54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.837600 0.000000 0.000000 }, { -2.279218 14.988699 0.000000 }, { 2.279218 7.494350 12.980593 }] Fe 5.913155 14.661196 7.605329 0.944151 Fe 3.633959 14.244510 9.461554 0.944029 Fe 1.354756 16.060391 8.894302 0.944140 Fe 0.924445 7.821853 5.375264 0.944189 Fe 3.203641 8.238539 3.519039 0.944088 Fe 5.482844 6.422658 4.086291 0.944114 H 5.658351 4.342226 7.014712 0.133892 H 1.099940 11.398156 5.712759 0.133575 H 3.379134 6.742666 0.253122 0.133475 H 1.179249 18.140823 5.965881 0.133891 H 5.737660 11.084893 7.267834 0.133577 H 3.458466 15.740383 12.727471 0.133477 C 4.043069 16.934232 8.022006 0.538895 C 4.860160 17.730132 7.092596 -0.129904 C -0.568211 17.455839 6.942021 0.293651 C 6.738008 4.009477 6.840773 -0.183889 C 1.763872 13.468845 7.284709 0.539322 C 2.580966 12.266002 7.060145 -0.131459 C 3.990196 12.272747 7.372977 0.294468 C 2.179598 11.413895 6.087898 -0.183543 C 6.322278 14.563020 10.654471 0.539974 C 7.139373 14.969964 11.808445 -0.132590 C 1.711001 15.237512 11.646188 0.294082 C 4.458791 7.059677 0.051922 -0.182666 C 2.794531 5.548817 4.958587 0.538881 C 1.977440 4.752917 5.887997 -0.129901 C 7.405811 5.027210 6.038572 0.293644 C 0.099592 18.473572 6.139820 -0.183897 C 5.073728 9.014204 5.695884 0.539316 C 4.256634 10.217047 5.920448 -0.131462 C 2.847404 10.210302 5.607616 0.294454 C 4.658002 11.069154 6.892695 -0.183546 C 0.515322 7.920029 2.326122 0.539976 C -0.301773 7.513085 1.172148 -0.132601 C 5.126599 7.245537 1.334405 0.294078 C 2.378809 15.423372 12.928671 -0.182680 O 4.447857 15.747127 8.364694 -0.520630 O 2.717942 17.530033 7.968786 -0.542012 O -0.009577 16.365411 7.343121 -0.534544 O 2.168658 14.359174 8.141428 -0.519687 O 0.438744 13.124855 6.795340 -0.542254 O 4.548828 13.165324 8.116765 -0.534136 O 6.727061 14.859797 9.455064 -0.520047 O 4.997152 14.311210 11.197060 -0.542024 O 2.269631 15.435363 10.501300 -0.534109 O 2.389743 6.735922 4.615899 -0.520695 O 4.119658 4.953016 5.011807 -0.541976 O 6.847177 6.117638 5.637472 -0.534585 O 4.668942 8.123875 4.839165 -0.519747 O 6.398856 9.358194 6.185253 -0.542252 O 2.288772 9.317725 4.863828 -0.534194 O 0.110539 7.623252 3.525529 -0.520069 O 1.840448 8.171839 1.783533 -0.542078 O 4.567969 7.047686 2.479293 -0.534161 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Fe 5.913155 14.661196 7.605329 0.944151 138.139173 0.27925752E+04 0.98005827E+05 20.703071 16.423679 0.242872 1.891068 0.999342 51.825570 147.526741 0.481828 0.362216 -1.175197 -0.032010 -0.008806 -0.029705 0.044549 -0.026798 0.079247 -0.006678 -0.195934 0.136775 -0.154664 0.061254 0.093410 26.686463 30.603554 1.390087 -0.397289 33.888187 1.878431 15.567648 3.828136 2 Fe 3.633959 14.244510 9.461554 0.944029 138.036063 0.27902723E+04 0.97900452E+05 20.689426 16.414094 0.247620 1.892524 0.999338 51.813470 147.452355 0.482114 