72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.119300 0.000000 0.000000 }, { 2.531813 10.958635 0.000000 }, { 4.599774 1.827287 10.227324 }] Co 13.761433 7.615891 5.126242 0.732531 Co 13.223441 5.255952 2.965413 1.108681 Co 6.175643 8.849299 10.136199 1.040690 Co 4.489454 5.170031 5.101082 0.732688 Co 5.027446 7.529970 7.261911 1.108686 Co 0.955944 3.936623 0.091125 1.040799 H 2.974566 5.360117 0.798754 0.438802 H 3.415033 10.863233 1.459439 0.154553 H 12.017291 1.724580 5.082980 0.138241 H 13.996328 10.651930 6.054576 0.104671 H 10.457901 7.934965 8.812885 0.154284 H 8.640379 8.061054 5.182185 0.141431 H 10.750993 8.129463 4.191157 0.103821 H 15.276321 7.425805 9.428570 0.438792 H 14.835854 1.922689 8.767885 0.154514 H 6.233596 11.061342 5.144344 0.138218 H 4.254559 2.133992 4.172748 0.104623 H 7.792986 4.850957 1.414439 0.154241 H 9.610508 4.724868 5.045139 0.141398 H 7.499894 4.656459 6.036167 0.103769 C 13.834181 8.375512 2.317512 0.564249 C 14.100112 9.666683 3.054902 0.107159 C 14.441969 10.838107 2.404444 -0.138832 C 12.115715 1.022338 3.170470 0.031113 C 11.921261 0.949760 4.542977 -0.146536 C 14.119552 10.697513 5.113662 0.096946 C 12.548749 2.320700 2.518990 0.586509 C 13.037615 7.841196 7.932312 0.554276 C 11.706393 7.937023 7.205150 0.105865 C 10.494393 7.951690 7.863789 -0.149064 C 9.327420 7.990895 7.107990 0.045537 C 9.423433 8.039911 5.720142 -0.154968 C 10.684688 8.058310 5.136162 0.099916 C 7.976359 7.939079 7.768675 0.589789 C 4.416706 4.410410 7.909812 0.564252 C 4.150775 3.119239 7.172422 0.107153 C 3.808918 1.947815 7.822880 -0.138874 C 6.135172 11.763584 7.056854 0.031067 C 6.329626 11.836162 5.684347 -0.146585 C 4.131335 2.088409 5.113662 0.096925 C 5.702138 10.465222 7.708334 0.586511 C 5.213272 4.944726 2.295012 0.554277 C 6.544494 4.848899 3.022174 0.105862 C 7.756494 4.834232 2.363535 -0.149122 C 8.923467 4.795027 3.119334 0.045492 C 8.827454 4.746011 4.507182 -0.155022 C 7.566199 4.727612 5.091162 0.099882 C 10.274528 4.846843 2.458649 0.589808 N 13.962486 9.587526 4.390590 -0.208932 N 11.807507 7.979102 5.858211 -0.217017 N 4.288401 3.198396 5.836734 -0.208969 N 6.443380 4.806820 4.369113 -0.217060 O 13.535236 7.391305 3.065129 -0.508675 O 2.761000 8.365728 1.066710 -0.495938 O 12.814175 3.263024 3.297289 -0.549449 O 1.490616 2.325527 1.264097 -0.568834 O 14.045333 7.792183 7.155036 -0.520648 O 13.077828 7.827052 9.165728 -0.477846 O 7.835437 8.601616 8.821067 -0.538312 O 7.109030 7.223797 7.187763 -0.575211 O 2.188212 5.334561 0.962391 -0.986447 O 4.706972 7.224912 5.212867 -0.661683 O 4.715651 5.394617 7.162195 -0.508906 O 15.489887 4.420194 9.160614 -0.496076 O 5.436712 9.522898 6.930035 -0.549491 O 16.760271 10.460395 8.963227 -0.568844 O 4.205554 4.993739 3.072288 -0.520927 O 5.173059 4.958870 1.061596 -0.478056 O 10.415450 4.184306 1.406257 -0.538335 O 11.141857 5.562125 3.039561 -0.575275 O 16.062675 7.451361 9.264933 -0.986437 O 13.543915 5.561010 5.014457 -0.661650 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 13.761433 7.615891 5.126242 0.732531 95.188541 0.19431331E+04 0.62411230E+05 17.387055 14.701905 0.564504 2.008560 0.995209 51.274443 140.568277 0.457162 0.417134 -1.132126 0.066851 -0.095534 -0.003653 0.116658 0.034731 0.017899 0.017206 0.018588 0.243848 -0.076645 -0.011260 0.087904 20.507282 19.355258 -2.164032 -0.505336 20.685041 -0.538578 21.481547 -0.149791 2 Co 13.223441 5.255952 2.965413 1.108681 88.003698 0.15980258E+04 0.48560011E+05 16.402240 13.226867 0.570157 2.089168 