208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.226000 0.000000 0.000000 }, { 8.112986 14.441221 0.000000 }, { 8.112986 0.000002 14.441221 }] Sm 18.842917 7.690529 5.484776 2.011160 Sm 17.544999 12.805608 0.345723 2.005650 Sm 10.729995 13.971304 1.735979 2.011213 Sm 9.431996 8.856224 6.874888 2.005649 Sm 6.673501 8.956445 0.469773 2.011224 Sm 21.601492 14.095499 5.584998 2.005654 Sm 14.786410 12.705387 6.750693 2.011181 Sm 13.488503 7.566334 1.635613 2.005637 Sm 13.609055 6.750694 8.956445 2.011164 Sm 14.906973 1.635615 14.095498 2.005652 Sm 21.721977 0.469919 12.705242 2.011216 Sm 23.019976 5.584999 7.566333 2.005647 Sm 25.778552 5.484633 13.971448 2.011206 Sm 10.850480 0.345724 8.856223 2.005653 Sm 17.665480 1.735980 7.690528 2.011220 Sm 18.963469 6.874889 12.805608 2.005642 H 17.191433 10.810699 3.656517 0.073866 H 19.060666 11.297368 5.780821 0.077689 H 9.078433 10.851134 3.564093 0.073865 H 10.947671 10.364465 1.439790 0.077695 H 21.247933 10.784704 3.590088 0.073864 H 23.117170 8.660401 4.076757 0.077704 H 13.134933 10.877128 3.630523 0.073863 H 15.004167 13.001432 3.143854 0.077692 H 15.260539 3.630524 10.784704 0.073865 H 13.391306 3.143855 8.660400 0.077688 H 23.373539 3.590089 10.877128 0.073864 H 21.504301 4.076758 13.001431 0.077696 H 11.204039 3.656519 10.851133 0.073864 H 9.334802 5.780822 10.364464 0.077702 H 19.317039 3.564095 10.810698 0.073865 H 17.447805 1.439791 11.297367 0.077693 C 17.866435 10.435227 3.136633 0.207093 C 19.261873 10.147846 1.535102 -0.005074 C 19.411153 9.134073 2.462228 -0.041595 C 19.883330 10.454000 0.229615 0.664743 C 20.323055 7.977331 2.584979 0.643676 C 19.902795 10.962332 5.988774 0.229443 C 21.505925 9.584639 6.396017 0.002535 C 21.978100 10.881461 6.523100 0.012225 C 22.078704 8.238717 6.543317 0.623018 C 23.318367 11.466330 6.778709 0.655209 C 9.753434 11.226606 4.083977 0.207123 C 11.148868 11.513986 5.685509 -0.005093 C 11.298147 12.527760 4.758382 -0.041606 C 11.770323 11.207833 6.990995 0.664735 C 12.210047 13.684502 4.635632 0.643711 C 11.789800 10.699501 1.231836 0.229424 C 13.392928 12.077193 0.824594 0.002527 C 13.865106 10.780372 0.697511 0.012220 C 13.965705 13.423115 0.677293 0.623031 C 15.205374 10.195502 0.441901 0.655214 C 21.922935 11.304588 3.214616 0.207090 C 23.318369 12.906120 2.927235 -0.005101 C 23.467650 11.978993 1.913462 -0.041610 C 23.939823 14.211606 3.233389 0.664739 C 8.153553 11.856243 0.756720 0.643702 C 7.733300 8.452447 3.741720 0.229432 C 9.336430 8.045205 2.364028 0.002528 C 9.808606 7.918122 3.660850 0.012225 C 9.909210 7.897904 1.018106 0.623028 C 11.148873 7.662512 4.245719 0.655216 C 13.809935 10.357244 4.005995 0.207103 C 15.205372 8.755713 4.293375 -0.005079 C 15.354649 9.682839 5.307149 -0.041603 C 15.826829 7.450226 3.987221 0.664738 C 16.266549 9.805590 6.463891 0.643693 C 15.846295 13.209385 3.478890 0.229429 C 17.449422 13.616628 4.856583 0.002536 C 17.921600 13.743711 3.559761 0.012225 C 18.022199 13.763929 6.202504 0.623028 C 19.261868 13.999320 2.974892 0.655213 C 14.585537 4.005996 11.304588 0.207094 C 13.190099 4.293377 12.906119 -0.005085 C 13.040819 