216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.301000 0.000000 0.000000 }, { -5.650509 11.923031 0.000000 }, { 0.000000 -4.726522 19.769026 }] Co 9.116743 -1.181631 4.942257 0.723454 Co 2.184257 -3.544892 14.826770 0.723289 Co -2.825255 5.961516 0.000000 1.048273 Co 2.825245 3.598255 9.884513 1.046379 Cl 2.197358 10.268193 3.128448 -0.544596 Cl 10.429579 0.624649 4.450799 -0.551616 Cl 7.847866 -0.708423 6.756065 -0.545148 Cl 4.779072 8.935121 5.433714 -0.551416 Cl 3.453133 -3.071684 16.640578 -0.544556 Cl -4.779088 6.571860 15.318227 -0.551573 Cl -2.197375 7.904932 13.012961 -0.545105 Cl 0.871419 -1.738612 14.335312 -0.551375 H 6.284480 3.936643 16.847164 0.175684 H 6.738781 2.434383 16.866933 0.193964 H 6.107055 3.079090 18.149943 0.189570 H -3.333802 5.309359 16.910425 0.283154 H -0.864533 4.581956 17.748632 0.086131 H -1.185482 5.892233 16.946009 0.093388 H -2.090694 6.843685 18.930819 0.102245 H -1.652214 5.556266 19.717627 0.098422 H 0.600075 6.006017 19.282708 0.092780 H 0.212450 7.217324 18.365425 0.092028 H 1.177558 8.072484 0.715639 0.175922 H 0.815927 6.553191 0.577256 0.196521 H 0.159338 2.880979 19.387484 0.188955 H 0.138995 9.150454 2.320884 0.295428 H -1.051000 8.364085 4.343255 0.091875 H -2.247776 8.114403 3.342942 0.099438 H -0.995627 10.553785 3.752161 0.105103 H -2.168670 10.312611 2.716264 0.110542 H -3.657012 9.789394 4.357093 0.096835 H -2.515611 9.410294 5.375198 0.097468 H 6.347766 6.690226 3.963690 0.178013 H 6.516152 5.424894 3.052338 0.194004 H 7.735529 6.377852 3.305381 0.192224 H 5.297902 8.287281 3.008846 0.280145 H 5.076403 8.562859 0.320258 0.086260 H 4.130508 9.246646 1.369994 0.089877 H 5.858430 10.744923 1.935388 0.103969 H -4.515887 10.073488 0.863906 0.101051 H 4.377999 11.367265 0.150245 0.092493 H 5.450464 6.114425 18.909073 0.089989 H 0.633983 0.896605 12.806375 0.174804 H 1.088282 2.398865 12.786606 0.193991 H 0.456557 1.754158 11.503596 0.188594 H 2.316703 -0.476111 12.743114 0.283394 H 4.785971 0.251292 11.904907 0.086195 H 4.465024 -1.058985 12.707530 0.094238 H 3.559815 -2.010437 10.722720 0.103156 H 3.998293 -0.723018 9.935912 0.097423 H 6.250582 -1.172769 10.370831 0.093124 H 5.862959 -2.384076 11.288114 0.093867 H 6.828061 1.487286 9.168874 0.175796 H 6.466428 3.006579 9.307257 0.197989 H 5.809841 1.952269 10.266055 0.187294 H 5.789501 0.409316 7.563629 0.293717 H 4.599505 1.195685 5.541258 0.094346 H 3.402729 1.445367 6.541571 0.100381 H 4.654882 -0.994015 6.132352 0.104987 H 3.481837 -0.752841 7.168249 0.109345 H 1.993496 -0.229624 5.527420 0.096066 H 3.134896 0.149476 4.509315 0.098216 H 0.697268 2.869544 5.920823 0.177606 H 0.865652 4.134876 6.832175 0.194675 H 2.085031 3.181918 6.579132 0.191589 H -0.352593 1.272489 6.875667 0.279411 H -0.574093 0.996911 9.564255 0.084940 H 9.781014 0.313124 8.514519 0.089519 H 0.207938 -1.185153 7.949125 0.104728 H 1.134619 -0.513718 9.020607 0.101028 H 10.028507 -1.807495 9.734268 0.091765 H -0.200029 -1.281177 10.744466 0.090185 H -0.633989 3.259866 2.921862 0.175684 H -1.088290 4.762126 2.902093 0.193965 H -0.456564 4.117419 1.619083 0.189570 H 8.984293 1.887150 2.858601 0.283155 H 6.515024 2.614553 2.020394 0.086129 H 6.835973 1.304276 2.823017 0.093389 H 7.741185 0.352824 0.838207 0.102245 H 7.302705 1.640243 0.051399 0.098419 H 5.050416 1.190492 0.486318 0.092779 H 5.438041 -0.020815 1.403601 0.092029 H 4.472933 -0.875975 19.053387 0.175922 H 4.834564 0.643318 19.191770 0.196521 H 5.491153 4.315530 0.381542 0.188957 H 5.511496 -1.953945 17.448142 0.295429 H 6.701491 -1.167576 15.425771 0.091874 H 7.898267 -0.917894 16.426084 0.099438 H 6.646118 -3.357276 16.016865 0.105102 H 7.819161 -3.116102 17.052762 0.110543 H 9.307503 -2.592885 15.411933 0.096835 H 8.166102 -2.213785 14.393828 0.097469 H -0.697275 0.506283 15.805336 0.178014 H -0.865661 1.771615 16.716688 0.194005 H -2.085038 0.818657 16.463645 0.192224 H 0.352589 -1.090772 16.760180 0.280144 H 0.574088 -1.366350 19.448768 0.086263 H 1.519983 -2.050137 18.399032 0.089877 H -0.207939 -3.548414 17.833638 0.103966 H 10.166378 -2.876979 18.905120 0.101053 H 1.272492 -4.170756 19.618781 0.092492 H 0.200027 1.082084 0.859953 0.089992 H 5.016508 6.299904 6.962651 0.174805 H 4.562209 4.797644 6.982420 0.193991 H 5.193934 5.442351 8.265430 0.188593 H 3.333788 7.672620 7.025912 0.283394 H 0.864520 6.945217 7.864119 0.086194 H 1.185467 8.255494 7.061496 0.094239 H 2.090676 9.206946 