first release
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#This is an object of Class PPCFSet
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#5 number of atom types
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#173 number of discretization bins for the ppcf
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#0.025000000 rmin value (Angstroms)
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#8.675000000 rmax value (Angstroms)
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#0.050000000 discretization step (Angstroms)
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#
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#r value + 15 partial g(r) at the middle of the histogram bin
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0.050000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.100000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.150000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.200000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.250000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.300000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.350000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.400000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.450000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.500000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.550000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.600000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.650000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.700000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.750000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.800000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.850000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.900000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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0.950000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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||||
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.050000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.100000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.150000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.200000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.250000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.300000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 4.966862954 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.350000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 16.580886148 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.400000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 15.417809853 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.450000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 11.578208809 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.500000000 0.000000000 0.000000000 0.000000000 0.000000000 0.354879112 0.000000000 0.000000000 0.000000000 5.223092565 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.550000000 0.000000000 0.000000000 0.000000000 0.000000000 6.813275846 0.000000000 0.000000000 0.000000000 2.096392568 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.600000000 0.000000000 0.000000000 0.000000000 0.000000000 22.457445558 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.650000000 0.000000000 0.000000000 0.000000000 0.000000000 16.864360995 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 3.607506787 0.000000000 0.000000000 0.000000000
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1.700000000 0.000000000 0.000000000 0.000000000 0.000000000 3.315547568 0.000000000 0.000000000 0.000000000 0.290464637 0.000000000 0.000000000 11.328120857 0.000000000 0.000000000 0.000000000
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1.750000000 0.000000000 0.000000000 0.000000000 0.000000000 0.391100872 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 16.035135772 0.000000000 0.000000000 0.000000000
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1.800000000 0.000000000 0.000000000 0.000000000 0.000000000 0.123225400 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 9.094034501 0.000000000 0.000000000 0.000000000
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1.850000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 2.869712472 0.000000000 0.000000000 0.000000000
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1.900000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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1.950000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.860981870 0.000000000 0.000000000 0.000000000
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2.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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2.050000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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2.100000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
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2.150000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 1.049268795 0.000000000
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2.200000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 1.503178148 0.108228827
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2.250000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 2.634711309 0.310416896
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2.300000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 2.521408243 1.732895120
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2.350000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 2.634828769 1.944503632
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||||
2.400000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 3.850652615 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 1.894643817 2.591872741
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||||
2.450000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 1.847546145 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.545430954 0.000000000 2.222126107 1.789013528
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2.500000000 0.000000000 0.411138163 0.000000000 0.000000000 0.000000000 3.548771513 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 3.686229462 1.718170953
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||||
2.550000000 0.000000000 1.580694714 0.000000000 0.000000000 0.000000000 3.410972805 3.240424165 1.200157098 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 1.864785929 2.900115077
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||||
2.600000000 0.000000000 1.900606495 0.000000000 0.000000000 0.059062672 9.843141005 3.116994652 1.154442464 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 1.793755222 3.758275942
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||||
