44 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.409800 0.000000 0.000000 }, { -3.224668 8.840014 0.000000 }, { -0.065210 -0.093201 11.741449 }] Co -1.832358 7.796437 5.870724 0.946581 Co 5.232148 7.615153 8.083753 1.046093 Co 7.984885 0.996977 0.000000 0.959184 Co 5.393625 7.571585 2.213028 1.044400 H 7.343140 3.821773 2.754544 0.134552 H 7.151652 2.867581 7.253867 0.131353 H 1.041312 8.161588 8.625268 0.134699 H 0.275730 7.747901 1.383143 0.131563 C 6.145147 5.218926 6.932151 0.603193 C 6.378754 5.854060 3.872330 0.611234 C 8.114219 1.370647 3.062170 0.614225 C 8.403888 0.923928 6.106728 0.639236 C 6.760860 4.312922 5.917690 -0.048545 C 6.827880 4.594303 4.547463 -0.028311 C 7.319826 3.632446 3.664506 -0.120806 C 7.775612 2.398346 4.114204 -0.019399 C 7.769276 2.125693 5.498521 -0.017405 C 7.218060 3.072774 6.349776 -0.109088 C 2.829618 7.608131 1.061427 0.603488 C 3.281027 7.952047 9.743054 0.612180 C -1.525635 8.045994 8.932894 0.614556 C -1.979363 8.258236 0.236003 0.638990 C 1.767473 7.876080 0.046966 -0.049496 C 1.943639 7.942267 10.418188 -0.029115 C 0.871438 8.074804 9.535231 -0.120413 C -0.444128 8.080075 9.984928 -0.019233 C -0.698100 7.980686 11.369245 -0.016242 C 0.445740 7.880606 0.479051 -0.108984 O 6.059455 6.495130 6.635093 -0.645785 O 5.712153 4.780291 7.956006 -0.474052 O -2.528333 6.984090 4.060193 -0.561558 O 5.470655 5.707392 2.971761 -0.504132 O 8.367559 1.778456 1.912682 -0.574061 O 8.042649 0.165554 3.421458 -0.526377 O 0.151532 0.582383 5.701648 -0.558875 O 7.788516 0.334911 7.031954 -0.544388 O 4.057911 7.964973 0.764368 -0.642311 O 2.565926 7.051039 2.085281 -0.470018 O 7.395023 -0.028441 9.930918 -0.564395 O 3.454439 7.048674 8.842485 -0.501705 O -1.229338 8.423746 7.783407 -0.573460 O -2.633232 7.565781 9.292183 -0.525311 O 0.462584 0.295334 11.572372 -0.565214 O -2.321830 7.478274 1.161229 -0.546849 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 -1.832358 7.796437 5.870724 0.946581 96.519385 0.20790699E+04 0.67108076E+05 16.114558 14.054252 0.523183 2.036559 0.998444 45.255166 119.606353 0.532626 0.356269 -1.191833 0.049327 0.054315 -0.043270 0.085179 0.006845 0.082022 -0.033464 -0.065852 -0.128118 -0.116008 0.042099 0.073909 18.060256 14.477867 0.248992 3.297239 16.472598 3.525558 23.230304 2.673286 2 Co 5.232148 7.615153 8.083753 1.046093 97.037541 0.19854451E+04 0.63077794E+05 16.004300 13.480277 0.600041 2.086771 0.997313 43.352295 112.072675 0.561716 0.343219 -1.208235 -0.028796 -0.027806 0.004326 0.040263 -0.024064 0.037462 -0.011961 0.058952 0.071194 -0.049949 -0.014339 0.064289 19.093733 21.555917 -5.021489 -3.856536 15.619562 2.058111 20.105719 2.924075 3 Co 7.984885 0.996977 0.000000 0.959184 96.364091 0.20729493E+04 0.66871507E+05 16.115426 14.047316 0.509006 2.033389 0.998437 45.134814 119.313460 0.531893 0.356968 -1.191066 0.040661 0.055964 -0.046819 0.083530 0.041812 -0.053719 0.062916 -0.069847 -0.184334 -0.123769 0.027903 0.095865 18.069631 16.075650 0.832090 2.191574 14.873931 4.322551 23.259313 2.692054 4 Co 5.393625 7.571585 2.213028 1.044400 97.170930 0.19884992E+04 0.63203318E+05 16.021766 13.492645 