9.046306 0.103157 H 1.652198 7.919527 9.833114 0.097421 H -0.600091 8.369278 9.398195 0.093124 H -0.212468 9.580585 8.480912 0.093868 H -1.177570 5.709223 10.600152 0.175796 H -0.815937 4.189930 10.461769 0.197989 H -0.159350 5.244240 9.502971 0.187296 H -0.139010 6.787193 12.205397 0.293717 H 1.050986 6.000824 14.227768 0.094345 H 2.247762 5.751142 13.227455 0.100382 H 0.995609 8.190524 13.636674 0.104986 H 2.168654 7.949350 12.600777 0.109346 H 3.656995 7.426133 14.241606 0.096066 H 2.515595 7.047033 15.259711 0.098217 H 4.953223 4.326965 13.848203 0.177606 H 4.784839 3.061633 12.936851 0.194675 H 3.565460 4.014591 13.189894 0.191589 H 6.003084 5.924020 12.893359 0.279410 H 6.224584 6.199598 10.204771 0.084944 H -4.130523 6.883385 11.254507 0.089520 H 5.442553 8.381662 11.819901 0.104725 H 4.515872 7.710227 10.748419 0.101029 H -4.378016 9.004004 10.034758 0.091764 H 5.850520 8.477686 9.024560 0.090188 C 6.667584 3.240072 17.386858 -0.621440 C -3.258084 3.663151 17.851430 0.623949 C -1.479308 5.330573 17.679440 -0.026589 C -1.434105 6.131718 18.966404 -0.212372 C -0.038432 6.725912 19.164094 -0.174493 C 0.476896 7.448708 0.512018 -0.619501 C -0.643033 7.628678 1.474769 0.629960 C -1.460096 8.655599 3.512956 -0.016568 C -1.774265 10.012998 3.550517 -0.216408 C -2.775534 10.032843 4.679328 -0.179896 C 6.783985 6.337530 3.184790 -0.624438 C 6.399751 7.147625 1.990741 0.629610 C 5.053800 9.023978 1.174280 -0.026972 C 5.866341 10.297144 1.075435 -0.204702 C 5.330673 11.252978 0.009885 -0.168025 C 1.017087 1.593176 12.266681 -0.618877 C 2.392419 1.170097 11.802109 0.624001 C 4.171197 -0.497325 11.974099 -0.027282 C 4.216402 -1.298470 10.687135 -0.213162 C 5.612076 -1.892664 10.489445 -0.176321 C 6.127399 2.111062 9.372495 -0.620127 C 5.007470 1.931092 8.409744 0.632161 C 4.190409 0.904171 6.371557 -0.021638 C 3.876242 -0.453228 6.333996 -0.213996 C 2.874974 -0.473073 5.205185 -0.180344 C 1.133487 3.222240 6.699723 -0.624256 C 0.749253 2.412145 7.893772 0.629206 C -0.596695 0.535792 8.710233 -0.024206 C 0.215848 -0.737374 8.809078 -0.206372 C -0.319819 -1.693208 9.874628 -0.167047 C -1.017093 3.956437 2.382168 -0.621440 C 8.908575 3.533358 1.917596 0.623947 C 7.129799 1.865936 2.089586 -0.026586 C 7.084596 1.064791 0.802622 -0.212375 C 5.688923 0.470597 0.604932 -0.174490 C 5.173595 -0.252199 19.257008 -0.619500 C 6.293524 -0.432169 18.294257 0.629962 C 7.110587 -1.459090 16.256070 -0.016569 C 7.424756 -2.816489 16.218509 -0.216408 C 8.426025 -2.836334 15.089698 -0.179897 C -1.133494 0.858979 16.584236 -0.624439 C -0.749260 0.048884 17.778285 0.629611 C 0.596691 -1.827469 18.594746 -0.026971 C -0.215850 -3.100635 18.693591 -0.204706 C 0.319818 0.670053 -0.009885 -0.168023 C 4.633404 5.603333 7.502345 -0.618877 C 3.258072 6.026412 7.966917 0.623999 C 1.479294 7.693834 7.794927 -0.027279 C 1.434089 8.494979 9.081891 -0.213164 C 0.038415 9.089173 9.279581 -0.176318 C -0.476908 5.085447 10.396531 -0.620126 C 0.643021 5.265417 11.359282 0.632162 C 1.460082 6.292338 13.397469 -0.021639 C 1.774249 7.649737 13.435030 -0.213996 C 2.775517 7.669582 14.563841 -0.180345 C 4.517004 3.974269 13.069303 -0.624257 C 4.901238 4.784364 11.875254 0.629207 C 6.247186 6.660717 11.058793 -0.024205 C 5.434643 7.933883 10.959948 -0.206376 C -5.330690 8.889717 9.894398 -0.167044 N -2.810565 4.830626 17.396743 -0.374929 N -0.501771 8.581627 2.386121 -0.405530 N 5.560085 8.149135 2.200293 -0.371062 N 2.839939 0.002622 12.256796 -0.375773 N 5.148734 0.978143 7.498392 -0.403930 N -0.090410 1.410635 7.684220 -0.370138 N 8.461056 2.365883 2.372283 -0.374924 N 6.152262 -1.385118 17.382905 -0.405535 N 0.090406 -0.952626 17.568733 -0.371069 N 2.810552 7.193887 7.512230 -0.375768 N 0.501757 6.218366 12.270634 -0.403935 N 5.740901 5.785874 12.084806 -0.370145 O -2.546121 2.943108 18.564104 -0.563364 O -1.678204 6.948989 1.439185 -0.572034 O 6.813368 6.919106 0.852045 -0.567841 O 3.104381 1.890140 11.089435 -0.562933 O 3.972298 2.610781 8.445328 -0.572753 O 1.162869 2.640664 9.032468 -0.567426 O 8.196612 4.253401 1.204922 -0.563362 O 7.328695 0.247520 18.329841 -0.572035 O -1.162877 0.277403 18.916981 -0.567840 O 2.546110 5.306369 8.679591 -0.562934 O 1.678193 4.585728 11.323698 -0.572754 O 4.487622 4.555845 10.736558 -0.567422 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 Co 9.116743 -1.181631 4.942257 0.723454 131.222004 0.35472299E+04 0.13238042E+06 20.155263 