84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.354700 0.000000 0.000000 }, { 4.635333 9.440613 0.000000 }, { 0.118717 4.516052 11.537039 }] Co 0.000000 0.000000 0.000000 0.754496 Co 2.317666 4.720307 0.000000 0.514914 H 6.241888 7.870903 8.943513 0.317088 H 9.525352 4.355261 0.222665 0.083147 H 11.861124 9.624084 8.673546 0.095966 H 10.114880 9.249747 7.261412 0.130724 H 7.830803 8.459590 10.432944 0.125172 H 7.806164 8.867319 3.853371 0.133286 H 7.109138 9.103645 1.702867 0.108845 H 13.800895 8.245824 2.697360 0.102576 H 4.043596 8.035895 4.903242 0.133800 H 7.231046 1.568071 3.706851 0.119887 H 12.868422 11.178788 5.750060 0.113761 H 1.276116 2.781253 3.969895 0.112645 H 8.866862 6.085762 2.593526 0.317088 H 5.583398 9.601404 11.314374 0.083146 H 3.247626 4.332581 2.863493 0.095966 H 4.993870 4.706918 4.275627 0.130724 H 7.277947 5.497075 1.104095 0.125172 H 7.302586 5.089346 7.683668 0.133286 H 7.999612 4.853020 9.834172 0.108845 H 1.307855 5.710841 8.839679 0.102576 H 11.065154 5.920770 6.633797 0.133800 H 7.877704 12.388594 7.830188 0.119887 H 2.240328 2.777877 5.786979 0.113761 H 13.832634 11.175412 7.567144 0.112645 C 9.747976 8.924472 10.836741 0.114352 C 11.044389 9.366550 9.035809 0.089541 C 9.991691 9.159400 8.178607 -0.157750 C 8.762106 8.818348 8.672392 0.066496 C 8.644502 8.694382 10.048761 -0.158278 C 7.634754 8.568588 7.769042 0.282323 C 6.446601 8.401425 6.039640 0.261485 C 6.002180 8.468786 4.634429 0.086291 C 6.906185 8.760541 3.645704 -0.176255 C 6.480860 8.894775 2.355863 0.083245 C 4.331690 8.399193 2.939638 0.087434 C 4.681745 8.262416 4.266397 -0.173922 C 8.106838 1.558796 1.297917 0.579647 C 8.850556 1.902542 2.571606 -0.047576 C 8.140082 1.756600 3.749538 -0.113150 C 13.371878 11.322672 4.981693 -0.137450 C 10.078443 2.220330 5.098218 0.070143 C 10.753527 2.477672 3.920286 -0.170259 C 10.183371 2.304022 2.663902 -0.057878 C 11.047868 2.636642 1.473280 0.582540 C 5.360774 5.032193 0.700298 0.114351 C 4.064361 4.590115 2.501230 0.089541 C 5.117059 4.797265 3.358432 -0.157750 C 6.346644 5.138317 2.864647 0.066496 C 6.464248 5.262283 1.488278 -0.158277 C 7.473996 5.388077 3.767997 0.282323 C 8.662149 5.555240 5.497399 0.261485 C 9.106570 5.487879 6.902610 0.086291 C 8.202565 5.196124 7.891335 -0.176255 C 8.627890 5.061890 9.181176 0.083245 C 10.777060 5.557472 8.597401 0.087434 C 10.427005 5.694249 7.270642 -0.173922 C 7.001912 12.397869 10.239122 0.579646 C 6.258194 12.054123 8.965433 -0.047576 C 6.968668 12.200065 7.787501 -0.113150 C 1.736872 2.633993 6.555346 -0.137450 C 5.030307 11.736335 6.438821 0.070144 C 4.355223 11.478993 7.616753 -0.170260 C 4.925379 11.652643 8.873137 -0.057877 C 4.060882 11.320023 10.063759 0.582540 N 6.468419 8.074424 8.139381 -0.171162 N 5.686390 7.946636 7.038747 -0.253746 N 7.661613 8.789756 6.448051 -0.422925 N 10.962456 9.220907 10.356800 -0.183225 