0.995324 42.914170 112.019180 0.490964 0.410546 -1.144087 -0.008946 0.008882 0.018034 0.022003 0.031570 -0.016617 -0.025562 -0.009094 0.237510 -0.071609 -0.017129 0.088738 20.435139 22.813781 3.939433 4.720292 20.408607 1.547407 18.083029 2.909771 3 Co 6.175643 8.849299 10.136199 1.040690 92.636032 0.19024191E+04 0.60025503E+05 15.650466 13.313418 0.546474 2.075709 0.995983 43.337362 113.042487 0.555613 0.349385 -1.198310 -0.003527 -0.011732 0.014082 0.018665 0.047639 0.025459 -0.018660 -0.068041 -0.158939 -0.075500 -0.009717 0.085217 18.342778 12.801621 1.510255 3.572080 18.065562 -1.679562 24.161150 2.799893 4 Co 4.489454 5.170031 5.101082 0.732688 95.172668 0.19427070E+04 0.62394744E+05 17.386150 14.701076 0.564701 2.008634 0.995210 51.268226 140.552628 0.457134 0.417179 -1.132085 -0.066878 0.095547 0.003632 0.116684 0.034982 0.018105 0.017302 0.018642 0.244025 -0.076922 -0.011162 0.088084 20.506318 19.354024 -2.163841 -0.505420 20.683861 -0.538595 21.481068 -0.161911 5 Co 5.027446 7.529970 7.261911 1.108686 88.003691 0.15980290E+04 0.48560106E+05 16.402204 13.226857 0.570216 2.089187 0.995324 42.913951 112.018409 0.490966 0.410544 -1.144088 0.008972 -0.008922 -0.018033 0.022029 0.031554 -0.016502 -0.025420 -0.009135 0.237480 -0.071589 -0.017035 0.088624 20.435043 22.812640 3.939648 4.720187 20.409424 1.547550 18.083067 2.909935 6 Co 0.955944 3.936623 0.091125 1.040799 92.626405 0.19021718E+04 0.60015299E+05 15.648851 13.312099 0.546680 2.075802 0.995981 43.336158 113.034326 0.555673 0.349361 -1.198339 0.003549 0.011748 -0.014124 0.018712 0.047598 0.025440 -0.018629 -0.068027 -0.158964 -0.075461 -0.009721 0.085183 18.340828 12.800478 1.510194 3.571681 18.063652 -1.678910 24.158355 2.800159 7 H 2.974566 5.360117 0.798754 0.438802 0.357424 0.21499200E+01 0.16031795E+02 1.024647 1.016548 -1.494637 2.355091 0.999051 2.433457 7.071317 0.455702 1.802457 -0.616847 0.019381 0.002230 -0.006096 0.020439 0.003432 -0.001294 0.002717 -0.005945 0.006646 -0.006302 0.001262 0.005040 1.037596 1.176460 0.003668 0.012586 0.935115 -0.032896 1.001213 0.001415 8 H 3.415033 10.863233 1.459439 0.154553 1.095399 0.80411435E+01 0.78439107E+02 1.710864 1.626331 -1.167817 2.351757 0.996886 3.258401 8.867928 0.509050 1.233477 -0.720991 0.003970 0.003721 -0.042208 0.042557 -0.001847 -0.002606 0.000291 0.004728 0.046175 -0.010709 -0.005016 0.015725 1.725975 1.312488 0.063779 -0.028739 1.621125 -0.048731 2.244311 0.000023 9 H 12.017291 1.724580 5.082980 0.138241 1.135668 0.85022786E+01 0.84052932E+02 1.755275 1.675010 -1.027277 2.406111 0.998085 3.296176 9.013787 0.500677 1.237459 -0.720828 0.002461 0.035599 0.023866 0.042929 0.001531 -0.002464 0.011544 -0.023321 0.030489 -0.017309 -0.002765 0.020074 1.785989 1.472268 0.127199 0.089746 2.217070 0.315437 1.668628 -0.000001 10 H 13.996328 10.651930 6.054576 0.104671 1.265499 0.95532445E+01 0.96849137E+02 1.866078 1.759795 -0.813304 2.495051 0.999089 3.373771 9.222239 0.497000 1.215639 -0.726926 -0.004190 -0.000352 0.051610 0.051781 0.003776 -0.005873 0.005318 -0.021715 0.055146 -0.021816 0.001349 0.020467 1.892561 1.543194 0.077964 -0.095679 1.616491 -0.182099 2.517998 -0.000119 11 H 10.457901 7.934965 8.812885 0.154284 1.168072 0.86446076E+01 0.86922977E+02 1.861460 1.741729 -1.419545 2.232094 0.993045 3.580615 10.297512 0.462881 1.315973 -0.700783 -0.005823 -0.000086 0.038604 0.039041 0.002471 -0.003957 0.003529 -0.002400 0.026341 -0.008709 -0.001694 0.010404 1.903585 1.731541 -0.022440 -0.130763 1.379971 -0.048568 2.599242 