74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.914100 0.000000 0.000000 }, { 4.189032 10.078174 0.000000 }, { 0.798087 0.532556 11.004252 }] Co 7.671613 4.111390 10.920400 0.842142 Co 9.559264 5.371001 5.585978 0.840430 Co 8.229606 6.499340 0.083852 0.839452 Co 6.341955 5.239729 5.418274 0.841427 Co 8.433144 4.150098 2.751063 0.777916 Co 7.468075 6.460632 8.253189 0.793422 H 9.207672 4.113725 0.412659 0.422461 H 10.230721 9.410825 0.746088 0.138101 H 10.899888 8.700833 5.359071 0.129191 H 7.424931 0.542620 4.340077 0.113183 H 8.169453 3.420932 5.089467 0.422478 H 2.885400 4.509363 4.756038 0.138081 H 3.284174 3.618941 0.143055 0.129210 H 12.151291 3.696474 1.162049 0.113184 H 6.693547 6.497005 10.591593 0.422108 H 5.670498 1.199905 10.258164 0.138037 H 5.001331 1.909897 5.645181 0.129125 H 8.476288 10.068110 6.664175 0.113240 H 7.731766 7.189798 5.914785 0.422368 H 13.015819 6.101367 6.248214 0.138076 H 12.617045 6.991789 10.861197 0.129164 H 3.749928 6.914256 9.842203 0.113306 C 9.900021 8.113743 2.286684 0.142440 C 10.361693 9.272452 1.656140 -0.170493 C 7.344392 1.381758 1.854216 0.597234 C 10.118342 7.893826 3.656713 0.137644 C 6.826843 0.121673 2.430839 -0.023178 C 10.765303 8.838251 4.450120 -0.161798 C 11.190522 9.968266 3.830580 -0.105681 C 4.210066 4.316891 3.215442 0.142545 C 2.962905 4.335313 3.845986 -0.170557 C 11.407336 4.092921 3.647910 0.597226 C 4.329343 4.030883 1.845413 0.137744 C 1.855454 4.087187 3.071287 -0.023205 C 3.208937 3.795962 1.052006 -0.161782 C 2.002265 3.837031 1.671546 -0.105626 C 6.001198 2.496987 8.717568 0.142399 C 5.539526 1.338278 9.348112 -0.170629 C 8.556827 9.228972 9.150036 0.597733 C 5.782877 2.716904 7.347539 0.137571 C 4.885344 0.410883 8.573413 -0.023270 C 5.135916 1.772479 6.554132 -0.161927 C 4.710697 0.642464 7.173672 -0.105395 C 11.691153 6.293839 7.788810 0.142344 C 12.938314 6.275417 7.158266 -0.170520 C 4.493883 6.517809 7.356342 0.597662 C 11.571876 6.579847 9.158839 0.137568 C 3.131665 6.523543 7.932965 -0.023047 C 12.692282 6.814768 9.952246 -0.161835 C 13.898954 6.773699 9.332706 -0.105379 N 9.235112 7.011684 1.817902 -0.255946 N 9.057107 6.193747 2.846800 -0.018091 N 9.577478 6.679360 3.968133 -0.244524 N 5.482921 4.507883 3.684224 -0.256150 N 6.306532 4.358315 2.655326 -0.018669 N 5.658385 4.064187 1.533993 -0.244436 N 6.666107 3.599046 9.186350 -0.255140 N 6.844112 4.416983 8.157452 -0.023602 N 6.323741 3.931370 7.036119 -0.243850 N 10.418298 6.102847 7.320028 -0.255133 N 9.594687 6.252415 8.348926 -0.021457 N 10.242834 6.546543 9.470259 -0.243918 O 8.482450 4.449844 0.746088 -0.834541 O 7.007091 1.672307 0.652552 -0.570802 O 8.071841 2.098773 2.571694 -0.522393 O 8.137431 4.219616 4.756038 -0.834310 O 11.268502 4.515906 4.849574 -0.570298 O 10.466030 3.696392 2.930432 -0.522700 O 7.418769 6.160886 10.258164 -0.841930 O 8.894128 8.938423 10.351700 -0.569877 O 7.829378 8.511957 8.432558 -0.526524 O 7.763788 6.391114 6.248214 -0.842165 O 4.632717 6.094824 6.154678 -0.570396 O 5.435189 6.914338 8.073820 -0.525038 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 7.671613 4.111390 10.920400 0.842142 116.292203 0.23705416E+04 0.79092494E+05 17.892387 14.673869 0.581184 2.034805 0.995857 48.274166 129.849592 0.538946 0.340622 -1.204909 0.098011 0.008210 -0.003959 0.098434 0.094319 0.006147 -0.041418 -0.073566 -0.120242 -0.096677 -0.030384 0.127061 21.296778 15.703883 3.554352 2.574264 20.363724 -0.803183 27.822727 2.680453 2 Co 9.559264 5.371001 5.585978 0.840430 116.448347 0.23745288E+04 0.79265375E+05 17.914109 14.691017 0.578661 2.033675 0.995878 48.300545 129.988326 0.538322 0.340845 -1.204612 -0.045286 -0.087248 0.004045 0.098384 0.040598 -0.036396 0.022349 0.186861 -0.121365 -0.097833 -0.030144 0.127977 21.323384 22.224863 0.856871 0.244374 13.886373 2.688931 27.858915 2.673382 3 Co 8.229606 6.499340 0.083852 0.839452 116.606297 0.23784093E+04 0.79427737E+05 17.927893 14.701538 0.578810 2.033332 0.995902 48.341495 130.127603 0.538208 0.340777 -1.204666 -0.098845 -0.008281 0.004065 0.099275 0.092737 0.006400 -0.041244 -0.075206 -0.117727 -0.095834 -0.029690 0.125524 21.340111 15.737651 3.566108 2.581471 20.401817 -0.801266 27.880866 2.675065 4 Co 6.341955 5.239729 5.418274 0.841427 116.434671 0.23740849E+04 0.79238861E+05 17.902429 14.681610 0.581816 2.034651 0.995874 48.316598 129.979115 0.538991 0.340473 -1.205063 0.045803 0.088031 -0.003970 0.099313 0.038325 -0.035190 0.020968 0.183085 -0.117301 -0.094488 -0.030070 0.124558 21.308731 22.209597 0.860616 0.252036 13.878587 2.685101 27.838010 2.680076 5 Co 8.433144 4.150098 2.751063 0.777916 114.104673 0.20401287E+04 0.66090918E+05 19.378318 14.942860 0.544377 2.012762 0.995284 49.705416 135.251133 0.460660 0.410432 -1.140823 0.062424 -0.093523 0.000085 0.112443 -0.005772 -0.014881 -0.007969 -0.017171 0.478920 -0.091260 -0.069519 0.160779 24.842023 28.934584 7.638412 2.744861 22.586300 1.830995 23.005184 1.329473 6 Co 7.468075 6.460632 8.253189 0.793422 113.545572 0.20274160E+04 0.65535558E+05 19.274345 14.864230 0.552924 2.018010 0.995240 49.452497 134.141720 0.463659 0.408670 -1.142764 -0.061870 0.092646 0.000319 0.111406 -0.010561 -0.012625 -0.011860 0.014255 0.462788 -0.090974 -0.064526 0.155500 24.708253 28.775419 7.591774 2.720276 22.470249 1.816586 22.879090 1.581075 7 H 9.207672 4.113725 0.412659 0.422461 0.488925 0.32046503E+01 0.25992558E+02 1.210227 1.202458 -1.250156 2.486330 0.999665 2.320103 6.679205 0.446321 1.691962 -0.636616 0.030233 -0.013351 -0.010516 0.034682 -0.009636 -0.006882 0.005198 0.010448 -0.014302 -0.009283 -0.007480 0.016763 1.220995 1.351752 -0.039959 -0.089383 1.130608 -0.006569 1.180624 0.001517 8 H 10.230721 9.410825 0.746088 0.138101 1.060163 0.76122792E+01 0.74534301E+02 1.777462 1.657972 -1.293142 2.283229 0.994634 3.603553 10.401915 0.461949 1.354163 -0.692178 -0.004741 0.006826 -0.036862 0.037787 0.002602 -0.000874 -0.000586 -0.005300 0.031945 -0.009055 -0.001672 0.010727 1.826021 1.405646 0.022666 0.210049 