143 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.431900 0.000000 0.000000 }, { 2.599233 12.558948 0.000000 }, { 1.935671 5.681652 20.044595 }] Mg 5.817425 10.426185 0.010624 1.439905 Mg 5.213708 2.132763 -0.010624 1.439905 Mg 0.000000 0.000000 0.000000 1.512874 H 5.412249 1.656717 3.762370 0.108053 H 5.522862 11.106215 6.115606 0.114631 H 5.412858 11.149488 3.822504 0.113179 H 4.620430 13.082403 14.873089 0.111132 H 10.674574 10.901723 15.035451 0.110882 H 8.258318 14.068302 6.029414 0.114358 H 3.408060 13.530493 12.608050 0.114885 H 9.060616 14.450407 15.388236 0.119086 H 3.198754 6.862370 17.112071 0.111018 H 7.428377 13.402170 14.131439 0.125896 H 6.353889 9.592278 15.462401 0.118178 H 6.081585 13.797982 16.524764 0.120606 H 12.204420 17.047887 17.210289 0.115759 H 7.962000 10.553800 14.131439 0.121646 H 3.518646 10.596934 12.790456 0.111343 H 4.738301 7.776107 15.656833 0.107902 H 5.123457 11.615510 11.483548 0.124805 H 7.320298 10.118947 10.120516 0.122450 H 10.699961 16.308715 15.612735 0.109142 H 9.166849 10.024438 16.552827 0.120363 H 7.774715 14.112995 10.489337 0.121352 H 10.218789 12.436116 11.361276 0.127196 H 7.465655 14.356733 8.212271 0.112438 H 6.947402 10.378742 7.873517 0.110180 H 7.554555 16.583883 16.282225 0.108053 H 7.443942 7.134385 13.928989 0.114630 H 7.553946 7.091112 16.222091 0.113179 H 8.346374 5.158197 5.171506 0.111132 H 2.292230 7.338877 5.009144 0.110882 H 4.708486 4.172298 14.015181 0.114358 H 9.558744 4.710107 7.436545 0.114885 H 3.906188 3.790193 4.656359 0.119086 H 9.768050 11.378230 2.932524 0.111018 H 5.538427 4.838430 5.913156 0.125896 H 6.612915 8.648322 4.582194 0.118178 H 6.885219 4.442618 3.519831 0.120606 H 0.762384 1.192713 2.834306 0.115759 H 5.004804 7.686800 5.913156 0.121646 H 9.448158 7.643666 7.254139 0.111343 H 8.228503 10.464493 4.387762 0.107902 H 7.843347 6.625090 8.561047 0.124805 H 5.646506 8.121653 9.924079 0.122450 H 2.266843 1.931885 4.431860 0.109142 H 3.799955 8.216162 3.491768 0.120363 H 5.192089 4.127605 9.555258 0.121352 H 2.748015 5.804484 8.683319 0.127197 H 5.501149 3.883867 11.832324 0.112438 H 6.019402 7.861858 12.171078 0.110180 C 7.542064 13.564249 4.233418 -0.104765 C 6.703959 12.681377 3.537871 -0.029294 C 6.060428 11.696899 5.638545 -0.149379 C 5.969837 11.746581 4.267494 -0.103453 C 9.350484 7.819044 18.112296 0.634183 C 6.958904 12.530342 6.328079 0.073229 C 4.433174 13.852870 15.358169 -0.153230 C 11.691153 14.589988 15.087567 0.078651 C 4.729678 10.023007 14.305827 0.051969 C 10.875782 10.106836 15.474427 -0.152021 C 10.262128 8.373988 17.043919 -0.053079 C 5.937297 15.802918 18.254613 0.602744 C 10.648933 14.051288 14.179547 0.054894 C 6.633740 12.721519 2.044549 0.669404 C 5.026772 15.444945 17.098040 -0.045090 C 6.715489 11.251613 12.694242 0.191990 C 7.681753 13.485472 5.590438 -0.143890 C 10.970282 13.473772 