74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.954400 0.000000 0.000000 }, { 2.754410 11.387105 0.000000 }, { 0.699883 5.289354 12.424325 }] Eu 7.404917 0.327521 0.058643 1.443037 Eu 6.003776 16.348938 12.365682 1.443039 H 6.283784 7.277832 6.955137 0.083931 H 5.676746 6.927547 9.146788 0.130920 H 2.442319 9.194742 8.446056 0.136554 H 4.048276 9.490538 4.254089 0.134370 H 10.776148 11.783621 3.667661 0.128090 H 10.327105 11.617043 5.900312 0.090378 H 8.700803 4.032052 6.916622 0.091645 H 8.043219 4.636639 9.018818 0.119876 H 7.186805 14.500232 8.211236 0.134213 H 7.124909 9.398627 5.469188 0.083933 H 7.731947 9.748912 3.277537 0.130923 H 10.966374 7.481717 3.978269 0.136565 H 9.360417 7.185921 8.170236 0.134371 H 2.632545 4.892838 8.756664 0.128091 H 3.081588 5.059416 6.524013 0.090380 H 4.707890 12.644407 5.507703 0.091645 H 5.365474 12.039820 3.405507 0.119876 H 6.221888 2.176227 4.213089 0.134212 C 3.490653 7.763052 10.451342 0.551216 C 5.499525 7.671440 7.264503 0.092301 C 5.143586 7.442295 8.585209 -0.147731 C 3.971611 8.004989 9.034969 0.026044 C 3.232325 8.792884 8.162782 -0.184754 C 3.683783 8.974820 6.875621 0.179092 C 2.913395 9.809586 5.910251 0.167706 C 3.285982 9.922172 4.567182 -0.177392 C 2.517814 10.672453 3.713631 0.013298 C 11.338394 11.293029 4.221786 -0.149239 C 11.065887 11.165721 5.562370 0.085370 C 2.862655 10.834673 2.262470 0.633892 C 8.416131 15.704701 10.232674 0.632141 C 7.823683 3.858612 7.172563 0.085258 C 7.444590 4.215771 8.444814 -0.150001 C 6.160817 3.937275 8.849847 0.019138 C 8.060345 14.697342 7.962750 -0.185081 C 5.766820 2.980613 6.701681 0.171931 C 9.918040 8.913407 1.972983 0.551186 C 7.909168 9.005019 5.159822 0.092295 C 8.265107 9.234164 3.839116 -0.147732 C 9.437082 8.671470 3.389356 0.026050 C 10.176368 7.883575 4.261543 -0.184754 C 9.724910 7.701639 5.548704 0.179090 C 10.495298 6.866873 6.514074 0.167704 C 10.122711 6.754287 7.857143 -0.177390 C 10.890879 6.004006 8.710694 0.013297 C 2.070299 5.383430 8.202539 -0.149238 C 2.342806 5.510738 6.861955 0.085368 C 10.546038 5.841786 10.161855 0.633898 C 4.992562 0.971758 2.191651 0.632138 C 5.585010 12.817847 5.251762 0.085259 C 5.964103 12.460688 3.979511 -0.150003 C 7.247876 12.739184 3.574478 0.019138 C 5.348348 1.979117 4.461575 -0.185081 C 7.641873 13.695846 5.722644 0.171932 N 4.800751 8.411105 6.404740 -0.261856 N 11.783504 10.446142 6.399770 -0.253211 N 7.017541 3.280091 6.281739 -0.269983 N 8.607942 8.265354 6.019585 -0.261855 N 1.625189 6.230317 6.024555 -0.253209 N 6.391152 13.396368 6.142586 -0.269983 O 4.075036 6.846478 11.096165 -0.535380 O 2.552357 8.462715 10.891163 -0.370230 O 4.005313 10.476960 1.882285 -0.617579 O 11.955333 11.361867 1.510798 -0.629444 O 7.207122 15.527228 10.455069 -0.592095 O 6.488789 4.784546 11.035285 -0.626449 O 9.333657 9.829981 1.328160 -0.535363 O 