108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.886200 0.000000 0.000000 }, { 0.000000 11.357700 0.000000 }, { 0.000000 -0.316631 14.492442 }] Fe 9.081364 8.537672 1.919379 0.926512 Fe 8.843700 2.741667 9.943264 0.945772 Fe 4.138264 8.340563 5.326842 0.926623 Fe 3.900600 2.462236 11.795399 0.945514 Fe 0.804836 2.503397 12.573063 0.926355 Fe 1.042500 8.299402 4.549178 0.945903 Fe 5.747936 2.700506 9.165600 0.926353 Fe 5.985600 8.578833 2.697043 0.946075 Fe 0.000000 5.678850 0.000000 0.958332 Fe 4.943100 -0.158316 7.246221 0.958480 Fe 0.000000 0.000000 0.000000 0.978722 Fe 4.943100 5.520534 7.246221 0.978519 H 7.409707 9.641826 5.341914 0.029604 H 0.242212 5.298376 3.898467 0.035900 H 6.095831 6.311338 0.526076 0.031558 H 1.729096 11.155575 3.481085 0.029776 H 1.649018 7.630746 13.486667 0.035728 H 6.918363 11.173832 -0.005797 0.035142 H 2.466607 7.236409 1.904307 0.029611 H 5.185312 0.222158 3.347754 0.035884 H 1.152731 10.566897 6.720145 0.031531 H 6.672196 5.722660 3.765136 0.029779 H 6.592118 8.930857 8.251996 0.035732 H 1.975263 5.704403 7.252018 0.035163 H 2.476493 1.399243 9.150528 0.029666 H 9.643988 5.742693 10.593975 0.035891 H 3.790369 4.729731 13.966366 0.031564 H 8.157104 -0.114506 11.011357 0.029758 H 8.237182 3.410323 1.005775 0.035704 H 2.967837 0.183868 0.005797 0.035056 H 7.419593 3.804660 12.588135 0.029668 H 4.700888 10.818911 11.144688 0.035877 H 8.733469 0.474172 7.772297 0.031537 H 3.214004 5.318409 10.727306 0.029760 H 3.294082 2.110212 6.240446 0.035713 H 7.910937 5.336666 7.240424 0.035096 C 8.121513 9.306484 4.809317 0.531443 C 0.074147 5.782656 3.098484 0.523844 C 7.017225 6.510877 0.646363 0.523586 C 1.188321 10.822345 2.773853 0.521685 C 1.082539 8.135993 14.055930 0.531868 C 7.082474 10.509986 0.653899 0.541437 C 3.178413 7.571750 2.436904 0.531441 C 5.017246 11.095579 4.147737 0.523906 C 2.074125 10.367358 6.599858 0.523559 C 6.131421 6.055890 4.472368 0.521654 C 6.025639 8.425611 7.682733 0.531889 C 2.139374 6.368249 6.592322 0.541443 C 1.764687 1.734585 9.683125 0.531694 C 9.812054 5.258413 11.393958 0.523867 C 2.868975 4.530192 13.846079 0.523579 C 8.697879 0.218724 11.718589 0.521653 C 8.803661 2.905076 0.436512 0.531878 C 2.803726 0.531083 13.838543 0.541120 C 6.707787 3.469319 12.055538 0.531681 C 4.868953 -0.054510 10.344705 0.523926 C 7.812075 0.673711 7.892584 0.523564 C 3.754779 4.985179 10.020074 0.521599 C 3.860561 2.615458 6.809709 0.531895 C 7.746826 4.672820 7.900120 0.541231 O 7.870305 9.105061 3.574416 -0.540822 O 9.199307 9.107490 5.381478 -0.489422 O 0.010578 7.043937 3.191671 -0.548027 O 9.824411 5.125410 2.062854 -0.497572 O 7.310845 7.369560 1.533445 -0.547675 O 7.819589 5.590057 14.414328 -0.494181 O 0.790797 9.618575 2.876315 -0.548062 O 0.942649 0.238681 1.853293 -0.486125 O 0.289666 7.796578 0.328834 -0.545163 O 