138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.743600 0.000000 0.000000 }, { -2.106436 11.553141 0.000000 }, { -2.677564 -3.209894 20.558348 }] Mg -1.376422 5.255928 6.325393 1.446666 Mg 2.880808 10.359544 3.953781 1.446666 Mg 8.336022 3.087319 14.232955 1.446666 Mg 4.078792 -2.016297 16.604567 1.446666 Mg 0.661059 7.883756 5.139587 1.412432 Mg 6.298541 0.459491 15.418761 1.412432 H 0.445855 -0.893049 7.421564 0.120788 H -0.576016 0.531467 8.916156 0.115879 H -2.881192 7.479249 9.524683 0.117769 H 3.244240 7.113176 8.517324 0.102156 H 4.637832 6.553817 10.264783 0.110520 H 1.579967 3.451149 8.589278 0.115446 H -0.550894 3.236473 2.261418 0.119250 H 11.056955 3.144124 -0.032893 0.105949 H -1.041789 7.240343 2.234692 0.125733 H 9.256920 9.669755 2.857610 0.120788 H 7.672215 10.419540 1.363018 0.115879 H 2.530072 -0.112027 0.754491 0.117769 H 1.882483 5.480687 1.761850 0.102156 H 2.682738 4.210028 0.014391 0.110520 H 5.186601 7.774822 1.689896 0.115446 H 5.015586 9.909631 8.017756 0.119250 H 7.188523 -1.493396 10.312067 0.105949 H 0.988599 9.674395 8.044482 0.125733 H 6.513745 9.236296 13.136784 0.120787 H 7.535616 7.811780 11.642192 0.115879 H -1.902808 0.863998 11.033665 0.117769 H 3.715360 1.230071 12.041024 0.102156 H 2.321768 1.789430 10.293565 0.110520 H 5.379633 4.892098 11.969070 0.115446 H 7.510494 5.106774 18.296930 0.119250 H -1.419791 8.409017 0.032893 0.105949 H 8.001389 1.102904 18.323656 0.125733 H -2.297320 -1.326508 17.700738 0.120788 H -0.712615 -2.076293 19.195330 0.115879 H 6.535964 -3.097867 19.803857 0.117769 H 5.077117 2.862560 18.796498 0.102156 H 6.954426 7.343113 -0.014391 0.110520 H 1.772999 0.568425 18.868452 0.115446 H 1.944014 -1.566384 12.540592 0.119250 H -0.228923 9.836643 10.246281 0.105949 H 5.971001 -1.331148 12.513866 0.125733 C -1.435881 8.032138 7.396894 0.645881 C -2.147501 8.938835 8.352857 -0.024850 C -0.009540 -1.253148 8.173999 -0.105663 C -0.619139 -0.407166 9.060064 -0.149223 C -1.308169 -0.909380 10.182550 0.082239 C -2.834483 8.422181 9.419835 -0.160635 C 1.359575 5.692889 7.232427 0.663110 C 2.281677 5.325718 8.363136 -0.027161 C 3.191831 6.242249 8.893541 -0.108839 C 4.009044 5.918277 9.939961 -0.154776 C 3.928248 4.647283 10.540265 0.083627 C 2.204993 4.076548 8.934658 -0.169585 C -0.802691 5.268807 3.932812 0.623094 C -0.795578 5.257624 2.450555 -0.011456 C -0.687993 4.037892 1.768018 -0.105499 C -0.777829 3.980878 0.409111 -0.136570 C 8.059251 1.938133 20.210912 0.082702 C -0.984736 6.416170 1.763906 -0.146373 C 0.138958 9.920072 2.882280 0.645881 C -0.880677 10.457518 1.926317 -0.024850 C -2.214105 10.182355 2.105175 -0.105663 C 8.587891 10.630325 1.219110 -0.149223 C 8.958369 11.398261 0.096624 0.082239 C -0.495625 11.226030 0.859339 -0.160635 C 2.941686 7.589541 3.046747 0.663109 C 3.468299 6.748254 1.916038 -0.027161 C 2.729885 5.688464 1.385633 -0.108839 C 3.195186 4.942615 0.339213 -0.154776 C 1.753510 2.040183 20.297257 0.083627 C 4.683455 7.047756 1.344516 -0.169585 C 2.971048 9.792808 6.346362 0.623095 C 2.983325 9.787816 7.828619 -0.011456 C 4.202572 9.900757 8.511156 -0.105499 C 6.348984 -1.553779 9.870063 -0.136570 C 5.159696 -1.537886 10.626610 0.082702 C 1.809639 9.766099 8.515268 -0.146373 C 8.395481 0.311109 13.161454 0.645881 C 9.107101 -0.595588 12.205491 -0.024850 C 9.075576 -1.956746 12.384349 -0.105663 C 7.578739 8.750413 11.498284 -0.149223 C 8.267769 