64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.523000 0.000000 0.000000 }, { -3.697125 9.036977 0.000000 }, { 0.000000 0.000000 17.314000 }] Tb 7.089616 0.234961 4.461818 2.059708 Tb -0.415179 4.283527 13.118818 2.059699 Tb -2.263741 8.802016 12.852182 2.059736 Tb 5.241054 4.753450 4.195182 2.059760 C 7.636322 0.206947 1.688115 0.631896 C 7.962165 0.252132 0.226813 -0.164182 C 4.007197 1.823662 5.015866 0.714781 C 2.801334 0.952497 5.225365 -0.169519 C -0.886265 8.695379 4.903325 -0.169182 C -2.104781 7.846807 4.960461 0.751080 C -0.961884 4.311542 10.345115 0.631868 C -1.287728 4.266357 8.883813 -0.163882 C 2.667240 2.694827 13.672866 0.714781 C 3.873103 3.565991 13.882365 -0.169521 C 3.863578 4.860086 13.560325 -0.169166 C 5.082093 5.708658 13.617461 0.751111 C -2.810447 8.830030 15.625885 0.631884 C -3.136290 8.784845 17.087187 -0.164114 C 0.818678 7.213315 12.298134 0.714778 C 2.024541 8.084480 12.088635 -0.169534 C 5.712140 0.341598 12.410675 -0.169180 C 6.930656 1.190170 12.353539 0.751077 C 5.787759 4.725435 6.968885 0.631067 C 6.113603 4.770620 8.430187 -0.163464 C 2.158635 6.342150 3.641134 0.714782 C 0.952772 5.470986 3.431635 -0.169514 C 0.962297 4.176891 3.753675 -0.169185 C -0.256218 3.328319 3.696539 0.751094 O 4.684760 8.640254 2.494947 -0.650753 O 6.595399 0.830498 2.084606 -0.621416 O 5.097733 1.312169 4.679974 -0.738677 O 3.846581 3.066246 5.137064 -0.634008 O -3.215114 8.348359 5.284233 -0.737067 O -1.951652 6.641274 4.666123 -0.659809 O -1.707447 4.915212 11.151947 -0.650811 O 0.079038 3.687990 10.741606 -0.621535 O 1.576705 3.206319 13.336974 -0.738688 O 2.827857 1.452242 13.794064 -0.634019 O 6.192426 5.207106 13.941233 -0.737026 O 4.928964 6.914191 13.323123 -0.659837 O 0.141115 0.396723 14.819053 -0.650746 O -1.769524 8.206479 15.229394 -0.621419 O -0.271858 7.724808 12.634026 -0.738668 O 0.979294 5.970731 12.176936 -0.634004 O 8.040989 0.688618 12.029767 -0.737062 O 6.777527 2.395703 12.647877 -0.659799 O 6.533322 4.121765 6.162053 -0.650896 O 4.746837 5.348987 6.572394 -0.621444 O 3.249170 5.830658 3.977026 -0.738701 O 1.998018 7.584735 3.519936 -0.634007 O -1.366551 3.829871 3.372767 -0.737031 O -0.103089 2.122786 3.990877 -0.659845 H 7.230605 0.729284 16.808258 0.130528 H 1.848847 1.394677 5.669123 0.131794 H 0.083476 8.198526 4.568126 0.124758 H -0.556167 3.789204 8.151258 0.130890 H 4.825591 3.123812 14.326123 0.131804 H 2.893837 5.356939 13.225126 0.124751 H -2.404730 8.307693 0.505742 0.130514 H 2.977028 7.642300 11.644877 0.131788 H 4.742399 0.838451 12.745874 0.124761 H 5.372103 5.251026 9.150622 0.130452 H 0.000284 5.913165 2.987877 0.131813 H 1.932038 3.680038 4.088874 0.124752 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 Tb 7.089616 0.234961 4.461818 2.059708 106.666290 0.23018021E+04 0.73151188E+05 14.846222 12.887141 2.293360 2.464502 0.999794 73.583048 168.786608 0.712322 0.270568 -1.330126 0.003417 0.010314 0.013452 0.017292 0.023183 0.003393 -0.015077 -0.025997 0.211810 -0.062730 -0.010260 0.072989 16.789330 19.938370 -0.416156 -1.314941 17.581840 0.611460 12.847780 0.000001 2 Tb -0.415179 4.283527 13.118818 2.059699 106.661960 0.23017972E+04 0.73151004E+05 14.845739 12.887116 2.293417 2.464522 0.999794 73.583057 168.786666 