2.650000000 0.000000000 3.293215588 0.000000000 0.000000000 0.000000000 1.579202797 0.000000000 1.111290857 0.000000000 0.000000000 0.000000000 0.466210866 0.000000000 0.518012073 4.699405524
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2.700000000 0.000000000 0.704972768 0.000000000 0.000000000 0.000000000 3.042514050 0.000000000 1.070514203 0.575774571 0.000000000 0.000000000 0.000000000 0.000000000 1.164344133 3.089836659
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||||
2.750000000 0.981602762 3.058070143 0.000000000 0.490801381 0.000000000 1.466442993 2.786241686 1.031941365 0.111005645 0.000000000 0.000000000 0.000000000 0.000000000 1.282731896 1.800955582
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||||
2.800000000 0.000000000 4.588626589 0.000000000 0.000000000 0.152780111 0.000000000 5.375248290 1.990832700 0.214153318 0.000000000 3.882123765 0.000000000 0.000000000 1.391996569 1.202685036
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||||
2.850000000 0.304642864 4.745398457 0.000000000 0.913928592 0.196622087 0.000000000 2.594151157 2.882390174 0.413410543 0.000000000 0.000000000 0.000000000 0.000000000 1.194297124 0.870642603
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||||
2.900000000 1.765372532 3.972088196 1.191626459 1.324029399 0.142425473 0.000000000 7.516413048 4.639761141 0.299458687 0.000000000 0.000000000 0.000000000 0.000000000 0.576735249 0.654017773
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||||
2.950000000 3.696415581 2.362206407 1.151575623 0.853018980 0.321156548 0.000000000 9.685046269 7.174108347 0.675252230 0.000000000 3.497377819 0.000000000 0.000000000 0.975364332 0.511648261
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||||
3.000000000 3.849172211 1.142062085 2.227021065 0.824822617 0.044362969 0.000000000 2.341227274 2.601363637 0.746207896 0.000000000 0.000000000 0.363776349 0.000000000 0.808391887 0.727552699
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||||
3.050000000 4.256008106 0.276231295 2.154604104 3.591006839 0.429204005 0.000000000 2.265096622 2.516774024 0.992671826 0.000000000 3.271806231 0.351947284 0.000000000 0.782105075 0.394180958
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||||
3.100000000 4.634806113 0.267392660 6.256988253 1.158701528 0.540111868 0.000000000 0.000000000 5.684569891 0.698842969 19.002705063 3.167117511 1.022057842 0.000000000 1.135619825 0.408823137
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||||
3.150000000 4.738220240 0.000000000 2.019978102 1.870350095 0.442624684 1.117666696 0.000000000 3.932530968 0.846042519 0.000000000 6.134748311 0.000000000 2.359518581 0.855442992 0.501534005
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||||
3.200000000 3.866366853 0.000000000 4.893370549 2.899775140 0.311928003 0.000000000 0.000000000 5.334842726 0.901791855 0.000000000 8.916808556 0.000000000 0.000000000 0.828919786 0.639452406
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||||
3.250000000 0.702809843 0.000000000 5.692759731 1.757024608 0.718210059 0.000000000 0.000000000 3.694256869 1.430604652 0.000000000 0.000000000 0.309964341 0.000000000 0.688809647 0.471145799
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||||
3.300000000 0.000000000 0.235964189 0.920260335 3.067534452 0.696611409 1.018371761 0.000000000 0.716631980 1.233406436 0.000000000 5.589729445 0.901928456 0.000000000 1.113491921 0.553182787
|
||||
3.350000000 0.000000000 0.228973176 0.892995387 2.976651291 0.818282626 0.000000000 0.000000000 3.477000083 0.972451816 0.000000000 2.712060065 0.875206635 0.000000000 0.972451816 0.443438028
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||||
3.400000000 0.000000000 0.000000000 0.000000000 1.605415572 0.828931706 0.000000000 0.000000000 1.350195660 1.234541450 0.000000000 2.632881538 1.416091664 0.000000000 1.153852467 0.589094132
|
||||
3.450000000 0.000000000 0.000000000 0.841978690 0.935531878 1.140528903 0.000000000 0.000000000 0.655671915 1.481139345 0.000000000 2.557120467 0.550137471 0.000000000 0.407509238 0.484120974
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||||
3.500000000 0.000000000 0.000000000 0.000000000 1.817987544 1.303736088 0.000000000 0.000000000 1.274145117 1.507653783 0.000000000 0.000000000 0.534531796 0.000000000 0.989873696 0.641438155
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||||
3.550000000 0.000000000 0.203900551 0.000000000 2.945230181 1.298952116 0.000000000 0.000000000 1.857760576 1.598710296 0.000000000 2.415088748 1.558742539 0.000000000 0.962186752 0.685846717
|
||||
3.600000000 0.000000000 0.594828210 0.000000000 2.291190141 1.324736929 0.855717775 0.000000000 3.010858839 1.878488024 0.000000000 2.348469894 1.263121258 1.806515303 0.748516301 0.606298204
|
||||
3.650000000 0.000000000 0.771524561 0.000000000 1.114424365 1.168813602 0.832434394 1.581625349 2.343148665 1.386285167 0.000000000 0.000000000 1.228752761 3.514722998 1.001205954 0.786401767
|
||||
3.700000000 0.180751459 0.375406876 0.732043409 1.084508754 1.458253802 0.000000000 1.539168193 1.710186881 1.226428839 0.000000000 0.000000000 2.152382612 0.000000000 1.505782074 0.688762436
|
||||
3.750000000 0.175963625 0.365462913 0.000000000 1.319727184 1.703552222 1.577260991 0.000000000 0.554962201 1.731216745 0.000000000 4.328705164 0.931275215 0.000000000 0.948521052 0.596016137
|
||||
3.800000000 0.000000000 0.000000000 1.388044624 1.799317105 1.548416314 0.000000000 0.000000000 0.540454222 1.569685769 0.000000000 0.000000000 1.587126722 0.000000000 0.587824712 0.689266462
|
||||
3.850000000 0.333882995 0.000000000 0.676113066 1.001648986 1.616206532 0.000000000 1.421571061 2.106031202 1.302634837 0.000000000 2.053380422 1.104407797 1.579523402 1.554351714 0.636138891
|
||||
3.900000000 0.488065333 1.182619844 0.000000000 0.976130665 1.916288387 2.916536157 0.000000000 0.000000000 2.262929947 0.000000000 2.001067863 1.076271560 3.078565944 0.637790554 0.723254488
|
||||
3.950000000 0.317191743 0.494087139 0.000000000 0.713681423 1.637770914 0.000000000 1.350504846 0.500186980 1.291319375 0.000000000 3.901458445 2.308233383 1.500560940 1.398929323 0.772208986
|
||||
4.000000000 0.463967421 0.803020536 0.000000000 0.463967421 1.996353841 0.693133515 2.633907357 0.487760622 1.206770303 11.413598545 0.000000000 1.841636419 1.463281865 1.439962632 0.736654567
|
||||
4.050000000 0.452582295 0.939978614 0.610986099 1.131455739 2.190786808 0.676124968 0.000000000 0.475791644 1.228338587 0.000000000 0.000000000 1.197630122 1.427374932 1.774266847 0.846325286
|
||||
4.100000000 0.441611147 1.070057780 0.000000000 0.441611147 1.781399548 0.000000000 0.000000000 0.464257873 0.848981528 0.000000000 0.000000000 2.531962558 0.000000000 0.649221169 0.919297175
|
||||
4.150000000 1.005746342 0.895224766 0.581896098 1.077585366 1.622817803 0.643933604 1.223473847 0.453138462 0.731159669 0.000000000 1.767240001 1.140609084 1.359415385 1.408159363 0.653949208
|
||||