0.597072 2.085681 0.997323 43.378809 112.190928 0.561296 0.343321 -1.208065 -0.014427 -0.034992 0.006104 0.038338 -0.035908 -0.025683 0.028721 -0.010492 0.076059 -0.048974 -0.014045 0.063019 19.117168 19.568617 -5.766331 3.250000 17.662205 -2.924873 20.120681 2.920512 5 H 7.343140 3.821773 2.754544 0.134552 1.074329 0.79389558E+01 0.77513791E+02 1.714572 1.634865 -1.105223 2.373227 0.997371 3.351583 9.249386 0.496888 1.262501 -0.713864 0.003159 0.010935 -0.040685 0.042247 0.001953 -0.001337 -0.008403 -0.009281 0.030260 -0.010088 -0.004842 0.014930 1.741514 1.360090 -0.116088 -0.053180 1.700850 -0.117732 2.163601 -0.000085 6 H 7.151652 2.867581 7.253867 0.131353 1.100896 0.81635373E+01 0.80043003E+02 1.721240 1.640371 -1.154436 2.344974 0.996816 3.372469 9.242894 0.505387 1.236053 -0.719637 -0.004649 -0.011353 0.040184 0.042015 -0.000498 0.004492 -0.006605 -0.001528 0.033392 -0.008256 -0.006189 0.014445 1.747825 1.375460 -0.112185 -0.070698 1.695344 -0.193245 2.172672 0.000078 7 H 1.041312 8.161588 8.625268 0.134699 1.073730 0.79304131E+01 0.77380785E+02 1.711189 1.631820 -1.105872 2.372870 0.997385 3.347392 9.223659 0.498527 1.259156 -0.714603 0.009221 0.006698 -0.040742 0.042306 0.004592 -0.007615 -0.004010 0.004394 0.030443 -0.010198 -0.004862 0.015060 1.737971 1.731794 0.020830 -0.092247 1.323206 -0.090028 2.158912 -0.000126 8 H 0.275730 7.747901 1.383143 0.131563 1.098378 0.81388996E+01 0.79726115E+02 1.717358 1.636937 -1.151402 2.346656 0.996849 3.366492 9.216478 0.506456 1.234610 -0.719983 -0.009184 -0.008223 0.040248 0.042093 0.000082 -0.007703 0.001887 0.001821 0.033717 -0.008215 -0.006277 0.014492 1.743730 1.725976 0.017128 -0.156869 1.338310 -0.132163 2.166905 0.000085 9 C 6.145147 5.218926 6.932151 0.603193 23.603997 0.24938674E+03 0.51542349E+04 7.616357 5.618118 -0.104022 2.026220 0.999490 22.085019 61.523438 0.624418 0.474613 -1.019626 -0.040382 0.058063 0.013222 0.071950 0.006119 0.096193 -0.004716 0.110962 -0.107761 -0.092814 -0.036646 0.129460 9.171522 5.394311 -2.024786 -2.528412 12.788633 2.149802 9.331622 0.001599 10 C 6.378754 5.854060 3.872330 0.611234 24.650783 0.26016678E+03 0.54454375E+04 7.960455 5.793860 -0.188217 2.002076 0.999350 22.266913 62.845311 0.604797 0.483855 -1.012632 -0.022548 0.045708 -0.031987 0.060174 -0.018659 -0.108815 0.046079 0.081533 0.089365 -0.093544 -0.053610 0.147155 9.855556 6.427908 -1.742759 2.745670 14.725383 -2.706157 8.413376 -0.001350 11 C 8.114219 1.370647 3.062170 0.614225 23.531870 0.24961600E+03 0.51664317E+04 7.632332 5.636404 -0.120018 2.022485 0.999353 22.111564 61.887020 0.620047 0.477269 -1.016968 0.024652 -0.033084 -0.035516 0.054440 0.012773 0.029824 -0.026400 0.173246 -0.192493 -0.090831 -0.033027 0.123858 9.215881 4.520254 -1.433791 -1.562092 11.988091 2.521750 11.139297 -0.004271 12 C 8.403888 0.923928 6.106728 0.639236 24.267243 0.25081664E+03 0.51948775E+04 7.811459 5.667663 -0.211746 1.996823 0.999152 21.862457 61.109655 0.615750 0.480267 -1.015892 0.019629 -0.045557 0.023226 0.054774 0.049369 0.030422 0.086619 -0.024773 0.078864 -0.082661 -0.038748 0.121410 9.590621 8.124163 -3.473691 -0.402254 