N 5.202903 8.739466 1.983217 -0.188768 N 8.640331 5.882241 3.397658 -0.171162 N 9.422360 6.010029 4.498292 -0.253746 N 7.447137 5.166909 5.088988 -0.422925 N 4.146294 4.735758 1.180239 -0.183225 N 9.905847 5.217199 9.553822 -0.188768 O 11.685807 3.716037 1.534426 -0.501589 O 11.119915 1.860293 0.478787 -0.521876 O 7.060020 2.199260 1.062561 -0.561658 O 8.497716 0.576710 0.619539 -0.517632 O 3.422943 10.240628 10.002613 -0.501589 O 3.988835 12.096372 11.058252 -0.521876 O 8.048730 11.757405 10.474478 -0.561659 O 6.611034 13.379955 10.917500 -0.517632 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 0.000000 0.000000 0.000000 0.754496 107.367134 0.19405533E+04 0.62014336E+05 18.504652 14.469906 0.737002 2.073410 0.993721 49.644485 133.679911 0.473699 0.404610 -1.146183 -0.000000 -0.000000 0.000000 0.000001 0.055247 -0.039641 0.030682 0.106992 -0.441367 -0.161162 0.008604 0.152558 23.242184 14.332723 -3.530759 1.807072 26.308949 6.195975 29.084881 0.740494 2 Co 2.317666 4.720307 0.000000 0.514914 176.637598 0.34573058E+04 0.12676418E+06 23.684819 17.874827 0.531098 1.944184 0.998013 55.898575 157.618513 0.482026 0.346559 -1.199719 0.000001 -0.000002 0.000000 0.000002 0.011265 -0.152539 0.042884 -0.153474 0.355641 -0.210969 0.014479 0.196489 30.019413 41.222294 13.829127 3.479950 25.815643 -6.920159 23.020302 -0.785329 3 H 6.241888 7.870903 8.943513 0.317088 0.574163 0.34885828E+01 0.28087431E+02 1.204232 1.146607 -1.064835 2.521037 0.999713 2.306125 6.024485 0.538309 1.413225 -0.685243 -0.015252 -0.011798 0.040802 0.045129 0.010763 -0.004054 -0.007029 0.017375 0.035154 -0.020382 0.003221 0.017160 1.220866 1.073841 0.015134 -0.112544 1.040192 -0.091738 1.548564 0.000027 4 H 9.525352 4.355261 0.222665 0.083147 1.077156 0.76715819E+01 0.75238804E+02 1.790783 1.658772 -1.083236 2.354069 0.995596 3.761521 10.856467 0.464333 1.344992 -0.693558 -0.007620 -0.002639 0.044821 0.045541 0.004499 -0.005828 0.000865 0.010639 0.039136 -0.013807 -0.001337 0.015144 1.866971 1.546808 -0.065386 -0.052579 1.449786 -0.141325 2.604320 0.000043 5 H 11.861124 9.624084 8.673546 0.095966 1.109579 0.74679393E+01 0.71777017E+02 1.742228 1.572481 -0.945421 2.421387 0.998601 3.447727 9.426678 0.513240 1.241656 -0.717156 0.038532 0.014535 -0.020122 0.045835 0.004327 -0.007991 -0.004346 0.011784 0.033251 -0.012996 -0.003584 0.016580 1.844919 2.524476 0.466832 -0.307822 1.491507 -0.122918 1.518773 0.000071 6 H 10.114880 9.249747 7.261412 0.130724 1.038292 0.77017879E+01 0.74451725E+02 1.655394 1.596510 -1.029220 2.401322 0.998143 3.315994 9.034731 0.510552 1.241031 -0.718650 0.005821 0.004013 -0.037258 0.037922 0.004604 -0.011602 -0.002968 0.012665 0.026139 -0.012235 -0.006105 0.018340 1.648605 1.510099 0.061267 -0.064093 1.372981 -0.066647 2.062736 0.000009 7 H 7.830803 8.459590 10.432944 0.125172 0.895009 0.65533783E+01 0.62164956E+02 