54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.828200 0.000000 0.000000 }, { -2.276049 15.038133 0.000000 }, { 2.276049 7.519064 13.023407 }] Fe 5.834699 14.701653 7.662582 0.879751 Fe 3.558628 14.323294 9.483515 0.881740 Fe 1.282564 16.089447 8.900717 0.881318 Fe 0.993501 7.855544 5.360825 0.879880 Fe 3.269572 8.233903 3.539892 0.881874 Fe 5.545636 6.467750 4.122690 0.881194 H 5.716105 4.485122 6.934964 0.133313 H 1.163982 11.282358 5.671694 0.133336 H 3.440054 6.789717 0.416749 0.133760 H 1.112095 18.072075 6.088443 0.133312 H 5.664218 11.274839 7.351713 0.133336 H 3.388146 15.767480 12.606658 0.133760 C 3.985624 17.026173 7.949488 0.651067 C 4.777015 17.912220 7.138390 -0.165746 C -0.618629 17.502130 7.005291 0.286087 C 6.657031 4.085859 6.740915 -0.200544 C 1.709555 13.409502 7.326969 0.653389 C 2.500942 12.264047 6.965179 -0.166593 C 3.933498 12.353825 7.386876 0.286354 C 2.104907 11.313938 6.114490 -0.200238 C 6.261682 14.678720 10.770358 0.651012 C 7.053069 14.938127 11.943246 -0.166286 C 1.657426 15.258439 11.654647 0.286437 C 4.380981 7.157399 0.168002 -0.200555 C 2.842576 5.531024 5.073919 0.651065 C 2.051185 4.644977 5.885017 -0.165751 C 7.446829 5.055067 6.018116 0.286075 C 0.171169 18.471338 6.282492 -0.200541 C 5.118645 9.147695 5.696438 0.653389 C 4.327258 10.293150 6.058228 -0.166592 C 2.894702 10.203372 5.636531 0.286367 C 4.723293 11.243259 6.908917 -0.200240 C 0.566518 7.878477 2.253049 0.651010 C -0.224869 7.619070 1.080161 -0.166286 C 5.170774 7.298758 1.368760 0.286434 C 2.447219 15.399798 12.855405 -0.200553 O 4.434918 15.916358 8.319352 -0.577229 O 2.958663 17.601381 8.005488 -0.494898 O -0.049159 16.523147 7.513203 -0.512421 O 2.158850 14.284721 8.103164 -0.578691 O 0.682594 13.170396 6.800823 -0.495820 O 4.502970 13.283181 7.980744 -0.512784 O 6.710981 14.913315 9.624298 -0.577342 O 5.234720 14.342617 11.240503 -0.494764 O 2.226900 15.308065 10.552867 -0.513697 O 2.393282 6.640839 4.704055 -0.577268 O 3.869537 4.955816 5.017919 -0.494878 O 6.877359 6.034050 5.510204 -0.512425 O 4.669350 8.272476 4.920243 -0.578717 O 6.145606 9.386801 6.222584 -0.495817 O 2.325230 9.274016 5.042663 -0.512778 O 0.117219 7.643882 3.399109 -0.577368 O 1.593480 8.214580 1.782904 -0.494753 O 4.601300 7.249132 2.470540 -0.513686 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 Fe 5.834699 14.701653 7.662582 0.879751 152.756051 0.30235760E+04 0.10810418E+06 22.013146 17.076540 0.358251 1.909366 0.999619 53.203718 152.228148 0.473668 0.361668 -1.177143 -0.039773 -0.003774 -0.043086 0.058758 0.024270 0.115886 0.017416 -0.170930 0.045668 -0.167350 0.055474 0.111876 28.853949 33.313086 4.056459 0.717706 37.318922 2.291327 15.929839 3.796747 2 Fe 3.558628 14.323294 9.483515 0.881740 152.448955 0.30158166E+04 0.10775586E+06 21.984937 17.054770 0.358651 1.909969 0.999622 53.143896 151.999372 0.473971 0.361675 -1.177156 -0.040717 -0.034563 0.024421 0.058727 0.087529 -0.079212 0.018942 -0.107839 0.233036 -0.166981 0.054932 0.112048 28.816553 33.269640 -1.406681 -3.867388 19.266220 8.105092 33.913798 3.800414 3 Fe 1.282564 16.089447 8.900717 0.881318 152.565977 0.30188022E+04 0.10789015E+06 21.995799 17.063161 0.359771 1.910077 0.999628 53.167033 152.089293 0.473853 0.361673 -1.177148 -0.040367 0.038526 0.018239 0.058706 -0.112433 -0.036476 -0.036597 -0.138245 0.141155 -0.167081 0.055038 0.112043 28.831659 33.280904 -2.648268 3.154679 23.246146 -10.402204 29.967928 3.800872 4 Fe 0.993501 7.855544 5.360825 0.879880 152.744777 0.30233047E+04 0.10809199E+06 22.012132 17.075801 0.358253 1.909384 0.999619 53.201465 152.219656 0.473678 0.361669 -1.177143 0.039754 0.003777 0.043065 0.058730 0.024279 0.115851 0.017425 -0.170982 0.045634 -0.167337 0.055463 0.111874 28.852559 33.311363 4.056202 0.717759 37.317170 2.291270 15.929143 3.796844 5 Fe 3.269572 8.233903 3.539892 0.881874 152.437723 0.30155471E+04 0.10774380E+06 21.983977 17.054077 0.358633 1.909983 0.999622 53.141514 151.990749 0.473978 0.361678 -1.177154 0.040701 0.034551 -0.024412 0.058705 0.087453 -0.079228 0.018953 -0.107876 0.233048 -0.166947 0.054905 0.112042 28.815234 33.267974 -1.406584 -3.867067 19.265450 8.104725 33.912278 3.800511 6 Fe 5.545636 6.467750 4.122690 0.881194 152.572560 0.30189661E+04 0.10789757E+06 21.996459 17.063666 0.359711 1.910051 0.999628 53.168227 152.094282 0.473844 0.361674 -1.177145 0.040357 -0.038529 -0.018235 0.058700 -0.112418 -0.036420 -0.036594 -0.138280 0.141229 -0.167065 0.055023 0.112042 28.832520 33.281907 -2.648387 3.154667 23.246849 -10.402482 29.968804 3.800740 7 H 5.716105 4.485122 6.934964 0.133313 1.549333 0.12489168E+02 0.13590548E+03 2.156433 2.020666 -1.323392 2.240237 0.994068 3.789383 10.866772 0.459109 1.225990 -0.722614 -0.037948 0.020680 0.009271 0.044200 -0.011530 -0.008956 0.000356 0.001239 -0.030937 -0.015534 -0.002837 0.018371 2.244342 2.837779 -0.332534 -0.113448 2.154931 -0.232041 1.740315 0.000008 8 H 1.163982 11.282358 5.671694 0.133336 1.549107 0.12486098E+02 0.13585765E+03 2.155845 2.020117 -1.322243 2.240659 0.994063 3.788573 10.862286 0.459294 1.225625 -0.722700 -0.037791 -0.002446 -0.022730 0.044168 -0.002132 0.014456 0.006110 0.012728 0.002907 -0.015526 -0.002784 0.018310 2.243712 2.837024 0.068007 0.344665 2.044260 0.295402 1.849851 0.000008 9 H 3.440054 6.789717 0.416749 0.133760 1.550625 0.12502629E+02 0.13610368E+03 2.158772 2.022643 -1.330269 2.237732 0.994145 3.789995 10.874529 0.458532 1.227067 -0.722375 -0.037615 -0.018388 0.013257 0.043918 0.013609 -0.005450 -0.006503 0.012106 0.001041 -0.015518 -0.002885 0.018403 2.246924 2.841495 0.265041 -0.231740 1.644461 -0.063664 2.254817 0.000007 10 H 1.112095 18.072075 6.088443 0.133312 1.549363 0.12489471E+02 0.13590960E+03 2.156459 2.020689 -1.323417 