4.200000000 1.122220365 0.728364179 1.136248120 0.841665274 1.358065482 1.257386583 1.194517254 0.000000000 0.904216248 0.000000000 0.000000000 0.742409130 0.000000000 1.168606964 0.890890956
|
||||
4.250000000 1.232967158 1.138123531 2.219340885 1.232967158 1.105249445 1.227975388 0.000000000 1.296196243 0.883065967 0.000000000 0.000000000 2.537652725 0.000000000 1.409807069 1.189071563
|
||||
4.300000000 0.535315792 1.528738368 1.626021718 0.802973688 1.144477438 1.199584174 1.139604965 1.266227739 0.726441412 0.000000000 0.000000000 1.062420565 1.266227739 0.983722745 0.821605237
|
||||
4.350000000 0.784620812 1.493797315 1.059238096 1.176931218 0.991716943 1.172166314 1.113557999 0.824857777 0.399283744 0.000000000 0.000000000 2.076275471 0.000000000 1.025321220 0.968928553
|
||||
4.400000000 0.894705037 0.796385802 0.000000000 0.383445016 0.866188541 1.718516730 0.000000000 0.403108863 0.953970775 0.000000000 3.144249129 0.676452004 1.209326588 1.628495565 1.041736086
|
||||
4.450000000 1.499507090 0.519060147 0.506083643 0.374876773 0.604880848 1.120077159 0.000000000 0.788202445 0.847867172 9.221968606 0.000000000 0.661336394 0.000000000 1.224697026 1.137498598
|
||||
4.500000000 1.710765205 1.776563867 0.494899934 0.916481360 0.729533768 0.547662545 0.000000000 0.770784323 0.414565273 0.000000000 0.000000000 0.808402283 0.000000000 1.317396313 1.202902597
|
||||
4.550000000 1.434319659 1.365361983 1.452248655 0.358579915 0.887163853 3.214153567 0.000000000 0.376968628 0.689356974 0.000000000 0.000000000 0.316293200 2.261811770 0.995737851 1.290476255
|
||||
4.600000000 0.935539042 2.064482790 0.000000000 1.754135704 0.660421610 1.572330546 0.995809346 0.737636552 0.714126224 0.000000000 1.438391277 0.464182046 2.212909657 0.974209232 1.175927849
|
||||
4.650000000 1.487733460 1.544953978 1.853944773 1.029969318 0.775554586 2.051598804 0.974509432 0.721858839 0.698851386 0.000000000 0.000000000 0.908506801 2.165576516 1.177694002 1.271909522
|
||||
4.700000000 1.680286414 1.744912814 0.000000000 0.672114566 0.632617793 2.008180362 0.000000000 0.706581979 0.912081917 0.000000000 1.377834859 1.185706493 0.000000000 1.097876382 1.541418440
|
||||
4.750000000 1.535425238 1.025022892 0.444176587 0.822549235 0.778636248 1.966125782 0.000000000 0.691784997 0.855773871 0.000000000 1.348980745 0.435328448 2.075354992 1.128629308 1.636834963
|
||||
4.800000000 0.859202345 1.561435031 0.869942375 1.127703078 0.658522116 0.481344634 2.743664412 0.338724002 0.728728928 0.000000000 1.321023606 0.426306423 1.016172005 0.736825916 1.398285066
|
||||
4.850000000 1.998748477 1.201676716 1.704196070 0.473387797 0.882651351 0.942942495 1.791590740 0.331776063 0.713781171 0.000000000 0.000000000 0.556749314 0.995328189 1.391873284 1.336198353
|
||||
4.900000000 1.442859276 0.856202208 1.669594305 0.927552392 0.798212417 2.309492797 1.755214526 0.325039727 0.979004118 0.000000000 0.000000000 0.545445151 0.000000000 1.262604517 1.363612879
|
||||
4.950000000 2.120787099 1.048740873 1.227026821 0.757423964 0.847349199 1.357843446 0.000000000 1.592532437 0.753756388 7.453051804 1.242175301 0.801722704 1.911038924 0.742335837 1.517928320
|
||||
5.000000000 2.177563968 0.822296883 1.202609191 0.890821623 0.798545280 1.330822587 1.685708610 0.624336522 1.074555289 0.000000000 0.000000000 0.523845703 0.936504783 1.164101563 1.414383399
|
||||
5.050000000 1.649508227 1.410665407 1.964855388 1.309903592 0.767154693 0.869733559 1.652493762 0.612034727 0.888791466 0.000000000 0.000000000 1.027047916 0.918052090 0.903421778 1.489219478
|
||||
5.100000000 1.522187042 0.889162142 1.541214380 1.284345316 0.951745932 0.426381846 1.620251014 1.200185937 0.936001582 0.000000000 1.170181288 0.503504299 1.800278905 1.165519211 1.550793242
|
||||
5.150000000 1.772668796 1.259527829 0.755716697 0.699737683 0.782814109 1.672571368 4.766828399 0.882746000 1.044524151 0.000000000 0.000000000 0.987550107 0.000000000 0.777238510 1.096180618
|
||||
5.200000000 1.281179175 1.330455297 1.111880499 0.823615184 1.033620649 1.230421065 1.558533348 1.154469147 0.962440912 0.000000000 0.000000000 0.484325104 1.731703720 0.807208507 1.181753254
|
||||
5.250000000 1.436448175 1.212003147 1.454403777 0.404001049 1.028512631 0.804730835 0.764494293 0.849438103 1.005112019 6.625617205 1.104269534 1.187859658 1.698876206 0.703916835 0.950287727
|
||||
5.300000000 1.761841778 1.372203692 1.427091840 0.792828800 0.867057791 0.789618967 0.000000000 0.833486687 1.016123212 0.000000000 1.083532693 1.048997787 0.000000000 0.431686332 0.904469203
|
||||
5.350000000 1.383251424 0.538670026 1.050406550 1.426478031 0.976473553 0.387464405 1.472364737 1.635960819 1.173198994 6.380247195 2.126749065 0.800708313 1.635960819 0.635482788 0.887642359
|
||||
5.400000000 0.848596519 0.969358332 1.374726361 0.509157912 1.026937023 2.281934446 1.445225149 0.802902861 1.065205787 0.000000000 1.043773719 1.122784478 0.000000000 0.499015324 0.907209859
|
||||
5.450000000 1.166336464 1.211195559 1.349617909 0.624823106 0.900641433 0.746752149 2.128243625 2.101969012 1.158804630 0.000000000 1.024709893 1.102277575 0.788238380 0.489901144 0.828912736
|
||||
5.500000000 0.899821123 0.764533332 1.656488885 1.227028804 0.989933597 1.099854968 0.696574813 1.031962686 1.332095260 0.000000000 1.006163619 0.541163699 0.000000000 1.002154999 0.857203300
|
||||
5.550000000 0.964015931 0.750820100 0.976066130 1.084517922 1.114763442 1.080127162 0.684080536 0.253363161 1.171930798 0.000000000 0.988116329 1.594370970 1.520178968 0.984179611 0.782304689
|
||||
5.600000000 0.946878325 1.065238116 1.597857174 1.065238116 0.942162796 0.707283608 2.015758281 0.000000000 1.097557630 0.000000000 0.000000000 1.357223703 0.746577141 0.850681524 0.818510295
|
||||
5.650000000 0.930193680 1.126965421 1.255761469 0.697645260 0.888038489 1.737051964 1.320159493 0.977895920 1.262303897 11.441382269 0.953448522 0.615373150 3.667109702 0.835691932 0.746652755
|
||||
5.700000000 0.380810905 0.949097948 0.616913667 1.256675987 0.958551115 0.341342245 0.648550265 0.720611405 1.317771454 0.000000000 2.810384481 0.806166066 1.441222811 1.119675092 0.685241156
|
||||
5.750000000 0.598747109 0.621775844 0.606231448 0.898120664 1.111021777 1.341726822 1.911960721 1.416267201 1.066432275 0.000000000 0.920573680 0.990258541 0.000000000 0.843553572 0.831817174
|
||||
5.800000000 0.956261221 0.763877306 0.893736449 0.331013499 1.281853074 0.659346728 0.626379391 1.391954203 1.447410546 0.000000000 0.904770232 1.849191749 0.000000000 1.081398683 0.817537405
|
||||
5.850000000 0.650758729 0.525612819 0.292841428 0.542298941 1.143364938 1.296248156 2.462871496 1.140218285 1.103876667 0.000000000 3.557481050 0.765354489 3.420654856 0.673228486 0.918425387
|
||||
5.900000000 0.710861913 1.033483858 0.863697225 1.066292870 1.043777522 2.230149379 1.210652520 0.896779644 1.229945787 0.000000000 0.874360153 1.316765490 2.017754200 0.766371449 0.820156791
|
||||