5.307150 11.978993 -0.041594 C 12.568642 3.987223 14.211606 0.664751 C 12.128917 6.463892 11.856242 0.643670 C 12.549177 3.478891 8.452447 0.229440 C 10.946047 4.856584 8.045204 0.002537 C 10.473872 3.559762 7.918121 0.012226 C 10.373268 6.202506 7.897904 0.623018 C 9.133605 2.974893 7.662512 0.655210 C 22.698538 3.214617 10.357244 0.207120 C 21.303104 2.927237 8.755712 -0.005098 C 21.153825 1.913463 9.682839 -0.041603 C 20.681649 3.233390 7.450226 0.664731 C 20.241925 0.756721 9.805589 0.643691 C 20.662172 3.741722 13.209385 0.229425 C 19.059044 2.364030 13.616627 0.002529 C 18.586866 3.660851 13.743710 0.012217 C 18.486267 1.018108 13.763928 0.623030 C 17.246598 4.245721 13.999320 0.655217 C 10.529037 3.136635 11.226605 0.207100 C 9.133603 1.535103 11.513986 -0.005095 C 8.984322 2.462230 12.527759 -0.041608 C 8.512149 0.229617 11.207832 0.664738 C 24.298419 2.584980 13.684501 0.643695 C 24.718672 5.988776 10.699501 0.229421 C 23.115542 6.396018 12.077193 0.002531 C 22.643366 6.523101 10.780371 0.012219 C 22.542762 6.543319 13.423115 0.623024 C 21.303099 6.778711 10.195502 0.655218 C 18.642037 4.083979 10.435226 0.207120 C 17.246600 5.685510 10.147846 -0.005072 C 17.097323 4.758384 9.134072 -0.041608 C 16.625143 6.990997 10.454000 0.664737 C 16.185423 4.635633 7.977330 0.643704 C 16.605677 1.231838 10.962331 0.229425 C 15.002550 0.824595 9.584638 0.002528 C 14.530372 0.697512 10.881460 0.012226 C 14.429773 0.677294 8.238717 0.623032 C 13.190104 0.441903 11.466329 0.655213 N 18.507363 9.318920 3.490443 -0.455653 N 18.263973 10.979661 1.971227 -0.428070 N 20.950994 11.745046 6.251605 -0.451592 N 20.168903 9.648181 6.049427 -0.480399 N 10.394360 12.342912 3.730167 -0.455691 N 10.150970 10.682172 5.249384 -0.428026 N 12.838001 9.916787 0.969006 -0.451583 N 12.055905 12.013652 1.171183 -0.480387 N 22.563863 10.950778 2.098309 -0.455627 N 22.320470 12.469995 3.759050 -0.428038 N 8.781499 8.189617 4.524435 -0.451596 N 7.999408 8.391794 2.427569 -0.480407 N 14.450860 10.711054 5.122301 -0.455652 N 14.207473 9.191838 3.461561 -0.428058 N 16.894496 13.472215 2.696176 -0.451585 N 16.112400 13.270039 4.793041 -0.480411 N 13.944609 5.122303 10.950778 -0.455653 N 14.187999 3.461562 12.469994 -0.428068 N 11.500978 2.696177 8.189616 -0.451591 N 12.283069 4.793042 8.391794 -0.480402 N 22.057612 2.098311 10.711054 -0.455696 N 22.301002 3.759051 9.191837 -0.428026 N 19.613971 4.524436 13.472215 -0.451583 N 20.396067 2.427571 13.270038 -0.480386 N 9.888109 3.490445 12.342912 -0.455654 N 10.131502 1.971228 10.682171 -0.428035 N 23.670473 6.251606 9.916786 -0.451600 N 24.452564 6.049429 12.013652 -0.480396 N 18.001112 3.730169 9.318920 -0.455679 N 18.244499 5.249385 10.979660 -0.428053 N 15.557476 0.969008 11.745045 -0.451584 N 16.339572 1.171184 9.648180 -0.480392 O 20.029364 7.116634 3.483223 -0.649152 O 21.325822 7.880575 1.861473 -0.657961 O 28.947161 9.796926 14.201497 -0.679852 O 27.488442 11.443081 14.037011 -0.654602 O 21.333932 7.252815 6.245106 -0.673518 O 23.253466 8.027154 7.003848 -0.731275 O 24.262720 10.742825 7.141184 -0.665780 O 23.399496 12.719828 6.608303 -0.631793 O 