1.657605 -0.189901 2.414813 0.000199 9 H 10.899888 8.700833 5.359071 0.129191 1.060444 0.75743983E+01 0.73281657E+02 1.717071 1.609468 -0.867421 2.479079 0.999133 3.360464 9.310791 0.493641 1.282472 -0.709212 0.008680 -0.002531 0.036006 0.037124 0.010114 0.007004 0.000324 -0.009186 0.028006 -0.017046 0.004054 0.012992 1.761017 1.357076 -0.024276 0.128614 1.533674 -0.184191 2.392301 0.000004 10 H 7.424931 0.542620 4.340077 0.113183 1.113039 0.80887444E+01 0.78740352E+02 1.701430 1.607942 -0.966763 2.419151 0.998512 3.334374 8.960953 0.524927 1.198647 -0.728752 0.020780 0.025841 0.024696 0.041345 0.007210 0.011560 0.004890 -0.009318 0.029308 -0.016337 -0.001963 0.018300 1.738086 1.489817 0.337422 0.153070 2.052554 0.287438 1.671889 -0.000030 11 H 8.169453 3.420932 5.089467 0.422478 0.488885 0.32043446E+01 0.25989709E+02 1.210208 1.202439 -1.250219 2.486318 0.999664 2.320074 6.679284 0.446299 1.692069 -0.636600 0.000735 -0.033049 0.010496 0.034683 -0.003088 0.002174 -0.008338 -0.021036 -0.014349 -0.009299 -0.007463 0.016762 1.220976 1.134840 0.050189 -0.040372 1.347480 -0.080025 1.180608 0.001518 12 H 2.885400 4.509363 4.756038 0.138081 1.060330 0.76138067E+01 0.74553032E+02 1.777640 1.658130 -1.293356 2.283109 0.994631 3.603904 10.403207 0.461930 1.354150 -0.692179 -0.004491 0.006987 0.036859 0.037783 -0.000040 -0.000875 -0.000576 0.007416 0.031957 -0.009052 -0.001679 0.010731 1.826209 1.636727 -0.073323 -0.094751 1.426817 0.266883 2.415082 0.000201 13 H 3.284174 3.618941 0.143055 0.129210 1.060265 0.75727972E+01 0.73262461E+02 1.716910 1.609324 -0.867240 2.479190 0.999135 3.360127 9.309691 0.493650 1.282514 -0.709205 -0.000996 -0.008990 -0.036011 0.037130 0.003881 0.002980 0.006341 0.020825 0.028008 -0.017050 0.004063 0.012987 1.760848 1.490313 -0.079701 -0.120707 1.400179 0.189437 2.392052 -0.000003 14 H 12.151291 3.696474 1.162049 0.113184 1.113075 0.80890087E+01 0.78743067E+02 1.701413 1.607926 -0.966780 2.419126 0.998511 3.334405 8.960858 0.524954 1.198583 -0.728766 -0.031831 -0.009275 -0.024704 0.041346 0.001779 0.008954 0.008805 0.016785 0.029322 -0.016340 -0.001964 0.018304 1.738068 2.208808 0.038561 0.324177 1.333523 0.031023 1.671873 -0.000036 15 H 6.693547 6.497005 10.591593 0.422108 0.490525 0.32190445E+01 0.26140807E+02 1.213115 1.205323 -1.290803 2.465092 0.999272 2.326107 6.702395 0.445659 1.692432 -0.636517 -0.030264 0.013437 0.010235 0.034659 -0.009553 -0.006908 0.005283 0.010354 -0.015230 -0.009347 -0.007471 0.016818 1.223947 1.354971 -0.039893 -0.089544 1.133303 -0.006708 1.183567 0.001508 16 H 5.670498 1.199905 10.258164 0.138037 1.060381 0.76142924E+01 0.74559165E+02 1.777730 1.658206 -1.293712 2.282954 0.994629 3.604022 10.403730 0.461909 1.354187 -0.692173 0.004721 -0.006827 0.036859 0.037782 0.002605 -0.000863 -0.000585 -0.005309 0.031942 -0.009060 -0.001665 0.010725 1.826304 1.405827 0.022683 0.210078 1.657878 -0.189970 2.415208 0.000202 17 H 5.001331 1.909897 5.645181 0.129125 1.060562 0.75755733E+01 0.73297028E+02 