65 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.291800 0.000000 0.000000 }, { 2.785885 8.914844 0.000000 }, { 1.118136 1.245169 14.029539 }] La 5.152764 3.287705 8.361044 1.948574 La 6.043057 6.872308 5.668495 1.948668 Ni 5.038843 4.457422 0.000000 0.684495 H 7.608591 4.801042 0.054715 0.310409 H 7.023937 6.122910 0.092595 0.338337 H 4.730419 8.515456 12.656047 0.107263 H 4.845619 8.740276 10.307502 0.328148 H 9.404178 5.000922 12.049971 0.133666 H 9.450390 7.348824 8.782491 0.136571 H 7.913284 8.721227 12.232355 0.135650 H 3.587230 5.358971 13.974824 0.310420 H 4.171884 4.037103 13.936944 0.338332 H 6.465402 1.644557 1.373492 0.107289 H 6.350202 1.419737 3.722037 0.328177 H 1.791643 5.159091 1.979568 0.133679 H 1.745431 2.811189 5.247048 0.136582 H 3.282537 1.438786 1.797184 0.135658 C 5.011611 7.863085 12.055583 0.198512 C 5.540513 6.876086 10.165804 0.026287 C 5.747424 6.010112 11.216616 -0.021422 C 6.297821 4.620862 11.373747 0.613205 C 5.830508 6.846166 8.713747 0.583790 C 2.963627 4.925007 9.537281 0.562264 C 8.577160 6.820324 12.360024 0.267732 C 9.202892 5.809317 11.636100 -0.224265 C 9.529205 6.003189 10.294876 0.017688 C 9.237510 7.216217 9.678979 -0.155691 C 8.308348 8.034243 11.744127 -0.239709 C 8.623939 8.232305 10.409918 0.008211 C 8.292630 9.534869 9.728082 0.575665 C 6.184210 2.296928 1.973956 0.198508 C 5.655308 3.283927 3.863735 0.026291 C 5.448397 4.149901 2.812923 -0.021422 C 4.898000 5.539151 2.655792 0.613200 C 5.365313 3.313847 5.315792 0.583782 C 8.232194 5.235006 4.492258 0.562239 C 2.618661 3.339689 1.669515 0.267729 C 1.992929 4.350696 2.393439 -0.224255 C 1.666616 4.156824 3.734663 0.017706 C 1.958311 2.943796 4.350560 -0.155697 C 2.887473 2.125770 2.285412 -0.239694 C 2.571882 1.927708 3.619621 0.008225 C 2.903191 0.625144 4.301457 0.575635 N 8.122325 6.581523 13.687218 -0.633787 N 5.407703 6.654179 12.396501 -0.317391 N 5.068581 8.027374 10.732597 -0.231804 N 3.073496 3.578490 0.342321 -0.633775 N 5.788118 3.505834 1.633038 -0.317375 N 6.127240 2.132639 3.296942 -0.231831 O 6.562713 4.293938 12.571870 -0.531237 O 6.487362 3.901533 10.380456 -0.597981 O 5.852221 7.937414 8.111879 -0.567261 O 6.026043 5.740259 8.125909 -0.662191 O 3.185657 5.039050 8.311099 -0.606203 O 3.397542 3.937714 10.185445 -0.609426 O 5.971671 0.854260 8.580466 -0.633060 O 4.782385 1.457989 10.310308 -0.602930 O 4.633108 5.866075 1.457669 -0.531219 O 4.708459 6.258480 3.649083 -0.598001 O 5.343600 2.222599 5.917660 -0.567247 O 5.169778 4.419754 5.903630 -0.662184 O 8.010164 5.120963 5.718440 -0.606163 O 7.798279 6.222299 3.844094 -0.609421 O 5.224150 9.305753 5.449073 -0.633024 O 6.413436 8.702024 3.719231 -0.602923 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 La 5.152764 3.287705 8.361044 1.948574 183.798542 0.54697791E+04 0.21911956E+06 23.043313 21.520206 1.768720 2.149584 0.998498 101.253461 274.000019 0.481549 0.317508 -1.258754 0.028521 -0.013421 -0.006263 0.032137 0.147313 0.038655 0.008468 0.407969 -0.444266 -0.178118 -0.150795 0.328913 24.666620 16.931794 -0.948852 -0.035638 28.352373 0.658012 28.715691 0.001291 2 La 6.043057 6.872308 5.668495 1.948668 183.787771 0.54693441E+04 0.21909737E+06 23.042182 21.519133 1.769051 2.149682 0.998498 101.251776 273.990816 0.481569 0.317501 -1.258762 -0.028525 0.013402 0.006292 0.032138 0.147308 0.038650 0.008465 0.407961 -0.444275 -0.178110 -0.150797 0.328907 