40 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.608000 0.000000 0.000000 }, { 0.000000 7.799800 0.000000 }, { -2.703109 -3.899935 9.497600 }] Al 0.000000 0.000000 0.000000 1.613666 Al 3.304000 0.000000 0.000000 1.608856 C 5.032351 6.005833 3.400141 -0.134370 C -0.326726 5.771837 4.026982 0.274601 C -0.285252 5.381842 5.413632 -0.175754 C -1.434431 -2.417961 6.154445 -0.025726 C 3.924647 -2.183964 5.527603 -0.116594 C 3.898792 5.927833 4.178944 -0.060148 C 4.998687 6.317831 2.032486 0.665380 C -1.400766 -2.807956 7.522099 0.658481 C 1.728351 1.793941 3.400141 -0.139602 C 2.977274 2.027933 4.026982 0.284386 C 3.018748 2.417918 5.413632 -0.176361 C 1.869569 2.417915 6.154445 -0.027980 C 0.620647 2.183924 5.527603 -0.119807 C 0.594792 1.871937 4.178944 -0.080090 C 1.694687 1.481955 2.032486 0.665851 C 1.903234 2.807900 7.522099 0.660268 N 0.888532 5.771840 3.286170 -0.540666 N 4.192532 2.027936 3.286170 -0.552151 O 6.046944 6.395831 1.367654 -0.583895 O 3.913163 6.583026 1.481626 -0.586873 O -0.315243 -3.026352 8.072960 -0.544564 O 4.158976 -2.846957 8.186931 -0.572813 O 1.745108 6.939482 0.050147 -0.759290 O 2.742944 1.403959 1.367654 -0.586122 O 0.609163 1.216763 1.481626 -0.584422 O 2.988757 3.026293 8.072960 -0.545919 O 0.854976 2.846897 8.186931 -0.574832 O 5.049108 0.860318 0.050147 -0.781991 H 0.703802 5.074489 5.889937 0.116618 H 2.961136 -2.253814 6.132885 0.116169 H 2.904715 6.135192 3.660850 0.082431 H 4.007802 2.725267 5.889937 0.114958 H -0.342864 2.253769 6.132885 0.111814 H -0.399285 1.664503 3.660850 0.090778 H 0.882422 5.500333 2.209902 0.340979 H 1.842385 6.043310 3.784699 0.265151 H 4.186422 1.756429 2.209902 0.330889 H 5.146385 2.299406 3.784699 0.268691 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 Al 0.000000 0.000000 0.000000 1.613666 47.707074 0.67287620E+03 0.18005446E+05 13.813742 10.515518 -0.453717 1.775893 0.999929 31.388660 102.853132 0.371433 0.616251 -0.945527 -0.009062 -0.013105 -0.000815 0.015954 -0.046812 0.000499 0.016594 -0.128746 0.057108 -0.089406 0.014912 0.074495 16.827830 19.437541 1.971716 1.154402 10.638425 -1.289620 20.407523 -0.010609 2 Al 3.304000 0.000000 0.000000 1.608856 47.900021 0.67536408E+03 0.18086321E+05 13.848521 10.534838 -0.442734 1.778230 0.999948 31.469962 103.116017 0.371146 0.616239 -0.945656 -0.008093 0.012724 -0.003231 0.015422 0.044795 -0.001377 -0.019659 -0.131404 0.047505 -0.087635 0.010056 0.077579 16.881664 19.357623 -1.929943 1.253203 10.672163 1.385341 20.615205 -0.010260 3 C 5.032351 6.005833 3.400141 -0.134370 39.568254 0.46662937E+03 0.11132566E+05 10.095054 7.211768 -0.042039 1.988719 0.998913 28.455605 81.598650 0.614243 0.417968 -1.066430 -0.026340 -0.010654 0.032812 0.043405 0.001901 -0.013294 0.013518 -0.019687 -0.030184 -0.024578 0.003188 0.021390 12.012683 13.008349 -0.423982 -0.458820 6.794275 -4.257665 16.235426 