108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.127900 0.000000 0.000000 }, { 0.000000 11.649500 0.000000 }, { 0.000000 -0.433086 14.854488 }] Mn 9.273004 8.759892 1.948166 0.989863 Mn 1.015727 8.478931 4.680352 0.981422 Mn 4.209054 8.497815 5.479078 0.989881 Mn 6.079677 8.778776 2.746892 0.981422 Mn 0.854896 2.456522 12.906322 0.989833 Mn 9.112173 2.737483 10.174136 0.981411 Mn 5.918846 2.718599 9.375410 0.989721 Mn 4.048223 2.437638 12.107596 0.981328 Mn 0.000000 5.824750 0.000000 1.001939 Mn 5.063950 -0.216543 7.427244 1.001968 Mn 0.000000 0.000000 0.000000 1.006166 Mn 5.063950 5.608207 7.427244 1.006124 H 7.589848 9.906100 5.415946 0.024989 H 0.236993 5.459518 3.936439 0.030627 H 6.267145 6.435374 0.632801 0.031145 H 1.901007 11.263481 3.450698 0.023563 H 1.596157 7.739585 13.796848 0.023386 H 7.110799 11.576303 0.193108 0.029849 H 2.525898 7.351607 2.011298 0.024997 H 5.300943 0.148689 3.490805 0.030634 H 1.203195 10.822333 6.794443 0.031151 H 6.964957 5.994226 3.976546 0.023560 H 6.660107 9.085036 8.484884 0.023374 H 2.046849 5.681404 7.234136 0.029844 H 2.538052 1.310314 9.438542 0.024981 H 9.890907 5.756896 10.918049 0.030621 H 3.860755 4.781040 14.221687 0.031133 H 8.226893 -0.047067 11.403790 0.023560 H 8.531743 3.476829 1.057640 0.023371 H 3.017101 -0.359889 14.661380 0.029827 H 7.602002 3.864807 12.843190 0.024977 H 4.826957 11.067725 11.363683 0.030612 H 8.924705 0.394081 8.060045 0.031138 H 3.162943 5.222188 10.877942 0.023547 H 3.467793 2.131378 6.369604 0.023355 H 8.081051 5.535010 7.620352 0.029825 C 8.290699 9.539932 4.889355 0.537918 C 0.073934 5.954493 3.141724 0.526252 C 7.183719 6.662994 0.729058 0.528420 C 1.290294 10.979790 2.780315 0.534931 C 1.030007 8.232701 14.380481 0.547623 C 7.275883 10.844271 0.775701 0.541443 C 3.226749 7.717775 2.537889 0.537918 C 5.137884 11.303214 4.285520 0.526254 C 2.119769 10.594713 6.698186 0.528423 C 6.354244 6.277917 4.646929 0.534923 C 6.093957 8.591920 7.901251 0.547615 C 2.211933 6.413436 6.651543 0.541439 C 1.837201 1.676482 9.965133 0.537893 C 10.053966 5.261921 11.712764 0.526249 C 2.944181 4.553420 14.125430 0.528405 C 8.837606 0.236624 12.074173 0.534929 C 9.097893 2.983713 0.474007 0.547616 C 2.852017 0.372143 14.078787 0.541409 C 6.901151 3.498639 12.316599 0.537884 C 4.990016 -0.086800 10.568968 0.526242 C 8.008131 0.621701 8.156302 0.528405 C 3.773656 4.938497 10.207559 0.534906 C 4.033943 2.624494 6.953237 0.547606 C 7.915967 4.802978 8.202945 0.541409 O 8.028589 9.306984 3.673218 -0.554511 O 9.373169 9.334294 5.461550 -0.511327 O -0.005064 7.213571 3.257589 -0.557025 O 10.090123 5.317068 2.105624 -0.501467 O 7.467503 7.568633 1.575913 -0.551066 O 7.991723 6.053505 0.021390 -0.502854 O 0.769822 9.834727 2.933316 -0.557111 O 1.086116 0.108660 1.855028 -0.501811 O 0.291886 7.987756 0.314172 -0.561404 O 1.083179 9.443244 14.299079 -0.502578 O 8.483939 10.467729 0.888595 -0.549024 O 6.296819 10.358934 1.343737 -0.505117 O 2.964639 7.950723 3.754026 -0.554513 O 4.309219 7.923413 1.965694 -0.511321 O 5.058886 10.044136 4.169655 -0.557032 O 5.026173 0.291139 5.321620 -0.501471 O 2.403553 9.689074 5.851331 -0.551069 O 2.927773 11.204202 7.405854 -0.502853 O 5.833772 7.422980 4.493928 -0.557116 O 6.150066 5.499547 5.572216 -0.501813 O 5.355836 9.269951 7.113072 -0.561414 O 6.147129 7.381377 7.982653 -0.502577 