24.665446 16.930997 -0.948773 -0.035600 28.350969 0.657963 28.714372 0.001300 3 Ni 5.038843 4.457422 0.000000 0.684495 107.133796 0.19685251E+04 0.62534367E+05 17.916125 14.077487 1.036667 2.195301 0.993766 46.888739 122.021890 0.510726 0.377521 -1.177391 0.000005 0.000003 0.000000 0.000006 0.022534 -0.046859 0.063758 -0.008760 0.021195 -0.089611 0.016475 0.073136 22.289481 17.281400 1.764003 -0.673641 11.599420 -4.615191 37.987623 1.743925 4 H 7.608591 4.801042 0.054715 0.310409 0.524247 0.33798144E+01 0.27675913E+02 1.234573 1.203862 -1.189411 2.431431 0.998802 2.760930 7.888510 0.465163 1.608022 -0.647201 0.015487 -0.018566 0.007214 0.025231 -0.010729 0.003009 0.006966 -0.009642 0.001818 -0.014774 0.001685 0.013089 1.250589 1.274031 -0.183514 0.155511 1.182454 -0.187783 1.295283 0.000175 5 H 7.023937 6.122910 0.092595 0.338337 0.526515 0.34552564E+01 0.27970377E+02 1.176141 1.170985 -1.042101 2.537427 0.999879 2.340150 6.288619 0.508433 1.488175 -0.671177 -0.002074 0.029845 0.012879 0.032572 -0.001538 0.005520 0.003898 -0.027043 0.009343 -0.016849 0.003403 0.013446 1.172164 1.041968 -0.048934 -0.033791 1.253296 0.127309 1.221227 -0.000112 6 H 4.730419 8.515456 12.656047 0.107263 1.060069 0.73349268E+01 0.69100535E+02 1.602437 1.500267 -0.720017 2.542750 0.999773 3.077906 7.919364 0.564999 1.150728 -0.742367 -0.014271 0.038781 0.041935 0.058875 -0.012324 -0.004493 0.002920 -0.033137 0.037050 -0.027111 0.009286 0.017826 1.623952 1.427573 -0.213500 -0.195332 1.758881 0.422921 1.685402 -0.000077 7 H 4.845619 8.740276 10.307502 0.328148 0.541432 0.33227200E+01 0.26504503E+02 1.168334 1.127666 -1.096727 2.508628 0.999741 2.299939 6.037035 0.535034 1.435155 -0.680646 -0.012323 0.038044 -0.018979 0.044265 -0.015118 0.001812 -0.002403 -0.033484 0.002405 -0.022988 0.000445 0.022543 1.177025 1.067813 -0.110643 0.061713 1.345422 -0.208574 1.117839 0.000343 8 H 9.404178 5.000922 12.049971 0.133666 1.005246 0.77729241E+01 0.76287208E+02 1.704722 1.670703 -1.034340 2.401026 0.997073 3.505304 10.036107 0.463440 1.346621 -0.695129 0.003678 -0.035273 0.010151 0.036889 -0.003666 -0.002033 -0.007996 -0.015621 0.017068 -0.012391 -0.000989 0.013380 1.700838 1.562447 -0.178470 0.065074 1.851384 -0.246092 1.688683 0.000118 9 H 9.450390 7.348824 8.782491 0.136571 1.067340 0.82434842E+01 0.82184584E+02 1.779161 1.724503 -1.178997 2.334819 0.996556 3.580304 10.365073 0.454128 1.352846 -0.693640 0.006799 0.005731 -0.038504 0.039518 0.000213 -0.004373 -0.002102 0.000918 0.035978 -0.006901 -0.006344 0.013246 1.784915 1.570652 -0.056624 -0.174868 1.585274 -0.100367 2.198818 0.000099 10 H 7.913284 8.721227 12.232355 0.135650 1.026380 0.78506768E+01 0.76611388E+02 1.674612 1.636675 -1.070973 2.385113 0.997349 3.390445 9.423701 0.490536 1.279526 -0.709866 -0.013497 0.027578 0.017910 0.035546 -0.002594 -0.007887 0.006042 -0.016716 0.034544 -0.016389 -0.000366 0.016755 1.669403 1.518959 -0.214151 -0.145348 1.877764 0.192091 1.611486 0.000006 11 H 3.587230 5.358971 13.974824 0.310420 0.524228 0.33796649E+01 0.27674406E+02 1.234550 1.203840 -1.189430 2.431430 0.998802 2.760870 7.888320 0.465164 1.608033 -0.647200 -0.015487 0.018565 -0.007217 0.025231 -0.010728 0.003009 0.006967 -0.009642 0.001819 -0.014774 0.001685 0.013089 1.250565 1.274007 -0.183510 0.155508 1.182433 -0.187777 1.295256 0.000176 12 H 4.171884 4.037103 13.936944 0.338332 0.526498 0.34551140E+01 