0.712323 0.270568 -1.330126 -0.003409 -0.010305 0.013452 0.017285 0.023223 -0.003481 0.015148 -0.026048 0.211709 -0.062778 -0.010201 0.072979 16.788398 19.937463 -0.415598 1.313687 17.581430 -0.611247 12.846302 0.000002 3 Tb -2.263741 8.802016 12.852182 2.059736 106.660477 0.23016523E+04 0.73145179E+05 14.845626 12.886654 2.293405 2.464524 0.999794 73.581999 168.782307 0.712341 0.270565 -1.330130 -0.003417 -0.010320 -0.013471 0.017310 0.023180 0.003390 -0.015063 -0.026020 0.211885 -0.062743 -0.010267 0.073010 16.788556 19.937682 -0.415867 -1.314940 17.580617 0.611094 12.847368 0.000002 4 Tb 5.241054 4.753450 4.195182 2.059760 106.652032 0.23015544E+04 0.73141259E+05 14.844729 12.886350 2.293389 2.464526 0.999794 73.581199 168.779306 0.712353 0.270564 -1.330133 0.003414 0.010306 -0.013414 0.017258 0.023234 -0.003492 0.015183 -0.026055 0.212123 -0.062861 -0.010262 0.073123 16.787007 19.935814 -0.415550 1.314003 17.579995 -0.611364 12.845212 0.000001 5 C 7.636322 0.206947 1.688115 0.631896 22.734712 0.25083478E+03 0.52092428E+04 7.480918 5.652956 -0.151775 2.006554 0.999467 22.364286 63.145011 0.617340 0.477743 -1.014518 0.001061 -0.001758 0.020643 0.020745 0.071263 0.023576 0.020771 -0.044120 -0.288171 -0.100872 -0.025991 0.126863 8.828044 7.433822 -1.694452 -2.310029 5.484769 0.098106 13.565540 0.000004 6 C 7.962165 0.252132 0.226813 -0.164182 39.811168 0.49228705E+03 0.11856785E+05 9.963990 7.274750 0.119634 2.005897 0.999730 29.930017 85.148453 0.630825 0.403134 -1.080294 -0.002836 0.000615 -0.007220 0.007781 0.038460 0.010718 0.016893 -0.047775 -0.067870 -0.034151 -0.027188 0.061339 12.120617 10.234993 -2.062151 -4.906972 6.101667 0.900178 20.025190 0.000001 7 C 4.007197 1.823662 5.015866 0.714781 22.669976 0.22301112E+03 0.45097908E+04 7.502007 5.390802 -0.242253 1.997112 0.998914 21.270231 59.803243 0.619819 0.488665 -1.005998 0.043919 0.026346 -0.006953 0.051684 -0.012307 0.037479 0.029452 0.006460 0.379669 -0.086222 -0.051073 0.137295 8.938403 10.560622 1.045445 -1.105098 11.926183 0.712288 4.328403 0.000004 8 C 2.801334 0.952497 5.225365 -0.169519 40.602593 0.50458043E+03 0.12225970E+05 10.066140 7.357117 0.121847 2.008971 0.999673 30.018550 85.609338 0.628401 0.402269 -1.081058 -0.020379 -0.006927 -0.021351 0.030318 -0.012166 0.027981 -0.009189 -0.003636 0.207829 -0.049368 -0.028138 0.077506 12.087734 13.491336 4.608575 -0.964637 17.033065 1.187752 5.738802 0.000004 9 C -0.886265 8.695379 4.903325 -0.169182 41.311384 0.50728790E+03 0.12327001E+05 10.270834 7.441465 0.131220 2.019456 0.999518 29.908728 85.849868 0.615757 0.409349 -1.074696 0.008169 0.022445 -0.023383 0.033425 -0.017522 0.008326 -0.039723 -0.030407 0.246937 -0.065051 -0.031452 0.096503 12.366560 13.759154 4.569001 -0.519120 17.739663 1.538562 5.600864 -0.000003 10 C -2.104781 7.846807 4.960461 0.751080 21.140517 0.21711080E+03 0.43869702E+04 7.336693 5.431186 -0.493356 1.927985 0.998260 21.201297 60.746190 0.594954 0.509494 -0.989693 -0.045609 -0.032432 0.016513 0.058350 -0.019239 0.009728 -0.047664 -0.017998 0.331329 -0.078577 -0.046357 0.124934 8.589560 9.864781 1.127464 -0.321008 11.648106 0.486639 4.255792 0.000003 11 C -0.961884 4.311542 10.345115 0.631868 22.739023 0.25084729E+03 0.52096139E+04 7.482065 