76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.332900 0.000000 0.000000 }, { 0.000000 14.372000 0.000000 }, { -0.274056 0.000000 18.067922 }] Mn 1.766981 8.122336 14.384234 1.067326 Mn 5.241623 2.802253 17.080510 1.010007 Mn 1.488385 0.936336 12.717649 1.067333 Mn 5.346643 9.988253 10.021373 1.010439 Mn 5.291863 6.249664 3.683688 1.066973 Mn 1.817221 11.569747 0.987412 1.010480 Mn 5.570459 13.435664 5.350273 1.067127 Mn 1.712201 4.383747 8.046549 1.010105 Mo 5.362763 4.863916 12.042993 0.485830 Mo 5.225503 12.049916 15.058890 0.485843 Mo 1.696078 9.508084 6.025110 0.485936 Mo 1.833341 2.322084 3.009032 0.485845 C 6.869421 6.096459 12.958856 0.053459 C 5.721902 4.134250 14.065516 0.087036 C 3.942492 5.935923 13.273238 0.035146 C 3.823482 3.366354 12.417360 0.078760 C 6.500046 3.048157 11.833586 0.037097 C 4.190122 4.542414 10.242163 0.027962 C 6.887414 5.027757 10.515711 0.081472 C 5.096982 6.848977 11.175190 0.076584 C 3.718845 13.282459 14.143027 0.053431 C 4.866364 11.320250 13.036367 0.087107 C 6.645774 13.121923 13.828645 0.035130 C 6.764784 10.552354 14.684523 0.078739 C 4.088220 10.234157 15.268297 0.037065 C 6.398144 11.728414 16.859720 0.028027 C 3.700852 12.213757 16.586172 0.081533 C 5.491284 14.034977 15.926693 0.076489 C 0.189423 8.275541 5.109066 0.053393 C 1.336942 10.237750 4.002406 0.087212 C 3.116352 8.436077 4.794684 0.035037 C 3.235362 11.005646 5.650562 0.078718 C 0.558798 11.323843 6.234336 0.037016 C 2.868722 9.829586 7.825759 0.028015 C 0.171430 9.344243 7.552211 0.081523 C 1.961862 7.523023 6.892732 0.076484 C 3.339999 1.089541 3.924895 0.053418 C 2.192480 3.051750 5.031555 0.087083 C 0.413070 1.250077 4.239277 0.035119 C 0.294060 3.819646 3.383399 0.078689 C 2.970624 4.137843 2.799625 0.037037 C 0.660700 2.643586 1.208202 0.027976 C 3.357992 2.158243 1.481750 0.081472 C 1.567560 0.337023 2.141229 0.076618 N 0.298916 6.827706 13.408928 -0.382341 N 5.878762 3.722348 15.133330 -0.386462 N 3.263609 6.518564 13.988908 -0.387009 N 3.008453 2.578337 12.585030 -0.386825 N -0.146401 2.121882 11.779020 -0.401256 N 3.554813 4.396970 9.293778 -0.373221 N 0.395236 5.047734 9.717651 -0.370722 N 5.009146 7.908337 10.729635 -0.352893 N 2.956450 14.013706 13.692955 -0.382312 N 4.709504 10.908348 11.968553 -0.386549 N -0.008243 13.704564 13.112975 -0.387033 N 0.246913 9.764337 14.516853 -0.386835 N 3.401767 9.307882 15.322863 -0.401234 N -0.299447 11.582970 17.808105 -0.373257 N 2.860130 12.233734 17.384232 -0.370749 N 5.579120 0.722337 16.372248 -0.352801 N 6.759928 7.544294 4.658994 -0.382240 N 1.180082 10.649652 2.934592 -0.386574 N 3.795235 7.853436 4.079014 -0.386919 N 4.050391 11.793663 5.482892 -0.386792 N -0.127655 12.250118 6.288902 -0.401206 N 3.504031 9.975030 8.774144 -0.373290 N 6.663608 9.324266 8.350271 -0.370774 N 2.049698 6.463663 7.338287 -0.352824 N 4.102394 0.358294 4.374967 -0.382340 N 2.349340 3.463652 6.099369 -0.386554 N 7.067087 0.667436 4.954947 -0.387043 N 6.811931 4.607663 3.551069 -0.386797 N 3.657077 5.064118 2.745059 -0.401227 N 0.025391 2.789030 0.259817 -0.373287 N 4.198714 2.138266 0.683690 -0.370765 N 1.479724 13.649663 1.695674 -0.352962 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 1.766981 8.122336 14.384234 1.067326 174.870257 0.32978027E+04 0.11986258E+06 24.092738 18.004027 0.443120 1.937983 0.999776 51.548776 146.172048 0.457195 0.368592 -1.177766 0.004481 0.003427 0.003785 0.006793 0.068138 -0.166980 -0.210342 -0.045874 0.883951 -0.224031 -0.211661 0.435692 29.400014 35.631306 -0.338927 2.527472 35.298232 9.498860 17.270504 4.801172 2 Mn 5.241623 2.802253 17.080510 1.010007 172.862620 0.37876078E+04 0.14270071E+06 23.999761 19.357363 0.363902 1.890774 0.999873 54.284046 157.388049 0.438214 0.370987 -1.174326 -0.050875 0.058115 -0.008050 0.077656 -0.059877 0.063745 0.057831 -0.033417 -0.215699 -0.137938 0.039317 0.098621 27.922243 21.867601 1.488796 -3.134272 22.127386 -4.670141 39.771743 4.799385 3 Mn 1.488385 0.936336 12.717649 1.067333 174.866224 0.32977105E+04 0.11985838E+06 24.092423 18.003802 0.443108 1.937986 0.999776 51.548080 146.169553 0.457197 0.368593 -1.177765 -0.004490 0.003433 -0.003757 0.006787 -0.068132 -0.166983 0.210334 -0.045862 0.884042 -0.224038 -0.211669 0.435708 29.399661 35.630746 0.339126 2.527319 35.298011 -9.498749 17.270225 4.801139 4 Mn 5.346643 9.988253 10.021373 1.010439 172.835901 0.37867491E+04 0.14265957E+06 23.996752 19.354618 0.364329 1.890918 0.999873 54.280850 157.371397 0.438266 0.370966 -1.174349 0.050826 0.058041 0.008071 0.077571 0.059844 0.063723 -0.057775 -0.033377 -0.215558 -0.137853 0.039298 0.098555 27.919051 21.865269 -1.488748 -3.134200 22.124874 4.669705 39.767009 4.799426 5 Mn 5.291863 6.249664 3.683688 1.066973 174.929825 0.32991315E+04 0.11992421E+06 24.099093 18.008528 0.442432 1.937741 0.999776 51.554254 146.200735 0.457100 0.368628 -1.177725 -0.004497 -0.003466 -0.003724 0.006790 0.068132 -0.166938 -0.210220 -0.045845 0.883551 -0.223946 -0.211553 0.435499 29.407997 35.640866 -0.338993 2.528057 35.308144 9.501865 17.274981 4.800649 6 Mn 1.817221 11.569747 0.987412 1.010480 172.804057 0.37860252E+04 0.14262491E+06 23.993603 19.352579 0.364458 1.890984 0.999873 54.277088 157.354378 0.438297 0.370959 -1.174359 0.050901 -0.058078 0.008100 0.077650 -0.059871 0.063779 0.057804 -0.033186 -0.215859 -0.137960 0.039365 0.098595 27.914882 21.861908 1.488395 -3.133503 22.122357 -4.668529 39.760380 4.799073 7 Mn 5.570459 13.435664 5.350273 1.067127 174.911723 0.32986606E+04 0.11990231E+06 24.097013 18.006834 0.442699 1.937831 0.999776 51.552696 146.191399 0.457139 0.368611 -1.177743 0.004488 -0.003421 0.003763 0.006783 -0.068136 -0.166967 0.210301 -0.045875 0.883751 -0.224000 -0.211614 0.435614 29.405691 35.638147 0.338760 2.527968 35.305397 -9.501178 17.273530 4.800880 8 Mn 1.712201 4.383747 8.046549 1.010105 172.849634 0.37872610E+04 0.14268421E+06 23.998505 19.356410 0.363989 1.890811 0.999873 54.282191 157.380148 0.438228 0.370984 -1.174330 -0.050898 -0.058068 -0.008103 0.077641 0.059852 0.063769 -0.057821 -0.033127 -0.215743 -0.137937 0.039387 0.098550 27.920639 21.866382 -1.488765 -3.134202 22.126592 4.669982 39.768944 4.799355 9 Mo 5.362763 4.863916 12.042993 0.485830 209.708154 0.28496330E+04 0.10005680E+06 28.691227 18.269955 3.196586 2.494115 0.996063 103.254889 289.639291 0.397129 0.439256 -1.125016 -0.010562 0.004667 -0.003044 0.011942 0.073168 -0.073803 -0.103494 -0.177275 0.198850 -0.155552 -0.042706 0.198258 37.260655 36.715956 1.490520 -1.637605 38.035532 -4.876118 37.030477 0.045902 10 Mo 5.225503 12.049916 15.058890 0.485843 209.709520 0.28496866E+04 0.10005891E+06 28.691065 18.269939 3.196643 2.494134 0.996064 103.254885 289.637318 0.397136 0.439247 -1.125024 0.010563 0.004680 0.003019 0.011941 -0.073171 -0.073806 0.103506 -0.177311 0.198775 -0.155558 -0.042714 0.198272 37.260374 36.715510 -1.490395 -1.637679 38.035041 4.876144 37.030573 0.045845 11 Mo 1.696078 9.508084 6.025110 0.485936 209.692265 0.28493328E+04 0.10004302E+06 28.689335 18.268609 3.196010 2.494016 0.996058 103.248302 289.610429 0.397158 0.439237 -1.125034 0.010620 -0.004693 0.003012 0.011995 0.073125 -0.073711 -0.103540 -0.177431 0.197950 -0.155428 -0.042778 0.198206 37.258478 36.715149 1.490016 -1.637567 38.032336 -4.875087 37.027949 0.045963 12 Mo 1.833341 2.322084 3.009032 0.485845 209.708584 0.28496173E+04 0.10005605E+06 28.691249 18.269876 3.196630 2.494131 0.996063 103.254099 289.636260 0.397131 0.439254 -1.125017 -0.010556 -0.004640 -0.003010 0.011917 -0.073166 -0.073800 0.103481 -0.177250 0.198738 -0.155524 -0.042708 0.198232 37.260882 36.716468 -1.490333 -1.637643 38.035601 4.875721 37.030577 0.046009 13 C 6.869421 6.096459 12.958856 0.053459 40.486193 0.52669263E+03 0.12893074E+05 10.210435 7.830124 0.538944 2.121991 0.999960 29.456598 84.304341 0.573186 0.436527 -1.059706 0.032673 0.028726 0.017188 0.046777 -0.115003 -0.081483 -0.087546 0.001331 0.199848 -0.201596 0.081370 0.120226 11.662404 13.604544 5.842709 3.345053 12.393435 2.664046 8.989232 0.021562 14 C 5.721902 4.134250 14.065516 0.087036 41.307747 0.53768801E+03 0.13256440E+05 10.489230 7.999487 0.277650 2.046621 0.999780 29.362842 84.879705 0.556653 0.446298 -1.051787 0.020066 -0.007777 0.028215 0.035485 0.011244 -0.015579 0.095522 0.017988 -0.483666 -0.196585 0.089095 0.107491 12.247363 7.562008 -0.491172 1.196269 10.518587 -5.913999 18.661493 0.022943 15 C 3.942492 5.935923 13.273238 0.035146 40.186700 0.54230152E+03 0.13381943E+05 10.183961 7.956517 0.548966 2.118901 0.999913 29.942148 86.237611 0.567011 0.437760 -1.058208 -0.024189 0.019535 0.034178 0.046205 0.092880 0.095854 -0.106864 -0.046079 -0.060394 -0.198771 0.078482 0.120290 11.464367 12.802579 -4.737842 -4.321485 11.559636 3.172061 10.030886 0.022758 16 C 3.823482 3.366354 12.417360 0.078760 40.746663 0.52687940E+03 0.12921452E+05 10.362018 7.908542 0.335332 2.064560 0.999903 29.279714 84.357745 0.561039 0.445157 -1.052683 -0.027508 -0.022765 0.003753 