0.27968967E+02 1.176126 1.170971 -1.042119 2.537430 0.999879 2.340100 6.288479 0.508430 1.488198 -0.671173 0.002074 -0.029845 -0.012883 0.032573 -0.001537 0.005521 0.003898 -0.027044 0.009345 -0.016850 0.003403 0.013446 1.172148 1.041955 -0.048933 -0.033790 1.253280 0.127308 1.221210 -0.000109 13 H 6.465402 1.644557 1.373492 0.107289 1.060032 0.73346157E+01 0.69096824E+02 1.602391 1.500228 -0.720003 2.542760 0.999773 3.077851 7.919160 0.565011 1.150716 -0.742369 0.014270 -0.038779 -0.041940 0.058876 -0.012323 -0.004494 0.002922 -0.033139 0.037050 -0.027112 0.009284 0.017827 1.623905 1.427535 -0.213489 -0.195323 1.758827 0.422901 1.685352 -0.000081 14 H 6.350202 1.419737 3.722037 0.328177 0.541457 0.33229256E+01 0.26506585E+02 1.168364 1.127695 -1.096715 2.508619 0.999741 2.300033 6.037356 0.535031 1.435139 -0.680647 0.012322 -0.038041 0.018978 0.044261 -0.015118 0.001812 -0.002402 -0.033484 0.002404 -0.022987 0.000445 0.022542 1.177054 1.067841 -0.110645 0.061714 1.345455 -0.208578 1.117867 0.000340 15 H 1.791643 5.159091 1.979568 0.133679 1.005261 0.77730813E+01 0.76289119E+02 1.704733 1.670713 -1.034352 2.401017 0.997072 3.505342 10.036233 0.463441 1.346611 -0.695131 -0.003679 0.035271 -0.010154 0.036888 -0.003666 -0.002034 -0.007997 -0.015621 0.017071 -0.012393 -0.000989 0.013382 1.700849 1.562457 -0.178472 0.065075 1.851397 -0.246095 1.688693 0.000122 16 H 1.745431 2.811189 5.247048 0.136582 1.067248 0.82425743E+01 0.82173082E+02 1.779049 1.724401 -1.178864 2.334889 0.996558 3.580110 10.364291 0.454145 1.352835 -0.693643 -0.006798 -0.005730 0.038509 0.039522 0.000213 -0.004373 -0.002103 0.000920 0.035990 -0.006904 -0.006345 0.013250 1.784800 1.570562 -0.056618 -0.174848 1.585182 -0.100356 2.198658 0.000100 17 H 3.282537 1.438786 1.797184 0.135658 1.026377 0.78506481E+01 0.76611019E+02 1.674605 1.636668 -1.070931 2.385130 0.997350 3.390443 9.423682 0.490539 1.279520 -0.709867 0.013498 -0.027577 -0.017914 0.035547 -0.002595 -0.007887 0.006043 -0.016717 0.034551 -0.016390 -0.000367 0.016758 1.669396 1.518953 -0.214150 -0.145346 1.877757 0.192090 1.611478 0.000010 18 C 5.011611 7.863085 12.055583 0.198512 20.767072 0.27835108E+03 0.58655499E+04 6.588533 5.614010 0.502124 2.204110 0.999852 24.081151 65.975672 0.684551 0.424605 -1.056901 0.018024 -0.028057 -0.040421 0.052402 -0.003496 0.002743 0.005886 -0.018442 0.070771 -0.021977 -0.002960 0.024937 6.872841 4.906501 -1.553614 -0.591029 7.335464 0.499472 8.376559 -0.001263 19 C 5.540513 6.876086 10.165804 0.026287 33.996289 0.44592740E+03 0.10575207E+05 9.394997 7.254600 -0.215303 1.941875 0.998537 27.759563 80.767119 0.583562 0.442582 -1.045661 -0.022984 0.065073 0.040318 0.079927 -0.030909 -0.006615 0.029586 -0.078615 -0.076073 -0.039538 -0.032474 0.072012 10.912452 6.224195 -0.932094 -1.200480 8.047929 -0.658774 18.465232 0.000423 20 C 5.747424 6.010112 11.216616 -0.021422 32.550977 0.47214592E+03 0.11370022E+05 9.116236 7.496083 -0.227891 1.916058 0.999162 29.117163 85.663340 0.569898 0.446297 -1.042381 -0.023022 0.042010 0.052582 0.071132 0.012141 -0.023967 0.031883 0.028161 0.051695 -0.049758 0.007488 0.042270 10.013153 6.513435 -2.466736 0.572427 11.828574 -1.882804 11.697450 -0.000959 21 C 6.297821 4.620862 11.373747 0.613205 21.956046 0.25882114E+03 0.54383772E+04 7.328855 5.830161 -0.276207 1.968786 0.998770 22.853225 65.729407 0.591894 0.492485 -1.002953 0.029518 -0.078308 