1.717327 1.609693 -0.867883 2.478892 0.999129 3.360799 9.312455 0.493552 1.282632 -0.709179 -0.008702 0.002516 -0.036014 0.037136 0.010112 0.007014 0.000332 -0.009183 0.028024 -0.017049 0.004042 0.013007 1.761283 1.357250 -0.024281 0.128662 1.533892 -0.184194 2.392706 0.000011 18 H 8.476288 10.068110 6.664175 0.113240 1.112531 0.80840334E+01 0.78683011E+02 1.700918 1.607477 -0.966069 2.419516 0.998516 3.333646 8.958335 0.525002 1.198650 -0.728751 -0.020782 -0.025852 -0.024723 0.041370 0.007193 0.011583 0.004900 -0.009336 0.029341 -0.016350 -0.001971 0.018321 1.737569 1.489407 0.337299 0.153000 2.051940 0.287311 1.671359 -0.000043 19 H 7.731766 7.189798 5.914785 0.422368 0.490094 0.32153617E+01 0.26103621E+02 1.212443 1.204666 -1.290794 2.465281 0.999278 2.324866 6.698046 0.445759 1.692523 -0.636504 -0.000764 0.033097 -0.010289 0.034668 -0.003075 0.002189 -0.008429 -0.020820 -0.015185 -0.009304 -0.007512 0.016816 1.223263 1.137088 0.050380 -0.040524 1.349781 -0.080022 1.182921 0.001562 20 H 13.015819 6.101367 6.248214 0.138076 1.060104 0.76117859E+01 0.74528471E+02 1.777438 1.657951 -1.293337 2.283166 0.994634 3.603406 10.401515 0.461937 1.354216 -0.692169 0.004488 -0.006983 -0.036869 0.037792 -0.000051 -0.000873 -0.000581 0.007438 0.031936 -0.009059 -0.001665 0.010724 1.825996 1.636538 -0.073316 -0.094758 1.426673 0.266842 2.414778 0.000205 21 H 12.617045 6.991789 10.861197 0.129164 1.060512 0.75750831E+01 0.73290800E+02 1.717243 1.609619 -0.867983 2.478867 0.999129 3.360601 9.311688 0.493576 1.282596 -0.709187 0.001010 0.009012 0.036019 0.037143 0.003875 0.003004 0.006349 0.020794 0.028027 -0.017039 0.004030 0.013009 1.761194 1.490580 -0.079728 -0.120700 1.400419 0.189494 2.392582 0.000011 22 H 3.749928 6.914256 9.842203 0.113306 1.112094 0.80800485E+01 0.78634681E+02 1.700519 1.607120 -0.965727 2.419758 0.998521 3.332802 8.955579 0.525039 1.198710 -0.728741 0.031869 0.009270 0.024719 0.041383 0.001772 0.008976 0.008807 0.016787 0.029288 -0.016340 -0.001976 0.018317 1.737149 2.207575 0.038537 0.323935 1.332912 0.030996 1.670959 -0.000054 23 C 9.900021 8.113743 2.286684 0.142440 35.607883 0.36910880E+03 0.83313345E+04 9.558824 6.505948 -0.051370 2.002768 0.999522 25.816949 72.766836 0.631027 0.430029 -1.055485 -0.027241 -0.018469 -0.056734 0.065589 0.009981 0.009170 0.004546 -0.016153 -0.016863 -0.015295 -0.003207 0.018502 12.085047 7.028155 5.529010 0.092815 18.701948 -2.526856 10.525039 0.003007 24 C 10.361693 9.272452 1.656140 -0.170493 39.639027 0.46067299E+03 0.11027795E+05 10.172595 7.243247 -0.084823 1.942341 0.999170 30.309970 88.961855 0.599108 0.427076 -1.053718 -0.007014 -0.001513 0.005151 0.008833 -0.020015 -0.002508 0.001994 0.037911 0.012787 -0.029719 0.003841 0.025878 12.358588 7.138420 5.040798 0.792224 18.700703 -1.333223 11.236641 -0.001247 25 C 7.344392 1.381758 1.854216 0.597234 25.016497 0.25224519E+03 0.52249986E+04 7.876257 5.621355 -0.096208 2.026125 0.999333 22.173699 61.716567 0.629437 0.469775 -1.022865 