1.621557 1.566464 -1.090452 2.372977 0.995794 3.602601 10.430097 0.459853 1.404129 -0.681997 -0.030331 -0.008155 0.015776 0.035148 0.004458 0.000590 0.002181 0.025114 0.004009 -0.014263 0.001525 0.012737 1.636063 1.881882 0.061961 -0.241665 1.370829 -0.035506 1.655478 0.000006 8 H 7.806164 8.867319 3.853371 0.133286 1.066158 0.80906545E+01 0.79353624E+02 1.702440 1.650754 -1.073245 2.383778 0.997342 3.366736 9.306144 0.494437 1.263025 -0.713934 0.036736 0.006065 0.005589 0.037650 0.005840 -0.008835 -0.006203 0.026081 -0.007558 -0.014963 -0.005070 0.020033 1.695524 2.079871 0.028406 0.223258 1.434609 -0.000575 1.572091 0.000060 9 H 7.109138 9.103645 1.702867 0.108845 1.122702 0.83166930E+01 0.82217462E+02 1.772690 1.678226 -0.993976 2.410547 0.998241 3.443915 9.588722 0.487878 1.269936 -0.712241 0.036331 0.013882 -0.030365 0.049342 0.008837 -0.001853 -0.006715 0.026039 -0.021028 -0.016169 -0.003616 0.019785 1.802167 1.729511 0.100662 -0.400055 1.484385 -0.149466 2.192606 0.000037 10 H 13.800895 8.245824 2.697360 0.102576 1.147584 0.87224995E+01 0.87323317E+02 1.808583 1.728890 -0.868635 2.472561 0.998700 3.464777 9.729987 0.476093 1.285065 -0.709640 -0.048208 -0.009389 -0.012151 0.050594 0.008917 -0.000303 -0.001268 0.036681 0.006041 -0.021458 0.002052 0.019405 1.825741 2.277406 0.113694 0.317494 1.573869 0.036287 1.625948 0.000029 11 H 4.043596 8.035895 4.903242 0.133800 1.045285 0.79595953E+01 0.78171314E+02 1.719354 1.669202 -1.000937 2.420911 0.998030 3.394417 9.556025 0.475107 1.312677 -0.703275 -0.027298 -0.008724 0.025336 0.038252 0.008677 -0.005205 -0.001440 0.027217 -0.009253 -0.014598 -0.004404 0.019002 1.711980 1.807397 0.123561 -0.322650 1.490089 -0.117072 1.838454 0.000058 12 H 7.231046 1.568071 3.706851 0.119887 1.014120 0.73699340E+01 0.70080203E+02 1.601274 1.538423 -0.830019 2.489733 0.999489 3.199873 8.494126 0.534879 1.204257 -0.728036 -0.038983 -0.005239 -0.000770 0.039341 0.007428 -0.004063 0.003267 0.025890 0.010510 -0.017529 0.003408 0.014121 1.611028 2.101035 0.130974 0.034163 1.339375 -0.000391 1.392674 0.000009 13 H 12.868422 11.178788 5.750060 0.113761 0.961876 0.68456062E+01 0.64239348E+02 1.573895 1.503193 -0.760706 2.518744 0.999751 3.246181 8.707702 0.527313 1.237795 -0.719283 -0.021158 -0.004237 0.027979 0.035333 0.005823 -0.004647 -0.002387 0.023077 0.018221 -0.016035 0.002617 0.013418 1.594255 1.523106 0.066005 -0.266674 1.286962 -0.086865 1.972698 0.000003 14 H 1.276116 2.781253 3.969895 0.112645 0.975237 0.73678781E+01 0.71517624E+02 1.677262 1.629282 -1.068375 2.370898 0.997001 3.628437 10.410524 0.467040 1.351080 -0.692936 0.032845 0.013491 0.001423 0.035536 0.007098 0.000012 0.002428 0.021741 -0.002083 -0.013072 -0.000293 0.013366 1.682330 1.952765 0.229211 0.042278 1.434186 -0.023160 1.660038 0.000041 15 H 8.866862 6.085762 2.593526 0.317088 0.574164 0.34885898E+01 0.28087503E+02 