106 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.005000 0.000000 0.000000 }, { -4.502420 10.218012 0.000000 }, { 0.000000 -5.764914 15.643572 }] Zn -1.753309 2.708953 11.458760 0.837902 Zn 2.749162 -1.138312 12.006598 0.839878 Zn 6.255889 1.744145 4.184812 0.837902 Zn 1.753418 5.591410 3.636974 0.839878 Zn 2.234591 -4.323685 11.732679 1.094251 Zn 6.770409 -1.441228 3.910893 1.094251 H 5.951448 2.861195 7.319627 0.128680 H 2.837544 6.365909 6.626617 0.129909 H 3.935258 6.123387 8.682182 0.120220 H 5.472369 3.189647 1.764595 0.377854 H 3.386816 3.886663 1.919466 0.072449 H 2.735735 1.485082 1.598773 0.164497 H 3.394902 1.080944 3.000437 0.167834 H 2.035154 1.924220 2.969150 0.146102 H -0.927445 4.191266 12.749511 0.586163 H 1.448941 4.474360 0.502159 0.128566 H 7.339987 0.969646 1.195169 0.129091 H 8.437692 -4.552746 14.783176 0.119902 H 0.969888 4.145908 6.057191 0.379109 H -1.115675 3.448892 5.902320 0.072910 H -1.766717 5.850473 6.223013 0.164312 H -1.107552 6.254611 4.821349 0.167630 H -2.467314 5.411335 4.852636 0.147044 H 3.574995 -2.620625 10.715847 0.585746 H -1.448868 1.591903 8.323945 0.128680 H 1.665036 -1.912811 9.016955 0.129910 H 0.567322 -1.670289 6.961390 0.120220 H -0.969789 1.263451 13.878977 0.377854 H 1.115764 0.566435 13.724106 0.072449 H 1.766845 2.968016 14.044799 0.164498 H 1.107678 3.372154 12.643135 0.167832 H 2.467426 2.528878 12.674422 0.146102 H 5.430025 0.261832 2.894061 0.586162 H 3.053639 -0.021262 15.141413 0.128565 H -2.837407 3.483452 14.448403 0.129092 H -3.935112 9.005844 0.860396 0.119902 H 3.532692 0.307190 9.586381 0.379109 H 5.618255 1.004206 9.741252 0.072910 H 6.269297 -1.397375 9.420559 0.164313 H 5.610132 -1.801513 10.822223 0.167629 H 6.969894 -0.958237 10.790936 0.147044 H 0.927585 7.073723 4.927725 0.585745 C 5.348118 3.580133 7.171013 -0.197941 C -3.254345 4.375850 9.492519 0.604196 C 5.055466 4.503049 8.176895 -0.048938 C 3.474193 5.672910 6.765845 -0.171966 C 4.726771 3.756267 5.955508 0.156164 C 4.033379 3.658712 3.907764 0.292155 C 3.792960 4.764875 5.758399 0.147970 C 4.125257 5.520094 7.973529 -0.115671 C 3.767724 3.182110 2.517051 0.167757 C 2.894228 1.774382 2.521744 -0.475202 C 0.845601 3.755422 0.650773 -0.196837 C 1.248111 -2.805209 13.972839 0.605878 C 0.552928 -2.932408 15.288463 -0.050485 C 7.976645 1.662645 1.055941 -0.172274 C 0.224258 3.579288 1.866278 0.155151 C -0.469120 3.676843 3.914022 0.295310 C -0.709568 2.570680 2.063387 0.146645 C -0.377296 -3.949453 15.491829 -0.113613 C -0.734760 4.153445 5.304735 0.164512 C -1.608234 5.561173 5.300042 -0.475192 C -0.845538 0.872965 8.472559 -0.197941 C 7.756925 0.077248 6.151053 0.604196 C -0.552886 -0.049951 7.466677 -0.048938 C 1.028387 -1.219812 8.877727 -0.171966 C -0.224191 0.696831 9.688064 0.156164 C 0.469201 0.794386 11.735808 0.292155 C 0.709620 -0.311777 9.885173 0.147970 C 0.377323 -1.066996 7.670043 -0.115671 C 0.734856 1.270988 13.126521 0.167757 C 1.608352 2.678716 13.121828 -0.475202 C 3.656979 0.697676 14.992799 -0.196836 C 3.254469 7.258307 1.670733 0.605878 C 3.949652 7.385506 0.355109 -0.050485 C -3.474065 2.790453 14.587631 -0.172275 C 4.278322 0.873810 13.777294 0.155151 C 4.971700 0.776255 11.729550 0.295310 C 5.212148 1.882418 13.580185 0.146645 C 4.879876 8.402551 0.151743 -0.113613 C 5.237340 0.299653 10.338837 0.164512 C 6.110814 -1.108075 10.343530 -0.475192 N 4.875345 3.048465 4.754082 -0.417484 N 3.335501 4.680378 4.434953 -0.444468 N 0.372849 4.287090 3.067704 -0.418347 N -1.167017 2.655177 3.386833 -0.443555 N -0.372765 1.404633 10.889490 -0.417484 N 1.167079 -0.227280 11.208619 -0.444468 N 4.129731 0.166008 12.575868 -0.418347 N 5.669597 1.797921 12.256739 -0.443555 O -3.501973 5.271527 10.356045 -0.589375 O -1.212003 4.394556 12.214501 -1.105893 O -2.453808 3.434053 9.680242 -0.555455 O 4.940169 2.590595 2.014892 -0.524620 O 1.000464 -3.700886 13.109313 -0.590448 O 3.290437 -2.823915 11.250857 -1.107024 O 2.048663 -1.863412 13.785116 -0.556052 O 0.437697 4.744960 5.806894 -0.524947 O 8.004553 -0.818429 5.287527 -0.589374 O 5.714583 0.058542 3.429071 -1.105893 O 6.956388 1.019045 5.963330 -0.555455 O -0.437589 1.862503 13.628680 -0.524620 O 3.502116 8.153984 2.534259 -0.590448 O 1.212143 7.277013 4.392715 -1.107023 O 2.453917 6.316510 1.858456 -0.556052 O 4.064883 -0.291862 9.836678 -0.524947 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 Zn -1.753309 2.708953 11.458760 0.837902 93.026324 0.18945098E+04 0.60462752E+05 16.748088 14.210946 0.327743 1.959791 0.997529 46.911141 128.179891 0.480103 0.399743 -1.144291 0.014230 0.087470 -0.024711 0.092001 0.033522 0.025459 0.040098 -0.029419 0.190661 -0.068388 -0.021642 0.090030 19.215554 19.997310 -2.521193 -1.406884 22.988459 -1.473245 14.660894 -0.000003 2 Zn 2.749162 -1.138312 12.006598 0.839878 92.836529 0.18894200E+04 0.60258455E+05 16.725878 14.191902 0.328210 1.960393 0.997446 46.853072 127.967656 0.480433 0.399746 -1.144313 0.013675 -0.087519 0.024917 0.092018 -0.033756 -0.025707 0.038870 -0.028663 0.191642 -0.068613 -0.020887 0.089500 19.189977 19.970800 2.510308 1.406559 22.957141 -1.470344 14.641990 -0.000003 3 Zn 6.255889 1.744145 4.184812 0.837902 93.026327 0.18945099E+04 0.60462755E+05 16.748089 14.210946 0.327743 1.959791 0.997529 46.911142 128.179893 0.480103 0.399743 -1.144291 -0.014231 -0.087470 0.024711 0.092001 0.033522 0.025459 0.040098 -0.029418 0.190661 -0.068388 -0.021642 0.090030 19.215554 19.997309 -2.521195 -1.406884 22.988461 -1.473245 14.660893 -0.000003 4 Zn 1.753418 5.591410 3.636974 0.839878 92.836540 0.18894204E+04 0.60258471E+05 16.725879 14.191903 0.328210 1.960393 0.997446 46.853077 127.967672 0.480433 0.399746 -1.144313 -0.013675 0.087519 -0.024917 0.092018 -0.033756 -0.025707 0.038870 -0.028663 0.191642 -0.068613 -0.020887 0.089500 19.189978 19.970802 2.510308 1.406559 22.957139 -1.470344 14.641991 -0.000003 5 Zn 2.234591 -4.323685 11.732679 1.094251 75.482664 0.13978713E+04 0.41336323E+05 14.777818 12.328001 0.145838 1.962791 0.998568 41.079012 