P LATTICE,NONEQUIV.ATOMS 10 19 P212121 MODE OF CALC=RELA unit=bohr 8.258103 30.235618 32.578879 90.000000 90.000000 90.000000 ATOM -1: X=0.74130000 Y=0.39550000 Z=0.09610000 MULT= 4 ISPLIT= 8 -1: X=0.75870000 Y=0.60450000 Z=0.59610000 -1: X=0.24130000 Y=0.10450000 Z=0.90390000 -1: X=0.25870000 Y=0.89550000 Z=0.40390000 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=0.25890000 Y=0.04050000 Z=0.16730000 MULT= 4 ISPLIT= 8 -2: X=0.24110000 Y=0.95950000 Z=0.66730000 -2: X=0.75890000 Y=0.45950000 Z=0.83270000 -2: X=0.74110000 Y=0.54050000 Z=0.33270000 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=0.25600000 Y=0.62830000 Z=0.02840000 MULT= 4 ISPLIT= 8 -3: X=0.24400000 Y=0.37170000 Z=0.52840000 -3: X=0.75600000 Y=0.87170000 Z=0.97160000 -3: X=0.74400000 Y=0.12830000 Z=0.47160000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23770000 Y=0.28010000 Z=0.29530000 MULT= 4 ISPLIT= 8 -4: X=0.26230000 Y=0.71990000 Z=0.79530000 -4: X=0.73770000 Y=0.21990000 Z=0.70470000 -4: X=0.76230000 Y=0.78010000 Z=0.20470000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.26960000 Y=0.17150000 Z=0.59490000 MULT= 4 ISPLIT= 8 -5: X=0.23040000 Y=0.82850000 Z=0.09490000 -5: X=0.76960000 Y=0.32850000 Z=0.40510000 -5: X=0.73040000 Y=0.67150000 Z=0.90510000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.20980000 Y=0.23670000 Z=0.05210000 MULT= 4 ISPLIT= 8 -6: X=0.29020000 Y=0.76330000 Z=0.55210000 -6: X=0.70980000 Y=0.26330000 Z=0.94790000 -6: X=0.79020000 Y=0.73670000 Z=0.44790000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.25350000 Y=0.09790000 Z=0.36790000 MULT= 4 ISPLIT= 8 -7: X=0.24650000 Y=0.90210000 Z=0.86790000 -7: X=0.75350000 Y=0.40210000 Z=0.63210000 -7: X=0.74650000 Y=0.59790000 Z=0.13210000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.24700000 Y=0.43520000 Z=0.22860000 MULT= 4 ISPLIT= 8 -8: X=0.25300000 Y=0.56480000 Z=0.72860000 -8: X=0.74700000 Y=0.06480000 Z=0.77140000 -8: X=0.75300000 Y=0.93520000 Z=0.27140000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.74710000 Y=0.02920000 Z=0.02500000 MULT= 4 ISPLIT= 8 -9: X=0.75290000 Y=0.97080000 Z=0.52500000 -9: X=0.24710000 Y=0.47080000 Z=0.97500000 -9: X=0.25290000 Y=0.52920000 Z=0.47500000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.21590000 Y=0.70880000 Z=0.30920000 MULT= 4 ISPLIT= 8 -10: X=0.28410000 Y=0.29120000 Z=0.80920000 -10: X=0.71590000 Y=0.79120000 Z=0.69080000 -10: X=0.78410000 Y=0.20880000 Z=0.19080000 Se NPT= 781 R0=.000050000 RMT= 2.39 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000