0.029861 0.048982 -0.036216 0.067842 -0.059597 -0.039306 0.033533 0.088251 -0.051540 -0.069736 -0.033997 0.103733 9.698658 6.306184 3.409424 1.109467 13.981755 -1.973846 8.808033 0.001243 26 C 10.118342 7.893826 3.656713 0.137644 33.129068 0.36793161E+03 0.82922969E+04 9.070999 6.475860 0.052440 2.033161 0.999387 25.797959 72.491901 0.635827 0.427424 -1.057834 -0.001528 -0.035654 0.042400 0.055419 0.009625 -0.001896 -0.001037 -0.014225 -0.049064 -0.016559 -0.003673 0.020232 10.947988 6.930891 5.004851 1.741589 15.518682 1.210512 10.394390 0.003700 27 C 6.826843 0.121673 2.430839 -0.023178 39.520013 0.43411150E+03 0.10104021E+05 9.954381 6.849761 0.027526 2.008926 0.999235 27.115338 75.150676 0.649281 0.405304 -1.081834 -0.010808 -0.039268 0.022154 0.046364 0.000282 0.012162 0.002544 0.016402 0.041612 -0.015409 -0.006004 0.021413 12.720388 7.064797 5.388202 0.363203 19.894491 -2.455519 11.201876 0.001701 28 C 10.765303 8.838251 4.450120 -0.161798 34.609853 0.42471013E+03 0.99230779E+04 9.123893 6.837249 0.213427 2.041956 0.999677 29.310807 83.900804 0.635113 0.412764 -1.066946 0.008492 0.000129 -0.006482 0.010684 0.001352 0.008857 -0.001188 -0.000127 0.037319 -0.010477 -0.005506 0.015982 10.464549 6.166844 3.482999 0.977151 14.098187 -0.653465 11.128617 0.000168 29 C 11.190522 9.968266 3.830580 -0.105681 33.421314 0.42836641E+03 0.10039983E+05 9.006061 6.919981 -0.019782 1.959411 0.999630 29.425328 84.636202 0.623394 0.419204 -1.061764 0.000108 -0.016423 -0.020144 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2.026192 0.999334 22.177593 61.727298 0.629456 0.469729 -1.022901 -0.056862 -0.008717 0.036208 0.067973 -0.010848 0.015932 -0.049316 -0.146695 -0.051581 -0.069741 -0.034103 0.103844 9.700086 15.270467 -0.315704 -1.397353 5.020709 1.782327 8.809082 0.000971 33 C 4.329343 4.030883 1.845413 0.137744 33.127040 0.36790105E+03 0.82914483E+04 9.070618 6.475588 0.052610 2.033262 0.999389 25.796959 72.488741 0.635840 0.427424 -1.057833 0.033484 -0.012270 -0.042307 0.055332 0.001768 -0.001608 -0.001369 0.023677 -0.049026 -0.016543 -0.003677 0.020221 10.947506 17.800078 0.486506 1.786185 4.648199 1.143565 10.394243 0.003719 34 C 1.855454 4.087187 3.071287 -0.023205 39.523775 0.43415268E+03 0.10105185E+05 9.954666 6.849907 0.027794 2.008985 0.999236 27.117190 75.155761 0.649301 0.405283 -1.081851 0.040494 -0.005156 -0.022199 0.046467 0.006007 0.007075 0.010197 -0.011338 0.041576 -0.015483 -0.005915 0.021399 12.720812 21.824762 -0.746578 -2.128226 5.135553 1.277874 11.202120 0.001765 35 C 3.208937 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9.424726 -1.950434 -2.738656 6.562836 3.055214 12.502722 0.045897 68 O 10.466030 3.696392 2.930432 -0.522700 36.723455 0.49627752E+03 0.11700604E+05 8.822651 6.884871 0.464809 2.201405 0.998878 27.137874 70.776081 0.725311 0.358177 -1.138993 -0.000332 -0.009419 0.034285 0.035557 0.019420 0.045784 -0.029408 -0.027132 -0.090708 -0.074796 0.033925 0.040871 10.627877 18.213562 1.650117 3.483174 