159 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.725800 0.000000 0.000000 }, { -4.719575 14.710341 0.000000 }, { -2.344163 -5.820694 15.487799 }] Mn -4.151196 7.718901 13.927093 1.090413 Mn 8.813258 1.170746 1.560706 1.090408 Mn 5.862900 0.000000 0.000000 1.185341 H -2.166170 6.820619 10.276155 0.115296 H -1.040354 6.508630 8.233314 0.129609 H 2.158844 8.490541 9.774350 0.126582 H 1.000186 8.810436 11.807898 0.112379 H 0.646678 5.797701 6.981900 0.060464 H 0.132303 7.138790 6.286498 0.078162 H 0.731072 1.601707 1.734633 0.125204 H 0.637146 3.370350 3.283413 0.122295 H 4.336749 4.535677 2.128024 0.132212 H 4.456951 2.736735 0.652036 0.112237 H 0.663888 5.361756 4.341230 0.099355 H 1.566258 4.459320 5.321608 0.085281 H 1.722900 11.390476 1.643255 0.121487 H 2.267943 9.683150 3.140926 0.129366 H -1.526433 8.303808 2.900865 0.133636 H -2.034041 9.951827 1.361378 0.112582 H 2.596548 7.622186 3.919962 0.094690 H 2.121574 8.535165 5.154340 0.098569 H 5.865984 5.695628 10.146057 0.113024 H 4.969235 5.583900 8.008741 0.114998 H 4.059138 9.505486 8.177558 0.135250 H 5.040755 9.645280 10.271508 0.119418 H 3.940590 6.031654 5.416083 0.095466 H 3.298600 5.609050 6.822375 0.080701 H 6.828232 2.069028 5.211644 0.115295 H 5.702416 2.381017 7.254485 0.129609 H 2.503218 0.399106 5.713449 0.126583 H 3.661876 0.079211 3.679901 0.112379 H 4.015384 3.091946 8.505899 0.060462 H 4.529759 1.750857 9.201301 0.078161 H 3.930990 7.287940 13.753166 0.125203 H 4.024916 5.519297 12.204386 0.122293 H 0.325313 4.353970 13.359775 0.132210 H 0.205111 6.152912 14.835763 0.112236 H 3.998174 3.527891 11.146569 0.099354 H 3.095804 4.430327 10.166191 0.085279 H 2.939162 -2.500829 13.844544 0.121484 H 2.394119 -0.793503 12.346873 0.129360 H 6.188495 0.585839 12.586934 0.133631 H 6.696103 -1.062180 14.126421 0.112576 H 2.065514 1.267461 11.567837 0.094686 H 2.540488 0.354482 10.333459 0.098566 H -1.203922 3.194019 5.341742 0.113019 H -0.307173 3.305747 7.479058 0.114995 H 0.602924 -0.615839 7.310241 0.135243 H -0.378693 -0.755633 5.216291 0.119415 H 0.721472 2.857993 10.071716 0.095461 H 1.363462 3.280597 8.665424 0.080699 H 6.994673 11.295111 2.135767 0.139025 H 6.263303 11.926252 0.859573 0.142984 H -3.892244 11.621558 0.813109 0.163706 H -2.382380 13.081432 2.326267 0.157193 H 1.556814 -0.573069 3.243145 0.141847 H -3.334533 12.567286 3.506438 0.139513 H -2.332611 -2.405464 13.352032 0.139017 H -1.601241 -3.036605 14.628226 0.142978 H 8.554306 -2.731911 14.674690 0.163707 H 7.044442 -4.191785 13.161532 0.157193 H 3.105248 9.462716 12.244654 0.141842 H 7.996595 -3.677639 11.981361 0.139512 C -1.374336 8.001037 12.517239 0.631108 C -0.693729 7.830158 11.237947 -0.066713 C -1.285228 7.159709 10.172386 -0.064502 C -0.625959 6.964965 8.956594 -0.257862 C 0.637864 7.462651 8.857472 0.278289 C 1.277891 8.153261 9.888960 -0.221567 C 0.590039 8.337951 11.092362 -0.071960 C 0.931474 6.687816 6.656656 -0.048303 C 2.692833 0.841050 0.122354 0.574550 C 2.610860 1.995269 1.067109 -0.061226 C 1.472318 2.187284 1.832207 -0.061369 C 1.410969 3.241345 2.745987 -0.242069 C 2.492195 4.091772 2.859048 0.277774 C 3.612182 3.924055 2.064524 -0.219102 C 3.679616 2.866290 1.180170 -0.078828 C 1.563881 5.263375 4.743913 -0.062169 C -0.492010 11.903596 0.356219 0.606631 C -0.195479 10.813387 1.319560 -0.071307 C 1.068080 10.745368 1.880219 -0.060148 C 1.390504 9.744945 2.784706 -0.240429 C 0.408261 8.835041 3.162609 0.281417 C -0.856999 8.922310 2.632926 -0.219483 C -1.156391 9.900053 1.722243 -0.078002 C 1.916238 7.720722 4.632401 -0.073135 C -5.619944 7.737470 11.809447 0.556318 C 5.530240 7.677120 10.435679 -0.051497 C 5.502376 6.476875 9.746472 -0.082447 C 4.951564 6.405508 8.484216 -0.255914 C 4.383653 7.501441 7.912717 0.284874 C 4.426718 8.729848 8.581789 -0.212526 C 5.003328 8.807311 9.823911 -0.080023 C 3.316899 6.315540 6.128522 -0.054707 C 1.919638 6.488315 5.543548 0.069662 C 6.036398 0.888610 2.970560 0.631107 C 5.355791 1.059489 4.249852 -0.066714 C 5.947290 1.729938 5.315413 -0.064501 C 5.288021 1.924682 6.531205 -0.257863 C 4.024198 1.426996 6.630327 0.278290 C 3.384171 0.736386 5.598839 -0.221567 C 4.072023 0.551696 4.395437 -0.071962 C 3.730588 2.201831 8.831143 -0.048302 C 1.969229 8.048597 15.365445 0.574548 C 2.051202 6.894378 14.420690 -0.061227 C 3.189744 6.702363 13.655592 -0.061372 C 3.251093 5.648302 12.741812 -0.242071 C 2.169867 4.797875 12.628751 