O 3.419989 6.789978 6.538649 -0.549022 O 1.232869 6.898773 6.083507 -0.505117 O 2.099311 1.909430 11.181270 -0.554497 O 0.754731 1.882120 9.392938 -0.511361 O 0.005064 4.002843 11.596899 -0.557008 O 0.037777 5.899346 12.748864 -0.501484 O 2.660397 3.647781 13.278575 -0.551038 O 2.136177 5.595995 -0.021390 -0.502897 O 9.358078 1.381687 11.921172 -0.557093 O 9.041784 11.107754 12.999460 -0.501831 O 9.836014 3.228658 14.540316 -0.561383 O 9.044721 1.773170 0.555409 -0.502586 O 1.643961 0.748685 13.965893 -0.549021 O 3.831081 0.857480 13.510751 -0.505115 O 7.163261 3.265691 11.100462 -0.554502 O 5.818681 3.293001 12.888794 -0.511350 O 5.069014 1.172278 10.684833 -0.557003 O 5.101727 10.925275 9.532868 -0.501508 O 7.724347 1.527340 9.003157 -0.551036 O 7.200127 0.012212 7.448634 -0.502891 O 4.294128 3.793434 10.360560 -0.557085 O 3.977834 5.716867 9.282272 -0.501852 O 4.772064 1.946463 7.741416 -0.561386 O 3.980771 3.835037 6.871835 -0.502592 O 6.707911 4.426436 8.315839 -0.549003 O 8.895031 4.317641 8.770981 -0.505120 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 Mn 9.273004 8.759892 1.948166 0.989863 103.386422 0.24309882E+04 0.83525185E+05 19.289078 17.163498 0.151749 1.836163 0.999667 54.571201 160.609139 0.392294 0.454423 -1.095581 -0.004952 0.000310 0.006373 0.008076 0.003954 0.008755 0.001590 0.015647 0.019950 -0.012108 -0.002848 0.014955 21.250380 23.123810 -0.555657 -0.587515 19.642270 -0.334567 20.985061 4.701572 2 Mn 1.015727 8.478931 4.680352 0.981422 135.136359 0.30445022E+04 0.10968682E+06 22.079981 18.623575 0.174252 1.845315 0.999405 54.323629 159.069631 0.397949 0.427210 -1.122481 -0.008752 -0.006173 0.011561 0.015759 0.030407 -0.020446 0.004081 0.017476 0.076933 -0.047886 0.009487 0.038399 25.570411 31.530633 -0.966394 7.207570 19.733493 -0.147239 25.447108 4.688212 3 Mn 4.209054 8.497815 5.479078 0.989881 103.389165 0.24310671E+04 0.83528364E+05 19.289165 17.163571 0.151835 1.836183 0.999667 54.571961 160.610485 0.392301 0.454412 -1.095590 -0.004952 -0.000310 -0.006369 0.008074 -0.003958 -0.008755 0.001586 0.015654 0.019949 -0.012112 -0.002844 0.014957 21.250476 23.123956 0.555657 0.587512 19.642302 -0.334576 20.985171 4.701615 4 Mn 6.079677 8.778776 2.746892 0.981422 135.136514 0.30445078E+04 0.10968704E+06 22.079970 18.623571 0.174254 1.845315 0.999405 54.323592 159.069428 0.397949 0.427209 -1.122482 -0.008739 0.006178 -0.011571 0.015762 -0.030412 0.020448 0.004076 0.017475 0.076923 -0.047889 0.009486 0.038403 25.570393 31.530541 0.966398 -7.207600 19.733482 -0.147258 25.447156 4.688216 5 Mn 0.854896 2.456522 12.906322 0.989833 103.383616 0.24309105E+04 0.83522085E+05 19.289024 17.163460 0.151647 1.836141 0.999667 54.570213 160.607285 0.392285 0.454435 -1.095570 0.004957 -0.000312 -0.006381 0.008086 0.003938 0.008748 0.001584 0.015667 0.019928 -0.012105 -0.002842 0.014947 21.250317 23.123818 -0.555630 -0.587473 19.642219 -0.334585 20.984915 4.701372 6 Mn 9.112173 2.737483 10.174136 0.981411 135.134515 0.30444469E+04 0.10968453E+06 22.080004 18.623577 0.174225 1.845307 0.999405 54.323680 159.070503 0.397942 0.427218 -1.122474 0.008750 0.006175 -0.011560 0.015758 0.030403 -0.020420 0.004065 0.017507 0.076915 -0.047871 0.009488 0.038383 25.570457 31.530769 -0.966503 7.207446 19.733595 -0.147287 25.447007 4.688212 7 Mn 5.918846 2.718599 9.375410 0.989721 