107.947362 0.508033 0.407708 -1.138972 0.033829 0.001298 -0.000284 0.033855 0.000851 -0.000324 0.007637 0.048899 -0.114262 -0.039787 -0.003722 0.043508 17.157689 11.125883 0.000893 -0.000872 25.302745 3.481041 15.044439 -0.000002 6 Zn 6.770409 -1.441228 3.910893 1.094251 75.482678 0.13978716E+04 0.41336336E+05 14.777820 12.328002 0.145838 1.962791 0.998568 41.079017 107.947378 0.508033 0.407708 -1.138972 -0.033829 -0.001298 0.000284 0.033855 0.000851 -0.000324 0.007637 0.048899 -0.114261 -0.039787 -0.003722 0.043508 17.157691 11.125884 0.000886 -0.000868 25.302747 3.481042 15.044441 -0.000002 7 H 5.951448 2.861195 7.319627 0.128680 1.075868 0.76450419E+01 0.75170191E+02 1.802449 1.663135 -1.414066 2.204428 0.993950 3.857318 11.272387 0.459128 1.356771 -0.689685 0.019641 -0.027662 0.005397 0.034352 -0.003096 0.004943 -0.001603 -0.004619 -0.006871 -0.006785 0.000026 0.006759 1.882399 1.890801 -0.563103 0.120724 2.058305 -0.197181 1.698090 0.000001 8 H 2.837544 6.365909 6.626617 0.129909 1.108624 0.80121839E+01 0.78943110E+02 1.795761 1.675207 -0.999456 2.413326 0.997358 3.499496 9.919303 0.473288 1.313462 -0.702050 -0.023699 0.029508 -0.002425 0.037924 -0.016196 0.002124 0.008005 -0.002453 0.008974 -0.019930 0.003545 0.016385 1.852778 1.947303 -0.500229 0.181709 2.065926 -0.059556 1.545105 -0.000002 9 H 3.935258 6.123387 8.682182 0.120220 1.153330 0.84266672E+01 0.83379720E+02 1.778421 1.667318 -1.111147 2.352131 0.996714 3.495447 9.661076 0.500368 1.237122 -0.718629 -0.010478 0.025457 0.030121 0.040806 -0.014076 -0.003062 0.008379 -0.002917 0.010854 -0.016585 -0.000839 0.017424 1.830672 1.487870 -0.179179 -0.074552 1.953591 0.484210 2.050554 -0.000003 10 H 5.472369 3.189647 1.764595 0.377854 0.503450 0.31808944E+01 0.25170594E+02 1.116120 1.101534 -1.170294 2.476388 0.999911 2.265195 5.978189 0.541108 1.430468 -0.679238 0.019588 0.024383 -0.012097 0.033535 0.005713 -0.010909 -0.006292 -0.010142 -0.040040 -0.019389 0.001413 0.017977 1.117606 1.302367 0.125034 -0.129028 1.037544 -0.079576 1.012905 -0.000002 11 H 3.386816 3.886663 1.919466 0.072449 1.174029 0.89891327E+01 0.91375229E+02 1.869358 1.769790 -1.111179 2.326486 0.994613 3.967939 11.514963 0.461146 1.306642 -0.701258 -0.018574 0.033792 -0.038549 0.054524 -0.002914 -0.003631 -0.006307 0.002666 0.023156 -0.010041 -0.000662 0.010703 1.930650 1.829713 -0.339411 0.379355 1.998829 -0.443131 1.963407 0.000000 12 H 2.735735 1.485082 1.598773 0.164497 0.964047 0.71716631E+01 0.67828922E+02 1.560311 1.523324 -0.910837 2.460403 0.999238 3.141415 8.355682 0.533722 1.213377 -0.725620 -0.001689 -0.007211 -0.016676 0.018247 0.005160 -0.000235 0.001782 -0.006209 0.016652 -0.008879 0.002576 0.006303 1.570697 1.400395 0.067890 0.234483 1.382542 0.241883 1.929154 -0.000001 13 H 3.394902 1.080944 3.000437 0.167834 0.944047 0.68338994E+01 0.63894391E+02 1.539836 1.486014 -1.052398 2.402339 0.997651 3.128158 8.287409 0.540634 1.211737 -0.725470 0.010067 -0.016676 0.007497 0.020871 -0.000425 0.000076 -0.002443 -0.004459 -0.015454 -0.005719 0.000310 0.005409 1.554261 1.645360 -0.304277 0.244583 1.634904 -0.225318 1.382517 -0.000004 14 H 2.035154 1.924220 2.969150 0.146102 1.046031 0.80127376E+01 0.78610347E+02 1.695124 1.646968 -1.089778 2.359995 0.997941 3.472066 9.683145 0.491798 1.269464 -0.711115 -0.016750 0.002737 0.010088 0.019744 0.000678 -0.007573 0.003225 0.005941 -0.005675 -0.008539 -0.000734 0.009273 1.707207 2.242418 -0.159232 -0.252197 1.411764 0.063553 1.467438 -0.000000 15 H -0.927445 4.191266 12.749511 0.586163 0.166077 0.75757923E+00 0.42860318E+01 0.583303 0.579812 -1.669100 2.431034 0.999849 1.375700 3.311320 0.650580 1.664096 -0.639048 0.007485 0.000212 0.009731 0.012279 0.001015 0.005487 0.002342 0.000195 0.019197 -0.005611 -0.003808 0.009419 0.584126 0.584019 -0.026401 0.033575 0.584532 -0.024739 0.583826 -0.000001 16 H 1.448941 4.474360 0.502159 0.128566 1.077113 0.76556066E+01 0.75299547E+02 1.803649 1.664122 -1.415476 2.203531 0.993883 3.860213 11.282505 0.459062 1.356508 -0.689723 0.019718 0.027914 -0.005624 0.034635 0.002935 -0.004858 -0.001428 -0.004808 -0.007131 -0.006771 0.000243 0.006529 1.883721 1.892179 0.563760 -0.120864 2.059814 -0.197415 1.699171 0.000001 17 H 7.339987 0.969646 1.195169 0.129091 1.111363 0.80352633E+01 0.79214759E+02 1.797407 1.676581 -0.999837 2.413094 0.997362 3.503322 9.927722 0.473609 1.311838 -0.702380 -0.023754 -0.029751 0.002206 0.038135 0.016157 -0.002140 0.007963 -0.002385 0.008793 -0.019862 0.003525 0.016337 1.854558 1.949237 0.501078 -0.181953 2.068097 -0.059627 1.546341 -0.000002 18 H 8.437692 -4.552746 14.783176 0.119902 1.152279 0.84151715E+01 0.83215044E+02 1.775296 1.664594 -1.101394 2.355845 0.996815 3.492263 9.640800 0.501629 1.234766 -0.719166 -0.010512 -0.025691 -0.030305 0.041096 0.014082 0.003026 0.008214 -0.002551 0.010843 -0.016557 -0.000707 0.017264 1.827338 1.485521 0.178653 0.074376 1.949906 0.482874 2.046588 -0.000003 19 H 0.969888 4.145908 6.057191 0.379109 0.502167 0.31702347E+01 0.25064264E+02 1.113981 1.099483 -1.171551 2.476424 0.999908 2.260963 5.963678 0.541784 1.429936 -0.679326 0.019626 -0.023831 0.012134 0.033171 -0.005649 0.010724 -0.006310 -0.010229 -0.040247 -0.019311 0.001397 0.017914 1.115448 1.299576 -0.124637 0.128580 1.035683 -0.079321 1.011085 -0.000002 20 H -1.115675 3.448892 5.902320 0.072910 1.173169 0.89811593E+01 0.91271736E+02 1.868343 1.768922 -1.109446 2.327180 0.994694 3.965187 11.504660 0.461303 1.306520 -0.701291 -0.018242 -0.033554 0.038496 0.054227 0.002855 0.003772 -0.006255 0.003232 0.022605 -0.010077 -0.000487 0.010565 1.929546 1.828667 0.339022 -0.378945 1.997686 -0.442705 1.962286 0.000000 21 H -1.766717 5.850473 6.223013 0.164312 0.963750 0.71682874E+01 0.67782843E+02 1.559328 1.522432 -0.907210 2.461931 0.999225 3.140980 8.351168 0.534208 1.212528 -0.725813 -0.001835 0.007167 0.016610 0.018183 -0.005456 0.000210 0.001869 -0.006026 0.016637 -0.009094 0.002696 0.006398 1.569677 1.399495 -0.067767 -0.233964 1.381824 0.241733 1.927713 -0.000001 