P LATTICE,NONEQUIV.ATOMS 28 19 P212121 MODE OF CALC=RELA unit=bohr 22.385129 22.655549 41.565093 90.000000 90.000000 90.000000 ATOM -1: X=0.09370000 Y=0.13540000 Z=0.25895000 MULT= 4 ISPLIT= 8 -1: X=0.40630000 Y=0.86460000 Z=0.75895000 -1: X=0.59370000 Y=0.36460000 Z=0.74105000 -1: X=0.90630000 Y=0.63540000 Z=0.24105000 Se NPT= 781 R0=.000050000 RMT= 2.12 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 -2: X=0.10516000 Y=0.27744000 Z=0.33693000 MULT= 4 ISPLIT= 8 -2: X=0.39484000 Y=0.72256000 Z=0.83693000 -2: X=0.60516000 Y=0.22256000 Z=0.66307000 -2: X=0.89484000 Y=0.77744000 Z=0.16307000 Se NPT= 781 R0=.000050000 RMT= 2.12 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 -3: X=0.29479000 Y=0.29485000 Z=0.34395000 MULT= 4 ISPLIT= 8 -3: X=0.20521000 Y=0.70515000 Z=0.84395000 -3: X=0.79479000 Y=0.20515000 Z=0.65605000 -3: X=0.70521000 Y=0.79485000 Z=0.15605000 Se NPT= 781 R0=.000050000 RMT= 2.12 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=0.32757000 Y=0.43643000 Z=0.26517000 MULT= 4 ISPLIT= 8 -4: X=0.17243000 Y=0.56357000 Z=0.76517000 -4: X=0.82757000 Y=0.06357000 Z=0.73483000 -4: X=0.67243000 Y=0.93643000 Z=0.23483000 Se NPT= 781 R0=.000050000 RMT= 2.12 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=0.15512000 Y=0.42029000 Z=0.20930000 MULT= 4 ISPLIT= 8 -5: X=0.34488000 Y=0.57971000 Z=0.70930000 -5: X=0.65512000 Y=0.07971000 Z=0.79070000 -5: X=0.84488000 Y=0.92029000 Z=0.29070000 Se NPT= 781 R0=.000050000 RMT= 2.12 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=0.16508000 Y=0.24276000 Z=0.17391000 MULT= 4 ISPLIT= 8 -6: X=0.33492000 Y=0.75724000 Z=0.67391000 -6: X=0.66508000 Y=0.25724000 Z=0.82609000 -6: X=0.83492000 Y=0.74276000 Z=0.32609000 Se NPT= 781 R0=.000050000 RMT= 2.12 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=0.25660000 Y=0.01797000 Z=0.28310000 MULT= 4 ISPLIT= 8 -7: X=0.24340000 Y=0.98203000 Z=0.78310000 -7: X=0.75660000 Y=0.48203000 Z=0.71690000 -7: X=0.74340000 Y=0.51797000 Z=0.21690000 Se NPT= 781 R0=.000050000 RMT= 2.12 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=0.37893000 Y=0.05741000 Z=0.20573000 MULT= 4 ISPLIT= 8 -8: X=0.12107000 Y=0.94259000 Z=0.70573000 -8: X=0.87893000 Y=0.44259000 Z=0.79427000 -8: X=0.62107000 Y=0.55741000 Z=0.29427000 Se NPT= 781 R0=.000050000 RMT= 2.12 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=0.50250000 Y=0.18748000 Z=0.25118000 MULT= 4 ISPLIT= 8 -9: X=0.99750000 Y=0.81252000 Z=0.75118000 -9: X=0.00250000 Y=0.31252000 Z=0.74882000 -9: X=0.49750000 Y=0.68748000 Z=0.24882000 Se NPT= 781 R0=.000050000 RMT= 2.12 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=0.45851000 Y=0.34287000 Z=0.19659000 MULT= 4 ISPLIT= 8 -10: X=0.04149000 Y=0.65713000 Z=0.69659000 -10: X=0.95851000 Y=0.15713000 Z=0.80341000 -10: X=0.54149000 Y=0.84287000 Z=0.30341000 Se NPT= 781 R0=.000050000 RMT= 2.12 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 -11: X=0.19197000 Y=0.32463000 Z=0.56979000 MULT= 4 ISPLIT= 8 -11: X=0.30803000 Y=0.67537000 Z=0.06979000 -11: X=0.69197000 Y=0.17537000 Z=0.43021000 -11: X=0.80803000 Y=0.82463000 Z=0.93021000 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 -12: X=0.02524000 Y=0.02498000 Z=0.48363000 MULT= 4 ISPLIT= 8 -12: X=0.47476000 Y=0.97502000 Z=0.98363000 -12: X=0.52524000 Y=0.47502000 Z=0.51637000 -12: X=0.97476000 Y=0.52498000 Z=0.01637000 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 -13: X=0.10825000 Y=0.03470000 Z=0.01865000 MULT= 4 ISPLIT= 8 -13: X=0.39175000 Y=0.96530000 Z=0.51865000 -13: X=0.60825000 Y=0.46530000 Z=0.98135000 -13: X=0.89175000 Y=0.53470000 Z=0.48135000 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 -14: X=0.76979000 Y=0.16388000 Z=0.06855000 MULT= 4 ISPLIT= 8 -14: X=0.73021000 Y=0.83612000 Z=0.56855000 -14: X=0.26979000 Y=0.33612000 Z=0.93145000 -14: X=0.23021000 Y=0.66388000 Z=0.43145000 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 -15: X=0.21886000 Y=0.68185000 Z=0.17226000 MULT= 4 ISPLIT= 8 -15: X=0.28114000 Y=0.31815000 Z=0.67226000 -15: X=0.71886000 Y=0.81815000 Z=0.82774000 -15: X=0.78114000 Y=0.18185000 Z=0.32774000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.53162000 Y=0.05449000 Z=0.39391000 MULT= 4 ISPLIT= 8 -16: X=0.96838000 Y=0.94551000 Z=0.89391000 -16: X=0.03162000 Y=0.44551000 Z=0.60609000 -16: X=0.46838000 Y=0.55449000 Z=0.10609000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.07338000 Y=0.15514000 Z=0.60458000 MULT= 4 ISPLIT= 8 -17: X=0.42662000 Y=0.84486000 Z=0.10458000 -17: X=0.57338000 Y=0.34486000 Z=0.39542000 -17: X=0.92662000 Y=0.65514000 Z=0.89542000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.44048000 Y=0.03132000 Z=0.87374000 MULT= 4 ISPLIT= 8 -18: X=0.05952000 Y=0.96868000 Z=0.37374000 -18: X=0.94048000 Y=0.46868000 Z=0.12626000 -18: X=0.55952000 Y=0.53132000 Z=0.62626000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.05493000 Y=0.71764000 Z=0.03458000 MULT= 4 ISPLIT= 8 -19: X=0.44507000 Y=0.28236000 Z=0.53458000 -19: X=0.55493000 Y=0.78236000 Z=0.96542000 -19: X=0.94507000 Y=0.21764000 Z=0.46542000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.18905000 Y=0.45972000 Z=0.05022000 MULT= 4 ISPLIT= 8 -20: X=0.31095000 Y=0.54028000 Z=0.55022000 -20: X=0.68905000 Y=0.04028000 Z=0.94978000 -20: X=0.81095000 Y=0.95972000 Z=0.44978000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.22920000 Y=0.13000000 Z=0.47040000 MULT= 4 ISPLIT= 8 -21: X=0.27080000 Y=0.87000000 Z=0.97040000 -21: X=0.72920000 Y=0.37000000 Z=0.52960000 -21: X=0.77080000 Y=0.63000000 Z=0.02960000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.36818000 Y=0.01902000 Z=0.62883000 MULT= 4 ISPLIT= 8 -22: X=0.13182000 Y=0.98098000 Z=0.12883000 -22: X=0.86818000 Y=0.48098000 Z=0.37117000 -22: X=0.63182000 Y=0.51902000 Z=0.87117000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.29753000 Y=0.14189000 Z=0.03709000 MULT= 4 ISPLIT= 8 -23: X=0.20247000 Y=0.85811000 Z=0.53709000 -23: X=0.79753000 Y=0.35811000 Z=0.96291000 -23: X=0.70247000 Y=0.64189000 Z=0.46291000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.01224000 Y=0.22371000 Z=0.03649000 MULT= 4 ISPLIT= 8 -24: X=0.48776000 Y=0.77629000 Z=0.53649000 -24: X=0.51224000 Y=0.27629000 Z=0.96351000 -24: X=0.98776000 Y=0.72371000 Z=0.46351000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.11567000 Y=0.45433000 Z=0.44917000 MULT= 4 ISPLIT= 8 -25: X=0.38433000 Y=0.54567000 Z=0.94917000 -25: X=0.61567000 Y=0.04567000 Z=0.55083000 -25: X=0.88433000 Y=0.95433000 Z=0.05083000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.15918000 Y=0.64764000 Z=0.32579000 MULT= 4 ISPLIT= 8 -26: X=0.34082000 Y=0.35236000 Z=0.82579000 -26: X=0.65918000 Y=0.85236000 Z=0.67421000 -26: X=0.84082000 Y=0.14764000 Z=0.17421000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.58964000 Y=0.06298000 Z=0.09970000 MULT= 4 ISPLIT= 8 -27: X=0.91036000 Y=0.93702000 Z=0.59970000 -27: X=0.08964000 Y=0.43702000 Z=0.90030000 -27: X=0.41036000 Y=0.56298000 Z=0.40030000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.66298000 Y=0.34708000 Z=0.10140000 MULT= 4 ISPLIT= 8 -28: X=0.83702000 Y=0.65292000 Z=0.60140000 -28: X=0.16298000 Y=0.15292000 Z=0.89860000 -28: X=0.33702000 Y=0.84708000 Z=0.39860000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000