316 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.570000 0.000000 0.000000 }, { 0.000000 19.800000 0.000000 }, { 0.000000 0.000000 28.390000 }] Zr 2.628916 2.414214 3.594174 2.365581 Zr 4.123923 17.485380 3.509004 2.344552 Zr 1.933725 19.352322 5.568698 2.305482 Zr 5.258375 0.594000 5.073009 2.306883 Zr 4.799709 0.550440 1.586433 2.306147 Zr 1.483201 19.310940 2.013703 2.302808 Zr 4.156084 17.385786 17.789174 2.365583 Zr 2.661077 2.314620 17.704004 2.344553 Zr 4.851275 0.447678 19.763699 2.305484 Zr 1.526625 19.206000 19.268009 2.306886 Zr 1.985291 19.249560 15.781433 2.306150 Zr 5.301799 0.489060 16.208703 2.302810 Zr 10.941084 12.314214 10.600826 2.365584 Zr 9.446077 7.585380 10.685996 2.344552 Zr 11.636275 9.452322 8.626302 2.305483 Zr 8.311625 10.494000 9.121991 2.306884 Zr 8.770291 10.450440 12.608567 2.306149 Zr 12.086799 9.410940 12.181297 2.302809 Zr 9.413916 7.485786 24.795826 2.365581 Zr 10.908923 12.214620 24.880996 2.344551 Zr 8.718725 10.347678 22.821302 2.305480 Zr 12.043375 9.306000 23.316991 2.306880 Zr 11.584709 9.349560 26.803567 2.306148 Zr 8.268201 10.389060 26.376297 2.302809 H 4.004507 6.409260 5.388422 0.137776 H 5.125389 8.187300 6.683006 0.131559 H 3.767032 6.472620 1.569967 0.137823 H 5.115890 8.197200 0.442884 0.139146 H 2.819846 13.368960 1.751663 0.142269 H 1.302720 11.618640 0.922675 0.135994 H 2.430387 13.452120 4.880241 0.137727 H 1.070673 11.713680 6.115206 0.137537 H 6.217774 0.297000 9.465226 0.125399 H 6.240843 0.685080 11.869859 0.147292 H 2.780493 13.390740 19.583422 0.137776 H 1.659611 11.612700 20.878006 0.131560 H 3.017968 13.327380 15.764967 0.137823 H 1.669110 11.602800 14.637884 0.139146 H 3.965154 6.431040 15.946663 0.142269 H 5.482280 8.181360 15.117675 0.135994 H 4.354613 6.347880 19.075241 0.137727 H 5.714327 8.086320 20.310206 0.137537 H 0.567226 19.503000 23.660226 0.125399 H 0.544157 19.114920 26.064859 0.147292 H 9.565493 16.309260 8.806578 0.137776 H 8.444611 18.087300 7.511994 0.131559 H 9.802968 16.372620 12.625033 0.137823 H 8.454110 18.097200 13.752116 0.139146 H 10.750154 3.468960 12.443337 0.142269 H 12.267280 1.718640 13.272325 0.135993 H 11.139613 3.552120 9.314759 0.137727 H 12.499327 1.813680 8.079794 0.137537 H 7.352226 10.197000 4.729774 0.125399 H 7.329157 10.585080 2.325141 0.147293 H 10.789507 3.490740 23.001578 0.137776 H 11.910389 1.712700 21.706994 0.131560 H 10.552032 3.427380 26.820033 0.137823 H 11.900890 1.702800 27.947116 0.139146 H 9.604846 16.331040 26.638337 0.142270 H 8.087720 18.081360 27.467325 0.135994 H 9.215387 16.247880 23.509759 0.137727 H 7.855673 17.986320 22.274794 0.137537 H 13.002774 9.603000 18.924774 0.125398 H 13.025843 9.214920 16.520141 0.147293 C 4.592088 3.797640 5.629737 0.675245 C 4.985618 5.047020 6.387750 -0.088917 C 4.627370 6.235020 6.061265 -0.124786 C 5.251590 7.278480 6.830634 -0.114672 C 6.080717 6.771600 7.812928 -0.126375 C 6.957339 7.563600 8.653272 0.677083 C 4.296262 3.678840 1.195219 0.696503 C 4.776640 5.021280 0.641614 -0.112975 C 4.437390 6.274620 0.959582 -0.115467 C 5.197310 7.284420 0.281061 -0.113697 C 6.038650 6.720120 27.754064 -0.110463 C 6.949197 7.448760 26.859779 0.660505 C 1.990719 16.135020 1.561450 0.680947 C 1.492700 14.754960 0.979455 -0.132155 C 2.035500 13.515480 1.269033 -0.113180 C 1.234870 12.523500 0.718267 -0.107061 C 0.291755 13.052160 28.211143 -0.134583 C 12.930853 12.252240 27.296985 0.675644 C 2.272975 16.146900 5.695034 0.672103 C 1.601260 14.895540 6.075460 -0.127182 C 1.831950 13.640220 5.570118 -0.111830 C 1.017750 12.628440 6.271351 -0.128014 C 0.217120 13.180860 7.134407 -0.104433 C 12.915926 12.367080 8.051404 0.677617 C 3.867450 0.108900 7.943522 0.669432 C 4.199915 0.164340 9.357344 -0.107010 C 5.441570 0.297000 9.973407 -0.105733 C 5.509420 0.415800 11.367356 -0.110397 C 4.233840 0.049500 11.867020 -0.112979 C 3.962440 -0.011880 13.295037 0.663138 C 2.192912 16.002360 19.824737 0.675246 C 1.799382 14.752980 20.582750 -0.088916 C 2.157630 13.564980 20.256265 -0.124786 C 1.533410 12.521520 21.025634 -0.114672 C 0.704283 13.028400 22.007928 -0.126375 C 13.397661 12.236400 22.848272 0.677084 C 2.488738 16.121160 15.390219 0.696503 C 2.008360 14.778720 14.836614 -0.112976 C 2.347610 13.525380 15.154582 -0.115467 C 1.587690 12.515580 14.476061 -0.113697 C 0.746350 13.079880 13.559064 -0.110463 C 13.405803 12.351240 12.664779 0.660505 C 4.794281 3.664980 15.756450 0.680946 C 5.292300 5.045040 15.174455 -0.132153 C 4.749500 6.284520 15.464033 -0.113180 C 5.550130 7.276500 14.913267 -0.107062 C 6.493245 6.747840 14.016143 -0.134580 C 7.424147 7.547760 13.101985 0.675643 C 4.512025 3.653100 19.890034 0.672103 C 5.183740 4.904460 20.270460 -0.127182 C 4.953050 6.159780 19.765118 -0.111830 C 5.767250 7.171560 20.466351 -0.128015 C 6.567880 6.619140 21.329407 -0.104432 C 7.439074 7.432920 22.246404 0.677616 C 2.917550 19.691100 22.138522 0.669433 C 2.585085 19.635660 23.552344 -0.107010 C 1.343430 19.503000 24.168407 -0.105733 C 1.275580 19.384200 25.562356 -0.110398 C 2.551160 19.750500 26.062020 -0.112979 C 2.822560 0.011880 27.490037 0.663138 C 8.977912 13.697640 8.565263 0.675245 C 8.584382 14.947020 7.807250 -0.088917 C 8.942630 16.135020 8.133735 -0.124785 C 8.318410 17.178480 7.364366 -0.114673 C 7.489283 16.671600 6.382072 -0.126375 C 6.612661 17.463600 5.541728 0.677084 C 9.273738 13.578840 12.999781 0.696503 C 8.793360 14.921280 13.553386 -0.112976 C 9.132610 16.174620 13.235418 -0.115467 C 8.372690 17.184420 13.913939 -0.113697 C 7.531350 16.620120 14.830936 -0.110464 C 6.620803 17.348760 15.725221 0.660505 C 11.579281 6.235020 12.633550 0.680946 C 12.077300 4.854960 13.215545 -0.132152 C 11.534500 3.615480 12.925967 -0.113181 C 12.335130 2.623500 13.476733 -0.107061 C 13.278245 3.152160 14.373857 -0.134581 C 0.639147 2.352240 15.288015 0.675643 C 11.297025 6.246900 8.499966 0.672103 C 11.968740 4.995540 8.119540 -0.127182 C 11.738050 3.740220 8.624882 -0.111830 C 12.552250 2.728440 7.923649 -0.128014 C 13.352880 3.280860 7.060593 -0.104433 C 0.654074 2.467080 6.143596 0.677617 C 9.702550 10.008900 6.251478 0.669432 C 9.370085 10.064340 4.837656 -0.107010 C 8.128430 10.197000 4.221593 -0.105734 C 8.060580 10.315800 2.827644 -0.110398 C 9.336160 9.949500 2.327980 -0.112979 C 9.607560 9.888120 0.899963 0.663139 C 11.377088 6.102360 22.760263 0.675245 C 11.770618 4.852980 22.002250 -0.088916 C 11.412370 3.664980 22.328735 -0.124786 C 12.036590 2.621520 21.559366 -0.114672 C 12.865717 3.128400 20.577072 -0.126375 C 0.172339 2.336400 19.736728 0.677083 C 11.081262 6.221160 27.194781 0.696503 C 11.561640 4.878720 27.748386 -0.112975 C 11.222390 3.625380 27.430418 -0.115467 C 11.982310 2.615580 28.108939 -0.113697 C 12.823650 3.179880 0.635936 -0.110463 C 0.164197 2.451240 1.530221 0.660505 C 8.775719 13.564980 26.828550 0.680947 C 8.277700 14.945040 27.410545 -0.132154 C 8.820500 16.184520 27.120967 -0.113180 C 8.019870 17.176500 27.671733 -0.107061 C 7.076755 16.647840 0.178857 -0.134583 C 6.145853 17.447760 1.093015 0.675644 C 9.057975 13.553100 22.694966 0.672103 C 8.386260 14.804460 22.314540 -0.127181 C 8.616950 16.059780 22.819882 -0.111831 C 7.802750 17.071560 22.118649 -0.128015 C 7.002120 16.519140 21.255593 -0.104432 C 6.130926 17.332920 20.338596 0.677616 C 10.652450 9.791100 20.446478 0.669432 C 10.984915 9.735660 19.032656 -0.107009 C 12.226570 9.603000 18.416593 -0.105734 C 12.294420 9.484200 17.022644 -0.110398 C 11.018840 9.850500 16.522980 -0.112978 C 10.747440 9.911880 15.094963 0.663138 S 6.187920 5.070780 7.636910 0.143473 S 5.930090 4.991580 27.734191 0.134139 S 0.293112 14.743080 28.202626 0.191845 S 0.388102 14.832180 7.341654 0.147158 S 3.081747 19.629720 10.657606 0.157881 S 0.597080 14.729220 21.831910 0.143474 S 0.854910 14.808420 13.539191 0.134139 S 6.491888 5.056920 14.007626 0.191844 S 6.396898 4.967820 21.536654 0.147156 S 3.703253 0.170280 24.852606 0.157882 S 7.382080 14.970780 6.558090 0.143474 S 7.639910 14.891580 14.850809 0.134140 S 13.276888 4.843080 14.382374 0.191844 S 13.181898 4.932180 6.853346 0.147157 S 10.488253 9.729720 3.537394 0.157881 S 12.972920 4.829220 20.753090 0.143475 S 12.715090 4.908420 0.655809 0.134139 S 7.078112 14.956920 0.187374 0.191846 S 7.173102 14.867820 21.048346 0.147156 S 9.866747 10.070280 17.732394 0.157882 O 4.929981 1.938420 3.375571 -1.064133 O 2.944690 1.057320 2.089504 -1.118596 O 1.062531 0.683100 3.798582 -1.050958 O 3.197092 1.104840 5.053420 -1.117898 O 4.020791 18.536760 5.496304 -0.904365 O 5.155243 19.277280 3.415317 -1.161634 O 3.615048 18.503100 1.581323 -0.906067 O 2.241764 18.344700 3.690700 -1.157353 O 3.418283 3.809520 2.120733 -0.627065 O 4.707433 2.686860 0.746657 -0.581460 O 7.662979 6.809220 26.033630 -0.580126 O 7.011619 8.715960 27.120967 -0.641578 O 12.364984 13.010580 9.036537 -0.621159 O 12.674380 11.212740 7.719241 -0.599890 O 3.712752 3.934260 4.863207 -0.526860 O 5.271945 2.722500 6.001646 -0.669711 O 2.690931 19.552500 7.588647 -0.602710 O 4.872987 0.443520 7.296230 -0.556437 O 4.943551 0.326700 13.999109 -0.584672 O 2.787278 19.429740 13.683980 -0.610980 O 6.926128 8.811000 8.536873 -0.618613 O 7.699618 6.916140 9.502133 -0.614347 O 12.900999 10.992960 27.580885 -0.643752 O 12.419264 12.868020 26.388505 -0.557928 O 1.388211 17.127000 1.274711 -0.612004 O 2.997613 16.020180 2.293912 -0.594398 O 1.773599 17.208180 6.231605 -0.651078 O 3.179451 15.984540 4.880241 -0.549009 O 1.855019 17.861580 17.570571 -1.064139 O 3.840310 18.742680 16.284504 -1.118596 O 5.722469 19.116900 17.993582 -1.050958 O 3.587908 18.695160 19.248420 -1.117900 O 2.764209 1.263240 19.691304 -0.904371 O 1.629757 0.522720 17.610317 -1.161635 O 3.169952 1.296900 15.776323 -0.906067 O 4.543236 1.455300 17.885700 -1.157355 O 3.366717 15.990480 16.315733 -0.627065 O 2.077567 17.113140 14.941657 -0.581460 O 12.692021 12.990780 