51 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.063000 0.000000 0.000000 }, { -4.531500 7.848788 0.000000 }, { 0.000000 0.000000 10.947000 }] Mn 0.125930 0.218118 3.648964 1.025143 Mn -4.405570 7.630670 7.298036 1.025156 Mn 8.811139 0.000000 0.000000 1.025117 H 2.705306 1.122377 2.736750 0.473488 H 4.998244 0.714240 3.634404 0.142245 H 4.150854 4.944736 6.385714 0.473435 H 2.650927 3.163062 7.283368 0.142247 H 6.738341 1.781675 10.034786 0.473412 H 5.945328 3.971487 -0.014560 0.142210 H -1.826194 6.726411 8.210250 0.473484 H 0.466745 7.134548 7.312596 0.142247 H -0.380646 2.904052 4.561286 0.473437 H -1.880573 4.685726 3.663632 0.142248 H 2.206841 6.067113 0.912214 0.473414 H 1.413828 3.877301 0.014560 0.142210 C 4.517906 0.356335 4.322970 -0.297760 C 3.145767 0.386160 4.333917 0.238469 C 2.581142 3.758000 7.971934 -0.297702 C 3.293041 4.931394 7.982881 0.238562 C 6.495452 3.734453 0.674007 -0.297700 C 7.155692 2.531234 0.684954 0.238512 C -0.013595 7.492453 6.624030 -0.297756 C -1.385733 7.462628 6.613083 0.238464 C -1.950358 4.090788 2.975066 -0.297704 C -1.238459 2.917394 2.964119 0.238568 C 1.963952 4.114335 10.272993 -0.297705 C 2.624192 5.317554 10.262046 0.238514 C 6.694838 0.000000 5.473500 0.594755 C 2.420727 0.000000 5.473500 0.106388 C 5.207600 0.000000 5.473500 0.010060 C 1.184081 2.050888 9.122464 0.594801 C 3.321136 5.752377 9.122464 0.106209 C 1.927700 3.338874 9.122464 0.009982 C -3.347419 5.797900 1.824536 0.594809 C -1.210364 2.096411 1.824536 0.106213 C -2.603800 4.509914 1.824536 0.009976 O 2.345504 0.758193 3.280706 -0.557937 O 2.754699 7.491668 4.414159 -0.589175 O 4.015362 5.438425 6.929670 -0.557894 O 0.579126 1.717315 8.063122 -0.589180 O 7.233633 1.652170 10.578743 -0.557820 O -3.333825 6.488593 0.765195 -0.589251 O -2.185996 7.090595 7.666294 -0.557931 O 7.286199 0.357120 6.532841 -0.589194 O -0.516138 2.410363 4.017330 -0.557896 O 5.110626 6.131473 2.883878 -0.589169 O 2.702133 6.196618 0.368257 -0.557821 O 1.197675 1.360195 10.181805 -0.589240 O 1.092998 0.000000 5.473500 -0.555037 O 3.985001 6.902224 9.122464 -0.554942 O -0.546499 0.946564 1.824536 -0.554960 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 0.125930 0.218118 3.648964 1.025143 140.052298 0.30012076E+04 0.10753839E+06 22.288922 18.236237 0.091032 1.834961 0.999571 52.756622 153.117968 0.411370 0.415533 -1.132409 -0.024243 -0.042006 0.000002 0.048499 -0.005316 0.015477 -0.008956 0.006116 -0.094226 -0.036857 0.009572 0.027285 26.624525 29.811103 -7.070465 4.334180 21.648696 -2.502285 28.413778 4.675654 2 Mn -4.405570 7.630670 7.298036 1.025156 140.051130 0.30011671E+04 0.10753656E+06 22.288722 18.236043 0.091019 1.834964 0.999571 52.756050 153.115972 0.411375 0.415530 -1.132411 -0.024242 0.042006 0.000000 0.048499 0.005309 -0.015473 -0.008953 0.006113 -0.094223 -0.036853 0.009578 0.027275 26.624348 29.811166 7.070487 -4.333917 21.648726 -2.502100 28.413152 4.675629 3 Mn 8.811139 0.000000 0.000000 1.025117 140.060081 0.30014812E+04 0.10755066E+06 22.289559 18.236925 0.090497 1.834798 0.999571 52.757864 153.123354 