5.653185 -0.152394 2.006370 0.999466 22.365580 63.151174 0.617308 0.477758 -1.014501 -0.001086 0.001746 0.020632 0.020734 0.071263 -0.023545 -0.020789 -0.044137 -0.288095 -0.100840 -0.026013 0.126853 8.830218 7.433247 -1.693558 2.308959 5.485831 -0.096782 13.571576 0.000004 12 C -1.287728 4.266357 8.883813 -0.163882 39.858886 0.49220661E+03 0.11854323E+05 9.972161 7.274573 0.117679 2.005384 0.999726 29.924528 85.129996 0.630780 0.403180 -1.080267 0.002745 -0.000583 -0.007302 0.007822 0.038221 -0.010590 -0.016895 -0.047446 -0.067795 -0.033844 -0.027182 0.061026 12.135688 10.247945 -2.064275 4.926124 6.106205 -0.907341 20.052914 0.000002 13 C 2.667240 2.694827 13.672866 0.714781 22.670026 0.22301153E+03 0.45098026E+04 7.502025 5.390810 -0.242238 1.997116 0.998914 21.270292 59.803505 0.619818 0.488666 -1.005997 -0.043917 -0.026345 -0.006937 0.051681 -0.012316 -0.037478 -0.029455 0.006462 0.379668 -0.086231 -0.051064 0.137295 8.938355 10.560607 1.045393 1.105087 11.926048 -0.712290 4.328409 0.000004 14 C 3.873103 3.565991 13.882365 -0.169521 40.601979 0.50457482E+03 0.12225794E+05 10.066035 7.357063 0.121930 2.009001 0.999673 30.018318 85.608426 0.628405 0.402267 -1.081059 0.020377 0.006927 -0.021342 0.030310 -0.012162 -0.027991 0.009180 -0.003641 0.207823 -0.049369 -0.028138 0.077507 12.087454 13.491082 4.608357 0.964856 17.032780 -1.187481 5.738499 0.000003 15 C 3.863578 4.860086 13.560325 -0.169166 41.310846 0.50728184E+03 0.12326828E+05 10.270804 7.441453 0.131260 2.019475 0.999518 29.908448 85.849220 0.615753 0.409353 -1.074693 -0.008165 -0.022444 -0.023386 0.033426 -0.017528 -0.008348 0.039721 -0.030398 0.246942 -0.065052 -0.031455 0.096507 12.366390 13.759053 4.568945 0.519578 17.739565 -1.538184 5.600552 -0.000002 16 C 5.082093 5.708658 13.617461 0.751111 21.140453 0.21710508E+03 0.43868432E+04 7.336831 5.431219 -0.493432 1.927975 0.998260 21.201011 60.746081 0.594933 0.509514 -0.989680 0.045612 0.032433 0.016491 0.058346 -0.019240 -0.009737 0.047662 -0.017991 0.331388 -0.078585 -0.046367 0.124951 8.589666 9.865254 1.127299 0.321209 11.648245 -0.486585 4.255499 0.000003 17 C -2.810447 8.830030 15.625885 0.631884 22.734978 0.25083831E+03 0.52093370E+04 7.480986 5.653002 -0.151792 2.006547 0.999467 22.364488 63.145812 0.617336 0.477745 -1.014517 -0.001062 0.001758 -0.020643 0.020745 0.071265 0.023572 0.020771 -0.044120 -0.288159 -0.100867 -0.025996 0.126863 8.828136 7.433886 -1.694451 -2.310050 5.484797 0.098078 13.565726 0.000004 18 C -3.136290 8.784845 17.087187 -0.164114 39.809120 0.49225682E+03 0.11855868E+05 9.963624 7.274498 0.119671 2.005918 0.999730 29.929160 85.145170 0.630839 0.403130 -1.080297 0.002832 -0.000616 0.007216 0.007777 0.038461 0.010721 0.016892 -0.047779 -0.067891 -0.034151 -0.027193 0.061344 12.120156 10.234633 -2.062086 -4.906683 6.101466 0.900084 20.024369 0.000002 19 C 0.818678 7.213315 12.298134 0.714778 22.670167 0.22301043E+03 0.45097804E+04 7.502077 5.390808 -0.242253 1.997113 0.998914 21.270328 59.803849 0.619815 0.488668 -1.005995 -0.043923 -0.026346 0.006950 0.051688 -0.012303 0.037487 0.029454 0.006471 0.379658 -0.086220 -0.051075 0.137295 8.938455 10.560809 1.045209 -1.105248 11.926005 0.712288 4.328553 0.000004 20 C 2.024541 8.084480 12.088635 -0.169534 