11.838630 -0.580125 O 13.343381 11.084040 12.925967 -0.641578 O 7.990016 6.789420 23.231537 -0.621159 O 7.680620 8.587260 21.914241 -0.599890 O 3.072248 15.865740 19.058207 -0.526860 O 1.513055 17.077500 20.196646 -0.669712 O 4.094069 0.247500 21.783647 -0.602709 O 1.912013 19.356480 21.491230 -0.556437 O 1.841449 19.473300 28.194109 -0.584672 O 3.997722 0.370260 27.878980 -0.610979 O 13.428872 10.989000 22.731873 -0.618614 O 12.655382 12.883860 23.697133 -0.614347 O 7.454001 8.807040 13.385885 -0.643752 O 7.935736 6.931980 12.193505 -0.557928 O 5.396789 2.673000 15.469711 -0.612004 O 3.787387 3.779820 16.488912 -0.594397 O 5.011401 2.591820 20.426605 -0.651077 O 3.605549 3.815460 19.075241 -0.549009 O 8.640019 11.838420 10.819429 -1.064137 O 10.625310 10.957320 12.105496 -1.118596 O 12.507469 10.583100 10.396418 -1.050962 O 10.372908 11.004840 9.141580 -1.117899 O 9.549209 8.636760 8.698696 -0.904364 O 8.414757 9.377280 10.779683 -1.161635 O 9.954952 8.603100 12.613677 -0.906073 O 11.328236 8.444700 10.504300 -1.157353 O 10.151717 13.709520 12.074267 -0.627066 O 8.862567 12.586860 13.448343 -0.581460 O 5.907021 16.709220 16.551370 -0.580126 O 6.558381 18.615960 15.464033 -0.641578 O 1.205016 3.110580 5.158463 -0.621159 O 0.895620 1.312740 6.475759 -0.599890 O 9.857248 13.834260 9.331793 -0.526860 O 8.298055 12.622500 8.193354 -0.669712 O 10.879069 9.652500 6.606353 -0.602709 O 8.697013 10.343520 6.898770 -0.556437 O 8.626449 10.226700 0.195891 -0.584672 O 10.782722 9.529740 0.511020 -0.610979 O 6.643872 18.711000 5.658127 -0.618613 O 5.870382 16.816140 4.692867 -0.614348 O 0.669001 1.092960 15.004115 -0.643752 O 1.150736 2.968020 16.196495 -0.557928 O 12.181789 7.227000 12.920289 -0.612004 O 10.572387 6.120180 11.901088 -0.594397 O 11.796401 7.308180 7.963395 -0.651077 O 10.390549 6.084540 9.314759 -0.549008 O 11.714981 7.961580 25.014429 -1.064132 O 9.729690 8.842680 26.300496 -1.118596 O 7.847531 9.216900 24.591418 -1.050957 O 9.982092 8.795160 23.336580 -1.117898 O 10.805791 11.163240 22.893696 -0.904361 O 11.940243 10.422720 24.974683 -1.161632 O 10.400048 11.196900 26.808677 -0.906072 O 9.026764 11.355300 24.699300 -1.157353 O 10.203283 6.090480 26.269267 -0.627065 O 11.492433 7.213140 27.643343 -0.581460 O 0.877979 3.090780 2.356370 -0.580125 O 0.226619 1.184040 1.269033 -0.641578 O 5.579984 16.689420 19.353463 -0.621159 O 5.889380 18.487260 20.670759 -0.599890 O 10.497752 5.965740 23.526793 -0.526860 O 12.056945 7.177500 22.388354 -0.669712 O 9.475931 10.147500 20.801353 -0.602709 O 11.657987 9.456480 21.093770 -0.556437 O 11.728551 9.573300 14.390891 -0.584671 O 9.572278 10.270260 14.706020 -0.610979 O 0.141128 1.089000 19.853127 -0.618613 O 0.914618 2.983860 18.887867 -0.614347 O 6.115999 18.707040 0.809115 -0.643752 O 5.634264 16.831980 2.001495 -0.557928 O 8.173211 12.573000 27.115289 -0.612004 O 9.782613 13.679820 26.096088 -0.594397 O 8.558599 12.491820 22.158395 -0.651077 O 9.964451 13.715460 23.509759 -0.549009 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zr 2.628916 2.414214 3.594174 2.365581 85.371973 0.15817528E+04 0.46947857E+05 16.115559 13.355041 2.073759 2.457889 0.999230 55.218409 133.021071 0.488029 0.422847 -1.159738 0.012440 -0.046630 -0.000470 0.048263 -0.048060 0.002534 0.000781 -0.126823 -0.207406 -0.069423 -0.044711 0.114134 20.152560 17.790142 0.333360 0.096691 17.298412 0.058339 25.369125 -0.007228 2 Zr 4.123923 17.485380 3.509004 2.344552 82.856855 0.15389347E+04 0.45428488E+05 15.878395 13.223463 2.035813 2.444559 0.999101 55.578763 134.139023 0.486964 0.426090 -1.155899 -0.010587 0.041776 0.000780 0.043104 -0.051327 -0.006067 0.008451 -0.156050 -0.262886 -0.088354 -0.049284 0.137638 19.708932 19.547829 1.034801 0.570640 16.894613 0.285880 22.684355 -0.010523 3 Zr 1.933725 19.352322 5.568698 2.305482 109.448261 0.22516102E+04 0.72448680E+05 17.072728 14.335701 1.659420 2.320072 0.999302 56.788814 138.969683 0.556151 0.342276 -1.231942 -0.000879 0.012009 -0.031524 0.033745 0.073877 -0.070644 -0.017932 0.135539 0.077493 -0.114428 -0.020521 0.134949 20.872546 14.103148 -2.292092 0.333850 26.364665 0.923870 22.149827 -0.020823 4 Zr 5.258375 0.594000 5.073009 2.306883 106.906277 0.22097681E+04 0.70841047E+05 16.820846 14.219035 1.664126 2.319982 0.999429 56.845579 139.310551 0.556856 0.343103 -1.229959 0.002740 0.000044 -0.055368 0.055436 0.051531 0.043646 0.029696 0.237904 -0.112735 -0.116674 -0.043845 0.160519 20.349713 13.950773 -2.985310 1.432065 24.771449 0.558642 22.326916 -0.019084 5 Zr 4.799709 0.550440 1.586433 2.306147 106.133623 0.22135451E+04 0.70938999E+05 16.709748 14.192283 1.699300 2.332341 0.999373 56.699137 138.587731 0.560095 0.341230 -1.232571 -0.019567 0.002815 0.032295 0.037865 0.037980 -0.069707 -0.036635 0.185259 0.049840 -0.113359 -0.025741 0.139100 20.205002 14.349604 -3.128584 0.035948 24.949619 0.726762 21.315782 -0.019188 6 Zr 1.483201 19.310940 2.013703 