1.174678 9.357203 13.992163 -0.493107 O 8.298377 10.161905 0.834330 -0.537675 O 6.100181 10.066830 1.255915 -0.484395 O 2.927205 7.773174 3.671805 -0.540779 O 4.256207 7.770744 1.864743 -0.489503 O 4.953678 9.834298 4.054550 -0.548067 O 4.881311 0.395124 5.183367 -0.497648 O 2.367745 9.508675 5.712776 -0.547701 O 2.876489 10.971546 7.324335 -0.494206 O 5.733897 7.259659 4.369906 -0.548110 O 5.885749 5.281853 5.392928 -0.486073 O 5.232766 9.081657 6.917387 -0.545267 O 6.117778 7.204400 7.746500 -0.493044 O 3.355277 6.716329 6.411891 -0.537648 O 1.157081 6.811404 5.990306 -0.484433 O 2.015895 1.936008 10.918026 -0.540600 O 0.686893 1.933579 9.110964 -0.489210 O -0.010578 3.997132 11.300771 -0.548005 O 0.061789 5.915659 12.429588 -0.497551 O 2.575355 3.671509 12.958997 -0.547539 O 2.066611 5.451012 0.078114 -0.494187 O 9.095403 1.422494 11.616127 -0.548162 O 8.943551 10.802388 12.639149 -0.486215 O 9.596534 3.244491 14.163608 -0.545214 O 8.711522 1.683866 0.500279 -0.493208 O 1.587823 0.879164 13.658112 -0.537769 O 3.786019 0.974239 13.236527 -0.484651 O 6.958995 3.267895 10.820637 -0.540612 O 5.629993 3.270325 12.627699 -0.489177 O 4.932522 1.206771 10.437892 -0.547933 O 5.004889 10.645945 9.309075 -0.497609 O 7.518455 1.532394 8.779666 -0.547638 O 7.009711 0.069523 7.168107 -0.494195 O 4.152303 3.781410 10.122536 -0.548190 O 4.000451 5.759216 9.099514 -0.486174 O 4.653434 1.959412 7.575055 -0.545287 O 3.768422 3.836669 6.745942 -0.493115 O 6.530923 4.324740 8.080551 -0.537692 O 8.729119 4.229665 8.502136 -0.484659 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 9.081364 8.537672 1.919379 0.926512 87.972416 0.19427067E+04 0.63237645E+05 17.464802 15.442985 0.236338 1.876187 0.999135 53.211448 153.442565 0.408744 0.460348 -1.089833 -0.004170 -0.005135 0.009695 0.011737 -0.047429 -0.010203 0.057636 -0.036931 0.115631 -0.076702 -0.013787 0.090489 19.257489 20.773321 -0.751459 -0.505416 17.588263 -0.285265 19.410884 3.813779 2 Fe 8.843700 2.741667 9.943264 0.945772 109.535281 0.23023052E+04 0.77534677E+05 19.495551 16.379231 0.260130 1.892944 0.998433 52.239731 149.046618 0.416215 0.436974 -1.113505 0.003171 0.008293 -0.003188 0.009433 0.073114 -0.081121 -0.037822 0.103652 0.302701 -0.140137 -0.024533 0.164670 22.567492 27.420973 -0.617253 6.135274 17.469236 -0.271171 22.812268 3.857207 3 Fe 4.138264 8.340563 5.326842 0.926623 87.983294 0.19429832E+04 0.63247788E+05 17.464669 15.442815 0.236662 1.876276 0.999133 53.215695 153.447454 0.408803 0.460273 -1.089897 -0.004208 0.005165 -0.009754 0.011812 0.048394 0.010207 0.057416 -0.037082 0.111482 -0.076977 -0.013262 0.090239 19.257369 20.773073 0.751534 0.505416 17.588199 -0.285156 19.410834 3.814303 4 Fe 3.900600 2.462236 11.795399 0.945514 109.549226 0.23026758E+04 0.77550341E+05 19.496996 16.380387 0.260216 1.892916 0.998434 