18.651452 0.063321 1.806088 0.999487 56.516013 166.794432 0.446277 0.367762 -1.168811 0.010853 0.000486 0.000731 0.010888 0.000891 -0.001123 -0.002718 0.013333 0.084363 -0.020928 -0.007382 0.028310 21.044383 20.912558 0.000019 -0.000957 18.328645 -0.492388 23.891948 2.701314 2 Co 2.184257 -3.544892 14.826770 0.723289 131.234145 0.35476626E+04 0.13240088E+06 20.156609 18.652681 0.063264 1.806047 0.999487 56.519411 166.808314 0.446258 0.367766 -1.168806 -0.010854 -0.000485 -0.000729 0.010889 0.000889 -0.001128 -0.002717 0.013333 0.084363 -0.020928 -0.007382 0.028310 21.045793 20.913953 0.000029 -0.000948 18.329841 -0.492440 23.893586 2.701255 3 Co -2.825255 5.961516 0.000000 1.048273 98.864448 0.17565009E+04 0.54312465E+05 17.033630 13.517193 0.862320 2.167946 0.996480 43.090268 111.172341 0.507807 0.390082 -1.166058 -0.000001 -0.000000 0.000002 0.000002 0.065623 -0.044374 0.004015 0.042134 -0.183471 -0.085525 -0.020914 0.106439 20.534182 16.654079 -0.004285 -0.280881 26.760881 2.963269 18.187586 2.872005 4 Co 2.825245 3.598255 9.884513 1.046379 98.958642 0.17587265E+04 0.54396268E+05 17.039938 13.522847 0.857617 2.166810 0.996465 43.102915 111.205400 0.507886 0.389914 -1.166231 -0.000001 0.000000 -0.000001 0.000002 -0.064247 0.044770 0.002905 0.039476 -0.188011 -0.085817 -0.019959 0.105776 20.540698 16.659476 0.002201 0.281239 26.769043 2.965185 18.193575 2.871335 5 Cl 2.197358 10.268193 3.128448 -0.544596 146.746111 0.43412042E+04 0.16880284E+06 18.656880 17.718068 1.922547 2.226724 0.999395 75.067458 219.281915 0.580875 0.271178 -1.273262 -0.036367 0.005391 -0.089532 0.096786 0.020845 0.055155 -0.004184 0.094381 0.042546 -0.063345 -0.021829 0.085174 19.400027 22.461879 1.722982 5.395607 14.869155 0.614408 20.869045 0.066010 6 Cl 10.429579 0.624649 4.450799 -0.551616 140.784399 0.42586804E+04 0.16483269E+06 18.082815 17.523176 1.897364 2.216506 0.999663 75.232707 219.395069 0.585270 0.270385 -1.273953 0.078480 0.039790 -0.036921 0.095423 0.037988 0.035033 -0.033108 -0.010647 0.020451 -0.071426 0.033856 0.037570 18.422567 17.502117 1.966728 2.316341 18.095134 -2.089704 19.670449 0.063796 7 Cl 7.847866 -0.708423 6.756065 -0.545148 146.825594 0.43442053E+04 0.16894870E+06 18.663237 17.724154 1.921596 2.226411 0.999383 75.085745 219.354172 0.580777 0.271176 -1.273264 -0.037139 -0.004593 0.090519 0.097949 -0.020918 -0.053471 -0.004859 0.094001 0.040559 -0.063034 -0.020314 0.083348 19.406483 22.469444 -1.722427 -5.399948 14.873380 0.613478 20.876626 0.066027 8 Cl 4.779072 8.935121 5.433714 -0.551416 140.819024 0.42603849E+04 0.16491705E+06 18.086379 17.527983 1.890489 2.214723 0.999671 75.235957 219.424993 0.585117 0.270425 -1.273891 0.077859 -0.038835 0.036601 0.094392 -0.039287 -0.034485 -0.033504 -0.011641 0.018957 -0.072230 0.033648 0.038582 18.424986 17.504708 -1.968626 -2.313652 18.098099 -2.089060 19.672151 0.063799 9 Cl 3.453133 -3.071684 16.640578 -0.544556 146.740219 0.43409744E+04 0.16879167E+06 18.656392 17.717606 1.922543 2.226735 0.999395 75.065772 219.275556 0.580882 0.271178 -1.273262 0.036377 -0.005382 0.089545 0.096801 0.020840 0.055183 -0.004191 0.094354 0.042532 -0.063341 -0.021850 0.085191 19.399515 22.461272 1.722932 5.395461 14.868771 0.614395 20.868503 0.066016 10 Cl -4.779088 6.571860 15.318227 -0.551573 140.778734 0.42584564E+04 0.16482187E+06 18.082345 17.522728 1.897362 2.216517 0.999663 75.231012 219.388771 0.585276 0.270385 -1.273952 -0.078489 -0.039808 0.036925 0.095439 0.037999 0.035017 -0.033113 -0.010651 0.020409 -0.071425 0.033852 0.037574 18.422080 17.501657 1.966681 2.316257 18.094678 -2.089646 19.669905 0.063802 11 Cl -2.197375 7.904932 13.012961 -0.545105 146.819220 0.43439580E+04 0.16893667E+06 18.662707 17.723656 1.921600 2.226425 0.999383 75.083948 219.347354 0.580785 0.271177 -1.273264 0.037142 0.004583 -0.090540 0.097969 -0.020907 -0.053471 -0.004844 0.094015 0.040670 -0.063038 -0.020316 0.083354 19.405927 22.468779 -1.722370 -5.399785 14.872967 0.613456 20.876035 0.066033 12 Cl 0.871419 -1.738612 14.335312 -0.551375 140.813921 0.42601840E+04 0.16490735E+06 18.085963 17.527589 1.890469 2.214729 0.999671 75.234376 219.419204 0.585123 0.270425 -1.273890 -0.077868 0.038853 -0.036600 0.094407 -0.039308 -0.034498 -0.033508 -0.011645 0.018917 -0.072256 0.033663 0.038593 18.424554 17.504294 -1.968578 -2.313573 18.097693 -2.089019 19.671675 0.063804 13 H 6.284480 3.936643 16.847164 0.175684 1.011524 