208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.356000 0.000000 0.000000 }, { -1.304498 19.397485 0.000000 }, { -1.304498 -4.191476 18.939218 }] Gd 2.821220 17.169089 8.735904 2.025970 Gd 1.247784 10.386449 0.288066 2.025970 Gd 7.925784 -1.963080 10.203314 2.025970 Gd 9.499220 4.819560 18.651152 2.025970 H 2.088174 13.606569 11.327546 0.132501 H 5.553149 14.220674 13.189271 0.142081 H 2.736721 7.719878 15.374857 0.148574 H 1.593677 10.582919 17.872940 0.152575 H 3.370096 0.455368 10.791566 0.139865 H 5.581081 0.052923 14.073733 0.153754 H 1.980830 7.086232 3.206410 0.132500 H 11.871855 5.401189 2.204525 0.142081 H 1.332283 1.862523 8.079470 0.148574 H 2.475327 0.042114 4.744274 0.152575 H 0.698908 4.767792 16.162729 0.139865 H 11.843923 1.476206 15.846444 0.153753 H 8.658830 1.599440 7.611672 0.132500 H 5.193855 0.985335 5.749947 0.142081 H 8.010283 7.486131 3.564361 0.148574 H 9.153327 4.623090 1.066278 0.152575 H 7.376908 14.750641 8.147652 0.139865 H 5.165923 15.153086 4.865485 0.153753 H 8.766174 8.119777 15.732808 0.132500 H -1.124851 9.804820 16.734693 0.142081 H 9.414721 13.343486 10.859748 0.148574 H 8.271677 15.163895 14.194944 0.152575 H 10.048096 10.438217 2.776489 0.139865 H -1.096919 13.729803 3.092774 0.153753 C 4.169464 15.175583 11.083230 0.680544 C 3.888329 14.049980 12.058600 -0.007918 C 2.695761 13.376039 11.992313 -0.110287 C 2.368956 12.391131 12.857835 0.043697 C 3.220871 11.996453 13.878659 0.026029 C 4.391902 12.711235 13.961992 0.034881 C 4.756167 13.753809 13.081318 -0.081892 C 2.888649 10.928944 14.907058 -0.003859 C 3.038295 9.568470 14.691151 0.040430 C 2.623694 8.621363 15.569931 -0.108897 C 2.038463 9.009367 16.744163 0.027075 C 1.935395 10.321046 17.049084 -0.111376 C 2.340324 11.280415 16.132426 0.044212 C 1.490010 7.954746 17.696805 0.602076 C 5.693761 -0.632102 11.524514 0.657083 C 4.582514 0.023589 12.321855 0.006428 C 3.466883 0.526269 11.715800 -0.122215 C 2.476760 1.145465 12.467687 0.046163 C 2.559559 1.264867 13.838887 -0.005662 C 3.756232 0.837575 14.437366 0.049387 C 4.769384 0.267447 13.674115 -0.094052 C -0.100460 7.663814 1.727257 0.680544 C 0.180675 6.468263 2.615506 -0.007919 C 1.373243 6.387357 3.287848 -0.110287 C 1.700048 5.329461 4.062462 0.043697 C 0.848133 4.247471 4.227233 0.026029 C -0.322898 4.320559 3.511331 0.034880 C 12.668837 5.405710 2.683687 -0.081891 C 1.180355 3.012696 5.047302 -0.003859 C 1.030709 2.929526 6.422289 0.040430 C 1.445310 1.866854 7.157130 -0.108897 C 2.030541 0.804205 6.524561 0.027075 C 2.133609 0.789919 5.177982 -0.111376 C 1.728680 1.892225 4.439353 0.044212 C 2.578994 -0.353818 7.348417 0.602076 C -1.624757 3.817176 17.066129 0.657083 C -0.513510 3.180357 16.253637 0.006428 C 0.602121 3.880714 15.893792 -0.122215 C 1.592244 3.280389 15.126753 0.046162 C 1.509445 1.967385 14.713878 -0.005662 C 0.312772 1.290714 15.001755 0.049387 C -0.700380 1.912737 15.723339 -0.094052 C 6.577540 0.030426 