208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.309000 0.000000 0.000000 }, { -1.904567 18.678451 0.000000 }, { -1.904567 -6.021159 17.681351 }] Gd 8.343127 10.492340 0.271232 2.025890 Gd 10.811239 15.782835 7.661683 2.025890 Gd 3.156739 2.164952 17.410119 2.025890 Gd 0.688627 -3.125543 10.019668 2.025890 H 6.999564 4.967481 1.955557 0.145965 H 10.210004 7.228737 2.807799 0.142889 H 10.415232 1.403575 7.106135 0.149674 H 11.934694 0.040798 3.626445 0.150324 H 5.415639 12.990540 3.248064 0.145985 H 3.882271 9.360120 2.768900 0.139516 H 12.154802 12.407437 12.348656 0.145965 H 8.944362 12.329626 9.933383 0.142889 H 8.739134 6.382954 14.061978 0.149674 H 7.219672 9.237587 16.473715 0.150324 H -1.570273 13.770229 4.337235 0.145985 H -0.036905 13.053518 7.928318 0.139516 H 4.500302 7.689811 15.725794 0.145965 H 1.289862 5.428555 14.873552 0.142889 H 1.084634 11.253717 10.575216 0.149674 H -0.434828 12.616494 14.054906 0.150324 H 6.084227 -0.333248 14.433287 0.145985 H 7.617595 3.297172 14.912451 0.139516 H -0.654936 0.249855 5.332695 0.145965 H 2.555504 0.327666 7.747968 0.142889 H 2.760732 6.274338 3.619373 0.149674 H 4.280194 3.419705 1.207636 0.150324 H 13.070139 -1.112937 13.344116 0.145985 H 11.536771 -0.396226 9.753033 0.139516 C 7.876123 7.398108 1.520596 0.684422 C 8.538197 6.295829 2.250836 -0.000309 C 7.856001 5.057460 2.305648 -0.126929 C 8.504979 3.975996 2.897973 0.038458 C 9.785986 4.034815 3.460240 0.019640 C 10.375941 5.271856 3.398356 0.045714 C 9.767945 6.411887 2.809567 -0.112459 C 10.340869 2.875235 4.188712 0.005342 C 10.120814 2.645135 5.500668 0.048730 C 10.568130 1.496331 6.192009 -0.114042 C 11.252233 0.486864 5.475914 0.020574 C 11.489085 0.689056 4.119755 -0.122718 C 11.079330 1.819023 3.522125 0.055399 C 11.712559 -0.699050 6.188473 0.592790 C 6.011524 10.791606 1.971471 0.661271 C 4.857627 11.137130 2.882060 0.012894 C 4.729600 12.379609 3.396588 -0.113428 C 3.637614 12.787814 4.128595 0.056756 C 2.550004 11.897444 4.340772 -0.021889 C 2.681862 10.600688 3.870448 0.053574 C 3.821687 10.223326 3.113686 -0.103732 C 11.278243 13.602712 10.187994 0.684422 C 10.616169 12.556125 10.996032 -0.000309 C 11.298365 12.105041 12.150624 -0.126929 C 10.649387 11.195716 12.983416 0.038458 C 9.368380 10.682425 12.746486 0.019640 C 8.778425 11.139777 11.595430 0.045713 C 9.386421 12.064633 10.706058 -0.112459 C 8.813497 9.619040 13.609336 0.005342 C 9.033552 8.302944 13.404232 0.048730 C 8.586236 7.278182 14.268850 -0.114042 C 7.902133 7.630640 15.455269 0.020574 C 7.665281 8.979583 15.701040 -0.122718 C 8.075036 9.909564 14.824045 0.055399 C 7.441807 6.573830 16.348177 0.592790 C -2.166158 14.269830 6.830306 0.661271 C -1.012261 13.519232 6.209690 0.012894 C -0.884234 13.432695 4.867676 -0.113428 C 0.207752 12.871352 4.245292 0.056756 C 1.295362 12.383484 5.019736 -0.021889 C 1.163504 12.410681 6.398881 0.053574 C 0.023679 13.005399 7.000047 -0.103732 