10.856336 8.213744 1.533162 -0.370200 O 9.403380 6.199499 10.542040 -0.617581 O 1.453360 5.314592 10.913527 -0.629443 O 6.201571 1.149231 1.969256 -0.592089 O 6.919904 11.891913 1.389040 -0.626446 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 Eu 7.404917 0.327521 0.058643 1.443037 213.333914 0.48484657E+04 0.18819105E+06 24.888423 19.941246 0.395383 1.841820 0.998601 90.331392 239.485041 0.513074 0.307561 -1.270638 -0.006657 0.014305 0.004251 0.016340 -0.054448 0.059241 0.025672 -0.306745 -0.374086 -0.176798 -0.048987 0.225785 30.587060 30.910432 1.885381 0.690387 17.062423 -3.948182 43.788325 -0.000477 2 Eu 6.003776 16.348938 12.365682 1.443039 213.335636 0.48485136E+04 0.18819343E+06 24.888592 19.941379 0.395354 1.841812 0.998601 90.331541 239.485993 0.513071 0.307562 -1.270637 0.006653 -0.014314 -0.004246 0.016345 -0.054446 0.059241 0.025665 -0.306754 -0.374095 -0.176798 -0.048991 0.225789 30.587276 30.910599 1.885382 0.690308 17.062547 -3.948245 43.788682 -0.000482 3 H 6.283784 7.277832 6.955137 0.083931 1.302093 0.92771533E+01 0.94468849E+02 1.956423 1.766971 -1.211874 2.289483 0.995364 3.788008 10.784447 0.476603 1.262047 -0.711720 0.033763 -0.020130 -0.014770 0.041991 -0.015056 -0.001793 -0.000551 -0.004376 0.031853 -0.020617 0.009453 0.011165 2.070708 2.777253 -0.459917 -0.445897 1.784814 0.048941 1.650056 0.001925 4 H 5.676746 6.927547 9.146788 0.130920 1.054269 0.75794912E+01 0.74012291E+02 1.762459 1.649539 -1.150633 2.346541 0.996064 3.553317 10.188529 0.465936 1.346221 -0.694329 0.021973 -0.017879 0.024133 0.037214 -0.007960 0.002790 -0.004016 0.013233 0.004035 -0.011523 0.000032 0.011491 1.825847 1.819867 -0.397226 0.299469 1.820214 -0.408839 1.837460 0.000749 5 H 2.442319 9.194742 8.446056 0.136554 1.307215 0.10581077E+02 0.11137582E+03 1.967129 1.898749 -1.576468 2.144131 0.991971 3.764719 10.906039 0.455416 1.277723 -0.709350 -0.029558 0.014377 0.017724 0.037343 -0.000400 -0.012224 0.009636 0.014990 -0.010144 -0.017035 -0.000945 0.017980 1.969543 2.223052 -0.339804 -0.141256 1.832023 -0.052478 1.853554 0.002667 6 H 4.048276 9.490538 4.254089 0.134370 1.264821 0.98895414E+01 0.10247145E+03 1.935991 1.843984 -1.424859 2.209257 0.994667 3.698440 10.670449 0.458469 1.289345 -0.706925 0.026114 -0.016933 -0.018874 0.036399 -0.001319 -0.009540 0.010507 0.005719 -0.013151 -0.015470 0.000934 0.014535 1.967108 2.355721 -0.319084 -0.160005 1.754255 -0.059300 1.791347 0.001194 7 H 10.776148 11.783621 3.667661 0.128090 1.087786 0.79436172E+01 0.78864257E+02 1.825484 1.707112 -1.316355 2.262070 0.994331 3.760779 11.046523 0.448443 1.375742 -0.687237 -0.021776 0.019599 -0.021512 0.036347 -0.007086 -0.001262 -0.004682 0.001359 -0.007298 -0.008907 0.000082 0.008825 1.894441 2.054257 -0.429654 0.366371 1.744255 -0.280566 1.884810 0.000438 8 H 10.327105 11.617043 5.900312 0.090378 