0.011785 0.084513 0.043760 -0.028744 -0.008465 0.100721 -0.154167 -0.057618 -0.040760 0.098377 8.000101 5.009176 -1.109013 0.679633 8.499351 1.513521 10.491775 -0.001508 22 C 5.830508 6.846166 8.713747 0.583790 22.248046 0.25749606E+03 0.53918068E+04 7.331068 5.729663 -0.026051 2.042320 0.999571 22.972645 65.489526 0.611820 0.478100 -1.012622 0.026048 -0.009836 -0.052622 0.059534 -0.008896 0.029586 0.008011 0.127315 -0.228347 -0.082448 -0.024486 0.106934 8.266844 4.562162 0.191386 -1.116352 8.150956 0.305322 12.087415 0.000297 23 C 2.963627 4.925007 9.537281 0.562264 22.126159 0.26648524E+03 0.56121831E+04 7.261378 5.786074 -0.087354 2.013100 0.999545 23.183077 65.668834 0.617336 0.471114 -1.019240 -0.010356 -0.046006 -0.030325 0.056066 0.076698 0.034859 -0.017042 0.070476 -0.093739 -0.088675 -0.014524 0.103199 8.109030 6.900525 -3.065525 -1.818363 8.388063 1.257321 9.038501 -0.000174 24 C 8.577160 6.820324 12.360024 0.267732 28.035537 0.35863641E+03 0.80561201E+04 8.243707 6.470647 -0.057397 2.000007 0.999039 25.179830 71.354670 0.622820 0.437796 -1.048268 -0.064779 -0.027561 0.078708 0.105598 -0.013120 -0.042460 -0.014863 -0.044001 0.201483 -0.073529 -0.008046 0.081575 9.353485 6.778159 -1.189567 -2.716393 8.471276 -1.907842 12.811021 -0.005425 25 C 9.202892 5.809317 11.636100 -0.224265 32.420544 0.50345480E+03 0.12348964E+05 8.981884 7.618653 -0.212017 1.898855 0.997618 31.401819 93.951811 0.577576 0.432342 -1.048242 -0.008500 -0.033018 -0.043788 0.055496 0.015853 0.006637 -0.027207 0.000176 -0.036555 -0.036911 0.007270 0.029641 9.661748 8.492655 -2.170380 -3.270854 8.231959 0.468254 12.260631 0.007666 26 C 9.529205 6.003189 10.294876 0.017688 34.113536 0.45462296E+03 0.10796369E+05 9.290426 7.220482 -0.193812 1.950750 0.998589 27.502600 79.179449 0.599746 0.430043 -1.056834 -0.038309 0.016518 0.024666 0.048465 0.014378 0.013648 -0.014950 -0.008016 0.034479 -0.030247 0.008383 0.021865 10.642573 8.957761 -4.079822 -3.157901 11.642979 1.045959 11.326980 -0.004345 27 C 9.237510 7.216217 9.678979 -0.155691 31.859634 0.48154644E+03 0.11716591E+05 8.968828 7.519310 -0.275733 1.880740 0.998593 31.037479 93.412910 0.571734 0.440300 -1.040297 -0.015384 -0.006701 0.005616 0.017695 0.028463 0.008354 0.003168 0.039887 0.019418 -0.038016 0.003671 0.034344 9.678760 7.778687 -3.694954 -1.070638 12.458707 -0.437631 8.798885 0.008603 28 C 8.308348 8.034243 11.744127 -0.239709 32.824195 0.49996599E+03 0.12238188E+05 9.026111 7.572099 -0.268698 1.871295 0.998229 31.762116 94.833331 0.581843 0.430054 -1.049968 -0.016431 0.020296 -0.029618 0.039485 0.014726 -0.017080 0.032879 0.003609 0.024619 -0.044268 0.008956 0.035312 9.708678 6.336152 -1.034446 -1.204509 11.102025 -3.379151 11.687858 0.007642 29 C 8.623939 8.232305 10.409918 0.008211 35.311553 0.45091630E+03 0.10670020E+05 9.452347 7.141459 -0.154457 1.957854 0.999011 27.533807 78.730654 0.610278 0.424140 -1.062125 0.000559 -0.035807 0.023835 0.043018 0.005436 -0.015501 0.015525 0.015669 0.026225 -0.025956 0.001831 0.024125 11.090006 7.100978 -3.168077 -0.949690 15.342614 -3.258581 10.826426 -0.004235 30 C 8.292630 9.534869 9.728082 0.575665 23.522149 0.26623106E+03 0.56053808E+04 7.609469 5.798389 -0.155608 1.993895 0.999440 23.064225 65.319478 0.614289 0.473573 -1.017934 -0.006465 0.033022 -0.028795 0.044288 0.052982 0.041875 0.053955 0.092082 -0.010349 -0.085561 -0.021327 0.106888 8.815819 