42 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.668700 0.000000 0.000000 }, { 3.834365 12.087302 0.000000 }, { 3.834343 -0.000006 12.087309 }] Mn 0.000000 0.000000 0.000000 1.182505 Mn 5.751529 6.043648 6.043654 1.182806 H 6.710116 7.818062 10.312892 0.158399 H 6.710117 4.269234 1.774417 0.158111 H 4.792948 10.312884 4.269238 0.157958 H 4.792935 1.774412 7.818071 0.157958 C 7.103523 9.761700 9.952690 0.539972 C 7.103518 2.325596 2.134619 0.538214 C 4.399544 9.952683 2.325598 0.539043 C 4.399530 2.134613 9.761711 0.539544 C 6.316711 3.909032 3.718056 0.538245 C 6.316713 8.178264 8.369253 0.540002 C 5.186350 8.369246 3.909036 0.539573 C 5.186342 3.718050 8.178273 0.539070 C 6.710121 10.474852 7.656102 0.311374 C 6.710117 8.476820 9.654134 -0.359808 C 6.710112 1.612444 4.431207 0.310870 C 6.710116 3.610476 2.433175 -0.356946 C 4.792946 7.656096 1.612447 0.311501 C 4.792947 9.654126 3.610479 -0.357551 C 4.792937 4.431200 10.474862 0.311502 C 4.792936 2.433170 8.476830 -0.357551 S 6.710123 11.634025 6.496929 -0.101568 S 6.710110 0.453271 5.590380 -0.101450 S 4.792945 6.496925 0.453274 -0.100981 S 12.461638 5.590371 11.634035 -0.100983 N 7.096623 10.716598 8.934939 -0.304105 N 7.096615 1.370698 3.152370 -0.303413 N 4.406445 8.934933 1.370701 -0.304038 N 4.406433 3.152363 10.716608 -0.304954 N 6.323611 2.891280 4.672954 -0.303367 N 6.323617 9.196016 7.414355 -0.304061 N 5.179448 7.414350 2.891284 -0.304894 N 5.179440 4.672946 9.196025 -0.303984 O 7.546007 10.167349 11.047075 -0.535654 O 7.546003 1.919947 1.040234 -0.535641 O 11.625762 11.047068 1.919948 -0.535976 O 3.957045 1.040228 10.167361 -0.535950 O 5.874228 5.003416 4.123706 -0.535776 O 5.874228 7.083880 7.963603 -0.535788 O 5.628833 7.963596 5.003421 -0.536091 O 5.628827 4.123700 7.083888 -0.536113 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 Mn 0.000000 0.000000 0.000000 1.182505 152.421459 0.29905112E+04 0.10612464E+06 22.304783 17.339771 0.211322 1.896791 0.999724 48.909960 137.279555 0.457786 0.377027 -1.170498 0.000116 0.000016 0.000046 0.000125 0.000074 0.000251 -0.000636 0.423474 -0.422118 -0.141765 -0.140325 0.282090 27.318575 12.851607 -0.000166 0.000111 34.553972 -0.002554 34.550147 5.100950 2 Mn 5.751529 6.043648 6.043654 1.182806 152.403303 0.29900229E+04 0.10610215E+06 22.302025 17.337482 0.211588 1.896879 0.999723 48.909905 137.272602 0.457855 0.376989 -1.170537 -0.000114 -0.000039 -0.000019 0.000122 0.000245 0.000076 -0.000637 0.423139 -0.424509 -0.141884 -0.140438 0.282321 27.315335 12.849944 0.000140 -0.000203 34.546122 -0.002633 34.549938 5.103034 3 H 6.710116 7.818062 10.312892 0.158399 1.085002 0.80467255E+01 0.80893988E+02 1.883637 1.762302 -1.680498 2.105084 0.991147 3.931456 11.978399 0.420956 1.447347 -0.672300 -0.000002 -0.016108 0.016106 0.022779 0.001232 0.001231 0.008679 -0.021180 0.021175 -0.014221 -0.001619 0.015840 1.934826 1.525701 0.078163 0.078164 2.139385 -0.496466 2.139393 0.001611 4 H 6.710117 4.269234 1.774417 0.158111 1.085704 0.80504626E+01 