0.362092 -1.175350 -0.031688 -0.020786 0.022766 0.044209 0.082361 -0.016911 0.015678 -0.180206 0.186285 -0.155238 0.061767 0.093471 26.667594 30.580328 -1.038811 -1.010823 18.510636 6.989051 30.911817 3.829827 3 Fe 1.354756 16.060391 8.894302 0.944140 138.066343 0.27909347E+04 0.97930238E+05 20.692990 16.416465 0.247336 1.892336 0.999328 51.817741 147.473060 0.482057 0.362110 -1.175326 -0.031796 0.030249 0.006694 0.044394 -0.055967 -0.063261 -0.008994 -0.168536 0.221537 -0.155509 0.061360 0.094149 26.672930 30.586621 -0.351603 1.405024 21.760965 -8.868328 27.671203 3.829970 4 Fe 0.924445 7.821853 5.375264 0.944189 138.135921 0.27924950E+04 0.98002125E+05 20.702533 16.423265 0.242996 1.891105 0.999342 51.825500 147.524961 0.481843 0.362208 -1.175206 0.031991 0.008801 0.029696 0.044528 -0.026753 0.079206 -0.006697 -0.195965 0.136724 -0.154635 0.061240 0.093395 26.685733 30.602737 1.390180 -0.397236 33.887286 1.878360 15.567177 3.828143 5 Fe 3.203641 8.238539 3.519039 0.944088 138.030408 0.27901276E+04 0.97893853E+05 20.688590 16.413434 0.247812 1.892584 0.999338 51.813051 147.448786 0.482135 0.362081 -1.175361 0.031691 0.020761 -0.022754 0.044193 0.082321 -0.016931 0.015701 -0.180267 0.186245 -0.155232 0.061750 0.093483 26.666500 30.578844 -1.038812 -1.010805 18.509954 6.988786 30.910702 3.829821 6 Fe 5.482844 6.422658 4.086291 0.944114 138.066931 0.27909518E+04 0.97930905E+05 20.692914 16.416410 0.247398 1.892351 0.999328 51.818277 147.474230 0.482062 0.362106 -1.175331 0.031803 -0.030236 -0.006697 0.044391 -0.055918 -0.063362 -0.008997 -0.168560 0.221341 -0.155519 0.061368 0.094151 26.672811 30.586500 -0.351736 1.405131 21.760844 -8.868229 27.671091 3.829928 7 H 5.658351 4.342226 7.014712 0.133892 1.992753 0.17113881E+02 0.20065889E+03 2.502191 2.323829 -1.550926 2.115039 0.992950 4.209713 12.362799 0.441474 1.183290 -0.732070 -0.053781 0.015298 0.004045 0.056061 -0.010190 -0.008077 -0.000197 0.007358 -0.043863 -0.017461 -0.001960 0.019422 2.621938 3.415025 -0.269132 -0.151543 2.442222 -0.322063 2.008566 -0.000005 8 H 1.099940 11.398156 5.712759 0.133575 1.992158 0.17105068E+02 0.20049912E+03 2.499880 2.321784 -1.543486 2.117491 0.992968 4.209731 12.354950 0.442149 1.181816 -0.732410 -0.053838 -0.004182 -0.015252 0.056112 -0.001719 0.012937 0.007904 0.021018 -0.003024 -0.017344 -0.002209 0.019553 2.619400 3.411686 0.003440 0.308648 2.393393 0.348199 2.053121 -0.000006 9 H 3.379134 6.742666 0.253122 0.133475 1.993168 0.17114490E+02 0.20062095E+03 2.499671 2.321580 -1.543032 2.117314 0.992920 4.211087 12.356017 0.442445 1.180958 -0.732602 -0.053812 -0.011186 0.011250 0.056102 0.012072 -0.005022 -0.007866 0.021169 -0.002363 -0.017411 -0.002156 0.019567 2.619164 3.411477 0.265600 -0.157348 1.836497 -0.026780 2.609519 -0.000005 10 H 1.179249 18.140823 5.965881 0.133891 1.992807 0.17114461E+02 0.20066739E+03 2.502235 2.323867 -1.550952 2.115025 0.992949 4.209772 12.363028 0.441471 1.183288 -0.732070 0.053781 -0.015298 -0.004045 0.056061 -0.010190 -0.008076 -0.000197 0.007358 -0.043864 -0.017461 -0.001961 0.019422 2.621986 3.415093 -0.269141 -0.151545 2.442267 -0.322073 2.008597 -0.000006 11 H 5.737660 11.084893 7.267834 0.133577 1.992152 0.17105005E+02 0.20049819E+03 2.499876 2.321780 -1.543484 2.117492 0.992968 4.209719 12.354910 0.442149 1.181817 -0.732410 0.053838 0.004180 0.015253 0.056113 -0.001720 0.012938 0.007904 0.021019 -0.003028 -0.017345 -0.002209 0.019553 2.619395 3.411682 0.003443 0.308649 2.393385 0.348197 2.053118 -0.000006 12 H 3.458466 15.740383 12.727471 0.133477 1.993154 0.17114342E+02 0.20061877E+03 2.499657 2.321568 -1.543044 2.117309 0.992920 4.211079 12.355977 0.442447 1.180956 -0.732603 0.053812 0.011187 -0.011249 0.056102 0.012074 -0.005019 -0.007865 0.021168 -0.002363 -0.017412 -0.002154 0.019566 2.619149 3.411456 0.265597 -0.157343 1.836489 -0.026780 2.609502 -0.000005 13 C 4.043069 16.934232 8.022006 0.538895 30.916369 0.31577433E+03 0.68895454E+04 9.008471 6.259659 0.145970 2.085744 0.999755 23.453380 66.075494 0.603305 0.465324 -1.029650 -0.037174 -0.046011 0.043406 0.073369 -0.006816 0.058085 0.036617 -0.022369 0.140100 -0.074160 -0.011881 0.086040 11.852211 11.631367 0.434180 -1.863739 15.877620 -5.804124 8.047648 -0.019784 14 C 4.860160 17.730132 7.092596 -0.129904 46.452030 0.47678328E+03 0.11412486E+05 11.103181 7.212152 -0.027354 1.970578 0.999202 29.210689 83.335745 0.625470 0.409110 -1.074383 -0.034835 0.037286 -0.040108 0.064903 0.004428 0.021347 0.008890 -0.018705 -0.025504 -0.028526 0.005005 0.023521 15.626921 15.501293 1.002284 -2.807731 21.210890 -8.288284 10.168581 0.006681 15 C -0.568211 17.455839 6.942021 0.293651 38.239045 0.35173503E+03 0.78604061E+04 10.062234 6.419575 0.053421 2.034917 0.999654 25.324988 71.509694 0.623805 0.439368 -1.047649 0.049768 -0.086772 0.024726 0.103042 -0.023163 0.009738 0.012415 -0.027633 -0.002970 -0.033213 0.004368 0.028845 14.199059 12.695061 -1.753678 -0.394979 20.292026 -8.217710 9.610089 0.008123 16 C 6.738008 4.009477 6.840773 -0.183889 53.522702 0.54393363E+03 0.13502115E+05 12.186198 7.728360 -0.100668 1.920355 0.999626 31.561312 92.728074 0.599225 0.411775 -1.068966 0.018217 -0.061987 0.018992 0.067343 -0.000443 0.014743 0.016666 0.055120 0.025415 -0.038304 0.004718 0.033585 17.501189 13.451829 0.584227 -2.058564 26.944031 -11.075112 12.107706 0.011480 17 C 1.763872 13.468845 7.284709 0.539322 30.901910 0.31560779E+03 0.68850406E+04 9.006225 6.258360 0.149377 2.086903 0.999734 23.446001 66.051680 0.603313 0.465377 -1.029616 -0.036998 0.060145 0.017286 0.072699 0.053534 -0.023306 -0.043677 -0.035804 0.102293 -0.073999 -0.012013 0.086013 11.848884 11.629120 -1.831317 0.555326 15.026528 6.290081 8.891005 -0.019753 18 C 2.580966 12.266002 7.060145 -0.131459 46.561013 0.47799749E+03 0.11449506E+05 11.121364 7.222329 -0.028369 1.969708 0.999181 29.250656 83.494916 0.624863 0.409223 -1.074245 -0.035190 -0.053321 -0.012290 0.065057 0.016997 -0.015389 0.005089 0.005702 0.045317 -0.029280 0.005264 0.024015 15.655284 15.528382 -2.940271 0.535058 20.145608 8.943906 11.291863 0.006680 19 C 3.990196 12.272747 7.372977 0.294468 38.230217 0.35164479E+03 0.78580701E+04 10.061863 6.419459 0.053716 2.034956 0.999583 25.321213 71.503072 0.623692 0.439465 -1.047567 0.049597 0.063974 0.062547 0.102297 0.020154 0.014503 0.000476 -0.004749 0.062798 -0.032909 0.004675 0.028234 14.198704 12.694364 0.535435 1.716390 19.397052 8.734250 10.504697 0.008119 20 C 2.179598 11.413895 6.087898 -0.183543 53.435021 0.54299325E+03 0.13472041E+05 12.170956 7.719958 -0.095633 1.922202 0.999618 31.536316 92.611264 0.599792 0.411592 -1.069156 0.017859 0.048301 0.044020 0.067747 0.013404 -0.007033 -0.025856 0.041199 -0.023009 -0.039022 0.004542 0.034480 17.477573 13.434904 -2.073056 0.522290 25.372197 11.943902 13.625619 0.011498 21 C 6.322278 14.563020 10.654471 0.539974 30.891508 0.31549515E+03 0.68820280E+04 9.004387 6.257318 0.149076 2.086941 0.999780 23.442309 66.040459 0.603347 0.465388 -1.029601 -0.036211 -0.014465 -0.060890 0.072305 -0.046486 -0.035001 0.007453 -0.097407 -0.088165 -0.073755 -0.011923 0.085678 11.846021 11.626506 1.396231 1.307770 4.976702 -0.488346 18.934855 -0.019784 22 C 7.139373 14.969964 11.808445 -0.132590 46.593055 0.47836940E+03 0.11460239E+05 11.124154 7.223653 -0.027032 1.969982 0.999199 29.264897 83.532613 0.625020 0.409055 -1.074394 -0.034886 0.016458 0.052680 0.065292 -0.021360 -0.006877 -0.014271 -0.011302 -0.001026 -0.029130 0.004426 0.024704 15.660101 15.531043 1.933745 2.278519 5.760977 -0.639105 25.688284 0.006681 23 C 1.711001 15.237512 11.646188 0.294082 38.252992 0.35188151E+03 0.78645731E+04 10.064410 6.420727 0.056536 2.035771 0.999576 25.332160 71.536242 0.623769 0.439343 -1.047654 0.049621 0.021600 -0.086365 0.101920 0.002940 -0.024983 -0.012775 -0.026548 -0.001509 -0.033215 0.004568 0.028647 14.203012 12.697033 1.218938 -1.322076 5.164950 -0.517198 24.747054 0.008122 24 C 4.458791 7.059677 0.051922 -0.182666 53.388335 0.54239544E+03 0.13453572E+05 12.165322 7.716506 -0.096401 1.922086 0.999653 31.517470 92.544951 0.599830 0.411677 -1.069096 0.017870 0.014615 -0.064308 0.068326 -0.012691 -0.007596 0.008527 0.010704 -0.108916 -0.038242 0.004565 0.033677 17.469458 13.427948 1.488140 1.532120 6.216084 -0.886077 32.764342 0.011473 25 C 2.794531 5.548817 4.958587 0.538881 30.916305 0.31577356E+03 0.68895256E+04 9.008465 6.259655 0.145950 2.085740 0.999755 23.453371 66.075491 0.603304 0.465325 -1.029650 0.037170 0.046017 -0.043406 0.073371 -0.006816 0.058089 0.036613 -0.022364 0.140106 -0.074160 -0.011882 0.086042 11.852204 11.631327 0.434193 -1.863737 