78 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.124000 0.000000 0.000000 }, { 0.000000 10.281000 0.000000 }, { -1.519763 0.000000 16.259127 }] Co 2.179364 7.751566 1.261058 0.861494 Co 7.184754 2.611066 6.868506 0.861455 Co 6.424873 2.529434 14.998069 0.861711 Co 1.419483 7.669934 9.390621 0.861626 Co -0.759882 5.140500 8.129564 0.913105 Co 0.000000 0.000000 0.000000 0.912974 H 2.664300 2.779982 6.827207 0.135653 H 4.006599 0.631253 3.882680 0.136809 H 0.176325 1.474295 4.027386 0.130513 H 6.699818 7.920482 1.302356 0.135675 H 5.357520 5.771753 4.246884 0.136831 H 9.187793 6.614795 4.102178 0.130557 H 5.939937 7.501018 9.431920 0.135661 H 4.597638 9.649747 12.376447 0.136812 H 8.427912 8.806705 12.231741 0.130522 H 1.904419 2.360518 14.956771 0.135670 H 3.246717 4.509247 12.012243 0.136814 H -0.583556 3.666205 12.156949 0.130539 C 0.990267 1.524672 4.417605 -0.115762 C 2.494827 2.338928 6.084165 -0.113509 C 1.208709 2.236117 5.589888 -0.012079 C 3.569991 1.742630 5.445182 0.006095 C 1.803516 0.167580 2.464884 0.622361 C 0.059329 2.877652 6.329678 0.616798 C 4.962864 1.928716 5.967100 0.567186 C 3.333021 1.018847 4.276150 -0.118004 C 2.054145 0.922206 3.747729 -0.004723 C 8.373852 6.665172 3.711959 -0.115773 C 6.869291 7.479427 2.045398 -0.113494 C 8.155409 7.376618 2.539676 -0.012052 C 5.794128 6.883129 2.684382 0.006118 C 7.560603 5.308080 5.664680 0.622378 C 9.304789 8.018152 1.799885 0.616772 C 4.401254 7.069216 2.162464 0.567212 C 6.031097 6.159347 3.853413 -0.118001 C 7.309974 6.062706 4.381835 -0.004719 C 7.613970 8.756328 11.841522 -0.115759 C 6.109410 7.942072 10.174962 -0.113484 C 7.395528 8.044882 10.669239 -0.012064 C 5.034246 8.538371 10.813945 0.006096 C 6.800721 10.113420 13.794243 0.622378 C 8.544908 7.403348 9.929449 0.616798 C 3.641373 8.352284 10.292027 0.567210 C 5.271216 9.262153 11.982977 -0.118002 C 6.550092 9.358794 12.511398 -0.004718 C 0.230385 3.615828 12.547168 -0.115755 C 1.734946 2.801573 14.213729 -0.113471 C 0.448828 2.904382 13.719451 -0.012049 C 2.810109 3.397870 13.574745 0.006107 C 1.043634 4.972920 10.594447 0.622396 C -0.700552 2.262848 14.459242 0.616778 C 4.202983 3.211784 14.096663 0.567223 C 2.573140 4.121653 12.405714 -0.117991 C 1.294263 4.218294 11.877292 -0.004719 O 2.625809 9.550021 2.159212 -0.521213 O 0.371995 3.703216 7.230434 -0.540726 O 5.965039 1.660382 5.253324 -0.489533 O 9.023498 2.536323 5.989862 -0.546429 O 5.094341 2.384164 7.149138 -0.522795 O 0.784328 0.513022 1.822648 -0.548991 O 6.738310 4.409521 5.970351 -0.521176 O 8.992123 8.843716 0.899130 -0.540711 O 3.399079 6.800881 2.876240 -0.489523 O 0.340621 7.676823 2.139701 -0.546427 O 4.269777 7.524664 0.980425 -0.522781 O 8.579791 5.653522 6.306915 -0.548975 O 5.978428 0.730979 14.099915 -0.521202 O 8.232242 6.577784 9.028693 -0.540697 O 2.639198 8.620619 11.005803 -0.489467 O -0.419261 7.744677 10.269265 -0.546419 O 3.509896 7.896836 9.109989 -0.522711 O 