7.855988 0.680544 C 6.858675 1.156029 6.880618 -0.007919 C 8.051243 1.829970 6.946905 -0.110287 C 8.378048 2.814878 6.081383 0.043697 C 7.526133 3.209556 5.060559 0.026029 C 6.355102 2.494774 4.977226 0.034881 C 5.990837 1.452200 5.857900 -0.081892 C 7.858355 4.277065 4.032160 -0.003859 C 7.708709 5.637539 4.248067 0.040430 C 8.123310 6.584646 3.369287 -0.108897 C 8.708541 6.196642 2.195055 0.027075 C 8.811609 4.884963 1.890134 -0.111376 C 8.406680 3.925594 2.806792 0.044212 C 9.256994 7.251263 1.242413 0.602076 C 5.053243 15.838111 7.414704 0.657083 C 6.164490 15.182420 6.617363 0.006428 C 7.280121 14.679740 7.223418 -0.122216 C 8.270244 14.060544 6.471531 0.046163 C 8.187445 13.941142 5.100331 -0.005662 C 6.990772 14.368434 4.501852 0.049387 C 5.977620 14.938562 5.265103 -0.094052 C 10.847464 7.542195 17.211961 0.680544 C 10.566329 8.737746 16.323712 -0.007919 C 9.373761 8.818652 15.651370 -0.110287 C 9.046956 9.876548 14.876756 0.043697 C 9.898871 10.958538 14.711985 0.026029 C 11.069902 10.885450 15.427887 0.034880 C -1.921833 9.800299 16.255531 -0.081891 C 9.566649 12.193313 13.891916 -0.003859 C 9.716295 12.276483 12.516929 0.040430 C 9.301694 13.339155 11.782088 -0.108897 C 8.716463 14.401804 12.414657 0.027075 C 8.613395 14.416090 13.761236 -0.111376 C 9.018324 13.313784 14.499865 0.044212 C 8.168010 15.559827 11.590801 0.602076 C 12.371761 11.388833 1.873089 0.657083 C 11.260514 12.025652 2.685581 0.006428 C 10.144883 11.325295 3.045426 -0.122215 C 9.154760 11.925620 3.812465 0.046162 C 9.237559 13.238624 4.225340 -0.005662 C 10.434232 13.915295 3.937463 0.049387 C 11.447384 13.293272 3.215879 -0.094052 N 1.087393 11.772596 12.725261 0.584026 N 5.342535 12.463256 15.073724 0.537898 N 3.698593 9.104806 13.446845 0.557516 N 2.153071 12.672783 16.484695 0.522420 N 1.354588 1.653954 11.791557 0.574875 N 3.948059 0.932238 15.850232 0.557581 N 2.981611 5.325248 4.695032 0.584026 N 12.082469 3.181508 3.513225 0.537898 N 0.370411 4.044246 7.143873 0.557517 N 1.915933 1.849146 3.003760 0.522420 N 2.714416 4.050421 14.776378 0.574875 N 0.120945 -0.068317 14.604031 0.557581 N 9.659611 3.433413 6.213957 0.584026 N 5.404469 2.742753 3.865494 0.537898 N 7.048411 6.101203 5.492373 0.557516 N 8.593933 2.533226 2.454523 0.522420 N 9.392416 13.552055 7.147661 0.574875 N 6.798945 14.273771 3.088986 0.557581 N 7.765393 9.880761 14.244186 0.584026 N -1.335465 12.024501 15.425993 0.537898 N 10.376593 11.161763 11.795345 0.557517 N 8.831071 13.356863 15.935458 0.522420 N 8.032588 11.155588 4.162840 0.574875 N 10.626059 15.274326 4.335187 0.557581 O 3.339731 15.398744 10.206345 -0.672655 O 5.262371 15.790882 11.318077 -0.633818 O 1.288498 6.807137 17.229007 -0.654511 O 1.186988 8.276272 18.855885 -0.615663 O 0.269582 12.240711 12.003676 -0.343054 O 0.771452 10.833112 13.376770 -0.347173 O 6.072217 13.474751 15.420311 -0.393677 O 5.323942 11.543852 15.730914 -0.249606 O 4.116908 9.911373 