0.021492 4 C -0.326726 5.771837 4.026982 0.274601 31.253442 0.39003199E+03 0.89434003E+04 8.918180 6.806140 -0.148952 1.968046 0.998848 25.739932 73.595729 0.599751 0.445382 -1.044210 0.058391 0.008088 -0.039369 0.070886 0.012475 -0.032057 0.011204 0.044529 0.016424 -0.039423 -0.006006 0.045429 10.157135 12.953676 -0.471785 -0.689506 5.890952 -2.754977 11.626778 0.001552 5 C -0.285252 5.381842 5.413632 -0.175754 39.212278 0.55812929E+03 0.13924761E+05 9.931478 7.838745 0.026190 1.966389 0.999713 31.206459 91.503729 0.594653 0.412847 -1.069748 -0.016084 0.008178 0.016199 0.024248 0.009344 0.011569 0.019109 -0.010152 -0.070391 -0.032550 0.001099 0.031452 11.029049 11.800297 -0.456312 -1.964134 6.776770 -3.396417 14.510082 0.029333 6 C -1.434431 -2.417961 6.154445 -0.025726 36.844790 0.42299038E+03 0.98395742E+04 9.619615 6.853700 -0.103958 1.971266 0.999205 27.362406 77.293918 0.632280 0.416439 -1.068187 -0.007558 0.035705 -0.049172 0.061236 -0.001324 0.004194 0.020710 -0.040700 -0.019620 -0.021422 -0.012746 0.034169 11.564010 10.997738 -0.535038 -0.125915 6.316462 -3.993965 17.377831 0.001203 7 C 3.924647 -2.183964 5.527603 -0.116594 36.717051 0.52096937E+03 0.12775539E+05 9.490035 7.563794 0.139631 2.003964 0.999579 30.389933 88.341337 0.606514 0.411812 -1.070433 0.041565 0.004877 0.002527 0.041927 0.004283 -0.018500 0.015246 -0.008195 -0.006205 -0.027163 0.005858 0.021305 10.450303 11.256659 -0.704046 1.122665 6.490143 -3.233851 13.604106 0.031730 8 C 3.898792 5.927833 4.178944 -0.060148 38.636678 0.50919246E+03 0.12461771E+05 10.035793 7.603451 -0.011637 1.964961 0.999352 30.029265 88.270200 0.587811 0.425766 -1.057617 0.038605 -0.003004 -0.008792 0.039707 0.000649 0.028064 0.013609 -0.025577 -0.042474 -0.039990 0.010632 0.029358 11.381157 13.853998 -0.267890 -0.561181 6.607785 -3.228309 13.681688 -0.001801 9 C 4.998687 6.317831 2.032486 0.665380 21.135113 0.21428687E+03 0.42898820E+04 7.133881 5.254879 -0.065221 2.054767 0.999305 21.241912 59.402054 0.633133 0.483238 -1.008921 -0.000293 -0.008441 -0.058961 0.059563 0.013120 0.006332 0.055172 -0.103534 -0.153786 -0.071724 -0.027767 0.099491 8.251800 8.696830 -0.488212 0.237228 4.928041 -2.735353 11.130528 -0.000405 10 C -1.400766 -2.807956 7.522099 0.658481 22.559683 0.21136666E+03 0.42144343E+04 7.492804 5.242017 -0.045558 2.075051 0.999514 20.885451 58.175219 0.630103 0.487519 -1.007295 -0.000534 -0.002434 0.062502 0.062552 -0.000145 0.002399 0.049098 -0.131721 -0.213323 -0.084205 -0.030205 0.114410 8.992350 9.072279 -0.278135 -0.237538 4.859803 -2.787107 13.044968 0.001309 11 C 1.728351 1.793941 3.400141 -0.139602 39.393281 0.46976707E+03 0.11229411E+05 10.058177 7.240359 -0.059076 1.982236 0.998847 28.571554 82.087755 0.612298 0.418474 -1.065804 -0.025846 0.010161 0.036328 0.045727 -0.000130 -0.013562 -0.015162 -0.006889 -0.021362 -0.022886 0.003023 