103.388170 0.24310506E+04 0.83528233E+05 19.289632 17.163985 0.151654 1.836123 0.999667 54.572795 160.616997 0.392277 0.454437 -1.095567 0.004952 0.000313 0.006383 0.008085 -0.003943 -0.008747 0.001584 0.015669 0.019953 -0.012112 -0.002838 0.014950 21.250997 23.124580 0.555611 0.587504 19.642790 -0.334583 20.985620 4.701469 8 Mn 4.048223 2.437638 12.107596 0.981328 135.136428 0.30445060E+04 0.10968753E+06 22.080537 18.624017 0.174146 1.845276 0.999405 54.324672 159.075684 0.397928 0.427229 -1.122462 0.008742 -0.006178 0.011566 0.015760 -0.030399 0.020420 0.004066 0.017508 0.076904 -0.047867 0.009487 0.038380 25.571088 31.531560 0.966551 -7.207732 19.734031 -0.147319 25.447674 4.688275 9 Mn 0.000000 5.824750 0.000000 1.001939 119.601101 0.27190440E+04 0.95563473E+05 20.730313 17.859921 0.158558 1.844207 0.999442 53.889347 157.638021 0.396147 0.439920 -1.110409 0.000010 -0.000006 -0.000014 0.000018 0.022564 0.043977 -0.029744 -0.016983 -0.045272 -0.068922 0.031626 0.037296 23.502609 20.271506 -0.805305 -1.669454 27.941298 6.183931 22.295023 4.685584 10 Mn 5.063950 -0.216543 7.427244 1.001968 119.601048 0.27190457E+04 0.95563400E+05 20.730180 17.859827 0.158590 1.844219 0.999442 53.888974 157.636017 0.396152 0.439915 -1.110414 0.000010 0.000006 0.000018 0.000022 -0.022572 -0.043987 -0.029751 -0.016987 -0.045301 -0.068940 0.031639 0.037301 23.502444 20.271315 0.805285 1.669418 27.941142 6.183953 22.294875 4.685563 11 Mn 0.000000 0.000000 0.000000 1.006166 135.773050 0.30709790E+04 0.11076940E+06 22.074288 18.673325 0.165389 1.846259 0.999552 53.768240 157.019911 0.398809 0.425792 -1.124541 -0.000001 0.000010 -0.000012 0.000016 0.019129 -0.019103 0.058001 0.054516 -0.011792 -0.080214 0.035233 0.044982 25.420676 21.633268 0.861748 -0.990024 30.573780 -8.402825 24.054979 4.689111 12 Mn 5.063950 5.608207 7.427244 1.006124 135.774974 0.30710433E+04 0.11077236E+06 22.074539 18.673556 0.165369 1.846249 0.999552 53.768788 157.022245 0.398806 0.425794 -1.124539 -0.000005 -0.000013 0.000015 0.000020 -0.019131 0.019110 0.058009 0.054530 -0.011805 -0.080228 0.035241 0.044988 25.420953 21.633434 -0.861820 0.990051 30.574116 -8.403045 24.055309 4.689092 13 H 7.589848 9.906100 5.415946 0.024989 1.314066 0.94127371E+01 0.96771378E+02 2.004978 1.803648 -1.239138 2.260091 0.994110 4.138880 12.072071 0.459681 1.296041 -0.702816 -0.045865 0.024823 0.035639 0.063166 -0.006014 -0.004895 -0.003492 0.003978 -0.001810 -0.009695 0.002384 0.007311 2.125345 2.505604 -0.433838 -0.649966 1.739808 0.381599 2.130622 0.001415 14 H 0.236993 5.459518 3.936439 0.030627 1.394760 0.10407321E+02 0.10643997E+03 1.879588 1.747810 -0.866938 2.434052 0.998938 3.547728 9.347471 0.544076 1.100730 -0.754652 0.011358 -0.038438 0.049048 0.063341 -0.003905 -0.000003 -0.007715 -0.013751 -0.004407 -0.008278 -0.004361 0.012640 1.919095 1.516809 -0.068907 0.207710 1.795689 -0.458392 2.444786 0.002413 15 H 6.267145 6.435374 0.632801 0.031145 1.372492 0.10026293E+02 0.10256463E+03 1.920460 1.758220 -0.942781 2.399788 0.998158 3.700986 10.060827 0.517859 1.156211 -0.738358 -0.058002 -0.017110 -0.011339 0.061527 0.007026 0.003380 0.000263 0.003330 -0.005850 -0.007029 -0.001910 0.008939 1.986982 2.807514 0.252483 0.111557 1.581199 0.161581 1.572234 0.002481 16 H 1.901007 11.263481 3.450698 0.023563 1.378538 0.10154017E+02 0.10432630E+03 1.940920 