 Y=0.52090000 Z=0.00440000 MULT= 4 ISPLIT= 8 -1: X=0.37630000 Y=0.47910000 Z=0.50440000 -1: X=0.62370000 Y=0.97910000 Z=0.99560000 -1: X=0.87630000 Y=0.02090000 Z=0.49560000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -2: X=0.21680000 Y=0.67880000 Z=0.24892000 MULT= 4 ISPLIT= 8 -2: X=0.28320000 Y=0.32120000 Z=0.74892000 -2: X=0.71680000 Y=0.82120000 Z=0.75108000 -2: X=0.78320000 Y=0.17880000 Z=0.25108000 Y NPT= 781 R0=.000010000 RMT= 2.50000 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=0.32390000 Y=0.05160000 Z=0.61050000 MULT= 4 ISPLIT= 8 -3: X=0.17610000 Y=0.94840000 Z=0.11050000 -3: X=0.82390000 Y=0.44840000 Z=0.38950000 -3: X=0.67610000 Y=0.55160000 Z=0.88950000 P NPT= 781 R0=.000100000 RMT= 1.82 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 -4: X=0.30870000 Y=0.17200000 Z=0.16480000 MULT= 4 ISPLIT= 8 -4: X=0.19130000 Y=0.82800000 Z=0.66480000 -4: X=0.80870000 Y=0.32800000 Z=0.83520000 -4: X=0.69130000 Y=0.67200000 Z=0.33520000 P NPT= 781 R0=.000100000 RMT= 1.82 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 -5: X=0.07740000 Y=0.36590000 Z=0.33084000 MULT= 4 ISPLIT= 8 -5: X=0.42260000 Y=0.63410000 Z=0.83084000 -5: X=0.57740000 Y=0.13410000 Z=0.66916000 -5: X=0.92260000 Y=0.86590000 Z=0.16916000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.06700000 Y=0.37260000 Z=0.16815000 MULT= 4 ISPLIT= 8 -6: X=0.43300000 Y=0.62740000 Z=0.66815000 -6: X=0.56700000 Y=0.12740000 Z=0.83185000 -6: X=0.93300000 Y=0.87260000 Z=0.33185000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.36890000 Y=0.04980000 Z=0.25662000 MULT= 4 ISPLIT= 8 -7: X=0.13110000 Y=0.95020000 Z=0.75662000 -7: X=0.86890000 Y=0.45020000 Z=0.74338000 -7: X=0.63110000 Y=0.54980000 Z=0.24338000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.58870000 Y=0.26270000 Z=0.12731000 MULT= 4 ISPLIT= 8 -8: X=0.91130000 Y=0.73730000 Z=0.62731000 -8: X=0.08870000 Y=0.23730000 Z=0.87269000 -8: X=0.41130000 Y=0.76270000 Z=0.37269000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.10840000 Y=0.26610000 Z=0.61916000 MULT= 4 ISPLIT= 8 -9: X=0.39160000 Y=0.73390000 Z=0.11916000 -9: X=0.60840000 Y=0.23390000 Z=0.38084000 -9: X=0.89160000 Y=0.76610000 Z=0.88084000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.11900000 Y=0.04080000 Z=0.01771000 MULT= 4 ISPLIT= 8 -10: X=0.38100000 Y=0.95920000 Z=0.51771000 -10: X=0.61900000 Y=0.45920000 Z=0.98229000 -10: X=0.88100000 Y=0.54080000 Z=0.48229000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000