7.819909 9.767978 14.436479 -0.548972 O 1.865927 5.871479 10.288776 -0.521176 O -0.387886 1.437284 15.359997 -0.540690 O 5.205158 3.480118 13.382887 -0.489470 O 8.263616 2.604177 14.119426 -0.546444 O 4.334460 2.756336 15.278702 -0.522719 O 0.024446 4.627478 9.952212 -0.548951 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 2.179364 7.751566 1.261058 0.861494 123.461978 0.27459241E+04 0.95310705E+05 19.253447 16.322652 0.302847 1.919905 0.999800 49.905296 138.163078 0.484986 0.363851 -1.181915 0.004615 -0.070087 0.028365 0.075750 0.090422 -0.051316 0.099993 -0.149729 0.099047 -0.175308 0.022995 0.152313 22.295146 33.921589 -5.447647 1.528111 19.112130 1.678351 13.851721 2.780449 2 Co 7.184754 2.611066 6.868506 0.861455 123.467983 0.27460875E+04 0.95318053E+05 19.254366 16.323395 0.302588 1.919827 0.999800 49.905478 138.166032 0.484962 0.363863 -1.181902 -0.004659 -0.070160 -0.028322 0.075804 -0.089945 -0.051495 -0.100551 -0.149359 0.102374 -0.175489 0.022896 0.152593 22.296276 33.923452 5.448022 1.528228 19.113043 -1.678394 13.852331 2.780467 3 Co 6.424873 2.529434 14.998069 0.861711 123.428719 0.27450320E+04 0.95271091E+05 19.249168 16.319252 0.303278 1.920076 0.999799 49.901538 138.142105 0.485074 0.363818 -1.181953 -0.004585 0.070111 -0.028291 0.075743 0.090452 -0.051216 0.100007 -0.149862 0.099400 -0.175323 0.022928 0.152396 22.289919 33.913098 -5.445951 1.527510 19.107825 1.678034 13.848834 2.780845 4 Co 1.419483 7.669934 9.390621 0.861626 123.442543 0.27454237E+04 0.95288215E+05 19.250604 16.320448 0.303202 1.920027 0.999800 49.904367 138.153105 0.485054 0.363820 -1.181951 0.004617 0.070156 0.028319 0.075797 -0.090314 -0.051354 -0.100240 -0.149625 0.100019 -0.175409 0.022926 0.152483 22.291593 33.915588 5.446482 1.527648 19.109386 -1.678163 13.849805 2.780533 5 Co -0.759882 5.140500 8.129564 0.913105 150.862158 0.26356530E+04 0.90465762E+05 21.678774 15.861598 0.416424 1.961898 0.999295 49.059316 134.650704 0.498509 0.357962 -1.187860 -0.000038 -0.000036 -0.000003 0.000052 -0.162889 -0.065213 -0.114179 0.118298 0.091615 -0.249794 0.089935 0.159860 28.251549 19.354858 -5.468176 6.223839 24.506395 9.832669 40.893394 2.869403 6 Co 0.000000 0.000000 0.000000 0.912974 150.863672 0.26357378E+04 0.90469646E+05 21.679228 15.862137 0.416265 1.961849 0.999297 49.059217 134.652348 0.498486 0.357975 -1.187846 0.000021 -0.000021 0.000001 0.000030 0.162666 -0.065514 0.114079 0.118707 0.091619 -0.249754 0.090146 0.159608 28.251891 19.355237 5.468055 6.224150 24.506493 -9.832506 40.893943 2.868888 7 H 2.664300 2.779982 6.827207 0.135653 0.900695 0.62809389E+01 0.57700504E+02 1.505421 1.440354 -0.967384 2.445948 0.999187 3.121386 8.291426 0.538277 1.238641 -0.718974 0.010092 0.019463 0.032936 0.039566 0.004311 0.001435 0.007452 -0.004609 0.024855 -0.009555 -0.003254 0.012809 1.525499 1.459736 0.010004 0.078362 1.391628 0.311679 1.725133 0.000170 8 H 4.006599 0.631253 3.882680 0.136809 