9.252627 10.375798 0.082239 C 9.794083 -0.078934 11.138513 -0.160635 C 5.600025 2.650358 13.325921 0.663109 C 4.677923 3.017529 12.195212 -0.027161 C 3.767769 2.100998 11.664807 -0.108839 C 2.950556 2.424970 10.618387 -0.154776 C 3.031352 3.695964 10.018083 0.083626 C 4.754607 4.266699 11.623690 -0.169585 C 7.762291 3.074440 16.625536 0.623094 C 7.755178 3.085623 18.107793 -0.011456 C 7.647593 4.305355 18.790330 -0.105499 C -4.006171 4.362369 20.149237 -0.136570 C -1.099651 6.405114 0.347436 0.082701 C 7.944336 1.927077 18.794442 -0.146374 C 6.820642 -1.576825 17.676068 0.645881 C 7.840277 -2.114271 18.632031 -0.024850 C -2.569895 -1.839108 18.453173 -0.105663 C -1.628291 -2.287078 19.339238 -0.149223 C -1.998769 -3.055014 20.461724 0.082239 C 7.455225 -2.882783 19.699009 -0.160635 C 4.017914 0.753706 17.511601 0.663109 C 3.491301 1.594993 18.642310 -0.027161 C 4.229715 2.654783 19.172715 -0.108839 C 3.764414 3.400632 20.219135 -0.154776 C 5.206090 6.303064 0.261091 0.083626 C 2.276145 1.295491 19.213832 -0.169585 C 3.988552 -1.449561 14.211986 0.623095 C 3.976275 -1.444569 12.729729 -0.011456 C 2.757028 -1.557510 12.047192 -0.105499 C 2.717052 -1.656115 10.688285 -0.136570 C 1.799904 9.881133 9.931738 0.082701 C 5.149961 -1.422852 12.043080 -0.146374 O -1.576284 6.785419 7.590142 -0.729732 O -0.766855 8.563870 6.484925 -0.611023 O 1.580520 6.760227 6.626778 -0.635392 O 0.449323 4.857894 6.986343 -0.724083 O -0.652081 6.347559 4.585951 -0.721872 O -1.065741 4.184781 4.519547 -0.644291 O 1.340273 10.281820 2.689032 -0.729731 O -0.264148 9.166520 3.794249 -0.611023 O 1.931289 7.180733 3.652396 -0.635392 O 3.599868 8.634804 3.292831 -0.724083 O 1.936805 9.451145 5.693223 -0.721872 O 3.990309 10.246031 5.759627 -0.644291 O 8.535884 1.557828 12.968206 -0.729732 O 7.726455 -0.220623 14.073423 -0.611023 O 5.379080 1.583020 13.931570 -0.635392 O 6.510277 3.485353 13.572005 -0.724083 O 7.611681 1.995688 15.972397 -0.721872 O 8.025341 4.158466 16.038801 -0.644291 O 5.619327 -1.938573 17.869316 -0.729731 O 7.223748 -0.823273 16.764099 -0.611023 O 5.028311 1.162514 16.905952 -0.635392 O 3.359732 -0.291557 17.265517 -0.724083 O 5.022795 -1.107898 14.865125 -0.721872 O 2.969291 -1.902784 14.798721 -0.644291 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 Mg -1.376422 5.255928 6.325393 1.446666 27.986494 0.46461691E+03 0.11118340E+05 10.498256 9.418613 -1.078000 1.803493 0.999655 17.838217 51.925154 0.357479 0.715995 -0.928324 -0.129190 -0.082362 0.058094 0.163855 0.058807 -0.029617 -0.108814 0.090924 -0.122796 -0.143826 0.008787 0.135039 11.668647 10.169373 -0.397225 -0.230453 9.798504 2.686773 15.038065 0.000002 2 Mg 2.880808 10.359544 3.953781 1.446666 27.986495 0.46461697E+03 0.11118342E+05 10.498257 9.418614 -1.078000 1.803493 0.999655 17.838218 51.925157 0.357479 0.715995 -0.928324 0.057854 0.141868 -0.058094 0.163855 0.038978 -0.101737 -0.048655 -0.126582 -0.122796 -0.143826 0.008786 0.135039 11.668647 9.950623 -0.437106 2.684533 10.017255 0.255209 15.038063 0.000001 3 Mg 8.336022 3.087319 14.232955 1.446666 27.986508 0.46461719E+03 0.11118349E+05 10.498261 9.418617 -1.078000 1.803493 0.999655 17.838220 51.925170 0.357479 0.715995 -0.928324 0.129190 0.082362 -0.058094 0.163855 0.058807 -0.029617 -0.108814 0.090924 -0.122796 -0.143826 0.008787 0.135039 11.668652 10.169378 -0.397225 -0.230453 9.798508 2.686774 15.038072 0.000002 4 Mg 