108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.250000 0.000000 0.000000 }, { 0.000000 11.683000 0.000000 }, { 0.000000 -0.491860 15.146016 }] Mn 9.465158 2.422341 13.156738 0.697670 Mn 6.277100 2.399779 12.254187 0.969848 Mn 4.340157 2.681369 9.562286 0.759063 Mn 1.152100 2.703931 10.464837 0.994504 Mn 0.784842 8.768799 1.989278 0.788919 Mn 3.972900 8.791361 2.891829 0.974479 Mn 5.909842 8.509771 5.583730 0.707099 Mn 9.097900 8.487209 4.681179 0.974921 Mn 0.000000 0.000000 0.000000 1.003963 Mn 5.125000 5.595570 7.573008 0.792828 Mn 0.000000 5.841500 0.000000 0.814923 Mn 5.125000 -0.245930 7.573008 1.007595 H 7.315425 11.117621 14.603789 0.035595 H 6.432900 4.720378 14.376598 0.038088 H 2.170950 0.048694 11.883564 0.027741 H 1.547750 3.490466 1.092028 0.031665 H 7.845350 1.435015 9.595001 0.032615 H 0.424350 5.714332 11.255004 0.035590 H 2.190425 5.669089 8.115235 0.039479 H 1.307900 0.383332 8.342426 0.029980 H 7.295950 5.055016 10.835460 0.035194 H 6.672750 2.105104 6.480980 0.037701 H 2.720350 3.668695 13.124023 0.032682 H 5.549350 11.072378 11.464020 0.030823 H 2.934575 0.073519 0.542227 0.033397 H 3.817100 6.470762 0.769418 0.038313 H 8.079050 11.142446 3.262452 0.029565 H 8.702250 7.700674 14.053988 0.035544 H 2.404650 9.756125 5.551015 0.034327 H 9.825650 5.476808 3.891012 0.035684 H 8.059575 5.522051 7.030781 0.036428 H 8.942100 10.807808 6.803590 0.029589 H 2.954050 6.136124 4.310556 0.033849 H 3.577250 9.086036 8.665036 0.035434 H 7.529650 7.522445 2.021993 0.031479 H 4.700650 0.118762 3.681996 0.029133 C 7.468868 0.217016 14.125780 0.521265 C 7.331620 4.488740 14.314348 0.507591 C 1.488300 0.287922 12.467595 0.512894 C 0.989330 3.009292 0.525718 0.520522 C 8.531997 1.738487 10.143438 0.517286 C 0.221400 5.228194 12.021544 0.511463 C 2.343867 4.886694 8.593244 0.521148 C 2.206620 0.614970 8.404676 0.521245 C 6.613300 4.815788 10.251429 0.503370 C 6.114330 2.586278 7.047290 0.510355 C 3.406997 3.365223 12.575586 0.517505 C 5.346400 -0.124484 10.697480 0.521205 C 2.781133 10.974124 1.020236 0.525355 C 2.918380 6.702400 0.831668 0.521357 C 8.761700 10.903218 2.678421 0.523804 C 9.260670 8.181848 14.620298 0.525090 C 1.718002 9.452653 5.002578 0.522582 C 10.028600 5.962946 3.124472 0.517063 C 7.906132 6.304446 6.552772 0.517333 C 8.043380 10.576170 6.741340 0.517176 C 3.636700 6.375352 4.894587 0.500048 C 4.135670 8.604862 8.098726 0.506116 C 6.843003 7.825917 2.570430 0.512856 C 4.903600 11.315624 4.448536 0.515690 O 6.495425 0.720796 13.560683 -0.498567 O 0.978875 1.789788 0.652642 -0.495470 O 8.111030 5.091379 15.040145 -0.461874 O 0.122385 3.976511 11.890986 -0.500325 O 0.865407 1.358558 12.204811 -0.505504 O 8.655203 0.655734 14.121539 -0.488553 O 8.252480 1.919308 11.360421 -0.500758 O 0.302580 3.181288 14.832645 -0.472296 O 7.633380 3.577087 13.484195 -0.504103 O 9.633360 1.926203 9.608330 -0.504712 O 1.281762 -0.463946 13.412252 -0.499440 O 0.077900 5.861575 13.049050 -0.456806 O 1.370425 4.382914 9.158341 -0.498824 O 6.103875 3.805782 6.920366 -0.460342 O 2.986030 0.012331 7.678879 -0.497166 O 5.247385 1.127199 10.828038 -0.516071 O 5.990408 3.745152 10.514213 -0.506999 O 3.530203 4.447976 8.597485 -0.462954 O 3.127480 3.184402 11.358603 -0.509968 O 5.427580 1.922422 7.886379 -0.516062 O 2.508380 1.526623 9.234829 -0.513778 O 4.508360 3.177507 13.110694 -0.503481 O 6.406762 5.567656 9.306772 -0.449165 O 5.202900 10.925135 9.669974 -0.498546 O 3.754575 10.470344 1.585333 -0.502572 O 9.271125 9.401352 14.493374 -0.496726 O 2.138970 6.099761 0.105871 -0.456312 O 10.127615 7.214629 3.255030 -0.517199 O 9.384593 9.832582 2.941205 -0.521480 O 1.594798 10.535406 1.024477 -0.504728 O 1.997520 9.271832 3.785595 -0.510664 O 9.947420 8.009852 0.313371 -0.484809 O 2.616620 7.614053 1.661821 -0.517491 O 0.616640 9.264937 5.537686 -0.503058 O 8.968237 -0.027914 1.733764 -0.495891 O 10.172100 5.329565 2.096966 -0.457947 O 8.879575 6.808226 5.987675 -0.500460 O 4.146125 7.385358 8.225650 -0.462054 O 7.263970 11.178809 7.467137 -0.500524 O 5.002615 10.063941 4.317978 -0.507479 O 4.259593 7.445988 4.631803 -0.502960 O 6.719798 6.743164 6.548531 -0.447132 O 7.122520 8.006738 3.787413 -0.501600 O 4.822420 9.268718 7.259637 -0.505987 O 7.741620 9.664517 5.911187 -0.504125 O 5.741640 8.013633 2.035322 -0.509064 O 3.843237 5.623484 5.839244 -0.451238 O 5.047100 0.266005 5.476042 -0.502764 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 9.465158 2.422341 13.156738 0.697670 119.949740 0.29318724E+04 0.10574123E+06 21.214070 18.795221 0.278796 1.824826 0.999645 61.192211 185.524204 0.375860 0.451836 -1.095317 -0.005288 -0.003210 -0.012334 0.013798 0.052676 0.037049 0.013759 -0.032420 0.079311 -0.073504 0.004017 0.069487 23.478303 25.708366 0.602641 0.740296 21.827889 -0.345534 22.898654 0.876034 2 Mn 6.277100 2.399779 12.254187 0.969848 139.537081 0.31522351E+04 0.11447122E+06 22.428052 18.852014 0.176894 1.843798 0.999411 54.579830 160.048985 0.398933 0.422793 -1.126272 -0.010912 -0.008974 0.015609 0.021054 0.028359 -0.008868 0.000091 0.021650 0.061199 -0.040985 0.013258 0.027727 26.155038 32.551192 -0.637980 7.536690 19.860661 0.078983 26.053260 4.748871 3 Mn 4.340157 2.681369 9.562286 0.759063 122.671722 0.30049489E+04 0.10848662E+06 21.015050 18.611080 0.334342 1.846680 0.999349 61.488391 183.409930 0.392491 0.432252 -1.113228 -0.003022 0.002180 0.010652 0.011285 0.069034 0.018848 0.030851 0.125243 0.163032 -0.122830 0.031521 0.091309 23.262534 25.462854 -0.578848 -0.745620 21.611130 -0.424651 22.713618 1.276347 4 Mn 1.152100 2.703931 10.464837 0.994504 139.306830 0.31455011E+04 0.11404068E+06 22.275851 18.730589 0.197057 1.851280 0.999370 54.365645 158.722285 0.403917 0.418258 -1.130550 -0.011070 0.004028 -0.015044 0.019107 -0.030741 0.013671 0.002351 0.014877 0.068205 -0.044603 0.012904 0.031700 25.967883 32.355529 0.651521 -7.437824 19.719770 0.071353 25.828350 4.658218 5 Mn 0.784842 8.768799 1.989278 0.788919 120.548044 0.29399302E+04 0.10558158E+06 20.825045 18.453948 0.286714 1.838760 0.999525 60.518726 180.160583 0.392629 0.434383 -1.111638 0.014716 0.001189 0.019487 0.024449 0.041470 -0.037258 0.015275 -0.103834 -0.068271 -0.082258 0.004383 0.077875 23.039861 25.180219 0.627747 0.719005 21.395920 -0.366770 22.543445 -2.013003 6 Mn 3.972900 8.791361 2.891829 0.974479 140.095875 0.31730449E+04 0.11532654E+06 22.390707 18.839715 0.191732 1.847501 0.999414 54.569165 159.679123 0.401744 0.419473 -1.129376 0.010679 0.009944 -0.015654 0.021400 0.025740 -0.008071 0.001077 0.028886 0.062516 -0.040349 0.013687 0.026663 26.083795 32.466537 -0.650153 7.459629 19.793593 0.078356 25.991254 4.796562 7 Mn 5.909842 8.509771 5.583730 0.707099 109.695041 0.26324630E+04 0.93218326E+05 20.950037 18.582908 0.152603 1.797952 0.999828 57.533302 177.764612 0.351618 0.491922 -1.063104 0.005869 -0.006369 -0.006438 0.010792 -0.002511 0.027953 -0.033073 0.029410 0.033721 -0.044765 -0.003877 0.048642 23.180201 25.343812 -0.555864 -0.763110 21.511427 -0.410309 22.685363 -0.935926 8 Mn 9.097900 8.487209 4.681179 0.974921 140.037666 0.31719733E+04 0.11528944E+06 22.393981 18.841876 0.190939 1.847672 0.999385 54.561789 159.711231 0.401510 0.419711 -1.129102 0.011710 -0.008236 0.014599 0.020447 -0.024976 0.006326 -0.004011 0.026557 0.066319 -0.039340 0.011795 0.027545 26.088045 32.395969 0.660637 -7.483876 19.818483 0.070119 26.049684 4.790469 9 Mn 0.000000 0.000000 