80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.156100 0.000000 0.000000 }, { 0.000000 12.284300 0.000000 }, { -3.303539 0.000000 14.310338 }] Cd 5.129623 11.354378 13.435976 0.985586 Cd 0.071168 5.212228 8.029531 0.985586 Cd 1.722938 0.929922 0.874362 0.985586 Cd 6.781393 7.072072 6.280807 0.985586 H 3.170386 2.004798 10.063030 0.131828 H 4.874636 4.751567 7.704686 0.132903 H 7.164041 2.232057 9.815461 0.120545 H 6.939799 0.889383 11.864701 0.438361 H 2.030406 8.146948 11.402477 0.131827 H 0.326156 10.893717 13.760821 0.132903 H -1.963250 8.374207 11.650046 0.120545 H -1.739008 7.031533 9.600806 0.438361 H 3.682175 10.279502 4.247308 0.131828 H 1.977925 7.532733 6.605652 0.132903 H -0.311480 10.052243 4.494877 0.120545 H -0.087238 11.394917 2.445637 0.438361 H 4.822155 4.137352 2.907861 0.131827 H 6.526405 1.390583 0.549517 0.132903 H 8.815811 3.910093 2.660292 0.120545 H 8.591569 5.252767 4.709532 0.438361 C 5.355189 0.843931 11.109115 0.624149 C 5.189615 1.933549 10.097374 -0.071546 C 3.935183 2.402809 9.715288 -0.080474 C 3.812266 3.455574 8.822323 0.010967 C 2.444307 3.980113 8.478875 0.567875 C 4.951882 4.046448 8.307151 -0.086434 C 6.211697 3.595615 8.683513 -0.019262 C 7.455541 4.252825 8.161186 0.607760 C 6.321032 2.540393 9.569323 -0.122748 C -0.154398 6.986081 10.356392 0.624149 C 0.011177 8.075699 11.368133 -0.071546 C 1.265608 8.544959 11.750219 -0.080474 C 1.388525 9.597724 12.643184 0.010967 C 2.756485 10.122263 12.986632 0.567875 C 0.248910 10.188598 13.158356 -0.086434 C -1.010906 9.737765 12.781994 -0.019262 C -2.254750 10.394975 13.304321 0.607760 C -1.120240 8.682543 11.896184 -0.122748 C 1.497372 11.440369 3.201223 0.624149 C 1.662946 10.350751 4.212964 -0.071546 C 2.917378 9.881491 4.595050 -0.080475 C 3.040295 8.828726 5.488015 0.010967 C 4.408254 8.304187 5.831463 0.567875 C 1.900679 8.237852 6.003187 -0.086434 C 0.640864 8.688685 5.626825 -0.019262 C -0.602980 8.031475 6.149152 0.607760 C 0.531529 9.743907 4.741015 -0.122748 C 7.006959 5.298219 3.953946 0.624149 C 6.841384 4.208601 2.942205 -0.071546 C 5.586953 3.739341 2.560119 -0.080474 C 5.464036 2.686576 1.667154 0.010967 C 4.096076 2.162037 1.323706 0.567875 C 6.603651 2.095702 1.151982 -0.086434 C 7.863467 2.546535 1.528344 -0.019262 C 9.107311 1.889325 1.006017 0.607760 C 7.972801 3.601757 2.414154 -0.122748 O 4.335699 0.447149 11.733046 -0.448224 O 6.496054 0.383270 11.345236 -0.508864 O -1.606971 3.891666 8.654892 -0.529326 O 7.369443 5.093071 7.253910 -0.638800 O 2.348959 4.884238 7.611669 -0.553120 O 1.453890 3.530508 9.095651 -0.561176 O 0.865092 6.589299 9.732461 -0.448224 O -1.295263 6.525420 10.120271 -0.508863 O 6.807762 10.033816 12.810615 -0.529326 O -2.168652 11.235221 14.211597 -0.638800 O 2.851833 11.026388 13.853838 -0.553120 O 3.746901 9.672658 12.369856 -0.561176 O 2.516862 11.837151 2.577292 -0.448224 O 0.356507 11.901030 2.965102 -0.508864 