52.246269 149.068719 0.416206 0.436965 -1.113509 0.003170 -0.008292 0.003132 0.009414 -0.073465 0.080524 -0.037750 0.104556 0.300129 -0.140246 -0.023654 0.163900 22.569207 27.423148 0.617468 -6.135958 17.470384 -0.271352 22.814088 3.856562 5 Fe 0.804836 2.503397 12.573063 0.926355 87.971780 0.19427026E+04 0.63237920E+05 17.465228 15.443366 0.236388 1.876181 0.999136 53.213002 153.451042 0.408720 0.460372 -1.089812 0.004104 0.005112 -0.009628 0.011648 -0.047014 -0.008903 0.057822 -0.037872 0.114226 -0.076735 -0.013234 0.089969 19.257942 20.773951 -0.751547 -0.504845 17.588860 -0.285411 19.411016 3.813448 6 Fe 1.042500 8.299402 4.549178 0.945903 109.522856 0.23019785E+04 0.77521400E+05 19.494817 16.378640 0.260064 1.892941 0.998434 52.235042 149.034053 0.416198 0.437004 -1.113478 -0.003102 -0.008152 0.003243 0.009305 0.072591 -0.079552 -0.039025 0.101172 0.310089 -0.140184 -0.024534 0.164718 22.566637 27.421009 -0.617218 6.134275 17.468274 -0.270703 22.810628 3.857234 7 Fe 5.747936 2.700506 9.165600 0.926353 87.975207 0.19427908E+04 0.63241269E+05 17.465249 15.443361 0.236328 1.876151 0.999135 53.215905 153.458105 0.408736 0.460351 -1.089828 0.004129 -0.005115 0.009702 0.011720 0.047888 0.009103 0.057571 -0.037653 0.110384 -0.076865 -0.012844 0.089709 19.257979 20.773874 0.751465 0.504927 17.588875 -0.285174 19.411188 3.813506 8 Fe 5.985600 8.578833 2.697043 0.946075 109.538349 0.23023626E+04 0.77535678E+05 19.494348 16.378218 0.260452 1.893060 0.998432 52.238602 149.033631 0.416282 0.436909 -1.113566 -0.003071 0.008119 -0.003225 0.009261 -0.072852 0.079084 -0.039483 0.100459 0.311038 -0.140346 -0.024341 0.164687 22.566094 27.420135 0.617243 -6.134084 17.467906 -0.270697 22.810239 3.857898 9 Fe 0.000000 5.678850 0.000000 0.958332 100.066655 0.21863752E+04 0.72787883E+05 18.478593 16.028831 0.269276 1.899054 0.998306 51.926953 147.982393 0.417505 0.440667 -1.109603 0.000004 -0.000022 -0.000003 0.000022 -0.004933 0.143082 -0.039230 0.050369 -0.052163 -0.142976 -0.015491 0.158467 20.775586 18.644918 -0.616226 -1.204665 24.596621 4.979013 19.085218 3.881050 10 Fe 4.943100 -0.158316 7.246221 0.958480 100.105494 0.21873683E+04 0.72825261E+05 18.478320 16.028475 0.270362 1.899369 0.998300 51.938388 147.993137 0.417688 0.440447 -1.109801 0.000001 0.000014 0.000005 0.000015 0.004760 -0.143720 -0.039470 0.051329 -0.053925 -0.143756 -0.015517 0.159272 20.775330 18.644812 0.616262 1.204680 24.596518 4.978840 19.084658 3.882134 11 Fe 0.000000 0.000000 0.000000 0.978722 109.670991 0.23715773E+04 0.80280414E+05 19.346058 16.509057 0.271793 1.900135 0.998483 51.623366 146.584506 0.419851 0.430962 -1.119891 -0.000022 -0.000003 0.000024 0.000033 0.086512 -0.059709 0.038066 -0.095506 -0.029934 -0.134164 0.030292 0.103872 22.036858 19.058811 0.980694 -0.925995 25.732379 -6.755085 21.319385 3.903755 12 