0.72402144E+01 0.68988603E+02 1.634889 1.546103 -1.206306 2.323404 0.997882 3.267253 8.868180 0.519186 1.238103 -0.718325 -0.003603 0.008840 -0.005920 0.011233 0.003560 0.002010 -0.000352 0.002222 -0.010109 -0.004468 -0.001174 0.005642 1.674916 1.511735 -0.237007 0.260310 1.829710 -0.381388 1.683302 0.000562 14 H 6.738781 2.434383 16.866933 0.193964 0.863471 0.60389384E+01 0.54707257E+02 1.456480 1.401709 -0.831782 2.516784 0.999927 2.901749 7.551117 0.554160 1.220074 -0.724699 0.000431 -0.012206 -0.007225 0.014190 0.000441 -0.000629 0.006606 0.002115 -0.003574 -0.007505 0.001713 0.005792 1.482545 1.196887 -0.047552 0.002399 1.847264 0.319848 1.403482 -0.000052 15 H 6.107055 3.079090 18.149943 0.189570 0.933912 0.68082325E+01 0.64329679E+02 1.596819 1.536322 -1.143412 2.364668 0.998123 3.244595 8.971939 0.498618 1.300054 -0.704676 -0.006434 -0.002231 0.009028 0.011308 0.002142 -0.000229 0.002748 0.005679 -0.002451 -0.004918 0.000843 0.004075 1.612752 1.543968 0.071203 -0.384974 1.404784 -0.096123 1.889502 -0.000225 16 H -3.333802 5.309359 16.910425 0.283154 0.605017 0.39224731E+01 0.33151363E+02 1.311614 1.259926 -1.235448 2.368132 0.998951 2.982033 8.498965 0.477533 1.517613 -0.660323 -0.012270 0.020903 -0.013113 0.027559 0.008250 0.005325 -0.006854 0.003455 -0.037429 -0.017421 0.002753 0.014668 1.337118 1.356388 -0.141256 0.229273 1.346861 -0.231110 1.308104 0.000107 17 H -0.864533 4.581956 17.748632 0.086131 1.197507 0.95838596E+01 0.97196056E+02 1.775487 1.736640 -0.920298 2.418888 0.997910 3.596812 9.820170 0.511785 1.180078 -0.732652 0.019983 -0.022904 0.007965 0.031422 -0.006020 0.005885 0.006081 0.007857 -0.020222 -0.013686 0.002734 0.010953 1.778450 1.739512 -0.298814 0.050699 2.113384 -0.048106 1.482455 0.000060 18 H -1.185482 5.892233 16.946009 0.093388 1.186862 0.90293310E+01 0.91315536E+02 1.851083 1.751718 -0.939996 2.417411 0.997418 3.692485 10.472885 0.475240 1.274395 -0.710063 0.008650 0.025802 -0.023094 0.035692 0.007152 -0.000844 -0.002246 0.009774 0.014985 -0.011317 0.003802 0.007515 1.906633 1.646127 0.305827 -0.253234 1.930507 -0.481808 2.143266 -0.000131 19 H -2.090694 6.843685 18.930819 0.102245 1.029706 0.81064225E+01 0.80508487E+02 1.730373 1.697093 -1.073437 2.348926 0.995396 3.815258 11.036808 0.462893 1.332334 -0.696049 -0.013408 0.020875 -0.006104 0.025550 -0.002516 0.004653 0.004243 0.002805 -0.009091 -0.008426 0.002951 0.005475 1.741660 1.945748 -0.352210 0.066677 1.858700 -0.018536 1.420533 0.000135 20 H -1.652214 5.556266 19.717627 0.098422 0.970012 0.74701140E+01 0.72456295E+02 1.645070 1.615710 -0.875990 2.446292 0.996986 3.665221 10.369409 0.481866 1.310481 -0.701170 -0.001614 -0.018059 0.017798 0.025407 0.005461 0.000124 -0.004583 -0.005702 0.004401 -0.007664 -0.000234 0.007897 1.658990 1.449026 0.167874 -0.102876 1.704435 -0.346204 1.823508 -0.000029 21 H 0.600075 6.006017 19.282708 0.092780 1.107341 0.88882272E+01 0.88679578E+02 1.704465 1.691047 -0.627126 2.553741 0.999749 3.501380 9.559246 0.508827 1.206501 -0.726795 0.012587 -0.018822 0.010610 0.025005 -0.002247 0.004552 0.000974 -0.004923 -0.011621 -0.007423 0.002063 0.005359 1.696362 1.756456 -0.239727 0.129175 1.890279 -0.085379 1.442353 0.000077 22 H 0.212450 7.217324 18.365425 0.092028 1.060911 0.81716501E+01 0.80859402E+02 1.730775 1.676715 -0.885225 2.437164 0.997089 3.715265 10.531061 0.479784 1.290149 -0.705659 0.000384 0.017795 -0.019387 0.026318 0.004834 -0.000490 -0.001541 -0.005154 0.008052 -0.006835 0.001688 0.005147 1.759232 1.528064 0.268331 -0.170951 1.739451 -0.378458 2.010181 0.000128 23 H 1.177558 8.072484 0.715639 0.175922 0.938004 0.65868870E+01 0.61232911E+02 1.551978 1.472843 -1.038541 2.405416 0.998827 3.141841 8.394488 0.533504 1.234991 -0.719528 0.006973 0.007391 0.004219 0.011002 -0.001433 -0.003014 0.003676 0.000944 -0.004214 -0.004791 -0.000628 0.005419 1.589198 1.837850 0.390098 0.101263 1.630728 0.135783 1.299015 0.000267 24 H 0.815927 6.553191 0.577256 0.196521 0.859911 0.59842084E+01 0.53937030E+02 1.437890 1.384005 -0.822457 2.525066 0.999918 2.850754 7.332272 0.566142 1.200329 -0.729700 0.003200 -0.012951 0.000606 0.013355 -0.003316 -0.002374 -0.002711 -0.004614 -0.003264 -0.005915 0.000970 0.004946 1.461916 1.316952 -0.229209 -0.000654 1.902380 0.015504 1.166415 -0.000007 25 H 0.159338 2.880979 19.387484 0.188955 0.957794 0.71058508E+01 0.67753699E+02 1.617131 1.565414 -1.114959 2.379442 0.998144 3.227660 