0.277774 C 1.049880 4.965592 13.423275 -0.219102 C 0.982446 6.023357 14.307629 -0.078830 C 3.098181 3.626272 10.743886 -0.062170 C 5.154072 -3.013949 15.131580 0.606629 C 4.857541 -1.923740 14.168239 -0.071310 C 3.593982 -1.855721 13.607580 -0.060152 C 3.271558 -0.855298 12.703093 -0.240432 C 4.253801 0.054606 12.325190 0.281415 C 5.519061 -0.032663 12.854873 -0.219486 C 5.818453 -1.010406 13.765556 -0.078004 C 2.745824 1.168925 10.855398 -0.073133 C 10.282006 1.152177 3.678352 0.556319 C -0.868178 1.212527 5.052120 -0.051500 C -0.840314 2.412772 5.741327 -0.082449 C -0.289502 2.484139 7.003583 -0.255919 C 0.278409 1.388206 7.575082 0.284871 C 0.235344 0.159799 6.906010 -0.212529 C -0.341266 0.082336 5.663888 -0.080027 C 1.345163 2.574107 9.359277 -0.054706 C 2.742424 2.401332 9.944251 0.069661 C 7.091982 11.914863 1.383060 -0.397496 C -3.212310 13.255267 2.818779 -0.408932 C -2.429920 -3.025216 14.104739 -0.397503 C 7.874372 -4.365620 12.669020 -0.408940 O -0.727567 8.615296 13.411350 -0.550040 O -2.568916 7.670358 12.591581 -0.556586 O 1.369539 7.396999 7.697436 -0.180683 O -0.648231 -5.733372 15.430804 -0.484346 O 1.433083 -5.180445 14.976857 -0.585836 O 2.550707 5.148892 3.729462 -0.204870 O 0.414455 12.720240 0.086732 -0.590245 O -3.992468 6.137216 15.327655 -0.526036 O 0.615394 7.814415 4.062140 -0.205500 O -5.433740 8.856119 12.366233 -0.508286 O -5.313604 6.666121 12.399687 -0.520040 O 3.769589 7.521003 6.698163 -0.201765 O 5.389629 0.274351 2.076449 -0.550042 O 7.230978 1.219289 2.896218 -0.556583 O 3.292523 1.492648 7.790363 -0.180681 O 5.310293 14.623019 0.056995 -0.484340 O 3.228979 14.070092 0.510942 -0.585839 O 2.111355 3.740755 11.758337 -0.204868 O 4.247607 -3.830593 15.401067 -0.590248 O 8.654530 2.752431 0.160144 -0.526035 O 4.046668 1.075232 11.425659 -0.205503 O 10.095802 0.033528 3.121566 -0.508298 O 9.975666 2.223526 3.088112 -0.520052 O 0.892473 1.368644 8.789636 -0.201767 N -4.364248 13.222865 1.875572 0.079789 N 9.026310 -4.333218 13.612227 0.079810 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 -4.151196 7.718901 13.927093 1.090413 149.061165 0.34514470E+04 0.12738281E+06 22.024351 18.401725 0.314198 1.894324 0.999743 52.967476 153.304517 0.451076 0.367915 -1.173687 -0.016759 -0.016854 -0.023133 0.033167 0.010642 -0.030269 -0.023533 -0.073046 -0.061693 -0.054500 -0.004479 0.058978 27.345221 29.894491 -1.513899 6.625398 17.394314 2.591476 34.746858 4.491000 2 Mn 8.813258 1.170746 1.560706 1.090408 149.059360 0.34513953E+04 0.12738057E+06 22.024316 18.401698 0.314174 1.894318 0.999743 52.966961 153.303385 0.451071 0.367919 -1.173682 0.016756 0.016852 0.023137 0.033167 0.010639 -0.030251 -0.023546 -0.073097 -0.061673 -0.054495 -0.004504 0.059000 27.345184 29.894448 -1.513895 6.625444 17.394295 2.591457 34.746809 4.490956 3 Mn 5.862900 0.000000 0.000000 1.185341 119.682667 0.22540526E+04 0.75829620E+05 20.928145 16.471666 0.161162 1.860279 0.999991 51.351969 148.478724 0.403356 0.451380 -1.099838 0.000001 0.000000 0.000000 0.000002 -0.033429 -0.032531 -0.040778 -0.052207 0.003408 -0.074228 0.017402 0.056826 26.419380 28.612023 1.780632 -2.787176 25.389459 4.121701 25.256659 -4.391313 4 H -2.166170 6.820619 10.276155 0.115296 1.162751 0.84936068E+01 0.83695065E+02 1.754353 1.648941 -0.948326 2.428236 0.998387 3.370082 9.111485 0.517785 1.200464 -0.728495 -0.039943 -0.014669 0.003060 0.042662 0.011533 0.001035 0.005945 0.016210 -0.003369 -0.015222 -0.000281 0.015503 1.796878 2.404443 0.251965 -0.201141 1.424423 0.037262 1.561768 -0.000069 5 H -1.040354 6.508630 8.233314 0.129609 1.162444 0.85330407E+01 0.83717095E+02 1.715213 1.622481 -1.075546 2.365753 0.997974 3.304860 8.756139 0.539646 1.156876 -0.739337 -0.023535 -0.015840 -0.023194 0.036643 0.016049 0.002323 0.010635 0.021863 0.009453 -0.023689 0.002782 0.020907 1.749202 1.605014 0.126828 0.099953 1.542360 0.390684 2.100233 0.000023 6 H 2.158844 8.490541 9.774350 0.126582 1.096492 0.81449572E+01 0.80928030E+02 1.791461 1.693059 -1.313912 2.252626 0.994609 3.767376 10.874803 0.467099 1.319735 -0.698214 0.028604 0.013305 -0.000171 0.031548 0.007698 0.000549 0.005396 0.001630 0.010544 -0.010515 0.001299 0.009216 1.818579 2.369545 0.292123 -0.160430 1.476621 0.056717 1.609572 0.000036 7 H 1.000186 8.810436 11.807898 0.112379 1.063554 0.77605265E+01 0.76431847E+02 1.780100 1.671355 -1.270183 2.271998 0.994340 3.792477 11.016361 0.460729 1.349826 -0.692020 0.015395 0.020589 0.029738 0.039310 0.006872 0.002244 0.007242 0.000293 0.003975 -0.009230 -0.001877 0.011107 1.841439 1.749850 0.264285 0.276629 1.655364 0.432816 2.119103 0.000302 8 H 0.646678 5.797701 6.981900 0.060464 1.218951 0.98342324E+01 0.10174832E+03 1.879943 1.819452 -1.145711 2.297181 0.994949 4.055665 11.689737 0.468972 1.262328 -0.710728 -0.004773 -0.025947 0.012638 0.029254 0.005476 0.006581 0.001313 -0.004377 0.012588 -0.009799 0.000316 0.009483 1.920748 1.525160 0.133157 -0.192841 2.373337 -0.125940 1.863747 0.000004 9 H 0.132303 7.138790 6.286498 0.078162 1.453629 0.12112532E+02 0.12999839E+03 2.013065 1.944457 -1.217890 2.275997 0.995534 3.825400 10.677470 0.487540 1.170558 -0.735539 -0.022286 0.027279 -0.009636 0.036519 -0.003523 0.001229 0.009617 -0.012152 -0.035413 -0.015567 -0.000347 0.015913 2.058157 2.065208 -0.381852 0.224046 1.866595 -0.301227 2.242666 0.000004 10 H 0.731072 1.601707 1.734633 0.125204 0.935416 0.66386973E+01 0.63341145E+02 1.685295 1.586681 -1.243818 2.300947 0.993817 3.698979 10.830989 0.451414 1.422093 -0.678085 -0.034945 -0.025792 -0.007295 0.044040 0.007609 0.000417 0.004538 0.013190 -0.011337 -0.010565 -0.001729 0.012294 1.753872 2.003444 0.414063 0.065649 1.752433 0.138459 1.505739 -0.000148 11 H 0.637146 3.370350 3.283413 0.122295 1.160324 0.87426592E+01 0.88389176E+02 1.852724 1.746835 -1.540965 2.143217 0.991656 3.899872 11.343246 0.462870 1.308854 -0.699892 -0.030665 0.002439 0.014340 0.033940 0.001213 -0.007700 0.008629 0.004592 -0.013278 -0.013794 0.003363 0.010431 1.907783 2.106540 0.003765 -0.449528 1.672557 0.258342 1.944251 -0.000202 12 H 4.336749 4.535677 2.128024 0.132212 1.177367 0.88588128E+01 0.87701486E+02 1.742777 1.667621 -0.900535 2.458437 0.998910 3.221971 8.565685 0.525562 1.177201 -0.736373 0.029799 0.020430 -0.001190 0.036149 0.008503 -0.008735 0.008747 0.010535 -0.027646 -0.019544 0.004287 0.015257 1.754522 1.919547 0.382412 -0.068570 1.833730 0.105502 1.510288 -0.000015 13 H 4.456951 2.736735 0.652036 0.112237 1.049355 0.72650838E+01 0.70678781E+02 1.789222 1.632949 -1.312713 2.248672 0.993511 3.879614 11.355522 0.457427 1.376372 -0.685766 0.033295 -0.004157 -0.019147 0.038632 0.009044 -0.002750 0.006037 0.008010 -0.005041 -0.012901 0.002075 0.010826 1.914151 2.310220 -0.138311 -0.642294 1.524403 0.141461 1.907829 0.000171 14 H 0.663888 5.361756 4.341230 0.099355 1.320638 0.11017570E+02 0.11662159E+03 1.966885 1.920084 -1.115701 2.337029 0.995230 3.762942 10.771742 0.461134 1.254833 -0.715781 -0.033593 0.005591 -0.019834 0.039410 0.001433 0.001470 0.003891 0.030557 0.027667 -0.020449 0.008510 0.011939 2.003914 2.146982 -0.110617 0.313072 1.972089 0.086274 1.892672 0.000041 15 H 1.566258 4.459320 5.321608 0.085281 1.134383 0.91062776E+01 0.93087391E+02 1.845568 1.797627 -1.224355 2.281469 0.993612 3.980052 11.672984 0.450263 1.330729 -0.696404 0.006273 -0.028528 0.017882 0.034249 -0.008618 -0.000450 -0.003655 -0.000844 -0.004073 -0.009046 -0.000771 0.009817 1.876619 1.457304 0.020519 -0.002432 2.248755 -0.275380 1.923797 0.000034 16 H 1.722900 11.390476 1.643255 0.121487 1.065917 0.75078415E+01 0.72308442E+02 1.704214 1.585416 -0.949925 2.433704 0.998059 3.381259 9.276065 0.506558 1.255460 -0.714665 0.031830 0.030699 -0.006620 0.044715 0.010235 0.005019 -0.003956 0.013626 -0.027527 -0.014462 -0.002682 0.017145 1.781347 1.809308 0.419170 -0.230185 1.946554 -0.372863 1.588181 0.000181 17 H 2.267943 9.683150 3.140926 0.129366 1.098450 0.80362941E+01 0.77517865E+02 1.637976 1.563405 -1.015991 2.396065 0.998408 3.230915 8.433711 0.556726 1.140561 -0.743424 0.037093 0.004585 0.008961 0.038435 0.009171 0.006933 -0.010439 0.020529 -0.036004 -0.022395 0.002345 0.020050 1.659593 1.881014 -0.114678 0.300989 1.533187 -0.272595 1.564577 0.000011 18 H -1.526433 8.303808 2.900865 0.133636 1.191916 0.86940256E+01 0.85328024E+02 1.729223 1.628863 -0.911493 2.455680 0.998669 3.177605 8.303003 0.545326 1.144404 -0.744540 -0.027217 -0.022475 0.006967 0.035978 0.008488 0.005203 -0.010931 0.013129 -0.027618 -0.019869 0.004535 0.015334 1.761126 1.856935 0.373236 -0.101407 1.926358 -0.284382 1.500085 -0.000009 19 H -2.034041 9.951827 1.361378 0.112582 1.237578 0.90434129E+01 0.90582748E+02 1.831893 1.702874 -1.030875 2.386219 0.997484 3.466720 9.470764 0.508545 1.202441 -0.727700 -0.036823 -0.001573 -0.015142 0.039846 0.009960 0.006362 -0.005635 0.013587 -0.022327 -0.015990 -0.000213 0.016203 1.896892 2.410779 -0.202594 0.408502 1.661852 -0.167861 1.618045 0.000007 20 H 2.596548 7.622186 3.919962 0.094690 1.437039 0.12055430E+02 0.12932832E+03 2.010978 1.952909 -1.144307 2.316142 0.995549 3.740577 10.463633 0.481263 1.186350 -0.732537 0.025778 -0.005246 -0.026105 0.037060 0.001745 -0.000488 -0.001319 0.031684 0.018753 -0.019129 0.006269 0.012860 2.047606 1.925804 -0.184162 -0.333461 1.952829 -0.077228 2.264187 0.000030 21 H 2.121574 8.535165 5.154340 0.098569 1.403291 0.11652084E+02 0.12399863E+03 1.983165 1.924250 -1.147864 2.320609 0.994949 3.689888 10.295611 0.482995 1.191655 -0.731389 0.003518 0.031026 0.024094 0.039440 -0.002513 -0.005018 0.010300 -0.005511 -0.022023 -0.013612 -0.000022 0.013634 2.011069 1.607434 0.065691 0.217854 2.251471 0.164623 2.174303 0.000019 22 H 5.865984 5.695628 10.146057 0.113024 1.239916 0.94651420E+01 0.95642146E+02 1.821182 1.736050 -0.984132 2.408483 0.997840 3.422601 9.311174 0.507639 1.194067 -0.730888 0.016378 -0.034521 0.015719 0.041316 -0.008996 0.004632 0.000348 -0.026247 -0.011645 -0.015708 -0.002195 0.017903 1.834813 1.698614 -0.205077 0.198772 2.040590 -0.222577 1.765235 -0.000136 23 H 4.969235 5.583900 8.008741 0.114998 1.172132 0.86455053E+01 0.85887699E+02 1.776379 1.670442 -1.080532 2.352438 0.997301 3.551344 9.758014 0.509403 1.210330 -0.724318 0.009193 -0.026991 -0.015609 0.032507 -0.011085 0.006889 0.001675 -0.020343 0.020138 -0.020214 0.008120 0.012094 1.828842 1.481622 0.025897 0.143850 2.142919 0.450457 1.861985 -0.000023 24 H 4.059138 9.505486 8.177558 0.135250 1.135796 0.83165542E+01 0.80838864E+02 1.684681 1.602008 -0.848285 2.487412 0.999221 3.133737 8.187355 0.544518 1.157224 -0.741401 -0.014282 0.031472 -0.013404 0.037070 -0.007054 0.008860 0.000335 -0.024205 0.000254 -0.018169 0.003862 0.014306 1.699498 1.484505 -0.180111 0.164834 1.967403 -0.305870 1.646587 -0.000009 25 H 5.040755 9.645280 10.271508 0.119418 1.195966 0.88533621E+01 0.88102811E+02 1.787744 1.685290 -0.983308 2.416395 0.997712 3.365709 9.128729 0.511626 1.203018 -0.728494 0.003162 0.037283 0.018641 0.041804 -0.002790 0.006025 0.002624 -0.029160 -0.005562 -0.016588 0.000565 0.016024 1.820112 1.483264 0.058240 0.064387 2.129316 0.441761 1.847756 -0.000072 26 H 3.940590 6.031654 5.416083 0.095466 1.394293 0.11207979E+02 0.11785865E+03 1.963214 1.879062 -0.924477 2.417026 0.998574 3.589520 9.884384 0.493044 1.181371 -0.734597 0.026614 -0.003879 -0.028509 0.039194 0.004135 -0.011984 -0.002065 0.012907 -0.024820 -0.014092 -0.003395 0.017487 2.022049 1.902354 -0.158983 -0.324810 1.733451 0.376045 2.430342 0.000026 27 H 3.298600 5.609050 6.822375 0.080701 1.139827 0.91601952E+01 0.93655073E+02 1.843630 1.794277 -1.182428 2.296004 0.994847 3.981304 11.628223 0.454542 1.317970 -0.698991 -0.004168 -0.021513 0.024770 0.033071 0.007875 -0.000822 -0.002471 -0.009543 -0.002289 -0.008858 -0.001329 0.010187 1.884039 1.598563 -0.011722 0.194629 1.901427 -0.345626 2.152127 0.000011 28 H 6.828232 2.069028 5.211644 0.115295 1.162750 0.84936040E+01 0.83695051E+02 1.754355 1.648942 -0.948325 2.428238 0.998387 3.370081 9.111490 0.517783 1.200467 -0.728494 0.039944 0.014668 -0.003060 0.042662 0.011533 0.001035 0.005945 0.016211 -0.003369 -0.015222 -0.000281 0.015503 1.796880 2.404447 0.251966 -0.201141 1.424424 0.037262 1.561770 -0.000067 29 H 5.702416 2.381017 7.254485 0.129609 1.162448 0.85330709E+01 0.83717475E+02 1.715216 1.622485 -1.075550 2.365751 0.997974 3.304866 8.756162 0.539645 1.156877 -0.739336 0.023535 0.015840 0.023194 0.036643 0.016049 0.002323 0.010635 0.021863 0.009453 -0.023689 0.002782 0.020907 1.749206 1.605017 0.126828 0.099953 1.542363 0.390685 2.100238 0.000023 30 H 2.503218 0.399106 5.713449 0.126583 1.096488 0.81449224E+01 0.80927622E+02 1.791459 1.693057 -1.313913 2.252627 0.994609 3.767372 10.874798 0.467099 1.319738 -0.698214 -0.028604 -0.013305 0.000172 0.031548 0.007698 0.000549 0.005396 0.001629 0.010544 -0.010515 0.001299 0.009216 1.818577 2.369542 0.292122 -0.160430 1.476619 0.056717 1.609570 0.000036 31 H 3.661876 0.079211 3.679901 0.112379 1.063557 0.77605578E+01 0.76432231E+02 1.780103 1.671358 -1.270185 2.271996 0.994340 3.792486 11.016392 0.460729 1.349825 -0.692020 -0.015395 -0.020589 -0.029738 0.039310 0.006872 0.002244 0.007242 0.000293 0.003974 -0.009230 -0.001877 0.011107 1.841443 1.749853 0.264286 0.276630 1.655367 0.432818 2.119108 