12.930768 -0.133833 C 9.297295 14.028238 14.594470 -0.120379 C 3.684843 9.446831 15.201821 0.081346 C 3.026067 7.688475 16.721201 -0.097690 C 8.314741 13.393644 13.848811 -0.194909 C 6.099503 10.007791 14.668635 -0.127299 C 5.306660 14.281620 16.352381 -0.093518 C 12.344866 16.237621 16.775322 -0.096101 C 7.568035 12.095939 10.555484 0.186954 C 7.068975 10.595930 13.876873 -0.191852 C 4.401617 10.613324 13.083107 -0.129764 C 8.673772 12.735333 12.656157 0.183747 C 3.944729 8.227992 15.833226 -0.145729 C 5.370255 11.222245 12.289341 -0.203123 C 7.332724 10.969124 9.743678 -0.187150 C 11.457678 15.803818 15.803159 -0.142660 C 9.966777 9.581793 16.382447 -0.096648 C 7.163821 12.393197 7.789330 0.060302 C 7.613898 13.363250 9.962164 -0.192029 C 9.995052 12.818635 12.179096 -0.194317 C 7.422028 13.509517 8.595122 -0.133815 C 7.122167 11.127351 8.396681 -0.129680 C 5.424740 4.676351 15.811177 -0.104765 C 6.262845 5.559223 16.506724 -0.029294 C 6.906376 6.543701 14.406050 -0.149379 C 6.996967 6.494019 15.777101 -0.103453 C 3.616320 10.421556 1.932299 0.634183 C 6.007900 5.710258 13.716516 0.073229 C 8.533630 4.387730 4.686426 -0.153230 C 1.275651 3.650612 4.957028 0.078651 C 8.237126 8.217593 5.738768 0.051969 C 2.091022 8.133764 4.570168 -0.152021 C 2.704676 9.866612 3.000676 -0.053079 C 7.029507 2.437682 1.789982 0.602744 C 2.317871 4.189312 5.865048 0.054894 C 6.333064 5.519081 18.000046 0.669404 C 7.940032 2.795655 2.946555 -0.045090 C 6.251315 6.988987 7.350353 0.191990 C 5.285051 4.755128 14.454157 -0.143890 C 1.996522 4.766828 7.113827 -0.133833 C 3.669509 4.212362 5.450125 -0.120379 C 9.281961 8.793769 4.842774 0.081347 C 9.940737 10.552125 3.323394 -0.097690 C 4.652063 4.846956 6.195784 -0.194909 C 6.867301 8.232809 5.375960 -0.127299 C 7.660144 3.958980 3.692214 -0.093518 C 0.621938 2.002979 3.269273 -0.096101 C 5.398769 6.144661 9.489111 0.186954 C 5.897829 7.644670 6.167722 -0.191852 C 8.565187 7.627276 6.961488 -0.129764 C 4.293032 5.505267 7.388438 0.183747 C 9.022075 10.012608 4.211369 -0.145729 C 7.596549 7.018355 7.755254 -0.203123 C 5.634080 7.271476 10.300917 -0.187150 C 1.509126 2.436782 4.241436 -0.142660 C 3.000027 8.658807 3.662148 -0.096648 C 5.802983 5.847403 12.255265 0.060302 C 5.352906 4.877350 10.082431 -0.192029 C 2.971752 5.421965 7.865499 -0.194317 C 5.544776 4.731083 11.449473 -0.133815 C 5.844637 7.113249 11.647914 -0.129680 N 7.702992 11.957848 11.955799 -0.173047 N 5.263812 6.282752 8.088796 -0.173047 O 6.829096 14.952188 18.576328 -0.617272 O 5.813079 16.928177 18.865973 -0.743385 O 8.436144 8.559109 18.578734 -0.631040 O 9.576578 6.599391 18.457264 -0.743586 O 4.051367 1.302409 1.493322 -0.691588 O 6.549504 11.608569 1.450026 -0.707619 O 6.137708 3.288412 1.468267 -0.617272 O 7.153725 1.312423 1.178622 -0.743385 O 4.530660 9.681491 1.465861 -0.631040 O 3.390226 11.641209 1.587331 -0.743586 O 8.915437 16.938191 18.551273 -0.691588 O 6.417300 6.632031 18.594569 -0.707619 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 5.817425 10.426185 0.010624 1.439905 30.709060 0.44603602E+03 0.10604292E+05 11.166633 9.232873 -1.054085 1.799988 0.998921 18.320998 53.799582 0.359467 0.716696 -0.924688 0.076479 -0.069844 0.021956 0.105874 -0.139731 0.032384 -0.040305 -0.020960 -0.198630 -0.107443 -0.076423 0.183866 13.353977 12.206704 2.927754 0.341569 8.581929 1.087345 19.273297 -0.000002 2 Mg 5.213708 2.132763 -0.010624 1.439905 30.709066 0.44603613E+03 0.10604295E+05 11.166634 9.232874 -1.054086 1.799988 0.998921 18.321000 53.799589 0.359467 0.716696 -0.924688 -0.076479 0.069844 -0.021956 0.105874 -0.139731 0.032384 -0.040305 -0.020960 -0.198630 -0.107443 -0.076423 0.183866 13.353978 12.206705 2.927754 0.341569 8.581930 1.087345 19.273299 -0.000002 3 Mg 0.000000 0.000000 0.000000 1.512874 24.521781 0.33870131E+03 0.75648105E+04 9.860551 8.220410 -1.273146 1.759723 0.998270 16.998495 49.394993 0.366542 0.748172 -0.909015 0.000000 0.000000 -0.000000 0.000000 0.157316 -0.011045 0.026452 0.063306 -0.247851 -0.133920 -0.068096 0.202016 11.485933 8.530003 -3.611520 0.607284 10.769373 -1.646686 15.158424 -0.000001 4 H 5.412249 1.656717 3.762370 0.108053 0.969330 0.69234957E+01 0.66723254E+02 1.717218 1.612417 -1.261554 2.276897 0.994042 3.824817 11.237744 0.451330 1.408187 -0.680084 0.015505 0.027115 -0.017450 0.035779 0.007576 -0.000793 -0.000618 -0.013439 0.014057 -0.012482 0.004461 0.008022 1.770308 1.721308 0.368885 -0.307002 1.810102 -0.294971 1.779514 0.000000 5 H 5.522862 11.106215 6.115606 0.114631 1.171175 0.88739132E+01 0.88784976E+02 1.794306 1.713914 -0.960556 2.423220 0.998181 3.432266 9.482358 0.493160 1.241349 -0.719332 -0.025424 -0.022166 0.016783 0.037675 0.015073 -0.002335 -0.001704 0.009245 0.017192 -0.018631 0.004710 0.013921 1.813045 1.724345 0.312937 -0.173023 1.869672 -0.318639 1.845118 0.000001 6 H 5.412858 11.149488 3.822504 0.113179 0.949107 0.67195699E+01 0.64145238E+02 1.685364 1.583084 -1.199650 2.314179 0.994697 3.689197 10.716478 0.458760 1.398614 -0.682631 -0.021260 -0.023857 -0.017121 0.036253 0.009503 0.002992 -0.000885 -0.006146 0.012412 -0.012575 0.004357 0.008218 1.738281 1.797856 0.360100 0.359401 1.696593 0.229120 1.720393 0.000000 7 H 4.620430 13.082403 14.873089 0.111132 1.016927 0.71991778E+01 0.69827957E+02 1.749179 1.625436 -1.280771 2.269575 0.993741 3.803902 11.091134 0.458851 1.376220 -0.686279 0.009399 -0.029848 -0.015328 0.034845 -0.007237 0.006539 0.006644 0.005453 -0.012573 -0.014176 0.004062 0.010114 1.820401 1.576168 -0.174290 -0.039473 2.227190 0.522501 1.657844 0.000001 8 H 10.674574 10.901723 15.035451 0.110882 1.016332 0.72157121E+01 0.69838761E+02 1.735085 1.618064 -1.176905 2.321097 0.994739 3.703908 10.692858 0.465099 1.360641 -0.690104 -0.009239 0.032449 -0.015056 0.036945 -0.006870 -0.007183 -0.008005 0.002935 -0.016986 -0.015701 0.005803 0.009897 1.798520 1.584831 -0.174675 0.030689 2.223530 -0.472261 1.587199 0.000000 9 H 8.258318 14.068302 6.029414 0.114358 1.128114 0.85116118E+01 0.84758346E+02 1.786561 1.706317 -0.956417 2.426986 0.998191 3.486062 9.788566 0.479509 1.282741 -0.709408 0.023901 0.022792 0.014045 0.035889 0.013871 0.004401 -0.001462 0.000677 0.012320 -0.016748 0.004339 0.012410 1.806818 1.730566 0.350415 0.208278 1.854397 0.249029 1.835490 0.000001 10 H 3.408060 13.530493 12.608050 0.114885 1.152112 0.84896617E+01 0.83957600E+02 1.766532 1.667834 -0.999560 2.406652 0.997558 3.421078 9.379062 0.504069 1.228702 -0.721589 0.034799 0.003770 -0.016300 0.038612 0.009136 -0.005784 0.008429 0.017496 0.017075 -0.019504 0.007884 0.011620 1.807177 2.410437 0.011396 -0.215271 1.469711 0.041109 1.541384 0.000000 11 H 9.060616 14.450407 15.388236 0.119086 1.068121 0.78410625E+01 0.76790999E+02 1.745563 1.653731 -0.982043 2.420318 0.997745 3.481325 9.817001 0.478173 1.307934 -0.703251 -0.012329 0.016157 0.034456 0.040004 0.001509 -0.003542 0.009643 0.018076 0.020923 -0.016828 0.004729 0.012099 1.783000 1.619095 -0.083948 -0.130341 1.789042 0.478438 1.940863 0.000001 12 H 3.198754 6.862370 17.112071 0.111018 1.005365 0.73122610E+01 0.71242535E+02 1.742268 1.644962 -1.246450 2.288157 0.994121 3.784253 11.079265 0.453030 1.387687 -0.684464 0.007962 -0.037390 0.010908 0.039754 -0.006460 -0.000604 -0.005889 -0.007812 -0.024917 -0.010898 -0.001947 0.012845 1.791381 1.576391 -0.124313 -0.054181 2.176163 -0.428571 1.621589 0.000000 13 H 7.428377 13.402170 14.131439 0.125896 0.981730 0.70397694E+01 0.67556292E+02 1.685143 1.591165 -1.132528 2.350394 0.996132 3.559797 10.154070 0.473255 1.348662 -0.693274 -0.032905 0.003542 0.013744 0.035835 0.001380 -0.002645 0.007569 0.019710 0.012808 -0.015191 0.005618 0.009573 1.738015 2.283046 0.060800 -0.249324 1.489359 0.102450 1.441640 0.000001 14 H 6.353889 9.592278 15.462401 0.118178 1.078496 0.79243783E+01 0.77715805E+02 1.749697 1.657271 -0.962350 2.429525 0.997912 3.465762 9.740412 0.480517 1.299729 -0.705232 0.012240 -0.016224 0.033290 0.039004 -0.000474 0.002598 -0.009701 0.016659 0.018994 -0.015774 0.004157 0.011617 1.786257 1.626493 -0.063208 0.149246 1.769954 -0.452222 1.962325 0.000001 15 H 6.081585 13.797982 16.524764 0.120606 1.094406 0.79867146E+01 0.77894010E+02 1.720003 1.627561 -0.851868 2.480619 0.999311 3.340469 9.135588 0.504932 1.243763 -0.718406 0.033774 -0.021961 0.007707 0.041017 -0.010411 0.002524 0.005392 0.003219 -0.025914 -0.013344 -0.001624 0.014968 1.756710 2.078800 -0.353382 0.118236 1.697489 0.050376 1.493843 0.000000 16 H 12.204420 17.047887 17.210289 0.115759 0.973076 0.68688335E+01 0.66011232E+02 1.717150 1.603169 -1.237966 2.293691 0.994510 3.762334 11.009140 