0.000000 1.003963 144.803297 0.32573357E+04 0.11899132E+06 22.646483 18.954770 0.168813 1.844735 0.999600 53.915547 157.398914 0.405366 0.413624 -1.135036 0.000426 0.001274 -0.002018 0.002424 -0.019906 0.014205 0.060553 0.048412 0.007191 -0.079454 0.028756 0.050697 26.397431 22.126547 -0.076281 0.965301 32.232179 -9.268947 24.833566 4.780047 10 Mn 5.125000 5.595570 7.573008 0.792828 163.566956 0.38005556E+04 0.14425851E+06 24.403827 20.377694 0.340451 1.856135 0.999256 59.405768 176.642693 0.393838 0.409727 -1.138000 -0.005091 -0.000630 0.001869 0.005460 0.073707 -0.064987 0.060387 0.041123 0.013587 -0.134260 0.052252 0.082008 28.501754 23.703220 0.141894 -1.093806 34.995263 -10.308344 26.806779 0.643923 11 Mn 0.000000 5.841500 0.000000 0.814923 142.002591 0.33641157E+04 0.12382310E+06 22.237008 19.088527 0.374516 1.871739 0.998700 60.511617 177.024536 0.409704 0.406168 -1.140799 -0.001501 0.002262 0.001002 0.002894 0.004288 -0.039722 -0.039653 0.056392 -0.164006 -0.083822 0.011326 0.072496 25.382482 20.987324 1.261090 1.697362 30.715502 7.191316 24.444619 1.141229 12 Mn 5.125000 -0.245930 7.573008 1.007595 122.741413 0.28047141E+04 0.99184939E+05 20.959210 18.041997 0.174644 1.849194 0.999358 53.826534 157.127509 0.397958 0.435223 -1.115155 0.001570 0.002810 -0.000784 0.003313 0.016608 0.042510 -0.029783 0.000426 -0.049647 -0.064197 0.022907 0.041290 23.875323 19.883241 -1.133773 -1.550018 28.745868 6.500220 22.996862 4.763660 13 H 7.315425 11.117621 14.603789 0.035595 1.401153 0.10114847E+02 0.10370711E+03 1.947150 1.767103 -1.024359 2.368922 0.997489 3.688504 10.041163 0.516014 1.157699 -0.738057 -0.018858 -0.051738 0.031671 0.063526 0.012048 -0.003878 -0.008580 -0.005849 -0.013447 -0.011491 -0.006840 0.018331 2.037581 1.654929 0.058727 -0.020918 2.496784 -0.723934 1.961030 0.005643 14 H 6.432900 4.720378 14.376598 0.038088 1.330648 0.96082677E+01 0.96976010E+02 1.860501 1.706662 -0.943805 2.404205 0.998544 3.591604 9.609915 0.533833 1.136793 -0.743567 -0.056588 0.017443 0.009615 0.059991 -0.008534 -0.003043 0.002602 0.004849 -0.005361 -0.007989 -0.003024 0.011013 1.921141 2.708636 -0.234770 -0.051448 1.538979 0.143887 1.515809 -0.001388 15 H 2.170950 0.048694 11.883564 0.027741 1.292105 0.93106826E+01 0.93606088E+02 1.857236 1.705115 -0.731860 2.499568 0.999646 3.598527 9.734719 0.520267 1.171001 -0.735160 0.046774 -0.021844 -0.033457 0.061517 -0.006600 -0.006187 0.003110 0.005103 -0.012345 -0.007346 -0.004708 0.012054 1.926573 2.174038 -0.199002 -0.681415 1.533377 0.107510 2.072304 -0.003146 16 H 1.547750 3.490466 1.092028 0.031665 1.401824 0.10313839E+02 0.10560423E+03 1.907203 1.755729 -0.990220 2.383351 0.997824 3.591897 9.574868 0.533727 1.120795 -0.748705 0.040427 0.024277 0.042898 0.063749 0.003010 0.016015 0.001159 0.010233 0.012497 -0.012774 -0.007166 0.019940 1.968360 1.850422 0.373699 0.394436 2.133322 0.453146 1.921335 0.005260 17 H 7.845350 1.435015 9.595001 0.032615 1.217817 0.85660061E+01 0.85957935E+02 1.905644 1.721936 -1.168117 2.304709 0.995211 3.940699 11.330953 0.470232 1.298036 -0.703013 -0.043863 -0.020796 -0.037856 0.061559 0.004753 0.006029 -0.003527 0.006129 0.002021 -0.009740 0.001712 0.008027 2.014613 2.397449 0.347762 0.635023 1.602825 0.310270 2.043564 -0.003528 18 H 0.424350 5.714332 11.255004 0.035590 1.310086 0.95571635E+01 0.95657389E+02 1.797730 1.671215 -0.865557 2.440507 0.999228 3.454628 8.996064 0.558405 1.095890 -0.755700 0.013327 0.038834 -0.046933 0.062357 0.004361 -0.000286 -0.008875 -0.015572 -0.007685 -0.009098 -0.005517 0.014615 1.837230 1.477658 0.092336 -0.260222 1.715586 -0.412021 2.318446 -0.005775 19 H 2.190425 5.669089 8.115235 0.039479 1.407032 0.10176260E+02 0.10462752E+03 