C 3.623743 5.259184 16.160755 0.684422 C 2.961669 6.361463 15.430515 -0.000309 C 3.643865 7.599832 15.375703 -0.126929 C 2.994887 8.681296 14.783378 0.038458 C 1.713880 8.622477 14.221111 0.019640 C 1.123925 7.385436 14.282995 0.045714 C 1.731921 6.245405 14.871784 -0.112459 C 1.158997 9.782057 13.492639 0.005342 C 1.379052 10.012157 12.180683 0.048730 C 0.931736 11.160961 11.489342 -0.114042 C 0.247633 12.170428 12.205437 0.020574 C 0.010781 11.968236 13.561596 -0.122718 C 0.420536 10.838269 14.159226 0.055399 C -0.212693 13.356342 11.492878 0.592790 C 5.488342 1.865686 15.709880 0.661271 C 6.642239 1.520162 14.799291 0.012894 C 6.770266 0.277683 14.284763 -0.113428 C 7.862252 -0.130522 13.552756 0.056756 C 8.949862 0.759848 13.340579 -0.021889 C 8.818004 2.056604 13.810903 0.053574 C 7.678179 2.433966 14.567665 -0.103732 C 0.221623 -0.945420 7.493357 0.684422 C 0.883697 0.101167 6.685319 -0.000309 C 0.201501 0.552251 5.530727 -0.126929 C 0.850479 1.461576 4.697935 0.038458 C 2.131486 1.974867 4.934865 0.019640 C 2.721441 1.517515 6.085921 0.045714 C 2.113445 0.592659 6.975293 -0.112459 C 2.686369 3.038252 4.072015 0.005342 C 2.466314 4.354348 4.277119 0.048730 C 2.913630 5.379110 3.412501 -0.114042 C 3.597733 5.026652 2.226082 0.020574 C 3.834585 3.677709 1.980311 -0.122718 C 3.424830 2.747728 2.857306 0.055399 C 4.058059 6.083462 1.333174 0.592790 C 13.666024 -1.612538 10.851045 0.661271 C 12.512127 -0.861940 11.471661 0.012894 C 12.384100 -0.775403 12.813675 -0.113428 C 11.292114 -0.214060 13.436059 0.056756 C 10.204504 0.273808 12.661615 -0.021889 C 10.336362 0.246611 11.282470 0.053574 C 11.476187 -0.348107 10.681304 -0.103733 N 7.725509 2.719293 2.874988 0.529671 N 11.700669 5.445830 4.011899 0.577125 N 9.310451 3.598469 6.315779 0.496093 N 11.392639 1.950580 2.088168 0.546385 N 3.652824 14.182621 4.678485 0.531388 N 1.546530 9.787650 4.201089 0.545064 N 11.428857 10.812365 14.180444 0.529671 N 7.453697 10.615068 11.232962 0.577125 N 9.843915 7.838662 12.239031 0.496093 N 7.761727 11.309382 15.161758 0.546385 N 0.192542 12.800445 2.747682 0.531388 N 2.298836 11.835600 7.061932 0.545064 N 3.774357 9.937999 14.806363 0.529671 N -0.200803 7.211462 13.669452 0.577125 N 2.189415 9.058823 11.365572 0.496093 N 0.107227 10.706712 15.593183 0.546385 N 7.847042 -1.525329 13.002866 0.531387 N 9.953336 2.869642 13.480262 0.545065 N 0.071009 1.844927 3.500907 0.529671 N 4.046169 2.042224 6.448389 0.577125 N 1.655951 4.818630 5.442320 0.496093 N 3.738139 1.347910 2.519593 0.546385 N 11.307324 -0.143153 14.933669 0.531387 N 9.201030 0.821692 10.619419 0.545064 O 8.469944 8.502448 1.612539 -0.696760 O 6.820049 7.157137 0.928271 -0.621078 O 11.694303 -0.679167 7.473907 -0.659911 O 12.097807 -1.684161 5.532495 -0.605751 O 6.566654 2.739668 2.913887 -0.256108 O 8.416751 1.691839 2.540810 -0.358802 O 11.982706 6.538891 4.312482 -0.323151 O 12.398089 4.518411 4.250597 -0.333642 O 8.600512 3.155701 7.221064 -0.275783 O 9.582251 4.829930 6.094762 -0.340954 O 11.416589 3.068284 1.614307 -0.351524 O 11.633630 0.954878 1.485233 -0.292928 O 5.899911 9.800141 1.197027 -0.743748 O 7.009286 11.502002 2.024515 -0.575194 O 4.645481 14.827850 4.588311 -0.305438 O 3.090264 14.366824 5.744671 -0.345167 O 0.394165 10.011520 4.070247 -0.288391 O 1.825989 8.629781 4.003058 -0.331695 O 10.684422 13.871671 9.112968 -0.696760 O -2.974683 14.085739 10.607042 -0.621078 O 7.460063 5.363425 15.914984 -0.659911 O 7.056559 6.877231 17.492161 -0.605751 O -2.721288 10.782111 14.148617 -0.256108 O 10.737615 10.797495 15.260774 -0.358802 O 7.171660 10.682889 10.101356 -0.323151 O 6.756277 10.090151 12.033927 -0.333642 O 10.553854 6.838973 12.366337 -0.275783 O 9.572115 8.444852 11.144556 -0.340954 O 7.737777 12.118248 14.256473 -0.351524 O 7.520736 11.559157 16.298669 -0.292928 O -2.054545 14.683324 8.018493 -0.743748 O 12.145080 14.448620 6.140733 -0.575194 O -0.800115 13.093801 2.165965 -0.305438 O 0.755102 11.850554 2.229618 -0.345167 O 3.451201 12.031624 6.892191 -0.288390 O 2.019377 11.649811 8.221828 -0.331695 O 3.029922 4.154844 16.068812 -0.696760 O 4.679817 5.500155 16.753080 -0.621078 O -0.194437 13.336459 10.207444 -0.659911 O -0.597941 14.341453 12.148856 -0.605751 O 4.933212 9.917624 14.767464 -0.256108 O 3.083115 10.965453 15.140541 -0.358802 O -0.482840 6.118401 13.368869 -0.323151 O -0.898223 8.138881 13.430754 -0.333642 O 2.899354 9.501591 10.460287 -0.275783 O 1.917615 7.827362 11.586589 -0.340954 O 0.083277 9.589008 16.067044 -0.351524 O -0.133764 11.702414 16.196118 -0.292928 O 5.599955 2.857151 16.484324 -0.743748 O 4.490580 1.155290 15.656836 -0.575194 O 6.854385 -2.170558 13.093040 -0.305438 O 8.409602 -1.709532 11.936680 -0.345167 O 11.105701 2.645772 13.611104 -0.288391 O 9.673877 4.027511 13.678293 -0.331695 O 0.815444 -1.214379 8.568383 -0.696760 O -0.834451 -1.428447 7.074309 -0.621078 O 4.039803 7.293867 1.766367 -0.659911 O 4.443307 5.780061 0.189190 -0.605751 O 14.221154 1.875181 3.532734 -0.256108 O 0.762251 1.859797 2.420577 -0.358802 O 4.328206 1.974403 7.579995 -0.323151 O 4.743589 2.567141 5.647424 -0.333642 O 0.946012 5.818319 5.315014 -0.275783 O 1.927751 4.212440 6.536795 -0.340955 O 3.762089 0.539044 3.424878 -0.351524 O 3.979130 1.098135 1.382682 -0.292928 O 13.554411 -2.026032 9.662858 -0.743748 O -0.645214 -1.791328 11.540618 -0.575194 O 12.299981 -0.436509 15.515386 -0.305438 O 10.744764 0.806738 15.451733 -0.345167 O 8.048665 0.625668 10.789160 -0.288390 O 9.480489 1.007481 9.459523 -0.331695 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 8.343127 10.492340 0.271232 2.025890 127.716447 0.28529405E+04 0.96231772E+05 17.218250 14.691582 1.939102 2.334361 0.998274 78.502663 189.131177 0.640036 0.283711 -1.306703 0.015768 -0.011505 0.003507 0.019832 -0.052207 0.154804 0.085200 0.243558 -0.055218 -0.214015 -0.014159 