0.411367 0.415527 -1.132413 0.048505 0.000002 -0.000002 0.048505 -0.000003 -0.000004 0.017954 -0.012294 -0.094066 -0.036850 0.009531 0.027319 26.625068 17.566750 -0.000018 -0.000025 33.893724 5.003771 28.414732 4.675698 4 H 2.705306 1.122377 2.736750 0.473488 0.309996 0.16500130E+01 0.11069179E+02 0.807659 0.794868 -1.268350 2.533644 0.999894 1.680444 4.069657 0.635835 1.435932 -0.679295 0.010265 0.012663 -0.022265 0.027595 0.003989 -0.001112 -0.013234 0.007286 0.019269 -0.015526 0.000300 0.015226 0.808931 0.763055 0.027550 -0.030043 0.772507 -0.106450 0.891230 0.000397 5 H 4.998244 0.714240 3.634404 0.142245 0.950145 0.67993057E+01 0.64165517E+02 1.603969 1.531691 -1.041308 2.404027 0.998133 3.300815 9.094501 0.501603 1.293925 -0.706155 0.022347 0.014748 -0.022348 0.034876 0.002787 0.002299 -0.008703 0.012829 0.019203 -0.014132 0.003766 0.010366 1.625422 1.744525 0.167166 -0.316108 1.381466 -0.237597 1.750276 0.000026 6 H 4.150854 4.944736 6.385714 0.473435 0.310040 0.16503036E+01 0.11071570E+02 0.807726 0.794932 -1.268431 2.533589 0.999894 1.680552 4.069944 0.635819 1.435910 -0.679301 0.005845 -0.015228 -0.022287 0.027618 0.001165 -0.010902 0.007578 -0.010567 0.019206 -0.015528 0.000316 0.015212 0.808998 0.746345 -0.017870 -0.077179 0.789340 0.079252 0.891310 0.000397 7 H 2.650927 3.163062 7.283368 0.142247 0.950091 0.67987521E+01 0.64158385E+02 1.603845 1.531581 -1.041014 2.404140 0.998131 3.300632 9.093583 0.501649 1.293844 -0.706173 0.001611 -0.026719 -0.022358 0.034876 0.004182 -0.008681 0.002362 -0.011254 0.019173 -0.014140 0.003787 0.010352 1.625294 1.327373 0.073618 -0.047704 1.798377 0.392503 1.750132 0.000026 8 H 6.738341 1.781675 10.034786 0.473412 0.310071 0.16505218E+01 0.11073418E+02 0.807780 0.794984 -1.268359 2.533595 0.999893 1.680699 4.070393 0.635797 1.435910 -0.679300 -0.016096 0.002581 -0.022289 0.027614 -0.005150 0.012027 0.005651 0.003268 0.019251 -0.015531 0.000298 0.015232 0.809053 0.794119 -0.009684 0.107237 0.741664 0.027216 0.891375 0.000396 9 H 5.945328 3.971487 -0.014560 0.142210 0.950182 0.67998890E+01 0.64175210E+02 1.604337 1.532017 -1.042629 2.403529 0.998122 3.301125 9.096954 0.501400 1.294365 -0.706064 -0.023923 0.012027 -0.022361 0.034886 -0.006937 0.006404 0.006349 -0.001563 0.019205 -0.014133 0.003754 0.010379 1.625805 1.617379 -0.240892 0.363971 1.509324 -0.155027 1.750712 0.000025 10 H -1.826194 6.726411 8.210250 0.473484 0.309998 0.16500322E+01 0.11069372E+02 0.807674 0.794882 -1.268354 2.533637 0.999894 1.680456 4.069736 0.635815 1.435968 -0.679289 0.010265 -0.012663 0.022265 0.027594 -0.003989 0.001112 -0.013234 0.007288 0.019271 -0.015527 0.000300 0.015227 0.808945 0.763069 -0.027549 0.030041 0.772521 -0.106451 0.891245 0.000397 11 H 0.466745 7.134548 7.312596 0.142247 0.950115 0.67990435E+01 0.64162561E+02 1.603952 1.531677 -1.041232 2.404069 0.998134 3.300763 9.094387 0.501597 1.293951 -0.706150 0.022347 -0.014748 0.022348 0.034876 -0.002787 -0.002299 -0.008703 0.012828 0.019200 -0.014131 0.003766 0.010365 1.625405 1.744509 -0.167163 0.316103 1.381453 -0.237591 