108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.914600 0.000000 0.000000 }, { 0.000000 11.408100 0.000000 }, { 0.000000 -0.302037 14.840927 }] Fe 9.137494 8.584678 1.985864 0.932583 Fe 8.803768 2.767218 10.254635 0.944095 Fe 4.180194 8.376453 5.434599 0.932631 Fe 3.846468 2.483776 12.006755 0.944118 Fe 0.777106 2.521385 12.855063 0.932541 Fe 1.110832 8.338845 4.586292 0.944142 Fe 5.734406 2.729610 9.406328 0.932482 Fe 6.068132 8.622287 2.834172 0.944127 Fe 0.000000 5.704050 0.000000 0.970839 Fe 4.957300 -0.151018 7.420464 0.970873 Fe 0.000000 0.000000 0.000000 0.987330 Fe 4.957300 5.553032 7.420464 0.987411 H 7.463711 9.542921 5.491143 0.033144 H 0.535388 5.295494 3.874966 0.036899 H 6.097479 6.267332 0.798442 0.034790 H 1.982920 11.074326 3.395604 0.033032 H 1.530814 7.624949 13.800578 0.030234 H 7.008631 0.012538 0.336889 0.036689 H 2.506411 7.418210 1.929321 0.033147 H 5.492688 0.257537 3.545497 0.036904 H 1.140179 10.693800 6.622022 0.034757 H 6.940220 5.886805 4.024859 0.033038 H 6.488114 9.034145 8.460812 0.030223 H 2.051331 5.540494 7.083574 0.036686 H 2.450889 1.563142 9.349784 0.033153 H 9.379212 5.810569 10.965961 0.036885 H 3.817121 4.838731 14.042485 0.034786 H 7.931680 0.031737 11.445323 0.033005 H 8.383786 3.481114 1.040349 0.030230 H 2.905969 -0.314575 14.504038 0.036694 H 7.408189 3.687853 12.911606 0.033147 H 4.421912 10.848526 11.295430 0.036909 H 8.774421 0.412263 8.218905 0.034752 H 2.974380 5.219258 10.816068 0.033049 H 3.426486 2.071918 6.380115 0.030222 H 7.863269 5.565569 7.757353 0.036657 C 8.214246 9.250746 4.942474 0.527665 C 0.278600 5.825108 3.076524 0.518299 C 7.039366 6.491679 0.817735 0.522915 C 1.348386 10.813436 2.722271 0.520091 C 0.968855 8.172619 14.340343 0.536599 C 7.167264 10.688270 0.907077 0.531836 C 3.256946 7.710385 2.477990 0.527696 C 5.235900 11.136023 4.343939 0.518299 C 2.082066 10.469453 6.602728 0.522941 C 6.305686 6.147695 4.698192 0.520157 C 5.926155 8.486476 7.921048 0.536665 C 2.209964 6.272862 6.513386 0.531826 C 1.700354 1.855317 9.898453 0.527641 C 9.636000 5.280955 11.764403 0.518322 C 2.875234 4.614384 14.023192 0.522912 C 8.566214 0.292627 12.118656 0.520057 C 8.945745 2.933444 0.500584 0.536608 C 2.747336 0.417793 13.933850 0.531859 C 6.657654 3.395678 12.362937 0.527706 C 4.678700 -0.029960 10.496988 0.518288 C 7.832534 0.636610 8.238199 0.522924 C 3.608914 4.958368 10.142735 0.520172 C 3.988445 2.619587 6.919879 0.536666 C 7.704636 4.833201 8.327541 0.531724 O 7.961622 9.099438 3.699843 -0.544660 O 9.309016 9.056348 5.492033 -0.488267 O 0.100435 7.078873 3.199110 -0.545955 O 0.139697 5.165766 2.042854 -0.497573 O 7.361591 7.433701 1.616622 -0.551003 O 7.827279 5.844915 0.107745 -0.498770 O 0.829158 9.663554 2.915797 -0.550602 O 1.136015 0.146228 1.761321 -0.487450 O 0.243503 7.828157 0.340302 -0.549069 O 1.042124 9.390847 14.224732 -0.492936 O 8.372384 10.267575 0.978165 -0.532109 O 6.190478 10.226516 1.510213 -0.479608 O 3.004322 7.861693 3.720620 -0.544676 O 4.351716 7.904784 1.928430 -0.488248 O 5.057735 9.882258 4.221353 -0.545972 O 5.096997 0.387266 5.377610 -0.497601 O 2.404290 9.527431 5.803841 -0.550996 O 2.869979 11.116217 7.312718 -0.498765 O 5.786458 7.297577 4.504667 -0.550614 O 6.093315 5.406804 5.659142 -0.487437 O 5.200803 9.132974 7.080161 -0.549095 O 5.999424 7.268248 8.036659 -0.492932 O 3.415084 6.693556 6.442298 -0.532135 O 1.233178 6.734616 5.910251 -0.479568 O 1.952978 2.006625 11.141084 -0.544672 O 