3.803371 0.103977 3.737388 -0.649175 O 13.212813 13.781258 5.359137 -0.657991 O 12.721165 11.864908 7.460335 -0.679836 O 11.262449 10.218753 7.624820 -0.654594 O 5.107944 -0.032204 0.975504 -0.673552 O 15.140467 13.634679 0.216763 -0.731275 O 16.149727 10.919007 0.079427 -0.665780 O 15.286505 8.942004 0.612308 -0.631783 O 15.972850 10.958000 14.337244 -0.649189 O 9.156319 12.579748 0.659964 -0.657970 O 16.777681 0.239725 2.576314 -0.679856 O 15.318962 0.404210 4.222469 -0.654613 O 9.164437 8.196115 0.032204 -0.673561 O 11.083973 7.437373 0.806542 -0.731270 O 12.093227 7.300038 3.522214 -0.665786 O 11.230002 7.832919 5.499217 -0.631799 O 15.972857 10.703834 7.324587 -0.649143 O 17.269317 9.082085 6.560647 -0.657995 O 16.777673 6.980887 4.644297 -0.679837 O 15.318957 6.816401 2.998142 -0.654603 O 17.277425 13.465718 7.188407 -0.673529 O 19.196961 14.224459 6.414068 -0.731279 O 20.206220 14.361795 3.698397 -0.665785 O 19.343000 13.828913 1.721394 -0.631782 O 12.422608 7.324589 10.957998 -0.649146 O 11.126150 6.560648 12.579748 -0.657952 O 3.504811 4.644297 0.239724 -0.679869 O 4.963530 2.998142 0.404210 -0.654595 O 11.118040 7.188408 8.196115 -0.673517 O 9.198506 6.414069 7.437373 -0.731273 O 8.189252 3.698398 7.300037 -0.665779 O 9.052476 1.721395 7.832918 -0.631798 O 28.648601 14.337246 10.703833 -0.649180 O 19.239159 0.659965 9.082084 -0.657972 O 19.730807 2.576315 6.980886 -0.679852 O 21.189523 4.222470 6.816401 -0.654598 O 19.231042 0.032206 13.465717 -0.673547 O 17.311505 0.806544 14.224458 -0.731276 O 16.302245 3.522216 14.361794 -0.665782 O 17.165467 5.499219 13.828913 -0.631795 O 16.479122 3.483223 0.103977 -0.649170 O 23.295653 1.861475 13.781257 -0.657964 O 15.674291 14.201498 11.864907 -0.679850 O 17.133010 14.037013 10.218752 -0.654609 O 15.174549 6.245106 -0.032204 -0.673539 O 21.367999 7.003850 13.634679 -0.731281 O 20.358745 7.141185 10.919007 -0.665790 O 21.221970 6.608304 8.942004 -0.631801 O 16.479115 3.737389 7.116634 -0.649179 O 15.182655 5.359138 7.880574 -0.657979 O 15.674299 7.460336 9.796924 -0.679831 O 17.133015 7.624822 11.443079 -0.654602 O 15.174547 0.975505 7.252814 -0.673551 O 13.255011 0.216764 8.027153 -0.731275 O 12.245752 0.079428 10.742824 -0.665784 O 13.108972 0.612310 12.719827 -0.631783 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 Sm 18.842917 7.690529 5.484776 2.011160 127.857598 0.30695609E+04 0.10496403E+06 16.530881 14.822599 2.548310 2.475970 0.999712 81.904013 195.702322 0.667326 0.268413 -1.331074 -0.016006 -0.105555 0.047349 0.116791 -0.038659 -0.061812 -0.046010 -0.225452 0.123726 -0.163301 0.044039 0.119262 17.745836 23.298937 1.566612 1.714345 13.732639 -1.764651 16.205933 0.000000 2 Sm 17.544999 12.805608 0.345723 2.005650 146.460867 0.35126470E+04 0.12403034E+06 18.185788 15.882289 2.639530 2.492749 0.999408 82.857710 200.109576 0.644154 0.269292 -1.332164 -0.000129 -0.004702 -0.091140 0.091262 0.051451 0.021193 0.038099 0.080281 0.146715 -0.094358 0.011467 0.082891 20.461237 19.118212 -0.098133 2.201922 25.242467 -5.489469 17.023033 -0.000003 3 Sm 10.729995 13.971304 1.735979 2.011213 127.830528 0.30687637E+04 