0.80934016E+02 1.883969 1.762323 -1.678668 2.105988 0.991142 3.929675 11.969803 0.421128 1.446710 -0.672431 -0.000001 0.016137 -0.016136 0.022821 -0.001697 -0.001698 0.008628 -0.021312 0.021308 -0.014398 -0.001524 0.015922 1.935243 1.525507 -0.078086 -0.078089 2.140108 -0.497590 2.140113 0.001631 5 H 4.792948 10.312884 4.269238 0.157958 1.082048 0.80135971E+01 0.80415228E+02 1.874378 1.754195 -1.647457 2.118404 0.991387 3.915894 11.889893 0.423873 1.439989 -0.673681 0.000080 0.016302 0.016302 0.023054 -0.001513 0.001554 -0.008454 -0.021629 0.021595 -0.014569 -0.001247 0.015816 1.925019 1.519046 -0.077459 0.077456 2.128019 0.492901 2.127992 0.001648 6 H 4.792935 1.774412 7.818071 0.157958 1.082036 0.80134950E+01 0.80413937E+02 1.874364 1.754184 -1.647443 2.118412 0.991387 3.915871 11.889799 0.423875 1.439990 -0.673681 -0.000076 -0.016299 -0.016305 0.023054 0.001553 -0.001513 -0.008453 -0.021611 0.021643 -0.014568 -0.001247 0.015815 1.925004 1.519038 0.077458 -0.077456 2.127981 0.492893 2.127994 0.001649 7 C 7.103523 9.761700 9.952690 0.539972 26.635510 0.26102376E+03 0.54479519E+04 8.095938 5.657221 -0.037274 2.038547 0.999266 22.534960 62.759459 0.638257 0.459788 -1.029380 0.029866 0.021418 0.045196 0.058253 -0.021261 -0.021708 -0.024426 0.066717 -0.060557 -0.055516 0.002722 0.052794 9.874183 5.675113 2.423089 2.979523 11.056017 2.291808 12.891421 0.010817 8 C 7.103518 2.325596 2.134619 0.538214 26.690531 0.26161994E+03 0.54636977E+04 8.107880 5.664459 -0.040801 2.037104 0.999294 22.562258 62.861532 0.637695 0.459915 -1.029274 0.030011 -0.021721 -0.045678 0.058813 0.021894 0.022610 -0.024497 0.067236 -0.059753 -0.056255 0.002732 0.053522 9.889848 5.683056 -2.427513 -2.985301 11.073421 2.296804 12.913068 0.010831 9 C 4.399544 9.952683 2.325598 0.539043 26.653015 0.26121811E+03 0.54530611E+04 8.099362 5.659296 -0.039800 2.037706 0.999239 22.544356 62.793134 0.638140 0.459783 -1.029375 -0.030307 0.045692 -0.022150 0.059134 0.022337 -0.021141 0.024600 0.064809 -0.071271 -0.056181 0.002455 0.053726 9.878853 5.677804 -2.982424 2.423739 12.901352 -2.294824 11.057403 0.010833 10 C 4.399530 2.134613 9.761711 0.539544 26.656194 0.26125490E+03 0.54540278E+04 8.099839 5.659583 -0.035994 2.038690 0.999230 22.546330 62.800024 0.638142 0.459765 -1.029384 -0.029586 -0.045426 0.022079 0.058535 -0.022370 0.021332 0.024749 0.063979 -0.068326 -0.056054 0.003051 0.053003 9.879479 5.678153 2.982640 -2.423943 12.901946 -2.294925 11.058337 0.010824 11 C 6.316711 3.909032 3.718056 0.538245 26.690186 0.26161479E+03 0.54635817E+04 8.107896 5.664458 -0.041026 2.037034 0.999295 22.562204 62.862026 0.637684 0.459924 -1.029265 -0.030018 0.045673 0.021709 0.058808 0.022608 0.021900 -0.024504 0.063507 -0.070963 -0.056263 0.002737 0.053526 9.889871 5.683066 -2.985291 -2.427522 12.913105 2.296789 11.073440 0.010828 12 C 6.316713 8.178264 8.369253 0.540002 26.635402 0.26102100E+03 0.54479046E+04 8.096042 5.657275 -0.037477 2.038483 0.999267 22.535017 62.760618 0.638237 0.459802 -1.029368 -0.029873 -0.045191 -0.021407 0.058248 -0.021715 -0.021262 -0.024432 0.063656 -0.069776 -0.055526 0.002724 0.052802 9.874318 5.675183 2.979566 2.423117 12.891585 2.291822 11.056186 0.010813 13 C 5.186350 8.369246 3.909036 0.539573 26.656123 0.26125224E+03 0.54539829E+04 8.099941 5.659631 -0.036192 2.038628 0.999230 22.546429 62.801286 0.638124 0.459777 -1.029373 0.029592 -0.022068 0.045420 0.058529 0.021332 -0.022371 0.024755 0.066142 -0.061853 -0.056060 0.003055 0.053006 9.879614 5.678202 -2.423967 2.982660 11.058501 -2.294943 12.902138 0.010819 14 C 5.186342 3.718050 8.178273 0.539070 26.652770 0.26121413E+03 0.54529783E+04 8.099412 5.659318 -0.040061 2.037626 0.999240 22.544358 62.793935 0.638126 0.459793 -1.029366 0.030316 0.022139 -0.045686 0.059130 -0.021144 0.022340 0.024606 0.068036 -0.061631 -0.056191 0.002458 0.053734 9.878917 5.677857 2.423763 -2.982452 11.057460 -2.294809 12.901435 0.010828 15 C 6.710121 10.474852 7.656102 0.311374 31.867355 0.37437298E+03 0.85257256E+04 8.916716 6.663702 -0.245536 1.924948 0.999502 26.300240 75.775667 0.604674 0.444793 -1.041018 -0.000002 -0.019768 0.019781 0.027966 -0.029158 -0.029149 0.023535 0.145142 -0.145127 -0.071915 -0.037505 0.109419 10.259760 5.781978 1.695370 1.695326 12.498707 -1.460285 12.498596 -0.016185 16 C 6.710117 8.476820 9.654134 -0.359808 40.502906 0.50364396E+03 0.12308577E+05 10.224439 7.486776 -0.157324 1.924222 0.997555 31.565563 93.123137 0.600516 0.417347 -1.061502 -0.000014 -0.038135 0.038120 0.053921 -0.012567 -0.012571 0.021816 0.073829 -0.073860 -0.046428 -0.008290 0.054718 12.182101 7.106916 3.373486 3.373498 14.719651 2.711597 14.719734 0.209632 17 C 6.710112 1.612444 4.431207 0.310870 31.917851 0.37502803E+03 0.85446725E+04 8.926916 6.670144 -0.252276 1.922414 0.999556 26.324681 75.872555 0.604278 0.444875 -1.040934 -0.000001 0.019744 -0.019756 0.027930 0.028327 0.028331 0.023881 0.145443 -0.145432 -0.072361 -0.036615 0.108976 10.272414 5.787923 -1.697725 -1.697707 12.514725 -1.463250 12.514595 -0.016221 18 C 6.710116 3.610476 2.433175 -0.356946 40.306782 0.50066976E+03 0.12215606E+05 10.185192 7.458988 -0.140537 1.930223 0.997728 31.474590 92.723697 0.602425 0.416716 -1.062093 -0.000010 0.037666 -0.037651 0.053257 0.012732 0.012740 0.021879 0.071746 -0.071776 -0.045797 -0.007863 0.053660 12.134014 7.079276 -3.358104 -3.358127 14.661367 2.697286 14.661400 0.210300 19 C 4.792946 7.656096 1.612447 0.311501 31.886315 0.37460788E+03 0.85321140E+04 8.918138 6.664327 -0.245070 1.925115 0.999522 26.310410 75.800911 0.604866 0.444597 -1.041168 0.000287 0.020303 0.020709 0.029002 0.028574 -0.028137 -0.023735 0.146649 -0.145593 -0.072533 -0.037004 0.109537 10.261902 5.783048 -1.696071 1.696269 12.501009 1.459498 12.501648 -0.016199 20 C 4.792947 9.654126 3.610479 -0.357551 40.388132 0.50190297E+03 0.12254310E+05 10.206490 7.475370 -0.157841 1.925066 0.997680 31.502450 92.865193 0.600842 0.417520 -1.061488 -0.000411 0.038318 0.038010 0.053974 0.012100 -0.012211 -0.021433 