0.895158 0.62457376E+01 0.57300289E+02 1.502111 1.439606 -0.927823 2.468266 0.999534 3.088597 8.200575 0.536535 1.244328 -0.718104 0.029465 -0.016816 -0.017129 0.038005 -0.008029 -0.005644 0.002452 0.006693 0.004036 -0.009507 -0.002110 0.011617 1.519187 1.708517 -0.204562 -0.155313 1.413229 0.223106 1.435816 0.000414 9 H 0.176325 1.474295 4.027386 0.130513 0.970393 0.69701555E+01 0.65657184E+02 1.577526 1.513728 -0.981351 2.430916 0.998737 3.206026 8.596470 0.527451 1.232777 -0.720523 -0.037341 -0.001757 -0.019603 0.042210 0.000196 0.009046 0.002209 0.014051 -0.023279 -0.011873 -0.002756 0.014628 1.593738 1.896679 0.003936 0.211786 1.338115 0.144514 1.546420 -0.000025 10 H 6.699818 7.920482 1.302356 0.135675 0.900682 0.62807999E+01 0.57698798E+02 1.505390 1.440325 -0.967362 2.445959 0.999188 3.121341 8.291224 0.538291 1.238617 -0.718979 -0.010092 0.019464 -0.032935 0.039565 -0.004313 0.001436 -0.007452 -0.004607 0.024855 -0.009556 -0.003253 0.012809 1.525467 1.459703 -0.010006 0.078362 1.391600 -0.311671 1.725097 0.000220 11 H 5.357520 5.771753 4.246884 0.136831 0.895117 0.62453603E+01 0.57295796E+02 1.502045 1.439546 -0.927785 2.468288 0.999534 3.088495 8.200152 0.536557 1.244299 -0.718110 -0.029463 -0.016818 0.017130 0.038005 0.008028 -0.005644 -0.002452 0.006690 0.004035 -0.009506 -0.002110 0.011616 1.519118 1.708433 0.204548 -0.155302 1.413168 -0.223090 1.435753 0.000398 12 H 9.187793 6.614795 4.102178 0.130557 0.970369 0.69699193E+01 0.65654226E+02 1.577471 1.513678 -0.981307 2.430935 0.998738 3.205973 8.596204 0.527473 1.232737 -0.720531 0.037337 -0.001756 0.019602 0.042207 -0.000195 0.009046 -0.002209 0.014049 -0.023279 -0.011873 -0.002754 0.014627 1.593682 1.896605 -0.003936 0.211774 1.338074 -0.144505 1.546366 -0.000044 13 H 5.939937 7.501018 9.431920 0.135661 0.900607 0.62801248E+01 0.57690984E+02 1.505311 1.440253 -0.967265 2.446016 0.999188 3.121163 8.290606 0.538302 1.238626 -0.718978 -0.010091 -0.019465 -0.032940 0.039569 0.004312 0.001437 0.007453 -0.004609 0.024858 -0.009556 -0.003255 0.012811 1.525386 1.459620 0.010007 0.078357 1.391531 0.311649 1.725005 0.000172 14 H 4.597638 9.649747 12.376447 0.136812 0.895100 0.62451951E+01 0.57293837E+02 1.502026 1.439527 -0.927748 2.468307 0.999534 3.088441 8.199947 0.536561 1.244300 -0.718111 -0.029465 0.016818 0.017130 0.038006 -0.008029 -0.005644 0.002452 0.006695 0.004034 -0.009506 -0.002110 0.011617 1.519099 1.708413 -0.204548 -0.155304 1.413150 0.223086 1.435735 0.000427 15 H 8.427912 8.806705 12.231741 0.130522 0.970360 0.69698340E+01 0.65653282E+02 1.577479 1.513685 -0.981300 2.430944 0.998738 3.205937 8.596124 0.527463 1.232764 -0.720526 0.037340 0.001757 0.019604 0.042210 0.000196 0.009045 0.002208 0.014051 -0.023279 -0.011872 -0.002755 0.014628 1.593689 1.896617 0.003936 0.211779 1.338078 0.144506 1.546373 -0.000010 16 H 1.904419 2.360518 14.956771 0.135670 0.900628 0.62803123E+01 0.57693178E+02 1.505336 1.440275 -0.967309 2.445996 0.999188 3.121205 8.290771 0.538297 1.238628 -0.718977 0.010092 -0.019464 0.032939 0.039569 -0.004314 0.001438 -0.007452 -0.004607 0.024860 -0.009557 -0.003254 0.012811 1.525412 1.459644 -0.010008 0.078360 1.391553 -0.311659 1.725038 0.000223 17 H 3.246717 4.509247 12.012243 0.136814 0.895087 0.62450791E+01 0.57292520E+02 1.502013 1.439516 -0.927738 2.468315 0.999534 3.088415 8.199866 0.536562 1.244303 -0.718110 0.029467 0.016817 -0.017131 0.038007 0.008029 -0.005644 -0.002453 0.006694 0.004035 -0.009506 -0.002111 0.011617 1.519085 1.708395 0.204544 -0.155301 1.413138 -0.223083 1.435723 0.000411 18 H -0.583556 3.666205 12.156949 0.130539 0.970332 0.69695771E+01 0.65650216E+02 1.577442 1.513651 -0.981268 2.430962 0.998738 3.205886 8.595927 0.527473 1.232754 -0.720528 -0.037341 0.001755 -0.019603 0.042210 -0.000195 0.009046 -0.002209 0.014051 -0.023279 -0.011873 -0.002755 0.014628 1.593652 1.896569 -0.003937 0.211772 1.338049 -0.144500 1.546338 -0.000027 19 C 0.990267 1.524672 4.417605 -0.115762 33.857767 0.42596535E+03 0.99875656E+04 9.221669 6.992475 -0.083419 1.946909 0.999402 29.315663 84.832088 0.606879 0.430446 -1.052875 0.008586 0.003490 0.005222 0.010639 0.015733 0.018530 -0.035709 -0.000631 -0.080979 -0.056014 0.020295 0.035719 10.794391 10.294248 -1.945199 -1.413731 8.912216 5.755985 13.176709 0.001294 20 C 2.494827 2.338928 6.084165 -0.113509 33.166731 0.41435873E+03 0.96670855E+04 9.169738 6.952222 -0.143370 1.933384 0.999368 29.146890 84.662466 0.600185 0.437423 -1.046641 -0.004344 0.002594 -0.015143 0.015966 0.021601 0.003812 -0.013821 -0.084089 0.066774 -0.059005 0.015352 0.043653 10.634225 16.865552 -1.916000 -0.343332 6.601805 2.373813 8.435320 0.001666 21 C 1.208709 2.236117 5.589888 -0.012079 38.534676 0.41196223E+03 0.94461180E+04 9.762276 6.642439 0.142515 2.058543 0.999266 26.351731 72.049248 0.665091 0.401633 -1.086324 0.033098 -0.010880 -0.025293 0.043054 0.010218 0.016519 0.010281 0.005839 -0.001161 -0.015352 -0.010069 0.025421 12.470463 16.395717 -3.629525 -2.720489 8.974737 5.188785 12.040935 0.004806 22 C 3.569991 1.742630 5.445182 0.006095 37.049696 0.40713985E+03 0.93149689E+04 9.547197 6.637429 0.157513 2.069810 0.999320 26.081928 71.404750 0.659752 0.405777 -1.082741 -0.030260 -0.000122 -0.014035 0.033357 -0.007026 -0.009846 0.016924 -0.012982 0.051507 -0.018459 -0.011755 0.030215 11.915054 18.167885 0.702842 2.759402 7.304464 3.525113 10.272814 0.001588 23 C 1.803516 0.167580 2.464884 0.622361 23.900124 0.24335604E+03 0.49977691E+04 7.666045 5.539966 -0.045058 2.051603 0.999349 21.766534 60.399088 0.630621 0.472937 -1.020761 -0.008000 -0.022237 -0.053445 0.058437 0.056608 -0.060451 -0.079198 0.027249 -0.112220 -0.100139 -0.032666 0.132805 9.273885 7.927226 -1.448913 2.459015 8.812856 3.531717 11.081573 0.002444 24 C 0.059329 2.877652 6.329678 0.616798 25.151872 0.25190425E+03 0.52209823E+04 7.943202 5.637699 -0.140177 2.010801 