1.781439 -0.793163 2.465210 0.999012 3.704299 10.131744 0.508645 1.172021 -0.734967 0.041646 0.023084 0.039369 0.061783 0.005236 0.005550 0.005563 0.000231 -0.006583 -0.006873 -0.004138 0.011011 2.011426 2.109643 0.221674 0.709357 1.616850 0.174220 2.307786 0.002537 17 H 1.596157 7.739585 13.796848 0.023386 1.539312 0.11637330E+02 0.12309928E+03 2.049161 1.878694 -1.077257 2.335671 0.996806 3.778427 10.317265 0.509113 1.137339 -0.744195 0.040793 -0.026139 -0.044362 0.065691 -0.001864 -0.014966 -0.000008 0.008655 0.006813 -0.012486 -0.005296 0.017782 2.118846 1.983070 -0.415991 -0.433326 2.305748 0.514563 2.067721 0.002242 18 H 7.110799 11.576303 0.193108 0.029849 1.448543 0.10618983E+02 0.11063480E+03 2.017087 1.828915 -1.107407 2.325914 0.996012 3.847779 10.693189 0.497694 1.181232 -0.731520 -0.016807 0.049213 -0.038966 0.064983 -0.007347 0.003169 -0.009474 -0.004556 -0.006024 -0.009855 -0.004515 0.014370 2.111745 1.726218 -0.083924 0.076461 2.433041 -0.799838 2.175976 0.002276 19 H 2.525898 7.351607 2.011298 0.024997 1.313989 0.94120811E+01 0.96762996E+02 2.004910 1.803593 -1.239124 2.260109 0.994111 4.138739 12.071577 0.459684 1.296053 -0.702814 -0.045867 -0.024823 -0.035642 0.063170 0.006014 0.004895 -0.003492 0.003978 -0.001807 -0.009695 0.002385 0.007310 2.125268 2.505507 0.433815 0.649931 1.739753 0.381578 2.130545 0.001417 20 H 5.300943 0.148689 3.490805 0.030634 1.394654 0.10406350E+02 0.10642762E+03 1.879506 1.747740 -0.866853 2.434106 0.998939 3.547564 9.346951 0.544081 1.100745 -0.754650 0.011358 0.038441 -0.049051 0.063347 0.003905 0.000004 -0.007717 -0.013754 -0.004410 -0.008281 -0.004362 0.012643 1.919009 1.516751 0.068902 -0.207695 1.795611 -0.458363 2.444664 0.002417 21 H 1.203195 10.822333 6.794443 0.031151 1.372437 0.10025805E+02 0.10255846E+03 1.920418 1.758185 -0.942740 2.399816 0.998159 3.700893 10.060536 0.517860 1.156222 -0.738356 -0.058004 0.017112 0.011339 0.061529 -0.007027 -0.003380 0.000263 0.003329 -0.005845 -0.007031 -0.001908 0.008939 1.986937 2.807442 -0.252475 -0.111554 1.581167 0.161575 1.572203 0.002473 22 H 6.964957 5.994226 3.976546 0.023560 1.378478 0.10153492E+02 0.10431978E+03 1.940891 1.781415 -0.793154 2.465227 0.999012 3.704201 10.131491 0.508638 1.172050 -0.734961 0.041649 -0.023086 -0.039373 0.061789 -0.005237 -0.005551 0.005565 0.000230 -0.006586 -0.006875 -0.004138 0.011013 2.011395 2.109611 -0.221670 -0.709341 1.616827 0.174218 2.307748 0.002538 23 H 6.660107 9.085036 8.484884 0.023374 1.539258 0.11636830E+02 0.12309277E+03 2.049129 1.878668 -1.077210 2.335701 0.996807 3.778340 10.317002 0.509110 1.137356 -0.744192 0.040795 0.026138 0.044365 0.065694 0.001864 0.014968 -0.000009 0.008658 0.006817 -0.012487 -0.005298 0.017784 2.118812 1.983041 0.415982 0.433317 2.305706 0.514552 2.067691 0.002238 24 H 2.046849 5.681404 7.234136 0.029844 1.448486 0.10618469E+02 0.11062815E+03 2.017046 1.828880 -1.107355 2.325945 0.996013 3.847685 10.692882 0.497694 1.181245 -0.731518 -0.016810 -0.049214 0.038967 0.064985 0.007349 -0.003170 -0.009475 -0.004555 -0.006026 -0.009856 -0.004516 0.014372 2.111699 1.726183 0.083922 -0.076459 2.432985 -0.799814 2.175930 0.002271 25 H 2.538052 1.310314 9.438542 0.024981 1.314100 0.94130308E+01 0.96775074E+02 2.005004 1.803669 -1.239111 2.260096 0.994110 4.138944 12.072268 0.459681 1.296031 -0.702818 0.045866 -0.024819 -0.035635 0.063163 -0.006014 -0.004896 -0.003489 0.003975 -0.001812 -0.009693 0.002382 0.007311 2.125374 2.505645 -0.433847 -0.649976 1.739828 0.381604 2.130647 0.001418 26 H 9.890907 5.756896 10.918049 0.030621 1.394885 0.10408479E+02 0.10645479E+03 1.879692 1.747901 -0.867055 2.433987 0.998937 3.547916 9.348103 0.544065 1.100722 -0.754654 -0.011359 0.038430 -0.049047 0.063336 -0.003905 -0.000002 -0.007713 -0.013744 -0.004402 -0.008276 -0.004360 0.012636 1.919203 1.516884 -0.068912 0.207728 1.795788 -0.458426 2.444937 0.002418 27 H 3.860755 4.781040 14.221687 0.031133 1.372610 0.10027349E+02 0.10257812E+03 1.920559 1.758304 -0.942895 2.399721 0.998157 3.701186 10.061499 0.517851 1.156200 -0.738360 0.057999 0.017104 0.011330 0.061521 0.007025 0.003377 0.000263 0.003330 -0.005851 -0.007027 -0.001910 0.008937 1.987088 2.807680 0.252498 0.111562 1.581274 0.161595 1.572309 0.002481 28 H 8.226893 -0.047067 11.403790 0.023560 1.378602 0.10154607E+02 0.10433399E+03 1.940984 1.781494 -0.793245 2.465168 0.999011 3.704409 10.132159 0.508635 1.172025 -0.734966 -0.041647 -0.023076 -0.039370 0.061782 0.005233 0.005551 0.005562 0.000236 -0.006577 -0.006872 -0.004136 0.011008 2.011495 2.109717 0.221684 0.709391 1.616899 0.174227 2.307867 0.002543 29 H 8.531743 3.476829 1.057640 0.023371 1.539488 0.11638942E+02 0.12312044E+03 2.049293 1.878805 -1.077310 2.335625 0.996805 3.778682 10.318093 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0.10408138E+02 0.10645063E+03 1.879683 1.747893 -0.867032 2.434009 0.998937 3.547842 9.347933 0.544055 1.100748 -0.754648 -0.011360 -0.038431 0.049050 0.063340 0.003905 0.000003 -0.007714 -0.013746 -0.004403 -0.008277 -0.004360 0.012637 1.919194 1.516877 0.068912 -0.207727 1.795779 -0.458425 2.444926 0.002429 33 H 8.924705 0.394081 8.060045 0.031138 1.372568 0.10026979E+02 0.10257343E+03 1.920526 1.758277 -0.942865 2.399742 0.998158 3.701114 10.061270 0.517852 1.156207 -0.738358 0.058001 -0.017106 -0.011331 0.061523 -0.007026 -0.003378 0.000262 0.003330 -0.005849 -0.007029 -0.001909 0.008938 1.987052 2.807623 -0.252492 -0.111560 1.581249 0.161591 1.572285 0.002474 34 H 3.162943 5.222188 10.877942 0.023547 1.378581 0.10154426E+02 0.10433193E+03 1.940994 1.781502 -0.793255 2.465173 0.999011 3.704374 10.132140 0.508622 1.172057 -0.734959 -0.041648 0.023077 0.039374 0.061785 -0.005233 -0.005552 0.005563 0.000236 -0.006578 -0.006873 -0.004136 0.011009 2.011506 2.109730 -0.221686 -0.709399 1.616907 0.174228 2.307882 0.002544 35 H 3.467793 2.131378 6.369604 0.023355 1.539462 0.11638698E+02 0.12311728E+03 2.049283 1.878796 -1.077278 2.335644 0.996806 3.778634 10.317951 0.509103 1.137329 -0.744198 -0.040791 -0.026138 -0.044355 0.065685 0.001864 0.014962 -0.000006 0.008655 0.006815 -0.012481 -0.005296 0.017777 2.118976 1.983186 0.416027 0.433366 2.305895 0.514609 2.067846 0.002234 36 H 8.081051 5.535010 7.620352 0.029825 1.448670 0.10620066E+02 0.11064825E+03 2.017145 1.828961 -1.107415 2.325881 0.996012 3.847957 10.693583 0.497709 1.181172 -0.731534 0.016806 0.049206 -0.038958 0.064972 0.007347 -0.003168 -0.009470 -0.004554 -0.006023 -0.009852 -0.004514 0.014366 2.111807 1.726265 0.083926 -0.076462 2.433115 -0.799873 2.176042 0.002270 37 C 8.290699 9.539932 4.889355 0.537918 19.515023 0.21679073E+03 0.43463332E+04 6.594675 5.150286 0.249971 2.143472 0.999662 