0.000302 32 H 4.015384 3.091946 8.505899 0.060462 1.218963 0.98343458E+01 0.10174975E+03 1.879952 1.819460 -1.145715 2.297177 0.994949 4.055686 11.689801 0.468973 1.262324 -0.710729 0.004773 0.025947 -0.012638 0.029253 0.005476 0.006581 0.001313 -0.004377 0.012589 -0.009799 0.000316 0.009483 1.920757 1.525166 0.133158 -0.192842 2.373349 -0.125940 1.863756 0.000004 33 H 4.529759 1.750857 9.201301 0.078161 1.453629 0.12112540E+02 0.12999853E+03 2.013068 1.944459 -1.217892 2.275996 0.995534 3.825403 10.677489 0.487539 1.170560 -0.735539 0.022286 -0.027279 0.009636 0.036520 -0.003523 0.001229 0.009617 -0.012153 -0.035413 -0.015567 -0.000347 0.015914 2.058160 2.065211 -0.381853 0.224046 1.866598 -0.301228 2.242670 0.000003 34 H 3.930990 7.287940 13.753166 0.125203 0.935419 0.66387326E+01 0.63341566E+02 1.685300 1.586685 -1.243821 2.300945 0.993817 3.698991 10.831031 0.451414 1.422092 -0.678085 0.034944 0.025792 0.007295 0.044040 0.007609 0.000417 0.004538 0.013190 -0.011337 -0.010565 -0.001728 0.012294 1.753877 2.003450 0.414065 0.065650 1.752438 0.138460 1.505743 -0.000148 35 H 4.024916 5.519297 12.204386 0.122293 1.160342 0.87428274E+01 0.88391277E+02 1.852739 1.746848 -1.540976 2.143209 0.991656 3.899908 11.343366 0.462870 1.308850 -0.699892 0.030664 -0.002439 -0.014340 0.033939 0.001213 -0.007700 0.008629 0.004591 -0.013278 -0.013794 0.003363 0.010430 1.907799 2.106559 0.003766 -0.449533 1.672572 0.258346 1.944267 -0.000202 36 H 0.325313 4.353970 13.359775 0.132210 1.177378 0.88589200E+01 0.87702887E+02 1.742795 1.667637 -0.900538 2.458435 0.998910 3.221985 8.565763 0.525556 1.177209 -0.736371 -0.029798 -0.020430 0.001190 0.036149 0.008503 -0.008734 0.008748 0.010535 -0.027645 -0.019544 0.004287 0.015257 1.754540 1.919569 0.382419 -0.068571 1.833750 0.105504 1.510302 -0.000018 37 H 0.205111 6.152912 14.835763 0.112236 1.049359 0.72651196E+01 0.70679213E+02 1.789226 1.632952 -1.312716 2.248670 0.993511 3.879624 11.355556 0.457427 1.376371 -0.685766 -0.033295 0.004158 0.019147 0.038632 0.009044 -0.002750 0.006037 0.008010 -0.005042 -0.012901 0.002075 0.010826 1.914155 2.310226 -0.138312 -0.642296 1.524407 0.141462 1.907834 0.000171 38 H 3.998174 3.527891 11.146569 0.099354 1.320648 0.11017675E+02 0.11662295E+03 1.966893 1.920091 -1.115708 2.337025 0.995230 3.762960 10.771800 0.461134 1.254830 -0.715781 0.033592 -0.005592 0.019834 0.039409 0.001433 0.001470 0.003891 0.030557 0.027667 -0.020449 0.008510 0.011939 2.003923 2.146991 -0.110618 0.313074 1.972097 0.086275 1.892680 0.000040 39 H 3.095804 4.430327 10.166191 0.085279 1.134388 0.91063371E+01 0.93088145E+02 1.845573 1.797633 -1.224355 2.281467 0.993612 3.980065 11.673029 0.450263 1.330728 -0.696404 -0.006273 0.028528 -0.017882 0.034248 -0.008618 -0.000450 -0.003655 -0.000844 -0.004073 -0.009046 -0.000771 0.009817 1.876625 1.457308 0.020519 -0.002432 2.248763 -0.275381 1.923803 0.000034 40 H 2.939162 -2.500829 13.844544 0.121484 1.065918 0.75078586E+01 0.72308665E+02 1.704218 1.585420 -0.949923 2.433704 0.998059 3.381266 9.276095 0.506557 1.255462 -0.714664 -0.031830 -0.030699 0.006620 0.044715 0.010235 0.005019 -0.003956 0.013626 -0.027527 -0.014462 -0.002682 0.017145 1.781352 1.809312 0.419171 -0.230186 1.946559 -0.372865 1.588185 0.000181 41 H 2.394119 -0.793503 12.346873 0.129360 1.098464 0.80364340E+01 0.77519670E+02 1.638002 1.563429 -1.016000 2.396061 0.998407 3.230941 8.433846 0.556716 1.140576 -0.743421 -0.037093 -0.004585 -0.008961 0.038435 0.009171 0.006933 -0.010439 0.020528 -0.036004 -0.022396 0.002346 0.020050 1.659620 1.881047 -0.114681 0.300997 1.533212 -0.272603 1.564602 0.000010 42 H 6.188495 0.585839 12.586934 0.133631 1.191947 0.86943143E+01 0.85331685E+02 1.729265 1.628899 -0.911509 2.455672 0.998669 3.177645 8.303186 0.545314 1.144417 -0.744537 0.027217 0.022474 -0.006967 0.035978 0.008487 0.005203 -0.010931 0.013128 -0.027618 -0.019869 0.004536 0.015334 1.761169 1.856983 0.373251 -0.101410 1.926408 -0.284394 1.500118 -0.000011 43 H 6.696103 -1.062180 14.126421 0.112576 1.237588 0.90435115E+01 0.90584099E+02 1.831915 1.702893 -1.030879 2.386219 0.997484 3.466738 9.470872 0.508537 1.202455 -0.727697 0.036823 0.001573 0.015142 0.039846 0.009960 0.006362 -0.005635 0.013587 -0.022326 -0.015990 -0.000212 0.016202 1.896916 2.410813 -0.202599 0.408511 1.661872 -0.167865 1.618064 0.000010 44 H 2.065514 1.267461 11.567837 0.094686 1.437053 0.12055594E+02 