5.720573 -2.161596 -0.747820 12.838798 -2.715526 7.888086 -0.000136 31 C 6.184210 2.296928 1.973956 0.198508 20.767295 0.27835535E+03 0.58656621E+04 6.588569 5.614046 0.502158 2.204118 0.999852 24.081362 65.976371 0.684550 0.424604 -1.056902 -0.018026 0.028062 0.040416 0.052401 -0.003492 0.002740 0.005889 -0.018438 0.070814 -0.021980 -0.002972 0.024952 6.872878 4.906527 -1.553616 -0.591021 7.335505 0.499439 8.376601 -0.001269 32 C 5.655308 3.283927 3.863735 0.026291 33.996508 0.44593095E+03 0.10575322E+05 9.395047 7.254639 -0.215312 1.941867 0.998537 27.759873 80.768358 0.583559 0.442584 -1.045660 0.022985 -0.065074 -0.040321 0.079929 -0.030910 -0.006616 0.029588 -0.078614 -0.076069 -0.039538 -0.032475 0.072013 10.912505 6.224229 -0.932112 -1.200494 8.048017 -0.658783 18.465268 0.000419 33 C 5.448397 4.149901 2.812923 -0.021422 32.551102 0.47214665E+03 0.11370046E+05 9.116261 7.496089 -0.227881 1.916060 0.999162 29.117277 85.663753 0.569898 0.446297 -1.042380 0.023022 -0.042006 -0.052583 0.071130 0.012140 -0.023968 0.031882 0.028155 0.051699 -0.049756 0.007485 0.042271 10.013191 6.513450 -2.466774 0.572426 11.828714 -1.882822 11.697409 -0.000964 34 C 4.898000 5.539151 2.655792 0.613200 21.956417 0.25882619E+03 0.54385181E+04 7.328948 5.830223 -0.276252 1.968764 0.998770 22.853675 65.731234 0.591889 0.492485 -1.002951 -0.029512 0.078303 -0.011781 0.084505 0.043765 -0.028746 -0.008464 0.100725 -0.154150 -0.057614 -0.040766 0.098380 8.000210 5.009242 -1.109032 0.679648 8.499492 1.513536 10.491896 -0.001508 35 C 5.365313 3.313847 5.315792 0.583782 22.248141 0.25749753E+03 0.53918397E+04 7.331049 5.729650 -0.025980 2.042341 0.999571 22.972695 65.489459 0.611826 0.478095 -1.012626 -0.026047 0.009837 0.052627 0.059538 -0.008896 0.029586 0.008010 0.127331 -0.228304 -0.082435 -0.024500 0.106935 8.266820 4.562150 0.191383 -1.116357 8.150932 0.305330 12.087380 0.000295 36 C 8.232194 5.235006 4.492258 0.562239 22.126784 0.26649399E+03 0.56124180E+04 7.261518 5.786171 -0.087350 2.013093 0.999545 23.183571 65.670703 0.617330 0.471114 -1.019239 0.010350 0.046006 0.030320 0.056062 0.076695 0.034863 -0.017043 0.070484 -0.093734 -0.088677 -0.014522 0.103199 8.109203 6.900685 -3.065619 -1.818414 8.388257 1.257368 9.038666 -0.000167 37 C 2.618661 3.339689 1.669515 0.267729 28.035559 0.35863706E+03 0.80561418E+04 8.243729 6.470669 -0.057389 2.000008 0.999039 25.179857 71.354879 0.622816 0.437799 -1.048266 0.064774 0.027559 -0.078703 0.105591 -0.013120 -0.042451 -0.014859 -0.043993 0.201467 -0.073518 -0.008047 0.081565 9.353508 6.778186 -1.189579 -2.716389 8.471330 -1.907851 12.811009 -0.005408 38 C 1.992929 4.350696 2.393439 -0.224255 32.420693 0.50345842E+03 0.12349071E+05 8.981883 7.618658 -0.212003 1.898857 0.997618 31.401972 93.952237 0.577578 0.432339 -1.048244 0.008497 0.033011 0.043781 0.055486 0.015846 0.006638 -0.027213 0.000178 -0.036525 -0.036911 0.007273 0.029638 9.661745 8.492672 -2.170398 -3.270836 8.231996 0.468253 12.260569 0.007668 39 C 1.666616 4.156824 3.734663 0.017706 34.113722 0.45462506E+03 0.10796433E+05 9.290450 7.220488 -0.193802 1.950752 0.998589 27.502713 79.179875 0.599747 0.430042 -1.056834 0.038309 -0.016524 -0.024666 0.048466 0.014369 0.013647 -0.014949 -0.008016 0.034487 -0.030240 0.008374 0.021866 10.642623 8.957831 -4.079899 -3.157908 11.643108 1.046000 11.326929 -0.004351 40 C 1.958311 2.943796 4.350560 -0.155697 