12.668443 -0.343033 O 3.958411 7.955890 13.388133 -0.310503 O 1.984642 13.506546 15.609703 -0.328593 O 2.076349 12.964015 17.693017 -0.307656 O 5.343227 -1.151054 10.433615 -0.754479 O 6.817057 -0.662866 11.979055 -0.556813 O 0.314418 1.861418 12.291552 -0.345314 O 1.132186 1.511040 10.623007 -0.337708 O 3.059614 0.962121 16.626739 -0.309580 O 5.113635 1.054178 16.219546 -0.337649 O 0.729273 8.568205 1.698848 -0.672655 O 12.162633 7.567472 1.075748 -0.633818 O 2.780506 -0.145050 8.569996 -0.654511 O 2.882016 -1.416038 6.784028 -0.615663 O 3.799422 6.130937 4.393899 -0.343054 O 3.297552 4.486124 5.471540 -0.347173 O 11.352787 3.061676 2.450735 -0.393677 O 12.101062 2.341175 4.268900 -0.249606 O -0.047904 4.978544 6.524561 -0.343032 O 0.110593 3.853309 8.278332 -0.310504 O 2.084362 2.883628 2.378766 -0.328593 O 1.992655 0.732301 2.458310 -0.307656 O -1.274223 4.770166 17.808547 -0.754479 O 10.607947 3.366726 16.997948 -0.556812 O 3.754586 3.607068 14.465775 -0.345314 O 2.936818 5.160483 15.168420 -0.337708 O 1.009390 -0.820023 14.407063 -0.309580 O -1.044631 -0.402558 14.405169 -0.337649 O 7.407273 -0.192735 8.732873 -0.672655 O 5.484633 -0.584873 7.621141 -0.633818 O 9.458506 8.398872 1.710211 -0.654511 O 9.560016 6.929737 0.083333 -0.615663 O 10.477422 2.965298 6.935542 -0.343054 O 9.975552 4.372897 5.562448 -0.347173 O 4.674787 1.731258 3.518907 -0.393677 O 5.423062 3.662157 3.208304 -0.249606 O 6.630096 5.294636 6.270775 -0.343034 O 6.788593 7.250119 5.551085 -0.310503 O 8.762362 1.699463 3.329515 -0.328593 O 8.670655 2.241994 1.246201 -0.307656 O 5.403777 16.357063 8.505603 -0.754479 O 3.929947 15.868875 6.960163 -0.556813 O 10.432586 13.344591 6.647666 -0.345314 O 9.614818 13.694969 8.316211 -0.337708 O 7.687390 14.243888 2.312479 -0.309580 O 5.633369 14.151831 2.719672 -0.337649 O 10.017731 6.637804 17.240370 -0.672655 O -1.415629 7.638537 17.863470 -0.633818 O 7.966498 15.351059 10.369222 -0.654511 O 7.864988 16.622047 12.155190 -0.615663 O 6.947582 9.075072 14.545319 -0.343054 O 7.449452 10.719885 13.467678 -0.347173 O -0.605783 12.144333 16.488483 -0.393677 O -1.354058 12.864834 14.670318 -0.249606 O 10.794908 10.227465 12.414657 -0.343033 O 10.636411 11.352700 10.660886 -0.310504 O 8.662642 12.322381 16.560452 -0.328593 O 8.754349 14.473708 16.480908 -0.307655 O 12.021227 10.435843 1.130671 -0.754479 O 0.139057 11.839283 1.941270 -0.556812 O 6.992418 11.598941 4.473443 -0.345314 O 7.810186 10.045526 3.770798 -0.337708 O 9.737614 16.026032 4.532155 -0.309580 O 11.791635 15.608567 4.534049 -0.337649 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 Gd 2.821220 17.169089 8.735904 2.025970 129.302201 0.28931615E+04 0.97920690E+05 17.367692 14.808971 1.934286 2.332243 0.998235 78.591288 189.604020 0.636643 0.284255 -1.306209 -0.011285 -0.013272 0.015722 0.023466 0.182252 -0.079181 0.043623 0.061864 -0.113863 -0.208339 -0.000099 0.208438 21.331026 18.748991 -5.611871 