0.454218 1.403160 -0.681251 -0.007108 0.036735 0.010982 0.038995 -0.007023 0.003009 0.003784 -0.003604 -0.019227 -0.010111 -0.000429 0.010540 1.777774 1.506200 -0.109945 0.036168 2.179957 0.484567 1.647166 0.000000 17 H 7.962000 10.553800 14.131439 0.121646 1.042462 0.75174264E+01 0.73047820E+02 1.726878 1.623291 -1.219103 2.307948 0.994835 3.574507 10.129856 0.479527 1.314482 -0.700469 0.033567 -0.004607 0.011201 0.035685 0.000116 0.001610 -0.006658 0.019737 0.011293 -0.014236 0.005402 0.008835 1.783622 2.379515 0.026040 0.252707 1.502516 -0.118507 1.468834 0.000001 18 H 3.518646 10.596934 12.790456 0.111343 1.173048 0.87461233E+01 0.87179448E+02 1.789108 1.693555 -1.052509 2.377431 0.997101 3.478150 9.587483 0.499681 1.229743 -0.721108 -0.035237 -0.002682 -0.014599 0.038236 0.008577 0.005209 -0.007779 0.019388 0.017038 -0.019153 0.007519 0.011634 1.827063 2.441392 -0.047194 0.157916 1.503660 -0.052315 1.536137 0.000000 19 H 4.738301 7.776107 15.656833 0.107902 1.020426 0.73115786E+01 0.71511410E+02 1.774416 1.653263 -1.477018 2.169311 0.992483 4.013789 11.924301 0.446722 1.401858 -0.680081 0.025291 -0.016901 -0.005095 0.030842 -0.001054 -0.005136 -0.004821 -0.002957 -0.010099 -0.008787 0.002520 0.006267 1.838524 2.253515 -0.466848 -0.268023 1.803732 0.009828 1.458324 0.000001 20 H 5.123457 11.615510 11.483548 0.124805 1.055491 0.78280826E+01 0.75895512E+02 1.671528 1.605724 -0.932577 2.439937 0.998882 3.317826 9.019828 0.511479 1.235144 -0.720314 -0.015844 0.014421 -0.030982 0.037668 0.001067 0.010823 -0.010610 0.016727 0.006144 -0.017620 0.000378 0.017241 1.687025 1.568162 -0.056279 0.015840 1.495021 -0.298546 1.997891 0.000001 21 H 7.320298 10.118947 10.120516 0.122450 1.111640 0.81509151E+01 0.80218363E+02 1.762402 1.661717 -0.970715 2.425322 0.997893 3.441917 9.578996 0.489891 1.270396 -0.711783 0.000934 -0.035549 0.012165 0.037584 0.000124 0.005550 -0.003775 -0.023947 0.011169 -0.015497 0.003423 0.012074 1.802802 1.358174 0.089784 -0.040030 2.310122 -0.296319 1.740109 0.000001 22 H 10.699961 16.308715 15.612735 0.109142 1.059366 0.76437388E+01 0.75314323E+02 1.797068 1.674410 -1.349237 2.230407 0.993293 3.927886 11.570764 0.451945 1.375463 -0.685868 -0.026983 0.018947 -0.006352 0.033577 -0.002550 0.009889 0.003839 -0.001289 -0.003699 -0.012087 0.002726 0.009362 1.861495 2.260817 -0.510315 0.249732 1.862957 -0.004958 1.460710 0.000000 23 H 9.166849 10.024438 16.552827 0.120363 1.111355 0.80640350E+01 0.78700869E+02 1.726885 1.626963 -0.839608 2.487011 0.999329 3.324889 9.044534 0.509853 1.230932 -0.721524 -0.034399 0.021356 0.007848 0.041243 -0.009557 -0.002721 -0.005059 0.002375 -0.030469 -0.013654 -0.001129 0.014782 1.768654 2.172072 -0.348588 -0.114613 1.658925 -0.051083 1.474964 -0.000000 24 H 7.774715 14.112995 10.489337 0.121352 1.015267 0.72541527E+01 0.69838290E+02 1.697578 1.595016 -1.035951 