15.877641 -5.804129 8.047644 -0.019795 26 C 1.977440 4.752917 5.887997 -0.129901 46.451753 0.47677938E+03 0.11412370E+05 11.103148 7.212128 -0.027360 1.970579 0.999202 29.210547 83.335263 0.625471 0.409111 -1.074383 0.034837 -0.037283 0.040111 0.064904 0.004427 0.021349 0.008890 -0.018707 -0.025493 -0.028528 0.005006 0.023521 15.626885 15.501182 1.002251 -2.807691 21.210912 -8.288292 10.168560 0.006678 27 C 7.405811 5.027210 6.038572 0.293644 38.238691 0.35173146E+03 0.78603049E+04 10.062172 6.419541 0.053413 2.034918 0.999654 25.324855 71.509175 0.623807 0.439368 -1.047649 -0.049770 0.086776 -0.024726 0.103046 -0.023163 0.009736 0.012416 -0.027632 -0.002968 -0.033212 0.004367 0.028845 14.198962 12.694967 -1.753664 -0.394975 20.291888 -8.217654 9.610031 0.008129 28 C 0.099592 18.473572 6.139820 -0.183897 53.523378 0.54394083E+03 0.13502343E+05 12.186296 7.728411 -0.100689 1.920345 0.999626 31.561577 92.729135 0.599223 0.411775 -1.068966 -0.018217 0.061990 -0.018990 0.067344 -0.000442 0.014741 0.016667 0.055121 0.025412 -0.038304 0.004719 0.033584 17.501342 13.451951 0.584202 -2.058567 26.944275 -11.075210 12.107798 0.011483 29 C 5.073728 9.014204 5.695884 0.539316 30.901377 0.31560212E+03 0.68848854E+04 9.006125 6.258305 0.149371 2.086906 0.999734 23.445794 66.050930 0.603315 0.465377 -1.029616 0.036995 -0.060146 -0.017291 0.072699 0.053534 -0.023303 -0.043678 -0.035805 0.102296 -0.074000 -0.012012 0.086012 11.848723 11.628987 -1.831284 0.555324 15.026296 6.289969 8.890886 -0.019780 30 C 4.256634 10.217047 5.920448 -0.131462 46.560931 0.47799627E+03 0.11449472E+05 11.121370 7.222333 -0.028376 1.969708 0.999181 29.250583 83.494763 0.624861 0.409225 -1.074244 0.035190 0.053317 0.012290 0.065055 0.017000 -0.015392 0.005086 0.005699 0.045328 -0.029284 0.005263 0.024021 15.655285 15.528385 -2.940230 0.535079 20.145602 8.943912 11.291870 0.006686 31 C 2.847404 10.210302 5.607616 0.294454 38.230142 0.35164315E+03 0.78580286E+04 10.061862 6.419450 0.053690 2.034951 0.999583 25.321226 71.503216 0.623692 0.439465 -1.047566 -0.049600 -0.063981 -0.062547 0.102303 0.020152 0.014505 0.000477 -0.004746 0.062799 -0.032908 0.004672 0.028236 14.198714 12.694354 0.535411 1.716371 19.397095 8.734258 10.504692 0.008114 32 C 4.658002 11.069154 6.892695 -0.183546 53.434918 0.54299397E+03 0.13472061E+05 12.170928 7.719958 -0.095638 1.922199 0.999618 31.536345 92.611312 0.599792 0.411591 -1.069157 -0.017862 -0.048303 -0.044014 0.067746 0.013401 -0.007034 -0.025855 0.041199 -0.023010 -0.039021 0.004542 0.034479 17.477486 13.434897 -2.073005 0.522321 25.372004 11.943810 13.625556 0.011493 33 C 0.515322 7.920029 2.326122 0.539976 30.890206 0.31548114E+03 0.68816367E+04 9.004111 6.257159 0.149182 2.086985 0.999780 23.441751 66.038186 0.603359 0.465385 -1.029604 0.036213 0.014466 0.060894 0.072310 -0.046485 -0.035005 0.007455 -0.097422 -0.088181 -0.073762 -0.011924 0.085686 11.845614 11.626115 1.396181 1.307686 4.976568 -0.488329 18.934159 -0.019770 34 C -0.301773 7.513085 1.172148 -0.132601 46.592495 0.47836406E+03 0.11460070E+05 11.124051 7.223604 -0.026984 1.970001 0.999200 29.264697 83.531682 0.625024 0.409054 -1.074395 0.034888 -0.016466 -0.052683 0.065298 -0.021361 -0.006879 -0.014266 -0.011308 -0.001032 -0.029129 0.004425 0.024704 15.659930 15.530894 1.933726 2.278462 5.760926 -0.639102 25.687971 0.006679 35 C 5.126599 7.245537 1.334405 0.294078 38.252552 0.35187677E+03 0.78644384E+04 10.064332 6.420682 0.056536 2.035774 0.999576 25.331985 71.535545 0.623772 0.439342 -1.047654 -0.049622 -0.021606 0.086368 0.101925 0.002940 -0.024984 -0.012773 -0.026550 -0.001521 -0.033217 0.004572 0.028645 14.202903 12.696907 1.218924 -1.322070 5.164915 -0.517189 24.746886 0.008126 36 C 2.378809 15.423372 12.928671 -0.182680 53.388863 0.54240265E+03 0.13453793E+05 12.165381 7.716548 -0.096415 1.922078 0.999653 31.517713 92.545757 0.599829 0.411676 -1.069096 -0.017870 -0.014623 0.064310 0.068330 -0.012685 -0.007592 0.008526 0.010705 -0.108918 -0.038241 0.004571 0.033670 17.469524 13.428037 1.488148 1.532175 6.216108 -0.886072 32.764427 0.011478 37 O 4.447857 15.747127 8.364694 -0.520630 45.681407 0.61442962E+03 0.15329804E+05 10.215323 7.676142 -0.184066 1.981277 0.998342 28.261495 76.621277 0.682647 0.359621 -1.134202 -0.009386 0.048428 -0.005856 0.049676 0.005300 0.040861 0.025248 -0.039658 0.087857 -0.055152 -0.005444 0.060596 13.174528 11.395502 -1.353358 -0.588417 19.685158 -5.152603 8.442922 0.054799 38 O 2.717942 17.530033 7.968786 -0.542012 36.653418 0.55083287E+03 0.13244007E+05 8.694420 7.159682 0.534441 2.212239 0.996983 27.849998 71.816108 0.729974 0.348979 -1.153862 0.011995 0.049743 -0.068386 0.085410 -0.053188 0.033974 -0.002925 0.104413 -0.149456 -0.063910 -0.042310 0.106220 10.222396 15.150195 0.278070 -1.629688 8.934048 -2.463356 6.582946 0.036898 39 O -0.009577 16.365411 7.343121 -0.534544 50.226031 0.57602153E+03 0.14148011E+05 10.907519 7.416217 -0.217196 1.966046 0.998099 28.329623 76.321396 0.696453 0.358061 -1.134911 -0.036183 0.095122 -0.043871 0.110825 -0.014856 0.011550 -0.015700 -0.031939 0.017879 -0.025841 -0.006611 0.032452 15.384678 11.624823 -4.570580 3.111792 23.355669 -8.958123 11.173541 0.072514 40 O 2.168658 14.359174 8.141428 -0.519687 45.597630 0.61314029E+03 0.15288421E+05 10.200975 7.666509 -0.179217 1.983091 0.998418 28.232793 76.501068 0.683340 0.359473 -1.134407 -0.009306 -0.029847 -0.038575 0.049653 0.032393 -0.024665 -0.022930 -0.035761 0.097547 -0.054513 -0.005413 0.059927 13.154774 11.376207 0.168000 1.463768 15.692817 7.433047 12.395297 0.054780 41 O 0.438744 13.124855 6.795340 -0.542254 36.678206 0.55127234E+03 0.13257445E+05 8.698817 7.162946 0.530778 2.211045 0.996965 27.857895 71.848293 0.729733 0.349019 -1.153809 