1.750255 0.000026 12 H -0.380646 2.904052 4.561286 0.473437 0.310038 0.16502848E+01 0.11071401E+02 0.807718 0.794924 -1.268427 2.533595 0.999894 1.680543 4.069901 0.635827 1.435897 -0.679303 0.005845 0.015228 0.022287 0.027618 -0.001164 0.010902 0.007577 -0.010566 0.019203 -0.015526 0.000315 0.015211 0.808991 0.746336 0.017871 0.077178 0.789333 0.079254 0.891302 0.000395 13 H -1.880573 4.685726 3.663632 0.142248 0.950108 0.67989328E+01 0.64160775E+02 1.603891 1.531622 -1.041088 2.404107 0.998130 3.300698 9.093933 0.501630 1.293879 -0.706165 0.001611 0.026719 0.022359 0.034877 -0.004182 0.008681 0.002363 -0.011253 0.019169 -0.014139 0.003788 0.010352 1.625342 1.327405 -0.073621 0.047707 1.798433 0.392523 1.750188 0.000026 14 H 2.206841 6.067113 0.912214 0.473414 0.310071 0.16505185E+01 0.11073373E+02 0.807774 0.794978 -1.268355 2.533599 0.999893 1.680694 4.070355 0.635807 1.435890 -0.679303 -0.016096 -0.002581 0.022289 0.027614 0.005150 -0.012027 0.005651 0.003267 0.019252 -0.015531 0.000298 0.015233 0.809046 0.794114 0.009684 -0.107236 0.741658 0.027215 0.891368 0.000397 15 H 1.413828 3.877301 0.014560 0.142210 0.950185 0.67998868E+01 0.64174862E+02 1.604304 1.531988 -1.042651 2.403516 0.998122 3.301096 9.096702 0.501421 1.294317 -0.706074 -0.023923 -0.012027 0.022362 0.034886 0.006938 -0.006403 0.006349 -0.001563 0.019213 -0.014134 0.003754 0.010381 1.625771 1.617345 0.240883 -0.363957 1.509294 -0.155021 1.750674 0.000026 16 C 4.517906 0.356335 4.322970 -0.297760 39.125958 0.50304565E+03 0.12282620E+05 9.943569 7.465931 -0.029381 1.932072 0.999783 32.234025 94.857430 0.603713 0.415520 -1.063331 0.033085 -0.014008 0.005397 0.036332 0.003998 -0.006248 -0.018947 -0.021814 0.146840 -0.036208 -0.018592 0.054799 11.621233 19.271909 -0.171425 1.709489 5.707634 -1.664276 9.884156 0.004148 17 C 3.145767 0.386160 4.333917 0.238469 31.465107 0.35208119E+03 0.78229963E+04 8.689260 6.304094 0.186483 2.074987 0.999099 24.955945 68.901423 0.651241 0.423286 -1.063825 -0.053438 0.032045 -0.127827 0.142205 -0.013986 0.054462 -0.038936 0.090297 0.116817 -0.077824 -0.018627 0.096452 10.358095 16.064657 -0.293371 1.332771 4.981307 -1.637649 10.028322 0.005733 18 C 2.581142 3.758000 7.971934 -0.297702 39.125028 0.50302818E+03 0.12282105E+05 9.943586 7.465922 -0.029136 1.932168 0.999784 32.233091 94.854823 0.603698 0.415533 -1.063321 -0.028733 -0.021713 0.005393 0.036416 -0.011428 -0.013276 0.014870 0.004035 0.146766 -0.036185 -0.018582 0.054767 11.621325 9.247319 5.959409 -2.296081 15.732581 -0.648473 9.884074 0.004122 19 C 3.293041 4.931394 7.982881 0.238562 31.462782 0.35204901E+03 0.78221187E+04 8.688959 6.303875 0.186375 2.074970 0.999097 24.954722 68.897796 0.651241 0.423295 -1.063817 0.054472 0.030292 -0.127823 0.142209 0.046100 -0.060922 -0.027703 -0.021060 0.116921 -0.077859 -0.018583 0.096442 10.357764 8.006023 4.945771 -2.084619 13.039281 -0.335445 10.027988 0.005745 20 C 6.495452 3.734453 0.674007 -0.297700 39.122449 0.50299059E+03 0.12280915E+05 9.942763 7.465291 -0.028986 1.932202 0.999783 32.232336 94.850448 0.603768 