2.393525 0.997103 3.513050 9.897635 0.483754 1.315148 -0.700639 0.004500 0.031919 0.016364 0.036150 0.003687 -0.000773 0.002315 -0.028781 0.008061 -0.016258 0.002315 0.013943 1.745043 1.331745 0.144978 0.157672 2.097509 0.366104 1.805875 0.000001 25 H 10.218789 12.436116 11.361276 0.127196 1.065825 0.78708253E+01 0.75982461E+02 1.650629 1.586499 -0.873367 2.472359 0.999197 3.211376 8.552051 0.529082 1.199196 -0.729773 0.013891 -0.014773 -0.033315 0.039001 0.002707 -0.010024 0.010323 0.014498 0.009144 -0.017339 0.001713 0.015627 1.659727 1.572024 -0.060268 -0.053148 1.451005 0.289995 1.956153 -0.000000 26 H 7.465655 14.356733 8.212271 0.112438 1.060944 0.75893138E+01 0.73713715E+02 1.729290 1.618134 -0.990416 2.408527 0.997557 3.540362 9.938829 0.487419 1.293773 -0.705243 0.001494 0.033829 -0.013563 0.036477 0.002572 0.003434 -0.000605 -0.021551 0.014121 -0.014077 0.005341 0.008736 1.774588 1.290827 0.020561 0.019295 2.251819 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0.454874 1.988285 0.000001 52 C 7.542064 13.564249 4.233418 -0.104765 32.868726 0.44951338E+03 0.10723563E+05 9.114471 7.219590 -0.021268 1.972967 0.998734 29.703457 87.796001 0.590467 0.434824 -1.046186 -0.009820 -0.018944 0.017665 0.027702 -0.005850 -0.009488 -0.007316 -0.008362 -0.075389 -0.029237 0.009350 0.019887 10.335178 7.645312 2.434687 0.776415 8.311097 0.219745 15.049125 -0.000000 53 C 6.703959 12.681377 3.537871 -0.029294 36.178297 0.46038159E+03 0.10926531E+05 9.578410 7.190196 0.119686 2.056482 0.999016 27.254448 77.486367 0.612840 0.421109 -1.066387 0.001707 -0.000336 0.050654 0.050684 -0.019366 0.003737 0.000510 -0.018344 -0.075183 -0.025799 -0.008202 0.034000 11.590401 7.754326 2.293338 0.967893 8.394819 -0.258163 18.622058 -0.000000 54 C 6.060428 11.696899 5.638545 -0.149379 32.413574 0.44110218E+03 0.10451532E+05 8.926479 7.072565 0.063794 1.991166 0.999366 29.981885 87.718889 0.607882 0.425252 -1.054219 -0.000727 0.007607 -0.023622 0.024827 0.009249 -0.011622 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0.14183019E+05 8.527641 7.352622 0.506388 2.180701 0.997942 29.305555 77.422142 0.715761 0.349738 -1.147785 -0.047298 -0.036703 0.059969 0.084738 -0.007811 0.013080 -0.043768 -0.007536 -0.245500 -0.096277 0.032889 0.063388 9.355940 7.167409 1.491080 -1.918798 9.434847 -3.601775 11.465565 0.000000 137 O 6.549504 11.608569 1.450026 -0.707619 41.932350 0.65073717E+03 0.16393281E+05 9.581883 7.828450 0.383867 2.136685 0.997237 29.875834 80.152407 0.688444 0.353165 -1.144709 0.023469 0.061751 0.064817 0.092548 -0.004143 -0.027231 0.036766 0.023114 -0.232352 -0.093364 0.032354 0.061010 10.995515 7.784509 2.411586 2.617903 10.607393 5.216342 14.594645 -0.000000 138 O 6.137708 3.288412 1.468267 -0.617272 27.996214 0.44071242E+03 0.10050189E+05 7.110357 6.306573 0.739813 2.277392 0.999018 27.485494 69.669989 