0.605584 2.049715 9.348894 -0.488274 O 9.814165 4.027190 11.641817 -0.545918 O 9.774903 5.940297 12.798073 -0.497549 O 2.553009 3.672362 13.224305 -0.550987 O 2.087321 5.261148 14.733182 -0.498778 O 9.085442 1.442509 11.925130 -0.550633 O 8.778585 10.959835 13.079606 -0.487484 O 9.671097 3.277906 14.500625 -0.549048 O 8.872476 1.715216 0.616195 -0.492928 O 1.542216 0.838488 13.862762 -0.532080 O 3.724122 0.879547 13.330714 -0.479624 O 6.910278 3.244370 11.120307 -0.544647 O 5.562884 3.201279 12.912497 -0.488288 O 4.856865 1.223805 10.619574 -0.545950 O 4.817603 10.718797 9.463317 -0.497605 O 7.510309 1.578632 9.037086 -0.550948 O 7.044621 -0.010154 7.528209 -0.498777 O 4.128142 3.808486 10.336260 -0.550592 O 3.821285 5.699259 9.181785 -0.487433 O 4.713797 1.973089 7.760766 -0.549061 O 3.915176 3.837815 6.804268 -0.492952 O 6.499516 4.412507 8.398629 -0.532133 O 8.681422 4.371447 8.930676 -0.479669 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 9.137494 8.584678 1.985864 0.932583 91.794396 0.20176365E+04 0.66199809E+05 17.850540 15.664090 0.234330 1.876246 0.999162 53.079105 152.904240 0.409349 0.456036 -1.094071 -0.004529 -0.006675 0.009497 0.012461 -0.046020 -0.003565 0.068882 -0.039952 0.111974 -0.082487 -0.015467 0.097954 19.794702 21.444737 -0.746664 -0.536388 18.194812 -0.294018 19.744556 3.823783 2 Fe 8.803768 2.767218 10.254635 0.944095 109.553035 0.23160803E+04 0.78120022E+05 19.501974 16.432121 0.220859 1.880960 0.998432 52.329280 149.449751 0.415367 0.437185 -1.113299 0.005338 0.008316 -0.006458 0.011805 0.076603 -0.072230 -0.046177 0.076303 0.300120 -0.135605 -0.023780 0.159385 22.595801 27.533364 -0.412965 5.544413 17.575654 0.003901 22.678386 3.857018 3 Fe 4.180194 8.376453 5.434599 0.932631 91.789458 0.20175024E+04 0.66194628E+05 17.850331 15.663906 0.234242 1.876223 0.999163 53.077900 152.902282 0.409336 0.456055 -1.094054 -0.004509 0.006667 -0.009483 0.012439 0.045712 0.003410 0.069005 -0.039943 0.112798 -0.082434 -0.015576 0.098010 19.794469 21.444394 0.746723 0.536390 18.194609 -0.293949 19.744403 3.823672 4 Fe 3.846468 2.483776 12.006755 0.944118 109.563479 0.23163335E+04 0.78129708E+05 19.501930 16.432018 0.221010 1.881004 0.998431 52.332831 149.454813 0.415412 0.437131 -1.113347 0.005345 -0.008316 0.006484 0.011822 -0.076296 0.072221 -0.046428 0.076001 0.302132 -0.135602 -0.024138 0.159739 22.595792 27.533240 0.412808 -5.544418 17.575664 0.004151 22.678472 3.857419 5 Fe 0.777106 2.521385 12.855063 0.932541 91.785731 0.20174049E+04 0.66191083E+05 17.850417 15.663980 0.234050 1.876166 0.999163 53.077500 152.904143 0.409315 0.456081 -1.094031 0.004522 0.006655 -0.009507 0.012455 -0.045954 -0.003556 0.068851 -0.039845 0.111952 -0.082417 -0.015465 0.097881 19.794576 21.444697 -0.746546 -0.536386 18.194581 -0.293963 19.744450 3.823573 6 Fe 1.110832 8.338845 4.586292 0.944142 109.531522 0.23155338E+04 0.78098607E+05 19.501536 16.431815 0.220393 1.880845 0.998434 52.322845 149.438676 0.415301 0.437272 -1.113220 -0.005333 -0.008266 0.006481 0.011780 0.076360 -0.072280 -0.046639 0.075455 0.301070 -0.135361 -0.024327 0.159688 22.595253 27.532506 -0.412818 5.544295 17.575289 0.004104 22.677964 3.856826 7 Fe 5.734406 2.729610 9.406328 0.932482 91.789121 0.20174996E+04 0.66194882E+05 17.850713 15.664234 0.234155 1.876188 0.999164 53.078865 152.908268 0.409316 0.456075 -1.094036 0.004492 -0.006650 0.009465 0.012409 0.045508 0.003405 0.068930 -0.040074 0.113448 -0.082291 -0.015679 