11.969560 -3.977181 8.678141 0.000419 13 C 6.760860 4.312922 5.917690 -0.048545 41.781223 0.45066198E+03 0.10599325E+05 10.358482 7.011879 0.064855 2.017519 0.999368 27.622092 77.229502 0.636546 0.409119 -1.078131 -0.005545 -0.046016 -0.024109 0.052244 0.001995 0.007958 -0.004724 0.016933 -0.026510 -0.014052 -0.001446 0.015498 13.509439 7.442209 -5.606318 -2.075404 18.972489 2.374631 14.113619 0.004013 14 C 6.827880 4.594303 4.547463 -0.028311 41.821144 0.45008684E+03 0.10589599E+05 10.401364 7.036644 -0.047979 1.986968 0.999036 27.424705 76.861499 0.631040 0.412540 -1.075159 -0.006876 -0.043817 0.001629 0.044384 0.011458 -0.001153 0.003085 0.035929 -0.061170 -0.021436 -0.010067 0.031503 13.583328 6.999762 -5.220217 -0.214965 19.889176 -1.595155 13.861046 0.003697 15 C 7.319826 3.632446 3.664506 -0.120806 37.947743 0.43396942E+03 0.10232843E+05 9.963161 7.043322 -0.046929 1.960155 0.999506 29.527840 85.965559 0.605957 0.428674 -1.052917 -0.001414 -0.002163 0.015302 0.015518 0.036708 -0.004266 -0.010491 0.062192 0.009047 -0.050741 0.002600 0.048141 12.657245 7.006503 -5.534103 -1.096830 20.313523 1.591361 10.651708 0.001792 16 C 7.775612 2.398346 4.114204 -0.019399 40.924845 0.43457923E+03 0.10114657E+05 10.235574 6.885001 0.076773 2.032676 0.999218 26.897430 74.474279 0.643359 0.409044 -1.079669 -0.008608 0.031613 0.025448 0.041486 0.012411 -0.011319 -0.013618 0.032061 -0.051295 -0.026835 -0.006677 0.033511 13.446704 6.506236 -4.569863 -1.068013 18.672480 2.897784 15.161394 0.006537 17 C 7.769276 2.125693 5.498521 -0.017405 41.196482 0.43376278E+03 0.10096120E+05 10.277268 6.885185 -0.045236 1.994687 0.998828 26.900667 74.610656 0.642087 0.409836 -1.078591 -0.018788 0.027244 -0.014738 0.036227 0.027645 -0.011270 -0.001524 0.037661 -0.056812 -0.026553 -0.018161 0.044714 13.509493 8.006572 -6.365122 0.417158 18.870485 -1.852300 13.651422 0.008096 18 C 7.218060 3.072774 6.349776 -0.109088 37.428509 0.42678325E+03 0.10021136E+05 9.859019 6.978085 -0.097218 1.943205 0.999448 29.430220 85.491846 0.609677 0.427855 -1.053456 -0.016182 0.001523 -0.020334 0.026032 0.028106 0.014948 -0.010517 0.080602 0.008852 -0.054364 0.003985 0.050379 12.448527 7.479714 -5.989249 -1.061490 19.593477 0.694556 10.272389 0.002708 19 C 2.829618 7.608131 1.061427 0.603488 23.596584 0.24933757E+03 0.51528874E+04 7.616302 5.618775 -0.100792 2.027706 0.999502 22.069147 61.474239 0.624189 0.474818 -1.019531 0.068841 -0.017972 0.013107 0.072345 -0.030907 -0.038078 0.088393 -0.092122 -0.107915 -0.092994 -0.036114 0.129108 9.171509 13.227393 0.831147 2.887344 4.958767 -1.637552 9.328368 0.001385 20 C 3.281027 7.952047 9.743054 0.612180 24.626776 0.25989642E+03 0.54385980E+04 7.956212 5.791310 -0.180660 2.004536 0.999362 22.257283 62.820109 0.604832 0.483932 -1.012548 0.050963 -0.004977 -0.032176 0.060476 -0.040852 0.080922 -0.086919 -0.038497 0.089587 -0.093929 -0.054004 0.147932 9.849814 14.863444 1.336103 -3.479402 6.277519 1.652080 8.408480 0.000316 21 C -1.525635 8.045994 8.932894 0.614556 23.498636 0.24927750E+03 0.51568036E+04 7.623014 5.631382 -0.105743 2.027589 0.999375 22.079743 61.748141 