0.793641 0.338425 -1.159451 0.036343 0.048165 0.055589 0.082041 -0.031913 -0.036685 -0.073316 0.044012 -0.097128 -0.109597 0.053685 0.055913 7.576722 7.903718 -1.425324 2.020116 7.187249 0.192125 7.639200 -0.000002 139 O 7.153725 1.312423 1.178622 -0.743385 45.158172 0.75650652E+03 0.19753298E+05 9.990696 8.466790 0.293051 2.097903 0.996471 30.933779 83.994016 0.660120 0.355350 -1.145013 -0.022310 0.039354 0.097486 0.107470 0.054265 -0.049754 -0.007859 -0.105950 -0.029399 -0.093835 0.005008 0.088828 11.257905 8.368910 -1.236104 -0.140395 12.092418 4.929791 13.312387 -0.000001 140 O 4.530660 9.681491 1.465861 -0.631040 31.957943 0.49430113E+03 0.11614008E+05 7.884373 6.754572 0.551784 2.214497 0.998123 28.017622 72.365770 0.753148 0.346127 -1.151587 -0.041760 -0.022652 0.048028 0.067555 -0.026751 0.038890 0.073345 0.057016 -0.039247 -0.106144 0.043138 0.063006 8.670629 9.772825 -1.160854 -3.586057 6.734123 0.257435 9.504939 -0.000002 141 O 3.390226 11.641209 1.587331 -0.743586 44.805413 0.73317347E+03 0.18964039E+05 9.900891 8.277636 0.410152 2.145097 0.997184 30.321061 81.511221 0.675686 0.350459 -1.150844 0.061278 -0.038936 0.129447 0.148417 0.015505 0.050062 0.033448 -0.087222 -0.102662 -0.082065 0.001100 0.080965 11.140538 7.876212 -1.412566 0.584714 13.887180 -4.295752 11.658222 -0.000001 142 O 8.915437 16.938191 18.551273 -0.691588 35.751659 0.57965994E+03 0.14183019E+05 8.527641 7.352622 0.506388 2.180701 0.997942 29.305555 77.422141 0.715761 0.349738 -1.147785 0.047298 0.036703 -0.059969 0.084738 -0.007811 0.013080 -0.043768 -0.007536 -0.245500 -0.096277 0.032889 0.063388 9.355940 7.167409 1.491080 -1.918798 9.434846 -3.601775 11.465565 0.000000 143 O 6.417300 6.632031 18.594569 -0.707619 41.932351 0.65073719E+03 0.16393281E+05 9.581883 7.828450 0.383867 2.136684 0.997237 29.875835 80.152408 0.688444 0.353165 -1.144709 -0.023469 -0.061751 -0.064817 0.092548 -0.004143 -0.027231 0.036766 0.023114 -0.232352 -0.093364 0.032354 0.061010 10.995515 7.784509 2.411586 2.617903 10.607393 5.216342 14.594644 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000010 The total net atomic charge of the unit cell is 0.000003 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= 70462 The rms potential error without charges in kcal/mol is= 5.49824 The rms potential error with partial charges in kcal/mol is= 0.79256 The RRMSE value at monopole order= 0.14415 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81137 The RRMSE value at monopole order with cloud penetration is= 0.14757 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.26678 The RRMSE value at dipole order= 0.23040 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.26322 The RRMSE value at dipole order with cloud penetration= 0.22975 ****************************************************** 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.