0.999278 22.184966 61.952182 0.624582 0.473151 -1.020095 -0.047388 0.034416 0.019700 0.061792 0.008899 0.051214 -0.087777 -0.093880 0.111129 -0.104821 -0.021066 0.125887 9.744875 12.640287 -1.849360 -1.794445 8.114593 3.943205 8.479746 -0.000412 25 C 4.962864 1.928716 5.967100 0.567186 24.850058 0.26855725E+03 0.56323308E+04 7.854016 5.780101 -0.079314 2.027164 0.999430 22.414170 62.109283 0.626022 0.466515 -1.027992 0.040331 0.020571 0.016407 0.048155 -0.007636 -0.025086 -0.035753 -0.184558 -0.060832 -0.093031 -0.019049 0.112080 9.480027 15.315640 1.673301 2.091722 5.242339 1.558072 7.882102 -0.006099 26 C 3.333021 1.018847 4.276150 -0.118004 32.814976 0.41494793E+03 0.96845015E+04 9.112411 6.964567 -0.115761 1.942781 0.999283 29.169315 84.750241 0.598682 0.438355 -1.046060 -0.009416 0.004803 0.001873 0.010735 -0.012600 -0.034770 -0.032347 -0.044853 -0.029038 -0.059995 0.013036 0.046959 10.512047 12.382729 1.130290 3.439288 7.742042 4.295914 11.411371 0.001450 27 C 2.054145 0.922206 3.747729 -0.004723 37.303524 0.41083799E+03 0.94093012E+04 9.557441 6.634400 0.149174 2.062932 0.999285 26.196228 71.467790 0.665664 0.401757 -1.086771 0.009321 0.023374 0.032521 0.041120 -0.014935 0.003204 -0.008437 0.014604 -0.046185 -0.019417 -0.006191 0.025608 12.072872 11.630883 -0.024328 1.963209 9.387898 6.660969 15.199835 0.007933 28 C 8.373852 6.665172 3.711959 -0.115773 33.858057 0.42597188E+03 0.99877464E+04 9.221689 6.992514 -0.083360 1.946923 0.999402 29.315873 84.832517 0.606879 0.430444 -1.052877 -0.008590 0.003492 -0.005222 0.010642 -0.015734 0.018531 0.035711 -0.000650 -0.080989 -0.056016 0.020288 0.035727 10.794387 10.294196 1.945157 -1.413683 8.912219 -5.755984 13.176746 0.001295 29 C 6.869291 7.479427 2.045398 -0.113494 33.166080 0.41435123E+03 0.96668507E+04 9.169565 6.952127 -0.143309 1.933406 0.999368 29.146574 84.660830 0.600194 0.437419 -1.046645 0.004344 0.002600 0.015152 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0.048851 0.057570 0.023287 0.036877 -0.055426 0.036259 -0.061235 -0.086161 0.036185 0.049976 10.237951 18.101476 0.332764 0.039192 6.583414 0.724706 6.028962 0.026073 71 O 3.509896 7.896836 9.109989 -0.522711 28.652343 0.44133704E+03 0.10088837E+05 7.302305 6.381850 0.540363 2.215759 0.999006 27.069692 69.164716 0.774250 0.346062 -1.150619 0.043070 -0.016208 0.027467 0.053593 0.010200 0.005111 0.007138 -0.072921 0.081520 -0.051661 0.017920 0.033741 7.851766 8.564525 1.432398 1.249394 5.713803 1.313928 9.276971 0.032635 72 O 7.819909 9.767978 14.436479 -0.548972 39.140548 0.54711977E+03 0.13242640E+05 9.248916 7.275797 0.113028 2.076545 0.997110 28.058277 74.602153 0.697435 0.362836 -1.133181 -0.020154 -0.007098 -0.029966 0.036804 0.040517 -0.007239 -0.066607 0.057648 -0.001340 -0.089107 0.012828 0.076279 10.929953 10.960836 -0.304507 6.268177 6.895850 0.223829 14.933174 0.049806 73 O 1.865927 5.871479 10.288776 -0.521176 35.018070 0.50908000E+03 0.12079238E+05 