40.604548 0.50461015E+03 0.12226887E+05 10.066522 7.357372 0.121787 2.008945 0.999673 30.019235 85.612393 0.628385 0.402273 -1.081053 0.020380 0.006925 0.021362 0.030326 -0.012167 0.027985 -0.009192 -0.003637 0.207780 -0.049362 -0.028132 0.077494 12.088120 13.491712 4.608548 -0.964746 17.033478 1.187859 5.739169 0.000002 21 C 5.712140 0.341598 12.410675 -0.169180 41.311463 0.50728869E+03 0.12327030E+05 10.270863 7.441475 0.131212 2.019453 0.999518 29.908778 85.850167 0.615756 0.409349 -1.074695 -0.008169 -0.022441 0.023382 0.033422 -0.017525 0.008330 -0.039731 -0.030415 0.246923 -0.065054 -0.031452 0.096506 12.366482 13.759019 4.568714 -0.519122 17.739446 1.538667 5.600980 -0.000002 22 C 6.930656 1.190170 12.353539 0.751077 21.140984 0.21711164E+03 0.43869955E+04 7.336825 5.431209 -0.493378 1.927978 0.998260 21.201391 60.746697 0.594950 0.509497 -0.989691 0.045607 0.032434 -0.016520 0.058351 -0.019242 0.009730 -0.047667 -0.017992 0.331331 -0.078580 -0.046356 0.124936 8.589700 9.864948 1.127262 -0.321040 11.648192 0.486753 4.255959 0.000003 23 C 5.787759 4.725435 6.968885 0.631067 22.726188 0.25098775E+03 0.52130892E+04 7.477828 5.653840 -0.148937 2.007272 0.999481 22.372567 63.167508 0.617444 0.477602 -1.014618 0.000858 -0.001711 -0.020993 0.021080 0.071424 -0.023752 -0.020759 -0.044348 -0.288559 -0.101047 -0.026087 0.127134 8.821890 7.429676 -1.694167 2.302414 5.482978 -0.095209 13.553017 0.000005 24 C 6.113603 4.770620 8.430187 -0.163464 39.754888 0.49203950E+03 0.11849299E+05 9.953625 7.272929 0.118922 2.005724 0.999727 29.920319 85.114585 0.630904 0.403135 -1.080297 -0.002446 0.000598 0.008223 0.008600 0.038169 -0.010799 -0.016590 -0.047197 -0.067734 -0.033851 -0.026990 0.060841 12.099421 10.276438 -2.084899 4.914504 6.106146 -0.916112 19.915679 0.000001 25 C 2.158635 6.342150 3.641134 0.714782 22.670054 0.22301118E+03 0.45097927E+04 7.502026 5.390806 -0.242243 1.997115 0.998914 21.270242 59.803305 0.619818 0.488666 -1.005998 0.043922 0.026342 0.006923 0.051682 -0.012316 -0.037476 -0.029451 0.006459 0.379665 -0.086229 -0.051063 0.137293 8.938397 10.560787 1.045371 1.105059 11.926014 -0.712371 4.328388 0.000004 26 C 0.952772 5.470986 3.431635 -0.169514 40.601318 0.50456754E+03 0.12225562E+05 10.065898 7.356996 0.121924 2.009001 0.999673 30.018073 85.607254 0.628411 0.402266 -1.081061 -0.020368 -0.006933 0.021314 0.030285 -0.012164 -0.027987 0.009190 -0.003647 0.207822 -0.049369 -0.028138 0.077507 12.087314 13.491110 4.608357 0.964696 17.032329 -1.187618 5.738503 0.000002 27 C 0.962297 4.176891 3.753675 -0.169185 41.310932 0.50728570E+03 0.12326921E+05 10.270722 7.441425 0.131239 2.019460 0.999518 29.908685 85.849363 0.615763 0.409346 -1.074699 0.008175 0.022435 0.023344 0.033394 -0.017527 -0.008338 0.039720 -0.030402 0.246912 -0.065048 -0.031448 0.096496 12.366320 13.759147 4.568891 0.519276 17.739165 -1.538311 5.600647 -0.000002 28 C -0.256218 3.328319 3.696539 0.751094 21.140666 0.21711025E+03 0.43869579E+04 7.336752 5.431198 -0.493491 1.927945 0.998260 21.201220 60.746033 0.594950 0.509498 -0.989691 -0.045605 -0.032439 -0.016524 0.058354 -0.019241 -0.009738 0.047660 -0.017986 0.331356 -0.078580 -0.046361 0.124940 8.589600 9.865085 1.127266 0.321097 11.648032 -0.486497 4.255684 