1.249966 0.89051877E+01 0.89902479E+02 1.932152 1.754795 -0.966000 2.416685 0.997163 3.630625 10.346047 0.467882 1.296704 -0.705781 -0.034433 0.020593 0.018529 0.044193 -0.011913 -0.007920 -0.000626 0.014663 0.030415 -0.019743 0.003273 0.016470 2.042554 2.445356 -0.697640 -0.322891 2.046945 0.250641 1.635361 0.001247 9 H 8.700803 4.032052 6.916622 0.091645 1.207806 0.84556632E+01 0.83554496E+02 1.829575 1.665984 -0.817311 2.486478 0.999122 3.444299 9.445210 0.503568 1.230908 -0.721119 0.042817 0.006197 -0.012924 0.045152 0.003383 -0.006777 0.004669 0.026825 0.013894 -0.017579 0.002201 0.015378 1.921792 2.681647 0.349586 -0.283614 1.589523 0.003906 1.494205 0.000608 10 H 8.043219 4.636639 9.018818 0.119876 1.095837 0.77768316E+01 0.76279607E+02 1.779882 1.645712 -1.348253 2.234953 0.994638 3.716708 10.612915 0.478150 1.305978 -0.700986 0.022348 0.014206 0.020547 0.033517 0.001718 0.002903 0.001243 0.014873 -0.008661 -0.006464 -0.003336 0.009800 1.862871 2.082862 0.419340 0.408402 1.636772 0.320906 1.868979 0.000292 11 H 7.186805 14.500232 8.211236 0.134213 1.308653 0.10173256E+02 0.10600180E+03 1.960121 1.852257 -1.565560 2.144638 0.992572 3.777029 10.874835 0.464814 1.264660 -0.711404 -0.030716 -0.005924 0.015263 0.034807 -0.003627 -0.010934 -0.008835 0.008975 -0.016215 -0.017459 0.003811 0.013648 2.002422 2.460280 0.106029 -0.134056 1.723173 0.159121 1.823814 0.000718 12 H 7.124909 9.398627 5.469188 0.083933 1.302093 0.92771569E+01 0.94468906E+02 1.956423 1.766972 -1.211893 2.289475 0.995364 3.788009 10.784455 0.476603 1.262047 -0.711720 -0.033762 0.020130 0.014771 0.041991 -0.015056 -0.001793 -0.000551 -0.004376 0.031854 -0.020618 0.009453 0.011165 2.070709 2.777254 -0.459918 -0.445896 1.784815 0.048940 1.650057 0.001924 13 H 7.731947 9.748912 3.277537 0.130923 1.054230 0.75791504E+01 0.74008204E+02 1.762427 1.649511 -1.150556 2.346583 0.996065 3.553243 10.188298 0.465935 1.346236 -0.694327 -0.021971 0.017880 -0.024135 0.037215 -0.007960 0.002788 -0.004018 0.013234 0.004044 -0.011525 0.000036 0.011489 1.825813 1.819831 -0.397213 0.299460 1.820179 -0.408827 1.837427 0.000750 14 H 10.966374 7.481717 3.978269 0.136565 1.307059 0.10579450E+02 0.11135428E+03 1.966971 1.898604 -1.576306 2.144220 0.991972 3.764445 10.904986 0.455434 1.277724 -0.709351 0.029559 -0.014376 -0.017727 0.037345 -0.000401 -0.012226 0.009635 0.014990 -0.010121 -0.017033 -0.000949 0.017982 1.969384 2.222866 -0.339762 -0.141242 1.831881 -0.052466 1.853405 0.002671 15 H 9.360417 7.185921 8.170236 0.134371 1.264804 0.98893821E+01 0.10246942E+03 1.935978 1.843972 -1.424844 2.209266 0.994667 3.698414 10.670366 0.458469 1.289350 -0.706924 -0.026114 0.016933 0.018875 0.036399 -0.001319 -0.009539 0.010506 0.005719 -0.013151 -0.015469 0.000934 0.014535 1.967095 2.355706 -0.319081 -0.160003 1.754244 -0.059299 1.791334 0.001191 16 H 