4.078792 -2.016297 16.604567 1.446666 27.986505 0.46461718E+03 0.11118348E+05 10.498260 9.418616 -1.078000 1.803493 0.999655 17.838220 51.925168 0.357479 0.715995 -0.928324 -0.057854 -0.141868 0.058094 0.163855 0.038978 -0.101737 -0.048655 -0.126582 -0.122796 -0.143826 0.008787 0.135039 11.668650 9.950626 -0.437106 2.684534 10.017258 0.255209 15.038068 0.000001 5 Mg 0.661059 7.883756 5.139587 1.412432 25.696381 0.33260558E+03 0.74829980E+04 10.300315 8.214353 -1.105778 1.758174 0.999236 19.720048 59.778072 0.357859 0.760761 -0.894587 -0.006245 0.005209 -0.000000 0.008132 -0.003665 0.030307 0.036333 0.001336 -0.068541 -0.057292 0.015149 0.042143 13.050951 10.927618 -0.162588 -0.253081 10.868331 -0.303397 17.356906 -0.000002 6 Mg 6.298541 0.459491 15.418761 1.412432 25.696380 0.33260557E+03 0.74829978E+04 10.300315 8.214353 -1.105778 1.758174 0.999236 19.720048 59.778073 0.357859 0.760761 -0.894587 0.006245 -0.005209 0.000000 0.008132 -0.003665 0.030307 0.036333 0.001336 -0.068541 -0.057292 0.015149 0.042143 13.050952 10.927618 -0.162588 -0.253081 10.868331 -0.303397 17.356906 -0.000002 7 H 0.445855 -0.893049 7.421564 0.120788 1.162773 0.83973206E+01 0.82126492E+02 1.727378 1.619441 -0.920053 2.441106 0.998751 3.266454 8.665039 0.534740 1.171172 -0.736437 0.018826 0.017004 -0.033574 0.042080 0.005942 -0.009888 -0.009758 -0.017520 0.008769 -0.015545 -0.003639 0.019184 1.785483 1.693725 0.077914 -0.419083 1.582363 -0.169176 2.080360 -0.000000 8 H -0.576016 0.531467 8.916156 0.115879 1.134154 0.81476131E+01 0.78910315E+02 1.681983 1.581984 -0.857196 2.469192 0.999071 3.236056 8.481047 0.549032 1.151874 -0.741142 0.003698 0.035440 -0.007281 0.036368 0.000665 -0.014302 -0.002055 -0.021433 0.004788 -0.020702 0.008221 0.012482 1.720959 1.450111 0.068970 -0.076595 2.279369 -0.115242 1.433396 -0.000000 9 H -2.881192 7.479249 9.524683 0.117769 1.311208 0.10197399E+02 0.10514115E+03 1.897737 1.805624 -1.229215 2.292769 0.995948 3.547881 9.799145 0.495480 1.198937 -0.729018 -0.000954 -0.036541 0.003781 0.036749 0.002617 -0.006855 -0.007487 -0.015023 -0.011069 -0.012088 -0.002137 0.014226 1.925725 1.673418 0.003913 -0.186670 2.438170 0.035301 1.665588 -0.000000 10 H 3.244240 7.113176 8.517324 0.102156 1.239326 0.91346253E+01 0.93187271E+02 1.922128 1.773945 -1.454991 2.172133 0.992852 3.957685 11.489525 0.464750 1.291876 -0.703558 0.002231 0.032146 -0.014371 0.035282 0.006683 0.003289 -0.003916 -0.006217 -0.003086 -0.009658 0.001465 0.008192 2.017396 1.526857 -0.025527 0.133975 2.768501 -0.466002 1.756830 -0.000000 11 H 4.637832 6.553817 10.264783 0.110520 1.133825 0.83502635E+01 0.82669758E+02 1.775612 1.672915 -1.012199 2.391393 0.997328 3.564389 9.946018 0.492245 1.256836 -0.713768 0.022940 0.024189 0.011105 0.035138 0.006997 0.011883 -0.005638 -0.006569 -0.003308 -0.017581 0.007444 0.010138 1.815415 1.829403 0.430651 0.265513 2.095035 0.130816 1.521808 -0.000000 12 H 1.579967 3.451149 8.589278 0.115446 1.226733 0.93429128E+01 0.94465376E+02 1.820367 1.730451 -1.238404 2.285917 0.995811 3.569990 9.838637 0.504021 1.201898 -0.726878 -0.023003 -0.023586 -0.015455 0.036391 0.009201 0.004989 0.000112 -0.016450 -0.006784 -0.013114 -0.000659 0.013773 1.844665 1.840868 0.308085 0.339381 2.006644 0.039994 1.686485 -0.000000 13 H -0.550894 3.236473 2.261418 0.119250 1.204304 0.89824629E+01 0.90182812E+02 1.833879 1.726360 -0.976545 2.416615 0.998152 