0.000003 29 O 4.684760 8.640254 2.494947 -0.650753 38.398249 0.65771198E+03 0.16659878E+05 9.102733 8.036407 0.155877 2.065973 0.996349 29.840164 81.014932 0.656675 0.368230 -1.129643 0.038619 0.013951 -0.067094 0.078661 0.037862 0.077844 -0.025580 -0.005167 -0.058183 -0.102134 0.026310 0.075824 9.817400 8.292958 -1.603189 2.035650 7.833318 -2.340432 13.325924 0.000002 30 O 6.595399 0.830498 2.084606 -0.621416 33.169819 0.53694548E+03 0.12911497E+05 8.147308 7.142314 0.428047 2.159493 0.997574 28.841948 75.972033 0.714958 0.356270 -1.140485 -0.019072 0.004610 -0.060882 0.063966 0.032149 -0.053961 0.045566 0.019947 -0.312209 -0.135876 0.048009 0.087867 8.815616 10.067429 -2.224301 -2.989533 7.493033 1.550656 8.886388 0.000001 31 O 5.097733 1.312169 4.679974 -0.738677 51.408496 0.73495587E+03 0.19161669E+05 11.048601 8.483823 0.090864 2.016490 0.997828 31.511808 87.110762 0.639707 0.367243 -1.129154 -0.111563 0.037089 -0.042878 0.125141 -0.034529 0.014752 0.040130 0.070247 0.288063 -0.106289 0.001222 0.105067 12.961979 20.157236 -4.518494 -3.818205 11.381830 1.999718 7.346870 0.000000 32 O 3.846581 3.066246 5.137064 -0.634008 40.585986 0.58180369E+03 0.14243756E+05 9.380199 7.456935 0.359609 2.150792 0.996836 28.514245 75.269602 0.698044 0.358406 -1.141170 -0.037614 -0.035220 0.084021 0.098564 -0.037248 0.037734 0.027243 -0.091156 0.161026 -0.098903 0.028114 0.070789 10.874266 8.173152 0.479800 0.490022 18.505600 1.126431 5.944047 0.000001 33 O -3.215114 8.348359 5.284233 -0.737067 43.332979 0.69063517E+03 0.17759866E+05 9.885608 8.229670 0.092553 2.023079 0.997439 31.337267 86.534852 0.647691 0.367746 -1.126763 0.102400 -0.051558 0.037350 0.120578 -0.042574 -0.001941 -0.038542 0.051963 0.220998 -0.093954 0.009209 0.084744 10.964371 15.971452 -3.519883 0.074190 9.958431 -0.382478 6.963229 0.000001 34 O -1.951652 6.641274 4.666123 -0.659809 45.627713 0.66701396E+03 0.16928609E+05 10.209257 8.061437 0.166868 2.078430 0.996119 29.471811 79.687931 0.660539 0.365360 -1.133614 0.046047 0.048107 0.059017 0.088981 -0.035334 0.015144 -0.025031 -0.090653 0.209643 -0.092658 0.009151 0.083507 11.898418 8.096002 0.448499 -0.330564 21.081750 0.658208 6.517502 -0.000000 35 O -1.707447 4.915212 11.151947 -0.650811 38.406193 0.65798782E+03 0.16669095E+05 9.104488 8.038664 0.153000 2.064875 0.996355 29.849409 81.053122 0.656494 0.368283 -1.129570 -0.038614 -0.013965 -0.067091 0.078659 0.038001 -0.078124 0.025655 -0.005481 -0.058181 -0.102516 0.026496 0.076020 9.818169 8.295019 -1.603788 -2.042716 7.837550 2.342755 13.321938 0.000001 36 O 0.079038 3.687990 10.741606 -0.621535 33.174467 0.53701634E+03 0.12913619E+05 8.148072 7.142690 0.428139 2.159479 0.997575 28.844002 75.978515 0.714954 0.356260 -1.140494 0.019041 -0.004594 -0.060808 0.063885 0.032163 0.053973 -0.045556 0.019925 -0.312054 -0.135841 0.047988 0.087853 8.817253 10.068924 -2.224676 2.989801 7.493965 -1.550628 8.888870 0.000002 37 O 1.576705 3.206319 13.336974 -0.738688 51.409120 0.73496332E+03 0.19161910E+05 11.048680 8.483857 0.090902 2.016499 0.997828 31.511982 87.111324 0.639706 0.367242 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0.16929605E+05 10.209666 8.061637 0.166958 2.078449 0.996119 29.472419 79.690330 0.660529 0.365361 -1.133612 -0.046043 -0.048133 0.058984 0.088971 -0.035348 -0.015174 0.025017 -0.090628 0.209624 -0.092656 0.009154 0.083503 11.898834 8.096403 0.448266 0.330749 21.082499 -0.658257 6.517599 -0.000000 41 O 0.141115 0.396723 14.819053 -0.650746 38.398257 0.65771046E+03 0.16659832E+05 9.102744 8.036404 0.155857 2.065967 0.996349 29.840091 81.014747 0.656675 0.368231 -1.129643 -0.038616 -0.013951 0.067085 0.078653 0.037863 0.077846 -0.025583 -0.005168 -0.058187 -0.102138 0.026313 0.075824 9.817440 8.292993 -1.603179 2.035693 7.833299 -2.340468 13.326029 0.000002 42 O -1.769524 8.206479 15.229394 -0.621419 33.170764 0.53696502E+03 0.12912095E+05 8.147491 7.142470 0.427978 2.159466 0.997574 28.842257 75.973416 0.714946 0.356272 -1.140482 0.019071 -0.004608 0.060870 0.063954 0.032149 -0.053966 0.045568 0.019951 -0.312228 -0.135884 0.048012 0.087872 8.815813 10.067671 -2.224341 -2.989628 7.493178 1.550659 8.886591 0.000001 43 O -0.271858 7.724808 12.634026 -0.738668 51.409022 0.73494931E+03 0.19161473E+05 11.048752 8.483830 0.090901 2.016510 0.997828 31.511537 87.110224 0.639701 0.367247 -1.129150 0.111553 -0.037101 0.042861 0.125130 -0.034514 0.014768 0.040141 0.070249 0.288058 -0.106285 0.001213 0.105072 12.962222 20.157725 -4.518678 -3.818595 11.381823 1.999732 7.347118 0.000000 44 O 0.979294 5.970731 12.176936 -0.634004 40.589643 0.58184894E+03 0.14245155E+05 9.380829 7.457276 0.359564 2.150771 0.996837 28.514651 75.271682 0.698020 0.358411 -1.141165 0.037611 0.035217 -0.084018 0.098559 -0.037261 0.037725 0.027230 -0.091147 0.161013 -0.098899 0.028127 0.070772 10.875056 8.173833 0.479641 0.489946 18.506692 1.126580 5.944644 0.000001 45 O 8.040989 0.688618 12.029767 -0.737062 43.334012 0.69063999E+03 0.17760038E+05 9.885832 8.229738 0.092563 2.023084 0.997439 31.337253 86.535206 0.647683 0.367749 -1.126759 -0.102395 0.051568 -0.037360 0.120581 -0.042572 -0.001951 -0.038549 0.051974 0.221006 -0.093961 0.009212 0.084748 10.964674 15.972009 -3.519977 0.074204 9.958429 -0.382394 6.963584 0.000000 46 O 6.777527 2.395703 12.647877 -0.659799 45.629448 0.66701657E+03 0.16928705E+05 10.209569 8.061471 0.166897 2.078436 0.996120 29.471854 79.688314 0.660535 0.365362 -1.133612 -0.046057 -0.048096 -0.059025 0.088985 -0.035351 0.015168 -0.025018 -0.090639 0.209599 -0.092658 0.009161 0.083496 11.898869 8.096309 0.448316 -0.330614 21.082486 0.658554 6.517813 -0.000000 47 O 6.533322 4.121765 6.162053 -0.650896 38.397524 0.65787028E+03 0.16664929E+05 9.102307 8.037322 0.156429 2.066051 0.996354 29.844711 81.030411 0.656643 0.368225 -1.129644 0.038521 0.014028 0.067160 0.078684 0.037886 -0.077914 0.025545 -0.005204 -0.058850 -0.102242 0.026347 0.075895 9.815579 8.293677 -1.603825 -2.036507 7.833583 2.339864 13.319477 0.000002 48 O 4.746837 5.348987 6.572394 -0.621444 33.170139 0.53701976E+03 0.12913615E+05 8.146978 7.142639 0.429851 2.160002 0.997599 28.842747 75.972894 0.714974 0.356253 -1.140509 -0.018872 0.004496 0.060708 0.063732 0.032125 0.054003 -0.045572 0.019926 -0.312469 -0.135962 0.048070 0.087892 8.815138 10.065298 -2.224063 2.988836 7.491610 -1.549942 8.888506 0.000002 49 O 3.249170 5.830658 3.977026 -0.738701 51.409318 0.73496625E+03 0.19162002E+05 11.048678 8.483862 0.090895 2.016494 0.997828 