2.240224 0.994067 3.789423 10.866918 0.459107 1.225988 -0.722614 0.037948 -0.020681 -0.009270 0.044200 -0.011530 -0.008955 0.000355 0.001240 -0.030939 -0.015534 -0.002837 0.018371 2.244370 2.837819 -0.332541 -0.113450 2.154958 -0.232046 1.740334 0.000008 11 H 5.664218 11.274839 7.351713 0.133336 1.549107 0.12486091E+02 0.13585756E+03 2.155845 2.020117 -1.322242 2.240660 0.994063 3.788570 10.862277 0.459294 1.225626 -0.722700 0.037791 0.002445 0.022729 0.044168 -0.002132 0.014456 0.006110 0.012728 0.002906 -0.015526 -0.002784 0.018311 2.243711 2.837023 0.068008 0.344666 2.044259 0.295402 1.849852 0.000008 12 H 3.388146 15.767480 12.606658 0.133760 1.550623 0.12502617E+02 0.13610360E+03 2.158777 2.022647 -1.330260 2.237737 0.994145 3.789990 10.874536 0.458529 1.227073 -0.722374 0.037615 0.018388 -0.013257 0.043918 0.013608 -0.005451 -0.006503 0.012108 0.001043 -0.015519 -0.002885 0.018404 2.246930 2.841502 0.265042 -0.231742 1.644464 -0.063664 2.254823 0.000006 13 C 3.985624 17.026173 7.949488 0.651067 23.025578 0.20723527E+03 0.41102132E+04 7.502521 5.151680 0.030172 2.087692 0.999562 21.111597 58.579422 0.643043 0.480248 -1.011456 -0.020664 -0.042978 0.046948 0.066919 0.010210 0.074051 0.056453 -0.048592 0.192545 -0.094758 -0.028253 0.123011 9.671244 9.587939 -0.525973 -1.213381 13.145974 -4.325498 6.279819 0.003934 14 C 4.777015 17.912220 7.138390 -0.165746 50.548145 0.49599323E+03 0.11973702E+05 11.652736 7.330410 0.049613 1.987591 0.999485 29.557539 84.306338 0.624513 0.406267 -1.077734 -0.039091 0.071328 -0.025227 0.085160 0.006229 -0.000008 -0.001533 0.054450 -0.020696 -0.024610 -0.006768 0.031378 16.716243 15.594539 1.297536 -2.724287 23.388708 -9.673105 11.165481 0.014777 15 C -0.618629 17.502130 7.005291 0.286087 37.557016 0.34437253E+03 0.76570573E+04 9.920795 6.349048 0.076834 2.040570 0.999407 25.343562 71.435594 0.627556 0.438955 -1.047652 0.052060 -0.081315 0.051128 0.109254 -0.012101 -0.006684 0.005700 -0.052465 -0.002842 -0.029434 -0.001490 0.030924 13.935861 12.634153 -1.503435 -0.284997 19.321093 -8.288399 9.852337 0.014319 16 C 6.657031 4.085859 6.740915 -0.200544 50.895176 0.50765588E+03 0.12425564E+05 11.842532 7.504662 -0.104548 1.916860 0.999423 31.495570 92.848510 0.601500 0.416029 -1.062828 -0.005368 -0.057454 0.017019 0.060161 -0.013754 0.006116 0.001592 0.040221 0.046858 -0.032407 0.010832 0.021575 16.988085 12.481458 0.599573 -1.868700 26.211779 -11.251792 12.271019 0.015536 17 C 1.709555 13.409502 7.326969 0.653389 22.964518 0.20664477E+03 0.40953902E+04 7.488614 5.143724 0.033455 2.089418 0.999623 21.078296 58.456026 0.643684 0.480134 -1.011563 -0.020984 0.061332 0.013650 0.066244 0.058903 -0.045802 -0.058903 -0.053549 0.177450 -0.094671 -0.027870 0.122541 9.651276 9.569659 -0.784428 1.061327 11.715589 5.122828 7.668579 0.003929 18 C 2.500942 12.264047 6.965179 -0.166593 50.564115 