5.950000000 0.698964923 0.725848189 0.566161587 1.153292123 1.387208670 0.626521595 2.380782060 0.661328350 0.972231718 5.158361130 1.719453710 1.387208670 1.983985050 0.753545451 0.836024425
|
||||
6.000000000 0.412418468 0.856561434 0.835147398 1.237255405 1.042547881 0.000000000 1.170633960 1.083920333 1.072692473 5.072747159 2.536373580 1.273239327 0.650352200 0.707355182 1.076796688
|
||||
6.050000000 0.811259683 0.702051649 0.547600286 1.014074604 1.167195829 0.605981423 1.151364704 1.279294115 1.123842041 0.000000000 2.494623525 1.162832480 0.000000000 0.828228262 1.001824906
|
||||
6.100000000 1.130521142 0.483412886 0.538660073 1.097270520 1.148139997 1.192176141 0.000000000 1.468142840 0.970127397 4.907791779 4.089826483 1.407812781 0.000000000 0.977647765 0.915078308
|
||||
6.150000000 0.261697297 0.883228376 0.794905538 0.686955403 1.129547046 0.879652552 0.557113283 1.857044277 1.154178913 0.000000000 0.000000000 1.471578115 0.000000000 1.025936812 0.879484332
|
||||
6.200000000 0.643733538 0.668492520 0.782136248 1.641520521 1.319140817 1.154029192 1.096327732 0.812094617 1.222995080 0.000000000 0.000000000 1.107247331 2.436283850 1.104092781 0.817659568
|
||||
6.250000000 1.203602604 1.052543168 1.282786986 0.570127549 1.175462178 0.851729011 0.539428373 0.998941432 0.752190959 0.000000000 0.000000000 0.502893384 0.599364859 1.086498052 0.925323827
|
||||
6.300000000 1.059881743 0.841670796 0.505002478 0.935189774 1.277595910 1.117684296 0.000000000 0.786518579 0.930661426 0.000000000 0.766855614 1.319847113 0.000000000 1.069320578 0.970087628
|
||||
6.350000000 0.613680289 1.083381741 0.745621551 1.012572477 1.188241515 0.275038089 1.567717107 0.774181287 0.957702350 0.000000000 1.509653510 1.542733567 0.000000000 0.781892256 0.922392280
|
||||
6.400000000 0.966606462 0.815574203 0.978689043 1.449909693 1.004033580 0.541514855 1.028878225 0.952665023 0.983787944 0.000000000 0.743078718 1.438789868 1.143198028 1.036165543 0.665040650
|
||||
6.450000000 1.189598095 1.050049088 1.686255300 0.267659571 1.046111711 1.332879647 0.506494266 0.937952344 0.827341231 0.000000000 0.731602829 1.180474684 2.251085626 1.340786060 1.051409451
|
||||
6.500000000 1.171367066 1.033956699 0.711605493 0.878525300 1.039529936 0.787471665 1.496196164 0.738862303 0.854401528 0.000000000 0.720390746 1.162383474 2.216586910 1.119332235 1.022897457
|
||||
6.550000000 0.634453569 1.078127394 0.934377074 0.951680354 1.126091892 0.775495143 1.964587695 0.909531340 0.900109900 0.000000000 1.418868891 0.915763985 1.637156412 0.989251219 1.092811689
|
||||
6.600000000 0.908912138 1.474797339 0.230068385 1.107736668 0.852444613 1.272982966 1.451200581 0.358321131 0.963612604 0.000000000 0.698726206 0.826779614 2.149926787 0.946481713 1.046252021
|
||||
6.650000000 0.783383766 0.813513911 0.226621732 0.755405775 0.830645394 1.003129936 1.429460158 0.882382814 0.759341386 0.000000000 0.688258595 0.666322066 0.529429688 1.480715702 1.006886677
|
||||
6.700000000 0.826859093 0.973149548 0.669755865 0.992230911 0.880555520 0.741160337 0.469401547 0.695409699 1.103374153 0.000000000 0.000000000 1.166958427 2.607786370 0.999478282 0.904392781
|
||||
6.750000000 0.651723803 1.240781856 1.759654268 1.547844032 0.885085065 0.973627868 2.312366186 1.199004689 0.737009143 4.008101389 2.004050694 0.574867131 2.055436610 1.330710953 1.063504193
|
||||
6.800000000 0.963262363 1.167029401 1.300404190 1.043534226 0.854847376 0.959362515 2.278485973 0.675106955 0.962229136 0.000000000 1.974687844 0.991277563 1.518990649 1.206316611 1.212190848
|
||||
6.850000000 0.791042936 0.766703153 1.281489556 0.474625761 0.901978040 0.945408399 1.796275958 0.498965544 0.984015714 0.000000000 0.000000000 0.767532257 0.000000000 0.930342130 0.960113078
|
||||
6.900000000 1.195417537 1.457289940 0.420994872 1.013506173 0.687680866 0.465878266 0.000000000 0.819600652 0.740579394 0.000000000 1.278577018 0.962753213 0.491760391 1.222543762 1.144300961
|
||||
6.950000000 0.768442976 1.117197865 1.244877621 0.537910083 0.843144206 1.377597368 0.436239166 1.292560493 0.834242231 0.000000000 0.630123240 1.084514900 0.484710185 1.205016555 1.203811539
|
||||
7.000000000 1.262507453 1.048852346 1.227157245 0.984755814 0.863736175 0.678993887 0.860058924 1.433431539 0.856632394 0.000000000 0.621153667 0.801807921 0.955621026 0.989886322 1.090458772
|
||||
7.050000000 0.846370924 1.034027826 0.806541705 0.896157449 0.771195255 0.446264641 0.847902818 0.942114242 0.996539168 3.674245543 0.000000000 0.856348065 1.884228483 1.171074277 1.064506517
|
||||
7.100000000 1.030843344 1.376345783 0.795222008 1.472633348 0.792053793 1.100003452 0.836002624 0.928891804 0.899285691 3.622678037 1.207559346 0.519587288 0.464445902 1.082473517 1.127504415
|
||||
7.150000000 1.064880063 1.256632941 0.196034739 1.234292800 0.905977279 0.867738115 0.824351209 1.221261051 0.952437652 0.000000000 1.786094287 1.152777986 0.915945788 1.067387024 1.106666866
|
||||
7.200000000 1.718413323 0.892253072 0.579964496 0.716005551 0.839523640 1.069660115 1.625883375 1.053813298 0.761120703 0.000000000 0.000000000 0.757881892 1.806537083 0.678351076 1.025666827
|
||||
7.250000000 0.800318867 1.026653389 1.525313606 0.635547336 0.941926729 0.000000000 1.202651113 1.187803568 0.750658729 0.000000000 1.737162718 0.872041843 1.336279014 1.107354721 1.111230462
|
||||
7.300000000 1.439481687 0.867975310 0.376122634 0.905480416 0.861635517 0.624333118 0.395410975 1.610933601 0.945205517 0.000000000 0.571149186 0.675821945 0.878691055 0.932952853 0.983013738
|
||||
7.350000000 1.328353038 0.808639316 1.298579608 1.099326652 0.820388939 2.463470859 1.170148658 1.011239581 0.854690255 0.000000000 0.563404909 0.969684944 0.866776784 0.875410019 1.037562890
|
||||
7.400000000 0.948955990 1.173159878 1.281090587 1.152303702 0.977041199 0.607573326 0.000000000 1.282654800 1.134459624 0.000000000 2.223268320 1.135992677 2.992861200 1.085061232 1.085769843
|
||||
7.450000000 1.070012706 1.157465667 0.902823220 1.738770646 0.971164420 0.999075628 0.759297478 1.265495796 0.650394254 0.000000000 0.548381512 0.707870955 0.000000000 0.939458366 1.075963852
|
||||
7.500000000 1.143776268 1.233451035 1.425321196 0.923819293 0.951160559 1.182958887 1.498414590 1.109936734 1.029786920 0.000000000 1.082188315 0.582053476 0.832452550 1.077876808 1.052352685
|
||||
7.550000000 0.955034496 0.811445394 0.879065843 0.846507849 0.840541045 0.778228331 0.739316914 0.821463238 0.957282857 0.000000000 1.601853314 1.033865486 0.410731619 1.084920572 1.029270528
|
||||
7.600000000 1.413764452 1.156716370 1.214552188 1.478026472 1.071460382 0.192005551 1.094431642 1.486265193 1.017399933 0.000000000 0.526948568 0.566837105 0.000000000 0.965722476 1.015772093
|
||||
7.650000000 0.761096907 0.878188739 1.027480825 1.268494846 0.893758221 0.758015543 1.080172149 1.333545864 1.075868675 0.000000000 1.040165774 0.895122737 1.200191277 0.973860386 0.904073965