2.632545 4.892838 8.756664 0.128091 1.087786 0.79436257E+01 0.78864387E+02 1.825486 1.707114 -1.316356 2.262069 0.994331 3.760785 11.046555 0.448442 1.375744 -0.687237 0.021777 -0.019599 0.021513 0.036347 -0.007086 -0.001261 -0.004682 0.001358 -0.007298 -0.008907 0.000082 0.008825 1.894443 2.054260 -0.429654 0.366371 1.744257 -0.280566 1.884812 0.000438 17 H 3.081588 5.059416 6.524013 0.090380 1.249962 0.89051516E+01 0.89902010E+02 1.932147 1.754791 -0.966001 2.416684 0.997163 3.630614 10.346005 0.467883 1.296703 -0.705782 0.034433 -0.020593 -0.018529 0.044193 -0.011913 -0.007920 -0.000626 0.014663 0.030415 -0.019743 0.003274 0.016470 2.042548 2.445349 -0.697638 -0.322891 2.046939 0.250641 1.635357 0.001249 18 H 4.707890 12.644407 5.507703 0.091645 1.207805 0.84556537E+01 0.83554391E+02 1.829575 1.665984 -0.817311 2.486478 0.999122 3.444298 9.445211 0.503568 1.230909 -0.721118 -0.042817 -0.006197 0.012924 0.045153 0.003383 -0.006777 0.004669 0.026826 0.013894 -0.017579 0.002201 0.015378 1.921792 2.681647 0.349586 -0.283614 1.589523 0.003906 1.494205 0.000609 19 H 5.365474 12.039820 3.405507 0.119876 1.095834 0.77768047E+01 0.76279276E+02 1.779879 1.645709 -1.348251 2.234955 0.994638 3.716701 10.612890 0.478150 1.305979 -0.700986 -0.022348 -0.014206 -0.020547 0.033517 0.001718 0.002903 0.001243 0.014873 -0.008661 -0.006464 -0.003336 0.009800 1.862868 2.082858 0.419339 0.408401 1.636769 0.320905 1.868977 0.000292 20 H 6.221888 2.176227 4.213089 0.134212 1.308654 0.10173267E+02 0.10600195E+03 1.960123 1.852259 -1.565559 2.144638 0.992572 3.777029 10.874841 0.464813 1.264662 -0.711404 0.030716 0.005924 -0.015263 0.034807 -0.003627 -0.010934 -0.008835 0.008975 -0.016215 -0.017459 0.003811 0.013648 2.002425 2.460284 0.106029 -0.134056 1.723175 0.159121 1.823816 0.000719 21 C 3.490653 7.763052 10.451342 0.551216 23.336524 0.27200414E+03 0.57367480E+04 7.495732 5.856196 -0.147311 2.004960 0.999114 22.732171 63.670488 0.614227 0.472810 -1.022069 0.003028 -0.014013 0.056766 0.058548 0.061298 0.047570 0.035120 0.016766 -0.123237 -0.065516 -0.040525 0.106041 8.521613 6.695509 -1.791938 -1.018383 7.376571 -2.454197 11.492760 -0.006477 22 C 5.499525 7.671440 7.264503 0.092301 27.111283 0.33574972E+03 0.74336795E+04 7.952365 6.188240 0.011600 2.017274 0.999306 26.318847 74.534473 0.646797 0.427710 -1.052268 -0.030918 0.027894 -0.008623 0.042525 0.016083 0.001413 0.031239 -0.022314 -0.101791 -0.047403 0.000481 0.046921 8.972798 10.588930 -2.945882 -0.958091 7.202856 -2.255695 9.126608 0.006235 23 C 5.143586 7.442295 8.585209 -0.147731 30.658926 0.43504146E+03 0.10267974E+05 8.612582 7.047080 0.067836 2.001729 0.999264 29.493207 86.002333 0.606224 0.428074 -1.052924 -0.006684 0.009626 0.004869 0.012690 0.016145 0.019565 0.002788 -0.018183 -0.039148 -0.029510 0.000316 0.029193 9.417064 9.985872 -2.551290 -1.270782 7.304665 -2.372336 10.960654 0.013258 24 C 3.971611 8.004989 9.034969 0.026044 33.781642 0.42251116E+03 0.98095793E+04 9.123671 6.866395 0.003722 2.012086 0.999262 26.752778 75.096930 0.630439 0.418457 -1.068644 0.013325 0.010220 -0.036509 0.040186 0.005830 0.018053 0.010147 -0.034577 -0.070636 -0.035211 0.001867 0.033344 10.892680 9.451318 -2.266218 -0.841660 7.972090 -4.101742 15.254632 0.010667 25 C 3.232325 8.792884 8.162782 -0.184754 34.695668 0.46761373E+03 0.11306293E+05 9.524739 7.408478 -0.368862 1.851703 0.998140 31.192815 93.908464 0.575534 0.440151 -1.039290 0.012375 -0.002552 0.016990 0.021174 0.040935 0.003256 0.045320 -0.031212 -0.117004 -0.064290 -0.012850 0.077141 11.065303 8.955877 -2.464152 0.973873 9.201622 -5.276558 15.038410 0.009511 26 C 3.683783 8.974820 6.875621 0.179092 35.018183 0.38097607E+03 0.86896125E+04 9.638053 6.697593 -0.293731 1.928275 0.999209 26.002957 74.291248 0.608180 0.441541 -1.045869 0.028677 -0.019386 0.005579 0.035061 0.021671 0.021044 0.014848 -0.026557 -0.046182 -0.032187 -0.010552 0.042739 12.266945 11.592179 -4.614686 2.534525 10.679884 -6.238942 14.528771 0.005634 27 C 2.913395 9.809586 5.910251 0.167706 36.069911 0.40136191E+03 0.92664429E+04 9.848400 6.882898 -0.278903 1.931251 0.999154 26.269796 75.292155 0.599365 0.442627 -1.046155 -0.028766 0.015302 -0.004206 0.032853 0.020062 0.014017 0.007544 -0.017350 -0.045431 -0.024433 -0.009123 0.033556 12.584853 11.426524 -4.936273 3.262153 11.130489 -6.368604 15.197547 0.005664 28 C 3.285982 9.922172 4.567182 -0.177392 34.770103 0.46264850E+03 0.11137652E+05 9.482896 7.330551 -0.176576 1.914760 0.998759 30.803998 92.028588 0.584131 0.435565 -1.043771 -0.017513 -0.002114 -0.017950 0.025167 0.037536 -0.004117 0.036608 -0.041660 -0.108761 -0.058187 -0.011482 0.069669 11.061403 10.030100 -2.417743 1.375099 8.286870 -4.608846 14.867240 0.008582 29 C 2.517814 10.672453 3.713631 0.013298 35.272832 0.42853939E+03 0.99971577E+04 9.427599 6.941776 0.061190 2.035772 0.999404 26.803018 75.722130 0.622642 0.421679 -1.065282 -0.007048 -0.012871 0.041300 0.043829 0.011062 0.010374 0.009790 -0.010969 -0.115152 -0.041272 0.007096 0.034177 11.448491 10.626169 -2.268895 -0.473678 7.186046 -3.264941 16.533257 0.001296 30 C 11.338394 11.293029 4.221786 -0.149239 31.074244 0.45745469E+03 0.10973649E+05 8.812661 7.312538 -0.172224 1.922005 0.998600 30.225002 89.926440 0.582484 0.438348 -1.042863 0.011433 -0.008858 -0.002228 0.014633 0.014202 0.013124 -0.004329 -0.026409 -0.068384 -0.031038 0.000215 0.030823 9.612998 10.613427 -2.797464 -0.721197 6.798480 -1.037792 11.427087 0.006503 31 C 11.065887 11.165721 5.562370 0.085370 26.173490 0.33459045E+03 0.74191063E+04 7.818308 6.209678 -0.048875 1.999726 0.998617 26.501753 75.690148 0.639164 0.432171 -1.047067 0.027323 -0.024418 0.011606 0.038438 0.022324 -0.006329 