3.442603 9.540592 0.490320 1.244223 -0.718612 0.005901 -0.034273 0.021078 0.040666 -0.004737 0.004599 -0.001629 -0.029737 0.008775 -0.017957 0.003333 0.014624 1.875912 1.429915 -0.124553 0.070507 2.317938 -0.361847 1.879883 -0.000000 14 H 11.056955 3.144124 -0.032893 0.105949 1.105345 0.78659476E+01 0.77747426E+02 1.820975 1.675994 -1.433147 2.187907 0.991797 3.912742 11.393469 0.462750 1.339137 -0.693258 0.002832 -0.031535 -0.013897 0.034578 -0.004053 0.004274 -0.003595 -0.024978 0.022467 -0.017427 0.004485 0.012942 1.912212 1.401653 -0.114341 0.006523 2.560025 0.508582 1.774957 -0.000000 15 H -1.041789 7.240343 2.234692 0.125733 1.068074 0.78518517E+01 0.77936303E+02 1.821992 1.709993 -1.345704 2.246597 0.992778 3.828091 11.342168 0.441866 1.396523 -0.682828 0.000575 0.031536 0.019732 0.037206 -0.002385 -0.003882 0.000050 -0.013544 0.005883 -0.009442 0.003097 0.006346 1.887609 1.444853 -0.052902 0.078369 2.301119 0.416826 1.916854 -0.000000 16 H 9.256920 9.669755 2.857610 0.120788 1.162773 0.83973191E+01 0.82126471E+02 1.727377 1.619440 -0.920053 2.441106 0.998751 3.266454 8.665038 0.534740 1.171172 -0.736437 -0.013351 -0.021571 0.033574 0.042080 0.008652 -0.007826 -0.011478 0.012198 0.008769 -0.015545 -0.003639 0.019184 1.785483 1.558448 0.053250 -0.091262 1.717640 -0.442632 2.080360 -0.000000 17 H 7.672215 10.419540 1.363018 0.115879 1.134154 0.81476122E+01 0.78910305E+02 1.681984 1.581984 -0.857195 2.469192 0.999071 3.236055 8.481045 0.549032 1.151874 -0.741142 -0.034202 -0.009995 0.007281 0.036368 0.004404 0.000544 -0.014439 0.019584 0.004788 -0.020702 0.008221 0.012481 1.720959 2.228348 0.210863 -0.099635 1.501132 -0.096024 1.433396 -0.000000 18 H 2.530072 -0.112027 0.754491 0.117769 1.311205 0.10197372E+02 0.10514080E+03 1.897734 1.805621 -1.229215 2.292768 0.995948 3.547880 9.799140 0.495481 1.198937 -0.729018 0.035778 0.007493 -0.003781 0.036749 0.005100 -0.006136 -0.008087 0.012209 -0.011069 -0.012088 -0.002137 0.014226 1.925722 2.412179 0.138608 0.068211 1.699401 -0.177310 1.665586 -0.000000 19 H 1.882483 5.480687 1.761850 0.102156 1.239327 0.91346287E+01 0.93187314E+02 1.922129 1.773945 -1.454991 2.172133 0.992852 3.957685 11.489525 0.464750 1.291876 -0.703558 -0.031224 -0.007961 0.014371 0.035282 0.007350 -0.004442 0.002533 0.001100 -0.003086 -0.009658 0.001465 0.008192 2.017397 2.737563 0.195216 -0.482475 1.557796 0.048216 1.756830 -0.000000 20 H 2.682738 4.210028 0.014391 0.110520 1.133825 0.83502648E+01 0.82669770E+02 1.775611 1.672915 -1.012199 2.391393 0.997328 3.564389 9.946016 0.492245 1.256836 -0.713768 -0.019682 -0.026907 -0.011105 0.035138 0.007706 -0.007678 0.010679 0.001207 -0.003308 -0.017581 0.007444 0.010138 1.815415 1.934503 0.449813 0.081069 1.989934 0.284671 1.521807 -0.000000 21 H 5.186601 7.774822 1.689896 0.115446 1.226732 0.93429107E+01 0.94465352E+02 1.820367 1.730451 -1.238404 2.285917 0.995811 3.569990 9.838638 0.504020 1.201898 -0.726878 0.019078 0.026861 0.015455 0.036391 0.011512 -0.000784 0.004929 0.008896 -0.006784 -0.013114 -0.000659 0.013773 1.844665 1.892581 0.317514 -0.021529 1.954931 0.341050 1.686485 -0.000000 22 H 5.015586 9.909631 8.017756 0.119250 1.204305 0.89824779E+01 0.90182994E+02 1.833880 1.726361 -0.976545 2.416615 0.998152 3.442604 9.540594 0.490320 1.244223 -0.718612 0.034775 0.000342 -0.021078 0.040666 0.000816 -0.002427 0.004232 0.031166 0.008776 -0.017957 0.003333 0.014624 