O 8.459532 8.392634 5.655446 -0.529326 O -0.516882 7.191229 7.056428 -0.638800 O 4.503602 7.400062 6.698669 -0.553120 O 5.398671 8.753792 5.214687 -0.561176 O 5.987469 5.695001 4.577877 -0.448224 O 8.147824 5.758880 4.190067 -0.508864 O 0.044799 2.250484 1.499723 -0.529326 O 9.021213 1.049079 0.098741 -0.638800 O 4.000728 1.257912 0.456500 -0.553120 O 3.105660 2.611642 1.940482 -0.561176 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 Cd 5.129623 11.354378 13.435976 0.985586 151.884666 0.37763852E+04 0.13900532E+06 21.802647 19.162826 0.750266 1.954684 0.999591 76.569580 203.865721 0.456328 0.364648 -1.206268 -0.008091 0.033062 -0.009057 0.035222 -0.018953 0.004749 0.023691 -0.064641 0.140505 -0.062020 0.003660 0.058359 24.803353 31.724723 2.598680 3.095247 23.846767 0.875361 18.838570 0.000002 2 Cd 0.071168 5.212228 8.029531 0.985586 151.884664 0.37763855E+04 0.13900533E+06 21.802647 19.162826 0.750266 1.954684 0.999591 76.569582 203.865726 0.456328 0.364648 -1.206268 0.008091 0.033062 0.009057 0.035222 0.018953 0.004749 -0.023692 -0.064641 0.140505 -0.062020 0.003660 0.058360 24.803352 31.724716 -2.598674 3.095245 23.846767 -0.875361 18.838572 0.000002 3 Cd 1.722938 0.929922 0.874362 0.985586 151.884657 0.37763849E+04 0.13900530E+06 21.802646 19.162825 0.750266 1.954684 0.999591 76.569580 203.865716 0.456328 0.364648 -1.206268 0.008091 -0.033062 0.009057 0.035222 -0.018953 0.004749 0.023691 -0.064641 0.140505 -0.062020 0.003660 0.058359 24.803352 31.724722 2.598680 3.095246 23.846765 0.875361 18.838568 0.000001 4 Cd 6.781393 7.072072 6.280807 0.985586 151.884653 0.37763851E+04 0.13900531E+06 21.802646 19.162825 0.750266 1.954684 0.999591 76.569579 203.865715 0.456328 0.364648 -1.206268 -0.008091 -0.033062 -0.009057 0.035222 0.018953 0.004749 -0.023692 -0.064641 0.140505 -0.062020 0.003660 0.058360 24.803350 31.724711 -2.598675 3.095246 23.846768 -0.875362 18.838572 0.000002 5 H 3.170386 2.004798 10.063030 0.131828 1.166119 0.86704413E+01 0.85966655E+02 1.762025 1.670918 -1.188683 2.329739 0.996354 3.372017 9.175482 0.511584 1.207536 -0.726683 -0.036318 -0.017509 0.015676 0.043259 0.011054 -0.006776 -0.000647 0.005405 -0.011745 -0.011558 -0.003555 0.015113 1.789510 2.073657 0.229023 -0.198296 1.685754 -0.278627 1.609118 -0.000001 6 H 4.874636 4.751567 7.704686 0.132903 1.016058 0.72276548E+01 0.69969522E+02 1.734766 1.620465 -1.306683 2.277486 0.994101 3.618833 10.441679 0.464388 1.362427 -0.690014 -0.007438 0.030115 -0.027180 0.041243 -0.001788 0.000400 -0.005626 -0.010003 0.012976 -0.007510 -0.001879 0.009390 1.792453 1.617018 -0.044200 0.005392 1.944218 -0.529303 1.816123 -0.000001 7 H 7.164041 2.232057 9.815461 0.120545 1.110475 0.81944111E+01 0.79802140E+02 1.671942 1.596615 -1.154291 2.331962 0.997015 3.357262 8.941331 0.539132 1.166578 -0.735788 0.039280 -0.010872 0.003589 0.040914 -0.008998 0.005210 -0.000226 0.017263 -0.014496 -0.010731 -0.005303 0.016034 1.693331 2.019740 -0.165708 0.124878 1.566913 -0.233280 1.493342 -0.000001 8 H 6.939799 0.889383 11.864701 0.438361 0.442538 0.26936939E+01 0.20590200E+02 1.062610 1.045122 -1.241061 2.499229 0.999845 2.036357 5.403329 0.526959 1.520606 -0.664307 0.022371 0.016576 0.017690 0.032987 0.002806 0.010408 0.010176 0.006953 -0.033699 -0.019069 0.002205 0.016865 1.067145 1.106937 0.070870 0.178856 0.979855 0.046027 1.114641 -0.000000 9 H 2.030406 8.146948 11.402477 0.131827 1.166120 0.86704531E+01 0.85966810E+02 1.762028 1.670920 -1.188682 2.329739 0.996354 3.372018 9.175490 0.511583 1.207538 -0.726682 0.036318 -0.017509 -0.015676 0.043259 -0.011054 -0.006776 0.000647 0.005405 -0.011745 -0.011557 -0.003555 0.015113 1.789512 2.073661 -0.229024 -0.198296 1.685756 0.278627 1.609119 -0.000001 10 H 0.326156 10.893717 13.760821 0.132903 1.016059 0.72276569E+01 0.69969541E+02 1.734766 1.620465 -1.306683 2.277486 0.994101 3.618833 10.441676 0.464389 1.362426 -0.690014 0.007438 0.030115 0.027180 0.041243 0.001788 0.000400 0.005626 -0.010003 0.012976 -0.007510 -0.001879 0.009390 1.792453 1.617018 0.044200 0.005392 1.944218 0.529303 1.816123 -0.000001 11 H -1.963250 8.374207 11.650046 0.120545 1.110476 0.81944243E+01 0.79802318E+02 1.671945 1.596618 -1.154291 2.331962 0.997015 3.357263 8.941343 0.539131 1.166580 -0.735787 -0.039280 -0.010872 -0.003589 0.040914 0.008998 0.005210 0.000226 0.017263 -0.014496 -0.010731 -0.005303 0.016034 1.693335 2.019744 0.165708 0.124878 1.566915 0.233281 1.493344 -0.000001 12 H -1.739008 7.031533 9.600806 0.438361 0.442538 0.26936932E+01 0.20590197E+02 1.062610 1.045122 -1.241061 2.499229 0.999845 2.036357 5.403332 0.526959 1.520608 -0.664307 -0.022371 0.016576 -0.017690 0.032987 -0.002806 0.010408 -0.010176 0.006953 -0.033699 -0.019069 0.002205 0.016865 1.067145 1.106938 -0.070870 0.178856 0.979856 -0.046027 1.114642 -0.000000 13 H 3.682175 10.279502 4.247308 0.131828 1.166119 0.86704397E+01 0.85966633E+02 1.762025 1.670917 -1.188682 2.329739 0.996354 3.372017 9.175481 0.511584 1.207536 -0.726683 0.036318 0.017509 -0.015676 0.043259 0.011054 -0.006776 -0.000647 0.005404 -0.011745 -0.011558 -0.003555 0.015113 1.789509 2.073656 0.229023 -0.198296 1.685754 -0.278626 1.609117 -0.000001 14 H 1.977925 7.532733 6.605652 0.132903 1.016058 0.72276518E+01 0.69969486E+02 1.734766 1.620465 -1.306683 2.277486 0.994101 3.618832 10.441676 0.464388 1.362427 -0.690014 0.007438 -0.030115 0.027180 0.041243 -0.001788 0.000400 -0.005626 -0.010003 0.012976 -0.007510 -0.001879 0.009390 1.792453 1.617018 -0.044200 0.005392 1.944218 -0.529303 1.816123 -0.000001 15 H -0.311480 10.052243 4.494877 0.120545 1.110475 0.81944142E+01 0.79802186E+02 1.671943 1.596616 -1.154291 2.331962 0.997015 3.357262 8.941335 0.539132 1.166579 -0.735787 -0.039280 0.010872 -0.003589 0.040914 -0.008998 0.005210 -0.000226 0.017263 -0.014496 -0.010731 -0.005303 