0.000036 12 H 8.640379 8.061054 5.182185 0.141431 1.109213 0.82244171E+01 0.80519160E+02 1.722103 1.643794 -0.886945 2.474798 0.999153 3.214306 8.706842 0.507798 1.232029 -0.722645 -0.036320 -0.000906 -0.022370 0.042666 -0.003259 0.008081 -0.000785 0.028489 0.030836 -0.019753 0.001748 0.018004 1.745483 2.175475 -0.023185 0.329515 1.409712 0.025515 1.651262 -0.000029 13 H 10.750993 8.129463 4.191157 0.103821 1.309577 0.98308436E+01 0.10031179E+03 1.900991 1.778405 -0.961048 2.424210 0.997681 3.417259 9.350778 0.497557 1.206429 -0.728802 0.001191 0.001426 -0.051209 0.051243 -0.001094 0.003671 -0.007513 0.026868 0.050768 -0.023304 0.003968 0.019336 1.939469 1.657137 0.030552 -0.204014 1.521089 -0.011055 2.640182 -0.000066 14 H 15.276321 7.425805 9.428570 0.438792 0.357449 0.21501076E+01 0.16033467E+02 1.024673 1.016574 -1.494629 2.355078 0.999051 2.433518 7.071444 0.455711 1.802390 -0.616856 -0.019382 -0.002232 0.006098 0.020441 0.003433 -0.001296 0.002717 -0.005940 0.006639 -0.006301 0.001263 0.005038 1.037622 1.176491 0.003669 0.012585 0.935137 -0.032897 1.001238 0.001415 15 H 14.835854 1.922689 8.767885 0.154514 1.095534 0.80424512E+01 0.78455448E+02 1.711042 1.626491 -1.167935 2.351687 0.996884 3.258676 8.869025 0.509008 1.233521 -0.720981 -0.003970 -0.003716 0.042206 0.042555 -0.001846 -0.002605 0.000291 0.004724 0.046174 -0.010707 -0.005018 0.015724 1.726156 1.312603 0.063792 -0.028743 1.621305 -0.048737 2.244559 0.000022 16 H 6.233596 11.061342 5.144344 0.138218 1.135752 0.85030873E+01 0.84062903E+02 1.755356 1.675085 -1.027318 2.406074 0.998084 3.296341 9.014336 0.500668 1.237452 -0.720830 -0.002459 -0.035596 -0.023864 0.042925 0.001533 -0.002464 0.011541 -0.023322 0.030493 -0.017310 -0.002762 0.020072 1.786073 1.472330 0.127210 0.089751 2.217186 0.315453 1.668704 -0.000005 17 H 4.254559 2.133992 4.172748 0.104623 1.265606 0.95542708E+01 0.96862639E+02 1.866235 1.759932 -0.813357 2.495022 0.999089 3.373929 9.222973 0.496960 1.215697 -0.726913 0.004195 0.000357 -0.051610 0.051781 0.003778 -0.005872 0.005316 -0.021716 0.055148 -0.021817 0.001351 0.020466 1.892725 1.543308 0.077976 -0.095692 1.616622 -0.182128 2.518245 -0.000116 18 H 7.792986 4.850957 1.414439 0.154241 1.168168 0.86455590E+01 0.86935255E+02 1.861591 1.741848 -1.419571 2.232066 0.993044 3.580854 10.298484 0.462854 1.316009 -0.700776 0.005819 0.000080 -0.038603 0.039039 0.002470 -0.003959 0.003528 -0.002397 0.026348 -0.008709 -0.001697 0.010406 1.903720 1.731678 -0.022444 -0.130779 1.380054 -0.048571 2.599428 0.000036 19 H 9.610508 4.724868 5.045139 0.141398 1.109315 0.82253769E+01 0.80530907E+02 1.722205 1.643888 -0.887016 2.474745 0.999152 3.214502 8.707500 0.507785 1.232026 -0.722646 0.036317 0.000904 0.022368 0.042662 -0.003258 0.008079 -0.000785 0.028492 0.030843 -0.019755 0.001752 0.018003 1.745589 2.175623 -0.023186 0.329538 1.409786 0.025518 1.651358 -0.000027 20 H 7.499894 4.656459 6.036167 0.103769 1.309703 0.98320377E+01 0.10032741E+03 1.901153 1.778545 -0.961132 2.424163 0.997680 3.417450 9.351577 0.497522 1.206473 -0.728792 -0.001195 -0.001429 0.051208 0.051242 -0.001093 0.003670 -0.007510 0.026871 0.050770 -0.023305 0.003970 0.019335 1.939639 1.657276 0.030555 -0.204045 1.521200 -0.011055 2.640442 -0.000065 21 C 13.834181 8.375512 2.317512 0.564249 25.861083 0.25465280E+03 0.52858921E+04 8.010844 5.641293 0.133453 2.104596 0.999584 22.255244 61.950017 0.629645 0.468641 -1.023777 0.005669 -0.076145 -0.031274 0.082513 -0.049336 -0.011824 -0.018453 0.147283 -0.178371 -0.080370 -0.038200 0.118570 9.864228 4.593678 1.825341 0.461368 12.384575 1.558890 12.614430 -0.002077 22 C 14.100112 9.666683 3.054902 0.107159 35.254889 0.38272482E+03 0.86669823E+04 9.406460 6.556085 0.084263 2.048999 0.999466 25.694241 71.181924 0.642231 0.421147 -1.067162 0.011782 0.038407 0.059112 0.071471 -0.022776 0.006884 -0.002758 0.076521 -0.015845 -0.041905 -0.006278 0.048183 11.973360 5.412167 3.388814 0.098297 19.367357 1.006282 11.140555 0.004140 23 C 14.441969 10.838107 2.404444 -0.138832 35.025500 0.41898427E+03 0.97477072E+04 9.271933 6.815156 0.057445 1.997356 0.999502 28.875313 82.245970 0.633310 0.415705 -1.065974 0.002205 0.015274 0.004573 0.016095 -0.027950 0.006767 -0.008882 0.089857 -0.012597 -0.051767 -0.004577 0.056343 11.236791 5.276113 3.111910 -0.160974 18.778389 -0.514505 9.655871 -0.001985 24 C 12.115715 1.022338 3.170470 0.031113 36.432708 0.41644219E+03 0.95971998E+04 9.556375 6.774646 0.107318 2.050179 0.999350 26.241212 72.482190 0.643082 0.413285 -1.076056 -0.016803 -0.034978 0.012479 0.040762 -0.019122 0.014802 0.012013 0.043895 0.002799 -0.036982 0.004866 0.032116 12.194345 5.622738 3.510386 -0.575910 20.185647 -2.646155 10.774649 0.005239 25 C 11.921261 0.949760 4.542977 -0.146536 31.814388 0.43258332E+03 0.10149266E+05 8.710564 6.936277 0.103033 2.008171 0.999689 29.173075 83.565638 0.625932 0.417075 -1.064626 0.003537 -0.002057 -0.015106 0.015651 -0.017370 0.007627 0.017259 -0.002511 -0.026454 -0.028867 0.004807 0.024060 9.866352 5.305113 2.221481 -0.400726 14.370620 -2.193283 9.923322 -0.004251 26 C 14.119552 10.697513 5.113662 0.096946 26.527242 0.32278976E+03 0.70597353E+04 7.780346 6.032287 0.199573 2.084932 0.999652 25.736833 71.873787 0.662463 0.422742 -1.057890 0.013856 -0.036548 -0.034911 0.052407 -0.019992 0.005795 0.012746 0.063350 0.034629 -0.046536 0.014620 0.031915 8.871766 4.826967 2.138241 -0.276360 12.800652 -0.801490 8.987680 0.000142 27 C 12.548749 2.320700 2.518990 0.586509 24.110138 0.25441078E+03 0.52888598E+04 7.723154 5.670230 -0.034454 2.047225 0.999382 22.377737 62.695438 0.621702 0.473911 -1.019134 0.018410 0.048865 -0.033231 0.061895 -0.042894 -0.002622 0.017886 0.144808 -0.135464 -0.071931 -0.035151 0.107083 9.418208 4.915733 2.211457 0.266017 13.578820 -1.803099 9.760072 -0.002702 28 C 13.037615 7.841196 7.932312 0.554276 24.764913 0.25586037E+03 0.53102718E+04 7.752378 5.646423 0.126027 2.103388 0.999625 22.233326 61.620382 0.631564 0.467278 -1.025868 0.085653 -0.014164 0.010710 0.087475 0.011509 -0.008824 0.002570 -0.152065 -0.202946 -0.070605 -0.040138 0.110743 9.203303 12.631151 -0.612528 0.556824 4.077257 -0.221264 10.901500 -0.000331 29 C 11.706393 7.937023 7.205150 0.105865 35.366244 0.39055446E+03 0.88964477E+04 9.441184 6.636260 0.052514 2.035056 0.999394 25.943300 72.276256 0.635879 0.422860 -1.065208 -0.041242 -0.004996 -0.059549 0.072608 0.002626 -0.002121 0.006062 -0.091122 -0.022648 -0.042017 -0.008020 0.050037 11.861486 20.094054 -0.785065 -0.593380 4.657255 -0.101625 10.833148 0.002700 30 C 10.494393 7.951690 7.863789 -0.149064 36.611039 0.43796891E+03 0.10344614E+05 9.661150 7.044412 -0.065835 1.959311 0.999124 29.536935 85.895158 0.610320 0.424891 -1.055890 -0.011025 -0.002964 -0.008923 0.014490 0.004045 -0.010713 0.006980 -0.112319 -0.046063 -0.051943 -0.012590 0.064533 11.686387 19.603252 -0.611224 -1.748609 4.727109 0.018560 10.728800 0.000829 31 C 9.327420 7.990895 7.107990 0.045537 36.464289 0.41366914E+03 0.95260359E+04 9.574817 6.764278 