P LATTICE,NONEQUIV.ATOMS 20 19 P212121 MODE OF CALC=RELA unit=bohr 16.327234 22.699390 28.859898 90.000000 90.000000 90.000000 ATOM -1: X=0.13410000 Y=0.18020000 Z=0.29190000 MULT= 4 ISPLIT= 8 -1: X=0.36590000 Y=0.81980000 Z=0.79190000 -1: X=0.63410000 Y=0.31980000 Z=0.70810000 -1: X=0.86590000 Y=0.68020000 Z=0.20810000 Te NPT= 781 R0=.000010000 RMT= 1.96 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25530000 Y=0.07410000 Z=0.43600000 MULT= 4 ISPLIT= 8 -2: X=0.24470000 Y=0.92590000 Z=0.93600000 -2: X=0.75530000 Y=0.42590000 Z=0.56400000 -2: X=0.74470000 Y=0.57410000 Z=0.06400000 Te NPT= 781 R0=.000010000 RMT= 1.96 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17800000 Y=0.33720000 Z=0.42940000 MULT= 4 ISPLIT= 8 -3: X=0.32200000 Y=0.66280000 Z=0.92940000 -3: X=0.67800000 Y=0.16280000 Z=0.57060000 -3: X=0.82200000 Y=0.83720000 Z=0.07060000 Se NPT= 781 R0=.000050000 RMT= 1.86 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 -4: X=0.41470000 Y=0.35790000 Z=0.29740000 MULT= 4 ISPLIT= 8 -4: X=0.08530000 Y=0.64210000 Z=0.79740000 -4: X=0.91470000 Y=0.14210000 Z=0.70260000 -4: X=0.58530000 Y=0.85790000 Z=0.20260000 Se NPT= 781 R0=.000050000 RMT= 1.86 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 -5: X=0.29950000 Y=0.24830000 Z=0.19370000 MULT= 4 ISPLIT= 8 -5: X=0.20050000 Y=0.75170000 Z=0.69370000 -5: X=0.79950000 Y=0.25170000 Z=0.80630000 -5: X=0.70050000 Y=0.74830000 Z=0.30630000 Se NPT= 781 R0=.000050000 RMT= 1.86 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=0.44980000 Y=0.11770000 Z=0.36910000 MULT= 4 ISPLIT= 8 -6: X=0.05020000 Y=0.88230000 Z=0.86910000 -6: X=0.94980000 Y=0.38230000 Z=0.63090000 -6: X=0.55020000 Y=0.61770000 Z=0.13090000 Se NPT= 781 R0=.000050000 RMT= 1.86 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=0.29020000 Y=0.25840000 Z=0.68980000 MULT= 4 ISPLIT= 8 -7: X=0.20980000 Y=0.74160000 Z=0.18980000 -7: X=0.79020000 Y=0.24160000 Z=0.31020000 -7: X=0.70980000 Y=0.75840000 Z=0.81020000 As NPT= 781 R0=.000050000 RMT= 1.27 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.02630000 Y=0.28190000 Z=0.01830000 MULT= 4 ISPLIT= 8 -8: X=0.47370000 Y=0.71810000 Z=0.51830000 -8: X=0.52630000 Y=0.21810000 Z=0.98170000 -8: X=0.97370000 Y=0.78190000 Z=0.48170000 As NPT= 781 R0=.000050000 RMT= 1.27 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.13390000 Y=0.63770000 Z=0.21100000 MULT= 4 ISPLIT= 8 -9: X=0.36610000 Y=0.36230000 Z=0.71100000 -9: X=0.63390000 Y=0.86230000 Z=0.78900000 -9: X=0.86610000 Y=0.13770000 Z=0.28900000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.31960000 Y=0.62980000 Z=0.15900000 MULT= 4 ISPLIT= 8 -10: X=0.18040000 Y=0.37020000 Z=0.65900000 -10: X=0.81960000 Y=0.87020000 Z=0.84100000 -10: X=0.68040000 Y=0.12980000 Z=0.34100000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.11980000 Y=0.73800000 Z=0.09990000 MULT= 4 ISPLIT= 8 -11: X=0.38020000 Y=0.26200000 Z=0.59990000 -11: X=0.61980000 Y=0.76200000 Z=0.90010000 -11: X=0.88020000 Y=0.23800000 Z=0.40010000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.38900000 Y=0.14210000 Z=0.71760000 MULT= 4 ISPLIT= 8 -12: X=0.11100000 Y=0.85790000 Z=0.21760000 -12: X=0.88900000 Y=0.35790000 Z=0.28240000 -12: X=0.61100000 Y=0.64210000 Z=0.78240000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.19440000 Y=0.16900000 Z=0.66670000 MULT= 4 ISPLIT= 8 -13: X=0.30560000 Y=0.83100000 Z=0.16670000 -13: X=0.69440000 Y=0.33100000 Z=0.33330000 -13: X=0.80560000 Y=0.66900000 Z=0.83330000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.71110000 Y=0.24000000 Z=0.21970000 MULT= 4 ISPLIT= 8 -14: X=0.78890000 Y=0.76000000 Z=0.71970000 -14: X=0.21110000 Y=0.26000000 Z=0.78030000 -14: X=0.28890000 Y=0.74000000 Z=0.28030000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.14180000 Y=0.21970000 Z=0.07070000 MULT= 4 ISPLIT= 8 -15: X=0.35820000 Y=0.78030000 Z=0.57070000 -15: X=0.64180000 Y=0.28030000 Z=0.92930000 -15: X=0.85820000 Y=0.71970000 Z=0.42930000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.52870000 Y=0.21600000 Z=0.09860000 MULT= 4 ISPLIT= 8 -16: X=0.97130000 Y=0.78400000 Z=0.59860000 -16: X=0.02870000 Y=0.28400000 Z=0.90140000 -16: X=0.47130000 Y=0.71600000 Z=0.40140000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.03090000 Y=0.31020000 Z=0.14460000 MULT= 4 ISPLIT= 8 -17: X=0.46910000 Y=0.68980000 Z=0.64460000 -17: X=0.53090000 Y=0.18980000 Z=0.85540000 -17: X=0.96910000 Y=0.81020000 Z=0.35540000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.13980000 Y=0.35100000 Z=0.00020000 MULT= 4 ISPLIT= 8 -18: X=0.36020000 Y=0.64900000 Z=0.50020000 -18: X=0.63980000 Y=0.14900000 Z=0.99980000 -18: X=0.86020000 Y=0.85100000 Z=0.49980000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.08970000 Y=0.70020000 Z=0.46930000 MULT= 4 ISPLIT= 8 -19: X=0.41030000 Y=0.29980000 Z=0.96930000 -19: X=0.58970000 Y=0.79980000 Z=0.53070000 -19: X=0.91030000 Y=0.20020000 Z=0.03070000 F NPT= 781 R0=.000100000 RMT= 1.20 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=0.41980000 Y=0.16000000 Z=0.02990000 MULT= 4 ISPLIT= 8 -20: X=0.08020000 Y=0.84000000 Z=0.52990000 -20: X=0.91980000 Y=0.34000000 Z=0.97010000 -20: X=0.58020000 Y=0.66000000 Z=0.47010000 F NPT= 781 R0=.000100000 RMT= 1.20 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000