0.023123 0.004323 -0.104633 -0.047086 0.005452 0.041634 8.752029 9.556406 -3.860149 0.155634 7.809445 -1.180837 8.890235 0.002900 32 C 2.862655 10.834673 2.262470 0.633892 23.991703 0.24906963E+03 0.51568612E+04 7.722564 5.655306 -0.185829 2.004276 0.999158 22.017137 61.811525 0.614354 0.481529 -1.013814 0.014956 0.003265 -0.066165 0.067913 0.037268 0.013376 0.027667 -0.117857 -0.176669 -0.065514 -0.039269 0.104783 9.180114 10.364137 -0.808795 -0.599525 4.710547 -1.757367 12.465658 0.000836 33 C 8.416131 15.704701 10.232674 0.632141 23.252375 0.23988594E+03 0.49189337E+04 7.536105 5.532671 -0.178672 2.008571 0.998918 21.851201 60.995015 0.624229 0.478516 -1.015685 -0.022004 0.013633 0.067736 0.072513 -0.028916 0.019740 -0.047586 -0.129542 -0.125737 -0.064428 -0.044531 0.108958 9.003202 9.724511 0.302248 0.169417 5.229308 2.467581 12.055788 0.001876 34 C 7.823683 3.858612 7.172563 0.085258 26.687203 0.32354498E+03 0.70691439E+04 7.751837 5.992864 0.222566 2.081812 0.999828 25.901958 71.924201 0.673455 0.416261 -1.063674 -0.034368 -0.020094 -0.012510 0.041731 -0.011591 -0.005062 -0.032578 -0.009996 -0.108260 -0.051871 0.011618 0.040253 8.790300 10.852974 2.539910 0.138597 6.706113 2.668735 8.811812 0.001766 35 C 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10.476960 1.882285 -0.617579 34.010451 0.47591026E+03 0.11059479E+05 8.176928 6.607782 0.745623 2.282813 0.998237 27.540554 70.390543 0.766088 0.344047 -1.155089 -0.044640 -0.011434 0.033139 0.056760 0.006632 -0.015603 0.028877 -0.001945 -0.188962 -0.073755 0.032636 0.041118 9.359691 13.415584 -0.001025 -3.794112 5.186563 -0.351005 9.476927 0.018849 66 O 11.955333 11.361867 1.510798 -0.629444 39.914713 0.57164752E+03 0.13960738E+05 9.266370 7.396339 0.358511 2.143606 0.997270 28.737113 76.247196 0.698859 0.358870 -1.138587 0.048662 -0.014018 0.049510 0.070822 0.000647 0.046772 0.004950 -0.048629 -0.149358 -0.077845 0.028067 0.049778 10.800591 12.387012 -1.655952 5.037028 6.337388 -2.740774 13.677373 0.030365 67 O 7.207122 15.527228 10.455069 -0.592095 32.019786 0.46750796E+03 0.10834180E+05 7.881039 6.602277 0.628667 2.254348 0.997812 27.220111 69.858557 0.755909 0.349647 -1.148500 0.033194 0.005753 -0.035406 0.048873 -0.009535 0.001109 -0.028708 0.014051 -0.163553 -0.064312 0.022525 0.041787 8.719781 12.452532 -0.602669 -2.142633 5.678163 0.630500 8.028649 0.028272 68 O 6.488789 4.784546 11.035285 -0.626449 45.412734 0.60596946E+03 0.14988806E+05 10.092946 7.609989 0.343157 2.143295 0.996672 28.614434 75.952013 0.690941 0.358384 -1.141057 -0.057198 -0.030109 -0.031362 0.071845 0.004128 0.038753 -0.017617 -0.071440 -0.082129 -0.065708 0.012141 0.053568 12.460834 12.853585 1.780867 7.009308 6.937290 2.670722 17.591627 0.027318 69 O 9.333657 9.829981 1.328160 -0.535363 37.068600 0.55238508E+03 0.13380826E+05 8.906939 7.342640 0.209911 