0.034484 2.026682 0.999097 26.189875 72.527838 0.641248 0.414783 -1.074106 0.036521 -0.000691 -0.010853 0.038106 0.001195 0.014680 0.015466 -0.071177 -0.029720 -0.038739 -0.006530 0.045269 12.125427 20.321681 -0.380764 -3.402366 4.799662 0.231397 11.254939 0.006214 32 C 9.423433 8.039911 5.720142 -0.154968 32.249290 0.43607992E+03 0.10238170E+05 8.752749 6.942551 0.196233 2.037844 0.999762 29.160482 83.192167 0.629429 0.414480 -1.067721 0.002315 -0.014645 0.010705 0.018288 -0.010312 0.019083 0.002819 0.005193 -0.005589 -0.022410 0.000661 0.021748 9.886735 14.458973 -0.244034 -2.515124 4.701891 0.306830 10.499341 -0.000029 33 C 10.684688 8.058310 5.136162 0.099916 26.700551 0.32540303E+03 0.71279778E+04 7.795296 6.048111 0.200643 2.082318 0.999703 25.803198 72.007159 0.663303 0.421550 -1.059124 0.032475 -0.026065 0.038985 0.057043 0.001677 0.013668 0.003706 -0.063744 0.037754 -0.041619 0.014577 0.027042 8.836063 12.926653 -0.135418 -1.116848 4.242466 0.040377 9.339071 0.000222 34 C 7.976359 7.939079 7.768675 0.589789 24.298296 0.25177053E+03 0.52256766E+04 7.786234 5.659307 -0.033429 2.052722 0.999358 22.272083 62.558396 0.618608 0.477038 -1.016421 -0.053350 -0.006669 0.027960 0.060601 -0.038400 0.037934 -0.074778 -0.093001 0.023183 -0.069142 -0.049850 0.118992 9.525810 13.610927 0.727565 -2.536557 5.859385 2.278331 9.107119 -0.000619 35 C 4.416706 4.410410 7.909812 0.564252 25.861013 0.25464921E+03 0.52858192E+04 8.010896 5.641287 0.133314 2.104544 0.999584 22.255476 61.951447 0.629638 0.468646 -1.023770 -0.005662 0.076129 0.031277 0.082498 -0.049342 -0.011837 -0.018453 0.147304 -0.178346 -0.080379 -0.038200 0.118579 9.864354 4.593721 1.825379 0.461367 12.384802 1.558966 12.614539 -0.002073 36 C 4.150775 3.119239 7.172422 0.107153 35.255736 0.38272730E+03 0.86670813E+04 9.406742 6.556181 0.084096 2.048949 0.999466 25.694325 71.183107 0.642213 0.421157 -1.067152 -0.011763 -0.038403 -0.059113 0.071467 -0.022771 0.006879 -0.002763 0.076533 -0.015869 -0.041904 -0.006285 0.048188 11.973879 5.412338 3.389025 0.098296 19.368363 1.006371 11.140935 0.004191 37 C 3.808918 1.947815 7.822880 -0.138874 35.028139 0.41901519E+03 0.97486519E+04 9.272509 6.815475 0.057297 1.997295 0.999502 28.876583 82.251797 0.633283 0.415713 -1.065964 -0.002201 -0.015268 -0.004575 0.016090 -0.027944 0.006763 -0.008870 0.089841 -0.012555 -0.051761 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9.441560 6.636407 0.052294 2.034990 0.999394 25.943450 72.278070 0.635853 0.422874 -1.065194 0.041237 0.004966 0.059553 0.072606 0.002633 -0.002129 0.006068 -0.091134 -0.022679 -0.042019 -0.008030 0.050049 11.862135 20.095408 -0.785126 -0.593295 4.657415 -0.101641 10.833582 0.002748 44 C 7.756494 4.834232 2.363535 -0.149122 36.614219 0.43800805E+03 0.10345819E+05 9.661834 7.044806 -0.065937 1.959261 0.999124 29.538464 85.902103 0.610290 0.424900 -1.055879 0.011018 0.002934 0.008923 0.014478 0.004044 -0.010707 0.006986 -0.112291 -0.046004 -0.051935 -0.012576 0.064511 11.687359 19.605215 -0.611295 -1.748759 4.727401 0.018572 10.729462 0.000814 45 C 8.923467 4.795027 3.119334 0.045492 36.466115 0.41368576E+03 0.95265281E+04 9.575146 6.764402 0.034445 2.026660 0.999097 26.190598 72.530597 0.641243 0.414782 -1.074106 -0.036524 0.000674 0.010858 0.038110 0.001201 0.014669 0.015471 -0.071132 -0.029710 -0.038712 -0.006538 0.045250 12.126019 20.322915 -0.380773 -3.402587 4.799806 0.231408 11.255336 0.006256 46 C 8.827454 4.746011 4.507182 -0.155022 32.251487 0.43611164E+03 0.10239122E+05 