74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.909300 0.000000 0.000000 }, { 4.168985 10.081289 0.000000 }, { 0.830032 0.554957 10.994756 }] Co 7.696707 4.129949 10.912185 0.841606 Co 9.565551 5.379452 5.579949 0.841599 Co 8.211610 6.506297 0.082571 0.829364 Co 6.342766 5.256794 5.414807 0.829293 Co 8.430995 4.155830 2.748689 0.765685 Co 7.477322 6.480416 8.246067 0.953997 H 9.197438 4.115830 0.412303 0.419277 H 10.259192 9.374204 0.711361 0.143186 H 10.891060 8.704039 5.369839 0.132801 H 7.460441 0.567910 4.340730 0.123560 H 8.175062 3.432274 5.085075 0.419275 H 2.910049 4.460592 4.786017 0.143191 H 3.287880 3.620580 0.127539 0.132801 H 12.117491 3.681597 1.156648 0.123563 H 6.710879 6.520416 10.582453 0.420707 H 5.649125 1.262042 10.283395 0.141944 H 5.017257 1.932207 5.624917 0.131458 H 8.447876 10.068336 6.654026 0.123298 H 7.733255 7.203972 5.909681 0.420756 H 12.998268 6.175654 6.208739 0.141941 H 12.620437 7.015666 10.867217 0.131452 H 3.790826 6.954649 9.838108 0.123298 C 9.833463 8.112178 2.312197 0.144042 C 10.354108 9.258234 1.629423 -0.174200 C 7.337554 1.394570 1.824030 0.588739 C 10.085356 7.902767 3.635966 0.136020 C 6.834743 0.097054 2.422145 -0.026506 C 10.758541 8.851761 4.461672 -0.166264 C 11.200693 9.992018 3.843767 -0.111101 C 4.238979 4.371725 3.185181 0.144046 C 2.980944 4.328562 3.867955 -0.174194 C 11.400535 4.111065 3.673348 0.588743 C 4.336235 4.058925 1.861412 0.136018 C 1.882419 4.079867 3.075233 -0.026509 C 3.202013 3.799492 1.035706 -0.166259 C 1.979332 3.826648 1.653611 -0.111103 C 6.074854 2.524068 8.682559 0.143494 C 5.554209 1.378012 9.365333 -0.177504 C 8.570763 9.241676 9.170726 0.594220 C 5.822961 2.733479 7.358790 0.135487 C 4.904589 0.457903 8.572611 -0.027498 C 5.149776 1.784485 6.533084 -0.169679 C 4.707624 0.644228 7.150989 -0.110586 C 11.669338 6.264521 7.809575 0.143496 C 12.927373 6.307684 7.126801 -0.177544 C 4.507782 6.525181 7.321408 0.594194 C 11.572082 6.577321 9.133344 0.135474 C 3.116598 6.556379 7.919523 -0.027492 C 12.706304 6.836754 9.959050 -0.169701 C 13.928985 6.809598 9.341145 -0.110590 N 9.222773 7.022621 1.817433 -0.239956 N 9.049556 6.194921 2.835548 -0.021871 N 9.565640 6.684393 3.984500 -0.247930 N 5.479215 4.519690 3.679945 -0.239953 N 6.310287 4.363456 2.661830 -0.021861 N 5.660744 4.073593 1.512878 -0.247921 N 6.685544 3.613625 9.177323 -0.239802 N 6.858761 4.441325 8.159208 -0.065446 N 6.342677 3.951853 7.010256 -0.244806 N 10.429102 6.116556 7.314811 -0.239848 N 9.598030 6.272790 8.332926 -0.065479 N 10.247573 6.562653 9.481878 -0.244823 O 8.473662 4.463423 0.747643 -0.824286 O 6.993898 1.672460 0.658586 -0.542312 O 8.066093 2.117992 2.594762 -0.526833 O 8.130443 4.233948 4.749735 -0.824309 O 11.275065 4.534833 4.838792 -0.542295 O 10.453609 3.714277 2.902616 -0.526824 O 7.434655 6.172823 10.247113 -0.885393 O 8.914419 8.963786 10.336170 -0.542858 O 7.842224 8.518254 8.399994 -0.564108 O 7.777874 6.402298 6.245021 -0.885290 O 4.633252 6.101413 6.155964 -0.542894 O 5.454708 6.921969 8.092140 -0.564197 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 Co 7.696707 4.129949 10.912185 0.841606 115.656379 0.23499531E+04 0.78229384E+05 17.817531 14.602254 0.582873 2.036382 0.995850 48.137190 129.306533 0.540734 0.340261 -1.205312 0.094545 0.015925 -0.004250 0.095971 0.092345 0.008861 -0.047340 -0.090149 -0.131362 -0.101312 -0.030700 0.132012 21.207308 15.572688 3.432982 2.513702 20.219223 -0.803406 27.830013 2.709739 2 Co 9.565551 5.379452 5.579949 0.841599 115.658280 0.23499968E+04 0.78230826E+05 17.817223 14.601983 0.583261 2.036486 0.995851 48.138613 129.308305 0.540764 0.340242 -1.205334 -0.050809 -0.081286 0.004233 0.095953 0.033479 -0.040347 0.026219 0.194245 -0.131429 -0.101228 -0.030769 0.131997 21.206953 21.965067 0.789444 0.218357 13.826357 2.629860 27.829437 2.709915 3 Co 8.211610 6.506297 0.082571 0.829364 116.904498 0.23818399E+04 0.79577531E+05 17.943612 14.703463 0.580115 2.032311 0.996047 48.443464 130.466101 0.538605 0.340375 -1.204922 -0.098450 -0.014338 0.004800 0.099604 0.086063 0.003958 -0.041948 -0.082999 -0.100447 -0.091370 -0.028367 0.119738 21.355424 15.700116 3.479586 2.511258 20.357876 -0.774676 28.008282 2.667779 4 Co 6.342766 5.256794 5.414807 0.829293 116.911255 0.23820081E+04 0.79584615E+05 17.944273 14.703958 0.580217 2.032319 0.996049 48.445074 130.471953 0.538597 0.340374 -1.204922 0.050866 0.085485 -0.004822 0.099590 0.031624 -0.037287 0.019601 0.180169 -0.100436 -0.091258 -0.028427 0.119686 21.356259 22.136310 0.818299 0.243549 13.923128 2.616979 28.009340 2.667588 5 Co 8.430995 4.155830 2.748689 0.765685 112.606679 0.20183570E+04 0.65235312E+05 19.221286 14.862968 0.523056 2.005745 0.995142 50.107412 136.357756 0.461718 0.410435 -1.140386 0.061269 -0.091637 0.000000 0.110232 -0.009186 -0.024094 -0.016114 -0.007583 0.465054 -0.090864 -0.067571 0.158435 24.521175 28.509258 7.439558 2.563058 22.356221 1.713699 22.698046 0.846986 6 Co 7.477322 6.480416 8.246067 0.953997 103.368898 0.18109741E+04 0.56697599E+05 17.967242 13.913420 0.705295 2.096174 0.994155 46.026790 121.378173 0.488053 0.400855 -1.152596 -0.061634 0.092356 -0.000117 0.111034 -0.058758 -0.037863 -0.023190 -0.049491 0.581848 -0.166197 -0.033230 0.199427 22.930706 26.704884 6.903430 2.294664 20.994594 1.534115 21.092641 2.874435 7 H 9.197438 4.115830 0.412303 0.419277 0.498570 0.32890483E+01 0.26839526E+02 1.223554 1.215987 -1.288384 2.463195 0.999242 2.344010 6.759069 0.445228 1.685850 -0.637465 0.030458 -0.013306 -0.010553 0.034872 -0.010059 -0.006914 0.005070 0.010040 -0.014387 -0.009216 -0.007779 0.016995 1.234077 1.364736 -0.043285 -0.090170 1.142450 -0.005764 1.195045 0.001528 8 H 10.259192 9.374204 0.711361 0.143186 1.052282 0.75784786E+01 0.74081670E+02 1.766554 1.653699 -1.281571 2.292979 0.994893 3.558343 10.245282 0.463036 1.353201 -0.692667 -0.002269 0.005026 -0.038402 0.038796 0.003948 -0.001836 -0.000741 -0.005818 0.033137 -0.010507 -0.000803 0.011310 1.811347 1.399021 0.028459 