0.10492952E+06 16.528140 14.820305 2.549000 2.476213 0.999715 81.899487 195.682108 0.667405 0.268400 -1.331096 -0.015975 0.105601 -0.047255 0.116790 0.038608 0.061738 -0.045997 -0.225397 0.123857 -0.163229 0.044004 0.119224 17.742743 23.293989 -1.566450 -1.713782 13.730344 -1.764254 16.203896 0.000000 4 Sm 9.431996 8.856224 6.874888 2.005649 146.463832 0.35127250E+04 0.12403380E+06 18.186086 15.882498 2.639563 2.492757 0.999408 82.857859 200.110636 0.644148 0.269293 -1.332163 -0.000131 0.004690 0.091133 0.091253 -0.051493 -0.021243 0.038118 0.080284 0.146781 -0.094397 0.011431 0.082967 20.461641 19.118673 0.097972 -2.201932 25.242970 -5.489642 17.023281 -0.000003 5 Sm 6.673501 8.956445 0.469773 2.011224 127.837403 0.30689577E+04 0.10493797E+06 16.528912 14.820932 2.548810 2.476145 0.999713 81.900474 195.687134 0.667380 0.268405 -1.331087 -0.015892 -0.047300 -0.105618 0.116812 0.061706 -0.038577 0.046018 -0.174614 0.276253 -0.163208 0.043950 0.119259 17.743629 23.295449 -1.714319 1.566188 16.204276 1.764719 13.731160 0.000000 6 Sm 21.601492 14.095499 5.584998 2.005654 146.455805 0.35124995E+04 0.12402379E+06 18.185318 15.881900 2.639544 2.492754 0.999408 82.857286 200.107267 0.644166 0.269290 -1.332167 -0.000128 0.091135 -0.004702 0.091256 -0.021232 0.051453 -0.038074 -0.033203 -0.193772 -0.094343 0.011437 0.082906 20.460682 19.117743 -2.201858 -0.098011 17.022600 5.489247 25.241702 -0.000003 7 Sm 14.786410 12.705387 6.750693 2.011181 127.845470 0.30692017E+04 0.10494852E+06 16.529642 14.821557 2.548353 2.475991 0.999712 81.902541 195.694841 0.667362 0.268407 -1.331084 -0.016009 0.047348 0.105554 0.116789 -0.061816 0.038626 0.046024 -0.174600 0.276283 -0.163292 0.044024 0.119268 17.744436 23.296836 1.714045 -1.566464 16.204736 1.764474 13.731735 0.000000 8 Sm 13.488503 7.566334 1.635613 2.005637 146.465836 0.35127933E+04 0.12403697E+06 18.186320 15.882720 2.639520 2.492743 0.999408 82.858557 200.113718 0.644138 0.269295 -1.332158 -0.000135 -0.091141 0.004699 0.091262 0.021197 -0.051490 -0.038082 -0.033219 -0.193792 -0.094382 0.011481 0.082901 20.461875 19.118805 2.201987 0.097980 17.023493 5.489712 25.243328 -0.000003 9 Sm 13.609055 6.750694 8.956445 2.011164 127.856156 0.30695197E+04 0.10496226E+06 16.530743 14.822486 2.548313 2.475972 0.999712 81.903816 195.701439 0.667330 0.268413 -1.331075 0.016005 0.105561 -0.047352 0.116796 -0.038659 -0.061814 -0.046012 -0.225458 0.123721 -0.163304 0.044038 0.119266 17.745678 23.298697 1.566614 1.714362 13.732528 -1.764638 16.205811 -0.000000 10 Sm 14.906973 1.635615 14.095498 2.005652 146.460531 0.35126357E+04 0.12402983E+06 18.185756 15.882257 2.639532 2.492750 0.999408 82.857654 200.109309 0.644155 0.269291 -1.332165 0.000131 0.004700 0.091140 0.091262 0.051448 0.021193 0.038101 0.080281 0.146713 -0.094357 0.011466 0.082890 20.461205 19.118183 -0.098123 2.201927 25.242439 -5.489468 17.022993 -0.000003 11 Sm 21.721977 0.469919 12.705242 2.011216 127.829641 0.30687394E+04 0.10492848E+06 16.528054 14.820239 2.549003 2.476215 0.999715 81.899364 195.681571 0.667408 0.268399 -1.331096 0.015974 -0.105605 0.047255 0.116793 