2.265587 24.257997 -6.807720 20.986089 -0.000001 2 Gd 1.247784 10.386449 0.288066 2.025970 129.302206 0.28931611E+04 0.97920673E+05 17.367693 14.808970 1.934286 2.332244 0.998235 78.591284 189.604008 0.636643 0.284255 -1.306209 0.011285 -0.018218 0.009562 0.023466 -0.116692 0.160837 0.034064 0.105056 0.015714 -0.208339 -0.000098 0.208437 21.331029 18.748995 3.424699 -4.989739 24.011424 -6.862294 21.232667 -0.000001 3 Gd 7.925784 -1.963080 10.203314 2.025970 129.302196 0.28931613E+04 0.97920684E+05 17.367692 14.808971 1.934286 2.332244 0.998235 78.591286 189.604014 0.636643 0.284255 -1.306209 0.011285 0.013272 -0.015722 0.023466 0.182252 -0.079181 0.043623 0.061864 -0.113863 -0.208339 -0.000098 0.208438 21.331026 18.748991 -5.611871 2.265587 24.257997 -6.807720 20.986088 -0.000001 4 Gd 9.499220 4.819560 18.651152 2.025970 129.302193 0.28931607E+04 0.97920657E+05 17.367691 14.808969 1.934287 2.332244 0.998235 78.591282 189.603998 0.636643 0.284255 -1.306209 -0.011285 0.018218 -0.009561 0.023466 -0.116692 0.160837 0.034064 0.105056 0.015714 -0.208339 -0.000098 0.208437 21.331027 18.748994 3.424699 -4.989738 24.011422 -6.862293 21.232665 -0.000001 5 H 2.088174 13.606569 11.327546 0.132501 1.180009 0.87994867E+01 0.87463761E+02 1.761054 1.669117 -1.337575 2.251595 0.995869 3.431719 9.312935 0.519025 1.187264 -0.730643 -0.020295 0.012043 -0.029800 0.038013 -0.007859 0.008116 0.001479 -0.003799 0.027110 -0.014902 0.002149 0.012754 1.790231 1.850557 -0.010613 0.325346 1.604065 -0.333674 1.916073 0.000000 6 H 5.553149 14.220674 13.189271 0.142081 1.007941 0.72093437E+01 0.69403144E+02 1.695022 1.595064 -1.329888 2.268095 0.995221 3.497924 9.902994 0.480763 1.323401 -0.698499 0.032646 0.026550 -0.000013 0.042080 0.008442 -0.002326 0.005879 0.000151 -0.039961 -0.015911 0.000577 0.015334 1.748981 2.171639 0.375308 0.071421 1.616909 -0.142635 1.458394 0.000000 7 H 2.736721 7.719878 15.374857 0.148574 1.044388 0.72466091E+01 0.69761145E+02 1.721970 1.586904 -1.401535 2.232134 0.994211 3.526504 9.941559 0.488235 1.303161 -0.702108 0.004135 -0.038018 -0.000234 0.038243 -0.004323 0.007582 -0.002921 -0.006422 -0.017128 -0.011074 0.000294 0.010780 1.806013 1.399471 -0.030142 -0.133826 2.550914 0.073737 1.467652 0.000000 8 H 1.593677 10.582919 17.872940 0.152575 1.124805 0.83691179E+01 0.82859681E+02 1.781537 1.690301 -1.189815 2.345416 0.996433 3.321967 9.253881 0.483240 1.280205 -0.710861 -0.016082 0.007126 0.040932 0.044551 -0.004796 -0.009728 0.003783 0.010442 0.039822 -0.013727 -0.005386 0.019112 1.816133 1.606210 -0.017394 -0.279638 1.674391 0.101148 2.167799 -0.000000 9 H 3.370096 0.455368 10.791566 0.139865 1.134122 0.79633217E+01 0.78791417E+02 1.843517 1.679927 -1.548924 2.156288 0.992661 3.737062 10.815221 0.465804 1.328978 -0.695998 0.003838 0.000846 -0.040971 0.041159 0.007055 -0.007169 -0.003696 0.004793 0.032075 -0.012868 -0.002628 0.015496 1.966658 1.594037 -0.145292 0.012823 1.462959 