0.177682 1.641695 -0.154141 2.393325 0.000149 9 H 10.891060 8.704039 5.369839 0.132801 1.040739 0.74409558E+01 0.71775100E+02 1.705984 1.603548 -0.874544 2.478749 0.998990 3.346914 9.303182 0.489998 1.295885 -0.706348 0.008982 -0.002173 0.037072 0.038206 0.010169 0.006835 0.000097 -0.008645 0.031644 -0.017487 0.003958 0.013530 1.747577 1.355304 -0.024646 0.121472 1.532706 -0.191284 2.354722 -0.000028 10 H 7.460441 0.567910 4.340730 0.123560 1.089750 0.78710778E+01 0.76210588E+02 1.687945 1.594778 -0.973786 2.422745 0.998566 3.296008 8.875796 0.522068 1.211707 -0.725732 0.021154 0.026276 0.024399 0.041632 0.007501 0.012301 0.005068 -0.008479 0.027955 -0.016480 -0.002374 0.018854 1.725002 1.486152 0.337883 0.148522 2.042726 0.275016 1.646127 -0.000049 11 H 8.175062 3.432274 5.085075 0.419275 0.498598 0.32893064E+01 0.26842231E+02 1.223611 1.216043 -1.288459 2.463156 0.999242 2.344106 6.759480 0.445212 1.685874 -0.637461 0.000655 -0.033233 0.010551 0.034874 -0.003575 0.002041 -0.008328 -0.021316 -0.014393 -0.009214 -0.007782 0.016996 1.234135 1.144393 0.047861 -0.039789 1.362912 -0.081127 1.195101 0.001531 12 H 2.910049 4.460592 4.786017 0.143191 1.052303 0.75786607E+01 0.74083876E+02 1.766572 1.653714 -1.281643 2.292945 0.994892 3.558385 10.245424 0.463037 1.353192 -0.692668 -0.003777 0.004019 0.038401 0.038796 0.000740 -0.001389 -0.001414 0.009692 0.033133 -0.010504 -0.000805 0.011309 1.811365 1.626370 -0.065553 -0.074541 1.414373 0.223106 2.393352 0.000147 13 H 3.287880 3.620580 0.127539 0.132801 1.040735 0.74409248E+01 0.71774739E+02 1.705982 1.603546 -0.874535 2.478753 0.998990 3.346908 9.303167 0.489998 1.295887 -0.706348 -0.001424 -0.009128 -0.037072 0.038206 0.004146 0.002701 0.006279 0.020484 0.031645 -0.017487 0.003958 0.013529 1.747575 1.489389 -0.080095 -0.130343 1.398617 0.185350 2.354720 -0.000028 14 H 12.117491 3.681597 1.156648 0.123563 1.089757 0.78711485E+01 0.76211474E+02 1.687954 1.594787 -0.973798 2.422740 0.998566 3.296022 8.875857 0.522066 1.211709 -0.725731 -0.032365 -0.009506 -0.024400 0.041632 0.002317 0.009384 0.009430 0.016600 0.027956 -0.016480 -0.002374 0.018854 1.725011 2.200098 0.042645 0.310902 1.328797 0.032152 1.646137 -0.000049 15 H 6.710879 6.520416 10.582453 0.420707 0.496061 0.32709294E+01 0.26662258E+02 1.219970 1.212942 -1.285705 2.462768 0.999176 2.349808 6.778216 0.445493 1.686708 -0.637207 -0.029859 0.013442 0.010034 0.034248 -0.009508 -0.007454 0.005878 0.009719 -0.018002 -0.010216 -0.007255 0.017471 1.230559 1.357778 -0.040563 -0.087187 1.140796 -0.006979 1.193102 0.002646 16 H 5.649125 1.262042 10.283395 0.141944 1.057878 0.76293697E+01 0.74695396E+02 1.771588 1.658252 -1.283918 2.290739 0.994849 3.569787 10.282355 0.462868 1.351586 -0.692954 0.002217 -0.005115 0.038086 0.038492 0.003979 -0.001716 -0.000740 -0.005960 0.032860 -0.010516 -0.000679 0.011195 1.816548 1.402642 0.028838 0.178188 1.646791 -0.154939 2.400209 0.000141 17 H 5.017257 1.932207 5.624917 0.131458 1.047609 0.75028125E+01 