1.875913 2.333327 0.040162 -0.368625 1.414529 0.004460 1.879884 -0.000000 23 H 7.188523 -1.493396 10.312067 0.105949 1.105345 0.78659545E+01 0.77747508E+02 1.820976 1.675994 -1.433147 2.187907 0.991797 3.912743 11.393471 0.462750 1.339137 -0.693258 0.031532 0.002871 0.013897 0.034578 0.000616 -0.004303 0.003559 0.026231 0.022467 -0.017427 0.004485 0.012942 1.912212 2.563110 0.097423 0.499164 1.398569 0.097642 1.774958 -0.000000 24 H 0.988599 9.674395 8.044482 0.125733 1.068074 0.78518529E+01 0.77936315E+02 1.821992 1.709993 -1.345704 2.246597 0.992778 3.828091 11.342167 0.441866 1.396523 -0.682828 -0.030922 -0.006222 -0.019732 0.037206 0.000158 0.000745 -0.003810 0.014356 0.005883 -0.009442 0.003097 0.006346 1.887609 2.292240 0.101599 0.396009 1.453732 0.151864 1.916854 -0.000000 25 H 6.513745 9.236296 13.136784 0.120787 1.162772 0.83973177E+01 0.82126461E+02 1.727378 1.619441 -0.920053 2.441106 0.998751 3.266453 8.665038 0.534740 1.171173 -0.736437 -0.018826 -0.017004 0.033574 0.042080 0.005942 -0.009888 -0.009758 -0.017520 0.008769 -0.015545 -0.003639 0.019184 1.785483 1.693726 0.077914 -0.419084 1.582364 -0.169177 2.080361 -0.000000 26 H 7.535616 7.811780 11.642192 0.115879 1.134153 0.81476096E+01 0.78910275E+02 1.681983 1.581984 -0.857195 2.469192 0.999071 3.236055 8.481045 0.549032 1.151874 -0.741142 -0.003698 -0.035440 0.007281 0.036368 0.000665 -0.014302 -0.002055 -0.021433 0.004788 -0.020702 0.008220 0.012482 1.720958 1.450111 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0.753706 17.511601 0.663109 22.880399 0.23906039E+03 0.49042517E+04 7.560779 5.546596 -0.158611 2.014423 0.999215 21.797047 61.120751 0.618677 0.482588 -1.012199 0.006243 -0.037308 -0.060082 0.070998 -0.024258 0.082711 -0.062969 0.051257 0.030472 -0.089478 -0.033518 0.122996 9.279627 8.933282 -0.250984 -4.159408 8.401779 3.544182 10.503820 -0.000000 104 C 3.491301 1.594993 18.642310 -0.027161 39.473804 0.43226662E+03 0.10071072E+05 10.053065 6.868925 0.026223 2.012468 0.999283 27.196855 75.922506 0.642281 0.409314 -1.076956 -0.008987 0.034040 0.034442 0.049252 0.009787 0.007716 -0.011239 -0.004463 -0.009299 -0.019316 0.005918 0.013398 13.212624 14.030405 -0.992976 -6.536763 10.652110 6.183697 14.955356 -0.000000 105 C 4.229715 2.654783 19.172715 -0.108839 35.098352 0.45240389E+03 0.10814629E+05 9.506766 7.228373 -0.179734 1.909740 0.999330 30.312741 89.818838 0.591609 0.433098 -1.046762 -0.025481 -0.019535 0.003368 0.032284 0.002236 -0.004039 -0.019972 0.017932 -0.002453 -0.025052 0.007014 0.018038 11.047233 12.370710 0.384559 -3.695862 9.551452 4.591924 11.219535 0.000000 106 C 3.764414 3.400632 20.219135 -0.154776 37.529381 0.45250361E+03 0.10763139E+05 9.766647 7.098219 0.095610 1.992116 0.999703 30.165711 87.702191 0.616710 0.417550 -1.061720 -0.008139 -0.015624 -0.001637 0.017692 0.015996 0.009709 0.016792 -0.015809 -0.020079 -0.016763 -0.014366 0.031129 11.875935 15.225975 0.247317 -5.832110 8.884782 3.547381 11.517048 0.000000 107 C 5.206090 6.303064 0.261091 0.083626 36.993413 0.39960819E+03 0.91689904E+04 9.761428 6.708553 -0.142174 1.967899 0.999319 26.374404 74.113575 0.632069 0.422333 -1.063913 0.008079 0.004407 0.004394 0.010198 -0.006157 -0.017477 0.007743 0.015885 0.014227 -0.013914 -0.011430 0.025344 12.620272 16.039918 -0.483504 -7.385600 8.701396 4.116527 13.119501 -0.000000 108 C 2.276145 1.295491 19.213832 -0.169585 40.867734 