1.204233 1.146608 -1.064835 2.521037 0.999713 2.306128 6.024495 0.538309 1.413225 -0.685243 0.015252 0.011798 -0.040802 0.045129 0.010763 -0.004054 -0.007029 0.017375 0.035154 -0.020382 0.003221 0.017160 1.220867 1.073842 0.015134 -0.112544 1.040193 -0.091738 1.548565 0.000027 16 H 5.583398 9.601404 11.314374 0.083146 1.077157 0.76715862E+01 0.75238859E+02 1.790784 1.658773 -1.083237 2.354068 0.995596 3.761522 10.856472 0.464333 1.344993 -0.693558 0.007620 0.002639 -0.044821 0.045541 0.004499 -0.005828 0.000865 0.010639 0.039136 -0.013807 -0.001337 0.015144 1.866972 1.546809 -0.065386 -0.052579 1.449787 -0.141325 2.604322 0.000044 17 H 3.247626 4.332581 2.863493 0.095966 1.109581 0.74679543E+01 0.71777199E+02 1.742230 1.572483 -0.945425 2.421385 0.998601 3.447730 9.426689 0.513239 1.241656 -0.717156 -0.038532 -0.014535 0.020122 0.045835 0.004327 -0.007991 -0.004346 0.011784 0.033251 -0.012997 -0.003584 0.016580 1.844921 2.524480 0.466833 -0.307823 1.491509 -0.122918 1.518775 0.000071 18 H 4.993870 4.706918 4.275627 0.130724 1.038292 0.77017877E+01 0.74451727E+02 1.655394 1.596510 -1.029220 2.401322 0.998143 3.315994 9.034733 0.510552 1.241032 -0.718650 -0.005821 -0.004013 0.037258 0.037922 0.004604 -0.011602 -0.002968 0.012665 0.026139 -0.012235 -0.006105 0.018340 1.648606 1.510100 0.061267 -0.064093 1.372981 -0.066647 2.062736 0.000009 19 H 7.277947 5.497075 1.104095 0.125172 0.895009 0.65533831E+01 0.62165016E+02 1.621558 1.566465 -1.090453 2.372977 0.995794 3.602603 10.430106 0.459853 1.404129 -0.681997 0.030331 0.008155 -0.015776 0.035148 0.004458 0.000590 0.002181 0.025114 0.004009 -0.014263 0.001525 0.012738 1.636064 1.881883 0.061961 -0.241665 1.370830 -0.035506 1.655479 0.000005 20 H 7.302586 5.089346 7.683668 0.133286 1.066157 0.80906387E+01 0.79353427E+02 1.702438 1.650752 -1.073242 2.383779 0.997342 3.366733 9.306132 0.494437 1.263025 -0.713934 -0.036736 -0.006065 -0.005589 0.037650 0.005840 -0.008835 -0.006203 0.026081 -0.007558 -0.014963 -0.005070 0.020033 1.695522 2.079869 0.028406 0.223258 1.434607 -0.000575 1.572089 0.000060 21 H 7.999612 4.853020 9.834172 0.108845 1.122701 0.83166839E+01 0.82217344E+02 1.772689 1.678225 -0.993976 2.410547 0.998241 3.443913 9.588713 0.487878 1.269935 -0.712241 -0.036331 -0.013882 0.030365 0.049342 0.008837 -0.001853 -0.006715 0.026039 -0.021028 -0.016168 -0.003616 0.019785 1.802166 1.729510 0.100662 -0.400055 1.484384 -0.149466 2.192604 0.000037 22 H 1.307855 5.710841 8.839679 0.102576 1.147585 0.87225091E+01 0.87323439E+02 1.808584 1.728891 -0.868636 2.472561 0.998700 3.464779 9.729995 0.476093 1.285065 -0.709640 0.048208 0.009390 0.012151 0.050594 0.008917 -0.000303 -0.001268 0.036680 0.006041 -0.021458 0.002052 0.019405 1.825742 2.277408 0.113694 0.317494 1.573870 0.036287 1.625949 0.000029 23 H 11.065154 5.920770 6.633797 0.133800 1.045284 0.79595849E+01 