|
||||
7.700000000 1.001659545 0.910161798 1.521270434 1.189470710 1.165027822 0.935253978 0.710793023 0.921398364 0.821234967 0.000000000 1.026701034 1.435745270 0.394885013 1.043062803 0.870282518
|
||||
7.750000000 0.906378589 0.898455700 2.002272702 0.803381022 0.857547073 0.738580124 0.350825559 0.779612353 1.174077568 0.000000000 1.013496059 0.981193396 1.169418530 0.928701568 1.042245429
|
||||
7.800000000 1.098158279 0.929210852 0.658894968 1.342193452 0.958154037 2.005139206 0.346342227 0.769649392 0.952096161 0.000000000 2.001088420 1.076282616 0.384824696 0.657728266 0.964349224
|
||||
7.850000000 1.003901482 1.167614647 0.975792241 1.023979512 1.224599824 0.719882715 1.025832868 1.646398431 1.444067517 0.000000000 1.975678117 1.062615720 1.519752398 1.121649927 0.841591651
|
||||
7.900000000 1.308429045 1.029358514 0.963479569 1.070532855 1.100388353 0.888498928 0.675259185 0.500191989 1.076110256 0.000000000 0.000000000 0.944286749 0.750287984 0.757760972 0.914908939
|
||||
7.950000000 1.017957222 0.569212766 0.634265653 1.233294326 1.111860110 0.350943209 1.000188146 0.370440054 1.275140265 8.668297263 0.963144140 1.139656612 0.370440054 0.997679189 0.911725290
|
||||
8.000000000 1.159929879 0.722725540 1.096133735 0.869947409 1.179108002 1.039710426 0.987724904 0.731648077 1.036258532 0.000000000 0.475571250 1.023141335 0.731648077 1.042088397 0.949475159
|
||||
8.050000000 1.107380086 1.031009046 1.082559498 1.145565607 1.109053555 1.369113227 1.625821957 1.324743817 1.256611393 2.818091392 1.878727595 1.162041670 0.361293768 1.010471017 0.974094061
|
||||
8.100000000 0.716595461 1.174984460 1.069235858 0.848599888 1.125831723 1.352262817 0.963487257 0.951592353 1.164373710 0.000000000 0.463901272 0.998034609 0.713694264 0.942588242 0.982066055
|
||||
8.150000000 1.005863509 0.967176451 1.056156685 1.285270040 1.106049118 1.168756385 0.951701628 0.939952225 0.985826388 0.000000000 0.916453420 1.232282984 0.704964169 1.022338476 0.993712999
|
||||
8.200000000 0.736025420 0.955417613 1.341406328 1.269643850 1.045097449 1.649352510 0.626753954 0.696393282 0.936385389 0.000000000 0.905311267 1.071224885 0.348196641 1.064011250 0.903724267
|
||||
8.250000000 1.054339895 0.490813399 1.030708139 0.654417866 1.073532097 0.814710501 0.928769971 1.949270310 1.184089206 2.683113250 2.235927708 1.058279728 1.031966635 0.872991695 0.969769060
|
||||
8.300000000 1.005755467 0.969835628 1.163802754 1.023715386 1.164961920 0.804924307 0.611742473 0.906285146 0.926143984 0.000000000 1.325442026 1.093093623 2.378998508 1.038526952 0.908693481
|
||||
8.350000000 0.745309942 0.773975709 0.862430076 1.224437762 0.910533746 0.795313385 0.906657259 0.671597970 1.420790924 2.619232083 1.309616041 0.845250194 0.671597970 1.026126779 1.100703586
|
||||
8.400000000 0.806603032 0.691952099 0.426096819 0.894277275 1.080803352 1.100223006 0.298631959 0.774231004 1.106484946 0.000000000 1.725429094 1.020821596 0.995439862 0.979576279 1.009685360
|
||||
8.450000000 1.282268305 1.187631039 1.403563956 0.935709304 1.112785766 1.087241175 0.000000000 0.765095641 0.999370801 0.000000000 1.705070287 1.054630128 0.000000000 1.001983535 1.023449759
|
||||
8.500000000 0.890483984 0.889166700 0.693550026 0.719237064 1.072101235 1.688480765 1.749880066 1.296207456 0.952789943 0.000000000 0.421267423 0.860996765 2.592414912 0.906312385 0.909937634
|
||||
8.550000000 0.744699534 1.195164637 1.096739314 0.812399492 0.988594700 0.910249228 0.864736767 1.174333881 0.918711041 0.000000000 0.416354740 0.716594612 0.640545753 1.061621647 1.067725971
|
||||
8.600000000 1.204470710 0.868608685 0.948520684 0.953539312 0.971734338 2.099290044 1.994325541 1.582798049 0.874007209 0.000000000 1.646109971 0.973893748 1.899357658 1.114895199 0.917230839
|
||||
8.650000000 0.796728842 1.137636857 0.806687953 0.746933290 0.958812374 0.892691122 2.261484176 0.628190049 1.036138168 4.899882381 0.816647063 1.229850956 1.256380098 1.041143667 0.896034268
|
||||
@@ -0,0 +1,418 @@
|
||||
ITEM: TIMESTEP
|
||||
12723
|
||||
ITEM: NUMBER OF ATOMS
|
||||
409
|
||||
ITEM: BOX BOUNDS pp pp pp
|
||||
0.000000e+00 1.728410e+01
|
||||
0.000000e+00 1.728410e+01
|
||||
0.000000e+00 1.728410e+01
|
||||
ITEM: ATOMS id type element x y z
|
||||
1 1 Si 1.639352e+01 1.707394e-01 1.426226e+01
|
||||
2 1 Si 3.508650e+00 7.513917e-01 1.711290e+01
|
||||
3 1 Si 1.466087e+01 1.202902e+01 1.018293e+01
|
||||
4 1 Si 8.747517e+00 1.552503e+01 1.077393e+01
|
||||
5 1 Si 1.917218e+00 1.139287e+01 1.284188e+01
|
||||
6 1 Si 9.284197e+00 7.933548e+00 1.863205e+00
|
||||
7 1 Si 1.446000e+01 6.487723e+00 1.590775e+01
|
||||
8 1 Si 1.172563e+01 1.929512e+00 8.147139e+00
|
||||
9 1 Si 1.617399e+01 1.075462e+01 3.422920e+00
|
||||
10 1 Si 1.026937e+01 3.813961e+00 1.019526e+01
|
||||
11 1 Si 9.722116e+00 6.330015e+00 8.258410e+00
|
||||
12 1 Si 3.011155e+00 1.558313e+01 1.458342e+00
|
||||
13 1 Si 1.480102e+01 8.478787e+00 1.348145e+01
|
||||
14 1 Si 5.083476e+00 7.991122e+00 2.708912e+00
|
||||
15 1 Si 1.297058e+01 7.457372e+00 1.113988e+01
|
||||
16 1 Si 1.631416e+01 9.638650e+00 9.443530e+00
|
||||
17 1 Si 9.566710e+00 4.872884e+00 2.647552e+00
|
||||
18 1 Si 1.591847e+01 5.491700e+00 3.836532e+00
|
||||
19 1 Si 3.587170e+00 1.721107e+01 5.483256e+00
|
||||
20 1 Si 1.286671e+01 1.711478e+00 6.901031e-03
|
||||
21 1 Si 1.179758e+01 7.790888e+00 6.742244e+00
|
||||
22 1 Si 9.755930e+00 1.055552e+00 5.801267e+00
|
||||
23 1 Si 3.817625e+00 1.493734e+01 1.016360e+01
|
||||
24 1 Si 5.829739e+00 1.005239e+01 1.123271e+01
|
||||
25 1 Si 6.828147e+00 4.814438e+00 1.414505e+01
|
||||
26 1 Si 1.435719e+01 1.690938e+01 4.918257e+00
|
||||
27 1 Si 1.849721e+00 4.359878e+00 1.459822e+01
|
||||
28 1 Si 8.633922e+00 1.663782e+01 1.565466e+01
|
||||
29 1 Si 2.141496e+00 1.248228e+00 1.440964e+01
|
||||
30 1 Si 9.871988e+00 1.634678e+01 1.179930e+00
|
||||
31 1 Si 3.684526e+00 8.724471e+00 1.604519e+01
|
||||
32 1 Si 3.687641e+00 1.365362e+00 1.180098e+01
|
||||
33 1 Si 1.441972e+00 2.035502e+00 9.575098e+00
|
||||
34 1 Si 1.254965e-02 5.610036e+00 1.673978e+01
|
||||
35 1 Si 3.457922e+00 1.260571e+01 3.714549e+00
|
||||
36 1 Si 1.075869e+01 9.629001e+00 1.054977e+01
|
||||
37 1 Si 1.684652e+01 1.322187e+01 1.186971e+01
|
||||
38 1 Si 2.947382e+00 7.031339e+00 4.858824e+00
|
||||
39 1 Si 8.417593e-01 1.487398e+01 9.581545e+00
|
||||
40 1 Si 1.474633e+01 1.566096e-01 1.844829e+00
|
||||
41 1 Si 1.549823e+01 1.652516e+01 9.121069e+00
|
||||
42 1 Si 8.545471e+00 5.500224e+00 5.384342e+00
|
||||
43 1 Si 2.295400e+00 6.393994e+00 1.225574e+01
|
||||
44 1 Si 2.153449e+00 2.238048e+00 2.248519e+00
|
||||
45 1 Si 1.717879e+01 1.591908e+01 5.375966e+00
|
||||
46 1 Si 2.316815e-01 1.342083e+01 7.014473e+00
|
||||
47 1 Si 1.556133e+01 1.462993e+01 1.752137e+00
|
||||
48 1 Si 9.666708e+00 1.397893e+01 8.136184e+00
|
||||
49 1 Si 1.651362e+01 3.667985e+00 1.045406e+01
|
||||
50 1 Si 1.594276e+00 1.086446e+01 7.930224e+00