8.918237 0.496725 1.293223 -0.706752 -0.005542 0.001064 -0.010247 0.011698 -0.002025 -0.001439 -0.000620 0.001853 0.010061 -0.004134 0.000326 0.003808 1.626200 1.443045 -0.045717 0.280996 1.426853 -0.082536 2.008703 -0.000184 26 H 0.138995 9.150454 2.320884 0.295428 0.551769 0.35182796E+01 0.28954142E+02 1.238034 1.197267 -1.209329 2.396190 0.999234 2.866261 8.075947 0.487128 1.527858 -0.658840 0.016904 0.022994 -0.002794 0.028675 0.009136 -0.014846 0.005140 -0.002054 0.013142 -0.020362 0.004283 0.016079 1.259476 1.364875 0.242595 -0.050481 1.302625 0.053759 1.110928 0.001093 27 H -1.051000 8.364085 4.343255 0.091875 1.101089 0.84409057E+01 0.82774019E+02 1.678977 1.632149 -0.633225 2.561869 0.999934 3.339590 8.911062 0.527763 1.183483 -0.733500 0.016219 -0.000240 0.029573 0.033729 -0.004373 0.006052 -0.000675 -0.001101 0.012753 -0.008137 -0.000448 0.008585 1.696713 1.529575 -0.160589 0.316600 1.467162 -0.140907 2.093402 -0.000051 28 H -2.247776 8.114403 3.342942 0.099438 1.001864 0.75118443E+01 0.72896852E+02 1.676092 1.613007 -0.982290 2.400148 0.996336 3.673807 10.365682 0.485945 1.298844 -0.703369 -0.034288 -0.008832 -0.007531 0.036200 0.002839 -0.001082 -0.003721 0.017064 -0.014416 -0.009360 -0.002211 0.011571 1.705107 1.861483 0.429475 0.130119 1.787993 0.259816 1.465843 0.000053 29 H -0.995627 10.553785 3.752161 0.105103 1.030200 0.80028231E+01 0.79271464E+02 1.741450 1.694545 -1.084129 2.354081 0.994720 3.760084 10.884027 0.459556 1.345533 -0.693924 0.019115 0.009760 0.012955 0.025070 0.000692 0.001304 0.007153 -0.006365 -0.008522 -0.007287 -0.001806 0.009093 1.767228 1.875772 0.344864 0.039970 1.774492 0.237317 1.651420 0.000035 30 H -2.168670 10.312611 2.716264 0.110542 0.966741 0.73692399E+01 0.70679098E+02 1.602574 1.575171 -0.664699 2.551755 0.999718 3.410034 9.350863 0.505794 1.262594 -0.713296 -0.016863 0.002026 -0.019405 0.025788 -0.004625 0.006334 -0.000162 -0.003881 0.006141 -0.008784 0.001140 0.007644 1.615773 1.439730 -0.085647 0.213604 1.379123 -0.168210 2.028465 -0.000029 31 H -3.657012 9.789394 4.357093 0.096835 0.999680 0.75225203E+01 0.73129720E+02 1.682536 1.623307 -0.881961 2.441791 0.997234 3.691154 10.472105 0.479630 1.313618 -0.700392 -0.026387 0.003496 -0.010909 0.028766 -0.001263 0.003581 0.003251 0.008647 0.002589 -0.006937 0.000614 0.006323 1.708728 2.130300 0.225527 0.282732 1.439508 0.174946 1.556376 -0.000015 32 H -2.515611 9.410294 5.375198 0.097468 1.157896 0.94407702E+01 0.95432291E+02 1.747379 1.735438 -0.777872 2.492846 0.998999 3.502185 9.561497 0.506496 1.196305 -0.729796 0.009775 -0.010423 0.020705 0.025157 -0.004395 -0.002253 -0.002216 -0.005876 0.023511 -0.009731 0.001261 0.008469 1.747431 1.483100 -0.099098 0.101777 1.745525 -0.151654 2.013667 0.000036 33 H 6.347766 6.690226 3.963690 0.178013 0.943677 0.66432513E+01 0.61946391E+02 1.560043 1.480147 -1.139337 2.356533 0.998504 3.187132 8.554605 0.531142 1.236689 -0.718610 -0.004774 0.005006 0.008970 0.011328 -0.001947 0.001438 -0.002677 -0.001687 0.001527 -0.002460 -0.001834 0.004295 1.595767 1.455512 -0.145803 -0.348017 1.426376 0.199706 1.905414 0.000441 34 H 6.516152 5.424894 3.052338 0.194004 0.873670 0.60938799E+01 0.55370684E+02 1.473056 1.411756 -0.836862 2.516992 0.999878 2.913311 7.610775 0.549621 1.226470 -0.723222 -0.002511 -0.012504 -0.001855 0.012888 0.002810 0.003491 -0.001846 -0.005319 -0.003401 -0.006304 0.001841 0.004463 1.503636 1.239442 0.162430 -0.005647 2.021183 0.122322 1.250284 0.000041 35 H 7.735529 6.377852 3.305381 0.192224 0.926230 0.67685710E+01 0.63758535E+02 1.582696 1.528381 -1.078033 2.399672 0.998448 3.173597 8.716034 0.502420 1.294189 -0.706613 0.012647 -0.000889 0.001242 0.012739 -0.001082 0.004251 -0.002605 0.004075 0.001086 -0.004345 -0.001843 0.006188 1.595871 2.092481 0.072019 0.054339 1.398658 0.023802 1.296474 -0.000172 36 H 5.297902 8.287281 3.008846 0.280145 0.642729 0.42435785E+01 0.36430498E+02 1.343449 1.292844 -1.256049 2.357915 0.998565 2.999302 8.502525 0.483038 1.477038 -0.667499 -0.011555 0.010085 0.022563 0.027282 -0.014160 -0.000572 -0.005650 -0.010568 0.012958 -0.017904 0.003099 0.014805 1.367372 1.222662 -0.110866 -0.187228 1.201735 0.061367 1.677720 0.000200 37 H 5.076403 8.562859 0.320258 0.086260 1.141798 0.89773159E+01 0.89877962E+02 1.741482 1.697034 -0.883144 2.435845 0.998151 3.595187 9.863065 0.508550 1.203001 -0.726627 0.005192 -0.010597 -0.029007 0.031315 0.003888 