6.323722 1.074808 7.346348 0.015276 69 O 7.418769 6.160886 10.258164 -0.841930 47.278759 0.89749447E+03 0.24724959E+05 10.554888 9.332573 -0.433593 1.831862 0.997892 34.065720 98.445517 0.610942 0.363917 -1.125905 0.027397 -0.013313 -0.021080 0.037043 -0.051882 -0.005081 0.004555 0.091779 -0.068513 -0.057968 -0.023122 0.081090 11.875655 11.899780 2.033514 0.425819 10.590523 -1.291298 13.136663 0.059917 70 O 8.894128 8.938423 10.351700 -0.569877 35.329813 0.52531906E+03 0.12566097E+05 8.519480 7.071861 0.345579 2.148166 0.998056 28.029968 73.700182 0.717222 0.357006 -1.139614 -0.014386 0.013492 -0.028323 0.034514 -0.035705 0.023643 -0.019381 0.014423 0.077659 -0.049369 -0.005910 0.055279 9.496563 5.601888 -0.361064 1.770006 10.385050 -3.700962 12.502752 0.046789 71 O 7.829378 8.511957 8.432558 -0.526524 36.829676 0.49797403E+03 0.11749751E+05 8.834979 6.893307 0.464242 2.200514 0.998843 27.195328 70.936371 0.725445 0.357832 -1.139352 -0.009059 0.005891 0.032477 0.034228 0.003343 -0.009961 0.055007 0.051912 -0.087242 -0.076772 0.033511 0.043261 10.644574 9.257440 5.387593 2.332704 15.320229 2.808153 7.356054 0.019061 72 O 7.763788 6.391114 6.248214 -0.842165 47.286581 0.89766891E+03 0.24731039E+05 10.556664 9.334036 -0.432519 1.832098 0.997901 34.067320 98.453618 0.610838 0.363960 -1.125868 0.001583 -0.030056 0.020911 0.036649 -0.004289 0.001609 -0.006253 -0.137716 -0.068261 -0.057672 -0.023079 0.080752 11.877815 12.227157 1.898787 -1.030642 10.266983 0.889101 13.139307 0.059240 73 O 4.632717 6.094824 6.154678 -0.570396 35.338346 0.52550278E+03 0.12571535E+05 8.520666 7.072968 0.346578 2.148360 0.998059 28.035533 73.716821 0.717188 0.356993 -1.139630 -0.007072 0.018656 0.028169 0.034519 -0.019968 -0.008836 0.028854 -0.060942 0.078037 -0.049438 -0.005485 0.054923 9.497764 9.425527 -1.950299 -2.737968 6.563458 3.055347 12.504307 0.046702 74 O 5.435189 6.914338 8.073820 -0.525038 36.791446 0.49733572E+03 0.11732021E+05 8.834461 6.893210 0.457803 2.198857 0.998857 27.162349 70.863848 0.724700 0.358282 -1.138889 -0.000597 0.009910 -0.033747 0.035177 0.019844 0.045916 -0.030015 -0.028247 -0.089493 -0.075310 0.033643 0.041668 10.643587 18.243483 1.651301 3.488298 6.331551 1.076201 7.355728 0.015937 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 14.403012 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= 57622 The rms potential error without charges in kcal/mol is= 3.69560 The rms potential error with partial charges in kcal/mol is= 0.46738 The RRMSE value at monopole order= 0.12647 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.46673 The RRMSE value at monopole order with cloud penetration is= 0.12629 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27029 The RRMSE value at dipole order= 0.07314 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27008 The RRMSE value at dipole order with cloud penetration= 0.07308 ****************************************************** 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.