0.019863 11.894366 12.774480 0.380551 -0.471865 6.710132 4.164966 16.198486 0.022282 12 C 2.977274 2.027933 4.026982 0.284386 30.852354 0.38920250E+03 0.89244142E+04 8.849540 6.810051 -0.191345 1.954309 0.998883 25.732363 73.703166 0.597786 0.446844 -1.042795 0.053509 -0.002299 -0.037306 0.065271 -0.001379 -0.034297 -0.002025 0.037231 0.022360 -0.025313 -0.020358 0.045671 10.010351 12.637275 0.476337 -0.682224 5.796648 2.698401 11.597129 0.004696 13 C 3.018748 2.417918 5.413632 -0.176361 39.295221 0.55968741E+03 0.13980537E+05 9.966409 7.865992 -0.020479 1.953372 0.999622 31.243409 91.821182 0.591473 0.414565 -1.068091 -0.017382 -0.003808 0.012108 0.021523 -0.007012 0.013267 -0.023154 -0.004085 -0.063164 -0.034692 0.003372 0.031320 11.062385 11.806414 0.424855 -2.014145 6.766680 3.417555 14.614062 0.029267 14 C 1.869569 2.417915 6.154445 -0.027980 36.960614 0.42439586E+03 0.98815109E+04 9.637148 6.862993 -0.091062 1.974595 0.999241 27.425321 77.534862 0.632072 0.416186 -1.068236 -0.008568 -0.034580 -0.049084 0.060650 -0.000478 0.004238 -0.020463 -0.042506 -0.011305 -0.021350 -0.012934 0.034284 11.577896 11.009185 0.513915 -0.145878 6.313645 4.011087 17.410857 0.001283 15 C 0.620647 2.183924 5.527603 -0.119807 37.065121 0.52591533E+03 0.12933636E+05 9.557569 7.605327 0.093316 1.988618 0.999744 30.592050 89.197715 0.603879 0.412431 -1.069509 0.043322 -0.007616 0.002522 0.044059 -0.000466 -0.020633 -0.012048 -0.001208 0.001734 -0.024114 0.000413 0.023701 10.520684 11.343445 0.670591 1.095160 6.481544 3.224887 13.737064 0.034616 16 C 0.594792 1.871937 4.178944 -0.080090 38.370605 0.51629139E+03 0.12680709E+05 9.946207 7.635147 -0.021949 1.957427 0.999378 30.377682 89.485998 0.588961 0.423420 -1.058962 0.045528 -0.003716 -0.003802 0.045837 0.005510 0.025488 -0.014562 -0.032304 -0.045615 -0.040897 0.011968 0.028928 11.182405 13.373383 0.045780 -0.690467 6.484315 3.123455 13.689516 -0.000633 17 C 1.694687 1.481955 2.032486 0.665851 21.064615 0.21360596E+03 0.42717591E+04 7.110691 5.242697 -0.052849 2.059792 0.999326 21.191536 59.180676 0.634725 0.482533 -1.009547 0.003122 0.009897 -0.062585 0.063440 -0.010111 0.003844 -0.053856 -0.100181 -0.157327 -0.072000 -0.024838 0.096837 8.214216 8.727077 0.467559 0.268220 4.877492 2.680806 11.038080 -0.000071 18 C 1.903234 2.807900 7.522099 0.660268 22.516495 0.21093380E+03 0.42041424E+04 7.486733 5.238256 -0.054469 2.072577 0.999510 20.871243 58.146467 0.629965 0.487819 -1.007022 -0.003411 0.002741 0.063135 0.063287 0.000809 0.001574 -0.049771 -0.131913 -0.212734 -0.084309 -0.030446 0.114756 8.984653 9.046764 0.270252 -0.244146 4.863814 2.805826 13.043380 0.001095 19 N 0.888532 5.771840 3.286170 -0.540666 41.071775 0.65139882E+03 0.16541030E+05 9.665017 7.951555 0.301286 2.093584 0.997120 30.961010 85.519582 0.662677 0.363989 -1.127385 -0.063147 0.021677 0.030989 0.073606 0.022218 -0.020564 0.027317 0.178402 0.099281 -0.114480 0.032507 0.081973 10.628649 16.638744 0.880668 -1.216379 6.104566 -0.407822 9.142638 0.112725 20 N 4.192532 2.027936 3.286170 -0.552151 41.385880 0.65111879E+03 0.16553367E+05 9.716073 7.958654 0.242427 2.072360 0.997033 31.249551 86.730059 0.660434 0.364796 -1.125316 -0.056076 0.004510 0.034094 0.065782 0.014695 -0.017463 0.014538 0.180011 0.049679 -0.101643 0.014898 0.086745 10.642573 16.064079 0.406781 -1.081408 6.350438 1.747368 9.513201 0.078476 21 O 6.046944 6.395831 1.367654 -0.583895 36.270315 0.54052903E+03 0.13008031E+05 8.709868 7.188821 0.032144 2.066988 0.997146 27.435029 72.090691 0.709882 0.358532 -1.139669 -0.035138 -0.050004 0.029304 0.067778 0.010098 -0.030268 0.049296 -0.011240 -0.097307 -0.073229 0.020901 0.052328 9.704256 11.108049 1.133240 -3.413099 6.688230 -2.940119 11.316489 0.034981 22 O 3.913163 6.583026 1.481626 -0.586873 38.888076 0.55469833E+03 0.13434922E+05 9.143121 7.294907 0.212148 2.124705 0.996997 27.552909 72.620069 0.702933 0.359761 -1.138756 0.025137 -0.063780 0.013627 0.069896 -0.001722 0.045980 0.052084 -0.018998 -0.137129 -0.089282 0.022085 0.067196 10.443343 12.294361 -2.597848 4.829149 7.108343 -3.314793 11.927324 0.035657 23 O -0.315243 -3.026352 8.072960 -0.544564 38.560398 0.52891419E+03 0.12689339E+05 9.145029 7.144464 -0.030540 2.051632 0.997626 27.109598 71.673434 0.705451 0.361897 -1.134343 -0.045331 0.016234 -0.028569 0.055988 0.005400 0.018333 0.031344 -0.096035 -0.224179 -0.084582 -0.007467 0.092049 10.548193 13.069154 -2.850448 5.039236 6.659963 -2.645170 11.915463 0.090803 24 O 4.158976 -2.846957 8.186931 -0.572813 37.983291 0.50140832E+03 0.11889159E+05 8.994230 6.901802 -0.091184 2.036475 0.998263 26.940261 71.185296 0.725073 0.356258 -1.136960 -0.010746 0.082254 -0.044557 0.094162 0.015297 -0.048264 0.064609 -0.015264 -0.192059 -0.113308 0.041134 0.072174 10.452647 11.900290 1.894434 -5.229902 6.376301 -2.505557 13.081349 0.024599 25 O 1.745108 6.939482 0.050147 -0.759290 47.358176 0.83029994E+03 0.22115938E+05 10.373005 8.830301 -0.102680 1.974906 0.996086 31.321864 84.958835 0.652963 0.352166 -1.151463 0.017753 -0.134249 -0.002609 0.135443 -0.012625 -0.040057 -0.074585 -0.018798 0.739201 -0.152772 -0.111884 0.264656 11.600246 17.560280 -0.066763 -1.325615 7.810452 -0.862805 9.430007 0.637886 26 O 2.742944 1.403959 1.367654 -0.586122 36.309775 0.53733928E+03 0.12921530E+05 8.731049 7.173352 -0.053778 2.041171 0.996895 27.428166 72.216621 0.709274 0.359110 -1.138383 -0.035486 0.064470 0.028711 0.078993 -0.007301 -0.026781 -0.049201 -0.007105 -0.098877 -0.070918 0.019755 0.051163 9.735873 11.408473 -1.128608 -3.115593 6.547630 2.846179 11.251516 0.017027 27 O 0.609163 1.216763 1.481626 -0.584422 38.979416 0.55315374E+03 0.13385365E+05 9.158889 7.280847 0.192268 2.118393 0.997098 27.503755 72.407965 