|
||||
51 1 Si 1.606716e+01 1.443613e+01 1.451561e+01
|
||||
52 1 Si 3.000450e+00 6.157352e+00 9.272017e+00
|
||||
53 1 Si 1.065500e+01 7.692680e-01 1.055633e+01
|
||||
54 1 Si 4.828150e+00 1.438758e+01 1.301708e+01
|
||||
55 1 Si 1.462073e+01 4.882288e-01 1.194506e+01
|
||||
56 1 Si 5.376810e+00 1.284040e+01 6.005510e+00
|
||||
57 1 Si 4.289199e+00 8.376495e+00 1.336145e+01
|
||||
58 1 Si 1.703243e+01 1.293768e+01 1.680170e+01
|
||||
59 1 Si 9.093460e-01 8.449762e+00 2.494832e-01
|
||||
60 1 Si 1.075098e+01 1.413919e+00 1.507315e+01
|
||||
61 1 Si 1.313644e+01 1.087516e+01 3.626732e+00
|
||||
62 1 Si 1.152092e+01 8.721873e+00 1.543701e+01
|
||||
63 1 Si 1.584506e+01 1.043262e+01 3.688939e-01
|
||||
64 1 Si 1.442444e+01 3.434654e+00 1.244753e+01
|
||||
65 1 Si 5.376876e+00 1.563544e+01 7.580276e+00
|
||||
66 1 Si 9.590309e+00 4.277228e+00 1.568729e+01
|
||||
67 1 Si 7.161995e+00 7.536825e+00 1.390593e+01
|
||||
68 1 Si 8.445615e+00 8.640829e+00 1.631490e+01
|
||||
69 1 Si 1.311140e+01 1.095560e+01 1.439528e+01
|
||||
70 1 Si 7.478301e+00 2.751386e+00 9.484934e+00
|
||||
71 1 Si 4.405120e+00 5.531606e+00 1.611995e+01
|
||||
72 1 Si 1.137727e+00 8.521109e-01 6.877314e+00
|
||||
73 1 Si 3.330188e-01 8.793300e+00 1.222672e+01
|
||||
74 1 Si 7.470457e+00 2.819086e+00 6.414198e+00
|
||||
75 1 Si 9.480633e+00 1.357915e+01 1.530801e+01
|
||||
76 1 Si 1.207896e+01 1.209158e+01 1.180222e+01
|
||||
77 1 Si 6.123380e+00 1.069716e+01 1.601736e+01
|
||||
78 1 Si 8.058700e+00 1.602025e+01 6.456813e+00
|
||||
79 1 Si 5.523109e+00 4.924678e+00 9.895471e+00
|
||||
80 1 Si 3.478081e+00 1.170609e+01 1.030131e+01
|
||||
81 1 Si 3.273173e+00 8.438268e+00 7.559050e+00
|
||||
82 1 Si 7.633503e+00 4.056187e+00 8.526849e-01
|
||||
83 2 B 6.039468e+00 1.187243e+01 1.329484e+01
|
||||
84 2 B 7.533174e+00 1.264142e+01 1.682422e+01
|
||||
85 2 B 1.313887e+01 5.204760e+00 3.338942e+00
|
||||
86 2 B 1.200846e+01 5.004457e+00 1.242699e+01
|
||||
87 2 B 1.466327e+01 2.208670e+00 1.516653e+01
|
||||
88 2 B 1.369927e+01 1.338893e+01 1.563529e+01
|
||||
89 2 B 3.140320e-01 4.414115e+00 2.196343e+00
|
||||
90 2 B 7.619143e+00 8.006990e+00 4.116531e+00
|
||||
91 2 B 5.515783e+00 2.277529e+00 6.993374e-01
|
||||
92 2 B 1.228713e+01 1.391232e+01 7.151136e+00
|
||||
93 2 B 1.197269e+01 7.085285e+00 4.211327e+00
|
||||
94 2 B 5.099982e+00 1.449139e+01 2.484002e+00
|
||||
95 2 B 1.069820e+01 9.440902e-01 3.132081e+00
|
||||
96 2 B 9.459582e-01 4.609073e+00 8.853228e+00
|
||||
97 2 B 1.252381e+01 1.484328e+01 4.910567e+00
|
||||
98 2 B 1.228047e+01 5.270922e-01 1.279182e+01
|
||||
99 2 B 1.178226e+01 5.853740e+00 1.495515e+01
|
||||
100 2 B 1.712750e+00 1.693620e+01 3.508549e+00
|
||||
101 2 B 3.851475e+00 1.055939e+01 2.183544e+00
|
||||
102 2 B 7.686779e+00 1.227983e+01 4.367151e+00
|
||||
103 2 B 1.181080e+01 3.176140e+00 2.346669e+00
|
||||
104 2 B 8.154215e+00 8.543966e+00 1.140845e+01
|
||||
105 2 B 6.441020e+00 1.655454e+01 1.401303e+01
|
||||
106 2 B 1.018499e+01 1.378679e+01 1.253390e+01
|
||||
107 2 B 4.713561e+00 3.299124e+00 2.840312e+00
|
||||
108 2 B 1.557800e+01 4.398671e+00 8.080793e+00
|
||||
109 2 B 4.269681e+00 1.073891e+01 7.175526e+00
|
||||
110 2 B 5.438481e+00 5.346066e+00 1.384655e+00
|
||||
111 2 B 3.295935e+00 1.286588e+01 1.486716e+01
|
||||
112 2 B 8.121601e+00 1.012357e+01 5.652934e+00
|
||||
113 2 B 1.201471e+01 8.831901e+00 2.349769e+00
|
||||
114 2 B 1.356424e+01 8.570992e+00 3.094052e-01
|
||||
115 2 B 7.730781e+00 6.778986e+00 9.850439e+00
|
||||
116 2 B 1.290188e+01 1.358563e+01 2.651491e+00
|
||||
117 2 B 1.173197e+01 1.052117e+01 6.038932e+00
|
||||
118 2 B 1.483307e+01 1.394084e+01 8.075919e+00
|
||||
119 2 B 1.580993e+00 4.721567e+00 4.331116e+00
|
||||
120 2 B 5.279508e+00 3.732885e+00 1.226662e+01
|
||||
121 2 B 5.253608e+00 2.105423e+00 5.076758e+00
|
||||
122 3 Al 1.709966e+01 3.592785e+00 6.216188e+00
|
||||
123 3 Al 1.482416e+01 1.689067e+00 7.115964e+00
|
||||
124 3 Al 9.779291e+00 1.086574e+01 7.698804e+00
|
||||
125 3 Al 1.155902e+01 1.406676e+01 2.046757e-01
|
||||
126 3 Al 2.849625e-01 1.329799e+01 3.921816e+00
|
||||
127 3 Al 4.602680e-01 8.084575e+00 3.370662e+00
|
||||
128 3 Al 1.442662e+01 7.159460e+00 8.423147e+00
|
||||
129 3 Al 6.550761e+00 5.821707e-02 1.123051e+01
|
||||
130 3 Al 7.987035e+00 1.405355e+01 2.009911e+00
|
||||
131 3 Al 2.813799e+00 1.259242e+01 3.073693e-01
|
||||
132 4 Na 1.363885e+01 1.619641e+01 1.629884e+01
|
||||
133 4 Na 4.922425e+00 1.484317e+01 1.625277e+01
|
||||
134 4 Na 1.316740e+01 4.557866e+00 9.641540e+00
|
||||
135 4 Na 9.490100e+00 1.020135e+01 1.329599e+01
|
||||
136 4 Na 6.802884e+00 1.191337e+01 8.718508e+00
|
||||
137 4 Na 1.442908e+01 8.106276e+00 3.405816e+00
|
||||
138 4 Na 2.997646e+00 3.733151e+00 6.715017e+00
|
||||
139 4 Na 1.685275e+01 1.865500e+00 3.837470e+00
|
||||
140 4 Na 1.477067e+01 3.473819e+00 1.278271e+00
|
||||
141 4 Na 9.778822e+00 6.352037e+00 1.230862e+01
|
||||
142 4 Na 1.166500e+01 5.678070e+00 6.262994e-01
|
||||
143 4 Na 1.213787e+01 1.534684e+01 9.827604e+00
|
||||
144 4 Na 1.267647e+01 1.122365e+01 4.645555e-01
|
||||
145 4 Na 6.818444e+00 8.596740e+00 7.363754e+00
|
||||
146 4 Na 5.814367e+00 5.417051e+00 4.515863e+00
|
||||
147 4 Na 9.887977e+00 1.459324e+01 4.458772e+00
|
||||
148 4 Na 1.747568e+00 1.046576e+01 5.082177e+00
|
||||
149 4 Na 1.256532e+01 2.469892e+00 5.164184e+00
|
||||
150 4 Na 9.782004e+00 1.068199e+01 3.021897e+00
|
||||
151 4 Na 8.821774e+00 2.855802e+00 1.282178e+01
|
||||
152 4 Na 7.648466e-01 1.036103e+01 1.536329e+01
|
||||
153 4 Na 6.514847e+00 1.696391e+01 3.168989e+00
|
||||
154 4 Na 3.001786e-01 5.590510e-01 1.086782e+00
|
||||
155 4 Na 1.710183e+01 6.892172e+00 7.556355e+00
|
||||
156 4 Na 1.010790e+00 1.719133e+01 1.172736e+01
|
||||
157 4 Na 2.948115e+00 5.533165e+00 1.841288e+00
|
||||
158 4 Na 1.450943e+01 1.237643e+01 5.586937e+00
|
||||
159 5 O 5.750285e+00 5.279883e+00 1.520054e+01
|
||||
160 5 O 1.349170e+01 1.726744e+01 1.304540e+01
|
||||
161 5 O 1.662685e+01 1.436672e+01 2.945219e+00
|
||||
162 5 O 1.708020e+01 9.407934e+00 1.083211e+01
|
||||
163 5 O 1.605259e+01 1.600381e+01 1.488763e+01
|
||||
164 5 O 1.528164e+01 3.787304e+00 9.381601e+00
|
||||
165 5 O 7.070930e+00 1.656855e+01 1.524566e+01
|
||||
166 5 O 1.181297e+01 2.912974e-01 1.157391e+01
|
||||
167 5 O 1.491815e+01 7.168976e+00 1.451802e+01
|
||||
168 5 O 7.950679e+00 2.458567e+00 7.909477e+00
|
||||
169 5 O 1.055174e+01 1.317573e+01 1.637298e+01
|
||||
170 5 O 1.427680e+01 5.781526e+00 3.706209e+00
|
||||
171 5 O 8.608701e+00 3.806419e+00 1.003162e+01
|
||||
172 5 O 1.004259e+01 1.319607e+01 1.380236e+01
|
||||
173 5 O 3.295795e+00 3.302056e+00 2.714559e+00
|
||||
174 5 O 1.428994e+01 1.945742e+00 1.171203e+01
|
||||
175 5 O 8.629286e-01 1.197958e+01 6.862718e+00
|
||||
176 5 O 7.394692e+00 4.332189e+00 5.852966e+00
|
||||
177 5 O 1.460237e+01 1.043418e+00 5.559272e+00
|
||||
178 5 O 1.471494e+01 1.693298e+01 1.057416e+01
|
||||