0.415494 -1.063350 -0.004499 0.035705 0.005361 0.036384 0.007464 0.019542 0.004141 0.017928 0.146884 -0.036256 -0.018575 0.054832 11.620304 8.949613 -5.787291 0.586767 16.027798 2.312166 9.883500 0.004125 21 C 7.155692 2.531234 0.684954 0.238512 31.463776 0.35206092E+03 0.78224348E+04 8.689087 6.303947 0.186806 2.075095 0.999096 24.955156 68.898802 0.651243 0.423291 -1.063822 -0.001056 -0.062235 -0.127732 0.142091 -0.032124 0.006493 0.066656 -0.069319 0.117023 -0.077862 -0.018625 0.096487 10.357933 7.497999 -4.652528 0.751921 13.547673 1.972888 10.028127 0.005742 22 C -0.013595 7.492453 6.624030 -0.297756 39.125754 0.50304119E+03 0.12282494E+05 9.943596 7.465939 -0.029248 1.932118 0.999783 32.233720 94.856717 0.603707 0.415524 -1.063327 0.033089 0.014011 -0.005396 0.036336 -0.003996 0.006251 -0.018940 -0.021822 0.146832 -0.036210 -0.018584 0.054794 11.621288 19.272085 0.171446 -1.709533 5.707644 -1.664268 9.884135 0.004148 23 C -1.385733 7.462628 6.613083 0.238464 31.465121 0.35208054E+03 0.78229843E+04 8.689281 6.304095 0.186474 2.074986 0.999099 24.955972 68.901689 0.651240 0.423287 -1.063824 -0.053439 -0.032046 0.127825 0.142204 0.013985 -0.054463 -0.038934 0.090304 0.116825 -0.077827 -0.018626 0.096453 10.358136 16.064736 0.293384 -1.332820 4.981318 -1.637657 10.028353 0.005733 24 C -1.950358 4.090788 2.975066 -0.297704 39.124974 0.50302852E+03 0.12282117E+05 9.943559 7.465912 -0.029186 1.932154 0.999784 32.233144 94.855014 0.603700 0.415532 -1.063322 -0.028733 0.021711 -0.005393 0.036415 0.011427 0.013277 0.014869 0.004039 0.146753 -0.036183 -0.018580 0.054763 11.621265 9.247234 -5.959313 2.296055 15.732458 -0.648400 9.884103 0.004126 25 C -1.238459 2.917394 2.964119 0.238568 31.462646 0.35204813E+03 0.78220870E+04 8.688912 6.303856 0.186426 2.074986 0.999096 24.954647 68.897328 0.651244 0.423294 -1.063819 0.054470 -0.030291 0.127825 0.142211 -0.046099 0.060925 -0.027702 -0.021056 0.116914 -0.077858 -0.018584 0.096442 10.357688 8.005949 -4.945714 2.084571 13.039188 -0.335392 10.027928 0.005741 26 C 1.963952 4.114335 10.272993 -0.297705 39.122885 0.50299702E+03 0.12281105E+05 9.942812 7.465326 -0.029005 1.932192 0.999783 32.232614 94.851236 0.603769 0.415493 -1.063351 -0.004499 -0.035704 -0.005361 0.036383 -0.007458 -0.019546 0.004143 0.017926 0.146912 -0.036256 -0.018586 0.054842 11.620373 8.949659 5.787338 -0.586739 16.027929 2.312206 9.883530 0.004121 27 C 2.624192 5.317554 10.262046 0.238514 31.463878 0.35206201E+03 0.78224667E+04 8.689111 6.303962 0.186746 2.075075 0.999096 24.955196 68.898995 0.651242 0.423291 -1.063821 -0.001056 0.062236 0.127732 0.142091 0.032122 -0.006492 0.066653 -0.069318 0.117027 -0.077859 -0.018626 0.096485 10.357967 7.498020 4.652542 -0.751915 13.547729 1.972910 10.028154 0.005746 28 C 6.694838 0.000000 5.473500 0.594755 25.630755 0.26137540E+03 0.54799216E+04 8.085161 5.767974 -0.147321 2.004846 0.999343 22.705437 64.245634 0.612045 0.477324 -1.015550 0.067720 -0.000001 0.000000 0.067720 0.000001 0.000001 -0.054961 -0.154008 -0.034562 -0.071244 -0.036788 0.108031 9.960594 15.968903 