2.302808 108.810048 0.22398442E+04 0.71999609E+05 17.019014 14.321791 1.700837 2.330176 0.999377 56.904759 139.336042 0.554863 0.343406 -1.230519 -0.006174 0.000871 0.044944 0.045374 0.103382 0.056684 -0.004080 0.176689 -0.094006 -0.128808 -0.035672 0.164480 20.690500 14.461585 -3.362992 1.768801 24.883711 -0.438921 22.726204 -0.022774 7 Zr 4.156084 17.385786 17.789174 2.365583 85.371810 0.15817484E+04 0.46947706E+05 16.115557 13.355036 2.073738 2.457882 0.999230 55.218423 133.021191 0.488028 0.422848 -1.159737 -0.012439 0.046630 -0.000470 0.048263 -0.048058 -0.002534 -0.000781 -0.126821 -0.207411 -0.069425 -0.044708 0.114132 20.152564 17.790145 0.333353 -0.096694 17.298403 -0.058337 25.369144 -0.007231 8 Zr 2.661077 2.314620 17.704004 2.344553 82.856791 0.15389330E+04 0.45428429E+05 15.878394 13.223461 2.035808 2.444557 0.999101 55.578781 134.139105 0.486963 0.426091 -1.155899 0.010587 -0.041776 0.000781 0.043104 -0.051328 0.006067 -0.008451 -0.156051 -0.262884 -0.088353 -0.049285 0.137638 19.708933 19.547828 1.034798 -0.570640 16.894610 -0.285880 22.684362 -0.010524 9 Zr 4.851275 0.447678 19.763699 2.305484 109.448378 0.22516124E+04 0.72448769E+05 17.072743 14.335711 1.659413 2.320070 0.999302 56.788830 138.969757 0.556151 0.342276 -1.231942 0.000880 -0.012008 -0.031523 0.033744 0.073877 0.070641 0.017931 0.135541 0.077485 -0.114427 -0.020520 0.134948 20.872569 14.103164 -2.292101 -0.333847 26.364703 -0.923884 22.149840 -0.020823 10 Zr 1.526625 19.206000 19.268009 2.306886 106.906082 0.22097631E+04 0.70840843E+05 16.820826 14.219018 1.664124 2.319982 0.999429 56.845527 139.310365 0.556857 0.343103 -1.229959 -0.002740 -0.000043 -0.055368 0.055436 0.051531 -0.043645 -0.029694 0.237902 -0.112734 -0.116673 -0.043845 0.160518 20.349687 13.950758 -2.985307 -1.432061 24.771419 -0.558640 22.326883 -0.019084 11 Zr 1.985291 19.249560 15.781433 2.306150 106.133482 0.22135417E+04 0.70938859E+05 16.709732 14.192271 1.699301 2.332342 0.999373 56.699105 138.587607 0.560096 0.341230 -1.232571 0.019566 -0.002814 0.032295 0.037865 0.037981 0.069706 0.036634 0.185260 0.049836 -0.113359 -0.025741 0.139100 20.204981 14.349593 -3.128581 -0.035949 24.949590 -0.726758 21.315759 -0.019191 12 Zr 5.301799 0.489060 16.208703 2.302810 108.810176 0.22398467E+04 0.71999716E+05 17.019037 14.321807 1.700822 2.330171 0.999377 56.904758 139.336108 0.554862 0.343407 -1.230519 0.006175 -0.000871 0.044944 0.045375 0.103382 -0.056680 0.004079 0.176690 -0.094005 -0.128807 -0.035671 0.164479 20.690532 14.461609 -3.363009 -1.768810 24.883759 0.438939 22.726228 -0.022779 13 Zr 10.941084 12.314214 10.600826 2.365584 85.371729 0.15817463E+04 0.46947631E+05 16.115553 13.355031 2.073730 2.457880 0.999230 55.218406 133.021164 0.488028 0.422848 -1.159737 -0.012441 -0.046630 0.000470 0.048264 0.048059 0.002534 -0.000781 -0.126816 -0.207410 -0.069424 -0.044707 0.114131 20.152560 17.790137 -0.333372 0.096693 17.298405 -0.058335 25.369138 -0.007229 14 Zr 9.446077 7.585380 10.685996 2.344552 82.856909 0.15389362E+04 0.45428540E+05 15.878395 13.223465 2.035821 2.444562 0.999101 55.578751 134.138957 0.486964 0.426090 -1.155899 0.010588 0.041776 -0.000781 0.043104 0.051329 -0.006067 -0.008452 -0.156054 -0.262889 -0.088355 -0.049286 0.137641 19.708930 19.547819 -1.034796 0.570643 16.894617 -0.285873 22.684353 -0.010522 15 Zr 11.636275 9.452322 8.626302 2.305483 109.448197 0.22516088E+04 0.72448619E+05 17.072719 14.335695 1.659424 2.320073 0.999302 56.788805 138.969631 0.556151 0.342276 -1.231942 0.000880 0.012009 0.031523 0.033745 -0.073878 -0.070643 0.017931 0.135538 0.077493 -0.114428 -0.020520 0.134948 20.872534 14.103142 2.292091 0.333847 26.364658 -0.923869 22.149802 -0.020822 16 Zr 8.311625 10.494000 9.121991 2.306884 106.906354 0.22097699E+04 0.70841121E+05 16.820858 14.219045 1.664118 2.319980 0.999429 56.845586 139.310600 0.556856 0.343103 -1.229958 -0.002742 0.000045 0.055369 0.055437 -0.051530 0.043643 -0.029694 0.237902 -0.112732 -0.116673 -0.043844 0.160517 20.349726 13.950781 2.985310 1.432064 24.771483 -0.558653 22.326915 -0.019086 17 Zr 8.770291 10.450440 12.608567 2.306149 106.133535 0.22135432E+04 0.70938919E+05 16.709737 14.192276 1.699303 2.332342 0.999373 56.699120 138.587657 0.560096 0.341230 -1.232571 0.019566 0.002815 -0.032295 0.037864 -0.037980 -0.069704 0.036634 0.185261 0.049836 -0.113359 -0.025740 0.139098 20.204985 14.349591 3.128574 0.035946 24.949620 -0.726746 21.315744 -0.019188 18 Zr 12.086799 9.410940 12.181297 2.302809 108.809879 0.22398402E+04 0.71999450E+05 17.018999 14.321781 1.700836 2.330176 0.999377 56.904704 139.335878 0.554863 0.343406 -1.230519 0.006174 0.000871 -0.044944 0.045375 -0.103382 0.056683 0.004079 0.176689 -0.094003 -0.128808 -0.035671 0.164479 20.690478 14.461580 3.362994 1.768801 24.883692 0.438923 22.726163 -0.022775 19 Zr 9.413916 7.485786 24.795826 2.365581 85.371972 0.15817528E+04 0.46947860E+05 16.115559 13.355042 