179 5 O 2.505492e+00 1.179482e+01 1.428897e+01
|
||||
180 5 O 4.652774e-01 1.422185e+01 5.533907e+00
|
||||
181 5 O 5.271321e+00 4.824668e+00 1.147769e+01
|
||||
182 5 O 8.879940e+00 4.031031e+00 1.709626e+01
|
||||
183 5 O 9.326166e+00 5.689770e+00 6.761020e+00
|
||||
184 5 O 9.258713e+00 1.468832e+01 1.205754e+01
|
||||
185 5 O 1.031062e+01 3.564250e-01 4.355144e+00
|
||||
186 5 O 7.206075e+00 1.577742e+01 1.085866e+01
|
||||
187 5 O 4.603067e+00 1.325684e+01 2.748906e+00
|
||||
188 5 O 1.634340e+01 8.672021e+00 1.321663e+01
|
||||
189 5 O 1.201853e+01 8.681299e+00 1.059574e+01
|
||||
190 5 O 6.138261e-01 4.686248e+00 1.554306e+01
|
||||
191 5 O 6.795502e+00 5.400389e+00 8.475703e-01
|
||||
192 5 O 1.630956e+01 4.822736e+00 5.192996e+00
|
||||
193 5 O 8.898239e+00 1.467227e+01 6.857247e+00
|
||||
194 5 O 4.308311e+00 2.777352e+00 1.227048e+01
|
||||
195 5 O 8.260099e+00 1.111866e+01 4.697059e+00
|
||||
196 5 O 1.724150e+01 4.426614e+00 7.849749e+00
|
||||
197 5 O 3.495695e+00 9.118351e+00 1.450861e+01
|
||||
198 5 O 8.539167e+00 2.041423e+00 5.478508e+00
|
||||
199 5 O 1.148426e+01 2.125779e+00 3.224935e+00
|
||||
200 5 O 1.304216e+01 5.688752e+00 1.581638e+01
|
||||
201 5 O 5.282173e+00 2.201625e+00 2.009043e+00
|
||||
202 5 O 1.800693e+00 1.628720e+01 2.165296e+00
|
||||
203 5 O 4.231268e+00 1.559545e+01 2.457246e+00
|
||||
204 5 O 9.427866e+00 5.220083e-01 1.487701e+01
|
||||
205 5 O 3.714650e+00 1.291752e+01 1.610248e+01
|
||||
206 5 O 1.717450e+01 1.362191e+01 1.531173e+01
|
||||
207 5 O 1.601558e+01 1.167886e+01 1.661672e+01
|
||||
208 5 O 8.291794e+00 1.045901e+01 7.000016e+00
|
||||
209 5 O 7.633822e+00 6.668146e+00 4.770238e+00
|
||||
210 5 O 1.091730e+01 7.285107e+00 7.932532e+00
|
||||
211 5 O 1.829570e+00 5.093349e+00 1.313063e+01
|
||||
212 5 O 1.120009e+00 5.151541e+00 3.098694e+00
|
||||
213 5 O 1.559982e+01 1.231878e+01 1.154857e+01
|
||||
214 5 O 5.263054e+00 4.596051e+00 2.516783e+00
|
||||
215 5 O 6.236849e+00 3.622261e+00 1.324520e+01
|
||||
216 5 O 9.012176e+00 1.543060e+01 2.232323e+00
|
||||
217 5 O 2.848971e+00 6.584202e-01 1.567175e+01
|
||||
218 5 O 1.357650e+01 1.357879e+01 7.393078e+00
|
||||
219 5 O 1.570538e+01 5.563932e+00 1.659496e+01
|
||||
220 5 O 5.867656e+00 1.317672e+01 1.290910e+01
|
||||
221 5 O 1.648562e+01 1.201067e+01 4.418102e+00
|
||||
222 5 O 1.207133e+01 6.038174e+00 3.282334e+00
|
||||
223 5 O 5.079442e+00 3.093636e+00 4.245966e+00
|
||||
224 5 O 4.848853e+00 3.600310e-01 1.118548e+01
|
||||
225 5 O 9.284464e+00 1.715733e+01 6.729574e+00
|
||||
226 5 O 8.399497e+00 7.089097e+00 8.690414e+00
|
||||
227 5 O 1.209763e+01 1.031094e+01 2.602890e+00
|
||||
228 5 O 1.183900e+01 5.067359e+00 1.378924e+01
|
||||
229 5 O 3.224880e-01 4.818616e+00 1.010946e+01
|
||||
230 5 O 1.326193e+01 7.730843e+00 7.322166e+00
|
||||
231 5 O 9.355723e-02 1.051490e+01 8.629007e+00
|
||||
232 5 O 1.444481e+01 7.543039e+00 1.711528e+01
|
||||
233 5 O 9.659723e+00 5.094732e+00 4.272262e+00
|
||||
234 5 O 7.206109e+00 1.545836e+00 1.046976e+01
|
||||
235 5 O 1.504105e+01 5.639155e+00 7.871653e+00
|
||||
236 5 O 1.396697e+01 2.426961e+00 1.632020e+01
|
||||
237 5 O 1.559460e+01 1.619258e+01 1.335411e+00
|
||||
238 5 O 5.418227e+00 1.149592e+01 6.930654e+00
|
||||
239 5 O 2.611294e+00 1.015617e+00 6.255922e+00
|
||||
240 5 O 9.919948e+00 9.054684e+00 1.570314e+01
|
||||
241 5 O 3.303330e+00 7.350278e+00 6.392048e+00
|
||||
242 5 O 1.234563e+01 1.461171e+01 3.609846e+00
|
||||
243 5 O 7.870753e+00 7.469968e+00 1.539031e+01
|
||||
244 5 O 1.879692e+00 9.231253e+00 7.606460e+00
|
||||
245 5 O 4.977333e+00 1.094247e+01 1.015029e+01
|
||||
246 5 O 1.043477e+01 1.015454e+01 9.089180e+00
|
||||
247 5 O 9.535476e+00 6.301822e+00 1.816699e+00
|
||||
248 5 O 1.552808e+01 1.144191e+00 1.519681e+01
|
||||
249 5 O 1.643767e+01 1.437181e+01 1.289489e+01
|
||||
250 5 O 1.091681e+01 1.775211e+00 6.712531e+00
|
||||
251 5 O 6.888525e-01 4.091292e-01 1.429317e+01
|
||||
252 5 O 6.694814e+00 2.882721e+00 2.535634e-01
|
||||
253 5 O 1.047938e+00 8.250440e+00 1.753867e+00
|
||||
254 5 O 1.464109e+01 1.023705e+01 3.637764e+00
|
||||
255 5 O 2.256166e+00 9.028643e+00 1.680798e+01
|
||||
256 5 O 1.332826e+01 1.200629e+01 1.563999e+01
|
||||
257 5 O 1.081140e+01 4.106231e+00 1.942768e+00
|
||||
258 5 O 1.311923e+01 8.303840e+00 1.642711e+00
|
||||
259 5 O 1.297657e+01 1.198365e+01 1.312693e+01
|
||||
260 5 O 3.559756e+00 1.653941e+01 2.232191e-01
|
||||
261 5 O 4.529934e+00 9.409878e+00 7.373908e+00
|
||||
262 5 O 4.398306e+00 1.632533e+01 6.543641e+00
|
||||
263 5 O 1.073098e+01 5.449152e+00 1.585358e+01
|
||||
264 5 O 2.733990e+00 5.889347e+00 1.080836e+01
|
||||
265 5 O 1.016339e+01 2.246982e+00 1.087881e+01
|
||||
266 5 O 6.553778e+00 1.107837e+01 1.226198e+01
|
||||
267 5 O 1.595796e+01 1.362837e+01 7.114217e+00
|
||||
268 5 O 1.133600e+01 1.407881e+01 8.095002e+00
|
||||
269 5 O 1.024524e+01 2.890919e+00 1.519263e+01
|
||||
270 5 O 1.112408e+01 1.150050e+01 6.663344e+00
|
||||
271 5 O 3.901008e-01 1.668551e+01 4.034335e+00
|
||||
272 5 O 6.811405e+00 2.905989e-03 1.301641e+01
|
||||
273 5 O 1.589244e+01 8.267193e+00 8.708730e+00
|
||||
274 5 O 6.404975e-01 7.067821e+00 1.666581e+01
|
||||
275 5 O 1.101215e+01 1.089847e+01 1.155258e+01
|
||||
276 5 O 2.771512e+00 5.451642e+00 4.756501e+00
|
||||
277 5 O 1.049734e+01 3.483000e-01 1.908527e+00
|
||||
278 5 O 5.876238e+00 1.124687e+01 1.449056e+01
|
||||
279 5 O 1.191574e+01 1.321137e+01 1.681913e+00
|
||||
280 5 O 2.973769e+00 7.490468e-01 1.313795e+01
|
||||
281 5 O 4.242483e+00 7.593485e+00 4.108856e+00
|
||||
282 5 O 1.768002e+00 7.962415e+00 4.380427e+00
|
||||
283 5 O 1.260077e+00 9.877858e+00 1.298359e+01
|
||||
284 5 O 5.653317e-01 5.049104e+00 8.959625e-01
|
||||
285 5 O 3.606027e+00 1.385174e+01 1.391730e+01
|
||||
286 5 O 2.572665e+00 1.468375e+00 1.061835e+01
|
||||
287 5 O 7.659950e+00 8.941159e+00 5.228700e+00
|
||||
288 5 O 1.948209e+00 1.035285e+00 3.317101e+00
|
||||
289 5 O 4.194984e+00 1.502091e+01 1.167043e+01
|
||||
290 5 O 4.188620e+00 5.049557e+00 8.976280e+00
|
||||
291 5 O 7.588929e+00 1.609695e+01 4.955351e+00
|
||||
292 5 O 1.129815e+01 6.629681e-01 9.072120e+00
|
||||
293 5 O 8.813608e+00 8.367274e+00 3.299678e+00
|
||||
294 5 O 4.681998e+00 8.332425e-01 4.738584e+00
|
||||
295 5 O 2.781892e+00 1.416845e+01 8.690329e-01
|
||||
296 5 O 1.551760e+01 5.586714e-01 8.283125e+00
|
||||
297 5 O 1.317337e+01 1.597155e+01 5.452278e+00
|
||||
298 5 O 1.508039e+01 1.313232e+01 9.208177e+00
|
||||
299 5 O 1.461216e+01 1.383899e+01 1.464331e+01
|
||||
300 5 O 2.625867e+00 1.633831e+01 4.504447e+00
|
||||
301 5 O 8.062959e+00 7.170445e+00 1.106774e+01
|
||||
302 5 O 1.256610e+01 2.825230e+00 1.134333e+00
|
||||
303 5 O 3.064808e-01 1.373310e+01 1.056581e+01
|
||||
304 5 O 1.132750e+01 1.357523e+01 1.175902e+01
|
||||
305 5 O 1.383333e+01 6.757567e+00 9.974497e+00
|
||||
306 5 O 1.397650e+01 8.180169e+00 1.218757e+01
|
||||
307 5 O 4.902243e+00 9.731176e+00 1.649084e+01
|
||||