0.035903 -0.136070 0.036212 0.028750 0.000106 0.285391 -0.191011 0.086776 0.104236 11.941414 14.216909 6.764037 -1.319748 13.826285 -2.063513 7.781047 0.018901 17 C 6.500046 3.048157 11.833586 0.037097 40.939046 0.55193951E+03 0.13690330E+05 10.322102 8.029985 0.452728 2.084585 0.999925 30.271944 87.631182 0.563656 0.438096 -1.057198 0.019727 -0.044185 -0.015642 0.050855 0.146396 -0.021004 -0.020776 0.066539 0.315138 -0.202683 0.071730 0.130953 11.705743 12.036142 -6.139946 -0.113295 15.599892 -1.209638 7.481195 0.024706 18 C 4.190122 4.542414 10.242163 0.027962 42.114923 0.55295184E+03 0.13709506E+05 10.464973 8.013078 0.450618 2.081643 0.999912 30.313096 87.476406 0.567321 0.435454 -1.059741 -0.023950 0.003173 -0.040968 0.047561 -0.001291 -0.135910 -0.054509 -0.096847 -0.284867 -0.198752 0.068965 0.129787 11.980998 12.530156 0.998329 6.720133 7.221051 0.323926 16.191787 0.024677 19 C 6.887414 5.027757 10.515711 0.081472 41.144200 0.53589090E+03 0.13189531E+05 10.407463 7.953502 0.346432 2.066123 0.999875 29.335481 84.486163 0.562188 0.442661 -1.054864 0.033988 0.019427 -0.013755 0.041494 -0.001266 0.139418 -0.009626 -0.156207 -0.196294 -0.195312 0.082406 0.112907 11.994337 14.353898 0.020608 -7.002852 7.552436 -0.654226 14.076679 0.022485 20 C 5.096982 6.848977 11.175190 0.076584 38.815091 0.52216356E+03 0.12758678E+05 9.973000 7.833727 0.407455 2.089717 0.999900 29.034929 83.106953 0.568782 0.440719 -1.056843 -0.010501 0.021594 -0.016546 0.029161 0.008898 -0.001311 0.098647 0.234483 0.199508 -0.188916 0.084080 0.104836 11.157054 7.192117 -1.014948 0.412141 16.981709 -4.622327 9.297337 0.023081 21 C 3.718845 13.282459 14.143027 0.053431 40.485273 0.52667955E+03 0.12892652E+05 10.210251 7.830007 0.539008 2.122016 0.999960 29.456147 84.302273 0.573193 0.436525 -1.059709 -0.032660 0.028734 -0.017173 0.046768 0.114999 -0.081492 0.087553 0.001316 0.199797 -0.201596 0.081374 0.120223 11.662175 13.604271 -5.842598 3.344923 12.393225 -2.663945 8.989030 0.021573 22 C 4.866364 11.320250 13.036367 0.087107 41.306914 0.53767194E+03 0.13255997E+05 10.489237 7.999468 0.277511 2.046588 0.999780 29.362515 84.879713 0.556641 0.446309 -1.051777 -0.020073 -0.007783 -0.028218 0.035493 -0.011240 -0.015573 -0.095522 0.017978 -0.483682 -0.196588 0.089093 0.107495 12.247391 7.562031 0.491195 1.196294 10.518622 5.914028 18.661520 0.022918 23 C 6.645774 13.121923 13.828645 0.035130 40.186269 0.54229380E+03 0.13381724E+05 10.183956 7.956507 0.548920 2.118893 0.999913 29.941939 86.237316 0.567005 0.437766 -1.058203 0.024184 0.019549 -0.034155 0.046191 -0.092874 0.095868 0.106859 -0.046081 -0.060443 -0.198776 0.078493 0.120282 11.464367 12.802525 4.737890 -4.321434 11.559730 -3.172088 10.030847 0.022776 24 C 6.764784 10.552354 14.684523 0.078739 40.746715 0.52688049E+03 0.12921487E+05 10.362019 7.908547 0.335373 2.064572 0.999903 29.279797 84.358042 0.561039 0.445156 -1.052683 0.027500 -0.022763 -0.003754 0.035895 0.136072 0.036217 -0.028760 0.000100 0.285336 -0.191009 0.086787 0.104221 11.941396 14.216874 -6.764002 -1.319713 13.826255 2.063482 7.781059 0.018912 25 C 4.088220 10.234157 15.268297 0.037065 40.939094 0.55194165E+03 0.13690377E+05 10.322056 8.029965 0.452797 2.084603 0.999925 30.272006 87.630945 0.563662 0.438092 -1.057202 -0.019715 -0.044188 0.015629 0.050848 -0.146400 -0.021000 0.020761 0.066536 0.315107 -0.202682 0.071743 0.130939 11.705671 12.036121 6.139904 -0.113329 15.599696 1.209580 7.481196 0.024727 26 C 6.398144 11.728414 16.859720 0.028027 42.112232 0.55290939E+03 0.13708188E+05 10.464565 8.012795 0.450613 2.081658 0.999912 30.311859 87.471940 0.567329 0.435457 -1.059740 0.023970 0.003182 0.040990 0.047591 0.001297 -0.135922 0.054520 -0.096883 -0.284888 -0.198776 0.068973 0.129803 11.980524 12.529525 -0.998229 6.719789 7.220767 -0.323865 16.191280 0.024730 27 C 3.700852 12.213757 16.586172 0.081533 41.141591 0.53585074E+03 0.13188291E+05 10.407060 7.953229 0.346406 2.066130 0.999875 29.334294 84.481860 0.562195 0.442664 -1.054863 -0.034012 0.019464 0.013762 0.041534 0.001252 0.139426 0.009645 -0.156233 -0.196329 -0.195330 0.082405 0.112926 11.993858 14.353251 -0.020665 -7.002537 7.552131 0.654249 14.076193 0.022529 28 C 5.491284 14.034977 15.926693 0.076489 38.814299 0.52215308E+03 0.12758298E+05 9.972719 7.833547 0.407694 2.089793 0.999900 29.034558 83.104217 0.568802 0.440707 -1.056855 0.010497 0.021576 0.016524 0.029134 -0.008904 -0.001310 -0.098637 0.234493 0.199494 -0.188912 0.084087 0.104825 11.156708 7.191889 1.014898 0.412118 16.981130 4.622193 9.297104 0.023132 29 C 0.189423 8.275541 5.109066 0.053393 40.486876 0.52671006E+03 0.12893557E+05 10.210443 7.830168 0.539260 2.122080 0.999960 29.456909 84.304344 0.573196 0.436518 -1.059716 -0.032620 -0.028728 -0.017162 0.046732 -0.114980 -0.081467 -0.087506 0.001349 0.199740 -0.201538 0.081368 0.120171 11.662424 13.604402 5.842549 3.345246 12.393329 2.664257 8.989540 0.021586 30 C 1.336942 10.237750 4.002406 0.087212 41.303337 0.53763883E+03 0.13254996E+05 10.488897 7.999422 0.277147 2.046505 0.999779 29.360801 84.874573 0.556621 0.446332 -1.051762 -0.020052 0.007791 -0.028242 0.035502 0.011230 -0.015495 0.095490 0.017950 -0.483556 -0.196522 0.089040 0.107481 12.246832 7.561920 -0.491108 1.196129 10.518172 -5.913377 18.660403 0.022977 31 C 3.116352 8.436077 4.794684 0.035037 40.190407 0.54236854E+03 0.13383997E+05 10.184551 7.956974 0.548936 2.118881 0.999913 29.943873 86.243592 0.566999 0.437757 -1.058211 0.024144 -0.019550 -0.034158 0.046172 0.092855 0.095891 -0.106859 -0.046083 -0.060682 -0.198788 0.078505 0.120283 11.465082 12.803177 -4.738060 -4.321831 11.560372 3.172385 10.031697 0.022792 32 C 3.235362 11.005646 5.650562 0.078718 40.748634 0.52691042E+03 0.12922404E+05 10.362352 7.908774 0.335391 2.064570 0.999903 29.280535 84.360748 0.561031 0.445157 -1.052683 0.027505 0.022761 -0.003756 0.035898 -0.136048 0.036222 0.028751 0.000097 0.285278 -0.190975 0.086766 0.104209 11.941862 14.217399 6.764231 -1.320082 13.826717 -2.063875 7.781468 0.018920 33 C 0.558798 11.323843 6.234336 0.037016 40.943731 0.55200718E+03 0.13692432E+05 10.322809 8.030417 0.452830 2.084586 0.999926 30.274047 87.638700 0.563647 0.438089 -1.057202 -0.019736 0.044181 0.015591 0.050838 0.146405 -0.021028 -0.020796 0.066517 0.315013 -0.202669 0.071696 0.130974 11.706688 12.037137 -6.140598 -0.113007 15.601231 -1.210198 7.481697 0.024725 34 C 2.868722 9.829586 7.825759 0.028015 42.118868 0.55299290E+03 0.13710842E+05 10.465670 8.013413 0.450385 2.081553 0.999912 30.314668 87.483280 0.567303 0.435459 -1.059734 0.024009 -0.003207 0.040990 0.047612 -0.001252 -0.135925 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-0.006663 0.202300 -0.154083 0.067007 0.087075 11.407025 13.705352 6.989602 -1.470226 13.911076 -2.217149 6.604646 0.022928 65 N -0.127655 12.250118 6.288902 -0.401206 41.602019 0.57434378E+03 0.14204903E+05 9.900838 7.783158 0.289823 2.074056 0.998814 30.726524 85.170520 0.626136 0.395522 -1.098581 0.054409 -0.031516 0.013548 0.064320 0.117247 -0.005658 -0.034497 0.068822 0.206712 -0.159246 0.053270 0.105976 11.185312 11.938322 -6.180719 1.148805 14.704748 -1.804142 6.912868 0.021413 66 N 3.504031 9.975030 8.774144 -0.373290 42.439149 0.57075354E+03 0.14105584E+05 10.062077 7.802438 0.168769 2.045384 0.997781 30.372446 84.383904 0.619613 0.399985 -1.094604 -0.038130 -0.029999 -0.026798 0.055425 -0.006875 -0.101643 -0.043001 -0.074334 -0.222704 -0.152168 0.056697 0.095471 11.462063 12.469611 0.334553 7.007867 6.433440 0.381044 15.483136 0.028308 67 N 6.663608 9.324266 8.350271 -0.370774 41.930152 0.55566914E+03 0.13581949E+05 9.866819 7.590036 0.503519 2.157179 0.999121 29.641592 80.744722 0.644551 0.388779 -1.107212 -0.000435 -0.043634 -0.048239 0.065047 0.000551 0.101934 -0.011596 -0.109375 -0.129251 -0.140525 0.060383 0.080142 11.360921 13.579212 -0.109495 -7.356795 6.355595 -0.219576 14.147957 0.010610 68 N 2.049698 6.463663 7.338287 -0.352824 39.703424 0.55116362E+03 0.13456730E+05 9.526650 7.603052 0.399236 2.130840 0.998734 29.388888 80.250809 0.637853 0.393302 -1.103006 0.021807 0.036895 0.006231 0.043309 0.008499 -0.005675 0.080194 0.181767 0.166499 -0.150404 0.063395 0.087010 10.524824 6.291961 -0.537584 0.223513 16.481739 -4.780246 8.800771 0.029618 69 N 4.102394 0.358294 4.374967 -0.382340 42.901767 0.55741746E+03 0.13644756E+05 10.020378 7.613324 0.410784 2.121900 0.999254 29.871358 81.613448 0.641684 0.389941 -1.105626 -0.027930 0.029827 -0.027994 0.049532 0.093377 -0.063340 0.061563 -0.004909 0.125247 -0.154117 0.072534 0.081583 11.522722 13.829332 -6.131632 3.807813 12.572196 -3.629341 8.166639 0.023864 70 N 2.349340 3.463652 6.099369 -0.386554 43.084581 0.55845250E+03 0.13689170E+05 10.103654 7.629110 0.451212 2.133540 0.998831 30.114186 82.585004 0.639326 0.390834 -1.103966 0.037883 -0.003970 -0.042319 0.056936 -0.016488 -0.017968 -0.062913 0.002338 -0.343861 -0.137817 0.056163 0.081654 11.953319 6.565480 0.150084 0.464917 9.904888 