0.000001 0.000012 4.564637 0.851567 9.348244 0.020909 29 C 2.420727 0.000000 5.473500 0.106388 33.410067 0.39434570E+03 0.90435750E+04 9.058548 6.687851 0.082419 2.027849 0.999651 26.910157 76.293720 0.627936 0.425331 -1.059065 -0.150477 0.000000 0.000001 0.150477 -0.000000 -0.000001 0.008290 0.036800 -0.063592 -0.025157 -0.003841 0.028999 10.700716 15.691482 -0.000002 -0.000004 5.163630 -1.736459 11.247036 0.009594 30 C 5.207600 0.000000 5.473500 0.010060 39.526116 0.44478889E+03 0.10470740E+05 10.086931 7.021517 -0.283449 1.904811 0.999093 27.739017 78.661478 0.625955 0.415661 -1.069371 -0.058498 -0.000001 0.000000 0.058498 -0.000000 -0.000000 -0.005807 -0.010614 0.098468 -0.021719 -0.011859 0.033577 12.735415 22.253563 0.000006 0.000029 5.486057 -1.619897 10.466625 0.008764 31 C 1.184081 2.050888 9.122464 0.594801 25.629368 0.26135695E+03 0.54794642E+04 8.084958 5.767817 -0.147424 2.004821 0.999343 22.705078 64.245210 0.612043 0.477332 -1.015542 -0.033867 -0.058654 0.000013 0.067729 -0.066673 -0.047636 0.027426 0.077011 -0.034392 -0.071262 -0.036752 0.108013 9.960365 7.415515 4.938064 0.737500 13.117557 -0.425698 9.348023 0.020887 32 C 3.321136 5.752377 9.122464 0.106209 33.415225 0.39441259E+03 0.90454655E+04 9.059289 6.688289 0.082594 2.027882 0.999649 26.912623 76.301472 0.627936 0.425315 -1.059079 0.075194 0.130271 0.000059 0.150415 0.015856 0.007221 -0.004148 -0.018306 -0.063614 -0.025174 -0.003736 0.028910 10.701711 7.796358 4.559328 -1.504030 13.060862 0.868151 11.247912 0.009546 33 C 1.927700 3.338874 9.122464 0.009982 39.529852 0.44483130E+03 0.10472007E+05 10.087614 7.021885 -0.283693 1.904737 0.999091 27.740405 78.666894 0.625933 0.415665 -1.069367 0.029257 0.050658 0.000093 0.058500 -0.004595 -0.005007 0.002866 0.005302 0.098037 -0.021645 -0.011783 0.033428 12.736439 9.678652 7.261282 -1.402911 18.063364 0.810059 10.467302 0.008769 34 C -3.347419 5.797900 1.824536 0.594809 25.629308 0.26135715E+03 0.54794587E+04 8.084894 5.767789 -0.147364 2.004838 0.999343 22.704953 64.244381 0.612050 0.477327 -1.015546 -0.033866 0.058651 -0.000014 0.067727 0.066674 0.047634 0.027424 0.077014 -0.034390 -0.071264 -0.036749 0.108012 9.960260 7.415434 -4.937987 -0.737493 13.117388 -0.425709 9.347959 0.020884 35 C -1.210364 2.096411 1.824536 0.106213 33.415080 0.39441090E+03 0.90454122E+04 9.059240 6.688257 0.082635 2.027895 0.999649 26.912573 76.301127 0.627940 0.425313 -1.059081 0.075195 -0.130274 -0.000059 0.150418 -0.015858 -0.007221 -0.004147 -0.018308 -0.063610 -0.025173 -0.003739 0.028912 10.701643 7.796308 -4.559286 1.504017 13.060763 0.868151 11.247858 0.009553 36 C -2.603800 4.509914 1.824536 0.009976 39.529413 0.44482778E+03 0.10471895E+05 10.087507 7.021841 -0.283694 1.904739 0.999091 27.740278 78.666199 0.625938 0.415663 -1.069369 0.029257 -0.050657 -0.000094 0.058499 0.004599 0.005003 0.002863 0.005304 0.098036 -0.021648 -0.011778 0.033426 12.736250 9.678494 -7.261100 1.402933 18.063006 0.810029 10.467250 0.008768 37 O 2.345504 0.758193 3.280706 -0.557937 26.047214 0.37860102E+03 0.83992151E+04 7.139446 