0.016034 1.693333 2.019742 -0.165708 0.124878 1.566914 -0.233281 1.493343 -0.000001 16 H -0.087238 11.394917 2.445637 0.438361 0.442538 0.26936939E+01 0.20590200E+02 1.062610 1.045122 -1.241061 2.499229 0.999845 2.036357 5.403329 0.526959 1.520606 -0.664307 -0.022371 -0.016576 -0.017690 0.032987 0.002806 0.010408 0.010176 0.006953 -0.033699 -0.019069 0.002205 0.016865 1.067145 1.106937 0.070870 0.178856 0.979855 0.046027 1.114641 -0.000000 17 H 4.822155 4.137352 2.907861 0.131827 1.166120 0.86704508E+01 0.85966773E+02 1.762027 1.670919 -1.188682 2.329739 0.996354 3.372018 9.175486 0.511584 1.207537 -0.726682 -0.036318 0.017509 0.015676 0.043259 -0.011054 -0.006776 0.000647 0.005404 -0.011745 -0.011558 -0.003555 0.015113 1.789511 2.073660 -0.229023 -0.198296 1.685755 0.278626 1.609118 -0.000001 18 H 6.526405 1.390583 0.549517 0.132903 1.016058 0.72276562E+01 0.69969535E+02 1.734766 1.620465 -1.306683 2.277486 0.994101 3.618833 10.441677 0.464389 1.362426 -0.690014 -0.007438 -0.030115 -0.027180 0.041243 0.001788 0.000400 0.005626 -0.010003 0.012976 -0.007510 -0.001879 0.009390 1.792453 1.617018 0.044200 0.005392 1.944218 0.529303 1.816123 -0.000001 19 H 8.815811 3.910093 2.660292 0.120545 1.110476 0.81944228E+01 0.79802295E+02 1.671944 1.596617 -1.154291 2.331962 0.997015 3.357263 8.941341 0.539131 1.166580 -0.735787 0.039280 0.010872 0.003589 0.040914 0.008998 0.005210 0.000226 0.017263 -0.014496 -0.010731 -0.005303 0.016034 1.693334 2.019743 0.165708 0.124878 1.566915 0.233281 1.493344 -0.000001 20 H 8.591569 5.252767 4.709532 0.438361 0.442538 0.26936935E+01 0.20590198E+02 1.062610 1.045122 -1.241061 2.499229 0.999845 2.036357 5.403331 0.526959 1.520607 -0.664307 0.022371 -0.016576 0.017690 0.032987 -0.002806 0.010408 -0.010176 0.006953 -0.033699 -0.019069 0.002205 0.016865 1.067145 1.106938 -0.070870 0.178856 0.979856 -0.046027 1.114642 -0.000000 21 C 5.355189 0.843931 11.109115 0.624149 22.961782 0.24104433E+03 0.49034373E+04 7.386578 5.453934 0.176292 2.129841 0.999824 21.018648 56.711884 0.650651 0.462758 -1.033666 0.046386 -0.093011 0.023898 0.106649 -0.012186 0.005996 0.100863 -0.039291 -0.046430 -0.098911 -0.010426 0.109338 8.964025 8.296067 -0.655183 0.152078 8.996444 -5.231345 9.599565 0.000000 22 C 5.189615 1.933549 10.097374 -0.071546 39.214804 0.43435895E+03 0.10079810E+05 9.771194 6.772809 0.187180 2.056148 0.999391 27.268183 74.699158 0.666473 0.396023 -1.091508 -0.023067 0.044432 -0.046983 0.068656 0.001134 -0.018326 0.001975 0.013547 -0.032895 -0.021308 -0.001032 0.022339 12.414681 11.600977 -0.603090 0.477639 13.147419 -7.908735 12.495646 -0.000004 23 C 3.935183 2.402809 9.715288 -0.080474 33.542671 0.41567110E+03 0.96946431E+04 9.165743 6.910614 -0.168269 1.926774 0.999348 28.964194 83.815115 0.609550 0.430839 -1.051780 0.018951 0.005420 -0.000798 0.019727 0.020542 -0.019310 0.056404 -0.009191 0.042274 -0.065831 0.002983 