0.004030 -0.001087 -0.011872 0.032092 -0.013174 0.001746 0.011428 1.747181 1.471222 -0.091470 -0.085475 1.756545 0.334721 2.013775 0.000065 38 H 4.130508 9.246646 1.369994 0.089877 1.184012 0.89303663E+01 0.90311884E+02 1.855687 1.745166 -1.154679 2.312884 0.995219 3.843494 10.998454 0.473582 1.278897 -0.707507 -0.028915 0.014464 0.009795 0.033781 -0.002150 0.001765 -0.005204 0.003126 -0.004226 -0.006350 0.000258 0.006092 1.921810 2.620080 -0.311002 -0.234679 1.640518 0.002772 1.504833 0.000115 39 H 5.858430 10.744923 1.935388 0.103969 1.024611 0.81341677E+01 0.80679427E+02 1.712984 1.691817 -0.941705 2.413054 0.996745 3.738193 10.731241 0.467984 1.319548 -0.699231 -0.007001 0.014131 0.021436 0.026612 0.002457 0.000447 -0.000923 -0.004032 0.011957 -0.005241 0.001049 0.004191 1.712832 1.421462 -0.044267 0.009653 1.656051 0.223476 2.060981 -0.000101 40 H -4.515887 10.073488 0.863906 0.101051 0.928418 0.70479435E+01 0.66952559E+02 1.563210 1.542608 -0.625250 2.564109 0.999686 3.456666 9.481532 0.509239 1.266134 -0.711687 0.021474 -0.007804 -0.011972 0.025795 -0.004829 -0.004483 -0.002350 0.002196 -0.015095 -0.008710 0.000857 0.007853 1.572880 1.952605 -0.203589 -0.126266 1.425196 -0.010570 1.340839 -0.000015 41 H 4.377999 11.367265 0.150245 0.092493 1.071948 0.82754697E+01 0.81721471E+02 1.713907 1.664951 -0.777672 2.487507 0.998415 3.595024 10.009275 0.493766 1.256150 -0.714073 -0.020182 0.007760 0.012009 0.024733 -0.002044 -0.001546 -0.003152 -0.000018 -0.012729 -0.006141 0.001760 0.004381 1.738542 2.286241 -0.195384 -0.142726 1.550293 -0.068627 1.379093 -0.000002 42 H 5.450464 6.114425 18.909073 0.089989 1.119167 0.90183679E+01 0.90704504E+02 1.742936 1.723330 -0.771379 2.486894 0.998405 3.614881 10.052577 0.493134 1.234924 -0.719398 0.013432 -0.007783 -0.020299 0.025555 -0.001352 -0.003974 0.001499 -0.012124 0.001244 -0.008146 0.001431 0.006715 1.734474 1.456381 -0.121340 -0.136295 1.725445 0.232327 2.021596 0.000061 43 H 0.633983 0.896605 12.806375 0.174804 1.013457 0.72565700E+01 0.69174272E+02 1.635949 1.547029 -1.204542 2.323915 0.997965 3.270683 8.875551 0.519513 1.236792 -0.718611 -0.003949 -0.009040 0.006080 0.011588 -0.003538 -0.001949 -0.000349 0.002500 -0.010191 -0.004430 -0.001240 0.005670 1.676037 1.512734 0.237358 -0.260609 1.830912 -0.381728 1.684465 0.000562 44 H 1.088282 2.398865 12.786606 0.193991 0.862548 0.60303221E+01 0.54607621E+02 1.455236 1.400559 -0.833630 2.515715 0.999911 2.899789 7.543586 0.554497 1.219815 -0.724765 0.000636 0.012421 0.006932 0.014239 -0.000162 0.000236 0.006588 0.002285 -0.003499 -0.007467 0.001734 0.005733 1.481263 1.196031 0.047532 -0.002389 1.845495 0.319359 1.402264 -0.000052 45 H 0.456557 1.754158 11.503596 0.188594 0.934909 0.68153186E+01 0.64394341E+02 1.595903 1.535484 -1.132783 2.368747 0.998227 3.245273 8.964991 0.499699 1.297286 -0.705260 -0.005927 0.002496 -0.009363 0.011359 -0.002256 0.000439 0.002784 0.005953 -0.002319 -0.005130 0.000952 0.004178 1.611813 1.543066 -0.071124 0.384551 1.404103 -0.096062 1.888270 -0.000225 46 H 2.316703 -0.476111 12.743114 0.283394 0.604683 0.39139202E+01 0.33011112E+02 1.302679 1.251857 -1.245280 2.364518 0.998838 2.966742 8.405106 0.483648 1.501512 -0.663088 -0.012144 -0.020494 0.013557 0.027410 -0.008223 -0.005131 -0.006794 0.002605 -0.038158 -0.017405 0.002709 0.014696 1.327749 1.346940 0.139502 -0.226506 1.337321 -0.228259 1.298987 0.000108 47 H 4.785971 0.251292 11.904907 0.086195 1.191662 0.95195524E+01 0.96336228E+02 1.765945 1.727748 -0.896258 2.428465 0.998114 3.587279 9.768596 0.514704 1.175914 -0.733644 0.019953 0.023548 -0.008465 0.032005 0.005902 -0.005919 0.006076 0.008854 -0.019375 -0.013625 0.002518 0.011107 1.768810 1.729875 0.296092 -0.050295 2.100987 -0.047899 1.475568 0.000061 48 H 4.465024 -1.058985 12.707530 0.094238 1.186668 0.90321925E+01 0.91399100E+02 1.854972 1.755223 -0.957704 2.411287 0.997250 3.695808 10.503222 0.473211 1.279094 -0.709042 0.008524 -0.025422 0.022990 0.035320 -0.007257 0.001021 -0.002093 0.009889 0.014120 -0.011254 0.003589 0.007665 1.910754 1.649709 -0.306835 0.254123 1.934382 -0.482892 2.148172 -0.000130 49 H 3.559815 -2.010437 10.722720 0.103156 1.027815 0.80871083E+01 0.80269028E+02 1.728290 1.695121 -1.069080 2.350867 0.995484 3.810307 11.019324 0.463140 1.332414 -0.696037 -0.012993 -0.020771 0.006256 0.025286 0.002489 -0.004629 0.004087 0.002844 -0.008892 -0.008259 0.002795 0.005464 1.739551 