22 H -1.107552 6.254611 4.821349 0.167630 0.943162 0.68229623E+01 0.63739624E+02 1.535777 1.482278 -0.985651 2.431988 0.998201 3.126614 8.268475 0.542940 1.207585 -0.726400 0.010497 0.017062 -0.007729 0.021472 0.000349 -0.000087 -0.002407 -0.005009 -0.014898 -0.005518 -0.000044 0.005562 1.550119 1.640999 0.303111 -0.243521 1.630333 -0.224284 1.379026 -0.000004 23 H -2.467314 5.411335 4.852636 0.147044 1.046768 0.80242568E+01 0.78788203E+02 1.699275 1.650873 -1.106616 2.352865 0.997858 3.475337 9.710972 0.489774 1.273660 -0.710198 -0.016264 -0.002969 -0.009535 0.019085 -0.000918 0.007693 0.003051 0.005808 -0.006255 -0.008693 -0.000588 0.009281 1.711421 2.248640 0.159588 0.253042 1.414866 0.063739 1.470758 -0.000000 24 H 3.574995 -2.620625 10.715847 0.585746 0.165839 0.75644860E+00 0.42792137E+01 0.583559 0.580074 -1.670447 2.430705 0.999849 1.375745 3.314240 0.649087 1.668086 -0.638490 0.007282 -0.000682 -0.009750 0.012188 -0.001069 -0.005507 0.002255 0.000135 0.019002 -0.005634 -0.003728 0.009363 0.584383 0.584284 0.026396 -0.033555 0.584825 -0.024712 0.584039 -0.000001 25 H -1.448868 1.591903 8.323945 0.128680 1.075868 0.76450499E+01 0.75170286E+02 1.802450 1.663136 -1.414067 2.204428 0.993950 3.857320 11.272393 0.459128 1.356771 -0.689685 -0.019641 0.027662 -0.005397 0.034352 -0.003096 0.004943 -0.001603 -0.004619 -0.006871 -0.006785 0.000026 0.006759 1.882399 1.890802 -0.563103 0.120724 2.058306 -0.197181 1.698090 0.000001 26 H 1.665036 -1.912811 9.016955 0.129910 1.108623 0.80121744E+01 0.78942989E+02 1.795759 1.675206 -0.999455 2.413326 0.997358 3.499494 9.919294 0.473288 1.313461 -0.702051 0.023699 -0.029508 0.002425 0.037924 -0.016196 0.002124 0.008005 -0.002453 0.008974 -0.019930 0.003545 0.016385 1.852776 1.947301 -0.500228 0.181709 2.065923 -0.059556 1.545103 -0.000002 27 H 0.567322 -1.670289 6.961390 0.120220 1.153330 0.84266670E+01 0.83379720E+02 1.778421 1.667318 -1.111147 2.352132 0.996714 3.495447 9.661077 0.500367 1.237122 -0.718629 0.010478 -0.025457 -0.030121 0.040806 -0.014076 -0.003062 0.008379 -0.002917 0.010854 -0.016585 -0.000839 0.017424 1.830672 1.487870 -0.179180 -0.074552 1.953591 0.484211 2.050555 -0.000003 28 H -0.969789 1.263451 13.878977 0.377854 0.503450 0.31808965E+01 0.25170612E+02 1.116120 1.101534 -1.170294 2.476388 0.999911 2.265196 5.978190 0.541108 1.430467 -0.679238 -0.019588 -0.024383 0.012097 0.033535 0.005713 -0.010909 -0.006292 -0.010142 -0.040040 -0.019389 0.001413 0.017977 1.117605 1.302367 0.125034 -0.129028 1.037544 -0.079576 1.012905 -0.000002 29 H 1.115764 0.566435 13.724106 0.072449 1.174029 0.89891327E+01 0.91375229E+02 1.869358 1.769790 -1.111179 2.326486 0.994613 3.967939 11.514963 0.461146 1.306642 -0.701258 0.018574 -0.033792 0.038549 0.054524 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36.201896 0.46016153E+03 0.10981918E+05 9.460287 7.152761 0.141913 2.015888 0.999242 30.020773 87.183084 0.615559 0.416935 -1.063019 0.016939 0.008032 0.014064 0.023436 -0.016005 0.000573 -0.003323 -0.004272 -0.002381 -0.015957 -0.001054 0.017012 10.738700 8.655909 -2.901879 2.402073 9.724415 2.284335 13.835777 -0.000002 47 C 4.726771 3.756267 5.955508 0.156164 34.087414 0.37366755E+03 0.84818610E+04 9.324020 6.565392 -0.166106 1.960972 0.999620 26.206665 74.696152 0.623782 0.432581 -1.051228 0.036284 -0.063027 -0.042548 0.084258 -0.001977 0.006423 0.029130 -0.034033 0.045853 -0.027879 -0.013910 0.041789 11.365793 8.901025 -2.487242 3.808404 7.534121 1.013828 17.662233 0.000001 48 C 4.033379 3.658712 3.907764 0.292155 29.142997 0.34610899E+03 0.77226700E+04 8.543029 6.410569 -0.054097 2.001610 0.999501 25.232007 71.770264 0.616510 0.445258 -1.041583 -0.001446 0.002548 0.055204 0.055281 0.045381 -0.026914 -0.008448 -0.009809 -0.036350 -0.046796 -0.013303 0.060099 9.996792 8.102956 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0.998443 27.394519 70.517751 0.754180 0.346287 -1.152322 0.027462 -0.032369 -0.021498 0.047582 -0.023199 0.037191 0.041396 -0.005632 0.015294 -0.067997 0.020045 0.047952 9.494563 5.746191 0.045674 -1.295380 10.178245 4.960272 12.559252 -0.000004 104 O 1.212143 7.277013 4.392715 -1.107023 37.061051 0.67068143E+03 0.17102690E+05 8.971193 8.093992 -0.115953 1.959966 0.997165 32.224442 88.306390 0.655719 0.366303 -1.129065 0.024130 0.059183 -0.116024 0.132463 -0.041264 -0.026118 0.055078 -0.038882 0.059697 -0.057043 -0.031918 0.088961 9.683245 7.695302 1.846216 -1.121397 14.475627 -0.313251 6.878807 -0.000010 105 O 2.453917 6.316510 1.858456 -0.556052 37.247297 0.52102734E+03 0.12424990E+05 8.869842 7.067296 0.326285 2.168623 0.995649 27.167930 71.081781 0.714485 0.359482 -1.138829 -0.003658 0.030134 0.004656 0.030710 0.016117 0.002950 -0.038766 0.019331 -0.128860 -0.064109 0.019172 0.044937 10.258825 8.571840 4.737765 -2.616127 12.557917 -3.465558 9.646718 -0.000007 106 O 4.064883 -0.291862 9.836678 -0.524947 24.885543 0.39410004E+03 0.88101038E+04 6.760503 6.103057 0.109606 2.118865 0.996332 25.767360 66.389441 0.773058 0.354421 -1.136961 0.124111 0.033540 0.057049 0.140652 0.002857 0.092286 -0.030653 0.095865 -0.318623 -0.147132 0.010429 0.136702 7.117491 10.244584 0.837732 1.788142 5.491059 0.202357 5.616830 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000307 The total net atomic charge of the unit cell is -0.000000 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= 23468 The rms potential error without charges in kcal/mol is= 4.03015 The rms potential error with partial charges in kcal/mol is= 1.13931 The RRMSE value at monopole order= 0.28270 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.13412 The RRMSE value at monopole order with cloud penetration is= 0.28141 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40871 The RRMSE value at dipole order= 0.10141 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39931 The RRMSE value at dipole order with cloud penetration= 0.09908 ****************************************************** 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.