0.47092503E+03 0.11327605E+05 10.424251 7.299613 -0.035503 1.944070 0.999612 30.803559 90.424586 0.600123 0.424306 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0.42268350E+03 0.98941743E+04 9.005602 6.895915 0.134398 2.017827 0.999754 29.218230 84.555385 0.620215 0.421891 -1.057884 0.028646 0.003818 0.000512 0.028904 -0.000342 -0.012905 -0.000162 0.008214 -0.033773 -0.017400 0.001522 0.015878 10.306313 11.092772 0.711141 1.825686 5.099832 1.312179 14.726335 0.000000 112 C 2.717052 -1.656115 10.688285 -0.136570 35.065919 0.45288200E+03 0.10791841E+05 9.386919 7.163782 0.076858 1.996912 0.999309 29.879481 87.410262 0.604874 0.424943 -1.055362 0.015474 0.000001 0.005778 0.016518 0.003747 0.011415 0.008730 -0.003954 -0.028821 -0.017783 0.001376 0.016408 10.711643 12.362450 0.118523 -0.376320 5.297672 1.676289 14.474807 0.000000 113 C 1.799904 9.881133 9.931738 0.082701 34.290350 0.41758388E+03 0.96964182E+04 9.304746 6.907172 -0.035166 2.005142 0.999332 26.503891 75.150496 0.615673 0.428438 -1.059119 -0.010696 -0.005924 -0.008452 0.014864 0.002078 -0.012559 0.006521 0.011012 0.053338 -0.017581 -0.006706 0.024287 11.041942 11.252493 -0.240263 -1.681439 5.383624 2.359098 16.489709 -0.000000 114 C 5.149961 -1.422852 12.043080 -0.146374 36.148120 0.46582550E+03 0.11197094E+05 9.665438 7.318079 -0.068268 1.952782 0.998920 30.172753 89.128384 0.591047 0.431124 -1.049836 -0.008906 0.012822 -0.010275 0.018689 0.004363 0.019107 -0.004521 -0.035392 -0.087457 -0.039762 0.006867 0.032894 11.367586 10.833743 0.004180 -1.475297 5.759808 2.322286 17.509209 0.000001 115 O -1.576284 6.785419 7.590142 -0.729732 35.854117 0.56039844E+03 0.13568025E+05 8.453046 7.128399 0.520434 2.178355 0.999217 29.454249 76.880107 0.743992 0.340031 -1.158306 0.047837 0.093058 0.080418 0.131966 -0.001026 0.059236 -0.024583 -0.039160 -0.097017 -0.081877 0.024997 0.056880 9.456778 6.656034 -1.515246 -1.530922 13.961398 2.962049 7.752903 0.000000 116 O -0.766855 8.563870 6.484925 -0.611023 42.204824 0.58527842E+03 0.14364681E+05 9.738918 7.510967 0.130369 2.087020 0.995411 28.258078 74.933625 0.690418 0.361460 -1.137602 -0.043610 0.023923 0.024142 0.055290 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1.970664 0.996497 30.753230 84.032756 0.661393 0.360274 -1.136144 0.007829 -0.007943 -0.101202 0.101815 -0.059552 0.020234 0.043259 0.027093 -0.201823 -0.098331 0.002762 0.095569 12.675424 7.565077 2.499379 1.607944 13.503331 5.697623 16.957863 -0.000001 120 O -1.065741 4.184781 4.519547 -0.644291 28.247507 0.42640030E+03 0.96379133E+04 7.088664 6.142987 0.923673 2.321414 0.999650 27.833402 70.097595 0.816521 0.331874 -1.165853 0.081032 -0.048941 -0.088259 0.129426 -0.010677 0.013067 -0.064169 0.019550 -0.192199 -0.098544 0.032153 0.066391 7.648168 4.749567 1.113364 -0.485448 8.900571 -1.578336 9.294367 0.000000 121 O 1.340273 10.281820 2.689032 -0.729731 35.854105 0.56039813E+03 0.13568015E+05 8.453044 7.128397 0.520434 2.178355 0.999217 29.454248 76.880099 0.743992 0.340031 -1.158306 -0.082968 -0.063753 -0.080418 0.131966 0.005950 -0.034809 0.053866 0.037365 -0.097017 -0.081877 0.024997 0.056880 9.456776 14.261119 -0.128643 3.188608 6.356308 -0.974794 7.752900 0.000000 122 O -0.264148 9.166520 3.794249 -0.611023 42.204819 0.58527842E+03 0.14364681E+05 9.738917 7.510967 0.130369 2.087020 0.995411 28.258077 74.933619 0.690418 0.361460 -1.137602 -0.031357 0.038612 -0.024142 0.055290 0.018975 -0.057417 0.037465 -0.115546 0.097203 -0.106358 0.026692 0.079665 12.143828 7.715815 -1.033377 1.833378 11.646422 -6.857279 17.069247 -0.000000 123 O 1.931289 7.180733 3.652396 -0.635392 39.852164 0.59077710E+03 0.14537256E+05 9.348463 7.543756 0.258688 2.123588 0.995639 28.524459 75.800766 0.689072 0.361229 -1.137495 0.043988 -0.032533 -0.042938 0.069548 0.009350 0.038318 -0.078457 0.078697 -0.021070 -0.108013 0.030631 0.077382 11.167028 13.514188 0.408860 -6.489022 6.779251 0.676710 13.207646 -0.000001 124 O 3.599868 8.634804 3.292831 -0.724083 35.323406 0.55651904E+03 0.13463255E+05 8.346576 7.120448 0.465735 2.158326 0.998925 29.430721 77.021796 0.741089 0.341638 -1.155864 0.034110 -0.112618 -0.003153 0.117712 0.012846 0.070925 -0.031452 -0.022493 -0.036708 -0.089183 0.023189 0.065995 9.158190 7.281804 0.589314 -0.668680 11.818052 4.077283 8.374716 -0.000000 125 O 1.936805 9.451145 5.693223 -0.721872 47.312940 0.69827421E+03 0.17948944E+05 10.443512 8.190569 -0.101276 1.970664 0.996497 30.753230 84.032755 0.661393 0.360274 -1.136144 0.009219 -0.006277 0.101202 0.101815 -0.060501 0.038928 0.027665 0.016684 -0.201823 -0.098331 0.002762 0.095569 12.675427 12.430205 3.386420 5.316803 8.638215 2.603845 16.957861 -0.000001 126 O 3.990309 10.246031 5.759627 -0.644291 28.247493 0.42639983E+03 0.96379004E+04 7.088661 6.142983 0.923673 2.321414 0.999650 27.833402 70.097594 0.816522 0.331874 -1.165853 0.062682 -0.070940 0.088259 0.129426 -0.013439 -0.065472 0.001345 -0.010756 -0.192198 -0.098544 0.032153 0.066391 7.648166 8.374087 1.774206 -1.465667 5.276042 -0.760679 9.294369 0.000000 127 O 8.535884 1.557828 12.968206 -0.729732 35.854117 0.56039845E+03 0.13568025E+05 8.453046 7.128399 0.520434 2.178355 0.999217 29.454249 76.880107 0.743992 0.340031 -1.158306 -0.047837 -0.093058 -0.080418 0.131966 -0.001026 0.059236 -0.024583 -0.039160 -0.097017 -0.081877 0.024997 0.056880 9.456778 6.656034 -1.515246 -1.530922 13.961398 2.962049 7.752903 0.000000 128 O 7.726455 -0.220623 14.073423 -0.611023 42.204821 0.58527839E+03 0.14364680E+05 9.738917 7.510967 0.130369 2.087020 0.995411 28.258078 74.933622 0.690418 0.361460 -1.137602 0.043610 -0.023923 -0.024142 0.055290 0.038144 0.047156 -0.049766 0.094717 0.097203 -0.106357 0.026692 0.079665 12.143828 11.884660 -0.273289 -7.074918 7.477575 0.573663 17.069248 -0.000000 129 O 5.379080 1.583020 13.931570 -0.635392 39.852169 0.59077733E+03 0.14537263E+05 9.348464 7.543758 0.258689 2.123588 0.995639 28.524459 75.800767 0.689072 0.361229 -1.137495 -0.039895 0.037439 -0.042938 0.069548 -0.005139 -0.084058 0.023623 -0.080233 -0.021070 -0.108013 0.030631 0.077382 11.167028 6.851640 -0.805891 1.829661 13.441799 -6.262399 13.207645 -0.000001 130 O 6.510277 3.485353 13.572005 -0.724083 35.323389 0.55651849E+03 0.13463239E+05 8.346573 7.120445 0.465735 2.158326 0.998925 29.430720 77.021792 0.741089 0.341638 -1.155864 -0.116909 0.013357 -0.003153 0.117712 0.015989 -0.043664 0.064133 0.011979 -0.036708 -0.089183 0.023189 0.065995 9.158187 11.464118 1.351862 4.131095 7.635730 0.073502 8.374712 -0.000000 131 O 7.611681 1.995688 15.972397 -0.721872 47.312919 0.69827354E+03 0.17948923E+05 10.443509 8.190565 -0.101276 1.970664 0.996497 30.753230 84.032757 0.661393 0.360274 -1.136144 -0.007829 0.007943 0.101202 0.101815 -0.059552 0.020234 0.043259 0.027093 -0.201824 -0.098331 0.002762 0.095569 