0.49620331E+03 0.11979769E+05 11.654404 7.331634 0.049282 1.987369 0.999460 29.563646 84.320981 0.624517 0.406231 -1.077782 -0.038731 -0.058004 -0.049652 0.085614 -0.002681 -0.005478 -0.006572 0.041010 -0.061893 -0.024476 -0.007017 0.031493 16.718662 15.596236 -3.007104 0.239117 22.601299 10.131633 11.958452 0.014791 19 C 3.933498 12.353825 7.386876 0.286354 37.542243 0.34422536E+03 0.76530413E+04 9.919186 6.348360 0.077037 2.040675 0.999399 25.337051 71.416034 0.627485 0.439047 -1.047587 0.051695 0.085685 0.045303 0.109848 0.000634 0.013608 0.009428 -0.026605 0.074570 -0.029259 -0.001886 0.031145 13.933394 12.631437 0.504762 1.444054 19.393994 8.243049 9.774751 0.014318 20 C 2.104907 11.313938 6.114490 -0.200238 50.861373 0.50736016E+03 0.12415739E+05 11.834484 7.500490 -0.102984 1.917322 0.999453 31.487657 92.796498 0.601944 0.415809 -1.063035 -0.005015 0.043127 0.041345 0.059955 0.012293 0.008627 -0.018948 0.009989 -0.046264 -0.031748 0.010219 0.021528 16.975147 12.473443 -1.916447 0.415288 25.478816 11.652420 12.973181 0.015515 21 C 6.261682 14.678720 10.770358 0.651012 23.022668 0.20721911E+03 0.41096141E+04 7.499857 5.150173 0.029289 2.087581 0.999591 21.111649 58.568335 0.643413 0.480004 -1.011634 -0.020420 -0.018960 -0.060439 0.066553 -0.069191 -0.027403 0.002816 -0.152383 -0.118114 -0.094341 -0.029241 0.123582 9.667198 9.584662 1.313315 0.149656 4.249109 -0.810576 15.167824 0.003934 22 C 7.053069 14.938127 11.943246 -0.166286 50.584065 0.49635229E+03 0.11984557E+05 11.658003 7.333111 0.049774 1.987445 0.999433 29.569957 84.349895 0.624391 0.406273 -1.077729 -0.038769 -0.014016 0.074842 0.085445 -0.003468 0.005128 0.007873 0.043119 -0.056190 -0.024675 -0.006938 0.031614 16.724594 15.602575 1.711437 2.483916 5.846482 -0.457719 28.724726 0.014780 23 C 1.657426 15.258439 11.654647 0.286437 37.527933 0.34408473E+03 0.76488656E+04 9.914849 6.345752 0.074507 2.040217 0.999407 25.333849 71.393956 0.627831 0.438866 -1.047731 0.051772 -0.003739 -0.096704 0.109755 0.011261 -0.007301 -0.014596 -0.036872 0.044094 -0.029201 -0.001385 0.030586 13.926604 12.627491 0.998193 -1.158018 5.038970 0.043926 24.113351 0.014315 24 C 4.380981 7.157399 0.168002 -0.200555 50.877728 0.50747480E+03 0.12419342E+05 11.836252 7.500712 -0.098797 1.918392 0.999461 31.493603 92.819371 0.602005 0.415740 -1.063071 -0.004699 0.014167 -0.058088 0.059975 0.000935 -0.015080 0.016885 0.006820 -0.053880 -0.031226 0.009644 0.021583 16.978670 12.476675 1.318569 1.451003 6.009089 -0.411464 32.450246 0.015520 25 C 2.842576 5.531024 5.073919 0.651065 23.025530 0.20723481E+03 0.41102018E+04 7.502514 5.151677 0.030167 2.087692 0.999563 21.111561 58.579311 0.643043 0.480248 -1.011456 0.020665 0.042979 -0.046948 0.066921 0.010213 0.074052 0.056450 -0.048591 0.192549 -0.094757 -0.028254 0.123012 9.671237 9.587925 -0.525962 -1.213382 13.145972 -4.325497 6.279815 