1.962666 1.780197 -1.043511 2.362377 0.997274 3.699914 10.128161 0.510116 1.167829 -0.735517 -0.017587 0.052004 -0.031685 0.063386 -0.011408 0.003119 -0.008656 -0.005230 -0.014162 -0.011581 -0.005946 0.017527 2.054446 1.667675 -0.059171 0.020928 2.518569 -0.732454 1.977093 0.001482 20 H 1.307900 0.383332 8.342426 0.029980 1.319142 0.94954824E+01 0.95511390E+02 1.849570 1.696710 -0.904570 2.422963 0.998826 3.567095 9.513821 0.535598 1.136918 -0.743887 -0.057202 -0.019120 -0.010687 0.061252 0.008944 0.003728 0.001160 0.003369 -0.006413 -0.008428 -0.002731 0.011159 1.909921 2.693104 0.234149 0.051757 1.530136 0.142326 1.506523 -0.000267 21 H 7.295950 5.055016 10.835460 0.035194 1.294118 0.93347963E+01 0.93943149E+02 1.860293 1.708113 -0.755303 2.489834 0.999565 3.601996 9.760524 0.519261 1.172087 -0.734724 0.046381 0.019764 0.034563 0.061126 0.006566 0.007368 0.001837 0.004908 -0.010137 -0.008547 -0.003510 0.012056 1.929476 2.177366 0.199591 0.681949 1.535985 0.107804 2.075078 -0.008312 22 H 6.672750 2.105104 6.480980 0.037701 1.396781 0.10272613E+02 0.10512798E+03 1.905591 1.754658 -1.007215 2.377406 0.997780 3.585124 9.569548 0.532517 1.123920 -0.747820 0.039599 -0.025529 -0.042136 0.063208 -0.002808 -0.017523 0.000589 0.007966 0.011733 -0.014883 -0.005844 0.020727 1.966345 1.848641 -0.372427 -0.393156 2.131068 0.451664 1.919326 0.003263 23 H 2.720350 3.668695 13.124023 0.032682 1.216578 0.85529439E+01 0.85769136E+02 1.902219 1.719060 -1.153832 2.310736 0.995291 3.933416 11.295456 0.471404 1.295680 -0.703538 -0.043500 0.020777 0.038209 0.061513 -0.004675 -0.006397 -0.002611 0.005486 0.004569 -0.009295 0.000898 0.008397 2.010728 2.392064 -0.346735 -0.633223 1.600191 0.309388 2.039931 -0.004952 24 H 5.549350 11.072378 11.464020 0.030823 1.321099 0.96509982E+01 0.96811060E+02 1.805780 1.677790 -0.864324 2.439262 0.999171 3.472846 9.046898 0.558238 1.093791 -0.756232 0.013245 -0.039155 0.045825 0.061713 -0.004125 -0.000089 -0.008947 -0.014484 -0.011603 -0.009474 -0.004929 0.014403 1.845879 1.483252 -0.093044 0.262096 1.723533 -0.415087 2.330851 -0.000223 25 H 2.934575 0.073519 0.542227 0.033397 1.420954 0.10281738E+02 0.10579240E+03 1.959808 1.777285 -1.102844 2.332334 0.996758 3.712497 10.106287 0.516701 1.152070 -0.739362 0.017929 0.051362 -0.030939 0.062584 0.011336 -0.002942 -0.007617 -0.005539 -0.013008 -0.010896 -0.005862 0.016758 2.051414 1.664453 0.060267 -0.021577 2.515610 -0.732008 1.974179 0.005574 26 H 3.817100 6.470762 0.769418 0.038313 1.307364 0.93922176E+01 0.94180156E+02 1.834093 1.683901 -0.915058 2.419053 0.998813 3.548555 9.438368 0.539534 1.132130 -0.744946 0.057509 -0.018149 -0.008364 0.060882 -0.008872 -0.002752 0.000882 0.003583 -0.007035 -0.008089 -0.002688 0.010777 1.893186 2.665868 -0.231289 -0.051130 1.518361 0.140090 1.495329 0.004630 27 H 8.079050 11.142446 3.262452 0.029565 1.271929 0.91160748E+01 0.90926059E+02 1.817509 1.671563 -0.730615 2.499842 0.999688 3.550182 9.483663 0.534265 1.149394 -0.740547 -0.046910 0.021647 0.033884 0.061784 -0.006344 -0.005558 0.003621 0.004293 -0.013415 -0.007222 -0.004435 0.011657 1.883678 2.123294 -0.193436 -0.659069 1.503130 0.105741 2.024610 0.011036 28 H 8.702250 7.700674 14.053988 0.035544 1.411399 0.10412024E+02 0.10707835E+03 1.932617 1.777076 -0.984783 2.388110 0.997876 3.607635 9.701710 0.523639 1.137386 -0.744455 -0.040379 -0.024675 -0.042585 0.063661 0.002777 0.015326 0.001098 0.010361 0.012218 -0.012053 -0.007170 0.019222 1.995710 1.874431 0.381436 0.401971 2.166116 0.462402 1.946585 0.004929 29 H 2.404650 9.756125 5.551015 0.034327 1.226364 0.86357167E+01 0.86809310E+02 1.911212 1.726248 -1.184277 2.296440 0.995140 3.951767 11.362496 0.470868 1.294015 -0.703753 0.043227 0.021307 0.037758 0.061223 0.004747 0.005792 -0.003296 0.004646 0.004654 -0.009415 0.001940 0.007476 2.020866 2.403965 0.349211 0.638708 1.606967 0.312223 2.051665 0.008716 30 H 9.825650 5.476808 3.891012 0.035684 1.293038 0.93932029E+01 0.93483602E+02 1.771162 1.648192 -0.859024 2.442925 0.999282 3.431798 8.871873 0.567481 1.084509 -0.758703 -0.013839 -0.038216 0.046975 0.062118 0.004651 -0.000029 -0.008693 -0.015035 -0.008849 -0.009328 -0.005082 0.014410 1.809538 1.457884 0.090411 -0.254015 1.690395 -0.403702 2.280335 0.005710 31 H 8.059575 5.522051 7.030781 0.036428 1.427777 0.10353992E+02 0.10682652E+03 1.974162 1.789522 -1.123479 2.324306 0.996489 3.724557 10.185293 0.511844 1.159838 -0.737403 0.017908 -0.051744 0.031351 0.063095 -0.011056 0.003409 -0.008150 -0.006081 -0.012551 -0.010764 -0.006270 0.017034 2.067054 1.676540 -0.059460 0.020683 2.535298 -0.739890 1.989322 0.000943 32 H 8.942100 10.807808 6.803590 0.029589 1.325025 0.95459780E+01 0.96075110E+02 1.848467 1.695901 -0.919826 2.414502 0.998695 3.574587 9.513396 0.538646 1.129827 -0.745607 0.056845 0.018659 0.011056 0.060842 0.008828 0.003700 0.000653 0.003470 -0.005989 -0.008568 -0.002274 0.010842 1.908718 2.691195 0.233583 0.051121 1.529168 0.142111 1.505793 0.006554 33 H 2.954050 6.136124 4.310556 0.033849 1.286845 0.92633952E+01 0.92870644E+02 1.838728 1.690228 -0.753844 2.488974 0.999562 3.581248 9.626429 0.528258 1.156517 -0.738575 -0.046193 -0.020352 -0.033973 0.060845 0.006593 0.007003 0.002419 0.003860 -0.011090 -0.008230 -0.003729 0.011959 1.906137 2.149132 0.195746 0.669587 1.519539 0.106195 2.049741 0.007363 34 H 3.577250 9.086036 8.665036 0.035434 1.446326 0.10727262E+02 0.11109591E+03 1.957858 1.798476 -1.035266 2.361569 0.997440 3.656199 9.852300 0.523052 1.130712 -0.745887 -0.039130 0.025436 0.041341 0.062348 -0.002994 -0.016362 0.001138 0.008190 0.008943 -0.013793 -0.005703 0.019495 2.022504 1.897930 -0.388208 -0.409326 2.197605 0.471525 1.971979 0.003943 35 H 7.529650 7.522445 2.021993 0.031479 1.228543 0.86550460E+01 0.87033004E+02 1.912253 1.727183 -1.160330 2.306055 0.995096 3.955473 11.366856 0.471252 1.292524 -0.704111 0.043081 -0.021149 -0.037954 0.061186 -0.004777 -0.006571 -0.002896 0.005417 0.003216 -0.009601 0.001131 0.008469 2.021995 2.406066 -0.349422 -0.638943 1.607569 0.312229 2.052350 0.005707 36 H 4.700650 0.118762 3.681996 0.029133 1.286533 0.93275445E+01 0.92553982E+02 1.756948 1.635805 -0.815286 2.461281 0.999423 3.423444 8.801788 0.573787 1.075789 -0.761168 -0.012686 0.039726 -0.046241 0.062268 -0.003731 -0.000342 -0.009571 -0.013798 -0.011148 -0.009878 -0.004570 0.014448 1.794818 1.447346 -0.089397 0.251093 1.676932 -0.399324 2.260176 0.011401 37 C 7.468868 0.217016 14.125780 0.521265 19.809519 0.20942181E+03 0.41552204E+04 6.603980 5.037677 0.248627 2.140045 0.999770 22.107040 60.908533 0.679304 0.454433 -1.027813 0.018196 0.055874 -0.027725 0.064975 -0.002866 -0.050519 0.084036 -0.075429 0.203921 -0.096436 -0.038588 0.135024 7.422072 9.360829 -0.551393 1.933620 6.928415 -2.598812 5.976971 0.010480 38 C 7.331620 4.488740 14.314348 0.507591 19.748263 0.20298618E+03 0.39877376E+04 6.521048 4.911441 0.508441 2.227858 0.999795 21.878391 59.565018 0.699622 0.445638 -1.035045 0.060112 -0.034174 -0.001688 0.069168 -0.003388 -0.030871 -0.100116 -0.064622 0.074299 -0.090794 -0.034033 0.124827 7.414158 7.896566 0.581105 1.190420 7.169007 3.614023 7.176901 -0.016929 39 C 1.488300 0.287922 12.467595 0.512894 19.045225 0.20293243E+03 0.39855616E+04 6.363077 4.912355 0.554862 2.243989 0.999671 21.775995 59.236330 0.699373 0.445922 -1.035102 -0.049620 0.021351 0.033127 0.063368 0.055638 0.061084 0.075507 0.066523 -0.059053 -0.097166 -0.034146 0.131312 7.106269 5.861712 -1.004749 -1.653438 7.691765 -2.704670 7.765329 -0.003615 40 C 0.989330 3.009292 0.525718 0.520522 19.564529 0.20755839E+03 0.41112069E+04 6.558543 5.023126 0.305422 2.161134 0.999860 22.069598 60.857315 0.678325 0.455868 -1.026466 -0.049677 -0.026386 -0.036377 0.066988 -0.005789 -0.078468 0.017221 0.154331 0.092050 -0.095093 -0.032241 0.127333 7.388246 5.085195 -0.139363 1.618148 11.244708 -0.615091 5.834834 0.004223 41 C 8.531997 1.738487 10.143438 0.517286 19.437573 0.21423836E+03 0.42817780E+04 6.567692 5.116956 0.320472 2.166656 0.999733 22.221024 61.763164 0.668685 0.458308 -1.024015 0.046635 0.015039 0.041018 0.063903 -0.041656 0.033006 -0.038164 -0.178942 -0.162114 -0.091745 -0.044479 0.136224 7.297555 9.588829 0.985932 -0.548392 4.067371 0.969795 8.236464 0.004194 42 C 0.221400 5.228194 12.021544 0.511463 18.844274 0.20172709E+03 0.39635473E+04 6.358318 4.935887 0.438422 2.208028 0.999894 21.866696 59.867441 0.688317 0.452895 -1.029130 -0.011834 -0.040454 0.047143 0.063238 -0.007526 0.035166 -0.029384 0.165376 -0.182813 -0.088783 -0.032207 0.120990 7.059588 4.002395 -0.130415 -1.015690 8.554202 1.811361 8.622167 -0.014516 43 C 2.343867 4.886694 8.593244 0.521148 19.800246 0.20921218E+03 0.41531612E+04 6.624010 5.049772 0.229706 2.136197 0.999716 22.096258 61.044815 0.675035 0.457075 -1.025549 0.016497 -0.055896 0.026911 0.064193 0.005153 0.047647 0.086179 -0.071126 0.199684 -0.092156 -0.043037 0.135194 7.445737 9.392085 0.553822 -1.940949 6.949293 -2.609861 5.995833 -0.005461 44 C 2.206620 0.614970 8.404676 0.521245 19.400248 0.19899634E+03 0.38881246E+04 6.437915 4.857222 0.518831 2.234117 0.999733 21.623894 58.619542 0.705097 0.444592 -1.036153 0.057807 0.034867 0.002384 0.067550 0.003881 0.032057 -0.105008 -0.077120 0.076597 -0.094829 -0.038030 0.132859 7.313773 7.801310 -0.562448 -1.163943 7.070300 3.549003 7.069710 0.005687 45 C 6.613300 4.815788 10.251429 0.503370 19.157213 0.20449779E+03 0.40242890E+04 6.386722 4.930869 0.577312 2.251955 0.999752 21.863754 59.546772 0.698097 0.445851 -1.035077 -0.051568 -0.024944 -0.032631 0.065926 -0.053882 -0.055175 0.071511 0.064239 -0.055558 -0.092234 -0.031148 0.123382 7.131805 5.881046 1.005571 1.660762 7.717060 -2.717271 7.797308 -0.021097 46 C 6.114330 2.586278 7.047290 0.510355 19.707204 0.20951164E+03 0.41617863E+04 6.598349 5.052835 0.280850 2.151689 0.999826 22.219673 61.463082 0.674747 0.456976 -1.025310 -0.050562 0.022387 0.039076 0.067710 0.003472 0.075707 0.016107 0.143160 0.086291 -0.088663 -0.032163 0.120826 7.433416 5.111577 0.137971 -1.623556 11.322052 -0.622326 5.866618 -0.008053 47 C 3.406997 3.365223 12.575586 0.517505 19.447546 0.21436097E+03 0.42851966E+04 6.570646 5.119466 0.316790 2.165406 0.999721 22.243064 61.848149 0.668261 0.458495 -1.023826 0.046166 -0.015618 -0.045024 0.066350 0.040326 -0.034783 -0.038066 -0.177257 -0.161680 -0.092921 -0.042099 0.135019 7.300229 9.591033 -0.986335 0.549704 4.069428 0.969076 8.240225 -0.001278 48 C 5.346400 -0.124484 10.697480 0.521205 18.791145 0.20094592E+03 0.39462672E+04 6.353597 4.930292 0.414386 2.199159 0.999893 21.871732 59.960642 0.687545 0.453625 -1.028221 -0.012364 0.039025 -0.045351 0.061094 0.008250 -0.037663 -0.027928 0.171559 -0.190365 -0.089938 -0.036135 0.126073 7.054963 4.000107 0.128881 1.013747 8.552403 1.802162 8.612380 0.005089 49 C 2.781133 10.974124 1.020236 0.525355 19.694851 0.20797013E+03 0.41183858E+04 6.573370 5.016460 0.250668 2.141420 0.999778 22.032647 60.603038 0.681640 0.453759 -1.028410 -0.019155 -0.056282 0.026913 0.065260 -0.003031 -0.048870 0.088244 -0.075457 0.205804 -0.096567 -0.041958 0.138525 7.384915 9.298671 -0.541626 1.915837 