0.097971 19.794908 21.445027 0.746715 0.536307 18.194972 -0.293976 19.744725 3.823597 8 Fe 6.068132 8.622287 2.834172 0.944127 109.533388 0.23155747E+04 0.78100213E+05 19.501580 16.431815 0.220450 1.880858 0.998434 52.323840 149.440999 0.415307 0.437264 -1.113227 -0.005346 0.008303 -0.006481 0.011812 -0.076237 0.072441 -0.046516 0.075990 0.301450 -0.135433 -0.024389 0.159821 22.595334 27.532583 0.412800 -5.544324 17.575356 0.004141 22.678064 3.856866 9 Fe 0.000000 5.704050 0.000000 0.970839 101.643176 0.22037725E+04 0.73454293E+05 18.621059 16.061237 0.251441 1.897084 0.998257 51.578591 146.696384 0.418633 0.438958 -1.111563 0.000001 0.000006 -0.000000 0.000007 -0.019490 0.137609 -0.027231 0.049084 -0.089860 -0.137867 -0.015193 0.153060 21.069498 18.386705 -0.404202 -1.058461 24.707398 5.190995 20.114391 3.879848 10 Fe 4.957300 -0.151018 7.420464 0.970873 101.655304 0.22040929E+04 0.73466503E+05 18.621102 16.061278 0.251750 1.897172 0.998255 51.581750 146.699481 0.418683 0.438896 -1.111619 0.000003 -0.000004 -0.000002 0.000005 0.019217 -0.137926 -0.027696 0.049719 -0.090531 -0.138239 -0.015310 0.153549 21.069530 18.386523 0.404135 1.058347 24.707424 5.191071 20.114642 3.880303 11 Fe 0.000000 0.000000 0.000000 0.987330 113.916665 0.24211960E+04 0.82303436E+05 19.753590 16.636597 0.261496 1.899034 0.998549 51.397647 145.774046 0.420327 0.428677 -1.122497 -0.000004 -0.000001 -0.000003 0.000005 0.100323 -0.058657 0.008323 -0.074196 0.018436 -0.130909 0.019342 0.111567 22.785742 19.392147 0.567328 -1.096534 26.777977 -7.083461 22.187103 3.905855 12 Fe 4.957300 5.553032 7.420464 0.987411 113.921038 0.24213009E+04 0.82307116E+05 19.753180 16.636243 0.261675 1.899092 0.998548 51.398900 145.773198 0.420363 0.428640 -1.122532 0.000005 -0.000008 0.000002 0.000010 -0.100482 0.058704 0.008197 -0.073562 0.016508 -0.130706 0.018742 0.111964 22.785264 19.391877 -0.567443 1.096671 26.777281 -7.083270 22.186635 3.906257 13 H 7.463711 9.542921 5.491143 0.033144 1.303688 0.93802496E+01 0.96489494E+02 2.006126 1.808164 -1.340572 2.215114 0.992681 4.173409 12.232066 0.455563 1.307050 -0.700347 -0.051556 0.019148 0.037846 0.066761 -0.006007 -0.005074 -0.003216 0.007970 0.004085 -0.010338 0.002122 0.008216 2.129966 2.595712 -0.358440 -0.687947 1.665028 0.305123 2.129157 0.000986 14 H 0.535388 5.295494 3.874966 0.036899 1.483771 0.11362514E+02 0.11853854E+03 1.941098 1.810923 -0.885671 2.413009 0.998521 3.644132 9.630752 0.542456 1.082323 -0.759438 0.017371 -0.046202 0.048823 0.069427 -0.005761 0.002458 -0.007744 -0.016149 -0.007126 -0.008732 -0.006191 0.014923 1.979956 1.605480 -0.122871 0.321605 1.853908 -0.447073 2.480480 0.001901 15 H 6.097479 6.267332 0.798442 0.034790 1.437433 0.10660671E+02 0.11059291E+03 1.971336 1.805775 -0.979269 2.377722 0.997802 3.748278 10.216706 0.514741 1.147028 -0.740812 -0.061841 -0.014875 -0.002598 0.063658 0.008454 0.000826 0.002018 0.006167 -0.011855 -0.007444 -0.003754 0.011198 2.038660 2.907331 0.227265 0.020598 1.613946 0.149379 1.594703 0.001322 16 H 1.982920 11.074326 3.395604 0.033032 1.361911 0.10041336E+02 0.10290894E+03 1.928100 1.773651 -0.801206 2.464898 0.998960 3.677928 10.055815 0.508708 1.174832 -0.734329 0.044279 0.015365 0.041611 0.062675 0.005212 0.008190 0.002271 0.001475 -0.003894 -0.008652 -0.002388 0.011040 1.996990 2.110246 0.205099 0.706322 1.598460 0.155899 2.282263 0.001337 17 H 1.530814 7.624949 13.800578 0.030234 1.498745 0.11252205E+02 0.11824005E+03 2.022935 