0.003935 26 C 2.051185 4.644977 5.885017 -0.165751 50.548343 0.49599475E+03 0.11973750E+05 11.652777 7.330427 0.049609 1.987590 0.999485 29.557580 84.306546 0.624511 0.406268 -1.077733 0.039091 -0.071327 0.025229 0.085160 0.006230 -0.000007 -0.001531 0.054451 -0.020683 -0.024613 -0.006765 0.031377 16.716321 15.594534 1.297527 -2.724274 23.388891 -9.673186 11.165538 0.014777 27 C 7.446829 5.055067 6.018116 0.286075 37.556851 0.34437123E+03 0.76570167E+04 9.920749 6.349024 0.076871 2.040583 0.999407 25.343499 71.435231 0.627560 0.438953 -1.047653 -0.052060 0.081315 -0.051128 0.109254 -0.012103 -0.006682 0.005699 -0.052464 -0.002837 -0.029434 -0.001489 0.030923 13.935789 12.634084 -1.503436 -0.284988 19.320989 -8.288356 9.852293 0.014318 28 C 0.171169 18.471338 6.282492 -0.200541 50.895346 0.50765696E+03 0.12425602E+05 11.842567 7.504674 -0.104562 1.916856 0.999423 31.495637 92.848870 0.601498 0.416030 -1.062827 0.005368 0.057453 -0.017016 0.060160 -0.013755 0.006119 0.001592 0.040217 0.046856 -0.032406 0.010829 0.021577 16.988145 12.481502 0.599547 -1.868692 26.211883 -11.251830 12.271050 0.015534 29 C 5.118645 9.147695 5.696438 0.653389 22.964528 0.20664480E+03 0.40953943E+04 7.488634 5.143737 0.033429 2.089410 0.999623 21.078334 58.456304 0.643681 0.480136 -1.011561 0.020985 -0.061331 -0.013652 0.066244 0.058902 -0.045804 -0.058903 -0.053552 0.177444 -0.094671 -0.027870 0.122541 9.651302 9.569682 -0.784438 1.061322 11.715624 5.122844 7.668598 0.003930 30 C 4.327258 10.293150 6.058228 -0.166592 50.564267 0.49620411E+03 0.11979801E+05 11.654455 7.331658 0.049264 1.987364 0.999460 29.563656 84.321232 0.624513 0.406233 -1.077780 0.038733 0.058004 0.049649 0.085614 -0.002680 -0.005480 -0.006574 0.041009 -0.061887 -0.024477 -0.007015 0.031492 16.718744 15.596306 -3.007121 0.239113 22.601419 10.131691 11.958507 0.014794 31 C 2.894702 10.203372 5.636531 0.286367 37.542415 0.34422685E+03 0.76530897E+04 9.919245 6.348392 0.077000 2.040662 0.999399 25.337126 71.416531 0.627480 0.439050 -1.047584 -0.051695 -0.085683 -0.045306 0.109848 0.000633 0.013609 0.009426 -0.026603 0.074574 -0.029259 -0.001886 0.031145 13.933482 12.631526 0.504745 1.444054 19.394120 8.243099 9.774801 0.014313 32 C 4.723293 11.243259 6.908917 -0.200240 50.861228 0.50735862E+03 0.12415691E+05 11.834462 7.500478 -0.102970 1.917327 0.999453 31.487600 92.796268 0.601944 0.415809 -1.063035 0.005015 -0.043127 -0.041348 0.059956 0.012292 0.008626 -0.018949 0.009989 -0.046266 -0.031747 0.010220 0.021528 16.975113 12.473411 -1.916414 0.415301 25.478762 11.652402 12.973165 0.015511 33 C 0.566518 7.878477 2.253049 0.651010 23.022712 0.20721940E+03 0.41096231E+04 7.499878 5.150184 0.029263 2.087573 0.999591 21.111687 58.568558 0.643410 0.480006 -1.011632 0.020418 0.018963 0.060440 0.066554 -0.069193 -0.027402 0.002817 -0.152385 -0.118109 -0.094343 -0.029241 0.123583 