0.011613 -0.084213 -0.008823 0.085467 0.055984 0.029186 0.011587 0.118086 -0.104780 -0.063902 -0.041932 0.105834 10.227971 15.160009 -1.553079 0.573674 9.308342 2.250677 6.215563 0.036852 42 O 4.548828 13.165324 8.116765 -0.534136 50.199310 0.57567830E+03 0.14137547E+05 10.904445 7.414460 -0.218703 1.965843 0.998160 28.320677 76.293087 0.696468 0.358105 -1.134871 -0.036209 -0.085300 -0.060327 0.110573 0.017598 0.007053 0.011118 -0.040228 -0.005770 -0.026108 -0.006419 0.032527 15.379666 11.622347 4.980265 2.402839 21.968311 9.750266 12.548339 0.072403 43 O 6.727061 14.859797 9.455064 -0.520047 45.647315 0.61389371E+03 0.15313049E+05 10.210880 7.673187 -0.183080 1.981631 0.998402 28.247918 76.575294 0.682728 0.359658 -1.134177 -0.009480 -0.018709 0.044327 0.049039 -0.037754 -0.015567 -0.002037 -0.079453 -0.031975 -0.054741 -0.005612 0.060353 13.168624 11.389036 1.185173 -0.876165 6.788585 -2.290952 21.328251 0.054843 44 O 4.997152 14.311210 11.197060 -0.542024 36.659784 0.55095268E+03 0.13247921E+05 8.696429 7.161320 0.532923 2.211947 0.997052 27.850198 71.824970 0.729742 0.349062 -1.153766 0.011922 0.034597 0.077289 0.085514 -0.002567 -0.063021 -0.008512 0.123722 -0.089293 -0.063664 -0.042344 0.106008 10.224670 15.155352 1.272912 1.056445 5.038451 0.213408 10.480206 0.036923 45 O 2.269631 15.435363 10.501300 -0.534109 50.242264 0.57619269E+03 0.14153931E+05 10.911896 7.418861 -0.222664 1.964404 0.998148 28.331676 76.343267 0.696079 0.358210 -1.134740 -0.036121 -0.009534 0.104284 0.110773 -0.002437 -0.018680 0.004600 -0.012578 0.074081 -0.025602 -0.006727 0.032329 15.391247 11.631789 -0.409499 -5.519240 6.463299 -0.797289 28.078654 0.072432 46 O 2.389743 6.735922 4.615899 -0.520695 45.683955 0.61446894E+03 0.15331051E+05 10.215737 7.676419 -0.184093 1.981254 0.998342 28.262396 76.624725 0.682630 0.359624 -1.134199 0.009390 -0.048438 0.005856 0.049686 0.005309 0.040865 0.025252 -0.039651 0.087849 -0.055151 -0.005451 0.060602 13.175116 11.396037 -1.353347 -0.588490 19.686069 -5.152848 8.443242 0.054793 47 O 4.119658 4.953016 5.011807 -0.541976 36.652231 0.55081254E+03 0.13243384E+05 8.694192 7.159518 0.534468 2.212253 0.996982 27.849692 71.814728 0.729988 0.348976 -1.153866 -0.011993 -0.049743 0.068388 0.085411 -0.053186 0.033974 -0.002928 0.104413 -0.149466 -0.063909 -0.042312 0.106221 10.222099 15.149715 0.278024 -1.629612 8.933811 -2.463266 6.582771 0.036901 48 O 6.847177 6.117638 5.637472 -0.534585 50.227371 0.57603847E+03 0.14148537E+05 10.907722 7.416337 -0.217162 1.966051 0.998099 28.330040 76.322929 0.696446 0.358062 -1.134910 0.036181 -0.095120 0.043876 0.110825 -0.014858 0.011541 -0.015700 -0.031937 0.017874 -0.025836 -0.006612 0.032448 15.384986 11.625068 -4.570662 3.111856 23.356137 -8.958328 11.173754 0.072509 49 O 4.668942 8.123875 4.839165 -0.519747 45.599790 0.61317426E+03 0.15289506E+05 10.201352 