0.073697 -0.073481 -0.045980 -0.008267 0.054247 12.160106 7.096087 -3.368274 3.368162 14.692375 -2.713195 14.691857 0.210202 21 C 4.792937 4.431200 10.474862 0.311502 31.886072 0.37460491E+03 0.85320280E+04 8.918089 6.664299 -0.245105 1.925107 0.999522 26.310283 75.800423 0.604868 0.444597 -1.041169 -0.000288 -0.020726 -0.020294 0.029009 -0.028145 0.028587 -0.023734 0.146114 -0.147175 -0.072531 -0.037011 0.109542 10.261841 5.783032 1.696236 -1.696101 12.501428 1.459475 12.501062 -0.016200 22 C 4.792936 2.433170 8.476830 -0.357551 40.388291 0.50190603E+03 0.12254406E+05 10.206535 7.475409 -0.157853 1.925061 0.997680 31.502490 92.865465 0.600838 0.417521 -1.061486 0.000437 -0.037995 -0.038333 0.053974 -0.012225 0.012100 -0.021431 0.073604 -0.073781 -0.045980 -0.008274 0.054255 12.160158 7.096145 3.368215 -3.368291 14.691955 -2.713211 14.692374 0.210201 23 S 6.710123 11.634025 6.496929 -0.101568 146.004375 0.36182515E+04 0.13667662E+06 19.358609 16.760387 1.207951 2.015799 0.999815 72.520297 220.421858 0.556942 0.291139 -1.230275 -0.000002 0.056391 -0.056403 0.079757 -0.046371 -0.046381 -0.283001 0.016186 -0.016229 -0.302145 0.024543 0.277602 20.860542 15.145298 1.438180 1.438088 23.718302 -8.102848 23.718025 0.510284 24 S 6.710110 0.453271 5.590380 -0.101450 145.985734 0.36174337E+04 0.13663853E+06 19.357023 16.758437 1.207900 2.015803 0.999816 72.514692 220.401785 0.556975 0.291137 -1.230273 -0.000004 -0.056283 0.056297 0.079606 0.048107 0.048122 -0.282841 0.016113 -0.016152 -0.302974 0.025507 0.277467 20.859228 15.143839 -1.437905 -1.437858 23.717076 -8.103397 23.716769 0.510536 25 S 4.792945 6.496925 0.453274 -0.100981 145.953214 0.36163212E+04 0.13658527E+06 19.354362 16.756161 1.209574 2.016313 0.999813 72.502893 220.353001 0.557001 0.291148 -1.230268 -0.000153 -0.055817 -0.056039 0.079095 0.047316 -0.047235 0.282792 0.016149 -0.015049 -0.302367 0.024866 0.277501 20.856750 15.142176 -1.438955 1.439501 23.712691 8.099812 23.715382 0.510562 26 S 12.461638 5.590371 11.634035 -0.100983 145.953090 0.36163196E+04 0.13658534E+06 19.354512 16.756301 1.209524 2.016302 0.999813 72.501992 220.351133 0.556991 0.291153 -1.230262 0.000158 0.056046 0.055799 0.079087 -0.047241 0.047302 0.282745 0.015612 -0.016649 -0.302319 0.024864 0.277455 20.856904 15.142311 1.439457 -1.439031 23.715253 8.099857 23.713149 0.510543 27 N 7.096623 10.716598 8.934939 -0.304105 41.405500 0.55834683E+03 0.13675927E+05 9.879533 7.602596 0.240068 2.079758 0.999455 28.751134 78.628236 0.644173 0.388196 -1.106646 -0.003889 -0.025881 -0.009312 0.027779 -0.005522 0.017844 0.005905 0.019161 0.115345 -0.032051 -0.012502 0.044553 11.360325 6.331953 1.125074 2.874158 10.408274 -1.084944 17.340749 0.381054 28 N 7.096615 1.370698 3.152370 -0.303413 41.351423 0.55742280E+03 0.13647361E+05 9.870428 7.595679 0.240897 2.080290 0.999473 28.730248 78.548746 0.644559 0.388132 -1.106714 -0.004632 0.026200 0.008881 0.028049 0.005290 -0.018767 0.005925 0.019177 0.114014 -0.031822 -0.012917 0.044739 