31.860107 0.48155516E+03 0.11716855E+05 8.968942 7.519403 -0.275737 1.880736 0.998593 31.037638 93.413565 0.571728 0.440303 -1.040296 0.015392 0.006706 -0.005614 0.017703 0.028459 0.008355 0.003166 0.039903 0.019457 -0.038024 0.003683 0.034341 9.678907 7.778837 -3.695086 -1.070612 12.459029 -0.437621 8.798853 0.008609 41 C 2.887473 2.125770 2.285412 -0.239694 32.824265 0.49996766E+03 0.12238229E+05 9.026076 7.572073 -0.268643 1.871311 0.998229 31.762222 94.833403 0.581849 0.430050 -1.049971 0.016437 -0.020287 0.029614 0.039481 0.014713 -0.017081 0.032887 0.003599 0.024670 -0.044265 0.008935 0.035331 9.708643 6.336134 -1.034453 -1.204486 11.102037 -3.379152 11.687759 0.007640 42 C 2.571882 1.927708 3.619621 0.008225 35.312351 0.45092651E+03 0.10670326E+05 9.452472 7.141524 -0.154474 1.957842 0.999011 27.534219 78.732171 0.610277 0.424138 -1.062126 -0.000549 0.035817 -0.023830 0.043024 0.005424 -0.015502 0.015519 0.015653 0.026242 -0.025942 0.001814 0.024128 11.090197 7.101084 -3.168180 -0.949656 15.343021 -3.258689 10.826485 -0.004240 43 C 2.903191 0.625144 4.301457 0.575635 23.523193 0.26624403E+03 0.56057310E+04 7.609702 5.798535 -0.155668 1.993862 0.999440 23.064999 65.322451 0.614279 0.473574 -1.017932 0.006479 -0.033020 0.028798 0.044291 0.052981 0.041874 0.053959 0.092071 -0.010331 -0.085562 -0.021325 0.106887 8.816126 5.720738 -2.161690 -0.747823 12.839336 -2.715656 7.888305 -0.000128 44 N 8.122325 6.581523 13.687218 -0.633787 35.098254 0.55832353E+03 0.13825139E+05 9.053252 7.640608 -0.302877 1.905605 0.996312 31.276078 89.118782 0.630843 0.392104 -1.091908 -0.008790 0.001419 -0.078119 0.078624 -0.050645 0.004547 0.018984 -0.117225 0.153824 -0.103871 0.035770 0.068101 10.148424 9.021557 0.714571 -2.421525 6.526284 -2.119013 14.897430 0.036629 45 N 5.407703 6.654179 12.396501 -0.317391 38.013513 0.59705897E+03 0.14970398E+05 9.487166 7.917704 -0.042931 1.980120 0.999264 29.972146 84.751459 0.620408 0.393743 -1.095427 0.006858 0.026721 -0.115232 0.118488 -0.013295 -0.005091 0.050315 -0.049631 -0.104266 -0.059655 -0.010009 0.069664 10.636850 7.136803 -1.852806 0.726745 9.691433 -2.564291 15.082314 0.035419 46 N 5.068581 8.027374 10.732597 -0.231804 25.304876 0.38694359E+03 0.87985166E+04 7.411345 6.534791 -0.314041 1.951887 0.996349 26.619573 74.225542 0.650875 0.413854 -1.070377 0.026095 -0.054406 0.016655 0.062597 -0.047606 -0.013954 0.009536 -0.111137 0.085461 -0.088244 0.023919 0.064325 7.714148 5.591855 -1.477988 -0.188435 8.278646 -0.819423 9.271942 0.001265 47 N 3.073496 3.578490 0.342321 -0.633775 35.097651 0.55831228E+03 0.13824781E+05 9.053129 7.640518 -0.302907 1.905605 0.996312 31.275640 89.117055 0.630849 0.392103 -1.091909 0.008790 -0.001421 0.078104 0.078610 -0.050638 0.004541 0.018983 -0.117216 0.153861 -0.103868 0.035767 0.068101 10.148272 9.021430 0.714557 -2.421471 6.526208 -2.118968 14.897179 0.036631 48 N 5.788118 3.505834 1.633038 -0.317375 38.013105 0.59705045E+03 0.14970141E+05 9.487132 7.917671 -0.042975 1.980110 0.999264 29.971932 84.750905 0.620406 0.393745 -1.095424 -0.006852 -0.026721 0.115226 0.118482 -0.013294 -0.005098 0.050317 -0.049634 -0.104263 -0.059656 -0.010012 0.069668 10.636815 7.136765 -1.852796 0.726738 9.691422 -2.564315 15.082258 0.035415 49 N 6.127240 2.132639 3.296942 -0.231831 25.306304 0.38697200E+03 0.87993516E+04 7.411688 6.535084 -0.314114 1.951841 0.996349 26.620779 74.230460 