0.72515547E+02 1.712425 1.609318 -0.878141 2.475790 0.998926 3.360525 9.347696 0.489563 1.294466 -0.706602 -0.009128 0.002140 -0.036721 0.037899 0.010151 0.006908 0.000209 -0.008938 0.031407 -0.017504 0.003935 0.013568 1.754255 1.359931 -0.024621 0.122256 1.538380 -0.191964 2.364453 -0.000013 18 H 8.447876 10.068336 6.654026 0.123298 1.088417 0.78591862E+01 0.76072585E+02 1.687112 1.593983 -0.924543 2.445560 0.998887 3.295886 8.876380 0.521957 1.212331 -0.725582 -0.021195 -0.026534 -0.023997 0.041583 0.007598 0.012238 0.004928 -0.008996 0.028109 -0.016716 -0.002049 0.018765 1.724341 1.485656 0.337982 0.148284 2.042372 0.274526 1.644996 0.000047 19 H 7.733255 7.203972 5.909681 0.420756 0.496020 0.32706060E+01 0.26659181E+02 1.219942 1.212915 -1.285809 2.462755 0.999176 2.349697 6.778021 0.445475 1.686801 -0.637193 -0.001019 0.032725 -0.010030 0.034242 -0.003304 0.002587 -0.009140 -0.020318 -0.018005 -0.010221 -0.007260 0.017481 1.230531 1.143809 0.047909 -0.039766 1.354708 -0.077901 1.193075 0.002647 20 H 12.998268 6.175654 6.208739 0.141941 1.057911 0.76296917E+01 0.74699430E+02 1.771630 1.658290 -1.283949 2.290717 0.994849 3.569894 10.282766 0.462861 1.351591 -0.692952 0.003882 -0.004003 -0.038084 0.038490 0.000713 -0.001340 -0.001302 0.009845 0.032861 -0.010519 -0.000677 0.011195 1.816591 1.631549 -0.065807 -0.075086 1.417961 0.223880 2.400264 0.000141 21 H 12.620437 7.015666 10.867217 0.131452 1.047642 0.75031049E+01 0.72519062E+02 1.712455 1.609344 -0.878143 2.475780 0.998926 3.360604 9.347953 0.489561 1.294459 -0.706603 0.001512 0.009252 0.036720 0.037898 0.004029 0.002833 0.006304 0.020670 0.031408 -0.017505 0.003937 0.013569 1.754286 1.494958 -0.080450 -0.130678 1.403403 0.186339 2.364498 -0.000012 22 H 3.790826 6.954649 9.838108 0.123298 1.088480 0.78597679E+01 0.76079709E+02 1.687181 1.594046 -0.924594 2.445531 0.998886 3.295994 8.876791 0.521944 1.212336 -0.725581 0.032620 0.009446 0.023992 0.041580 0.002201 0.009227 0.009423 0.017103 0.028112 -0.016715 -0.002046 0.018761 1.724414 2.199885 0.042666 0.310372 1.328292 0.032121 1.645065 0.000048 23 C 9.833463 8.112178 2.312197 0.144042 34.305151 0.35642505E+03 0.79855932E+04 9.354021 6.403943 -0.088754 1.993160 0.999520 25.695611 72.469665 0.633591 0.431477 -1.053203 -0.020638 -0.015438 -0.052836 0.058787 0.008959 0.002538 -0.001541 -0.014761 -0.033493 -0.012512 -0.004681 0.017193 11.759706 6.875258 5.282112 0.197509 17.775094 -2.365596 10.628767 0.002617 24 C 10.354108 9.258234 1.629423 -0.174200 39.978645 0.47866718E+03 0.11557753E+05 10.232078 7.381946 -0.080530 1.940792 0.999088 30.549586 89.770854 0.594192 0.426913 -1.054829 -0.007515 -0.006528 0.002616 0.010292 -0.018299 -0.000259 -0.001551 0.020045 0.012808 -0.023078 0.004326 0.018752 12.342559 7.172795 5.007366 0.677005 18.327005 -1.282275 11.527878 -0.000617 25 C 7.337554 1.394570 1.824030 0.588739 25.083535 0.26031731E+03 0.54303097E+04 7.871885 5.701655 -0.058233 2.033955 0.999352 22.397866 62.390379 0.626981 0.468306 -1.024519 