9.667231 9.584682 1.313318 0.149655 4.249120 -0.810578 15.167890 0.003933 34 C -0.224869 7.619070 1.080161 -0.166286 50.584070 0.49635197E+03 0.11984550E+05 11.658015 7.333114 0.049772 1.987445 0.999433 29.569938 84.349884 0.624390 0.406273 -1.077728 0.038768 0.014022 -0.074842 0.085445 -0.003471 0.005128 0.007871 0.043114 -0.056199 -0.024675 -0.006938 0.031613 16.724626 15.602558 1.711434 2.483922 5.846489 -0.457721 28.724832 0.014783 35 C 5.170774 7.298758 1.368760 0.286434 37.527902 0.34408476E+03 0.76488650E+04 9.914837 6.345748 0.074518 2.040221 0.999407 25.333835 71.393858 0.627831 0.438866 -1.047732 -0.051773 0.003744 0.096705 0.109756 0.011262 -0.007300 -0.014600 -0.036873 0.044097 -0.029202 -0.001388 0.030590 13.926583 12.627465 0.998192 -1.157995 5.038964 0.043927 24.113322 0.014311 36 C 2.447219 15.399798 12.855405 -0.200553 50.877649 0.50747356E+03 0.12419305E+05 11.836242 7.500702 -0.098786 1.918396 0.999461 31.493557 92.819218 0.602006 0.415740 -1.063071 0.004697 -0.014160 0.058088 0.059973 0.000934 -0.015081 0.016885 0.006821 -0.053873 -0.031225 0.009641 0.021584 16.978666 12.476654 1.318566 1.450983 6.009086 -0.411467 32.450259 0.015516 37 O 4.434918 15.916358 8.319352 -0.577229 48.383986 0.61543463E+03 0.15349048E+05 10.537544 7.662822 -0.055460 2.014147 0.998750 28.604842 77.337996 0.686404 0.357789 -1.136547 -0.001446 0.048318 -0.010552 0.049478 0.004663 0.043002 0.032477 -0.048169 0.046152 -0.059590 -0.002142 0.061732 13.826889 11.399036 -2.056209 -0.274413 21.513314 -5.617165 8.568318 0.053710 38 O 2.958663 17.601381 8.005488 -0.494898 30.348420 0.40123254E+03 0.89653679E+04 7.653309 6.132489 0.529666 2.244846 0.997558 25.824702 65.454610 0.779876 0.351486 -1.144981 0.043466 0.041366 -0.049013 0.077477 -0.012997 0.053630 0.038242 -0.009669 0.030427 -0.071850 0.008792 0.063058 8.944013 13.466572 -0.660926 -1.660253 7.774928 -1.703497 5.590538 0.022588 39 O -0.049159 16.523147 7.513203 -0.512421 50.904837 0.55082618E+03 0.13389277E+05 10.964218 7.243358 -0.282117 1.950277 0.998158 27.918495 75.016583 0.705451 0.357188 -1.134711 -0.048276 0.096071 -0.037902 0.114003 -0.003336 0.004583 0.003424 -0.017227 0.064711 -0.020651 -0.001805 0.022456 15.688551 11.838329 -4.655604 3.624817 22.877191 -9.934588 12.350132 0.075596 40 O 2.158850 14.284721 8.103164 -0.578691 48.507535 0.61731020E+03 0.15408467E+05 10.556822 7.675847 -0.053077 2.014026 0.998670 28.645239 77.494205 0.685598 0.357915 -1.136379 -0.001877 -0.032980 -0.036784 0.049439 0.034494 -0.026068 -0.016128 -0.019451 0.133243 -0.059364 -0.002882 0.062246 13.854118 11.423777 0.790111 1.921499 16.699413 8.431427 13.439165 0.053636 41 O 0.682594 13.170396 6.800823 -0.495820 30.378155 0.40169998E+03 0.89785622E+04 7.658979 6.136578 0.525680 2.243500 0.997525 25.836240 65.497136 0.779505 0.351546 -1.144915 0.042626 -0.063181 -0.012053 0.077162 0.053045 -0.016250 -0.023243 0.014399 0.104954 -0.071490 0.008275 0.063216 8.951278 13.477495 -1.108654 1.403706 7.618271 1.799911 5.758068 0.022581 42 O 4.502970 13.283181 7.980744 -0.512784 50.900651 0.55083024E+03 0.13389262E+05 10.963047 7.243071 -0.285747 1.949198 0.998099 27.919440 75.016277 0.705518 0.357157 -1.134747 -0.047481 -0.080286 -0.064818 0.113585 0.005430 0.000561 -0.012374 -0.032142 0.019830 -0.020555 -0.002256 0.022811 15.686120 11.837500 5.464747 2.218415 23.579979 9.523929 11.640880 0.075678 43 O 6.710981 14.913315 9.624298 -0.577342 48.406018 0.61575049E+03 0.15359109E+05 10.541057 7.665200 -0.054640 2.014322 0.998758 28.610979 77.363591 0.686233 0.357827 -1.136501 -0.001725 -0.015722 0.047185 0.049766 -0.039908 -0.016721 -0.016624 -0.075713 -0.036638 -0.059258 -0.002929 0.062187 13.831644 11.403732 1.266480 -1.645155 6.942331 -2.798947 23.148869 0.053622 44 O 5.234720 14.342617 11.240503 -0.494764 30.360857 0.40141041E+03 0.89704971E+04 7.656005 6.134362 0.528394 2.244320 0.997481 25.829153 65.473937 0.779645 0.351545 -1.144912 0.043674 0.021852 0.060562 0.077799 -0.040071 -0.037984 -0.014545 -0.050521 -0.091433 -0.071712 0.008692 0.063019 8.947550 13.472521 1.768945 0.257960 4.662721 -0.094373 8.707407 0.022545 45 O 2.226900 15.308065 10.552867 -0.513697 51.004164 0.55198574E+03 0.13425262E+05 10.979727 7.252293 -0.285684 1.948876 0.998105 27.945873 75.125547 0.704786 0.357317 -1.134545 -0.048158 -0.015376 0.102136 0.113962 -0.002352 -0.004627 0.008464 -0.038585 -0.000258 -0.020313 -0.002545 0.022858 15.712992 11.856345 -0.812752 -5.852940 6.386317 0.409373 28.896314 0.075625 46 O 2.393282 6.640839 4.704055 -0.577268 48.385545 0.61545729E+03 0.15349772E+05 10.537820 7.663004 -0.055539 2.014117 0.998750 28.605294 77.339913 0.686390 0.357793 -1.136543 0.001451 -0.048320 0.010548 0.049479 0.004665 0.043005 0.032476 -0.048162 0.046133 -0.059590 -0.002142 0.061732 13.827287 11.399383 -2.056222 -0.274443 21.513949 -5.617340 8.568530 0.053710 47 O 3.869537 4.955816 5.017919 -0.494878 30.347473 0.40121801E+03 0.89649511E+04 7.653107 6.132343 0.529772 2.244885 0.997558 25.824404 65.453259 0.779893 0.351482 -1.144985 -0.043465 -0.041360 0.049013 0.077473 -0.012995 0.053626 0.038238 -0.009663 0.030426 -0.071843 0.008789 0.063054 8.943755 13.466157 -0.660942 -1.660182 7.774719 -1.703429 5.590390 0.022586 48 O 6.877359 6.034050 5.510204 -0.512425 50.904306 0.55081950E+03 0.13389078E+05 10.964171 7.243334 -0.282210 1.950254 0.998158 27.918297 75.016023 0.705449 0.357190 -1.134709 0.048272 -0.096074 0.037899 0.114003 -0.003340 0.004585 0.003421 -0.017224 0.064705 -0.020651 -0.001803 0.022454 15.688474 11.838267 -4.655577 3.624788 22.877085 -9.934534 12.350069 0.075598 49 O 4.669350 8.272476 4.920243 -0.578717 48.508539 0.61732427E+03 0.15408924E+05 10.557017 7.675973 -0.053119 2.014011 0.998670 28.645482 77.495435 