0.062848 10.700547 11.915270 -2.412572 2.039398 10.828078 -5.311470 9.358292 -0.000002 24 C 3.812266 3.455574 8.822323 0.010967 37.402418 0.40424230E+03 0.92411915E+04 9.621997 6.633104 0.102861 2.051848 0.999243 26.125966 71.724665 0.656443 0.408153 -1.080107 0.029845 -0.005007 0.007870 0.031268 0.008304 -0.009320 0.001458 -0.029433 0.041501 -0.026025 0.009842 0.016183 12.106092 17.513169 -2.645891 1.284776 10.258516 -4.436171 8.546589 -0.000004 25 C 2.444307 3.980113 8.478875 0.567875 24.899555 0.26289329E+03 0.54933206E+04 7.830036 5.715933 -0.080573 2.023049 0.999470 22.591655 62.824781 0.628962 0.466043 -1.026553 -0.035864 0.024755 -0.009175 0.044533 0.027215 0.001702 0.075193 -0.105651 0.077679 -0.076755 -0.034234 0.110989 9.458892 13.913774 -2.970121 0.980406 7.723890 -2.694343 6.739013 -0.000001 26 C 4.951882 4.046448 8.307151 -0.086434 34.164627 0.42668345E+03 0.10026455E+05 9.317109 7.029115 -0.091046 1.955544 0.999380 28.987653 84.465193 0.600258 0.434237 -1.048700 -0.003784 -0.011236 0.006036 0.013304 -0.014736 0.004026 0.037453 -0.074541 0.108638 -0.059687 -0.006718 0.066406 10.791654 16.268134 0.401395 -0.740364 8.313300 -3.243087 7.793528 0.000000 27 C 6.211697 3.595615 8.683513 -0.019262 38.165763 0.41486214E+03 0.95384516E+04 9.700773 6.685930 0.119894 2.049621 0.999318 26.532088 72.868749 0.659297 0.404065 -1.083646 -0.035198 -0.022775 0.011384 0.043442 -0.011170 0.006202 -0.002577 -0.004264 0.026167 -0.016154 0.002097 0.014058 12.252094 16.310458 2.960601 -2.311056 10.965064 -5.288620 9.480759 -0.000003 28 C 7.455541 4.252825 8.161186 0.607760 24.340127 0.24476168E+03 0.50342907E+04 7.705628 5.526058 -0.069273 2.031496 0.999337 22.152781 61.534075 0.636491 0.467863 -1.023433 0.045398 0.018127 -0.032793 0.058864 -0.030707 0.003956 0.079579 -0.102386 0.102058 -0.085139 -0.030530 0.115669 9.322764 12.208833 2.429113 -0.908368 7.809108 -3.439271 7.950350 -0.000001 29 C 6.321032 2.540393 9.569323 -0.122748 34.990198 0.43203515E+03 0.10156145E+05 9.335064 6.984318 -0.057902 1.944557 0.999526 29.732875 85.884430 0.615370 0.423409 -1.058226 -0.019392 0.009977 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0.11059313E+05 7.931073 6.674007 0.648441 2.252682 0.998125 27.419701 70.774384 0.747737 0.351736 -1.145646 -0.031422 -0.001346 -0.030502 0.043813 -0.013489 0.011317 -0.014551 -0.097088 0.035237 -0.057537 0.006432 0.051105 8.843367 8.578527 -2.289855 0.940224 9.474637 -3.578218 8.476936 0.000000 74 O 5.398671 8.753792 5.214687 -0.561176 29.482563 0.44259391E+03 0.10125405E+05 7.438126 6.391809 0.621771 2.237008 0.998665 27.411848 70.080554 0.773438 0.346157 -1.150467 -0.011393 -0.000832 -0.002620 0.011720 0.033652 -0.043503 0.036238 0.056117 -0.054651 -0.080254 0.016809 0.063446 8.133089 12.065507 -0.077044 -1.462171 6.376672 -1.082521 5.957087 -0.000003 75 O 5.987469 5.695001 4.577877 -0.448224 27.290103 0.40010710E+03 0.88950373E+04 