8.753161 6.942803 0.196205 2.037814 0.999762 29.161875 83.197564 0.629416 0.414480 -1.067719 -0.002320 0.014628 -0.010715 0.018281 -0.010307 0.019095 0.002821 0.005242 -0.005553 -0.022410 0.000641 0.021769 9.887275 14.459887 -0.244044 -2.515327 4.702063 0.306836 10.499874 -0.000056 47 C 7.566199 4.727612 5.091162 0.099882 26.701561 0.32541435E+03 0.71283119E+04 7.795555 6.048250 0.200535 2.082275 0.999703 25.803878 72.010288 0.663288 0.421555 -1.059117 -0.032485 0.026041 -0.038989 0.057040 0.001680 0.013657 0.003708 -0.063731 0.037784 -0.041612 0.014577 0.027035 8.836408 12.927160 -0.135420 -1.116944 4.242568 0.040370 9.339495 0.000231 48 C 10.274528 4.846843 2.458649 0.589808 24.298641 0.25177175E+03 0.52257255E+04 7.786380 5.659359 -0.033587 2.052665 0.999358 22.272403 62.560115 0.618597 0.477044 -1.016414 0.053353 0.006663 -0.027954 0.060600 -0.038393 0.037947 -0.074774 -0.093010 0.023207 -0.069157 -0.049835 0.118993 9.526082 13.611495 0.727567 -2.536714 5.859462 2.278348 9.107289 -0.000610 49 N 13.962486 9.587526 4.390590 -0.208932 37.487875 0.51469772E+03 0.12396524E+05 9.339283 7.339783 0.101054 2.049553 0.999611 27.852448 76.408472 0.647907 0.392505 -1.099708 0.048898 0.116236 -0.055358 0.137719 -0.027659 0.022842 0.048481 0.075552 0.043431 -0.083137 0.035433 0.047704 10.821392 5.500643 2.141870 0.108376 15.213274 1.158323 11.750259 -0.012769 50 N 11.807507 7.979102 5.858211 -0.217017 37.488254 0.52252999E+03 0.12627947E+05 9.318959 7.384685 0.137985 2.059522 0.999594 27.998051 76.842424 0.647591 0.391367 -1.100927 -0.120400 -0.021721 0.054587 0.133969 -0.005383 0.051954 0.008024 -0.085277 0.039653 -0.079282 0.034400 0.044881 10.680282 15.416623 -0.509292 0.630367 5.052592 -0.037516 11.571633 -0.006103 51 N 4.288401 3.198396 5.836734 -0.208969 37.488516 0.51470435E+03 0.12396728E+05 9.339409 7.339831 0.101083 2.049561 0.999611 27.852609 76.409150 0.647905 0.392505 -1.099707 -0.048881 -0.116263 0.055365 0.137738 -0.027672 0.022856 0.048496 0.075589 0.043483 -0.083172 0.035442 0.047730 10.821609 5.500709 2.141951 0.108359 15.213608 1.158357 11.750510 -0.012982 52 N 6.443380 4.806820 4.369113 -0.217060 37.489135 0.52254031E+03 0.12628264E+05 9.319108 7.384744 0.138124 2.059560 0.999594 27.998355 76.843554 0.647590 0.391365 -1.100928 0.120416 0.021687 -0.054596 0.133982 -0.005379 0.051975 0.008028 -0.085322 0.039681 -0.079318 0.034413 0.044905 10.680531 15.417054 -0.509302 0.630424 5.052647 -0.037534 11.571891 -0.006424 53 O 13.535236 7.391305 3.065129 -0.508675 45.891680 0.65571395E+03 0.16636960E+05 10.367354 8.060087 -0.136362 1.989088 0.998739 28.658050 78.490027 0.649756 0.371532 -1.124393 0.022081 0.029994 -0.010857 0.038796 -0.012730 -0.017979 -0.044525 0.075910 0.019208 -0.071700 0.026718 0.044982 12.441252 6.787715 2.481031 -0.273329 17.827876 -2.750441 12.708166 0.023387 54 O 2.761000 8.365728 1.066710 -0.495938 34.494795 0.44604430E+03 0.10214011E+05 8.370870 6.474042 0.611128 2.264242 0.998837 26.254237 66.935098 0.759073 0.352374 -1.146498 0.039860 -0.001322 0.011272 0.041444 -0.034773 0.000756 -0.006463 0.075672 0.133484 -0.073914 0.028567 0.045347 9.918978 5.197525 0.832825 1.363698 7.559570 2.831366 16.999838 0.026152 55 O 12.814175 3.263024 3.297289 -0.549449 40.199647 0.59504446E+03 0.14674712E+05 9.394849 7.599488 0.238286 2.121865 0.997037 27.959703 74.482991 0.682394 0.363957 -1.134888 -0.009057 -0.022338 -0.010660 0.026356 -0.012955 0.009247 0.060381 0.052188 -0.068282 -0.081303 0.037338 0.043965 11.101424 7.600485 