0.173084 2.842978 0.000000 10 H 5.581081 0.052923 14.073733 0.153754 1.018099 0.72410790E+01 0.68249746E+02 1.578518 1.502442 -1.033908 2.414521 0.998571 3.075239 8.010871 0.555885 1.169024 -0.736708 0.040932 -0.009719 0.014290 0.044431 -0.004913 0.007225 -0.008262 0.011741 -0.030667 -0.015623 -0.000812 0.016436 1.609752 1.897441 -0.242873 0.199289 1.358405 0.014979 1.573409 0.000000 11 H 1.980830 7.086232 3.206410 0.132500 1.180009 0.87994866E+01 0.87463763E+02 1.761055 1.669117 -1.337576 2.251595 0.995869 3.431720 9.312939 0.519024 1.187265 -0.730642 0.020295 0.031698 -0.005319 0.038013 0.009622 -0.005920 0.003800 -0.014286 -0.004353 -0.014902 0.002149 0.012754 1.790232 1.850558 0.319953 0.059940 2.042301 -0.236687 1.477837 0.000000 12 H 11.871855 5.401189 2.204525 0.142081 1.007942 0.72093484E+01 0.69403202E+02 1.695023 1.595064 -1.329888 2.268095 0.995221 3.497925 9.902998 0.480763 1.323401 -0.698499 -0.032646 0.005750 -0.025920 0.042080 -0.004095 0.007740 0.001131 0.021608 0.024407 -0.015911 0.000577 0.015334 1.748982 2.171640 -0.011364 0.381875 1.525982 -0.162758 1.549323 0.000000 13 H 1.332283 1.862523 8.079470 0.148574 1.044390 0.72466252E+01 0.69761346E+02 1.721973 1.586907 -1.401537 2.232133 0.994211 3.526508 9.941577 0.488235 1.303162 -0.702107 -0.004135 -0.007986 0.037171 0.038243 0.008337 -0.002583 -0.005132 0.003571 0.012851 -0.011074 0.000294 0.010780 1.806016 1.399473 -0.124152 -0.058348 1.487120 -0.161695 2.531454 0.000000 14 H 2.475327 0.042114 4.744274 0.152575 1.124805 0.83691154E+01 0.82859644E+02 1.781536 1.690300 -1.189815 2.345416 0.996433 3.321968 9.253881 0.483241 1.280204 -0.710861 0.016082 -0.038425 -0.015803 0.044551 -0.008461 -0.006785 0.008732 -0.011920 -0.027265 -0.013727 -0.005386 0.019112 1.816132 1.606209 -0.269273 -0.077409 2.102079 0.195801 1.740109 -0.000000 15 H 0.698908 4.767792 16.162729 0.139865 1.134126 0.79633509E+01 0.78791783E+02 1.843521 1.679930 -1.548923 2.156289 0.992661 3.737067 10.815243 0.465804 1.328979 -0.695997 -0.003837 0.040186 0.008027 0.041159 -0.008525 0.005339 0.000538 -0.014340 -0.025324 -0.012868 -0.002628 0.015496 1.966663 1.594040 0.043916 -0.139089 2.705519 0.448077 1.600432 0.000000 16 H 11.843923 1.476206 15.846444 0.153753 1.018098 0.72410751E+01 0.68249701E+02 1.578518 1.502442 -1.033908 2.414521 0.998571 3.075239 8.010871 0.555885 1.169024 -0.736708 -0.040932 -0.016053 0.006402 0.044431 0.008116 -0.003236 -0.009487 0.017276 -0.014063 -0.015623 -0.000812 0.016436 1.609752 1.897442 0.247061 -0.194072 1.557048 0.058942 1.374765 0.000000 17 H 8.658830 1.599440 7.611672 0.132500 1.180009 0.87994869E+01 0.87463766E+02 1.761055 1.669117 -1.337575 2.251595 0.995869 3.431719 9.312936 0.519024 1.187265 -0.730642 0.020295 -0.012043 0.029800 0.038013 -0.007859 0.008116 0.001479 -0.003799 0.027110 -0.014902 0.002149 0.012754 1.790232 1.850557 -0.010613 0.325346 1.604065 -0.333674 1.916073 0.000000 18 H 5.193855 0.985335 