Fe 4.943100 5.520534 7.246221 0.978519 109.656352 0.23712065E+04 0.80267208E+05 19.347151 16.509960 0.271287 1.899956 0.998487 51.621257 146.592734 0.419743 0.431076 -1.119782 -0.000021 -0.000001 -0.000018 0.000028 -0.085883 0.059616 0.038519 -0.095685 -0.027742 -0.134006 0.030969 0.103038 22.038213 19.059677 -0.980824 0.926045 25.734424 -6.755825 21.320538 3.903022 13 H 7.409707 9.641826 5.341914 0.029604 1.260580 0.89323939E+01 0.90840618E+02 1.964750 1.767152 -1.316706 2.225416 0.993506 4.144222 12.110031 0.459391 1.311026 -0.699238 -0.046699 0.022318 0.036716 0.063458 -0.006156 -0.004116 -0.004178 0.007741 0.001487 -0.010467 0.002934 0.007533 2.084045 2.471077 -0.391005 -0.652823 1.681820 0.353669 2.099239 0.000998 14 H 0.242212 5.298376 3.898467 0.035900 1.337463 0.99130353E+01 0.10026979E+03 1.835276 1.711719 -0.847217 2.446595 0.999085 3.498527 9.200217 0.546328 1.108382 -0.752513 0.012025 -0.037012 0.049916 0.063293 -0.003884 0.000542 -0.007924 -0.015303 0.000508 -0.008974 -0.004250 0.013224 1.870300 1.480644 -0.064761 0.200412 1.746562 -0.437132 2.383696 0.001636 15 H 6.095831 6.311338 0.526076 0.031558 1.347706 0.98178254E+01 0.10004641E+03 1.903828 1.744226 -0.935218 2.400038 0.998230 3.724582 10.152001 0.517247 1.162041 -0.736394 -0.058970 -0.014201 -0.012077 0.061846 0.006282 0.003800 0.001731 0.006267 -0.004616 -0.006329 -0.003037 0.009366 1.968884 2.787005 0.218206 0.137312 1.554026 0.166043 1.565621 0.001324 16 H 1.729096 11.155575 3.481085 0.029776 1.334577 0.98245618E+01 0.10002263E+03 1.892267 1.747264 -0.783311 2.472070 0.999160 3.644791 9.894470 0.516281 1.165292 -0.736687 0.035844 0.026781 0.042936 0.062012 0.004437 0.006739 0.005298 -0.004548 -0.004039 -0.008252 -0.002847 0.011099 1.951171 1.929147 0.221446 0.637745 1.615124 0.223259 2.309242 0.001252 17 H 1.649018 7.630746 13.486667 0.035728 1.451941 0.10895242E+02 0.11371956E+03 1.993907 1.835397 -0.998080 2.376537 0.997673 3.723634 10.203028 0.506120 1.159456 -0.738322 0.040088 -0.026812 -0.043170 0.064727 -0.002730 -0.016285 0.001360 0.009788 0.004286 -0.013631 -0.005858 0.019489 2.057904 1.934713 -0.400102 -0.394608 2.251647 0.487627 1.987352 0.001397 18 H 6.918363 11.173832 -0.005797 0.035142 1.366914 0.99224047E+01 0.10189172E+03 1.958493 1.781052 -1.117310 2.326183 0.995950 3.807930 10.591788 0.497527 1.198857 -0.727007 -0.016998 0.046022 -0.044806 0.066442 -0.005966 0.004075 -0.010776 -0.004664 0.004036 -0.009655 -0.005429 0.015085 2.047192 1.682684 -0.070855 0.092453 2.222186 -0.774050 2.236707 0.001726 19 H 2.466607 7.236409 1.904307 0.029611 1.260607 0.89326164E+01 0.90843372E+02 1.964765 1.767165 -1.316704 2.225412 0.993507 4.144257 12.110134 0.459393 1.311013 -0.699241 -0.046697 -0.022312 -0.036717 0.063455 0.006158 0.004110 -0.004177 0.007751 0.001495 -0.010467 0.002934 0.007533 2.084062 