0.038607 0.061738 -0.045997 -0.225402 0.123843 -0.163229 0.044001 0.119227 17.742644 23.293832 -1.566441 -1.713787 13.730277 -1.764251 16.203823 0.000000 12 Sm 23.019976 5.584999 7.566333 2.005647 146.464533 0.35127465E+04 0.12403476E+06 18.186152 15.882554 2.639563 2.492756 0.999408 82.857945 200.111056 0.644146 0.269293 -1.332162 0.000130 -0.004689 -0.091130 0.091250 -0.051494 -0.021244 0.038117 0.080284 0.146767 -0.094396 0.011430 0.082966 20.461715 19.118733 0.097961 -2.201940 25.243075 -5.489671 17.023336 -0.000003 13 Sm 25.778552 5.484633 13.971448 2.011206 127.840407 0.30690456E+04 0.10494177E+06 16.529187 14.821163 2.548902 2.476165 0.999714 81.900996 195.689354 0.667373 0.268406 -1.331086 0.015962 0.047263 0.105622 0.116810 0.061683 -0.038555 0.046028 -0.174695 0.276256 -0.163219 0.043941 0.119278 17.743929 23.295891 -1.714030 1.566472 16.204808 1.764629 13.731087 0.000000 14 Sm 10.850480 0.345724 8.856223 2.005653 146.455572 0.35124946E+04 0.12402357E+06 18.185293 15.881884 2.639543 2.492754 0.999408 82.857292 200.107219 0.644166 0.269290 -1.332167 0.000130 -0.091136 0.004702 0.091257 -0.021238 0.051449 -0.038077 -0.033211 -0.193775 -0.094342 0.011430 0.082912 20.460647 19.117693 -2.201840 -0.097942 17.022562 5.489234 25.241687 -0.000003 15 Sm 17.665480 1.735980 7.690528 2.011220 127.827232 0.30686642E+04 0.10492522E+06 16.527801 14.820012 2.549007 2.476217 0.999715 81.899091 195.680041 0.667416 0.268398 -1.331099 0.015970 -0.047249 -0.105601 0.116786 -0.061776 0.038608 0.046019 -0.174646 0.276165 -0.163261 0.044015 0.119246 17.742378 23.293547 1.713685 -1.566432 16.203537 1.764168 13.730050 0.000000 16 Sm 18.963469 6.874889 12.805608 2.005642 146.464821 0.35127607E+04 0.12403550E+06 18.186221 15.882631 2.639521 2.492745 0.999408 82.858342 200.112829 0.644141 0.269295 -1.332159 0.000138 0.091143 -0.004699 0.091264 0.021194 -0.051492 -0.038078 -0.033227 -0.193795 -0.094384 0.011485 0.082899 20.461769 19.118739 2.201942 0.097858 17.023396 5.489672 25.243172 -0.000003 17 H 17.191433 10.810699 3.656517 0.073866 1.007051 0.71519439E+01 0.69488952E+02 1.756131 1.635194 -1.245364 2.270472 0.993528 3.989476 11.770744 0.449644 1.401992 -0.680810 -0.038197 0.020722 0.025433 0.050351 -0.012664 -0.006364 0.000174 0.002967 0.010461 -0.015428 0.001906 0.013522 1.811929 2.127245 -0.322306 -0.484622 1.614689 0.228530 1.693854 0.000001 18 H 19.060666 11.297368 5.780821 0.077689 1.047373 0.71772048E+01 0.69458139E+02 1.776004 1.618480 -1.151174 2.322214 0.994709 3.816597 11.061680 0.462432 1.368644 -0.688251 -0.049487 0.016687 -0.005769 0.052542 -0.000965 0.002843 0.000760 0.014302 -0.044351 -0.015104 0.000234 0.014870 1.865851 2.529355 -0.440935 0.265212 1.618216 -0.070504 1.449981 0.000001 19 H 9.078433 10.851134 3.564093 0.073865 1.007059 0.71519994E+01 0.69489620E+02 1.756139 1.635199 -1.245389 2.270460 0.993527 3.989495 11.770808 0.449644 1.401990 -0.680811 -0.038200 -0.020721 -0.025434 0.050353 0.012654 0.006353 0.000174 0.002970 0.010458 -0.015414 0.001906 0.013507 1.811938 2.127258 0.322312 0.484628 1.614697 0.228533 1.693859 0.000001 20 H 10.947671 10.364465 