6.119538 0.087709 2.133445 0.994071 25.082043 64.882201 0.744325 0.370926 -1.121412 0.039375 -0.063918 0.099001 0.124247 -0.003168 0.038819 -0.064714 0.028072 0.200712 -0.079890 -0.026929 0.106819 7.819669 8.833421 -0.542531 2.800141 5.266557 -1.734990 9.359028 0.033273 38 O 2.754699 7.491668 4.414159 -0.589175 36.814963 0.53911249E+03 0.12982347E+05 8.786092 7.165190 0.272205 2.130193 0.996301 28.113787 74.213546 0.712238 0.357114 -1.139311 -0.012587 0.003088 0.032832 0.035297 -0.040778 -0.058694 -0.009852 -0.059675 0.046832 -0.089684 0.029171 0.060513 10.106551 12.904477 -0.723244 -5.369816 5.785139 0.827927 11.630036 0.051981 39 O 4.015362 5.438425 6.929670 -0.557894 26.047464 0.37860392E+03 0.83993352E+04 7.139681 6.119706 0.088438 2.133699 0.994074 25.081803 64.882801 0.744285 0.370943 -1.121393 -0.074997 -0.002160 0.098954 0.124182 0.013749 -0.075407 -0.001227 -0.008591 0.200916 -0.079894 -0.026925 0.106819 7.819953 6.628357 1.815825 -2.902750 7.472099 -1.557473 9.359404 0.033279 40 O 0.579126 1.717315 8.063122 -0.589180 36.821652 0.53922220E+03 0.12985784E+05 8.787617 7.166286 0.272174 2.130186 0.996302 28.114786 74.220958 0.712121 0.357151 -1.139271 0.008988 0.009393 0.032874 0.035351 -0.005448 0.020836 0.055775 0.100452 0.047031 -0.089706 0.029156 0.060549 10.108479 8.192753 3.445315 3.402636 10.500648 4.237379 11.632037 0.052002 41 O 7.233633 1.652170 10.578743 -0.557820 26.046346 0.37858321E+03 0.83987787E+04 7.139498 6.119574 0.087167 2.133287 0.994066 25.081268 64.881493 0.744285 0.370947 -1.121388 0.035594 0.066066 0.098988 0.124218 -0.010588 0.036645 0.066032 -0.019521 0.200764 -0.079945 -0.026930 0.106875 7.819720 5.688486 -1.273231 0.102566 8.411526 3.292462 9.359149 0.033280 42 O -3.333825 6.488593 0.765195 -0.589251 36.821463 0.53922307E+03 0.12985768E+05 8.787418 7.166174 0.272166 2.130169 0.996302 28.115256 74.221319 0.712147 0.357139 -1.139284 0.003645 -0.012373 0.032759 0.035207 0.046223 0.037894 -0.045836 -0.040709 0.046895 -0.089649 0.029225 0.060423 10.108175 6.939661 -2.721783 1.968271 11.752985 -5.065256 11.631879 0.051990 43 O -2.185996 7.090595 7.666294 -0.557931 26.048063 0.37861570E+03 0.83996585E+04 7.139770 6.119794 0.087649 2.133429 0.994071 25.082084 64.883677 0.744281 0.370942 -1.121394 0.039376 0.063923 -0.098999 0.124247 0.003175 -0.038819 -0.064713 0.028092 0.200739 -0.079895 -0.026930 0.106825 7.820048 8.833912 0.542567 -2.800336 5.266773 -1.735066 9.359460 0.033276 44 O 7.286199 0.357120 6.532841 -0.589194 36.816683 0.53914008E+03 0.12983222E+05 8.786544 7.165518 0.272069 2.130159 0.996301 28.113780 74.214947 0.712197 0.357129 -1.139296 -0.012586 -0.003088 -0.032828 0.035293 0.040784 0.058683 -0.009851 -0.059667 0.046840 -0.089676 0.029167 0.060509 10.107123 12.905355 0.723286 5.370188 5.785402 0.827961 11.630611 0.051987 45 O -0.516138 2.410363 4.017330 -0.557896 26.046748 0.37859171E+03 0.83989689E+04 7.139418 6.119501 0.088474 2.133711 0.994075 25.081718 64.881507 0.744319 0.370930 -1.121407 -0.074995 0.002160 -0.098957 0.124183 -0.013730 0.075409 -0.001229 -0.008585 