0.78171185E+02 1.719352 1.669201 -1.000935 2.420912 0.998030 3.394415 9.556017 0.475108 1.312677 -0.703275 0.027298 0.008724 -0.025336 0.038252 0.008677 -0.005205 -0.001440 0.027217 -0.009253 -0.014598 -0.004404 0.019002 1.711979 1.807396 0.123560 -0.322650 1.490088 -0.117072 1.838452 0.000058 24 H 7.877704 12.388594 7.830188 0.119887 1.014121 0.73699445E+01 0.70080334E+02 1.601276 1.538425 -0.830020 2.489733 0.999489 3.199875 8.494136 0.534878 1.204258 -0.728035 0.038983 0.005239 0.000770 0.039341 0.007428 -0.004063 0.003267 0.025890 0.010510 -0.017529 0.003408 0.014121 1.611030 2.101038 0.130975 0.034163 1.339376 -0.000391 1.392675 0.000009 25 H 2.240328 2.777877 5.786979 0.113761 0.961876 0.68456065E+01 0.64239349E+02 1.573895 1.503192 -0.760706 2.518744 0.999751 3.246181 8.707701 0.527313 1.237794 -0.719283 0.021158 0.004237 -0.027979 0.035333 0.005823 -0.004647 -0.002387 0.023077 0.018221 -0.016035 0.002617 0.013418 1.594255 1.523106 0.066005 -0.266674 1.286962 -0.086865 1.972698 0.000003 26 H 13.832634 11.175412 7.567144 0.112645 0.975236 0.73678634E+01 0.71517447E+02 1.677260 1.629280 -1.068373 2.370899 0.997001 3.628433 10.410510 0.467040 1.351081 -0.692936 -0.032845 -0.013491 -0.001423 0.035536 0.007098 0.000012 0.002428 0.021740 -0.002083 -0.013072 -0.000293 0.013365 1.682328 1.952763 0.229211 0.042278 1.434185 -0.023160 1.660036 0.000041 27 C 9.747976 8.924472 10.836741 0.114352 26.541738 0.34493058E+03 0.77382999E+04 8.106532 6.464345 -0.138322 1.983822 0.998246 26.438468 76.970572 0.600957 0.454306 -1.029865 0.028811 0.014649 -0.036320 0.048619 -0.017444 -0.017149 -0.007461 -0.079152 -0.000976 -0.049880 0.006115 0.043765 9.099144 11.278173 0.873881 1.195470 4.993479 -0.684462 11.025781 0.001836 28 C 11.044389 9.366550 9.035809 0.089541 26.331747 0.32429198E+03 0.71001170E+04 7.767088 6.059411 0.241464 2.096651 0.999813 25.715811 71.829667 0.658902 0.424576 -1.056852 -0.023921 0.000184 0.045650 0.051538 -0.009065 -0.027592 -0.000596 -0.038880 -0.075036 -0.045447 0.010813 0.034634 8.708913 11.897956 2.408830 1.260000 5.029030 -0.234145 9.199754 0.001674 29 C 9.991691 9.159400 8.178607 -0.157750 31.067484 0.42961070E+03 0.10099062E+05 8.666340 6.993718 0.035152 1.992662 0.999301 29.333838 85.119259 0.610278 0.426945 -1.054552 -0.010695 0.007583 0.009319 0.016085 -0.009626 -0.016155 -0.004138 -0.026805 0.041746 -0.029801 0.009464 0.020337 9.539925 13.747667 2.149751 2.224542 5.472141 0.340859 9.399966 -0.000079 30 C 8.762106 8.818348 8.672392 0.066496 35.475724 0.42129875E+03 0.98335404E+04 9.631284 6.989964 -0.211559 1.951729 0.998882 26.839461 77.043767 0.603386 0.434902 -1.052030 0.023201 0.021741 0.011876 0.033941 -0.003706 -0.005075 -0.005905 -0.018913 0.016027 -0.014771 0.002741 0.012030 11.756886 14.932009 1.679879 5.400146 5.787810 0.843549 14.550840 0.002350 31 C 8.644502 8.694382 10.048761 -0.158278 32.271332 0.46244475E+03 0.11100447E+05 9.019322 7.326086 -0.096647 1.955257 0.997581 29.807956 88.115293 0.586287 0.435227 -1.046896 0.008915 0.014482 0.000276 0.017008 -0.001358 -0.018759 -0.004055 -0.016691 -0.075879 -0.034711 0.013359 0.021352 10.124276 10.873806 0.435153 2.628673 5.527600 -0.009726 13.971424 -0.000288 32 C 7.634754 8.568588 7.769042 0.282323 30.856748 0.34398890E+03 0.76905113E+04 9.091832 6.474386 -0.170779 1.975732 0.999165 25.158227 72.456398 0.599531 0.456966 -1.031223 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-0.166993 1.938874 0.999040 28.992246 84.653213 0.588766 0.427802 -1.057488 0.013785 0.009566 -0.042678 0.045858 -0.004392 -0.005111 0.011837 -0.030289 -0.021665 -0.015322 -0.009010 0.024332 11.752821 10.778338 1.835190 -1.500378 6.428067 -0.691222 18.052059 0.000774 66 C 4.060882 11.320023 10.063759 0.582540 24.327378 0.25947937E+03 0.54528127E+04 7.855661 5.797856 -0.215897 1.984787 0.999134 22.988623 66.009401 0.599964 0.485807 -1.006909 -0.052666 -0.017076 0.041095 0.068950 -0.052452 0.063405 -0.026541 0.087483 -0.050481 -0.060729 -0.052313 0.113042 9.327640 6.845189 2.745708 -2.215083 10.235897 0.449912 10.901833 -0.001130 67 N 6.468419 8.074424 8.139381 -0.171162 24.112605 0.34256663E+03 0.75464847E+04 7.134014 6.089628 -0.021641 2.068188 0.996791 25.527668 69.779824 0.684918 0.405946 -1.076882 -0.053980 -0.001331 -0.077443 0.094408 0.023523 -0.003431 -0.016507 0.029314 0.107764 -0.047677 0.006080 0.041597 7.634445 7.544528 0.607244 1.008606 4.732585 -0.490614 10.626221 0.000388 68 N 5.686390 7.946636 7.038747 -0.253746 30.266413 0.48762570E+03 0.11542862E+05 7.914322 6.993142 0.593102 2.181926 0.999753 28.441433 76.395071 0.688002 0.376088 -1.115760 0.261558 0.097504 0.065218 0.286658 -0.092825 0.082416 -0.000697 -0.148618 0.605673 -0.232603 0.011788 0.220815 8.366802 7.860784 0.519278 1.594930 5.445929 -0.414294 11.793693 0.000122 69 N 7.661613 8.789756 6.448051 -0.422925 38.380000 0.59994696E+03 0.15021540E+05 9.493375 7.865417 0.283804 2.071844 0.998775 30.771553 86.209050 0.632619 0.386689 -1.103277 -0.133557 -0.059726 0.078106 0.165847 -0.064008 0.124026 0.054703 -0.077860 0.116930 -0.178421 0.053839 0.124583 10.877266 10.495223 0.373050 5.587686 6.331548 0.382889 15.805026 0.000434 70 N 10.962456 9.220907 10.356800 -0.183225 34.382818 0.49089403E+03 0.11684644E+05 8.823577 7.165116 0.141239 2.073636 0.999422 27.299810 74.464108 0.656128 0.392184 -1.099879 -0.108454 -0.019976 -0.085792 0.139719 -0.009719 -0.062838 -0.029843 -0.018383 0.018632 -0.075605 0.010235 0.065370 9.822087 12.996187 1.884473 0.290259 5.634086 -1.155955 10.835986 0.005096 71 N 5.202903 8.739466 1.983217 -0.188768 32.799456 0.54041569E+03 0.13212489E+05 8.666379 7.618683 -0.134341 1.981844 0.998859 28.012765 78.137181 0.621994 0.402776 -1.089577 0.039330 -0.018722 0.129135 