0.650850 0.413861 -1.070369 -0.026097 0.054413 -0.016656 0.062604 -0.047604 -0.013953 0.009536 -0.111136 0.085470 -0.088244 0.023922 0.064322 7.714511 5.592125 -1.478069 -0.188448 8.279061 -0.819470 9.272348 0.001262 50 O 6.562713 4.293938 12.571870 -0.531237 32.089907 0.49826253E+03 0.11755519E+05 7.940006 6.876401 0.476946 2.204008 0.998557 27.254374 71.033095 0.729503 0.355873 -1.141183 -0.005738 0.014426 -0.028793 0.032712 0.037566 0.002903 0.020294 0.096912 0.175549 -0.092785 0.029337 0.063447 8.552726 5.843229 -0.170823 0.942167 6.085967 -0.334400 13.728983 0.043919 51 O 6.487362 3.901533 10.380456 -0.597981 36.015627 0.56113158E+03 0.13651584E+05 8.655747 7.376087 0.286894 2.136421 0.995810 28.221182 74.934529 0.692419 0.363596 -1.133944 0.036055 0.007308 0.070074 0.079144 0.048728 -0.034774 0.036897 0.071441 0.048989 -0.090931 0.030650 0.060282 9.363429 6.347724 0.158498 0.403277 10.208865 4.695754 11.533698 0.003398 52 O 5.852221 7.937414 8.111879 -0.567261 31.279405 0.49108184E+03 0.11509012E+05 7.762025 6.794710 0.776061 2.310360 0.997007 27.038960 69.541209 0.741315 0.352549 -1.147355 0.001807 0.017578 0.041499 0.045105 0.010301 0.023440 -0.054807 0.035165 -0.173871 -0.092804 0.041080 0.051725 8.332462 5.300555 0.722019 -0.265986 9.841296 -3.257120 9.855534 0.000429 53 O 6.026043 5.740259 8.125909 -0.662191 42.372729 0.70949923E+03 0.18294363E+05 9.704052 8.340575 0.066542 2.043149 0.995138 29.870337 81.514748 0.646055 0.367681 -1.131366 0.029796 0.030072 0.032931 0.053634 -0.021408 0.020356 0.065046 0.045714 -0.159471 -0.101209 0.042673 0.058536 10.609815 6.699990 0.277972 -0.686554 12.217142 4.362928 12.912313 0.000211 54 O 3.185657 5.039050 8.311099 -0.606203 33.163045 0.54761262E+03 0.13190888E+05 8.058451 7.181446 0.662581 2.247072 0.998353 28.141833 73.425260 0.719986 0.353168 -1.146623 -0.059135 0.030248 0.010898 0.067310 0.057156 -0.010996 0.000347 0.084968 0.133082 -0.093597 0.036881 0.056716 8.589105 7.118488 -0.694843 -1.793435 5.717005 1.102897 12.931822 -0.000265 55 O 3.397542 3.937714 10.185445 -0.609426 32.613786 0.54766385E+03 0.13210229E+05 7.999812 7.201869 0.472124 2.181768 0.997863 28.377929 74.419073 0.714994 0.355147 -1.143480 -0.046389 0.006446 0.029880 0.055554 -0.003416 0.053028 -0.053247 0.011128 -0.158090 -0.097255 0.022577 0.074678 8.419555 7.848015 -3.060372 0.483784 10.878659 -1.186808 6.531991 -0.000314 56 O 5.971671 0.854260 8.580466 -0.633060 32.825890 0.52549416E+03 0.12530654E+05 7.982659 6.988443 0.631184 2.228917 0.998480 28.392901 73.751727 0.737015 0.348517 -1.150213 -0.004855 -0.063003 0.016407 0.065285 0.045785 -0.001709 -0.007678 0.046224 0.162705 -0.078645 0.023212 0.055433 8.536725 5.897089 0.249290 -1.452590 8.861225 -3.141343 10.851860 -0.000152 57 O 4.782385 1.457989 10.310308 -0.602930 35.250253 0.55567229E+03 0.13450464E+05 8.491441 7.264700 0.503191 2.192710 0.997438 28.385300 74.538739 0.710460 0.356162 -1.142806 0.013469 -0.016904 0.027902 0.035294 -0.020921 0.013484 0.078998 0.029851 -0.150865 -0.108198 0.039972 0.068226 9.373137 7.471710 -3.123246 -1.001731 14.450534 0.889290 6.197167 -0.000408 58 O 4.633108 5.866075 1.457669 -0.531219 32.090232 0.49826762E+03 0.11755672E+05 7.940066 6.876439 0.476913 2.203996 0.998557 27.254466 71.033505 0.729500 0.355874 -1.141183 0.005748 -0.014432 0.028774 0.032700 0.037569 0.002907 0.020280 0.096924 0.175574 -0.092792 0.029341 