308 5 O 1.312109e+01 1.411586e+01 1.658380e+01
|
||||
309 5 O 1.315635e+01 1.220385e+01 1.067064e+01
|
||||
310 5 O 1.330466e+00 3.785524e+00 5.232882e+00
|
||||
311 5 O 6.843304e+00 1.615065e+01 7.557455e+00
|
||||
312 5 O 4.373516e+00 9.320531e+00 2.132394e+00
|
||||
313 5 O 1.409968e+01 1.421479e+01 1.944806e+00
|
||||
314 5 O 1.534655e+01 3.410008e+00 7.011895e+00
|
||||
315 5 O 1.613195e+01 1.106404e+01 1.827476e+00
|
||||
316 5 O 4.907803e+00 1.534091e+00 1.697364e+01
|
||||
317 5 O 4.781904e+00 1.555702e+01 9.066007e+00
|
||||
318 5 O 9.512560e+00 1.696628e+01 1.068180e+01
|
||||
319 5 O 1.159156e+01 1.238021e+00 1.373963e+01
|
||||
320 5 O 1.197871e+01 6.421695e+00 1.182045e+01
|
||||
321 5 O 3.635877e+00 1.100668e+01 3.543081e+00
|
||||
322 5 O 1.361561e+01 3.645413e-01 6.451162e-01
|
||||
323 5 O 5.973423e+00 2.145846e+00 6.261072e+00
|
||||
324 5 O 5.984172e-01 1.220768e+01 1.257210e+01
|
||||
325 5 O 3.428813e+00 1.131091e+01 1.187606e+00
|
||||
326 5 O 1.162780e+01 1.045290e+00 1.639689e+01
|
||||
327 5 O 2.420522e+00 1.547519e+00 7.244052e-01
|
||||
328 5 O 1.322756e+01 1.872879e+00 7.726507e+00
|
||||
329 5 O 4.530159e+00 4.905622e+00 3.400555e-01
|
||||
330 5 O 7.525041e+00 9.938658e+00 1.608110e+01
|
||||
331 5 O 1.706602e+01 1.612220e+01 9.512243e+00
|
||||
332 5 O 1.089725e+01 4.381132e+00 1.161617e+01
|
||||
333 5 O 1.560961e+01 1.581985e+01 5.335423e+00
|
||||
334 5 O 1.645636e+01 6.990413e+00 3.577370e+00
|
||||
335 5 O 1.162149e+01 7.341859e+00 1.470122e+01
|
||||
336 5 O 6.562324e+00 1.270834e+01 4.968162e+00
|
||||
337 5 O 1.196114e+01 1.397577e+01 5.784733e+00
|
||||
338 5 O 4.919566e+00 6.753923e+00 1.664671e+00
|
||||
339 5 O 3.195228e+00 4.815897e+00 1.540082e+01
|
||||
340 5 O 1.115431e+00 1.238625e+01 1.722494e+01
|
||||
341 5 O 9.565649e+00 8.931281e+00 1.128428e+01
|
||||
342 5 O 8.305172e+00 8.321227e+00 5.919459e-01
|
||||
343 5 O 8.325246e+00 1.291100e+01 3.369615e+00
|
||||
344 5 O 1.563873e+01 1.443215e+00 1.877041e+00
|
||||
345 5 O 1.768083e+00 5.744766e+00 8.438322e+00
|
||||
346 5 O 1.449391e+01 2.978567e+00 1.406799e+01
|
||||
347 5 O 1.383220e+00 9.218052e-01 8.477339e+00
|
||||
348 5 O 1.111011e+01 1.566938e+01 4.891680e-01
|
||||
349 5 O 1.074268e+00 7.447494e+00 1.218342e+01
|
||||
350 5 O 3.140838e+00 1.162746e+01 1.189946e+01
|
||||
351 5 O 1.621160e+01 1.391139e+01 4.623220e-01
|
||||
352 5 O 1.275513e+01 1.068163e+01 5.136484e+00
|
||||
353 5 O 1.716633e+01 9.618747e+00 3.830893e+00
|
||||
354 5 O 3.966752e+00 1.303378e+01 5.189700e+00
|
||||
355 5 O 1.245900e+01 8.886525e+00 1.672264e+01
|
||||
356 5 O 1.135558e+01 3.324847e+00 9.070265e+00
|
||||
357 5 O 1.026067e+01 5.295457e+00 9.310209e+00
|
||||
358 5 O 6.529887e+00 8.144123e+00 3.241004e+00
|
||||
359 5 O 2.223786e+00 1.548999e+01 1.024465e+01
|
||||
360 5 O 1.463713e+01 1.531940e+01 8.543845e+00
|
||||
361 5 O 1.873958e+00 3.425151e+00 8.931089e+00
|
||||
362 5 O 4.017075e+00 7.118767e+00 1.615329e+01
|
||||
363 5 O 3.075151e+00 1.129628e+01 7.059425e+00
|
||||
364 5 O 1.300219e+01 3.873650e+00 3.028712e+00
|
||||
365 5 O 8.342268e+00 4.382941e+00 1.454994e+01
|
||||
366 5 O 3.528163e+00 7.025381e+00 1.302598e+01
|
||||
367 5 O 6.494789e-02 1.855578e+00 6.266546e+00
|
||||
368 5 O 3.491007e+00 7.655916e+00 8.948257e+00
|
||||
369 5 O 7.030401e-01 2.997754e+00 2.147780e+00
|
||||
370 5 O 5.440354e+00 1.558045e+01 1.397354e+01
|
||||
371 5 O 6.402702e+00 1.190422e+01 1.702606e+01
|
||||
372 5 O 1.702469e+01 9.460777e+00 1.702193e+01
|
||||
373 5 O 7.168188e+00 9.295973e+00 1.067296e+01
|
||||
374 5 O 7.856796e+00 8.611785e+00 1.283357e+01
|
||||
375 5 O 1.588931e+01 3.865359e+00 1.195485e+01
|
||||
376 5 O 4.679786e+00 9.168294e+00 1.198238e+01
|
||||
377 5 O 1.120309e+01 9.301233e+00 6.433820e+00
|
||||
378 5 O 1.071081e+01 8.619959e+00 1.687510e+00
|
||||
379 5 O 8.292925e+00 3.867806e+00 2.333023e+00
|
||||
380 5 O 6.511394e+00 6.207515e+00 9.603597e+00
|
||||
381 5 O 8.197314e+00 1.328281e+01 4.808307e-01
|
||||
382 5 O 4.119653e-01 1.667685e+01 6.688413e+00
|
||||
383 5 O 6.372751e+00 1.462676e+01 2.136700e+00
|
||||
384 5 O 1.780753e+00 2.809155e+00 1.436764e+01
|
||||
385 5 O 1.497434e+01 1.056846e+01 9.681641e+00
|
||||
386 5 O 1.339273e+01 1.243471e+01 3.378432e+00
|
||||
387 5 O 1.599955e+01 1.595983e-01 1.270081e+01
|
||||
388 5 O 1.320162e+01 4.330453e+00 1.201887e+01
|
||||
389 5 O 1.173011e+01 1.007780e+01 1.450696e+01
|
||||
390 5 O 1.409198e+01 9.788255e+00 1.408999e+01
|
||||
391 5 O 1.622722e+01 4.394823e+00 2.629549e+00
|
||||
392 5 O 1.926817e+00 1.290621e+01 3.481618e+00
|
||||
393 5 O 9.375474e+00 1.483130e+01 9.470346e+00
|
||||
394 5 O 9.220962e+00 1.246736e+01 8.263290e+00
|
||||
395 5 O 1.201253e+01 8.324406e+00 3.761345e+00
|
||||
396 5 O 7.147797e+00 6.122342e+00 1.317310e+01
|
||||
397 5 O 1.438421e+01 9.864563e+00 2.701221e-01
|
||||
398 5 O 5.694145e+00 8.236565e+00 1.408562e+01
|
||||
399 5 O 1.091213e+00 1.427621e+01 8.106352e+00
|
||||
400 5 O 9.223117e+00 1.521848e+01 1.528622e+01
|
||||
401 5 O 1.177700e+01 6.735147e+00 5.486580e+00
|
||||
402 5 O 8.805597e+00 1.692532e+01 7.768679e-02
|
||||
403 5 O 8.025028e+00 1.284331e+01 1.552235e+01
|
||||
404 5 O 2.292048e+00 1.107387e+01 9.464413e+00
|
||||
405 5 O 1.412050e+01 1.722700e+01 3.332700e+00
|
||||
406 5 O 7.550957e-02 2.176698e+00 1.049824e+01
|
||||
407 5 O 3.754368e+00 1.325208e+01 9.904351e+00
|
||||
408 5 O 6.147910e+00 3.504008e+00 9.509642e+00
|
||||
409 5 O 5.500813e+00 1.406676e+01 7.124490e+00
|
||||
Executable
+40
@@ -0,0 +1,40 @@
|
||||
#!/usr/bin/env python
|
||||
import numpy as np
|
||||
import matplotlib.pyplot as plt
|
||||
|
||||
# total ND
|
||||
fig, ax = plt.subplots(nrows=2, sharex=True)
|
||||
d = np.loadtxt("test.sq")
|
||||
ax[0].plot(d[:, 0], d[:, -1], "-", label="dump2sq")
|
||||
d = np.loadtxt("rmcp_total_nd.sq")
|
||||
ax[0].plot(d[:, 0], d[:, 1], "-", label="rmc")
|
||||
ax[0].legend(loc="best")
|
||||
|
||||
# total XRD
|
||||
d = np.loadtxt("test.sq")
|
||||
ax[1].plot(d[:, 0], d[:, -2], "-", label="dump2sq")
|
||||
d = np.loadtxt("rmcp_total_xrd.sq")
|
||||
ax[1].plot(d[:, 0], d[:, 1], "-", label="rmc")
|
||||
ax[1].legend(loc="best")
|
||||
|
||||
|
||||
|
||||
# ppcf
|
||||
rmc = np.loadtxt("rmcp.ppcf")
|
||||
dum = np.loadtxt("test.gr")
|
||||
fig, ax = plt.subplots(nrows=rmc.shape[1]-1, sharex=True)
|
||||
for i in range(1, rmc.shape[1]):
|
||||
ax[i-1].plot(dum[:, 0], dum[:, i], label="dump2sq")
|
||||
ax[i-1].plot(rmc[:, 0], rmc[:, i], label="rmp")
|
||||
|
||||
# ppcf
|
||||
rmc = np.loadtxt("rmcp.psq")
|
||||
dum = np.loadtxt("test.sq")
|
||||
fig, ax = plt.subplots(nrows=rmc.shape[1]-1, sharex=True)
|
||||
for i in range(1, rmc.shape[1]):
|
||||
ax[i-1].plot(dum[:, 0], dum[:, i], label="dump2sq")
|
||||
ax[i-1].plot(rmc[:, 0], rmc[:, i], label="rmp")
|
||||
|
||||
|
||||
|
||||
plt.show()
|
||||
File diff suppressed because it is too large
Load Diff
Reference in New Issue
Block a user