22.215698 61.877135 0.665841 0.458832 -1.023559 0.044049 -0.022670 -0.044520 0.066606 0.049323 -0.031619 -0.046277 -0.169178 -0.160672 -0.087529 -0.051812 0.139341 7.310858 9.345012 -1.137130 0.509741 4.251944 1.187664 8.335617 0.019479 38 C 0.073934 5.954493 3.141724 0.526252 19.027985 0.20723031E+03 0.40983736E+04 6.389090 4.992951 0.411709 2.194440 0.999870 22.012907 60.426903 0.686523 0.451121 -1.030339 -0.007016 0.042124 -0.044085 0.061377 0.006564 -0.028964 -0.023021 0.177961 -0.197702 -0.086228 -0.040613 0.126841 7.051784 3.964627 0.159757 0.783139 8.570450 1.663669 8.620276 0.021057 39 C 7.183719 6.662994 0.729058 0.528420 19.981791 0.20731212E+03 0.40930370E+04 6.571181 4.958036 0.522842 2.230775 0.999714 21.882053 59.665609 0.697685 0.444658 -1.035922 0.060856 0.032554 0.006749 0.069345 -0.000373 0.025772 -0.104115 -0.083169 0.089091 -0.086909 -0.047266 0.134174 7.463132 8.009293 -0.608295 -1.073383 7.201764 3.617457 7.178338 0.019876 40 C 1.290294 10.979790 2.780315 0.534931 19.013921 0.20458550E+03 0.40254244E+04 6.346828 4.923049 0.581243 2.251977 0.999630 21.750857 59.185842 0.700720 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0.43462521E+04 6.594639 5.150271 0.249929 2.143466 0.999662 22.215406 61.876224 0.665837 0.458836 -1.023556 0.044040 0.022673 0.044522 0.066602 -0.049328 0.031610 -0.046279 -0.169182 -0.160662 -0.087520 -0.051822 0.139342 7.310810 9.344942 1.137110 -0.509768 4.251922 1.187649 8.335567 0.019480 44 C 5.137884 11.303214 4.285520 0.526254 19.027596 0.20722592E+03 0.40982641E+04 6.389028 4.992919 0.411684 2.194441 0.999870 22.012509 60.425597 0.686521 0.451124 -1.030337 -0.007012 -0.042123 0.044080 0.061372 -0.006567 0.028967 -0.023014 0.177957 -0.197716 -0.086223 -0.040620 0.126843 7.051709 3.964599 -0.159761 -0.783123 8.570357 1.663670 8.620169 0.021057 45 C 2.119769 10.594713 6.698186 0.528423 19.981447 0.20730819E+03 0.40929396E+04 6.571125 4.958003 0.522852 2.230787 0.999715 21.881740 59.664593 0.697684 0.444660 -1.035920 0.060851 -0.032552 -0.006753 0.069340 0.000376 -0.025769 -0.104114 -0.083178 0.089121 -0.086903 -0.047275 0.134178 7.463063 8.009207 0.608292 1.073378 7.201694 3.617421 7.178287 0.019862 46 C 6.354244 6.277917 4.646929 0.534923 19.013557 0.20458118E+03 0.40253184E+04 6.346773 4.923015 0.581233 2.251984 0.999631 21.750506 59.184739 0.700718 0.444251 -1.036271 -0.044424 0.030349 0.037359 0.065500 0.056066 0.069851 0.061836 0.096773 -0.074355 -0.092844 -0.044039 0.136883 7.055121 5.378383 -0.961570 -1.710993 7.960534 -2.409732 7.826446 0.016681 47 C 6.093957 8.591920 7.901251 0.547615 19.448062 0.20652929E+03 0.40941408E+04 6.565820 5.030820 0.269664 2.150930 0.999810 22.066023 61.281781 0.672354 0.459544 -1.022306 -0.048658 -0.022786 -0.037879 0.065739 0.003129 -0.085457 0.003447 0.142241 0.111179 -0.090092 -0.040543 0.130635 7.374276 5.219960 -0.277529 1.630937 11.225003 -0.413950 5.677864 0.019336 48 C 2.211933 6.413436 6.651543 0.541439 19.884498 0.21232945E+03 0.42298696E+04 6.636239 5.081088 0.239850 2.138054 0.999801 22.112204 61.158987 0.674303 0.455968 -1.026362 0.024334 0.051594 -0.036291 0.067609 -0.001302 -0.034178 0.096177 -0.087972 0.155202 -0.089552 -0.046587 0.136139 7.424700 9.497255 -0.569550 1.520166 6.595181 -2.713127 6.181664 0.018485 49 C 1.837201 1.676482 9.965133 0.537893 19.515507 0.21679678E+03 