0.063451 8.552801 5.843266 -0.170826 0.942177 6.086003 -0.334392 13.729133 0.043911 59 O 4.708459 6.258480 3.649083 -0.598001 36.018544 0.56118816E+03 0.13653327E+05 8.656248 7.376490 0.286818 2.136376 0.995811 28.222366 74.939081 0.692395 0.363599 -1.133939 -0.036042 -0.007326 -0.070073 0.079139 0.048737 -0.034774 0.036897 0.071445 0.049004 -0.090941 0.030654 0.060286 9.363993 6.348081 0.158527 0.403333 10.209526 4.696081 11.534372 0.003388 60 O 5.343600 2.222599 5.917660 -0.567247 31.279260 0.49107908E+03 0.11508932E+05 7.762007 6.794697 0.776047 2.310358 0.997007 27.038848 69.540893 0.741314 0.352549 -1.147354 -0.001810 -0.017559 -0.041466 0.045067 0.010308 0.023441 -0.054815 0.035190 -0.173844 -0.092809 0.041077 0.051731 8.332441 5.300541 0.722019 -0.265990 9.841261 -3.257104 9.855520 0.000424 61 O 5.169778 4.419754 5.903630 -0.662184 42.372641 0.70949749E+03 0.18294310E+05 9.704048 8.340574 0.066517 2.043142 0.995139 29.870295 81.514660 0.646054 0.367682 -1.131365 -0.029798 -0.030083 -0.032907 0.053626 -0.021406 0.020355 0.065044 0.045714 -0.159458 -0.101204 0.042673 0.058531 10.609812 6.699985 0.277963 -0.686563 12.217125 4.362915 12.912325 0.000205 62 O 8.010164 5.120963 5.718440 -0.606163 33.161899 0.54758796E+03 0.13190150E+05 8.058298 7.181312 0.662543 2.247076 0.998352 28.141143 73.423143 0.719988 0.353171 -1.146620 0.059133 -0.030256 -0.010876 0.067309 0.057153 -0.010993 0.000338 0.084962 0.133127 -0.093600 0.036884 0.056715 8.588939 7.118338 -0.694812 -1.793386 5.716895 1.102852 12.931583 -0.000272 63 O 7.798279 6.222299 3.844094 -0.609421 32.615290 0.54769502E+03 0.13211179E+05 8.000075 7.202087 0.472092 2.181748 0.997863 28.378568 74.421495 0.714980 0.355148 -1.143478 0.046373 -0.006467 -0.029877 0.055542 -0.003426 0.053029 -0.053249 0.011131 -0.158068 -0.097249 0.022563 0.074687 8.419857 7.848316 -3.060535 0.483792 10.879089 -1.186831 6.532167 -0.000322 64 O 5.224150 9.305753 5.449073 -0.633024 32.825460 0.52548479E+03 0.12530383E+05 7.982625 6.988409 0.631171 2.228923 0.998480 28.392533 73.750795 0.737011 0.348520 -1.150210 0.004869 0.063015 -0.016377 0.065291 0.045783 -0.001720 -0.007665 0.046213 0.162760 -0.078648 0.023198 0.055450 8.536687 5.897069 0.249295 -1.452595 8.861164 -3.141319 10.851827 -0.000164 65 O 6.413436 8.702024 3.719231 -0.602923 35.252145 0.55570714E+03 0.13451532E+05 8.491770 7.264945 0.503113 2.192674 0.997438 28.386010 74.541489 0.710445 0.356164 -1.142803 -0.013476 0.016909 -0.027895 0.035293 -0.020921 0.013480 0.079001 0.029825 -0.150845 -0.108193 0.039958 0.068235 9.373548 7.471988 -3.123410 -1.001757 14.451295 0.889308 6.197360 -0.000419 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.000998 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= 2706 The rms potential error without charges in kcal/mol is= 5.97620 The rms potential error with partial charges in kcal/mol is= 0.81057 The RRMSE value at monopole order= 0.13563 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79946 The RRMSE value at monopole order with cloud penetration is= 0.13377 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.54404 The RRMSE value at dipole order= 0.25836 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.52209 The RRMSE value at dipole order with cloud penetration= 0.25469 ****************************************************** 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.