7.666768 -0.179284 1.983061 0.998418 28.233532 76.504083 0.683321 0.359478 -1.134401 0.009306 0.029848 0.038583 0.049660 0.032397 -0.024676 -0.022930 -0.035762 0.097535 -0.054518 -0.005415 0.059933 13.155291 11.376726 0.167944 1.463801 15.693390 7.433349 12.395756 0.054779 50 O 6.398856 9.358194 6.185253 -0.542252 36.677513 0.55126052E+03 0.13257081E+05 8.698683 7.162850 0.530863 2.211073 0.996965 27.857752 71.847549 0.729741 0.349017 -1.153812 -0.011606 0.084210 0.008834 0.085464 0.055988 0.029188 0.011582 0.118087 -0.104761 -0.063908 -0.041926 0.105834 10.227793 15.159755 -1.553011 0.573686 9.308157 2.250620 6.215468 0.036852 51 O 2.288772 9.317725 4.863828 -0.534194 50.202656 0.57571913E+03 0.14138822E+05 10.904967 7.414759 -0.218853 1.965782 0.998160 28.321631 76.296788 0.696448 0.358109 -1.134866 0.036210 0.085306 0.060329 0.110579 0.017590 0.007062 0.011115 -0.040222 -0.005785 -0.026100 -0.006421 0.032522 15.380491 11.622922 4.980520 2.402942 21.969602 9.750856 12.548949 0.072403 52 O 0.110539 7.623252 3.525529 -0.520069 45.647597 0.61389943E+03 0.15313231E+05 10.210946 7.673243 -0.183158 1.981607 0.998401 28.248009 76.575693 0.682723 0.359660 -1.134175 0.009476 0.018703 -0.044334 0.049042 -0.037752 -0.015570 -0.002041 -0.079460 -0.032000 -0.054742 -0.005616 0.060358 13.168703 11.389157 1.185179 -0.876138 6.788617 -2.290965 21.328335 0.054842 53 O 1.840448 8.171839 1.783533 -0.542078 36.660265 0.55096100E+03 0.13248183E+05 8.696564 7.161423 0.532855 2.211929 0.997052 27.850213 71.825380 0.729729 0.349067 -1.153761 -0.011911 -0.034591 -0.077292 0.085513 -0.002570 -0.063031 -0.008518 0.123679 -0.089322 -0.063678 -0.042322 0.106000 10.224844 15.155590 1.272930 1.056505 5.038514 0.213416 10.480426 0.036921 54 O 4.567969 7.047686 2.479293 -0.534161 50.244118 0.57621596E+03 0.14154644E+05 10.912143 7.419000 -0.222595 1.964416 0.998149 28.332288 76.345282 0.696074 0.358209 -1.134741 0.036117 0.009524 -0.104288 0.110775 -0.002421 -0.018682 0.004605 -0.012570 0.074062 -0.025596 -0.006729 0.032325 15.391648 11.632055 -0.409519 -5.519372 6.463424 -0.797277 28.079465 0.072424 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.999721 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= 181588 The rms potential error without charges in kcal/mol is= 2.49752 The rms potential error with partial charges in kcal/mol is= 0.44180 The RRMSE value at monopole order= 0.17689 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43171 The RRMSE value at monopole order with cloud penetration is= 0.17285 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37176 The RRMSE value at dipole order= 0.14885 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34945 The RRMSE value at dipole order with cloud penetration= 0.13992 ****************************************************** 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.