1.943384 0.351587 -0.066499 1.856253 -0.018521 1.419015 0.000135 50 H 3.998293 -0.723018 9.935912 0.097423 0.973100 0.74953158E+01 0.72718624E+02 1.644286 1.614943 -0.860546 2.451613 0.997221 3.665185 10.350411 0.483832 1.304835 -0.702346 -0.001305 0.018322 -0.018086 0.025778 -0.005669 -0.000100 -0.004712 -0.005749 0.004862 -0.007942 -0.000186 0.008127 1.658185 1.448458 -0.167743 0.102856 1.703556 -0.345954 1.822543 -0.000029 51 H 6.250582 -1.172769 10.370831 0.093124 1.105543 0.88730747E+01 0.88516860E+02 1.705194 1.691748 -0.634371 2.551824 0.999699 3.498733 9.560643 0.507605 1.209563 -0.726119 0.012101 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0.80508348E+02 1.730373 1.697092 -1.073440 2.348925 0.995396 3.815258 11.036812 0.462893 1.332335 -0.696049 0.013408 -0.020875 0.006105 0.025550 -0.002517 0.004654 0.004243 0.002805 -0.009092 -0.008427 0.002951 0.005475 1.741660 1.945747 -0.352210 0.066677 1.858699 -0.018536 1.420533 0.000135 80 H 7.302705 1.640243 0.051399 0.098419 0.970019 0.74701839E+01 0.72457134E+02 1.645076 1.615716 -0.875991 2.446290 0.996986 3.665239 10.369467 0.481866 1.310480 -0.701171 0.001614 0.018060 -0.017797 0.025407 0.005461 0.000124 -0.004583 -0.005701 0.004401 -0.007664 -0.000234 0.007898 1.658997 1.449032 0.167876 -0.102877 1.704442 -0.346206 1.823516 -0.000029 81 H 5.050416 1.190492 0.486318 0.092779 1.107343 0.88882487E+01 0.88679842E+02 1.704466 1.691049 -0.627123 2.553741 0.999749 3.501384 9.559258 0.508827 1.206500 -0.726795 -0.012587 0.018822 -0.010609 0.025005 -0.002247 0.004552 0.000974 -0.004923 -0.011621 -0.007422 0.002063 0.005359 1.696364 1.756458 -0.239728 0.129175 1.890281 -0.085379 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10.121139 10.755053 4.087235 1.174354 13.035515 -2.196899 6.572850 0.000377 200 N 6.152262 -1.385118 17.382905 -0.405535 35.192193 0.46366460E+03 0.10972621E+05 9.163062 7.046734 -0.207562 1.968171 0.998148 28.286492 79.087712 0.644461 0.401609 -1.084157 0.092318 -0.016547 -0.094880 0.133411 0.032131 -0.077547 0.047530 0.010470 0.068288 -0.105312 0.015198 0.090114 10.718781 8.293768 0.592928 -2.238468 10.903285 5.843843 12.959291 0.001036 201 N 0.090406 -0.952626 17.568733 -0.371069 33.354136 0.43262954E+03 0.10085767E+05 8.859140 6.815855 -0.238743 1.965303 0.997463 27.890671 77.987579 0.652466 0.402676 -1.080925 0.033256 -0.090500 0.106358 0.143556 -0.062533 -0.000850 -0.032348 -0.051861 0.101719 -0.087642 0.016780 0.070862 10.228286 8.906257 -5.549442 -0.125141 12.838357 -1.452996 8.940242 0.004281 202 N 2.810552 7.193887 7.512230 -0.375768 33.231623 0.43914512E+03 0.10265391E+05 8.819418 6.858961 -0.200087 1.977730 0.997576 27.883204 77.809418 0.652227 0.401735 -1.082674 -0.121840 0.051386 0.045140 0.139725 -0.039614 -0.039188 -0.032240 0.034223 -0.183110 -0.091999 0.016277 0.075722 10.125096 10.758508 -4.098082 -1.169962 13.044933 -2.194154 6.571848 0.000409 203 N 0.501757 6.218366 12.270634 -0.403935 35.138533 0.46272152E+03 0.10945510E+05 9.158559 7.043434 -0.205650 1.969302 0.998209 28.260908 79.017255 0.644035 0.402050 -1.083782 0.091565 0.018631 0.095813 0.133834 -0.032430 0.078264 0.046825 0.011578 0.065192 -0.105530 0.015284 0.090246 10.713136 8.290199 -0.591060 2.238628 10.896458 5.840449 12.952753 0.001036 204 N 5.740901 5.785874 12.084806 -0.370145 33.309197 0.43197015E+03 0.10066982E+05 8.853000 6.812272 -0.245221 1.963792 0.997346 27.870438 77.928590 0.652378 0.402867 -1.080751 0.033443 0.089236 -0.105861 0.142436 0.062782 0.001987 -0.031302 -0.051754 0.101043 -0.087851 0.018285 0.069566 10.219743 8.897751 5.542069 0.126388 12.824629 -1.451285 8.936851 0.004288 205 O -2.546121 2.943108 18.564104 -0.563364 39.391018 0.60083657E+03 0.14817189E+05 9.149505 7.600005 0.202122 2.122560 0.994476 27.609546 72.963915 0.688960 0.360498 -1.140387 -0.018081 0.023419 -0.015732 0.033509 -0.046942 0.001132 0.000183 -0.035194 0.098077 -0.066489 0.032511 0.033978 10.232175 7.508628 -2.030533 1.849279 14.125878 -4.610153 9.062018 0.026374 206 O -1.678204 6.948989 1.439185 -0.572034 40.014659 0.59618127E+03 0.14665108E+05 9.229015 7.548154 0.291032 2.149658 0.995384 27.579512 72.650958 0.694808 0.358372 -1.142753 0.025094 0.025759 0.004754 0.036275 0.012377 0.032368 -0.029878 0.005650 -0.079442 -0.058899 0.024381 0.034518 10.511703 11.587454 5.318166 2.045736 12.019372 3.050497 7.928283 0.023948 207 O 6.813368 6.919106 0.852045 -0.567841 39.356765 