2.471098 0.391007 0.652827 1.681832 0.353671 2.099257 0.000996 20 H 5.185312 0.222158 3.347754 0.035884 1.337368 0.99121426E+01 0.10025874E+03 1.835222 1.711669 -0.847040 2.446688 0.999086 3.498380 9.199811 0.546321 1.108417 -0.752505 0.012025 0.037015 -0.049917 0.063296 0.003885 -0.000543 -0.007921 -0.015311 0.000518 -0.008977 -0.004247 0.013224 1.870245 1.480602 0.064760 -0.200404 1.746509 -0.437118 2.383623 0.001647 21 H 1.152731 10.566897 6.720145 0.031531 1.347697 0.98177245E+01 0.10004526E+03 1.903833 1.744230 -0.935168 2.400057 0.998231 3.724593 10.152069 0.517240 1.162059 -0.736391 -0.058967 0.014201 0.012079 0.061844 -0.006286 -0.003801 0.001733 0.006262 -0.004605 -0.006332 -0.003035 0.009367 1.968891 2.787015 -0.218206 -0.137312 1.554031 0.166042 1.565626 0.001306 22 H 6.672196 5.722660 3.765136 0.029779 1.334614 0.98249294E+01 0.10002744E+03 1.892309 1.747301 -0.783280 2.472079 0.999160 3.644867 9.894774 0.516273 1.165299 -0.736685 0.035844 -0.026775 -0.042936 0.062010 -0.004440 -0.006739 0.005294 -0.004551 -0.004043 -0.008252 -0.002846 0.011099 1.951215 1.929191 -0.221454 -0.637762 1.615161 0.223266 2.309292 0.001252 23 H 6.592118 8.930857 8.251996 0.035732 1.451975 0.10895585E+02 0.11372416E+03 1.993941 1.835428 -0.998092 2.376527 0.997673 3.723706 10.203306 0.506114 1.159459 -0.738321 0.040090 0.026813 0.043172 0.064730 0.002732 0.016283 0.001365 0.009799 0.004296 -0.013625 -0.005867 0.019492 2.057940 1.934746 0.400110 0.394617 2.251689 0.487635 1.987384 0.001393 24 H 1.975263 5.704403 7.252018 0.035163 1.366971 0.99229323E+01 0.10189870E+03 1.958552 1.781101 -1.117441 2.326119 0.995949 3.808053 10.592279 0.497518 1.198860 -0.727005 -0.016994 -0.046018 0.044806 0.066438 0.005966 -0.004076 -0.010780 -0.004662 0.004034 -0.009659 -0.005429 0.015088 2.047256 1.682734 0.070858 -0.092457 2.222257 -0.774084 2.236777 0.001710 25 H 2.476493 1.399243 9.150528 0.029666 1.260284 0.89298225E+01 0.90807823E+02 1.964457 1.766911 -1.316578 2.225526 0.993511 4.143531 12.107522 0.459418 1.311045 -0.699237 0.046721 -0.022313 -0.036713 0.063471 -0.006140 -0.004131 -0.004192 0.007705 0.001426 -0.010462 0.002939 0.007523 2.083719 2.470667 -0.390926 -0.652692 1.681586 0.353595 2.098905 0.001008 26 H 9.643988 5.742693 10.593975 0.035891 1.337519 0.99135138E+01 0.10027553E+03 1.835300 1.711738 -0.847526 2.446451 0.999083 3.498599 9.200356 0.546337 1.108353 -0.752520 -0.012027 0.037014 -0.049925 0.063303 -0.003887 0.000545 -0.007926 -0.015299 0.000528 -0.008975 -0.004250 0.013225 1.870326 1.480661 -0.064763 0.200420 1.746582 -0.437140 2.383734 0.001636 27 H 3.790369 4.729731 13.966366 0.031564 1.347702 0.98178376E+01 0.10004701E+03 1.903861 1.744257 -0.934948 2.400169 0.998233 3.724591 10.152195 0.517227 1.162081 -0.736385 0.058961 0.014202 0.012078 0.061838 0.006286 0.003800 0.001733 