0.12933070E+03 2.011004 1.952933 -1.144309 2.316141 0.995549 3.740601 10.463771 0.481255 1.186363 -0.732534 -0.025778 0.005246 0.026105 0.037061 0.001744 -0.000488 -0.001319 0.031684 0.018753 -0.019129 0.006269 0.012860 2.047634 1.925828 -0.184167 -0.333468 1.952855 -0.077230 2.264218 0.000029 45 H 2.540488 0.354482 10.333459 0.098566 1.403297 0.11652149E+02 0.12399962E+03 1.983180 1.924263 -1.147863 2.320610 0.994949 3.689900 10.295692 0.482989 1.191665 -0.731386 -0.003519 -0.031026 -0.024094 0.039440 -0.002513 -0.005018 0.010300 -0.005511 -0.022023 -0.013612 -0.000022 0.013634 2.011085 1.607444 0.065691 0.217857 2.251489 0.164625 2.174322 0.000018 46 H -1.203922 3.194019 5.341742 0.113019 1.239921 0.94651898E+01 0.95642793E+02 1.821192 1.736059 -0.984129 2.408485 0.997840 3.422607 9.311212 0.507636 1.194073 -0.730887 -0.016379 0.034521 -0.015720 0.041316 -0.008996 0.004632 0.000348 -0.026247 -0.011642 -0.015708 -0.002194 0.017902 1.834823 1.698622 -0.205079 0.198775 2.040602 -0.222580 1.765245 -0.000135 47 H -0.307173 3.305747 7.479058 0.114995 1.172137 0.86455532E+01 0.85888322E+02 1.776387 1.670449 -1.080534 2.352436 0.997301 3.551356 9.758066 0.509401 1.210333 -0.724317 -0.009193 0.026991 0.015609 0.032507 -0.011085 0.006889 0.001675 -0.020343 0.020139 -0.020214 0.008120 0.012094 1.828850 1.481628 0.025897 0.143852 2.142929 0.450459 1.861993 -0.000023 48 H 0.602924 -0.615839 7.310241 0.135243 1.135823 0.83168131E+01 0.80842116E+02 1.684719 1.602043 -0.848299 2.487404 0.999221 3.133774 8.187524 0.544506 1.157237 -0.741398 0.014282 -0.031472 0.013405 0.037069 -0.007053 0.008860 0.000335 -0.024204 0.000255 -0.018169 0.003863 0.014306 1.699537 1.484536 -0.180117 0.164840 1.967452 -0.305881 1.646624 -0.000010 49 H -0.378693 -0.755633 5.216291 0.119415 1.195967 0.88533724E+01 0.88102953E+02 1.787747 1.685293 -0.983294 2.416401 0.997712 3.365711 9.128741 0.511624 1.203021 -0.728493 -0.003163 -0.037283 -0.018642 0.041803 -0.002790 0.006025 0.002624 -0.029159 -0.005560 -0.016589 0.000566 0.016023 1.820115 1.483266 0.058240 0.064388 2.129320 0.441763 1.847760 -0.000074 50 H 0.721472 2.857993 10.071716 0.095461 1.394308 0.11208139E+02 0.11786087E+03 1.963238 1.879084 -0.924481 2.417023 0.998574 3.589541 9.884497 0.493037 1.181381 -0.734595 -0.026614 0.003879 0.028509 0.039194 0.004135 -0.011983 -0.002065 0.012907 -0.024819 -0.014091 -0.003395 0.017487 2.022075 1.902377 -0.158986 -0.324816 1.733471 0.376053 2.430377 0.000024 51 H 1.363462 3.280597 8.665424 0.080699 1.139834 0.91602612E+01 0.93655904E+02 1.843636 1.794283 -1.182429 2.296001 0.994847 3.981317 11.628265 0.454542 1.317969 -0.698991 0.004167 0.021513 -0.024769 0.033071 0.007875 -0.000822 -0.002471 -0.009543 -0.002290 -0.008858 -0.001329 0.010187 1.884046 1.598568 -0.011722 0.194630 1.901433 -0.345628 2.152136 0.000011 52 H 6.994673 11.295111 2.135767 0.139025 1.175765 0.90777013E+01 0.89857235E+02 1.692546 1.643195 -0.958083 2.406105 0.999509 3.265340 8.505661 0.554747 1.115408 -0.751029 -0.005896 0.000800 0.013347 0.014613 0.003313 -0.000997 0.004889 0.000262 0.016758 -0.007558 -0.000277 0.007835 1.694902 1.457282 0.103009 -0.038308 1.776851 -0.392344 1.850573 0.018432 53 H 6.263303 11.926252 0.859573 0.142984 1.105367 0.77639142E+01 0.75416919E+02 1.754905 1.612138 -1.140921 2.338564 0.997986 3.414442 9.412387 0.502300 1.255321 -0.714565 -0.016002 0.007607 -0.008093 0.019480 -0.001676 -0.002606 0.001552 -0.002414 -0.017863 -0.006844 0.001205 0.005640 1.854414 2.368328 -0.009054 0.670330 1.377794 0.000408 1.817119 -0.000402 54 H -3.892244 11.621558 0.813109 0.163706 1.063812 0.79774592E+01 0.78475986E+02 1.747236 1.667255 -1.057879 2.384562 0.998584 3.454342 9.767384 0.476500 1.306685 -0.703314 0.014020 0.002883 -0.016108 0.021548 0.003139 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-0.043259 0.172966 0.004706 -0.021336 0.083585 0.006763 0.374292 -0.100749 -0.057037 0.157785 10.694037 6.753254 -0.557220 -3.404346 5.868314 4.332365 19.460544 0.000083 137 O -0.648231 -5.733372 15.430804 -0.484346 37.742226 0.60396831E+03 0.14933612E+05 8.975429 7.686421 0.144407 2.106354 0.995169 27.337642 72.654853 0.675289 0.366831 -1.133926 -0.022124 0.029125 0.013608 0.039025 0.035892 0.031202 -0.020731 -0.027802 -0.028338 -0.060989 0.017768 0.043221 10.266144 12.973461 3.052799 0.922242 9.639688 2.081625 8.185282 0.012411 138 O 1.433083 -5.180445 14.976857 -0.585836 