0.704324 0.359376 -1.139300 0.025639 0.059857 0.017616 0.067457 0.001370 0.045319 -0.050549 -0.018634 -0.142557 -0.088860 0.022771 0.066089 10.481041 12.436660 2.608257 4.903411 7.060391 3.310095 11.946073 0.033258 28 O 2.988757 3.026293 8.072960 -0.545919 38.701892 0.53156608E+03 0.12770745E+05 9.170707 7.165452 -0.033676 2.049669 0.997750 27.164996 71.903579 0.703859 0.362211 -1.133935 -0.047960 -0.015543 -0.028389 0.057859 -0.004535 0.018272 -0.031452 -0.096408 -0.224745 -0.084828 -0.007383 0.092210 10.573059 13.077446 2.858101 5.029155 6.688574 2.674398 11.953158 0.088916 29 O 0.854976 2.846897 8.186931 -0.574832 38.037283 0.50260113E+03 0.11925379E+05 9.004836 6.911390 -0.098625 2.033943 0.998263 26.970321 71.305145 0.724300 0.356401 -1.136765 -0.010575 -0.081245 -0.045437 0.093686 -0.014735 -0.046644 -0.064763 -0.016763 -0.186588 -0.111213 0.038803 0.072410 10.465255 11.884450 -1.908829 -5.220855 6.397703 2.540689 13.113611 0.026291 30 O 5.049108 0.860318 0.050147 -0.781991 48.300085 0.84609730E+03 0.22643879E+05 10.504770 8.905200 -0.094749 1.974574 0.995601 31.632231 86.013381 0.651144 0.351478 -1.151989 0.018920 0.140867 -0.011720 0.142615 0.012846 -0.034332 0.068242 -0.028651 0.701885 -0.146025 -0.103812 0.249837 11.781117 17.756646 0.034682 -1.466061 7.881934 0.919330 9.704770 0.602178 31 H 0.703802 5.074489 5.889937 0.116618 1.555784 0.13300734E+02 0.14900657E+03 2.224786 2.126820 -1.614399 2.069030 0.991977 4.570389 13.890377 0.428705 1.275314 -0.706046 0.041398 -0.015143 0.025696 0.051023 -0.005544 0.008609 -0.006502 0.025677 0.001227 -0.015830 -0.003226 0.019057 2.256986 2.825573 -0.294656 0.323358 1.916755 -0.222954 2.028628 0.000175 32 H 2.961136 -2.253814 6.132885 0.116169 1.618130 0.13781709E+02 0.15443655E+03 2.230408 2.128663 -1.327549 2.205030 0.994030 4.251040 12.563165 0.443320 1.232940 -0.718194 -0.045455 -0.002416 0.038405 0.059556 -0.001808 -0.013030 -0.003917 0.031212 0.015093 -0.019348 -0.003370 0.022719 2.254991 2.775724 0.097673 -0.420856 1.821673 -0.145863 2.167574 -0.000100 33 H 2.904715 6.135192 3.660850 0.082431 1.608769 0.10473010E+02 0.11106645E+03 2.306367 1.887765 -1.480909 2.124352 0.994265 4.530914 13.614553 0.452625 1.276015 -0.702491 -0.027210 0.008796 -0.029851 0.041338 -0.006617 0.001167 0.002117 0.013182 0.015224 -0.012211 0.005361 0.006850 2.558637 4.328961 -0.048390 0.410888 1.614328 -0.133863 1.732622 0.000183 34 H 4.007802 2.725267 5.889937 0.114958 1.549553 0.13234451E+02 0.14813616E+03 2.223102 2.124977 -1.593531 2.078142 0.992271 4.568685 13.896732 0.427678 1.279481 -0.705198 0.040709 0.014191 0.025389 0.050032 0.004865 0.008406 0.005365 0.026477 0.006328 -0.016107 -0.002297 0.018404 2.255238 2.819372 0.294792 0.312293 1.908543 0.223039 2.037797 0.000050 35 H -0.342864 2.253769 6.132885 0.111814 1.654594 0.14142331E+02 0.15943266E+03 2.257672 2.150939 -1.332088 