1.853795 -1.098723 2.324888 0.996973 3.779714 10.347101 0.508935 1.145294 -0.741569 0.040919 -0.032842 -0.039285 0.065546 -0.002725 -0.015423 0.002326 0.008973 0.006961 -0.012616 -0.006163 0.018778 2.098307 1.934283 -0.432566 -0.376518 2.384725 0.503475 1.975912 0.001275 18 H 7.008631 0.012538 0.336889 0.036689 1.372242 0.99207736E+01 0.10157934E+03 1.943273 1.766314 -1.011530 2.373394 0.997485 3.743725 10.301223 0.507253 1.179292 -0.732098 -0.017484 0.050616 -0.039519 0.066554 -0.009112 0.003763 -0.009777 -0.005369 -0.006209 -0.010621 -0.005579 0.016200 2.033047 1.662087 -0.056731 0.047362 2.352537 -0.755376 2.084517 0.001683 19 H 2.506411 7.418210 1.929321 0.033147 1.303755 0.93808340E+01 0.96497104E+02 2.006195 1.808219 -1.340674 2.215061 0.992680 4.173559 12.232647 0.455556 1.307049 -0.700346 -0.051557 -0.019144 -0.037846 0.066761 0.006008 0.005074 -0.003217 0.007967 0.004088 -0.010339 0.002124 0.008215 2.130043 2.595815 0.358460 0.687984 1.665080 0.305140 2.129235 0.000981 20 H 5.492688 0.257537 3.545497 0.036904 1.483660 0.11361430E+02 0.11852378E+03 1.940955 1.810800 -0.885630 2.413030 0.998521 3.643998 9.630094 0.542493 1.082279 -0.759450 0.017376 0.046202 -0.048821 0.069427 0.005758 -0.002459 -0.007744 -0.016153 -0.007126 -0.008731 -0.006192 0.014923 1.979806 1.605375 0.122857 -0.321567 1.853773 -0.447023 2.480271 0.001898 21 H 1.140179 10.693800 6.622022 0.034757 1.437313 0.10659618E+02 0.11058031E+03 1.971341 1.805777 -0.979133 2.377812 0.997804 3.748085 10.216421 0.514698 1.147143 -0.740787 -0.061851 0.014880 0.002599 0.063668 -0.008454 -0.000827 0.002020 0.006172 -0.011853 -0.007445 -0.003753 0.011198 2.038666 2.907349 -0.227269 -0.020600 1.613946 0.149379 1.594702 0.001340 22 H 6.940220 5.886805 4.024859 0.033038 1.361954 0.10041706E+02 0.10291357E+03 1.928126 1.773672 -0.801266 2.464867 0.998959 3.677986 10.055982 0.508710 1.174818 -0.734332 0.044282 -0.015367 -0.041607 0.062676 -0.005211 -0.008191 0.002274 0.001476 -0.003896 -0.008650 -0.002390 0.011040 1.997019 2.110278 -0.205104 -0.706339 1.598479 0.155903 2.282300 0.001334 23 H 6.488114 9.034145 8.460812 0.030223 1.498711 0.11251913E+02 0.11823700E+03 2.022975 1.853826 -1.098697 2.324914 0.996974 3.779666 10.347193 0.508904 1.145362 -0.741553 0.040922 0.032845 0.039287 0.065551 0.002724 0.015424 0.002327 0.008967 0.006958 -0.012618 -0.006159 0.018777 2.098351 1.934321 0.432582 0.376532 2.384781 0.503494 1.975952 0.001286 24 H 2.051331 5.540494 7.083574 0.036686 1.372255 0.99209085E+01 0.10158133E+03 1.943308 1.766343 -1.011455 2.373427 0.997486 3.743766 10.301457 0.507240 1.179315 -0.732093 -0.017486 -0.050617 0.039515 0.066552 0.009112 -0.003761 -0.009776 -0.005365 -0.006216 -0.010621 -0.005577 0.016198 2.033085 1.662117 0.056733 -0.047364 2.352581 -0.755396 2.084557 0.001692 25 H 2.450889 1.563142 9.349784 0.033153 1.303672 0.93801175E+01 0.96487884E+02 2.006117 1.808156 -1.340592 2.215107 0.992681 4.173390 12.232031 0.455561 1.307058 -0.700345 0.051555 -0.019149 -0.037846 0.066760 -0.006007 -0.005071 -0.003215 0.007976 0.004089 -0.010337 0.002122 0.008216 2.129957 2.595703 -0.358439 -0.687942 1.665022 0.305121 2.129146 0.000975 26 H 9.379212 5.810569 10.965961 0.036885 1.483705 0.11361885E+02 0.11853025E+03 1.941047 1.810878 -0.885675 2.413020 0.998521 3.644020 9.630366 0.542460 1.082329 -0.759438 -0.017379 0.046205 -0.048829 0.069435 -0.005760 0.002460 -0.007744 -0.016145 -0.007117 -0.008731 -0.006190 0.014921 1.979903 