41.857241 0.61195186E+03 0.15237157E+05 9.677966 7.700127 -0.044801 2.026683 0.995166 28.664267 77.378811 0.677033 0.363337 -1.132435 -0.040569 0.056425 0.005726 0.069731 -0.021591 -0.021980 -0.030573 0.031929 0.092583 -0.057949 0.010680 0.047268 11.846447 16.776248 -2.316138 -3.889035 8.844043 3.066777 9.919051 -0.013766 139 O 2.550707 5.148892 3.729462 -0.204870 32.382239 0.34923399E+03 0.75180024E+04 8.250058 5.732443 0.352548 2.238450 0.999192 22.554608 55.641842 0.806354 0.352853 -1.146814 -0.146065 -0.094768 0.038828 0.178392 -0.030404 -0.097992 0.098291 -0.003057 0.191337 -0.111454 -0.062276 0.173730 11.409081 6.078666 -2.218564 -3.057059 13.309004 8.809931 14.839573 0.000719 140 O 0.414455 12.720240 0.086732 -0.590245 45.284009 0.64740966E+03 0.16320632E+05 10.176645 7.943535 -0.066426 2.022816 0.994073 28.576532 77.187112 0.664766 0.365494 -1.132701 -0.008784 -0.053388 0.008081 0.054706 0.016358 -0.051275 0.054133 0.002599 0.019745 -0.082269 0.013113 0.069155 12.211175 12.887416 4.971585 -2.451430 14.926139 -3.809101 8.819972 -0.030327 141 O -3.992468 6.137216 15.327655 -0.526036 32.453073 0.48104010E+03 0.11240671E+05 8.057221 6.752984 0.396375 2.198117 0.995346 26.710933 69.099202 0.737316 0.355502 -1.142411 0.015225 -0.014261 0.017249 0.027068 -0.035080 0.021679 0.022977 0.068589 0.032810 -0.066063 0.018162 0.047901 9.249589 12.227294 -1.801742 3.199683 7.114824 -2.300507 8.406648 0.009689 142 O 0.615394 7.814415 4.062140 -0.205500 31.998150 0.33942817E+03 0.72458496E+04 8.169038 5.619446 0.423280 2.258407 0.999399 22.502133 55.050757 0.822421 0.348875 -1.151533 0.156672 0.090741 -0.019687 0.182120 -0.060619 0.110530 -0.080372 0.071993 -0.012594 -0.110447 -0.065239 0.175686 11.473955 8.534230 -4.549027 5.048836 13.002204 -8.001572 12.885431 0.000379 143 O -5.433740 8.856119 12.366233 -0.508286 30.465744 0.47936001E+03 0.11199861E+05 7.707388 6.738920 0.519403 2.211945 0.998830 27.220407 70.581823 0.737913 0.355263 -1.141762 -0.021447 -0.004323 -0.018070 0.028376 0.031334 0.013706 0.040283 0.002131 -0.093790 -0.054951 -0.008048 0.062999 8.598326 7.629396 0.607998 2.286768 8.682914 3.080383 9.482669 -0.018409 144 O -5.313604 6.666121 12.399687 -0.520040 28.837143 0.45085437E+03 0.10379350E+05 7.442390 6.532614 0.549770 2.245370 0.996379 26.663382 68.752273 0.749555 0.354951 -1.141383 -0.020919 0.015104 -0.020379 0.032879 -0.008335 -0.002663 -0.053236 0.032225 -0.037839 -0.065146 0.022252 0.042894 8.204441 8.550919 -0.230268 2.884993 7.204749 -1.211453 8.857656 -0.000792 145 O 3.769589 7.521003 6.698163 -0.201765 27.589513 0.31861456E+03 0.67186194E+04 7.353706 5.469630 0.226893 2.188771 0.999208 22.602843 55.600816 0.824917 0.352113 -1.144801 -0.002941 -0.169486 0.051089 0.177043 0.050633 0.104926 0.095441 -0.065924 0.150041 -0.122497 -0.058713 0.181210 9.168097 7.657974 1.986786 5.226125 6.528718 2.934531 13.317598 0.000631 146 O 5.389629 0.274351 2.076449 -0.550042 38.297993 0.57329331E+03 0.14001091E+05 9.061651 7.452092 0.186342 2.121822 0.994584 27.500513 72.798184 0.690415 0.363254 -1.135938 0.010774 0.002811 0.044435 0.045809 -0.004807 0.045921 -0.000554 -0.055200 -0.013773 -0.062149 0.027484 0.034664 10.523689 8.459464 0.856892 0.939269 7.668374 3.959661 15.443231 -0.000196 147 O 7.230978 1.219289 2.896218 -0.556583 40.210030 0.53194219E+03 0.12763074E+05 9.342200 7.134388 0.201713 2.120039 0.996939 27.441635 72.237070 0.711435 0.358823 -1.138291 -0.031234 -0.020630 0.015167 0.040389 -0.008225 0.000987 -0.040268 -0.011282 -0.184112 -0.075863 0.022753 0.053110 11.509687 19.877046 1.188507 -4.543991 5.471270 0.166278 9.180745 0.044674 148 O 3.292523 1.492648 7.790363 -0.180681 30.758116 0.33776686E+03 0.72473643E+04 8.050220 5.721872 0.151281 2.178756 0.998427 22.456020 56.231564 0.785331 0.363488 -1.132575 0.138822 0.093669 0.043260 0.172965 0.004706 -0.021336 0.083585 0.006762 0.374292 -0.100748 -0.057037 0.157785 10.694033 6.753252 -0.557219 -3.404344 5.868311 4.332362 19.460535 0.000083 149 O 5.310293 14.623019 0.056995 -0.484340 37.741819 0.60396004E+03 0.14933356E+05 8.975370 7.686372 0.144418 2.106361 0.995169 27.337456 72.654226 0.675291 0.366831 -1.133926 0.022124 -0.029125 -0.013612 0.039026 0.035895 0.031195 -0.020728 -0.027802 -0.028330 -0.060984 0.017762 0.043222 10.266074 12.973371 3.052779 0.922241 9.639623 2.081609 8.185227 0.012405 150 O 3.228979 14.070092 0.510942 -0.585839 41.857227 