12.675424 7.565077 2.499379 1.607944 13.503332 5.697623 16.957863 -0.000001 132 O 8.025341 4.158466 16.038801 -0.644291 28.247514 0.42640042E+03 0.96379169E+04 7.088665 6.142988 0.923673 2.321414 0.999650 27.833403 70.097602 0.816521 0.331874 -1.165853 -0.081032 0.048941 0.088259 0.129426 -0.010677 0.013067 -0.064169 0.019550 -0.192198 -0.098544 0.032153 0.066391 7.648170 4.749568 1.113364 -0.485448 8.900573 -1.578336 9.294369 0.000000 133 O 5.619327 -1.938573 17.869316 -0.729731 35.854104 0.56039810E+03 0.13568014E+05 8.453044 7.128397 0.520434 2.178356 0.999217 29.454247 76.880096 0.743992 0.340031 -1.158306 0.082968 0.063753 0.080418 0.131966 0.005950 -0.034809 0.053866 0.037365 -0.097017 -0.081877 0.024997 0.056880 9.456775 14.261119 -0.128643 3.188608 6.356308 -0.974794 7.752899 0.000000 134 O 7.223748 -0.823273 16.764099 -0.611023 42.204817 0.58527838E+03 0.14364680E+05 9.738917 7.510967 0.130369 2.087020 0.995411 28.258076 74.933616 0.690418 0.361460 -1.137602 0.031357 -0.038612 0.024142 0.055290 0.018975 -0.057417 0.037465 -0.115546 0.097203 -0.106358 0.026692 0.079665 12.143827 7.715815 -1.033377 1.833378 11.646421 -6.857278 17.069246 -0.000000 135 O 5.028311 1.162514 16.905952 -0.635392 39.852162 0.59077706E+03 0.14537255E+05 9.348463 7.543756 0.258688 2.123588 0.995639 28.524458 75.800763 0.689072 0.361229 -1.137495 -0.043988 0.032533 0.042938 0.069548 0.009349 0.038318 -0.078457 0.078697 -0.021070 -0.108013 0.030631 0.077382 11.167028 13.514188 0.408860 -6.489022 6.779251 0.676710 13.207646 -0.000001 136 O 3.359732 -0.291557 17.265517 -0.724083 35.323402 0.55651896E+03 0.13463253E+05 8.346575 7.120448 0.465735 2.158326 0.998925 29.430720 77.021790 0.741089 0.341638 -1.155864 -0.034110 0.112618 0.003153 0.117712 0.012846 0.070925 -0.031452 -0.022493 -0.036708 -0.089183 0.023189 0.065995 9.158189 7.281803 0.589314 -0.668680 11.818051 4.077282 8.374715 -0.000000 137 O 5.022795 -1.107898 14.865125 -0.721872 47.312940 0.69827421E+03 0.17948944E+05 10.443513 8.190569 -0.101276 1.970664 0.996497 30.753229 84.032754 0.661393 0.360274 -1.136144 -0.009219 0.006277 -0.101202 0.101815 -0.060501 0.038928 0.027665 0.016684 -0.201823 -0.098331 0.002762 0.095569 12.675428 12.430205 3.386421 5.316803 8.638216 2.603845 16.957861 -0.000001 138 O 2.969291 -1.902784 14.798721 -0.644291 28.247495 0.42639986E+03 0.96379012E+04 7.088661 6.142984 0.923673 2.321414 0.999650 27.833402 70.097595 0.816522 0.331874 -1.165853 -0.062682 0.070940 -0.088259 0.129426 -0.013439 -0.065472 0.001345 -0.010756 -0.192198 -0.098544 0.032153 0.066391 7.648166 8.374087 1.774206 -1.465667 5.276042 -0.760679 9.294369 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000006 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= 197740 The rms potential error without charges in kcal/mol is= 9.23446 The rms potential error with partial charges in kcal/mol is= 1.12100 The RRMSE value at monopole order= 0.12139 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.11952 The RRMSE value at monopole order with cloud penetration is= 0.12123 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64126 The RRMSE value at dipole order= 0.06944 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63232 The RRMSE value at dipole order with cloud penetration= 0.06847 ****************************************************** 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.