0.200870 -0.079882 -0.026928 0.106810 7.819642 6.628091 -1.815709 2.902610 7.471779 -1.557360 9.359055 0.033279 46 O 5.110626 6.131473 2.883878 -0.589169 36.819509 0.53918717E+03 0.12984687E+05 8.787118 7.165928 0.272300 2.130222 0.996302 28.114563 74.218862 0.712160 0.357138 -1.139284 0.008988 -0.009396 -0.032871 0.035349 0.005462 -0.020842 0.055779 0.100449 0.047028 -0.089711 0.029162 0.060549 10.107845 8.192263 -3.445013 -3.402395 10.499908 4.237037 11.631365 0.051995 47 O 2.702133 6.196618 0.368257 -0.557821 26.046131 0.37857913E+03 0.83986579E+04 7.139427 6.119514 0.087167 2.133286 0.994065 25.081241 64.881110 0.744294 0.370944 -1.121391 0.035594 -0.066067 -0.098986 0.124218 0.010592 -0.036646 0.066031 -0.019530 0.200776 -0.079949 -0.026928 0.106877 7.819641 5.688429 1.273209 -0.102571 8.411441 3.292429 9.359054 0.033279 48 O 1.197675 1.360195 10.181805 -0.589240 36.821569 0.53922492E+03 0.12985819E+05 8.787409 7.166163 0.272195 2.130174 0.996302 28.115369 74.221547 0.712151 0.357137 -1.139286 0.003643 0.012371 -0.032766 0.035212 -0.046220 -0.037903 -0.045837 -0.040721 0.046884 -0.089654 0.029228 0.060426 10.108168 6.939649 2.721769 -1.968270 11.752952 -5.065259 11.631904 0.051991 49 O 1.092998 0.000000 5.473500 -0.555037 46.769128 0.64954949E+03 0.16415825E+05 10.419537 7.911265 -0.287523 1.952633 0.994543 28.638890 77.881925 0.670725 0.361336 -1.134026 0.118292 -0.000001 -0.000001 0.118292 0.000002 0.000002 0.014988 0.123024 -0.148885 -0.059486 -0.026840 0.086326 12.637267 20.000056 -0.000010 0.000013 6.077833 -0.778828 11.833912 0.093981 50 O 3.985001 6.902224 9.122464 -0.554942 46.765273 0.64947800E+03 0.16413548E+05 10.418900 7.910769 -0.287683 1.952580 0.994552 28.637650 77.877153 0.670755 0.361330 -1.134032 -0.059208 -0.102533 -0.000003 0.118400 0.053280 0.012954 -0.007511 -0.061528 -0.148789 -0.059460 -0.026862 0.086322 12.636515 9.558010 6.028325 -0.674649 16.518593 0.389054 11.832941 0.093994 51 O -0.546499 0.946564 1.824536 -0.554960 46.766135 0.64949162E+03 0.16413994E+05 10.419062 7.910879 -0.287743 1.952558 0.994552 28.637921 77.878384 0.670746 0.361333 -1.134029 -0.059210 0.102534 0.000001 0.118402 -0.053276 -0.012952 -0.007512 -0.061531 -0.148790 -0.059457 -0.026862 0.086319 12.636714 9.558142 -6.028414 0.674671 16.518807 0.389053 11.833192 0.093986 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 14.999992 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= 5937 The rms potential error without charges in kcal/mol is= 3.34822 The rms potential error with partial charges in kcal/mol is= 0.42341 The RRMSE value at monopole order= 0.12646 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42388 The RRMSE value at monopole order with cloud penetration is= 0.12660 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33088 The RRMSE value at dipole order= 0.09882 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31513 The RRMSE value at dipole order with cloud penetration= 0.09412 ****************************************************** 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.