0.620627 0.477066 -1.017248 -0.039156 0.011523 -0.035361 0.054004 -0.045853 -0.035264 0.019912 -0.150469 -0.191397 -0.091097 -0.033392 0.124489 9.202469 12.015676 1.306209 2.895848 4.469502 -0.603150 11.122230 -0.004270 22 C -1.979363 8.258236 0.236003 0.638990 24.270624 0.25080888E+03 0.51951162E+04 7.813120 5.667894 -0.210568 1.997137 0.999156 21.874403 61.162304 0.615633 0.480321 -1.015778 -0.049658 0.002684 0.022743 0.054684 0.045464 0.070820 0.057688 -0.043380 0.079587 -0.082141 -0.038606 0.120746 9.594075 13.762832 -1.420314 -3.600516 6.340573 -1.740575 8.678822 -0.000163 23 C 1.767473 7.876080 0.046966 -0.049496 41.790423 0.45081057E+03 0.10604268E+05 10.362305 7.014621 0.076643 2.021503 0.999382 27.625683 77.258481 0.636171 0.409304 -1.077950 -0.041672 -0.020570 -0.024427 0.052501 -0.003540 -0.007070 0.005569 -0.015469 -0.026422 -0.013935 -0.001150 0.015085 13.515326 21.249942 -0.576288 2.940753 5.188423 -1.134640 14.107612 0.004292 24 C 1.943639 7.942267 10.418188 -0.029115 41.848525 0.45047582E+03 0.10601901E+05 10.408751 7.041872 -0.042052 1.988857 0.999050 27.436073 76.925159 0.630460 0.412796 -1.074905 -0.039292 -0.021255 0.001938 0.044715 -0.002619 0.003242 0.000107 -0.042022 -0.060120 -0.021097 -0.010097 0.031194 13.593461 21.762425 0.157849 -1.427414 5.155866 -0.748865 13.862091 0.003449 25 C 0.871438 8.074804 9.535231 -0.120413 37.927378 0.43376419E+03 0.10226376E+05 9.959118 7.041574 -0.046379 1.960299 0.999513 29.519920 85.924192 0.606068 0.428664 -1.052966 -0.001509 -0.001887 0.015467 0.015655 0.008209 -0.008476 -0.007240 -0.095251 0.008528 -0.050903 0.002592 0.048311 12.650721 22.304158 0.051022 1.865200 5.004560 -0.484374 10.643446 0.002014 26 C -0.444128 8.080075 9.984928 -0.019233 40.899644 0.43445559E+03 0.10110948E+05 10.231224 6.884263 0.075477 2.032334 0.999214 26.891681 74.452601 0.643367 0.409073 -1.079662 0.032544 0.003048 0.025317 0.041344 -0.000850 -0.009047 -0.015124 -0.040998 -0.052466 -0.027141 -0.006639 0.033780 13.438276 20.181266 0.420973 3.077272 4.991044 -0.009626 15.142519 0.006250 27 C -0.698100 7.980686 11.369245 -0.016242 41.187790 0.43355951E+03 0.10090822E+05 10.279181 6.885657 -0.047136 1.994304 0.998823 26.890651 74.595659 0.641734 0.410085 -1.078361 0.031708 -0.007950 -0.014531 0.035773 0.008911 0.002644 -0.011126 -0.065150 -0.057084 -0.026935 -0.018136 0.045070 13.514855 21.713596 -1.373086 -1.892903 5.185475 -0.242185 13.645494 0.008210 28 C 0.445740 7.880606 0.479051 -0.108984 37.415565 0.42660824E+03 0.10015638E+05 9.856951 6.976703 -0.096237 1.943634 0.999448 29.419190 85.443805 0.609753 0.427861 -1.053490 0.006942 -0.014487 -0.020314 0.025898 -0.004489 -0.015374 0.010389 -0.097574 0.008972 -0.054428 0.004203 0.050225 12.447340 22.034378 -0.681347 1.010828 5.045555 -0.758088 10.262089 0.002619 29 O 6.059455 6.495130 6.635093 -0.645785 43.911209 0.67329712E+03 0.17146726E+05 9.919447 8.002745 0.245763 2.081961 0.999241 30.101557 81.819046 0.674263 0.356699 -1.139200 -0.043726 -0.058582 -0.022465 0.076475 0.001197 0.047530 -0.022834 -0.031078 -0.054472 -0.063901 0.017523 0.046378 11.890178 6.707672 -1.956708 -1.442090 