11.349729 6.326670 -1.122821 -2.872001 10.395349 -1.084387 17.327169 0.381352 29 N 4.406445 8.934933 1.370701 -0.304038 41.407529 0.55833950E+03 0.13675729E+05 9.879622 7.602486 0.236953 2.078765 0.999494 28.752357 78.632014 0.644184 0.388190 -1.106648 0.004529 -0.009132 0.026024 0.027949 -0.018195 -0.004965 -0.005832 -0.046392 -0.083848 -0.030968 -0.012701 0.043669 11.360790 6.332387 -2.875369 1.124996 17.343881 1.083503 10.406103 0.381234 30 N 4.406433 3.152363 10.716608 -0.304954 41.423437 0.55859091E+03 0.13683382E+05 9.881735 7.603923 0.237534 2.078977 0.999465 28.759894 78.656088 0.644160 0.388162 -1.106672 0.004383 0.008652 -0.025399 0.027188 0.018155 0.005845 -0.005647 -0.044652 -0.085279 -0.031760 -0.011389 0.043149 11.363358 6.333672 2.876260 -1.125346 17.347768 1.083329 10.408635 0.381133 31 N 6.323611 2.891280 4.672954 -0.303367 41.350837 0.55740818E+03 0.13646940E+05 9.870460 7.595666 0.240855 2.080284 0.999473 28.729592 78.547279 0.644547 0.388141 -1.106706 0.004612 -0.008856 -0.026146 0.027988 -0.018779 0.005288 0.005941 -0.047431 -0.085671 -0.031802 -0.012934 0.044736 11.349808 6.326685 -2.872049 -1.122818 17.327427 -1.084397 10.395313 0.381430 32 N 6.323617 9.196016 7.414355 -0.304061 41.404947 0.55833331E+03 0.13675536E+05 9.879547 7.602572 0.240032 2.079751 0.999455 28.750553 78.626885 0.644164 0.388203 -1.106639 0.003872 0.009283 0.025831 0.027720 0.017850 -0.005514 0.005926 -0.048092 -0.086295 -0.032023 -0.012516 0.044539 11.360378 6.331967 2.874232 1.125052 17.340927 -1.084956 10.408241 0.381131 33 N 5.179448 7.414350 2.891284 -0.304894 41.422612 0.55857195E+03 0.13682824E+05 9.881712 7.603865 0.237473 2.078967 0.999465 28.759154 78.654213 0.644152 0.388169 -1.106665 -0.004365 0.025357 -0.008630 0.027138 0.005838 0.018161 -0.005677 0.020239 0.109596 -0.031736 -0.011410 0.043146 11.363375 6.333644 -1.125322 2.876290 10.408545 1.083340 17.347936 0.381237 34 N 5.179440 4.672946 9.196025 -0.303984 41.406821 0.55832341E+03 0.13675256E+05 9.879611 7.602444 0.236976 2.078775 0.999495 28.751686 78.630319 0.644176 0.388197 -1.106642 -0.004508 -0.025976 0.009108 0.027893 -0.004953 -0.018206 -0.005854 0.018666 0.111462 -0.030939 -0.012723 0.043661 11.360817 6.332392 1.124978 -2.875434 10.406009 1.083522 17.344049 0.381337 35 O 7.546007 10.167349 11.047075 -0.535654 42.054218 0.50832342E+03 0.12043482E+05 9.625246 6.940771 0.371908 2.166978 0.997914 27.394491 71.364875 0.727424 0.355391 -1.142470 -0.002181 -0.056157 -0.068917 0.088926 -0.002456 0.008223 0.035961 0.039145 0.019873 -0.047690 0.015064 0.032626 11.958664 7.218077 1.896357 4.680974 9.988766 4.721038 18.669150 0.058057 36 O 7.546003 1.919947 1.040234 -0.535641 42.092929 0.50884554E+03 0.12059569E+05 9.632559 6.945737 0.372482 2.167155 0.997949 27.402673 71.409219 0.726906 0.355535 -1.142296 -0.001867 0.056096 0.069285 0.089166 0.002304 -0.008633 0.036023 0.038902 0.021177 -0.047701 0.014541 0.033160 11.967925 7.223129 -1.897218 -4.684793 9.995643 4.723673 18.685002 0.058514 37 