0.136284 0.025651 -0.038109 0.007771 0.046310 -0.200288 -0.080008 0.004667 0.075341 9.407193 9.136406 -0.033594 0.914772 6.236412 -1.439685 12.848760 0.007095 72 N 8.640331 5.882241 3.397658 -0.171162 24.112607 0.34256665E+03 0.75464857E+04 7.134016 6.089630 -0.021644 2.068187 0.996791 25.527670 69.779843 0.684918 0.405946 -1.076881 0.053980 0.001331 0.077443 0.094408 0.023523 -0.003431 -0.016507 0.029314 0.107763 -0.047677 0.006080 0.041597 7.634447 7.544530 0.607244 1.008605 4.732586 -0.490615 10.626225 0.000388 73 N 9.422360 6.010029 4.498292 -0.253746 30.266400 0.48762542E+03 0.11542853E+05 7.914318 6.993139 0.593102 2.181926 0.999753 28.441430 76.395049 0.688002 0.376088 -1.115760 -0.261558 -0.097504 -0.065218 0.286658 -0.092825 0.082416 -0.000696 -0.148617 0.605673 -0.232603 0.011788 0.220815 8.366798 7.860781 0.519277 1.594930 5.445927 -0.414294 11.793687 0.000122 74 N 7.447137 5.166909 5.088988 -0.422925 38.380012 0.59994717E+03 0.15021547E+05 9.493377 7.865419 0.283804 2.071844 0.998775 30.771558 86.209072 0.632619 0.386689 -1.103277 0.133557 0.059726 -0.078106 0.165847 -0.064008 0.124026 0.054703 -0.077860 0.116931 -0.178421 0.053839 0.124583 10.877268 10.495226 0.373050 5.587688 6.331549 0.382889 15.805030 0.000434 75 N 4.146294 4.735758 1.180239 -0.183225 34.382766 0.49089314E+03 0.11684617E+05 8.823567 7.165108 0.141244 2.073638 0.999422 27.299785 74.464002 0.656128 0.392184 -1.099879 0.108454 0.019976 0.085792 0.139719 -0.009719 -0.062838 -0.029842 -0.018383 0.018632 -0.075605 0.010235 0.065370 9.822074 12.996168 1.884470 0.290254 5.634080 -1.155955 10.835974 0.005097 76 N 9.905847 5.217199 9.553822 -0.188768 32.799485 0.54041629E+03 0.13212507E+05 8.666382 7.618685 -0.134338 1.981844 0.998859 28.012783 78.137233 0.621994 0.402775 -1.089577 -0.039330 0.018722 -0.129135 0.136284 0.025651 -0.038109 0.007771 0.046310 -0.200287 -0.080008 0.004667 0.075341 9.407196 9.136409 -0.033594 0.914772 6.236414 -1.439686 12.848766 0.007095 77 O 11.685807 3.716037 1.534426 -0.501589 41.186043 0.55435634E+03 0.13460113E+05 9.587759 7.343130 0.110902 2.087897 0.997237 27.533989 73.290908 0.691579 0.364758 -1.131839 0.017233 -0.033946 -0.035917 0.052339 0.025512 0.024117 -0.042656 -0.016009 -0.105512 -0.070977 0.019191 0.051786 11.423498 11.517932 6.724412 -1.568364 14.504857 -2.301692 8.247705 0.007672 78 O 11.119915 1.860293 0.478787 -0.521876 41.689508 0.61436783E+03 0.15335230E+05 9.735701 7.808239 0.023397 2.042299 0.997296 28.545768 77.530940 0.659379 0.372142 -1.124000 0.004585 -0.007402 0.015350 0.017647 -0.043221 0.042516 0.053615 -0.019753 -0.041517 -0.094008 0.034230 0.059778 11.411701 6.061715 0.954065 0.443770 15.245575 5.627652 12.927812 0.007034 79 O 7.060020 2.199260 1.062561 -0.561658 32.036148 0.47910542E+03 0.11170045E+05 7.859004 6.676843 0.845479 2.302441 0.998984 27.728528 71.354610 0.752904 0.348933 -1.149203 0.012973 -0.029456 0.013363 0.034850 -0.031726 -0.049910 -0.078393 -0.018885 -0.221394 -0.133935 0.047919 0.086016 8.553422 10.925606 -4.401710 1.047892 8.629516 -0.598636 6.105143 -0.005643 80 O 8.497716 0.576710 0.619539 -0.517632 39.192711 0.55423687E+03 0.13490697E+05 9.307058 7.397565 0.125000 2.085025 0.996905 28.008244 75.267646 0.679601 0.370266 -1.124747 -0.014799 0.010257 0.012879 0.022138 -0.014919 -0.061044 0.014152 -0.038689 -0.083007 -0.078646 0.017906 0.060740 10.789405 8.135644 -3.730258 -2.328804 12.494899 5.284400 11.737670 -0.009738 81 O 3.422943 10.240628 10.002613 -0.501589 41.186012 0.55435583E+03 0.13460098E+05 9.587757 7.343128 0.110894 2.087895 0.997236 27.533972 73.290863 0.691579 0.364758 -1.131839 -0.017232 0.033946 0.035916 0.052338 0.025512 0.024117 -0.042655 -0.016009 -0.105510 -0.070976 0.019191 0.051784 11.423495 11.517932 6.724411 -1.568364 14.504851 -2.301690 8.247702 0.007673 82 O 3.988835 12.096372 11.058252 -0.521876 41.689527 0.61436821E+03 0.15335242E+05 9.735704 7.808242 0.023397 2.042299 0.997296 28.545776 77.530969 0.659379 0.372142 -1.124000 -0.004585 0.007402 -0.015350 0.017647 -0.043221 0.042516 0.053615 -0.019753 -0.041517 -0.094009 0.034231 0.059778 11.411704 6.061718 0.954066 0.443770 15.245579 5.627653 12.927814 0.007034 83 O 8.048730 11.757405 10.474478 -0.561659 32.036206 0.47910646E+03 0.11170076E+05 7.859015 6.676851 0.845475 2.302439 0.998984 27.728547 71.354690 0.752904 0.348933 -1.149202 -0.012973 0.029456 -0.013363 0.034850 -0.031726 -0.049911 -0.078393 -0.018885 -0.221394 -0.133935 0.047919 0.086016 8.553434 10.925622 -4.401718 1.047894 8.629529 -0.598637 6.105152 -0.005643 84 O 6.611034 13.379955 10.917500 -0.517632 39.192713 0.55423686E+03 0.13490696E+05 9.307057 7.397564 0.124999 2.085025 0.996905 28.008246 75.267649 0.679601 0.370266 -1.124747 0.014799 -0.010256 -0.012879 0.022137 -0.014919 -0.061044 0.014152 -0.038690 -0.083006 -0.078646 0.017907 0.060740 10.789404 8.135644 -3.730259 -2.328805 12.494900 5.284400 11.737670 -0.009738 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.012573 The total net atomic charge of the unit cell is -0.000002 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= 8914 The rms potential error without charges in kcal/mol is= 8.10592 The rms potential error with partial charges in kcal/mol is= 2.37095 The RRMSE value at monopole order= 0.29250 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.37425 The RRMSE value at monopole order with cloud penetration is= 0.29290 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.87341 The RRMSE value at dipole order= 0.10775 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.87142 The RRMSE value at dipole order with cloud penetration= 0.10750 ****************************************************** 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.