1.605442 -0.122867 0.321594 1.853860 -0.447059 2.480408 0.001892 27 H 3.817121 4.838731 14.042485 0.034786 1.437463 0.10660955E+02 0.11059661E+03 1.971366 1.805800 -0.979306 2.377704 0.997802 3.748324 10.216873 0.514738 1.147029 -0.740812 0.061842 0.014875 0.002598 0.063659 0.008452 0.000825 0.002017 0.006170 -0.011865 -0.007441 -0.003756 0.011197 2.038691 2.907381 0.227268 0.020597 1.613968 0.149383 1.594725 0.001314 28 H 7.931680 0.031737 11.445323 0.033005 1.361954 0.10041740E+02 0.10291443E+03 1.928172 1.773711 -0.801256 2.464876 0.998959 3.678010 10.056211 0.508687 1.174866 -0.734321 -0.044277 -0.015367 -0.041613 0.062676 0.005213 0.008191 0.002272 0.001477 -0.003891 -0.008651 -0.002390 0.011041 1.997068 2.110330 0.205110 0.706363 1.598515 0.155906 2.282357 0.001326 29 H 8.383786 3.481114 1.040349 0.030230 1.498805 0.11252765E+02 0.11824764E+03 2.023004 1.853852 -1.098768 2.324865 0.996973 3.779800 10.347474 0.508921 1.145308 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1.940910 1.810762 -0.885585 2.413052 0.998521 3.643956 9.629905 0.542503 1.082269 -0.759453 -0.017372 -0.046201 0.048823 0.069427 0.005759 -0.002459 -0.007743 -0.016153 -0.007117 -0.008733 -0.006189 0.014922 1.979759 1.605343 0.122852 -0.321555 1.853730 -0.447005 2.480204 0.001876 33 H 8.774421 0.412263 8.218905 0.034752 1.437295 0.10659465E+02 0.11057857E+03 1.971348 1.805782 -0.979048 2.377857 0.997805 3.748060 10.216419 0.514688 1.147167 -0.740781 0.061853 -0.014879 -0.002596 0.063670 -0.008452 -0.000825 0.002017 0.006174 -0.011858 -0.007443 -0.003755 0.011197 2.038673 2.907362 -0.227270 -0.020599 1.613951 0.149379 1.594707 0.001342 34 H 2.974380 5.219258 10.816068 0.033049 1.361999 0.10042118E+02 0.10291862E+03 1.928142 1.773687 -0.801312 2.464839 0.998959 3.678052 10.056131 0.508719 1.174789 -0.734338 -0.044281 0.015366 0.041607 0.062674 -0.005210 -0.008191 0.002275 0.001476 -0.003896 -0.008650 -0.002391 0.011042 1.997036 2.110297 -0.205106 -0.706346 1.598493 0.155904 2.282319 0.001320 35 H 3.426486 2.071918 6.380115 0.030222 1.498749 0.11252241E+02 0.11824095E+03 2.022977 1.853828 -1.098725 2.324892 0.996973 3.779716 10.347249 0.508916 1.145331 -0.741560 -0.040921 -0.032845 -0.039284 0.065548 0.002725 0.015423 0.002327 0.008967 0.006957 -0.012617 -0.006160 0.018777 2.098353 1.934324 0.432583 0.376533 2.384783 0.503495 1.975954 0.001293 36 H 7.863269 5.565569 7.757353 0.036657 1.372272 0.99210592E+01 0.10158344E+03 1.943343 1.766372 -1.011442 2.373428 0.997486 3.743814 10.301675 0.507229 1.179336 -0.732088 0.017486 0.050612 -0.039515 0.066549 0.009110 -0.003756 -0.009780 -0.005357 -0.006223 -0.010627 -0.005569 0.016197 2.033124 1.662147 0.056731 -0.047362 2.352628 -0.755417 2.084598 0.001691 37 C 8.214246 9.250746 4.942474 0.527665 20.117778 0.22422673E+03 0.45279041E+04 6.727803 5.236752 0.313198 2.166520 0.999684 22.249643 61.945863 0.661345 0.458636 -1.024928 0.048943 -0.016977 -0.052769 0.073948 0.041506 -0.024594 -0.032022 -0.177454 -0.159667 -0.083532 -0.048327 0.131859 7.495821 10.043309 -1.049113 0.426313 4.091055 0.911622 8.353099 -0.013681 38 C 0.278600 5.825108 3.076524 0.518299 20.076560 0.22096602E+03 0.44348942E+04 6.618883 5.157919 0.370445 2.179045 0.999862 22.265468 61.309450 0.675917 0.451497 -1.031474 -0.018331 0.044065 -0.050984 0.069836 0.016582 -0.040255 -0.024828 0.162430 -0.184872 -0.084100 -0.039505 0.123605 7.332642 4.199729 -0.054703 1.075212 8.978734 1.849015 8.819461 -0.009819 39 C 