19.428707 1.918088 9.534155 0.074029 30 O 5.712153 4.780291 7.956006 -0.474052 23.386986 0.34466904E+03 0.74067064E+04 6.285015 5.608932 0.864267 2.345617 0.999349 25.488489 63.139689 0.832710 0.342286 -1.153795 -0.003919 0.003423 -0.009687 0.010996 0.032175 0.044467 -0.026113 0.161239 0.039162 -0.103970 0.004927 0.099043 6.533016 5.015024 0.168711 -2.018416 6.154409 -0.780486 8.429616 0.016474 31 O -2.528333 6.984090 4.060193 -0.561558 38.015475 0.58346387E+03 0.14349928E+05 9.042456 7.513676 0.166680 2.082082 0.998594 28.574709 76.562399 0.686354 0.362846 -1.133275 -0.025517 -0.005280 -0.019104 0.032310 0.026922 -0.078363 0.048950 -0.039013 -0.040865 -0.112495 0.039222 0.073274 10.305718 6.364459 1.115313 1.531623 13.900713 1.289539 10.651981 0.034977 32 O 5.470655 5.707392 2.971761 -0.504132 27.518588 0.40811030E+03 0.91411649E+04 7.123983 6.120847 0.707913 2.293127 0.998883 26.200191 66.091254 0.794338 0.344252 -1.153054 0.003111 -0.020685 0.013111 0.024687 -0.007196 0.007015 0.009516 0.094043 0.100206 -0.065292 0.026158 0.039134 7.896042 7.435729 -1.197740 3.440907 7.647468 -1.909224 8.604928 0.058484 33 O 8.367559 1.778456 1.912682 -0.574061 33.778547 0.49084189E+03 0.11530580E+05 8.206674 6.765987 0.532775 2.201674 0.999412 27.845110 72.283074 0.745495 0.349745 -1.146796 0.035573 0.010420 0.049677 0.061983 0.012567 -0.008534 -0.025336 0.122983 0.061527 -0.079029 0.022629 0.056401 9.268493 5.331843 -0.231969 -1.671027 7.367339 1.538431 15.106295 0.032674 34 O 8.042649 0.165554 3.421458 -0.526377 34.115999 0.52552454E+03 0.12592967E+05 8.429368 7.146035 0.177443 2.111899 0.996985 27.435159 72.588701 0.701459 0.364392 -1.131929 -0.008805 0.022960 0.023917 0.034303 0.009390 0.025667 -0.033603 -0.003895 -0.135421 -0.067205 0.029036 0.038168 9.580722 5.355494 -1.586326 -0.014756 15.095983 1.340606 8.290691 0.052581 35 O 0.151532 0.582383 5.701648 -0.558875 32.846627 0.50757821E+03 0.12043240E+05 8.119908 6.947088 0.361737 2.154770 0.998434 27.866191 73.077918 0.723989 0.356561 -1.139463 -0.033521 -0.000803 0.000793 0.033540 -0.001579 0.009414 0.075404 0.062351 -0.033274 -0.094543 0.035557 0.058986 9.000276 10.848485 -4.498373 -0.458450 9.497067 -0.201938 6.655277 0.052453 36 O 7.788516 0.334911 7.031954 -0.544388 33.794906 0.47335102E+03 0.11002661E+05 8.211415 6.636831 0.569280 2.236194 0.998747 26.938443 69.218341 0.755131 0.348955 -1.149178 -0.006121 0.017649 -0.022972 0.029609 0.050628 -0.008559 0.015653 -0.055281 0.087881 -0.074611 0.026633 0.047979 9.536701 6.193492 0.144602 -1.539258 10.561647 -5.701116 11.854963 0.049810 37 O 4.057911 7.964973 0.764368 -0.642311 43.873425 0.67258460E+03 0.17129101E+05 9.930640 8.011919 0.195204 2.068275 0.999098 30.043548 81.741367 0.671987 0.357896 -1.137910 -0.041080 -0.062131 -0.022372 0.077771 0.012354 -0.037986 0.035435 0.021943 -0.055000 -0.063627 0.018126 0.045501 11.905639 19.222007 2.598799 2.307159 6.948975 -0.696764 9.545934 0.077736 38 O 2.565926 7.051039 2.085281 -0.470018 23.193921 0.34113536E+03 0.73107055E+04 6.245251 5.575598 0.868195 2.348343 0.999342 25.404176 62.810901 0.836346 0.341733 -1.154451 