0.228174 21.103308 17.754232 1.160202 -3.355571 24.580593 -7.057933 20.975098 0.000003 2 Gd 10.811239 15.782835 7.661683 2.025890 127.716428 0.28529400E+04 0.96231750E+05 17.218247 14.691580 1.939102 2.334361 0.998274 78.502663 189.131170 0.640036 0.283711 -1.306703 -0.015768 -0.007029 0.009760 0.019832 0.163369 0.000482 0.096229 0.211171 -0.152378 -0.214015 -0.014159 0.228174 21.103305 17.754230 -3.550444 0.016571 25.657225 -6.691296 19.898458 0.000003 3 Gd 3.156739 2.164952 17.410119 2.025890 127.716431 0.28529401E+04 0.96231755E+05 17.218248 14.691580 1.939102 2.334362 0.998274 78.502661 189.131167 0.640036 0.283711 -1.306703 -0.015768 0.011505 -0.003507 0.019832 -0.052207 0.154804 0.085200 0.243558 -0.055218 -0.214015 -0.014159 0.228174 21.103305 17.754230 1.160201 -3.355570 24.580591 -7.057932 20.975095 0.000003 4 Gd 0.688627 -3.125543 10.019668 2.025890 127.716431 0.28529401E+04 0.96231753E+05 17.218248 14.691580 1.939102 2.334361 0.998274 78.502663 189.131171 0.640036 0.283711 -1.306703 0.015768 0.007029 -0.009760 0.019832 0.163369 0.000482 0.096229 0.211171 -0.152378 -0.214015 -0.014159 0.228174 21.103305 17.754231 -3.550444 0.016571 25.657226 -6.691296 19.898459 0.000003 5 H 6.999564 4.967481 1.955557 0.145965 0.963354 0.68267759E+01 0.64622890E+02 1.627951 1.539271 -1.149305 2.356343 0.996898 3.364568 9.347167 0.497153 1.301505 -0.703672 -0.038080 0.000113 -0.019205 0.042649 -0.001035 0.008646 0.009448 0.013869 -0.008256 -0.015567 0.001691 0.013875 1.676879 2.147775 0.008769 0.304331 1.492362 -0.111582 1.390501 0.000000 6 H 10.210004 7.228737 2.807799 0.142889 1.150256 0.85065258E+01 0.83827887E+02 1.737804 1.648050 -1.226991 2.312965 0.996643 3.318893 8.964181 0.519099 1.197346 -0.729197 0.014123 0.037993 -0.000196 0.040533 0.008413 -0.007910 0.002408 -0.012742 -0.025915 -0.015714 0.000751 0.014963 1.767163 1.701198 0.254811 0.112892 2.163710 -0.127297 1.436581 0.000001 7 H 10.415232 1.403575 7.106135 0.149674 1.074176 0.75660133E+01 0.73834225E+02 1.780291 1.641929 -1.388142 2.246973 0.993937 3.549944 10.169541 0.469724 1.336204 -0.695755 -0.003284 -0.007130 0.040844 0.041591 0.004962 0.000300 0.000812 -0.011106 0.017187 -0.010312 0.004118 0.006194 1.866766 1.460597 -0.105571 -0.170158 1.563571 -0.264540 2.576131 -0.000000 8 H 11.934694 0.040798 3.626445 0.150324 1.105493 0.81286688E+01 0.79635695E+02 1.734576 1.644052 -1.199991 2.336450 0.996364 3.294452 9.032707 0.501389 1.246933 -0.717884 0.018595 -0.033790 -0.017906 0.042523 -0.008514 -0.006932 0.010106 -0.004618 -0.029243 -0.015003 -0.003919 0.018922 1.778152 1.671925 -0.324537 -0.154687 1.895468 0.176473 1.767064 0.000001 9 H 5.415639 12.990540 3.248064 0.145985 1.097787 0.80296238E+01 0.78049111E+02 1.690390 1.604877 -1.189482 2.333535 0.997037 3.262921 8.772522 0.523858 1.202872 -0.727854 0.034344 0.020627 -0.009211 0.041107 0.011588 -0.001939 -0.007940 0.015322 0.005093 -0.016844 0.001412 