2.073757 2.457888 0.999230 55.218410 133.021081 0.488029 0.422847 -1.159738 0.012439 0.046630 0.000469 0.048263 0.048059 -0.002534 0.000781 -0.126824 -0.207405 -0.069423 -0.044711 0.114133 20.152559 17.790146 -0.333354 -0.096691 17.298408 0.058344 25.369124 -0.007229 20 Zr 10.908923 12.214620 24.880996 2.344551 82.856871 0.15389353E+04 0.45428507E+05 15.878394 13.223463 2.035815 2.444560 0.999101 55.578723 134.138895 0.486964 0.426090 -1.155899 -0.010587 -0.041777 -0.000780 0.043105 0.051328 0.006067 0.008451 -0.156052 -0.262888 -0.088354 -0.049284 0.137639 19.708929 19.547823 -1.034799 -0.570636 16.894612 0.285886 22.684351 -0.010525 21 Zr 8.718725 10.347678 22.821302 2.305480 109.448326 0.22516122E+04 0.72448756E+05 17.072728 14.335703 1.659430 2.320075 0.999302 56.788850 138.969759 0.556151 0.342275 -1.231942 -0.000880 -0.012009 0.031524 0.033745 -0.073878 0.070644 -0.017932 0.135535 0.077499 -0.114429 -0.020520 0.134949 20.872544 14.103150 2.292098 -0.333840 26.364668 0.923877 22.149814 -0.020822 22 Zr 12.043375 9.306000 23.316991 2.306880 106.906156 0.22097657E+04 0.70840944E+05 16.820826 14.219021 1.664140 2.319986 0.999429 56.845570 139.310463 0.556857 0.343103 -1.229959 0.002739 -0.000044 0.055368 0.055436 -0.051529 -0.043648 0.029697 0.237906 -0.112732 -0.116676 -0.043845 0.160520 20.349683 13.950758 2.985303 -1.432066 24.771413 0.558646 22.326877 -0.019085 23 Zr 11.584709 9.349560 26.803567 2.306148 106.133447 0.22135408E+04 0.70938827E+05 16.709732 14.192271 1.699297 2.332341 0.999373 56.699080 138.587562 0.560096 0.341230 -1.232571 -0.019567 -0.002814 -0.032296 0.037865 -0.037981 0.069706 -0.036635 0.185259 0.049837 -0.113359 -0.025742 0.139100 20.204980 14.349595 3.128581 -0.035947 24.949591 0.726769 21.315755 -0.019187 24 Zr 8.268201 10.389060 26.376297 2.302809 108.810078 0.22398446E+04 0.71999632E+05 17.019024 14.321798 1.700826 2.330173 0.999377 56.904740 139.336035 0.554862 0.343406 -1.230519 -0.006174 -0.000871 -0.044944 0.045374 -0.103382 -0.056681 -0.004080 0.176690 -0.094008 -0.128807 -0.035672 0.164479 20.690514 14.461597 3.363001 -1.768801 24.883735 -0.438923 22.726209 -0.022775 25 H 4.004507 6.409260 5.388422 0.137776 1.067381 0.75977532E+01 0.72548537E+02 1.645482 1.554458 -0.804408 2.512486 0.999740 3.090807 8.129890 0.537847 1.192626 -0.732319 -0.025662 0.005573 -0.026466 0.037284 -0.004727 0.014669 -0.004304 -0.006707 -0.003110 -0.016645 0.000557 0.016088 1.675913 1.739559 -0.044724 0.450686 1.466260 -0.039621 1.821919 0.000008 26 H 5.125389 8.187300 6.683006 0.131559 1.068081 0.75942522E+01 0.72338884E+02 1.623941 1.536538 -0.857442 2.484570 0.999441 3.119844 8.134468 0.551552 1.165824 -0.738201 -0.004077 0.039160 -0.008954 0.040377 -0.003850 0.011320 -0.005734 -0.019924 -0.011053 -0.017454 0.001191 0.016262 1.649689 1.405628 -0.049743 0.065992 2.168679 -0.077759 1.374759 0.000081 27 H 3.767032 6.472620 1.569967 0.137823 1.072103 0.76046561E+01 0.72584126E+02 1.647089 1.553121 -0.801829 2.516374 0.999732 3.076512 8.073579 0.539488 1.189494 -0.733273 -0.029913 0.007582 0.023533 0.038809 -0.004325 -0.015224 0.003841 -0.005727 -0.014356 -0.018004 0.002111 0.015893 1.679200 1.828663 -0.071455 -0.444128 1.465868 0.050615 1.743070 0.000025 28 H 5.115890 8.197200 0.442884 0.139146 1.036505 0.72900992E+01 0.68799697E+02 1.598521 1.510802 -0.843280 2.497559 0.999570 3.071812 7.996397 0.552765 1.174121 -0.736208 -0.003203 0.038838 0.009622 0.040140 -0.003372 -0.010840 0.006717 -0.017351 -0.020566 -0.017177 0.000637 0.016540 1.626878 1.385574 -0.005619 -0.062649 2.143293 0.095404 1.351766 -0.000011 29 H 2.819846 13.368960 1.751663 0.142269 1.039115 0.72212730E+01 0.68085713E+02 1.614483 1.514065 -0.781189 2.527785 0.999797 3.048162 7.968094 0.545704 1.190438 -0.732627 0.037716 -0.008148 0.016199 0.041848 -0.005147 0.013820 -0.003110 0.001928 -0.033356 -0.018696 0.001690 0.017006 1.658877 1.968566 -0.051853 0.414963 1.406130 -0.007167 1.601935 -0.000073 30 H 1.302720 11.618640 0.922675 0.135994 1.070166 0.75817005E+01 0.72135800E+02 1.625641 1.535880 -0.828781 2.503382 0.999561 3.074133 7.991213 0.551750 1.166754 -0.738603 0.000789 -0.039198 0.014954 0.041961 -0.001363 0.011014 -0.009108 -0.014123 -0.023068 -0.018108 0.001677 0.016431 1.648960 1.397970 -0.013651 0.077894 2.165787 -0.117997 1.383124 -0.000067 31 H 2.430387 13.452120 4.880241 0.137727 1.053049 0.74425878E+01 0.70838212E+02 1.636314 1.542272 -0.847436 2.494198 0.999547 3.131815 8.276644 0.536949 1.198475 -0.730009 0.026786 -0.007519 -0.030488 0.041274 -0.002305 -0.015450 0.004942 -0.008599 -0.005275 -0.018194 0.002696 0.015498 1.674482 1.695727 -0.045730 -0.440649 1.440835 0.068691 1.886885 0.000013 32 H 1.070673 11.713680 6.115206 0.137537 1.074685 0.76512447E+01 0.73028134E+02 1.635288 1.546798 -0.859958 2.486797 0.999475 3.091964 8.073482 0.547245 1.172645 -0.737024 0.002395 -0.037758 -0.006846 0.038449 -0.004706 -0.010274 0.007046 -0.018763 -0.015760 -0.016379 -0.001023 0.017402 1.658523 1.406666 -0.000918 -0.087331 2.178101 0.091834 1.390801 0.000039 33 H 6.217774 0.297000 9.465226 0.125399 1.049073 0.75557410E+01 0.72130291E+02 1.628704 1.550678 -0.791694 2.512606 0.999765 3.154471 8.327573 0.537611 1.193432 -0.731354 0.034174 -0.004846 -0.020101 0.039942 0.001428 -0.002752 0.004687 0.028037 0.002423 -0.015903 0.001714 0.014189 1.652715 1.857324 -0.015337 -0.349880 1.321299 0.023377 1.779523 -0.000054 34 H 6.240843 0.685080 11.869859 0.147292 1.014447 0.70987690E+01 0.66754571E+02 1.599111 1.509664 -0.836217 2.506783 0.999731 3.033721 7.962515 0.541002 1.203951 -0.729363 0.032649 0.017678 0.021395 0.042852 0.010002 0.003498 0.004469 0.025979 0.001770 -0.017250 -0.000210 0.017460 1.630023 1.787038 0.177984 0.341626 1.366224 0.125255 1.736806 -0.000062 35 H 2.780493 13.390740 19.583422 0.137776 1.067380 0.75977486E+01 0.72548478E+02 1.645481 1.554457 -0.804406 2.512487 0.999740 3.090807 8.129888 0.537847 1.192625 -0.732319 0.025662 -0.005573 -0.026466 0.037284 -0.004727 -0.014669 0.004304 -0.006707 -0.003110 -0.016645 0.000557 0.016088 1.675912 1.739558 -0.044724 -0.450685 1.466260 0.039620 1.821917 0.000006 36 H 1.659611 11.612700 20.878006 0.131560 1.068083 0.75942668E+01 0.72339057E+02 1.623942 1.536539 -0.857442 2.484569 0.999441 3.119847 8.134477 0.551552 1.165823 -0.738201 0.004077 -0.039160 -0.008954 0.040377 -0.003850 -0.011320 0.005734 -0.019924 -0.011053 -0.017454 0.001191 0.016262 1.649690 1.405629 -0.049743 -0.065992 2.168681 0.077759 1.374760 0.000081 37 H 3.017968 13.327380 15.764967 0.137823 1.072103 0.76046622E+01 0.72584203E+02 1.647090 1.553122 -0.801829 2.516374 0.999732 3.076513 8.073584 0.539488 1.189494 -0.733273 0.029913 -0.007582 0.023533 0.038809 -0.004325 0.015224 -0.003841 -0.005727 -0.014356 -0.018004 0.002111 0.015893 1.679201 1.828664 -0.071455 0.444128 1.465869 -0.050615 1.743071 0.000020 38 H 1.669110 11.602800 14.637884 0.139146 1.036504 0.72900943E+01 0.68799640E+02 1.598520 1.510801 -0.843279 2.497560 0.999570 3.071811 7.996394 0.552765 1.174121 -0.736208 0.003203 -0.038838 0.009623 0.040140 -0.003372 0.010840 -0.006717 -0.017351 -0.020566 -0.017177 0.000637 0.016540 1.626877 1.385573 -0.005619 0.062649 2.143292 -0.095404 1.351766 -0.000016 39 H 3.965154 6.431040 15.946663 0.142269 1.039116 0.72212850E+01 0.68085851E+02 1.614484 1.514066 -0.781189 2.527784 0.999797 3.048165 7.968102 0.545704 1.190437 -0.732627 -0.037716 0.008148 0.016199 0.041848 -0.005147 -0.013820 0.003110 0.001928 -0.033356 -0.018696 0.001690 0.017006 1.658878 1.968567 -0.051853 -0.414963 1.406131 0.007167 1.601935 -0.000077 40 H 5.482280 8.181360 15.117675 0.135994 1.070168 0.75817176E+01 0.72136001E+02 1.625643 1.535882 -0.828782 2.503381 0.999561 3.074136 7.991222 0.551750 1.166754 -0.738603 -0.000788 0.039198 0.014954 0.041961 -0.001363 -0.011014 0.009108 -0.014123 -0.023068 -0.018108 0.001676 0.016431 1.648962 1.397971 -0.013651 -0.077894 2.165790 0.117997 1.383126 -0.000073 41 H 4.354613 6.347880 19.075241 0.137727 1.053050 0.74425975E+01 0.70838333E+02 1.636315 1.542273 -0.847436 2.494198 0.999547 3.131817 8.276653 0.536949 1.198476 -0.730009 -0.026786 0.007519 -0.030488 0.041274 -0.002305 0.015450 -0.004942 -0.008599 -0.005275 -0.018194 0.002696 0.015498 1.674484 1.695728 -0.045730 0.440650 1.440837 -0.068691 1.886887 0.000012 42 H 5.714327 8.086320 20.310206 0.137537 1.074685 0.76512447E+01 0.73028133E+02 1.635288 1.546798 -0.859957 2.486798 0.999475 3.091964 8.073482 0.547245 1.172645 -0.737024 -0.002395 0.037758 -0.006846 0.038449 -0.004706 0.010274 -0.007046 -0.018763 -0.015760 -0.016379 -0.001023 0.017402 1.658523 1.406667 -0.000918 0.087331 2.178101 -0.091834 1.390801 0.000038 43 H 0.567226 19.503000 23.660226 0.125399 1.049073 0.75557493E+01 0.72130394E+02 1.628705 1.550679 -0.791694 2.512606 0.999765 3.154473 8.327581 0.537610 1.193432 -0.731354 -0.034174 0.004846 -0.020101 0.039942 0.001428 0.002752 -0.004687 0.028037 0.002423 -0.015903 0.001714 0.014189 1.652716 1.857325 -0.015337 0.349880 1.321300 -0.023377 1.779524 -0.000052 44 H 0.544157 19.114920 26.064859 0.147292 1.014447 0.70987720E+01 0.66754601E+02 1.599111 1.509664 -0.836217 2.506783 0.999731 3.033722 7.962516 0.541003 1.203951 -0.729363 -0.032649 -0.017678 0.021395 0.042852 0.010002 -0.003498 -0.004469 0.025979 0.001770 -0.017250 -0.000210 0.017460 1.630023 1.787038 0.177984 -0.341626 1.366224 -0.125255 1.736806 -0.000059 45 H 9.565493 16.309260 8.806578 0.137776 1.067380 0.75977441E+01 0.72548427E+02 1.645481 1.554457 -0.804406 2.512487 0.999740 3.090806 8.129886 0.537847 1.192625 -0.732319 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3.552120 9.314759 0.137727 1.053050 0.74425957E+01 0.70838308E+02 1.636314 1.542272 -0.847437 2.494198 0.999547 3.131817 8.276651 0.536949 1.198475 -0.730009 -0.026786 -0.007519 0.030488 0.041274 0.002305 -0.015450 -0.004942 -0.008599 -0.005275 -0.018194 0.002696 0.015498 1.674483 1.695727 0.045730 -0.440649 1.440836 -0.068691 1.886886 0.000011 52 H 12.499327 1.813680 8.079794 0.137537 1.074686 0.76512539E+01 0.73028248E+02 1.635290 1.546799 -0.859959 2.486797 0.999475 3.091965 8.073488 0.547244 1.172645 -0.737024 -0.002395 -0.037758 0.006846 0.038449 0.004706 -0.010274 -0.007046 -0.018763 -0.015760 -0.016379 -0.001023 0.017402 1.658525 1.406668 0.000918 -0.087331 2.178104 -0.091834 1.390802 0.000037 53 H 7.352226 10.197000 4.729774 0.125399 1.049071 0.75557288E+01 0.72130141E+02 1.628702 1.550677 -0.791693 2.512607 0.999765 3.154469 8.327564 0.537611 1.193431 -0.731354 -0.034174 -0.004846 0.020101 0.039942 -0.001428 -0.002752 -0.004687 0.028037 0.002423 -0.015903 0.001714 0.014189 1.652713 1.857321 0.015337 -0.349879 1.321298 -0.023377 1.779521 -0.000052 54 H 7.329157 10.585080 2.325141 0.147293 1.014446 0.70987629E+01 0.66754493E+02 1.599110 1.509663 -0.836217 2.506784 0.999731 3.033720 7.962509 0.541003 1.203950 -0.729363 -0.032649 0.017678 -0.021395 0.042852 -0.010002 0.003498 -0.004469 0.025979 0.001770 -0.017250 -0.000210 0.017460 1.630021 1.787037 -0.177984 0.341625 1.366223 -0.125255 1.736804 -0.000058 55 H 10.789507 3.490740 23.001578 0.137776 1.067380 0.75977481E+01 0.72548470E+02 1.645481 1.554457 -0.804407 2.512487 0.999740 3.090807 8.129887 0.537847 1.192625 -0.732319 -0.025662 -0.005573 0.026466 0.037284 0.004727 -0.014669 -0.004304 -0.006707 -0.003110 -0.016645 0.000557 0.016088 1.675911 1.739558 0.044724 -0.450685 1.466259 -0.039620 1.821917 0.000008 56 H 11.910389 1.712700 21.706994 0.131560 1.068082 0.75942558E+01 0.72338927E+02 1.623941 1.536538 -0.857442 2.484570 0.999441 3.119845 8.134471 0.551552 1.165823 -0.738201 -0.004077 -0.039160 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22.274794 0.137537 1.074683 0.76512318E+01 0.73027974E+02 1.635286 1.546796 -0.859957 2.486798 0.999475 3.091962 8.073473 0.547245 1.172644 -0.737024 0.002395 0.037759 0.006846 0.038449 0.004706 0.010274 0.007046 -0.018763 -0.015760 -0.016379 -0.001023 0.017402 1.658521 1.406665 0.000918 0.087331 2.178098 0.091834 1.390799 0.000039 63 H 13.002774 9.603000 18.924774 0.125398 1.049074 0.75557524E+01 0.72130434E+02 1.628706 1.550680 -0.791694 2.512606 0.999765 3.154473 8.327583 0.537610 1.193433 -0.731353 0.034174 0.004846 0.020101 0.039942 -0.001428 0.002752 0.004687 0.028037 0.002422 -0.015903 0.001714 0.014189 1.652718 1.857326 0.015337 0.349881 1.321301 0.023378 1.779525 -0.000054 64 H 13.025843 9.214920 16.520141 0.147293 1.014447 0.70987718E+01 0.66754599E+02 1.599111 1.509664 -0.836217 2.506783 0.999731 3.033722 7.962516 0.541003 1.203950 -0.729363 0.032649 -0.017678 -0.021395 0.042852 -0.010002 -0.003498 0.004469 0.025979 0.001770 -0.017250 -0.000210 0.017460 1.630022 1.787038 -0.177984 -0.341626 1.366223 0.125255 1.736805 -0.000062 65 C 4.592088 3.797640 5.629737 0.675245 22.351767 0.22774612E+03 0.46297833E+04 7.541723 5.469783 -0.060070 2.062110 0.999392 21.422699 60.389626 0.611612 0.492630 -1.003971 -0.014244 -0.057971 -0.032086 0.067772 0.016034 -0.090824 -0.050363 0.044676 0.099372 -0.084988 -0.040856 0.125844 9.422884 7.276123 1.824036 3.297782 13.009711 3.206459 7.982818 0.000489 66 C 4.985618 5.047020 6.387750 -0.088917 45.752040 0.49512947E+03 0.11971713E+05 11.305689 7.471064 -0.025994 1.979191 0.999242 28.890000 83.011258 0.599227 0.422744 -1.064930 0.006936 0.022335 0.020441 0.031061 0.001627 0.008193 -0.006909 0.045528 0.002836 -0.025367 0.000284 0.025083 15.765482 10.338633 6.505508 5.209624 24.846619 8.235683 12.111196 0.008086 67 C 4.627370 6.235020 6.061265 -0.124786 32.591476 0.39933687E+03 0.92303753E+04 8.970867 6.708261 0.056947 1.990544 0.999703 29.272870 84.614916 0.627068 0.422583 -1.055784 0.014549 0.025693 0.012928 0.032233 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2.028877 0.999414 21.661890 61.188128 0.610874 0.488207 -1.007187 0.047954 0.039989 0.032443 0.070365 -0.019312 -0.087410 -0.009085 0.086455 0.090305 -0.078527 -0.038321 0.116848 10.247645 10.356481 3.630543 5.518399 10.594082 2.534840 9.792373 0.000434 71 C 4.296262 3.678840 1.195219 0.696503 21.643648 0.21332616E+03 0.42763740E+04 7.418796 5.314991 -0.108434 2.051105 0.999215 21.175265 59.733995 0.615293 0.496583 -0.999608 -0.030567 -0.049797 0.030470 0.065898 0.006929 0.090185 0.019744 0.111376 0.100575 -0.077829 -0.050373 0.128202 9.338220 6.633622 2.300011 -2.901868 13.735313 -2.475617 7.645727 0.000341 72 C 4.776640 5.021280 0.641614 -0.112975 50.385895 0.54268192E+03 0.13394086E+05 11.976552 7.786791 -0.001412 1.977842 0.999050 29.579955 85.211699 0.592291 0.418989 -1.069833 0.005911 0.038233 -0.002226 0.038751 0.003880 -0.021367 0.005591 0.041208 0.046788 -0.030347 -0.005299 0.035646 16.938435 11.273446 7.822899 -5.232326 27.796950 -8.061256 11.744910 0.009276 73 C 4.437390 6.274620 0.959582 -0.115467 33.819332 0.41561663E+03 0.96884779E+04 