0.59418405E+03 0.14611301E+05 9.135205 7.549426 0.219653 2.127254 0.994689 27.579263 72.761862 0.692468 0.359698 -1.141106 -0.010045 0.013597 0.033152 0.037213 0.040531 -0.024121 0.034257 0.016279 0.014707 -0.067828 0.028261 0.039567 10.238054 8.940259 -2.985595 -3.997360 9.193112 3.560381 12.580792 0.023924 208 O 3.104381 1.890140 11.089435 -0.562933 39.371661 0.60045857E+03 0.14805600E+05 9.146430 7.597833 0.202409 2.122783 0.994561 27.602357 72.940334 0.689026 0.360519 -1.140366 -0.018128 -0.022979 0.015967 0.033340 0.046624 -0.001310 -0.000311 -0.035309 0.099175 -0.066392 0.032188 0.034204 10.228103 7.506669 2.029769 -1.848215 14.119795 -4.606915 9.057844 0.026410 209 O 3.972298 2.610781 8.445328 -0.572753 40.026660 0.59641651E+03 0.14671470E+05 9.227886 7.547322 0.294245 2.150465 0.995560 27.588008 72.660658 0.695208 0.358152 -1.142996 0.024233 -0.024867 -0.005231 0.035114 -0.012263 -0.033857 -0.029112 0.007191 -0.077796 -0.059092 0.023027 0.036065 10.510276 11.585567 -5.317280 -2.044452 12.018153 3.049949 7.927108 0.023884 210 O 1.162869 2.640664 9.032468 -0.567426 39.314764 0.59338831E+03 0.14586885E+05 9.129585 7.545073 0.213248 2.125908 0.994803 27.560596 72.701171 0.692569 0.359765 -1.141050 -0.009560 -0.013286 -0.032694 0.036563 -0.039232 0.024248 0.034502 0.016270 0.013111 -0.067055 0.028457 0.038598 10.231224 8.933921 2.981936 3.994963 9.185483 3.557300 12.574266 0.024020 211 O 8.196612 4.253401 1.204922 -0.563362 39.391032 0.60083679E+03 0.14817193E+05 9.149495 7.599996 0.202148 2.122568 0.994476 27.609574 72.963929 0.688962 0.360497 -1.140388 0.018081 -0.023418 0.015735 0.033510 -0.046943 0.001132 0.000182 -0.035196 0.098075 -0.066490 0.032510 0.033979 10.232164 7.508621 -2.030534 1.849279 14.125862 -4.610146 9.062008 0.026374 212 O 7.328695 0.247520 18.329841 -0.572035 40.014761 0.59618315E+03 0.14665167E+05 9.229033 7.548168 0.291026 2.149655 0.995384 27.579547 72.651103 0.694807 0.358372 -1.142753 -0.025095 -0.025760 -0.004751 0.036275 0.012376 0.032368 -0.029878 0.005648 -0.079441 -0.058898 0.024380 0.034518 10.511725 11.587470 5.318177 2.045741 12.019403 3.050508 7.928302 0.023948 213 O -1.162877 0.277403 18.916981 -0.567840 39.356621 0.59418157E+03 0.14611227E+05 9.135194 7.549420 0.219629 2.127248 0.994689 27.579185 72.761661 0.692467 0.359699 -1.141105 0.010046 -0.013598 -0.033148 0.037210 0.040532 -0.024120 0.034257 0.016279 0.014709 -0.067828 0.028261 0.039568 10.238040 8.940246 -2.985589 -3.997351 9.193101 3.560374 12.580774 0.023924 214 O 2.546110 5.306369 8.679591 -0.562934 39.371676 0.60045872E+03 0.14805603E+05 9.146427 7.597830 0.202419 2.122786 0.994561 27.602373 72.940352 0.689026 0.360518 -1.140366 0.018128 0.022978 -0.015970 0.033341 0.046624 -0.001310 -0.000311 -0.035310 0.099174 -0.066392 0.032187 0.034205 10.228100 7.506666 2.029771 -1.848216 14.119792 -4.606916 9.057843 0.026410 215 O 1.678193 4.585728 11.323698 -0.572754 40.026733 0.59641782E+03 0.14671511E+05 9.227898 7.547331 0.294242 2.150464 0.995560 27.588034 72.660762 0.695207 0.358152 -1.142996 -0.024234 0.024868 0.005228 0.035114 -0.012262 -0.033857 -0.029112 0.007189 -0.077794 -0.059092 0.023027 0.036065 10.510291 11.585576 -5.317288 -2.044458 12.018174 3.049959 7.927123 0.023884 216 O 4.487622 4.555845 10.736558 -0.567422 39.314588 0.59338512E+03 0.14586787E+05 9.129561 7.545056 0.213240 2.125907 0.994803 27.560518 72.700919 0.692570 0.359765 -1.141050 0.009561 0.013287 0.032691 0.036560 -0.039233 0.024248 0.034503 0.016271 0.013113 -0.067056 0.028457 0.038599 10.231195 8.933896 2.981922 3.994950 9.185453 3.557286 12.574234 0.024020 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.000004 The total net atomic charge of the unit cell is -0.000006 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= 44438 The rms potential error without charges in kcal/mol is= 4.29410 The rms potential error with partial charges in kcal/mol is= 0.81886 The RRMSE value at monopole order= 0.19069 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82910 The RRMSE value at monopole order with cloud penetration is= 0.19308 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50571 The RRMSE value at dipole order= 0.11777 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51397 The RRMSE value at dipole order with cloud penetration= 0.11969 ****************************************************** 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.