0.43464845E+04 6.594751 5.150333 0.249994 2.143467 0.999662 22.216179 61.878673 0.665843 0.458827 -1.023561 -0.044050 0.022679 0.044515 0.066606 0.049320 -0.031628 -0.046275 -0.169164 -0.160698 -0.087534 -0.051803 0.139337 7.310948 9.345159 -1.137147 0.509763 4.251987 1.187675 8.335699 0.019488 50 C 10.053966 5.261921 11.712764 0.526249 19.028423 0.20723547E+03 0.40985105E+04 6.389222 4.993037 0.411576 2.194387 0.999870 22.013368 60.428875 0.686511 0.451125 -1.030334 0.007020 -0.042117 0.044092 0.061378 0.006562 -0.028958 -0.023021 0.177982 -0.197676 -0.086226 -0.040619 0.126845 7.051933 3.964702 0.159761 0.783167 8.570631 1.663685 8.620466 0.021066 51 C 2.944181 4.553420 14.125430 0.528405 19.982569 0.20732095E+03 0.40932643E+04 6.571378 4.958161 0.522670 2.230704 0.999715 21.882734 59.668300 0.697670 0.444661 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0.42302241E+04 6.636466 5.081223 0.239821 2.138016 0.999801 22.113382 61.162972 0.674300 0.455962 -1.026364 -0.024335 0.051600 -0.036303 0.067622 0.001300 0.034181 0.096164 -0.088018 0.155216 -0.089562 -0.046576 0.136138 7.424974 9.497593 0.569578 -1.520233 6.595439 -2.713264 6.181890 0.018495 55 C 6.901151 3.498639 12.316599 0.537884 19.515403 0.21679551E+03 0.43464530E+04 6.594741 5.150327 0.249971 2.143463 0.999662 22.216066 61.878335 0.665841 0.458829 -1.023560 -0.044044 -0.022680 -0.044524 0.066608 -0.049321 0.031628 -0.046274 -0.169167 -0.160684 -0.087534 -0.051802 0.139336 7.310937 9.345149 1.137146 -0.509762 4.251981 1.187673 8.335682 0.019490 56 C 4.990016 -0.086800 10.568968 0.526242 19.028087 0.20723127E+03 0.40984052E+04 6.389156 4.992991 0.411579 2.194396 0.999870 22.013050 60.427775 0.686513 0.451126 -1.030334 0.007013 0.042113 -0.044090 0.061372 -0.006566 0.028958 -0.023013 0.177976 -0.197677 -0.086218 -0.040625 0.126842 7.051858 3.964665 -0.159757 -0.783159 8.570532 1.663656 8.620376 0.021069 57 C 8.008131 0.621701 8.156302 0.528405 19.982298 0.20731782E+03 0.40931865E+04 6.571333 4.958134 0.522692 2.230719 0.999715 21.882479 59.667466 0.697670 0.444663 -1.035916 -0.060861 0.032543 0.006749 0.069345 0.000378 -0.025762 -0.104123 -0.083152 0.089078 -0.086905 -0.047272 0.134177 7.463312 8.009496 0.608315 1.073419 7.201925 3.617557 7.178514 0.019865 58 C 3.773656 4.938497 10.207559 0.534906 19.014026 0.20458653E+03 0.40254563E+04 6.346895 4.923089 0.581146 2.251946 0.999631 21.750943 59.186476 0.700710 0.444252 -1.036268 0.044425 -0.030337 -0.037368 0.065500 0.056074 0.069843 0.061832 0.096794 -0.074332 -0.092842 -0.044042 0.136884 7.055265 5.378502 -0.961602 -1.711053 7.960687 -2.409772 7.826605 0.016690 59 C 4.033943 2.624494 6.953237 0.547606 19.448530 0.20653412E+03 0.40942643E+04 6.565910 5.030865 0.269645 2.150913 0.999810 22.066519 61.283538 0.672353 0.459542 -1.022306 0.048643 0.022803 0.037898 0.065744 0.003140 -0.085461 0.003467 0.142245 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9.234599 5.301754 -0.717844 -0.902411 9.141834 4.913492 13.260209 0.048506 101 O 7.724347 1.527340 9.003157 -0.551036 42.179283 0.62522203E+03 0.15609245E+05 9.664146 7.780760 -0.032098 2.048558 0.993554 27.838326 74.591369 0.675643 0.363112 -1.135662 -0.001164 -0.044307 -0.049005 0.066075 -0.006667 -0.023711 0.012736 -0.101553 0.136626 -0.078259 0.021542 0.056717 11.074275 9.056241 -0.618926 0.463986 12.271630 