0.030975 0.051588 -0.030289 0.067367 -0.055097 -0.040373 0.038328 0.098842 -0.054921 -0.073898 -0.031847 0.105745 9.586177 6.165060 3.065447 1.282340 13.539406 -1.913561 9.054064 0.000788 26 C 10.085356 7.902767 3.635966 0.136020 32.658728 0.36616234E+03 0.82452432E+04 8.997654 6.461601 0.024109 2.025022 0.999386 25.801061 72.548374 0.636119 0.427600 -1.057371 0.005670 -0.032490 0.047693 0.057986 0.012496 -0.005297 0.002410 -0.017590 -0.055494 -0.020789 -0.003743 0.024532 10.825264 6.824529 4.782158 1.782278 15.007109 1.056685 10.644155 0.003113 27 C 6.834743 0.097054 2.422145 -0.026506 39.704853 0.45301491E+03 0.10649508E+05 9.978568 6.993582 0.031233 2.004959 0.999198 27.471365 76.342825 0.643533 0.404872 -1.082879 -0.008601 -0.039573 0.031311 0.051190 0.001936 0.009725 -0.002241 0.009159 0.048389 -0.013804 -0.006385 0.020189 12.598269 6.960299 5.124092 0.537737 19.464543 -2.154236 11.369966 0.002562 28 C 10.758541 8.851761 4.461672 -0.166264 35.329071 0.44609002E+03 0.10540006E+05 9.249719 7.005326 0.213598 2.038069 0.999641 29.616258 84.951767 0.628380 0.412539 -1.068241 0.004180 -0.004762 -0.005349 0.008293 0.002923 0.009437 0.002070 -0.003620 0.047240 -0.013437 -0.005760 0.019197 10.567519 6.292378 3.502038 0.993269 14.110771 -0.678006 11.299407 0.000599 29 C 11.200693 9.992018 3.843767 -0.111101 33.782997 0.44217844E+03 0.10442328E+05 9.070876 7.034529 -0.024259 1.955908 0.999570 29.680425 85.587949 0.618020 0.419666 -1.061871 -0.000585 -0.011049 -0.022809 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-0.058214 2.033961 0.999353 22.397821 62.390238 0.626982 0.468306 -1.024519 -0.059508 -0.008909 0.030290 0.067365 -0.004097 0.019993 -0.051958 -0.147811 -0.054913 -0.073905 -0.031844 0.105749 9.586142 14.627492 -0.434096 -1.278268 5.076895 1.916272 9.054038 0.000786 33 C 4.336235 4.058925 1.861412 0.136018 32.658760 0.36616284E+03 0.82452563E+04 8.997658 6.461604 0.024157 2.025037 0.999385 25.801076 72.548400 0.636119 0.427600 -1.057371 0.027858 -0.017650 -0.047698 0.057988 0.002634 0.000202 -0.005819 0.030107 -0.055483 -0.020788 -0.003744 0.024531 10.825263 17.189696 0.495770 1.657595 4.641913 1.243194 10.644179 0.003109 34 C 1.882419 4.079867 3.075233 -0.026509 39.704853 0.45301522E+03 0.10649515E+05 9.978552 6.993573 0.031256 2.004966 0.999198 27.471393 76.342838 0.643535 0.404871 -1.082880 0.039856 -0.007170 -0.031313 0.051190 0.004607 0.001644 0.009844 -0.003743 0.048392 -0.013807 -0.006383 0.020189 12.598231 21.257419 -0.788321 -1.785214 5.167297 1.320166 11.369977 0.002563 35 C 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9.141897 -1.884987 -2.596673 6.441322 3.049322 12.204170 0.040554 68 O 10.453609 3.714277 2.902616 -0.526824 37.286604 0.51624410E+03 0.12278038E+05 8.897482 7.010092 0.491421 2.205671 0.998907 27.351974 71.381558 0.721454 0.356963 -1.141254 -0.004011 -0.006366 0.030625 0.031536 0.022376 0.048627 -0.018796 -0.003626 -0.067947 -0.067769 0.021150 0.046618 10.645027 18.036619 1.514626 3.537982 