7.039366 6.491679 0.817735 0.522915 20.544298 0.21296517E+03 0.42308914E+04 6.694759 5.027218 0.498757 2.223419 0.999788 21.972018 59.998843 0.692795 0.445019 -1.036233 0.067384 0.036254 -0.001190 0.076527 -0.003846 0.026709 -0.100600 -0.070279 0.096105 -0.083263 -0.045853 0.129116 7.622891 8.240783 -0.693980 -1.306238 7.488916 3.675304 7.138974 -0.017472 40 C 1.348386 10.813436 2.722271 0.520091 19.465100 0.20969852E+03 0.41485482E+04 6.450910 4.988709 0.572673 2.251587 0.999709 21.794162 59.324048 0.695654 0.445054 -1.036557 -0.050840 -0.030505 -0.039808 0.071414 -0.057340 -0.065533 0.056400 0.095926 -0.080928 -0.087353 -0.045130 0.132483 7.195682 5.476694 0.788392 1.858648 7.882964 -2.634136 8.227387 -0.018362 41 C 0.968855 8.172619 14.340343 0.536599 20.102222 0.21342578E+03 0.42649335E+04 6.731176 5.125847 0.231353 2.137865 0.999782 22.218552 61.915184 0.663934 0.461653 -1.021329 -0.055186 0.027602 0.038209 0.072576 -0.002635 0.080864 0.006047 0.148533 0.081959 -0.088746 -0.037791 0.126537 7.618626 5.200962 0.185774 -1.565113 11.870174 -0.512447 5.784741 -0.012712 42 C 7.167264 10.688270 0.907077 0.531836 19.989494 0.21327731E+03 0.42531644E+04 6.677910 5.106473 0.240234 2.141423 0.999773 22.053070 61.012035 0.669900 0.458489 -1.025026 0.024418 -0.054240 0.034801 0.068916 0.003681 0.043374 0.094873 -0.087883 0.153183 -0.094335 -0.042875 0.137210 7.496098 9.421799 0.545932 -1.843637 6.686670 -2.761442 6.379826 0.000204 43 C 3.256946 7.710385 2.477990 0.527696 20.118005 0.22422912E+03 0.45279700E+04 6.727862 5.236782 0.313104 2.166486 0.999684 22.249896 61.946935 0.661342 0.458636 -1.024926 0.048938 0.016994 0.052771 0.073950 -0.041499 0.024598 -0.032025 -0.177452 -0.159667 -0.083534 -0.048323 0.131857 7.495897 10.043418 1.049135 -0.426292 4.091088 0.911639 8.353184 -0.013697 44 C 5.235900 11.136023 4.343939 0.518299 20.076490 0.22096521E+03 0.44348739E+04 6.618891 5.157935 0.370338 2.179014 0.999862 22.265342 61.309074 0.675911 0.451501 -1.031471 -0.018320 -0.044057 0.050992 0.069834 -0.016582 0.040258 -0.024828 0.162434 -0.184911 -0.084108 -0.039506 0.123614 7.332651 4.199736 0.054687 -1.075194 8.978783 1.849090 8.819434 -0.009802 45 C 2.082066 10.469453 6.602728 0.522941 20.542862 0.21294841E+03 0.42304703E+04 6.694453 5.027011 0.498907 2.223493 0.999788 21.970860 59.994826 0.692812 0.445017 -1.036236 0.067369 -0.036243 0.001190 0.076508 0.003849 -0.026709 -0.100595 -0.070312 0.096142 -0.083253 -0.045869 0.129122 7.622526 8.240441 0.693915 1.306153 7.488535 3.675074 7.138601 -0.017375 46 C 6.305686 6.147695 4.698192 0.520157 19.465027 0.20969729E+03 0.41485184E+04 6.450876 4.988682 0.572600 2.251563 0.999709 21.794164 59.324044 0.695658 0.445051 -1.036558 -0.050827 0.030512 0.039818 0.071413 0.057337 0.065532 0.056409 0.095921 -0.080969 -0.087365 -0.045122 0.132486 7.195643 5.476677 -0.788392 -1.858651 7.882890 -2.634101 8.227362 -0.018328 47 C 5.926155 8.486476 7.921048 0.536665 20.101521 0.21341692E+03 0.42647142E+04 6.731032 5.125741 0.231363 2.137884 0.999782 22.218036 61.913535 0.663941 0.461653 -1.021329 -0.055170 -0.027599 -0.038218 0.072567 0.002628 -0.080853 0.006042 0.148508 0.081955 -0.088731 -0.037788 0.126519 7.618459 5.200865 -0.185746 1.565087 11.869884 -0.512383 5.784627 -0.012676 48 C 2.209964 6.272862 6.513386 0.531826 19.989714 0.21328006E+03 0.42532369E+04 6.677963 5.106506 0.240287 2.141437 0.999773 22.053303 61.012980 0.669897 0.458489 -1.025025 0.024421 0.054238 -0.034800 