6.142734 11.894952 0.085983 102 O 7.200127 0.012212 7.448634 -0.502891 34.670458 0.48191712E+03 0.11255098E+05 8.407582 6.773169 0.426344 2.206664 0.996831 26.424482 68.118163 0.734660 0.356979 -1.142362 0.021614 0.039795 0.024699 0.051584 0.059818 0.047055 -0.034669 -0.045942 0.052433 -0.101502 0.045845 0.055657 9.535385 10.406319 3.364291 3.225207 9.114427 4.098710 9.085411 0.046925 103 O 4.294128 3.793434 10.360560 -0.557085 39.909837 0.64364503E+03 0.16195853E+05 9.290803 7.919398 -0.154208 2.004760 0.993901 28.090652 75.709563 0.666161 0.365401 -1.133209 -0.019606 0.053744 -0.022280 0.061394 -0.004521 0.052319 0.003716 -0.046801 -0.171940 -0.087202 0.034681 0.052522 10.138402 8.587414 -3.031352 -0.542733 13.725865 -2.628932 8.101926 0.082142 104 O 3.977834 5.716867 9.282272 -0.501852 31.541909 0.43034690E+03 0.97640330E+04 7.816320 6.328922 0.436190 2.204626 0.998226 26.139705 66.277495 0.773434 0.349037 -1.149541 0.009669 -0.038645 0.032931 0.051686 0.071305 0.040867 -0.044569 0.027058 0.101969 -0.114194 0.053896 0.060298 8.824218 5.587581 0.893133 -1.794194 9.080480 -5.028877 11.804594 0.045391 105 O 4.772064 1.946463 7.741416 -0.561386 39.920306 0.63898109E+03 0.16080338E+05 9.371194 7.914585 -0.217008 1.985853 0.993156 28.261114 76.655778 0.662063 0.367620 -1.129310 -0.027102 0.039681 -0.043803 0.065021 -0.035531 -0.008487 -0.042380 0.047068 0.056314 -0.071310 0.024044 0.047266 10.346264 8.405740 -2.083112 2.947244 12.626057 -1.172217 10.006994 0.086352 106 O 3.980771 3.835037 6.871835 -0.502592 34.413129 0.45738888E+03 0.10548666E+05 8.365063 6.577488 0.475496 2.225084 0.997579 26.202076 67.225639 0.748735 0.354704 -1.143645 0.015823 -0.051018 0.005465 0.053694 -0.005551 -0.083165 -0.002734 -0.053654 -0.089092 -0.104699 0.041651 0.063048 9.630861 5.627372 0.032556 0.295293 17.719181 -1.187906 5.546028 0.048297 107 O 6.707911 4.426436 8.315839 -0.549003 38.522090 0.60138706E+03 0.14883839E+05 9.090137 7.632897 -0.193944 1.997635 0.993187 27.789753 74.379303 0.681223 0.363292 -1.134389 0.060084 0.012319 -0.002061 0.061369 0.018076 -0.015457 0.053122 0.055953 -0.018474 -0.074812 0.036375 0.038438 9.990981 14.135557 1.174553 0.586873 8.827672 -2.342231 7.009714 0.086182 108 O 8.895031 4.317641 8.770981 -0.505120 31.920735 0.44083981E+03 0.10058422E+05 7.881767 6.405471 0.598131 2.262368 0.998596 26.082838 66.230977 0.769138 0.349022 -1.150022 -0.049251 0.005945 -0.020133 0.053538 -0.067890 0.046436 0.038375 -0.009090 0.082995 -0.108451 0.050848 0.057603 8.840871 10.747546 -2.719407 3.734627 7.270810 -2.972409 8.504256 0.050684 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 59.999639 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= 38552 The rms potential error without charges in kcal/mol is= 2.92464 The rms potential error with partial charges in kcal/mol is= 0.76225 The RRMSE value at monopole order= 0.26063 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74903 The RRMSE value at monopole order with cloud penetration is= 0.25611 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71392 The RRMSE value at dipole order= 0.24411 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69564 The RRMSE value at dipole order with cloud penetration= 0.23786 ****************************************************** 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.