2.198005 0.994030 4.303858 12.738813 0.442877 1.226779 -0.719417 -0.045783 0.001020 0.038659 0.059930 0.002269 -0.012852 0.004355 0.032856 0.016914 -0.020659 -0.002434 0.023093 2.285251 2.819448 -0.103258 -0.425785 1.836902 0.144815 2.199404 -0.000109 36 H -0.399285 1.664503 3.660850 0.090778 1.573984 0.11666926E+02 0.12670465E+03 2.254248 1.984080 -1.562202 2.081621 0.993975 4.605757 13.858603 0.445735 1.265299 -0.706241 -0.033028 -0.015815 -0.030273 0.047512 0.001642 0.004436 -0.000231 0.006685 0.015814 -0.006520 -0.001489 0.008009 2.414739 3.692519 -0.170283 0.416119 1.757170 0.136384 1.794530 0.000273 37 H 0.882422 5.500333 2.209902 0.340979 0.896208 0.68940315E+01 0.66361121E+02 1.649556 1.626629 -1.542040 2.226889 0.995753 3.116855 9.148958 0.442110 1.439246 -0.676460 0.003180 -0.012940 -0.042875 0.044898 0.004787 -0.011448 0.017185 0.015026 0.019566 -0.024994 0.004183 0.020811 1.644350 1.526979 -0.063449 0.059352 1.448499 0.029838 1.957573 0.000787 38 H 1.842385 6.043310 3.784699 0.265151 1.098033 0.66064087E+01 0.63485539E+02 1.916624 1.588660 -1.658068 2.121219 0.995025 3.717626 11.227446 0.444907 1.432610 -0.671194 0.018089 0.014406 0.015576 0.027881 0.002821 -0.007940 0.009903 0.010291 0.054937 -0.018807 -0.004080 0.022887 2.115509 3.590193 0.239296 0.280992 1.373928 0.016783 1.382408 0.000586 39 H 4.186422 1.756429 2.209902 0.330889 0.946164 0.70749627E+01 0.68891814E+02 1.714303 1.643746 -1.738154 2.105456 0.993514 3.496870 10.495196 0.439224 1.432111 -0.673894 0.008340 -0.003738 -0.034629 0.035815 -0.000034 -0.013604 -0.002269 0.015836 0.013120 -0.011229 -0.007526 0.018755 1.740505 1.657088 0.050514 0.108540 1.459792 0.291179 2.104634 0.003112 40 H 5.146385 2.299406 3.784699 0.268691 1.078009 0.74073834E+01 0.73058410E+02 1.881573 1.678926 -1.795155 2.056601 0.994013 3.800403 11.529372 0.435182 1.427019 -0.673599 0.024186 0.009627 0.013269 0.029219 0.003181 -0.006067 0.005048 0.005281 0.042416 -0.013154 -0.003400 0.016554 2.001220 3.027826 -0.116807 0.295034 1.519399 0.094400 1.456436 0.000114 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.943945 The total net atomic charge of the unit cell is -0.000003 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= 5661 The rms potential error without charges in kcal/mol is= 4.29657 The rms potential error with partial charges in kcal/mol is= 0.84857 The RRMSE value at monopole order= 0.19750 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.85477 The RRMSE value at monopole order with cloud penetration is= 0.19894 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32161 The RRMSE value at dipole order= 0.07485 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31580 The RRMSE value at dipole order with cloud penetration= 0.07350 ****************************************************** 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.