6.600753 19.389589 0.009556 71 N 7.067087 0.667436 4.954947 -0.387043 40.983659 0.56139508E+03 0.13800570E+05 9.798692 7.693170 0.318295 2.086498 0.999190 30.363588 83.807045 0.630238 0.395342 -1.099116 0.040369 0.037309 -0.015939 0.057233 -0.081579 0.084956 0.073150 -0.035644 -0.088512 -0.162903 0.064389 0.098514 11.043561 12.535655 5.252050 -3.642062 11.798582 -3.524148 8.796445 0.025433 72 N 6.811931 4.607663 3.551069 -0.386797 42.134822 0.55291700E+03 0.13504107E+05 9.894352 7.572058 0.498559 2.148980 0.999389 29.884145 81.495602 0.644913 0.388865 -1.106643 0.027946 -0.033917 -0.001323 0.043967 0.115957 0.028264 -0.015425 -0.006642 0.202285 -0.154068 0.066993 0.087075 11.406591 13.704852 -6.989345 -1.470075 13.910545 2.216943 6.604377 0.022961 73 N 3.657077 5.064118 2.745059 -0.401227 41.600016 0.57431445E+03 0.14203984E+05 9.900513 7.782948 0.289925 2.074098 0.998815 30.725692 85.167391 0.626146 0.395521 -1.098583 -0.054371 -0.031540 -0.013548 0.064301 -0.117236 -0.005658 0.034508 0.068847 0.206746 -0.159247 0.053270 0.105977 11.184885 11.937870 6.180428 1.148636 14.704144 1.803896 6.912640 0.021495 74 N 0.025391 2.789030 0.259817 -0.373287 42.433690 0.57067795E+03 0.14103221E+05 10.061180 7.801882 0.168942 2.045465 0.997782 30.370513 84.376507 0.619641 0.399981 -1.094609 0.038122 -0.029957 0.026788 0.055392 0.006868 -0.101638 0.042994 -0.074311 -0.222711 -0.152158 0.056695 0.095463 11.460925 12.468148 -0.334535 7.006901 6.432964 -0.381038 15.481665 0.028359 75 N 4.198714 2.138266 0.683690 -0.370765 41.923697 0.55557925E+03 0.13579148E+05 9.865672 7.589311 0.503706 2.157262 0.999121 29.639547 80.736285 0.644599 0.388768 -1.107225 0.000433 -0.043579 0.048220 0.064996 -0.000542 0.101940 0.011590 -0.109361 -0.129235 -0.140526 0.060389 0.080137 11.359455 13.577188 0.109528 -7.355558 6.354958 0.219490 14.146218 0.010630 76 N 1.479724 13.649663 1.695674 -0.352962 39.708553 0.55125592E+03 0.13459562E+05 9.527495 7.603702 0.399168 2.130784 0.998734 29.391244 80.259267 0.637823 0.393304 -1.103003 -0.021822 0.036931 -0.006278 0.043353 -0.008495 -0.005671 -0.080199 0.181778 0.166522 -0.150414 0.063396 0.087018 10.525784 6.292463 0.537608 0.223536 16.483167 4.780874 8.801723 0.029633 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 39.996610 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= 68225 The rms potential error without charges in kcal/mol is= 5.93353 The rms potential error with partial charges in kcal/mol is= 1.37793 The RRMSE value at monopole order= 0.23223 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.35588 The RRMSE value at monopole order with cloud penetration is= 0.22851 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.95478 The RRMSE value at dipole order= 0.16091 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.93128 The RRMSE value at dipole order with cloud penetration= 0.15695 ****************************************************** 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.