8.478147 6.970151 0.288509 2.140807 0.998563 27.310554 71.456328 0.721312 0.357874 -1.139223 0.017723 -0.027896 0.019065 0.038154 -0.000228 -0.060917 0.025076 -0.040831 -0.200984 -0.102947 0.038279 0.064668 9.529299 8.508205 3.849284 -0.819225 13.256140 -3.166040 6.823552 0.047582 74 O -0.387886 1.437284 15.359997 -0.540690 39.150807 0.53783364E+03 0.12950016E+05 9.215863 7.187719 0.197107 2.104740 0.998184 27.831273 73.577551 0.706185 0.360218 -1.136309 0.033924 0.020959 -0.014369 0.042386 0.003469 0.035774 0.009176 -0.105089 0.130846 -0.084359 0.027138 0.057222 10.904946 7.522726 1.593873 -0.783716 12.157620 -6.832245 13.034493 0.048183 75 O 5.205158 3.480118 13.382887 -0.489470 26.271678 0.39897587E+03 0.88811876E+04 6.848842 6.043020 0.765069 2.302573 0.999416 26.196351 65.756782 0.801658 0.343236 -1.154549 -0.020634 -0.011312 -0.018795 0.030116 -0.006497 -0.045658 0.007338 0.017857 -0.128599 -0.064967 0.010732 0.054234 7.373986 10.843327 -0.173217 -1.200128 5.444706 -0.863180 5.833925 0.064056 76 O 8.263616 2.604177 14.119426 -0.546444 37.584461 0.53420541E+03 0.12839051E+05 8.926309 7.147441 0.228079 2.112934 0.998079 27.867554 73.571071 0.710653 0.358611 -1.137744 0.023035 -0.019942 -0.048856 0.057578 -0.023289 0.036878 0.055415 0.036241 -0.061185 -0.086147 0.036178 0.049969 10.237778 18.101172 -0.332742 0.039172 6.583293 -0.724675 6.028868 0.026142 77 O 4.334460 2.756336 15.278702 -0.522719 28.654647 0.44138102E+03 0.10090110E+05 7.302743 6.382207 0.540251 2.215706 0.999006 27.070659 69.168466 0.774220 0.346066 -1.150614 -0.043076 -0.016221 -0.027477 0.053607 -0.010190 0.005097 -0.007153 -0.072947 0.081476 -0.051663 0.017913 0.033750 7.852264 8.565127 -1.432518 1.249487 5.714118 -1.314015 9.277547 0.032885 78 O 0.024446 4.627478 9.952212 -0.548951 39.143073 0.54715852E+03 0.13243855E+05 9.249448 7.276162 0.112770 2.076463 0.997109 28.058811 74.605121 0.697400 0.362846 -1.133169 0.020149 -0.007106 0.029970 0.036805 -0.040517 -0.007240 0.066615 0.057675 -0.001304 -0.089121 0.012837 0.076284 10.930651 10.961455 0.304506 6.268648 6.896240 -0.223866 14.934259 0.049718 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.995828 The total net atomic charge of the unit cell is 0.000001 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= 78368 The rms potential error without charges in kcal/mol is= 7.84858 The rms potential error with partial charges in kcal/mol is= 1.02094 The RRMSE value at monopole order= 0.13008 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.02548 The RRMSE value at monopole order with cloud penetration is= 0.13066 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52411 The RRMSE value at dipole order= 0.06678 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51626 The RRMSE value at dipole order with cloud penetration= 0.06578 ****************************************************** 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.