O 11.625762 11.047068 1.919948 -0.535976 42.103158 0.50896729E+03 0.12063123E+05 9.634469 6.946447 0.369153 2.166020 0.997889 27.406652 71.420564 0.726891 0.355522 -1.142310 0.002251 -0.069275 0.056280 0.089284 -0.008928 -0.001943 -0.035538 0.009601 -0.068566 -0.047274 0.014412 0.032863 11.971155 7.224505 -4.686538 1.897538 18.692227 -4.725056 9.996733 0.058591 38 O 3.957045 1.040228 10.167361 -0.535950 42.095150 0.50885455E+03 0.12059668E+05 9.632946 6.945425 0.367169 2.165558 0.997912 27.404292 71.409854 0.726991 0.355496 -1.142342 0.001863 0.069112 -0.056354 0.089195 0.008102 0.002272 -0.035731 0.009837 -0.068253 -0.047395 0.015025 0.032369 11.969180 7.223486 4.685749 -1.897123 18.688796 -4.723768 9.995259 0.058436 39 O 5.874228 5.003416 4.123706 -0.535776 42.100942 0.50895570E+03 0.12062859E+05 9.633775 6.946505 0.372646 2.167152 0.997952 27.405434 71.418954 0.726862 0.355536 -1.142292 0.001856 -0.069295 -0.056114 0.089185 -0.008623 0.002310 0.036014 0.008866 -0.068960 -0.047696 0.014552 0.033145 11.969537 7.223956 -4.685478 -1.897512 18.687639 4.724390 9.997015 0.058671 40 O 5.874228 7.083880 7.963603 -0.535788 42.061829 0.50842885E+03 0.12046625E+05 9.626376 6.941486 0.371937 2.166926 0.997915 27.397211 71.374271 0.727386 0.355391 -1.142468 0.002164 0.068922 0.056179 0.088944 0.008215 -0.002467 0.035951 0.009639 -0.068693 -0.047688 0.015078 0.032611 11.960160 7.218863 4.681628 1.896636 18.671557 4.721714 9.990058 0.058213 41 O 5.628833 7.963596 5.003421 -0.536091 42.103580 0.50897022E+03 0.12063124E+05 9.634227 6.946232 0.367285 2.165534 0.997913 27.407184 71.420080 0.726944 0.355498 -1.142338 -0.001848 0.056382 -0.069116 0.089215 0.002287 0.008093 -0.035713 0.039088 0.019376 -0.047394 0.015052 0.032342 11.970880 7.224348 -1.897423 4.686458 9.996720 -4.724542 18.691573 0.058592 42 O 5.628827 4.123700 7.083888 -0.536113 42.111441 0.50908160E+03 0.12066540E+05 9.635733 6.947248 0.369225 2.165981 0.997890 27.409502 71.430660 0.726844 0.355524 -1.142306 -0.002238 -0.056304 0.069281 0.089303 -0.001958 -0.008921 -0.035527 0.039091 0.019889 -0.047269 0.014424 0.032845 11.972831 7.225400 1.897858 -4.687286 9.998161 -4.725802 18.694931 0.058745 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 16.632297 The total net atomic charge of the unit cell is 0.000004 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= 83874 The rms potential error without charges in kcal/mol is= 5.28120 The rms potential error with partial charges in kcal/mol is= 1.04168 The RRMSE value at monopole order= 0.19724 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.02330 The RRMSE value at monopole order with cloud penetration is= 0.19376 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73466 The RRMSE value at dipole order= 0.13911 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72022 The RRMSE value at dipole order with cloud penetration= 0.13637 ****************************************************** 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.