1.439790 0.077695 1.047339 0.71769391E+01 0.69455051E+02 1.775982 1.618463 -1.151190 2.322212 0.994709 3.816541 11.061542 0.462428 1.368666 -0.688247 -0.049484 -0.016687 0.005764 0.052539 0.000951 -0.002859 0.000764 0.014306 -0.044347 -0.015106 0.000233 0.014872 1.865826 2.529314 0.440926 -0.265204 1.618198 -0.070501 1.449965 0.000001 21 H 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0.62948245E+03 0.15791127E+05 9.452222 7.823228 0.225456 2.081342 0.998092 30.032416 81.483281 0.669664 0.364602 -1.130993 0.112099 -0.047596 -0.037659 0.127475 -0.036374 -0.001379 -0.055965 0.073858 0.043395 -0.086893 0.025700 0.061193 10.338304 13.595668 1.633839 -4.487750 7.958719 -1.869095 9.460527 0.000001 196 O 17.133010 14.037013 10.218752 -0.654609 38.952040 0.60098569E+03 0.14890368E+05 9.155618 7.625298 0.237029 2.095557 0.997168 29.508164 79.351619 0.681372 0.362811 -1.133321 -0.065022 -0.023719 0.057099 0.089726 -0.062606 -0.002908 -0.015416 0.023905 0.165724 -0.092637 0.033629 0.059008 10.065992 8.616362 -1.346990 -3.883571 8.856191 3.611838 12.725422 -0.000003 197 O 15.174549 6.245106 -0.032204 -0.673539 43.847930 0.73174857E+03 0.19059538E+05 10.001387 8.508273 0.006582 2.008514 0.995679 30.770296 85.053728 0.633875 0.370981 -1.126160 -0.030204 0.000232 -0.014000 0.033292 0.034146 0.070353 -0.033813 -0.093497 -0.026623 -0.111904 0.045396 0.066508 10.951537 10.499250 -1.724173 2.138568 8.719567 2.055314 13.635795 -0.000001 198 O 21.367999 7.003850 13.634679 -0.731281 51.940684 0.82034690E+03 0.22012321E+05 11.219740 9.030748 -0.241541 1.910669 0.996283 32.163052 90.581638 0.612289 0.372804 -1.123464 0.062374 0.001190 -0.040518 0.074389 -0.004508 -0.031953 -0.010299 -0.040163 -0.226089 -0.086154 0.027474 0.058680 12.824730 17.317180 -2.177052 -2.794157 9.529367 3.847079 11.627642 -0.000001 199 O 20.358745 7.141185 10.919007 -0.665790 37.661857 0.57311155E+03 0.14026468E+05 8.866282 7.416518 0.318268 2.119767 0.997825 29.324168 78.270625 0.695352 0.359909 -1.136059 0.042806 0.008248 -0.095984 0.105420 0.016297 -0.033935 -0.001586 -0.085091 -0.056104 -0.061866 0.006002 0.055865 9.618754 12.955320 -0.853491 -4.708945 5.842226 0.839745 10.058716 -0.000003 200 O 21.221970 6.608304 8.942004 -0.631801 39.622907 0.66059786E+03 0.16735609E+05 9.271480 8.055638 0.127179 2.065575 0.996562 29.416068 79.625639 0.656308 0.368378 -1.130589 -0.051834 0.037337 0.042679 0.076827 0.050973 -0.028587 -0.001157 -0.153489 0.108102 -0.115001 0.038487 0.076513 9.976447 7.190164 -0.226800 -0.576996 6.721988 -1.128140 16.017189 0.000001 201 O 16.479115 3.737389 7.116634 -0.649179 35.888106 0.59518755E+03 0.14707100E+05 8.622356 7.590369 0.328890 2.128398 0.997156 29.348426 78.747549 0.682857 0.362997 -1.133477 -0.064466 0.086272 -0.032482 0.112489 0.002744 -0.045435 0.011895 -0.083129 -0.016100 -0.071264 0.023238 0.048026 8.956990 6.911011 -1.480194 -0.698002 10.381136 3.037227 9.578823 -0.000002 202 O 15.182655 5.359138 7.880574 -0.657979 40.037980 0.63484241E+03 0.15962504E+05 9.324252 7.898446 0.119205 2.057679 0.996647 29.695621 80.714413 0.661032 0.368509 -1.127762 0.066855 -0.073928 -0.051174 0.112044 0.011660 -0.050338 -0.027553 -0.017637 -0.094102 -0.069034 0.008624 0.060410 9.988140 14.302187 -3.779463 0.580776 8.508791 -0.753010 7.153444 0.000001 203 O 15.674299 7.460336 9.796924 -0.679831 40.941594 0.62946269E+03 0.15790495E+05 9.452062 7.823072 0.225527 2.081365 0.998093 30.032005 81.481606 0.669676 0.364599 -1.130996 0.112075 0.047610 0.037672 0.127463 0.036305 0.001342 -0.055967 0.073867 0.043377 -0.086855 0.025677 0.061179 10.338154 13.595430 -1.633773 4.487842 7.958511 -1.869005 9.460522 0.000001 204 O 17.133015 7.624822 11.443079 -0.654602 38.950004 0.60094508E+03 0.14889080E+05 9.155206 7.624955 0.237060 2.095574 0.997168 29.507663 79.349001 0.681400 0.362803 -1.133329 -0.065010 0.023716 -0.057098 0.089716 0.062555 0.002867 -0.015413 0.023895 0.165727 -0.092581 0.033564 0.059017 10.065550 8.615954 1.346942 3.883370 8.855779 3.611699 12.724918 -0.000003 205 O 15.174547 0.975505 7.252814 -0.673551 43.846642 0.73172573E+03 0.19058760E+05 10.001091 8.508056 0.006578 2.008511 0.995679 30.770242 85.052676 0.633893 0.370974 -1.126168 -0.030205 -0.000232 0.013984 0.033286 -0.034205 -0.070415 -0.033818 -0.093492 -0.026628 -0.111985 0.045472 0.066513 10.951192 10.498843 1.724100 -2.138413 8.719351 2.055291 13.635384 -0.000001 206 O 13.255011 0.216764 8.027153 -0.731275 51.940815 0.82034974E+03 0.22012430E+05 11.219799 9.030797 -0.241645 1.910638 0.996282 32.163023 90.581811 0.612284 0.372807 -1.123461 0.062369 -0.001190 0.040518 0.074385 0.004456 0.031900 -0.010301 -0.040168 -0.226087 -0.086121 0.027444 0.058677 12.824799 17.317240 2.177075 2.794239 9.529455 3.847127 11.627704 -0.000001 207 O 12.245752 0.079428 10.742824 -0.665784 37.660657 0.57308975E+03 0.14025791E+05 8.866070 7.416355 0.318359 2.119797 0.997826 29.323796 78.269042 0.695363 0.359906 -1.136061 0.042800 -0.008249 0.095989 0.105422 -0.016331 0.033892 -0.001594 -0.085094 -0.056104 -0.061829 0.005950 0.055880 9.618508 12.954957 0.853495 4.708803 5.842115 0.839740 10.058451 -0.000003 208 O 13.108972 0.612310 12.719827 -0.631783 39.623016 0.66060186E+03 0.16735782E+05 9.271647 8.055792 0.127220 2.065598 0.996561 29.415707 79.625550 0.656284 0.368390 -1.130577 -0.051842 -0.037337 -0.042673 0.076829 -0.051010 0.028539 -0.001161 -0.153485 0.108120 -0.115005 0.038480 0.076525 9.976616 7.190271 0.226805 0.576986 6.722125 -1.128143 16.017452 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000040 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= 98165 The rms potential error without charges in kcal/mol is= 7.76680 The rms potential error with partial charges in kcal/mol is= 1.47178 The RRMSE value at monopole order= 0.18950 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.45805 The RRMSE value at monopole order with cloud penetration is= 0.18773 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.61391 The RRMSE value at dipole order= 0.20780 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.60197 The RRMSE value at dipole order with cloud penetration= 0.20626 ****************************************************** 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.