3.393642 1.722154 17.792143 2.019724 7.911645 0.040849 56 O 1.490616 2.325527 1.264097 -0.568834 33.244967 0.48451190E+03 0.11359629E+05 8.145923 6.748184 0.422859 2.169181 0.999168 27.836322 72.493990 0.741218 0.352453 -1.143114 0.002543 -0.017771 0.037782 0.041830 -0.024651 0.017681 0.003899 0.097482 0.058900 -0.065193 0.012282 0.052911 9.171358 5.104690 -0.226955 0.718420 8.571298 -3.189539 13.838086 0.033574 57 O 14.045333 7.792183 7.155036 -0.520648 45.294444 0.64485449E+03 0.16280012E+05 10.240953 7.951181 -0.008929 2.030409 0.998599 28.553692 77.802308 0.659903 0.367649 -1.128269 -0.046089 -0.010936 0.025108 0.053611 0.009113 -0.034272 0.008929 -0.062664 0.081218 -0.060362 0.018515 0.041847 12.334916 19.105054 -0.927123 -2.401175 6.254685 0.169519 11.645009 0.022456 58 O 13.077828 7.827052 9.165728 -0.477846 26.613739 0.36860889E+03 0.80371737E+04 6.909384 5.820563 1.192069 2.466246 0.999244 25.394374 62.902003 0.815029 0.344664 -1.154392 0.012936 -0.012891 -0.022410 0.028909 0.006514 -0.006322 -0.013048 -0.093756 0.115213 -0.066813 0.018973 0.047841 7.520166 6.158984 -0.218955 0.623314 4.129750 -0.455869 12.271762 0.000834 59 O 7.835437 8.601616 8.821067 -0.538312 35.154819 0.52693189E+03 0.12615121E+05 8.555649 7.138929 0.483929 2.209468 0.997178 27.473397 72.281308 0.705385 0.362696 -1.135048 0.004569 -0.019097 -0.016950 0.025940 -0.038507 0.009352 -0.004152 -0.112403 0.089183 -0.083518 0.028435 0.055083 9.732108 8.553819 -1.513327 -3.494412 7.043607 3.196327 13.598899 0.035895 60 O 7.109030 7.223797 7.187763 -0.575211 39.046063 0.58835126E+03 0.14460750E+05 9.156440 7.521138 0.384424 2.160332 0.997471 28.292378 75.107641 0.691179 0.360547 -1.138185 0.019729 0.015374 0.010074 0.026964 0.028832 0.058649 -0.017036 -0.038355 -0.022552 -0.080615 0.030442 0.050174 10.603029 16.102175 3.589321 1.896967 8.166232 2.170057 7.540680 0.034802 61 O 2.188212 5.334561 0.962391 -0.986447 52.386108 0.10545786E+04 0.30277154E+05 11.440806 10.197623 -0.542040 1.772722 0.999025 36.650175 108.466123 0.576926 0.369786 -1.120326 -0.029213 -0.006388 -0.005732 0.030448 0.001080 0.000020 0.005835 0.076235 -0.031681 -0.034287 -0.009126 0.043413 12.952548 12.067062 1.412777 3.019549 10.594415 -1.448372 16.196166 0.110183 62 O 4.706972 7.224912 5.212867 -0.661683 44.822759 0.86565140E+03 0.23360457E+05 10.064817 9.131499 0.253184 2.065608 0.997712 32.040800 88.231791 0.628341 0.361221 -1.141176 0.035096 0.022869 -0.049727 0.065019 0.010913 0.010382 0.011870 0.008390 -0.238360 -0.081351 0.028164 0.053187 11.253656 11.166090 -0.889927 1.776523 11.992716 1.488911 10.602164 0.130069 63 O 4.715651 5.394617 7.162195 -0.508906 45.899605 0.65584084E+03 0.16641034E+05 10.368595 8.060901 -0.136519 1.989005 0.998737 28.660772 78.500270 0.649717 0.371535 -1.124388 -0.022063 -0.029988 0.010829 0.038773 -0.012742 -0.017994 -0.044566 0.075944 0.019044 -0.071749 0.026737 0.045012 12.442919 6.788417 2.481413 -0.273349 17.830395 -2.750766 12.709945 0.023494 64 O 15.489887 4.420194 9.160614 -0.496076 34.500875 0.44613212E+03 0.10216547E+05 8.371900 6.474717 0.611079 2.264183 0.998838 26.256342 66.942659 0.759025 0.352378 -1.146492 -0.039868 0.001321 -0.011297 0.041459 -0.034783 0.000758 -0.006445 0.075679 0.133467 -0.073919 0.028581 0.045339 9.920333 5.198078 0.832994 1.363922 7.560616 2.831938 17.002306 0.026195 65 O 5.436712 9.522898 6.930035 -0.549491 40.202812 0.59509474E+03 0.14676274E+05 9.395348 7.599800 0.238273 2.121837 0.997038 27.960862 74.487098 0.682381 0.363956 -1.134887 0.009084 0.022350 0.010650 0.026372 -0.012967 0.009254 0.060364 0.052187 -0.068262 -0.081288 0.037330 0.043958 11.102149 7.600826 3.393958 1.722235 17.793597 2.019829 7.912023 0.040870 66 O 16.760271 10.460395 8.963227 -0.568844 33.245567 0.48452044E+03 0.11359885E+05 8.146031 6.748245 0.422790 2.169160 0.999167 27.836458 72.494639 0.741214 0.352453 -1.143113 -0.002529 0.017774 -0.037790 0.041837 -0.024654 0.017678 0.003888 0.097456 0.058916 -0.065183 0.012283 0.052901 9.171507 5.104724 -0.226941 0.718388 8.571553 -3.189702 13.838246 0.033559 67 O 4.205554 4.993739 3.072288 -0.520927 45.303546 0.64499826E+03 0.16284601E+05 10.242365 7.952092 -0.009142 2.030304 0.998598 28.556826 77.813954 0.659860 0.367651 -1.128263 0.046086 0.010907 -0.025088 0.053594 0.009120 -0.034313 0.008923 -0.062702 0.081117 -0.060396 0.018554 0.041842 12.336842 19.108273 -0.927307 -2.401459 6.255423 0.169546 11.646831 0.022605 68 O 5.173059 4.958870 1.061596 -0.478056 26.620503 0.36872111E+03 0.80402585E+04 6.910622 5.821506 1.191866 2.466111 0.999245 25.397353 62.912551 0.814948 0.344670 -1.154383 -0.012964 0.012859 0.022441 0.028932 0.006516 -0.006301 -0.013051 -0.093779 0.115200 -0.066821 0.018979 0.047842 7.521583 6.160165 -0.219019 0.623500 4.130352 -0.455965 12.274231 0.000867 69 O 10.415450 4.184306 1.406257 -0.538335 35.156517 0.52695820E+03 0.12615918E+05 8.555964 7.139131 0.483919 2.209456 0.997179 27.473873 72.283214 0.705371 0.362699 -1.135045 -0.004594 0.019075 0.016951 0.025929 -0.038502 0.009358 -0.004146 -0.112397 0.089174 -0.083511 0.028435 0.055077 9.732546 8.554244 -1.513420 -3.494692 7.043851 3.196538 13.599542 0.035907 70 O 11.141857 5.562125 3.039561 -0.575275 39.050575 0.58842889E+03 0.14463163E+05 9.157180 7.521650 0.384221 2.160237 0.997471 28.294088 75.113958 0.691151 0.360548 -1.138182 -0.019754 -0.015393 -0.010066 0.026990 0.028834 0.058643 -0.017044 -0.038354 -0.022526 -0.080612 0.030445 0.050166 10.604016 16.104031 3.589676 1.897091 8.166780 2.170201 7.541238 0.034822 71 O 16.062675 7.451361 9.264933 -0.986437 52.385632 0.10545709E+04 0.30276883E+05 11.440728 10.197585 -0.542022 1.772726 0.999025 36.650184 108.466096 0.576927 0.369786 -1.120326 0.029240 0.006370 0.005730 0.030470 0.001082 0.000000 0.005823 0.076249 -0.031732 -0.034281 -0.009147 0.043429 12.952413 12.066844 1.412860 3.019386 10.594412 -1.448227 16.195982 0.110194 72 O 13.543915 5.561010 5.014457 -0.661650 44.820890 0.86560665E+03 0.23358929E+05 10.064505 9.131238 0.253365 2.065668 0.997712 32.040213 88.229338 0.628353 0.361219 -1.141178 -0.035087 -0.022904 0.049731 0.065030 0.010984 0.010200 0.012108 0.008080 -0.238352 -0.081365 0.028164 0.053201 11.253286 11.165807 -0.889899 1.776432 11.992232 1.488847 10.601818 0.130240 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.004358 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= 80673 The rms potential error without charges in kcal/mol is= 5.30103 The rms potential error with partial charges in kcal/mol is= 1.47650 The RRMSE value at monopole order= 0.27853 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.47832 The RRMSE value at monopole order with cloud penetration is= 0.27887 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33520 The RRMSE value at dipole order= 0.06323 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32987 The RRMSE value at dipole order with cloud penetration= 0.06223 ****************************************************** 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.