6.902998 -2.590765 5.953078 0.026517 50 C 2.918380 6.702400 0.831668 0.521357 19.439749 0.19947717E+03 0.38989349E+04 6.444377 4.863032 0.535470 2.240846 0.999769 21.625706 58.589103 0.704857 0.444582 -1.036408 -0.058421 0.034445 0.005429 0.068037 -0.002638 -0.030097 -0.104933 -0.072957 0.075483 -0.093021 -0.038575 0.131596 7.320627 7.801280 0.568593 1.171605 7.074538 3.556303 7.086064 0.004285 51 C 8.761700 10.903218 2.678421 0.523804 18.860190 0.20083480E+03 0.39292755E+04 6.298154 4.872686 0.568055 2.249922 0.999693 21.613844 58.446390 0.706161 0.443332 -1.037892 0.050117 -0.020868 -0.031336 0.062683 0.057307 0.064359 0.075300 0.065886 -0.063120 -0.097265 -0.037496 0.134761 7.027440 5.792427 -0.993165 -1.623507 7.607559 -2.670691 7.682333 0.024288 52 C 9.260670 8.181848 14.620298 0.525090 19.584581 0.20762785E+03 0.41173766E+04 6.586037 5.038024 0.257806 2.145731 0.999816 22.125070 61.261830 0.673760 0.458423 -1.023925 0.048916 0.023757 0.037418 0.066010 -0.005971 -0.084001 0.014623 0.155331 0.085638 -0.093851 -0.038764 0.132615 7.423259 5.105596 -0.130813 1.626178 11.304600 -0.613537 5.859581 0.022800 53 C 1.718002 9.452653 5.002578 0.522582 19.420699 0.21393184E+03 0.42735537E+04 6.560286 5.110673 0.293934 2.157975 0.999706 22.211860 61.695747 0.669700 0.457838 -1.024414 -0.045601 -0.014061 -0.045010 0.065598 -0.040345 0.031803 -0.038899 -0.182036 -0.164001 -0.091449 -0.045958 0.137407 7.289067 9.562222 0.986197 -0.540784 4.063906 0.971576 8.241074 0.035639 54 C 10.028600 5.962946 3.124472 0.517063 18.788429 0.20112959E+03 0.39469602E+04 6.335408 4.922696 0.441971 2.209598 0.999895 21.815911 59.597109 0.690809 0.451816 -1.030244 0.010615 0.040193 -0.046771 0.062576 -0.006060 0.035894 -0.028686 0.166101 -0.181969 -0.088471 -0.032800 0.121271 7.031991 3.988482 -0.128983 -1.005391 8.515206 1.808394 8.592286 0.018102 55 C 7.906132 6.304446 6.552772 0.517333 19.843099 0.20961891E+03 0.41586997E+04 6.603083 5.032612 0.271360 2.147051 0.999807 22.102706 60.826054 0.681383 0.453093 -1.028921 -0.016469 0.054946 -0.027390 0.063565 0.004079 0.048845 0.084114 -0.076106 0.198244 -0.094352 -0.039564 0.133917 7.423521 9.357491 0.549460 -1.935223 6.931226 -2.606429 5.981845 0.017933 56 C 8.043380 10.576170 6.741340 0.517176 19.501308 0.20015074E+03 0.39138807E+04 6.444404 4.860281 0.521785 2.231637 0.999630 21.687104 58.694431 0.707716 0.442585 -1.037978 -0.057635 -0.032878 -0.001330 0.066366 0.004035 0.032765 -0.105885 -0.072983 0.076884 -0.096169 -0.036706 0.132874 7.323452 7.806105 -0.565218 -1.168752 7.080888 3.559715 7.083364 0.027439 57 C 3.636700 6.375352 4.894587 0.500048 19.186769 0.20498753E+03 0.40319764E+04 6.370814 4.922592 0.587374 2.252631 0.999648 21.861131 59.315307 0.702464 0.443294 -1.037688 0.051669 0.022530 0.032983 0.065308 -0.052069 -0.054262 0.072938 0.065662 -0.055402 -0.094016 -0.028357 0.122373 7.112700 5.856502 1.001402 1.648562 7.698848 -2.716481 7.782750 0.014672 58 C 4.135670 8.604862 8.098726 0.506116 19.808125 0.21031648E+03 0.41819282E+04 6.613939 5.054781 0.298008 2.154886 0.999854 22.300060 61.723234 0.676146 0.455578 -1.026060 0.051810 -0.023939 -0.039087 0.069175 0.002288 0.074841 0.019080 0.145214 0.081855 -0.090301 -0.030248 0.120549 7.457899 5.125666 0.127788 -1.635993 11.363551 -0.608109 5.884480 0.009320 59 C 6.843003 7.825917 2.570430 0.512856 19.530348 0.21539011E+03 0.43069284E+04 6.563077 5.111949 0.340113 2.169531 0.999834 22.286728 61.790246 0.673264 0.454966 -1.026758 -0.047125 0.015815 0.042068 0.065120 0.039703 -0.035012 -0.036403 -0.179068 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0.101980 1.363965 15.266574 2.192027 8.242095 0.056172 101 O 4.259593 7.445988 4.631803 -0.502960 37.610977 0.59040167E+03 0.14534787E+05 8.924535 7.571862 -0.064689 2.044710 0.995417 27.211128 72.475319 0.683213 0.364157 -1.134493 -0.004254 -0.057656 0.044566 0.072996 0.019271 -0.041144 -0.000481 -0.053996 -0.124088 -0.069475 0.013375 0.056101 9.771231 8.687184 3.171226 0.191130 12.601695 -2.962845 8.024815 0.044532 102 O 6.719798 6.743164 6.548531 -0.447132 35.154871 0.53393443E+03 0.12818446E+05 8.553809 7.188331 -0.117821 2.042392 0.995718 26.306422 69.191491 0.703006 0.362910 -1.135463 0.049544 -0.007495 -0.005775 0.050440 -0.019088 0.006911 0.037701 0.060237 -0.022408 -0.059794 0.019851 0.039943 9.407697 13.091468 -1.499077 -1.133318 8.475295 -1.991887 6.656327 0.005251 103 O 7.122520 8.006738 3.787413 -0.501600 36.876535 0.57265593E+03 0.14006040E+05 8.845475 7.468616 -0.089066 2.034699 0.996230 27.219202 72.518268 0.685594 0.365273 -1.132389 -0.047969 -0.007338 -0.044403 0.065776 0.030579 0.021128 0.003915 -0.081642 0.138537 -0.076990 0.023767 0.053223 9.712842 9.309897 0.349851 1.317520 5.669420 1.463100 14.159208 0.053318 104 O 4.822420 9.268718 7.259637 -0.505987 37.801626 0.59399408E+03 0.14662863E+05 9.011807 7.604308 -0.067196 2.044702 0.994501 27.339150 73.198959 0.679674 0.365064 -1.132440 -0.016273 -0.059749 0.036281 0.071770 0.031623 0.001315 -0.038359 0.039121 0.062811 -0.062272 0.014517 0.047755 9.963279 7.731827 1.922747 -2.799630 12.062993 -1.330211 10.095016 0.043941 105 O 7.741620 9.664517 5.911187 -0.504125 39.780145 0.57866592E+03 0.14157693E+05 9.268721 7.460322 0.009157 2.072761 0.995251 26.985689 71.374232 0.694101 0.360677 -1.138573 -0.020275 0.035638 0.053590 0.067476 0.013909 0.026904 0.015927 -0.090394 0.098856 -0.069711 0.015276 0.054435 10.628030 8.723506 0.677574 -0.419116 11.721101 5.902874 11.439483 0.054015 106 O 5.741640 8.013633 2.035322 -0.509064 31.406151 0.44092824E+03 0.10064774E+05 7.797845 6.401793 0.528946 2.235406 0.998158 26.259246 66.776252 0.769845 0.348551 -1.149973 0.048082 0.005808 0.048559 0.068583 -0.001406 0.046406 -0.042752 0.015028 -0.253924 -0.110426 0.038862 0.071564 8.710977 14.413721 -1.339129 2.105273 5.089848 0.103499 6.629362 0.067884 107 O 3.843237 5.623484 5.839244 -0.451238 30.622014 0.41008908E+03 0.91875741E+04 7.639968 6.157044 0.610699 2.261528 0.999544 25.709303 64.652603 0.788653 0.346655 -1.152181 0.024994 0.052188 -0.030825 0.065563 -0.065078 -0.027152 -0.029943 -0.005136 0.124719 -0.097604 0.043613 0.053991 8.675329 5.640092 -0.969972 1.920596 8.750442 -4.970072 11.635454 0.004318 108 O 5.047100 0.266005 5.476042 -0.502764 32.582885 0.44007998E+03 0.10040055E+05 7.999434 6.415226 0.467441 2.218785 0.997738 26.076451 66.282485 0.765558 0.350690 -1.148275 -0.011095 -0.043070 -0.038712 0.058964 0.023227 -0.015024 0.059366 0.109147 0.065723 -0.100778 0.047130 0.053648 9.087691 5.227022 0.836416 1.179490 8.984844 4.856868 13.051207 0.057888 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 31.337458 The total net atomic charge of the unit cell is -0.000002 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= 47408 The rms potential error without charges in kcal/mol is= 2.97248 The rms potential error with partial charges in kcal/mol is= 0.90566 The RRMSE value at monopole order= 0.30468 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.88471 The RRMSE value at monopole order with cloud penetration is= 0.29763 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.78632 The RRMSE value at dipole order= 0.26453 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76322 The RRMSE value at dipole order with cloud penetration= 0.25676 ****************************************************** 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.