9.156940 6.829291 0.018701 1.975466 0.999597 29.433266 85.019714 0.624387 0.420813 -1.058489 0.015423 0.011436 -0.016224 0.025137 0.000177 -0.006913 -0.002306 0.011107 0.010100 -0.007911 -0.002793 0.010704 10.989808 9.874991 3.089778 -4.432127 14.109954 -2.846313 8.984478 0.001776 74 C 5.197310 7.284420 0.281061 -0.113697 34.438813 0.42966018E+03 0.10082795E+05 9.268743 6.941589 0.048899 1.982741 0.999671 29.501484 85.042606 0.620621 0.420556 -1.060395 -0.004374 -0.016678 0.014156 0.022309 0.003240 -0.004711 0.002352 0.005480 -0.032985 -0.012691 0.002395 0.010296 11.151755 10.451853 3.355741 -4.886327 13.535766 -2.470066 9.467646 0.002664 75 C 6.038650 6.720120 27.754064 -0.110463 50.051354 0.53110211E+03 0.13036037E+05 11.877135 7.667620 -0.029393 1.968282 0.999136 29.462110 84.600887 0.601124 0.415121 -1.072461 -0.020085 -0.019766 0.032287 0.042855 0.009108 0.001909 0.014368 -0.032928 -0.030646 -0.016451 -0.012737 0.029187 16.921961 18.730139 8.319136 -11.201007 15.696035 -6.886101 16.339708 0.009238 76 C 6.949197 7.448760 26.859779 0.660505 24.743446 0.24503240E+03 0.50657754E+04 8.025481 5.639522 -0.040948 2.056818 0.999522 21.882851 61.914054 0.608683 0.486735 -1.008460 0.040867 0.046595 -0.036812 0.072085 -0.028336 0.090878 0.002314 0.059637 0.098707 -0.082858 -0.033532 0.116390 10.305205 10.729205 3.381808 -5.723550 10.125096 -1.908048 10.061314 -0.000011 77 C 1.990719 16.135020 1.561450 0.680947 21.857326 0.22496751E+03 0.45617592E+04 7.423602 5.431135 -0.046449 2.063317 0.999240 21.527397 60.715692 0.614329 0.491691 -1.003905 0.033648 0.063179 0.019297 0.074137 0.017023 -0.083594 -0.041406 0.063827 0.178129 -0.076752 -0.052381 0.129133 9.202918 7.453986 1.981097 2.944289 13.245654 2.381379 6.909116 0.000783 78 C 1.492700 14.754960 0.979455 -0.132155 50.421042 0.57827636E+03 0.14490814E+05 11.990223 8.027406 -0.026863 1.960973 0.999117 30.207281 87.478715 0.584928 0.417875 -1.071305 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0.031664 13.572584 0.013061 311 O 6.115999 18.707040 0.809115 -0.643752 36.817717 0.56364156E+03 0.13717583E+05 8.836000 7.341857 0.335314 2.139708 0.997791 28.735100 76.124632 0.701765 0.358625 -1.138713 0.007527 -0.096612 -0.026238 0.100394 -0.000793 0.039501 -0.018567 0.000211 -0.033884 -0.047014 0.004968 0.042046 10.292012 8.966246 -4.460257 -1.779526 14.776267 1.113218 7.133523 0.019272 312 O 5.634264 16.831980 2.001495 -0.557928 37.746008 0.53782913E+03 0.12975975E+05 9.151069 7.301094 0.053718 2.081078 0.996227 27.397452 72.981837 0.683042 0.371675 -1.125182 0.035498 -0.001340 -0.036334 0.050814 0.032770 0.061806 -0.015946 0.060109 0.033334 -0.074562 -0.007153 0.081715 10.961037 11.175897 -0.765892 -6.129984 7.304253 0.078349 14.402960 0.011535 313 O 8.173211 12.573000 27.115289 -0.612004 36.183711 0.53521000E+03 0.12925499E+05 8.840782 7.269104 0.193934 2.102034 0.997405 28.437635 76.337732 0.685037 0.370228 -1.123800 0.071620 0.056811 0.033912 0.097503 -0.005221 0.054140 -0.032622 0.018612 0.135804 -0.054965 -0.030658 0.085623 10.144729 6.710105 0.302408 -1.134704 17.088149 0.160019 6.635935 0.007643 314 O 9.782613 13.679820 26.096088 -0.594397 37.316860 0.55986479E+03 0.13590970E+05 8.945847 7.350698 0.208889 2.122859 0.997017 27.638246 72.918341 0.697162 0.361914 -1.137105 -0.041166 0.018306 0.045992 0.064382 0.002112 0.025144 -0.030314 0.067645 0.110439 -0.062783 0.003829 0.058954 10.541441 11.456595 -3.032401 -4.753923 9.281335 2.622781 10.886394 0.018463 315 O 8.558599 12.491820 22.158395 -0.651077 41.459277 0.62706987E+03 0.15705061E+05 9.676694 7.837799 0.244964 2.106136 0.996999 29.399449 79.528156 0.665700 0.367370 -1.129608 0.059196 0.085772 -0.039496 0.111449 0.020033 -0.028144 0.034778 -0.012678 0.090627 -0.057865 0.004109 0.053756 11.366564 6.935728 -1.384146 1.119875 19.612766 0.600914 7.551197 0.015137 316 O 9.964451 13.715460 23.509759 -0.549009 35.224927 0.51852427E+03 0.12370790E+05 8.668285 7.113314 0.171770 2.124100 0.996442 27.013744 71.075623 0.701571 0.365937 -1.131907 -0.027022 0.035965 -0.048827 0.066391 0.011639 -0.033934 0.018326 0.078558 0.112826 -0.065513 0.001015 0.064498 10.217032 10.954849 -2.937212 4.680941 8.871604 -2.658945 10.824643 0.011347 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.758248 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 539868 The rms potential error without charges in kcal/mol is= 6.46225 The rms potential error with partial charges in kcal/mol is= 2.16433 The RRMSE value at monopole order= 0.33492 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.15285 The RRMSE value at monopole order with cloud penetration is= 0.33314 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.98279 The RRMSE value at dipole order= 0.15208 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.97177 The RRMSE value at dipole order with cloud penetration= 0.15038 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.