0.685587 0.357919 -1.136374 0.001883 0.032976 0.036786 0.049438 0.034494 -0.026072 -0.016124 -0.019447 0.133227 -0.059363 -0.002881 0.062244 13.854395 11.424008 0.790102 1.921520 16.699751 8.431619 13.439426 0.053634 50 O 6.145606 9.386801 6.222584 -0.495817 30.378261 0.40170199E+03 0.89786158E+04 7.658978 6.136578 0.525754 2.243520 0.997525 25.836379 65.497459 0.779509 0.351544 -1.144917 -0.042628 0.063185 0.012050 0.077166 0.053046 -0.016249 -0.023242 0.014399 0.104951 -0.071492 0.008277 0.063215 8.951274 13.477490 -1.108640 1.403713 7.618263 1.799911 5.758070 0.022580 51 O 2.325230 9.274016 5.042663 -0.512778 50.901047 0.55083531E+03 0.13389416E+05 10.963112 7.243108 -0.285777 1.949188 0.998099 27.919552 75.016660 0.705516 0.357157 -1.134747 0.047484 0.080290 0.064817 0.113589 0.005432 0.000561 -0.012369 -0.032143 0.019822 -0.020555 -0.002252 0.022806 15.686225 11.837575 5.464790 2.218432 23.580165 9.523997 11.640936 0.075682 52 O 0.117219 7.643882 3.399109 -0.577368 48.406700 0.61575938E+03 0.15359405E+05 10.541207 7.665294 -0.054714 2.014299 0.998758 28.611131 77.364495 0.686222 0.357831 -1.136497 0.001726 0.015726 -0.047184 0.049766 -0.039912 -0.016722 -0.016626 -0.075709 -0.036639 -0.059259 -0.002929 0.062188 13.831864 11.403899 1.266488 -1.645157 6.942413 -2.798983 23.149280 0.053622 53 O 1.593480 8.214580 1.782904 -0.494753 30.360910 0.40141149E+03 0.89705232E+04 7.655988 6.134349 0.528482 2.244343 0.997482 25.829290 65.474196 0.779650 0.351543 -1.144915 -0.043678 -0.021851 -0.060562 0.077801 -0.040072 -0.037986 -0.014543 -0.050517 -0.091429 -0.071712 0.008693 0.063019 8.947528 13.472479 1.768940 0.257943 4.662712 -0.094376 8.707391 0.022544 54 O 4.601300 7.249132 2.470540 -0.513686 51.003426 0.55197726E+03 0.13425003E+05 10.979637 7.252246 -0.285769 1.948855 0.998104 27.945616 75.124688 0.704787 0.357318 -1.134545 0.048162 0.015375 -0.102136 0.113963 -0.002354 -0.004629 0.008458 -0.038584 -0.000237 -0.020316 -0.002536 0.022852 15.712847 11.856239 -0.812746 -5.852892 6.386269 0.409391 28.896031 0.075630 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.998665 The total net atomic charge of the unit cell is -0.000001 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= 182726 The rms potential error without charges in kcal/mol is= 2.07729 The rms potential error with partial charges in kcal/mol is= 0.46204 The RRMSE value at monopole order= 0.22242 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45720 The RRMSE value at monopole order with cloud penetration is= 0.22010 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40413 The RRMSE value at dipole order= 0.19454 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38992 The RRMSE value at dipole order with cloud penetration= 0.18771 ****************************************************** 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.