2.114455 0.996765 27.756836 73.447558 0.690830 0.366011 -1.132516 -0.022653 -0.040830 0.039361 0.061070 -0.015828 0.034861 0.000998 -0.036644 -0.123757 -0.061323 0.014586 0.046737 10.276210 7.501815 -2.391089 2.241586 10.680558 -5.285764 12.646257 0.144801 70 O 10.856336 8.213744 1.533162 -0.370200 21.683296 0.33033549E+03 0.70206443E+04 5.992648 5.515920 0.820463 2.341462 0.999343 24.733818 60.845773 0.834396 0.345392 -1.151695 -0.025963 0.014242 0.026109 0.039479 -0.022690 0.021081 -0.018459 0.001983 -0.063791 -0.033126 -0.012022 0.045148 6.063530 6.420539 -1.570785 -1.491756 5.794935 1.003384 5.975117 0.320464 71 O 9.403380 6.199499 10.542040 -0.617581 34.010479 0.47591094E+03 0.11059497E+05 8.176921 6.607777 0.745632 2.282817 0.998237 27.540617 70.390665 0.766091 0.344046 -1.155090 0.044640 0.011435 -0.033135 0.056757 0.006636 -0.015609 0.028881 -0.001948 -0.188978 -0.073763 0.032638 0.041125 9.359681 13.415586 -0.001025 -3.794104 5.186558 -0.351002 9.476899 0.018848 72 O 1.453360 5.314592 10.913527 -0.629443 39.914653 0.57164738E+03 0.13960731E+05 9.266349 7.396329 0.358532 2.143615 0.997270 28.737131 76.247181 0.698861 0.358869 -1.138588 -0.048661 0.014022 -0.049508 0.070820 0.000651 0.046780 0.004947 -0.048641 -0.149367 -0.077855 0.028069 0.049786 10.800559 12.386981 -1.655944 5.037003 6.337378 -2.740765 13.677317 0.030371 73 O 6.201571 1.149231 1.969256 -0.592089 32.019313 0.46749963E+03 0.10833941E+05 7.880979 6.602232 0.628691 2.254361 0.997812 27.219829 69.857713 0.755909 0.349648 -1.148499 -0.033196 -0.005754 0.035407 0.048875 -0.009535 0.001108 -0.028696 0.014039 -0.163552 -0.064304 0.022521 0.041782 8.719711 12.452423 -0.602660 -2.142611 5.678120 0.630493 8.028590 0.028281 74 O 6.919904 11.891913 1.389040 -0.626446 45.412184 0.60596107E+03 0.14988547E+05 10.092877 7.609944 0.343193 2.143310 0.996672 28.614215 75.951306 0.690942 0.358385 -1.141057 0.057199 0.030108 0.031362 0.071846 0.004124 0.038749 -0.017617 -0.071434 -0.082119 -0.065701 0.012137 0.053564 12.460741 12.853473 1.780852 7.009240 6.937246 2.670703 17.591504 0.027316 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.562445 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= 104884 The rms potential error without charges in kcal/mol is= 4.83254 The rms potential error with partial charges in kcal/mol is= 1.03652 The RRMSE value at monopole order= 0.21449 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.02503 The RRMSE value at monopole order with cloud penetration is= 0.21211 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42772 The RRMSE value at dipole order= 0.08851 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40728 The RRMSE value at dipole order with cloud penetration= 0.08428 ****************************************************** 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.