7.098323 6.104929 0.717130 2.323201 0.998068 25.099139 62.556434 0.788712 0.349314 -1.151773 -0.036637 0.005113 0.002881 0.037104 -0.037361 -0.042187 -0.055829 -0.031569 0.069229 -0.091627 0.020429 0.071197 7.898488 7.818801 -2.061729 -2.287118 7.344477 3.175493 8.532186 -0.000001 76 O 8.147824 5.758880 4.190067 -0.508864 21.008857 0.30230289E+03 0.63351016E+04 5.976985 5.295218 0.437817 2.260696 0.996031 24.127264 60.517758 0.840307 0.347822 -1.140403 -0.048211 0.041292 -0.063981 0.090127 -0.003083 0.066347 -0.044375 0.080755 -0.114210 -0.092882 -0.004821 0.097702 6.425357 7.710133 1.682837 1.764929 5.823813 1.141142 5.742126 -0.000003 77 O 0.044799 2.250484 1.499723 -0.529326 31.369265 0.45153320E+03 0.10374341E+05 7.802017 6.474768 0.471205 2.202672 0.998796 26.832437 68.587955 0.765676 0.348169 -1.149615 -0.010231 0.015699 0.001729 0.018818 0.014039 0.039304 -0.030189 0.052548 -0.042079 -0.062033 0.006418 0.055615 8.798698 14.083025 -0.707446 1.638971 6.355983 0.753309 5.957087 -0.000003 78 O 9.021213 1.049079 0.098741 -0.638800 43.814325 0.63698055E+03 0.15980583E+05 9.826560 7.815866 0.335266 2.121053 0.998164 29.477473 79.233369 0.678860 0.359633 -1.138148 -0.028308 0.044169 0.020671 0.056388 0.025435 0.010995 -0.010078 -0.125624 0.115268 -0.088259 0.035202 0.053058 11.270491 7.908454 -0.688717 0.168106 12.022863 6.415819 13.880155 0.000001 79 O 4.000728 1.257912 0.456500 -0.553120 32.029260 0.47488397E+03 0.11059308E+05 7.931071 6.674006 0.648442 2.252682 0.998125 27.419700 70.774376 0.747737 0.351736 -1.145646 0.031422 -0.001346 0.030502 0.043813 0.013489 0.011317 0.014551 -0.097088 0.035237 -0.057537 0.006432 0.051105 8.843364 8.578525 2.289853 0.940222 9.474633 3.578216 8.476933 0.000000 80 O 3.105660 2.611642 1.940482 -0.561176 29.482566 0.44259388E+03 0.10125404E+05 7.438126 6.391809 0.621771 2.237008 0.998665 27.411851 70.080569 0.773438 0.346157 -1.150467 0.011393 -0.000832 0.002620 0.011720 -0.033652 -0.043503 -0.036238 0.056117 -0.054652 -0.080255 0.016809 0.063446 8.133089 12.065505 0.077044 -1.462172 6.376674 1.082523 5.957088 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000111 The total net atomic charge of the unit cell is -0.000002 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= 123616 The rms potential error without charges in kcal/mol is= 5.15181 The rms potential error with partial charges in kcal/mol is= 0.72308 The RRMSE value at monopole order= 0.14036 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72186 The RRMSE value at monopole order with cloud penetration is= 0.14012 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39562 The RRMSE value at dipole order= 0.07679 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38431 The RRMSE value at dipole order with cloud penetration= 0.07460 ****************************************************** 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.