0.068914 -0.003682 -0.043375 0.094868 -0.087886 0.153150 -0.094333 -0.042870 0.137203 7.496162 9.421883 -0.545934 1.843656 6.686717 -2.761467 6.379885 0.000206 49 C 1.700354 1.855317 9.898453 0.527641 20.117883 0.22422773E+03 0.45279333E+04 6.727834 5.236769 0.313177 2.166517 0.999684 22.249803 61.946550 0.661343 0.458637 -1.024926 -0.048954 0.016980 0.052764 0.073951 0.041498 -0.024593 -0.032019 -0.177429 -0.159615 -0.083522 -0.048314 0.131836 7.495863 10.043394 -1.049118 0.426339 4.091075 0.911622 8.353119 -0.013727 50 C 9.636000 5.280955 11.764403 0.518322 20.075814 0.22095679E+03 0.44346550E+04 6.618706 5.157802 0.370557 2.179095 0.999862 22.264760 61.306777 0.675928 0.451495 -1.031476 0.018320 -0.044067 0.050987 0.069837 0.016579 -0.040252 -0.024831 0.162446 -0.184902 -0.084110 -0.039505 0.123615 7.332435 4.199628 -0.054703 1.075182 8.978462 1.848949 8.819215 -0.009782 51 C 2.875234 4.614384 14.023192 0.522912 20.544603 0.21296816E+03 0.42309655E+04 6.694795 5.027232 0.498769 2.223417 0.999788 21.972285 59.999673 0.692798 0.445015 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0.42531287E+04 6.677875 5.106442 0.240257 2.141434 0.999773 22.053025 61.011788 0.669905 0.458486 -1.025027 -0.024408 0.054242 -0.034804 0.068914 0.003678 0.043379 0.094871 -0.087874 0.153141 -0.094336 -0.042866 0.137202 7.496061 9.421746 0.545929 -1.843624 6.686641 -2.761432 6.379796 0.000215 55 C 6.657654 3.395678 12.362937 0.527706 20.117559 0.22422275E+03 0.45278102E+04 6.727772 5.236715 0.313059 2.166483 0.999684 22.249569 61.945860 0.661345 0.458637 -1.024925 -0.048947 -0.016997 -0.052772 0.073957 -0.041490 0.024598 -0.032035 -0.177439 -0.159597 -0.083527 -0.048313 0.131840 7.495795 10.043290 1.049116 -0.426303 4.091039 0.911620 8.353055 -0.013704 56 C 4.678700 -0.029960 10.496988 0.518288 20.076700 0.22096795E+03 0.44349440E+04 6.618943 5.157975 0.370303 2.179000 0.999862 22.265496 61.309664 0.675907 0.451503 -1.031470 0.018333 0.044053 -0.050992 0.069835 -0.016582 0.040260 -0.024832 0.162435 -0.184890 -0.084108 -0.039505 0.123613 7.332711 4.199772 0.054674 -1.075199 8.978867 1.849150 8.819494 -0.009884 57 C 7.832534 0.636610 8.238199 0.522924 20.542608 0.21294505E+03 0.42303923E+04 6.694454 5.027011 0.498876 2.223492 0.999788 21.970588 59.994260 0.692803 0.445024 -1.036230 -0.067367 0.036250 -0.001195 0.076510 0.003850 -0.026702 -0.100604 -0.070319 0.096119 -0.083256 -0.045874 0.129129 7.622530 8.240453 0.693918 1.306155 7.488535 3.675074 7.138601 -0.017383 58 C 3.608914 4.958368 10.142735 0.520172 19.465386 0.20970153E+03 0.41486262E+04 6.450958 4.988740 0.572536 2.251538 0.999709 21.794459 59.325147 0.695652 0.445053 -1.036557 0.050836 -0.030510 -0.039826 0.071423 0.057335 0.065520 0.056420 0.095930 -0.080967 -0.087377 -0.045106 0.132483 7.195736 5.476745 -0.788397 -1.858677 7.882997 -2.634150 8.227467 -0.018359 59 C 3.988445 2.619587 6.919879 0.536666 20.101501 0.21341652E+03 0.42646995E+04 6.731004 5.125722 0.231396 2.137894 0.999782 22.217976 61.913091 0.663945 0.461651 -1.021331 0.055175 0.027605 0.038219 0.072574 0.002636 -0.080852 0.006050 0.148511 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9.351702 5.360325 -0.901024 -1.253157 9.315815 5.004517 13.378967 0.029125 101 O 7.510309 1.578632 9.037086 -0.550948 43.236029 0.64253952E+03 0.16159432E+05 9.812162 7.873119 0.046890 2.056511 0.996699 28.365402 76.404140 0.673217 0.361764 -1.136163 -0.001153 -0.045801 -0.050770 0.068386 0.005270 -0.027928 -0.000293 -0.094546 0.147537 -0.078252 0.022878 0.055374 11.255974 9.374881 -0.851775 0.444167 12.663335 6.215255 11.729705 0.047281 102 O 7.044621 -0.010154 7.528209 -0.498777 35.750994 0.49476825E+03 0.11629358E+05 8.581727 6.861402 0.430756 2.201713 0.998108 26.575117 68.684317 0.730293 0.356825 -1.142697 0.016605 0.045924 0.025838 0.055248 0.057815 0.042614 -0.027580 -0.049884 0.061340 -0.095425 0.042671 0.052754 9.783825 10.540738 3.524422 3.372529 9.576068 4.309469 9.234668 0.029900 103 O 4.128142 3.808486 10.336260 -0.550592 40.699863 0.66083550E+03 0.16749105E+05 9.416315 8.021142 -0.134257 1.997786 0.996334 28.491412 77.229813 0.661908 0.365099 -1.132715 -0.019975 0.059814 -0.025348 0.067965 0.001901 0.051010 -0.003101 -0.044900 -0.175694 -0.086552 0.034722 0.051830 10.298561 8.722641 -2.857857 -0.621248 13.799005 -2.981014 8.374037 0.048438 104 O 3.821285 5.699259 9.181785 -0.487433 32.098802 0.43488542E+03 0.98913418E+04 7.910906 6.361979 0.497530 2.220373 0.999148 26.158766 66.372989 0.771587 0.349012 -1.149745 0.008413 -0.036331 0.036087 0.051895 0.064478 0.038835 -0.045057 0.019936 0.083199 -0.105640 0.051371 0.054269 8.976889 5.744033 1.004835 -2.048583 8.924525 -5.073007 12.262109 0.029836 105 O 4.713797 1.973089 7.760766 -0.549061 40.854142 0.65868453E+03 0.16719703E+05 9.549472 8.051804 -0.263809 1.960254 0.995347 28.616427 78.217087 0.653755 0.369097 -1.127020 -0.021192 0.038983 -0.045693 0.063692 -0.029271 -0.012890 -0.045149 0.054776 0.059022 -0.073317 0.028274 0.045042 10.578023 8.365074 -1.822088 3.090687 12.590020 -0.949381 10.778974 0.054151 106 O 3.915176 3.837815 6.804268 -0.492952 35.129543 0.46324071E+03 0.10712519E+05 8.476046 6.607759 0.540029 2.240094 0.998716 26.280493 67.412738 0.749356 0.353454 -1.145201 0.014882 -0.049085 0.006701 0.051727 -0.011240 -0.075256 -0.010602 -0.038406 -0.089664 -0.095234 0.035839 0.059395 9.832498 5.677258 -0.085585 0.339667 18.156527 -1.508558 5.663709 0.030411 107 O 6.499516 4.412507 8.398629 -0.532133 39.419031 0.61569443E+03 0.15338382E+05 9.255478 7.735368 -0.234795 1.975613 0.995838 27.994773 75.344779 0.674627 0.364442 -1.132709 0.063870 0.014100 0.000138 0.065408 0.019284 -0.013842 0.060223 0.051907 0.001766 -0.079855 0.030900 0.048955 10.229627 13.963137 1.382524 0.963107 9.385383 -2.550823 7.340361 0.052595 108 O 8.681422 4.371447 8.930676 -0.479669 32.028030 0.44116097E+03 0.10066212E+05 7.914077 6.418671 0.530923 2.242592 0.998839 25.882505 65.694568 0.766501 0.350207 -1.149205 -0.049199 0.001077 -0.022219 0.053994 -0.070244 0.044559 0.035443 -0.006298 0.085005 -0.108078 0.048804 0.059273 8.903901 10.649721 -2.609266 3.937045 7.223819 -2.998684 8.838162 0.034965 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 47.999649 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= 35208 The rms potential error without charges in kcal/mol is= 2.95054 The rms potential error with partial charges in kcal/mol is= 0.82565 The RRMSE value at monopole order= 0.27983 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80770 The RRMSE value at monopole order with cloud penetration is= 0.27375 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74432 The RRMSE value at dipole order= 0.25227 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72291 The RRMSE value at dipole order with cloud penetration= 0.24501 ****************************************************** 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.