0.015432 1.724462 1.890114 0.327032 -0.229039 1.805340 0.016801 1.477932 0.000001 10 H 3.882271 9.360120 2.768900 0.139516 1.051199 0.72673142E+01 0.70428074E+02 1.766246 1.614938 -1.472557 2.192764 0.993145 3.691570 10.646483 0.469640 1.345764 -0.692353 0.007202 -0.039110 -0.011079 0.041282 -0.005773 0.006203 0.002660 -0.000042 -0.031701 -0.013777 0.002387 0.011390 1.878107 1.546821 -0.158488 -0.208967 2.511431 0.434098 1.576068 -0.000000 11 H 12.154802 12.407437 12.348656 0.145965 0.963354 0.68267768E+01 0.64622899E+02 1.627951 1.539271 -1.149305 2.356343 0.996898 3.364568 9.347166 0.497153 1.301504 -0.703672 0.038080 0.018216 0.006084 0.042649 0.008518 0.001807 0.008341 0.017120 0.001497 -0.015567 0.001691 0.013875 1.676879 2.147775 0.285258 0.106406 1.469184 -0.119475 1.413678 0.000000 12 H 8.944362 12.329626 9.933383 0.142889 1.150257 0.85065340E+01 0.83827987E+02 1.737805 1.648051 -1.226991 2.312965 0.996643 3.318894 8.964185 0.519099 1.197346 -0.729197 -0.014123 0.012433 -0.035901 0.040533 -0.010200 0.005414 -0.003991 0.006047 0.030453 -0.015714 0.000751 0.014963 1.767164 1.701199 0.024725 0.277600 1.589831 -0.322726 2.010462 0.000001 13 H 8.739134 6.382954 14.061978 0.149674 1.074176 0.75660111E+01 0.73834197E+02 1.780291 1.641928 -1.388142 2.246973 0.993937 3.549944 10.169540 0.469724 1.336203 -0.695755 0.003284 -0.040962 -0.006417 0.041591 -0.001316 0.004794 0.001571 -0.013335 0.010501 -0.010312 0.004118 0.006194 1.866766 1.460597 -0.127043 -0.154787 2.632358 0.099422 1.507342 -0.000000 14 H 7.219672 9.237587 16.473715 0.150324 1.105493 0.81286688E+01 0.79635704E+02 1.734577 1.644053 -1.199991 2.336450 0.996364 3.294452 9.032711 0.501388 1.246934 -0.717883 -0.018595 0.006057 0.037758 0.042523 -0.003818 -0.010294 0.002839 0.016721 0.034773 -0.015003 -0.003919 0.018922 1.778153 1.671926 -0.041812 -0.357078 1.672706 0.100613 1.989828 0.000001 15 H -1.570273 13.770229 4.337235 0.145985 1.097787 0.80296255E+01 0.78049131E+02 1.690390 1.604877 -1.189482 2.333535 0.997037 3.262921 8.772522 0.523858 1.202872 -0.727854 -0.034344 0.015368 -0.016557 0.041107 -0.005571 0.010344 -0.003175 0.001330 -0.036884 -0.016844 0.001412 0.015432 1.724462 1.890114 -0.322233 0.235742 1.501701 -0.086600 1.781572 0.000001 16 H -0.036905 13.053518 7.928318 0.139516 1.051200 0.72673206E+01 0.70428145E+02 1.766246 1.614938 -1.472557 2.192764 0.993145 3.691571 10.646484 0.469640 1.345764 -0.692353 -0.007202 -0.002120 0.040594 0.041282 0.007733 -0.003465 -0.002736 0.015803 0.015836 -0.013777 0.002387 0.011390 1.878107 1.546822 -0.146722 -0.217390 1.408336 0.058454 2.679165 0.000000 17 H 4.500302 7.689811 15.725794 0.145965 0.963354 0.68267754E+01 0.64622886E+02 1.627951 1.539271 -1.149305 2.356343 0.996898 3.364568 9.347168 0.497152 1.301505 -0.703672 0.038080 -0.000113 0.019205 0.042649 -0.001035 0.008646 0.009448 0.013869 -0.008256 -0.015567 0.001691 0.013875 1.676879 2.147775 0.008769 