6.347614 1.090412 7.550849 0.009732 69 O 7.434655 6.172823 10.247113 -0.885393 49.155910 0.94212543E+03 0.26280495E+05 10.859168 9.584439 -0.496540 1.806819 0.997236 34.760973 101.199080 0.600517 0.365642 -1.124182 0.028273 -0.022283 -0.015499 0.039193 -0.053873 -0.006456 0.012378 0.092159 -0.110642 -0.056365 -0.033930 0.090295 12.234962 12.193359 2.090929 0.463316 10.855329 -1.370632 13.656200 0.108898 70 O 8.914419 8.963786 10.336170 -0.542858 34.067112 0.49675459E+03 0.11732376E+05 8.329801 6.896712 0.292996 2.140488 0.997924 27.524040 72.201504 0.722251 0.359065 -1.136570 -0.011662 0.012205 -0.026971 0.031818 -0.038215 0.012249 -0.010010 0.028752 0.041505 -0.047774 0.005204 0.042571 9.270429 5.508761 -0.377836 1.824348 10.093172 -3.563530 12.209354 0.041757 71 O 7.842224 8.518254 8.399994 -0.564108 38.454429 0.53512913E+03 0.12840895E+05 9.074479 7.132113 0.488826 2.197442 0.998762 27.829766 72.931318 0.716078 0.356459 -1.141758 -0.005685 0.017068 0.021367 0.027932 0.011144 -0.002015 0.055937 0.058163 -0.040263 -0.074840 0.031311 0.043529 10.887074 9.309299 5.339426 2.407154 15.665788 2.913232 7.686135 0.039574 72 O 7.777874 6.402298 6.245021 -0.885290 49.149535 0.94197627E+03 0.26275595E+05 10.858999 9.584311 -0.496815 1.806832 0.997231 34.757332 101.190842 0.600455 0.365690 -1.124132 0.009756 -0.034665 0.015572 0.039234 -0.005607 0.009012 -0.010772 -0.141389 -0.110343 -0.056439 -0.033845 0.090284 12.234765 12.527425 1.952672 -1.089537 10.520924 0.951884 13.655944 0.108930 73 O 4.633252 6.101413 6.155964 -0.542894 34.069937 0.49680051E+03 0.11733747E+05 8.330277 6.897043 0.293120 2.140510 0.997924 27.525116 72.205506 0.722231 0.359067 -1.136568 -0.006816 0.015463 0.027005 0.031857 -0.016895 -0.004557 0.015142 -0.074235 0.041573 -0.047737 0.005211 0.042526 9.271017 9.157469 -1.886605 -2.596157 6.445452 3.047910 12.210131 0.041728 74 O 5.454708 6.921969 8.092140 -0.564197 38.459258 0.53520694E+03 0.12843194E+05 9.075005 7.132451 0.489895 2.197715 0.998766 27.832302 72.938537 0.716090 0.356441 -1.141775 -0.013602 0.011843 -0.021377 0.027968 0.028427 0.050945 -0.023113 -0.025551 -0.040211 -0.074812 0.031241 0.043571 10.887797 18.510113 1.535205 3.612266 6.466718 1.111220 7.686561 0.039533 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.386929 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= 56973 The rms potential error without charges in kcal/mol is= 3.74802 The rms potential error with partial charges in kcal/mol is= 0.47508 The RRMSE value at monopole order= 0.12675 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47692 The RRMSE value at monopole order with cloud penetration is= 0.12724 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28546 The RRMSE value at dipole order= 0.07616 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29038 The RRMSE value at dipole order with cloud penetration= 0.07748 ****************************************************** 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.