31.512168 87.111832 0.639708 0.367241 -1.129156 -0.111565 0.037077 0.042850 0.125130 -0.034529 -0.014726 -0.040132 0.070237 0.288109 -0.106289 0.001210 0.105079 12.962023 20.157383 -4.518421 3.818094 11.381798 -1.999796 7.346889 0.000000 50 O 1.998018 7.584735 3.519936 -0.634007 40.586778 0.58180803E+03 0.14243890E+05 9.380321 7.456961 0.359699 2.150817 0.996837 28.514339 75.269943 0.698043 0.358406 -1.141170 -0.037639 -0.035224 -0.084052 0.098601 -0.037271 -0.037704 -0.027226 -0.091144 0.161033 -0.098895 0.028128 0.070767 10.874411 8.173387 0.479564 -0.490132 18.505649 -1.126618 5.944197 0.000001 51 O -1.366551 3.829871 3.372767 -0.737031 43.329139 0.69056402E+03 0.17757556E+05 9.884986 8.229204 0.092697 2.023138 0.997440 31.336117 86.530145 0.647715 0.367742 -1.126767 0.102386 -0.051566 -0.037380 0.120579 -0.042572 0.001965 0.038538 0.051985 0.221063 -0.093971 0.009215 0.084756 10.963521 15.970774 -3.519693 -0.074101 9.957539 0.382281 6.962249 0.000000 52 O -0.103089 2.122786 3.990877 -0.659845 45.630963 0.66705368E+03 0.16929867E+05 10.209704 8.061648 0.166906 2.078423 0.996120 29.472696 79.690878 0.660534 0.365358 -1.133617 0.046051 0.048123 -0.059022 0.088995 -0.035345 -0.015166 0.025004 -0.090626 0.209585 -0.092647 0.009166 0.083481 11.898972 8.096435 0.448146 0.330622 21.082629 -0.657747 6.517853 -0.000000 53 H 7.230605 0.729284 16.808258 0.130528 1.785611 0.15647539E+02 0.17780484E+03 2.240068 2.157066 -1.445107 2.152314 0.995356 4.007651 11.252583 0.483388 1.115096 -0.749694 -0.029930 0.016190 -0.035288 0.049022 -0.013224 0.011555 -0.005023 0.021328 0.009746 -0.018625 -0.004656 0.023281 2.255788 2.266889 -0.324830 0.398862 1.912263 -0.294575 2.588212 0.000001 54 H 1.848847 1.394677 5.669123 0.131794 1.949231 0.17232458E+02 0.20161746E+03 2.418737 2.296529 -1.599731 2.082644 0.993705 4.218897 12.221248 0.456139 1.147699 -0.740538 -0.040198 0.018109 0.021644 0.049114 -0.008645 -0.015972 0.011928 -0.008038 -0.010863 -0.019278 -0.005173 0.024451 2.472325 2.957059 -0.432167 -0.333000 2.386309 0.175061 2.073606 0.000002 55 H 0.083476 8.198526 4.568126 0.124758 1.754874 0.14677572E+02 0.16669487E+03 2.309404 2.151812 -1.729294 2.009527 0.993196 4.496938 13.277304 0.455882 1.183002 -0.727357 0.034169 -0.020547 -0.016890 0.043301 -0.008027 -0.005502 -0.003663 -0.011905 -0.018521 -0.013123 0.000006 0.013117 2.393903 3.005617 -0.541582 -0.410265 2.359011 0.264164 1.817081 0.000000 56 H -0.556167 3.789204 8.151258 0.130890 1.783937 0.15628345E+02 0.17753910E+03 2.239147 2.156135 -1.445725 2.152371 0.995341 4.005016 11.245090 0.483342 1.115502 -0.749597 0.030064 -0.016256 -0.035250 0.049099 -0.013264 -0.011555 0.005022 0.021381 0.009630 -0.018653 -0.004664 0.023317 2.254971 2.266304 -0.324711 -0.398268 1.911610 0.294188 2.586998 0.000001 57 H 4.825591 3.123812 14.326123 0.131804 1.949151 0.17231649E+02 0.20160667E+03 2.418731 2.296525 -1.599660 2.082689 0.993705 4.218812 12.221168 0.456122 1.147748 -0.740526 0.040197 -0.018109 0.021646 0.049115 -0.008644 0.015969 -0.011927 -0.008038 -0.010868 -0.019275 -0.005172 0.024448 2.472294 2.957056 -0.432186 0.333021 2.386288 -0.175048 2.073538 0.000002 58 H 2.893837 5.356939 13.225126 0.124751 1.754864 0.14677525E+02 0.16669452E+03 2.309416 2.151824 -1.729233 2.009551 0.993197 4.496963 13.277469 0.455875 1.183020 -0.727353 -0.034169 0.020549 -0.016886 0.043300 -0.008028 0.005499 0.003663 -0.011904 -0.018533 -0.013121 0.000002 0.013119 2.393905 3.005585 -0.541576 0.410321 2.359023 -0.264181 1.817107 0.000000 59 H -2.404730 8.307693 0.505742 0.130514 1.785736 0.15648891E+02 0.17782379E+03 2.240156 2.157145 -1.445126 2.152292 0.995356 4.007796 11.253048 0.483385 1.115081 -0.749698 0.029931 -0.016191 0.035287 0.049022 -0.013225 0.011556 -0.005024 0.021329 0.009748 -0.018626 -0.004656 0.023282 2.255878 2.266980 -0.324853 0.398892 1.912331 -0.294599 2.588323 0.000000 60 H 2.977028 7.642300 11.644877 0.131788 1.948945 0.17229495E+02 0.20157777E+03 2.418624 2.296420 -1.599795 2.082608 0.993704 4.219217 12.222744 0.456115 1.147787 -0.740510 0.040198 -0.018109 -0.021636 0.049111 -0.008645 -0.015969 0.011924 -0.008038 -0.010885 -0.019277 -0.005170 0.024446 2.472215 2.956850 -0.432135 -0.333000 2.386166 0.175075 2.073628 0.000002 61 H 4.742399 0.838451 12.745874 0.124761 1.754842 0.14677167E+02 0.16668919E+03 2.309383 2.151787 -1.729290 2.009533 0.993196 4.496885 13.277126 0.455883 1.183008 -0.727355 -0.034169 0.020549 0.016888 0.043301 -0.008027 -0.005501 -0.003665 -0.011907 -0.018523 -0.013124 0.000005 0.013119 2.393882 3.005565 -0.541593 -0.410267 2.358982 0.264181 1.817099 0.000000 62 H 5.372103 5.251026 9.150622 0.130452 1.784624 0.15649052E+02 0.17782391E+03 2.239751 2.157772 -1.449487 2.151447 0.995307 4.003638 11.240876 0.483114 1.115717 -0.749600 -0.031174 0.016517 0.034134 0.049089 -0.013346 -0.011619 0.004935 0.021101 0.008826 -0.018507 -0.004832 0.023339 2.254189 2.275868 -0.329061 -0.399198 1.914818 0.292370 2.571879 0.000001 63 H 0.000284 5.913165 2.987877 0.131813 1.949045 0.17230494E+02 0.20158984E+03 2.418653 2.296457 -1.599628 2.082716 0.993705 4.218666 12.220656 0.456126 1.147757 -0.740524 -0.040197 0.018109 -0.021651 0.049117 -0.008644 0.015969 -0.011926 -0.008038 -0.010870 -0.019275 -0.005172 0.024446 2.472216 2.956961 -0.432158 0.333000 2.386197 -0.175053 2.073491 0.000002 64 H 1.932038 3.680038 4.088874 0.124752 1.754884 0.14677653E+02 0.16669551E+03 2.309382 2.151794 -1.729267 2.009534 0.993196 4.496931 13.277141 0.455893 1.182976 -0.727363 0.034170 -0.020550 0.016880 0.043299 -0.008027 0.005500 0.003663 -0.011906 -0.018529 -0.013122 0.000003 0.013119 2.393876 3.005594 -0.541571 0.410275 2.358977 -0.264155 1.817057 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000088 The total net atomic charge of the unit cell is -0.000004 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= 67420 The rms potential error without charges in kcal/mol is= 9.51407 The rms potential error with partial charges in kcal/mol is= 1.68555 The RRMSE value at monopole order= 0.17716 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.67372 The RRMSE value at monopole order with cloud penetration is= 0.17592 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.79875 The RRMSE value at dipole order= 0.08395 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.77487 The RRMSE value at dipole order with cloud penetration= 0.08144 ****************************************************** 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.