0.61195135E+03 0.15237147E+05 9.677987 7.700142 -0.044818 2.026678 0.995166 28.664201 77.378745 0.677029 0.363339 -1.132434 0.040568 -0.056423 -0.005727 0.069729 -0.021590 -0.021978 -0.030570 0.031927 0.092582 -0.057944 0.010679 0.047265 11.846476 16.776285 -2.316148 -3.889043 8.844067 3.066791 9.919078 -0.013757 151 O 2.111355 3.740755 11.758337 -0.204868 32.382201 0.34923351E+03 0.75179899E+04 8.250055 5.732442 0.352549 2.238452 0.999192 22.554580 55.641775 0.806354 0.352854 -1.146813 0.146064 0.094767 -0.038829 0.178390 -0.030404 -0.097992 0.098291 -0.003057 0.191336 -0.111454 -0.062275 0.173729 11.409080 6.078664 -2.218563 -3.057056 13.309009 8.809932 14.839566 0.000718 152 O 4.247607 -3.830593 15.401067 -0.590248 45.284033 0.64741004E+03 0.16320642E+05 10.176646 7.943535 -0.066418 2.022818 0.994073 28.576542 77.187126 0.664766 0.365493 -1.132701 0.008785 0.053389 -0.008082 0.054707 0.016358 -0.051275 0.054132 0.002599 0.019743 -0.082268 0.013114 0.069154 12.211181 12.887410 4.971586 -2.451430 14.926153 -3.809111 8.819979 -0.030325 153 O 8.654530 2.752431 0.160144 -0.526035 32.452881 0.48103638E+03 0.11240568E+05 8.057221 6.752984 0.396366 2.198117 0.995346 26.710727 69.098733 0.737311 0.355504 -1.142408 -0.015226 0.014264 -0.017250 0.027071 -0.035075 0.021677 0.022967 0.068576 0.032811 -0.066049 0.018155 0.047895 9.249592 12.227291 -1.801746 3.199689 7.114830 -2.300514 8.406655 0.009689 154 O 4.046668 1.075232 11.425659 -0.205503 31.998345 0.33943026E+03 0.72459062E+04 8.169075 5.619466 0.423279 2.258405 0.999399 22.502180 55.050941 0.822419 0.348876 -1.151532 -0.156672 -0.090742 0.019687 0.182120 -0.060619 0.110530 -0.080373 0.071994 -0.012594 -0.110447 -0.065239 0.175686 11.474016 8.534280 -4.549060 5.048873 13.002272 -8.001621 12.885497 0.000378 155 O 10.095802 0.033528 3.121566 -0.508298 30.466035 0.47936569E+03 0.11200035E+05 7.707479 6.738994 0.519358 2.211930 0.998830 27.220389 70.582097 0.737903 0.355267 -1.141758 0.021446 0.004326 0.018077 0.028380 0.031326 0.013723 0.040267 0.002126 -0.093776 -0.054931 -0.008059 0.062990 8.598434 7.629494 0.608000 2.286808 8.683010 3.080421 9.482798 -0.018411 156 O 9.975666 2.223526 3.088112 -0.520052 28.837239 0.45085612E+03 0.10379408E+05 7.442454 6.532666 0.549750 2.245366 0.996378 26.663236 68.752149 0.749544 0.354956 -1.141378 0.020920 -0.015103 0.020382 0.032881 -0.008326 -0.002656 -0.053226 0.032217 -0.037837 -0.065133 0.022247 0.042886 8.204518 8.550999 -0.230268 2.885033 7.204810 -1.211459 8.857746 -0.000774 157 O 0.892473 1.368644 8.789636 -0.201767 27.589675 0.31861636E+03 0.67186690E+04 7.353748 5.469655 0.226894 2.188772 0.999208 22.602848 55.600932 0.824913 0.352114 -1.144799 0.002940 0.169485 -0.051089 0.177042 0.050633 0.104926 0.095441 -0.065925 0.150039 -0.122497 -0.058712 0.181210 9.168159 7.658021 1.986802 5.226170 6.528757 2.934561 13.317701 0.000630 158 N -4.364248 13.222865 1.875572 0.079789 25.980487 0.40680761E+03 0.91169043E+04 7.288890 6.508288 0.778091 2.342467 0.999782 23.034042 58.374903 0.699958 0.390459 -1.115818 0.151917 -0.257481 0.065471 0.306042 0.137229 -0.026470 0.078135 0.160293 0.267864 -0.224492 0.096672 0.127820 7.911316 8.425658 1.437660 2.762947 8.158461 2.181259 7.149828 0.634922 159 N 9.026310 -4.333218 13.612227 0.079810 25.979411 0.40678711E+03 0.91163664E+04 7.288872 6.508279 0.777951 2.342430 0.999782 23.033179 58.373222 0.699931 0.390478 -1.115800 -0.151900 0.257452 -0.065459 0.306007 0.137219 -0.026501 0.078113 0.160305 0.267894 -0.224490 0.096711 0.127779 7.911296 8.425632 1.437660 2.762935 8.158454 2.181248 7.149800 0.634803 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.123322 The total net atomic charge of the unit cell is 0.000001 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= 167409 The rms potential error without charges in kcal/mol is= 4.02975 The rms potential error with partial charges in kcal/mol is= 0.65157 The RRMSE value at monopole order= 0.16169 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65618 The RRMSE value at monopole order with cloud penetration is= 0.16283 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44310 The RRMSE value at dipole order= 0.10996 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43972 The RRMSE value at dipole order with cloud penetration= 0.10912 ****************************************************** 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.