0.304331 1.492362 -0.111582 1.390501 0.000000 18 H 1.289862 5.428555 14.873552 0.142889 1.150257 0.85065335E+01 0.83827977E+02 1.737804 1.648050 -1.226991 2.312965 0.996643 3.318895 8.964186 0.519099 1.197346 -0.729197 -0.014123 -0.037992 0.000196 0.040533 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3.949229 20.470752 0.000001 204 O -0.645214 -1.791328 11.540618 -0.575194 26.552929 0.39709556E+03 0.88347464E+04 6.896162 6.026526 0.644450 2.265012 0.998384 26.568127 66.817048 0.802670 0.342981 -1.153999 -0.046978 0.025558 0.063092 0.082709 0.034311 0.035381 -0.059705 -0.027757 -0.036005 -0.087893 0.021574 0.066319 7.534147 9.746024 -2.167546 1.232486 6.253162 0.208767 6.603256 0.000002 205 O 12.299981 -0.436509 15.515386 -0.305438 20.541965 0.27573123E+03 0.56027917E+04 5.832124 5.047686 0.871202 2.382698 0.999491 23.438055 56.426340 0.869876 0.346521 -1.150453 -0.052355 0.076026 -0.014197 0.093395 0.056516 0.052739 -0.116452 0.094834 -0.184730 -0.180452 0.075854 0.104598 6.262918 7.191779 -1.506791 2.599988 4.615021 -0.994401 6.981955 -0.000002 206 O 10.744764 0.806738 15.451733 -0.345167 22.161116 0.33811187E+03 0.72380332E+04 6.206099 5.682927 0.735327 2.325895 0.998873 24.438576 60.615521 0.798787 0.358191 -1.139658 0.078780 -0.010966 -0.016409 0.081215 -0.004477 -0.108511 0.021022 -0.142699 -0.324364 -0.181075 0.051759 0.129316 6.485611 6.127774 -2.287623 -0.860604 6.858484 1.405969 6.470577 0.000000 207 O 8.048665 0.625668 10.789160 -0.288390 19.722334 0.28242043E+03 0.57742944E+04 5.698216 5.155043 0.952210 2.423383 0.999345 23.114056 55.852896 0.848992 0.352858 -1.145037 0.046994 -0.025685 -0.058634 0.079411 0.036875 -0.041213 0.060838 0.018511 -0.399719 -0.161594 0.056811 0.104783 5.930165 8.468959 0.280968 -0.904966 3.856207 -0.382722 5.465328 0.000003 208 O 9.480489 1.007481 9.459523 -0.331695 26.305652 0.33516522E+03 0.71364867E+04 6.999414 5.630692 0.912550 2.401372 0.998892 23.775516 58.203469 0.810933 0.354728 -1.146076 -0.049894 -0.045022 0.044596 0.080655 -0.011481 -0.079380 0.006017 -0.261132 0.240899 -0.194020 0.086057 0.107962 8.091654 5.255247 -0.030613 -1.355037 4.984358 -2.513646 14.035358 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000162 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= 414532 The rms potential error without charges in kcal/mol is= 11.33306 The rms potential error with partial charges in kcal/mol is= 1.32121 The RRMSE value at monopole order= 0.11658 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.32484 The RRMSE value at monopole order with cloud penetration is= 0.11690 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.84020 The RRMSE value at dipole order= 0.07414 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82950 The RRMSE value at dipole order with cloud penetration= 0.07319 ****************************************************** 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.