0.003634 -0.002917 -0.008947 0.010087 -0.026796 -0.039875 0.033260 -0.164925 0.038812 -0.103935 0.004661 0.099274 6.490156 5.871492 0.491942 -0.043755 5.226901 -2.147330 8.372074 0.018576 39 O 7.395023 -0.028441 9.930918 -0.564395 38.237418 0.58753972E+03 0.14479535E+05 9.090308 7.550186 0.160176 2.080539 0.998398 28.629408 76.859565 0.683092 0.363839 -1.132173 0.003018 -0.024808 -0.019496 0.031696 0.034919 0.075291 -0.059368 -0.007149 -0.040302 -0.116988 0.041286 0.075702 10.364396 12.366373 3.295439 0.690080 8.005353 1.895036 10.721463 0.032922 40 O 3.454439 7.048674 8.842485 -0.501705 27.399482 0.40596669E+03 0.90804434E+04 7.101781 6.103293 0.709466 2.294672 0.998873 26.146376 65.891779 0.795830 0.344088 -1.153286 -0.020199 -0.004588 0.012084 0.023981 -0.036502 0.006977 0.009730 -0.062319 0.102653 -0.066185 0.026810 0.039375 7.869720 8.359977 -0.845455 -2.957388 6.671801 2.571989 8.577382 0.059655 41 O -1.229338 8.423746 7.783407 -0.573460 33.494552 0.48604990E+03 0.11386899E+05 8.150786 6.725056 0.540645 2.205282 0.999437 27.761887 71.903993 0.749272 0.348933 -1.147779 -0.006341 0.035930 0.048211 0.060460 -0.031212 -0.018179 -0.015023 -0.126353 0.064820 -0.085465 0.022894 0.062572 9.199633 7.222336 0.473766 1.989265 5.389765 -1.037813 14.986799 0.031165 42 O -2.633232 7.565781 9.292183 -0.525311 34.087489 0.52507766E+03 0.12579029E+05 8.423912 7.142517 0.173908 2.110738 0.996998 27.422633 72.535827 0.701734 0.364343 -1.132017 0.025112 -0.000400 0.023579 0.034449 0.007622 -0.040288 0.014331 -0.010548 -0.135686 -0.067706 0.030597 0.037109 9.573926 14.960454 1.920486 1.265243 5.475729 0.447047 8.285594 0.054197 43 O 0.462584 0.295334 11.572372 -0.565214 33.012950 0.51070112E+03 0.12135743E+05 8.144264 6.965822 0.393738 2.163463 0.998484 27.953473 73.358731 0.723431 0.356295 -1.139694 0.011671 -0.029891 0.002073 0.032155 -0.019191 0.067947 0.034223 -0.049592 -0.041479 -0.095063 0.035836 0.059227 9.029772 12.598671 -3.891558 -0.034711 7.815743 -0.500743 6.674902 0.048769 44 O -2.321830 7.478274 1.161229 -0.546849 33.944654 0.47582113E+03 0.11075491E+05 8.237636 6.656011 0.560875 2.232599 0.998738 26.991620 69.424047 0.753653 0.349153 -1.148910 0.019146 0.001825 -0.022261 0.029418 0.055941 0.017299 -0.003763 -0.020410 0.091158 -0.074421 0.027957 0.046464 9.569036 9.993037 1.522480 -4.848735 6.820883 -3.412242 11.893188 0.048059 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999783 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= 74035 The rms potential error without charges in kcal/mol is= 5.69766 The rms potential error with partial charges in kcal/mol is= 1.09413 The RRMSE value at monopole order= 0.19203 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.09654 The RRMSE value at monopole order with cloud penetration is= 0.19245 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56125 The RRMSE value at dipole order= 0.09851 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55493 The RRMSE value at dipole order with cloud penetration= 0.09740 ****************************************************** 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.