5.749947 0.142081 1.007941 0.72093449E+01 0.69403159E+02 1.695022 1.595064 -1.329888 2.268095 0.995221 3.497924 9.902994 0.480763 1.323401 -0.698499 -0.032646 -0.026550 0.000013 0.042080 0.008442 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-1.976535 17.649652 6.421698 14.146322 -0.000000 204 O 0.139057 11.839283 1.941270 -0.556812 25.788703 0.37737465E+03 0.82884027E+04 6.742196 5.863535 0.743098 2.303348 0.998548 26.188167 65.403523 0.816263 0.341647 -1.155311 -0.032013 0.068867 0.033791 0.083122 0.036221 0.028263 -0.068231 -0.004828 -0.028343 -0.091697 0.022769 0.068929 7.362938 10.358225 0.997116 -1.505831 5.698337 0.584705 6.032251 -0.000001 205 O 6.992418 11.598941 4.473443 -0.345314 20.942835 0.29839915E+03 0.61937656E+04 5.964864 5.316418 0.930343 2.408486 0.998687 23.708726 57.975727 0.830763 0.355199 -1.141622 0.027168 -0.069222 -0.049038 0.089076 -0.096504 -0.010512 -0.035424 0.141613 0.191043 -0.157513 0.067547 0.089966 6.335610 7.707019 -1.668217 -1.493122 6.738931 1.225250 4.560879 -0.000001 206 O 7.810186 10.045526 3.770798 -0.337708 25.340382 0.31087154E+03 0.64923232E+04 6.785931 5.382849 1.014955 2.435909 0.999093 23.581442 57.070599 0.839097 0.349522 -1.150948 -0.049190 0.067631 0.014614 0.084895 0.037050 0.062164 0.011039 -0.250672 0.164108 -0.173866 0.061633 0.112233 7.997771 5.042715 1.240315 -0.079801 14.189658 2.207772 4.760941 0.000000 207 O 9.737614 16.026032 4.532155 -0.309580 20.568569 0.29669426E+03 0.61492658E+04 5.876547 5.302554 0.823302 2.374318 0.998738 23.615001 57.694713 0.831572 0.355379 -1.141533 0.053540 -0.015576 -0.015632 0.057910 -0.122916 -0.051143 -0.055833 0.041373 0.166327 -0.176995 0.079601 0.097394 6.172717 6.767732 -1.957120 -0.839144 7.565261 0.684443 4.185159 0.000001 208 O 11.791635 15.608567 4.534049 -0.337649 21.558095 0.29280568E+03 0.60238319E+04 5.992894 5.168756 0.896238 2.382973 0.999388 23.816895 57.198041 0.870140 0.342156 -1.157161 -0.040946 0.000914 -0.007626 0.041660 0.076676 0.029353 -0.060600 0.247923 0.158525 -0.190300 0.068446 0.121855 6.533619 9.044149 2.703522 0.883397 6.185365 0.844348 4.371342 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000012 The total net atomic charge of the unit cell is -0.000017 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= 391678 The rms potential error without charges in kcal/mol is= 12.40186 The rms potential error with partial charges in kcal/mol is= 2.17411 The RRMSE value at monopole order= 0.17531 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.17550 The RRMSE value at monopole order with cloud penetration is= 0.17542 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85042 The RRMSE value at dipole order= 0.06857 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.83963 The RRMSE value at dipole order with cloud penetration= 0.06770 ****************************************************** 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.