0.006252 -0.004589 -0.006334 -0.003030 0.009364 1.968919 2.787054 0.218214 0.137318 1.554052 0.166048 1.565649 0.001327 28 H 8.157104 -0.114506 11.011357 0.029758 1.334823 0.98267841E+01 0.10005099E+03 1.892487 1.747449 -0.783727 2.471856 0.999157 3.645207 9.895908 0.516259 1.165276 -0.736689 -0.035831 -0.026780 -0.042935 0.062004 0.004438 0.006739 0.005303 -0.004544 -0.004033 -0.008251 -0.002852 0.011104 1.951406 1.929377 0.221482 0.637860 1.615301 0.223292 2.309539 0.001248 29 H 8.237182 3.410323 1.005775 0.035704 1.452086 0.10896554E+02 0.11373644E+03 1.994009 1.835484 -0.998175 2.376471 0.997672 3.723866 10.203736 0.506119 1.159427 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1.835173 1.711626 -0.847442 2.446500 0.999084 3.498399 9.199587 0.546361 1.108342 -0.752525 -0.012030 -0.037019 0.049927 0.063308 0.003886 -0.000546 -0.007925 -0.015302 0.000540 -0.008977 -0.004247 0.013225 1.870194 1.480568 0.064757 -0.200400 1.746458 -0.437099 2.383555 0.001646 33 H 8.733469 0.474172 7.772297 0.031537 1.347697 0.98177582E+01 0.10004591E+03 1.903852 1.744248 -0.934977 2.400149 0.998233 3.724599 10.152174 0.517230 1.162078 -0.736386 0.058961 -0.014205 -0.012080 0.061840 -0.006289 -0.003800 0.001735 0.006254 -0.004585 -0.006337 -0.003030 0.009366 1.968909 2.787040 -0.218210 -0.137316 1.554045 0.166046 1.565641 0.001304 34 H 3.214004 5.318409 10.727306 0.029760 1.334889 0.98274258E+01 0.10005930E+03 1.892555 1.747510 -0.783795 2.471816 0.999157 3.645335 9.896393 0.516247 1.165281 -0.736687 -0.035828 0.026771 0.042934 0.061997 -0.004439 -0.006739 0.005301 -0.004548 -0.004036 -0.008252 -0.002852 0.011103 1.951477 1.929447 -0.221492 -0.637889 1.615358 0.223299 2.309626 0.001250 35 H 3.294082 2.110212 6.240446 0.035713 1.452097 0.10896680E+02 0.11373812E+03 1.994020 1.835494 -0.998190 2.376464 0.997672 3.723890 10.203832 0.506117 1.159426 -0.738328 -0.040080 -0.026816 -0.043171 0.064724 0.002733 0.016282 0.001364 0.009795 0.004292 -0.013626 -0.005864 0.019490 2.058023 1.934821 0.400131 0.394640 2.251789 0.487665 1.987459 0.001388 36 H 7.910937 5.336666 7.240424 0.035096 1.367270 0.99255819E+01 0.10193249E+03 1.958797 1.781306 -1.117421 2.326063 0.995949 3.808626 10.594140 0.497505 1.198815 -0.727014 0.016998 0.046004 -0.044793 0.066421 0.005967 -0.004067 -0.010798 -0.004634 0.004007 -0.009685 -0.005409 0.015094 2.047522 1.682943 0.070863 -0.092465 2.222550 -0.774223 2.237073 0.001700 37 C 8.121513 9.306484 4.809317 0.531443 19.581803 0.21786501E+03 0.43748498E+04 6.634885 5.181653 0.217927 2.137613 0.999435 22.169171 61.869715 0.660009 0.462147 -1.021349 0.046306 -0.020538 -0.050647 0.071632 0.047582 -0.026946 -0.041105 -0.172307 -0.156655 -0.084015 -0.052084 0.136100 7.359996 9.462865 -1.089695 0.427230 4.184135 1.132838 8.432988 -0.010173 38 C 0.074147 5.782656 3.098484 0.523844 19.038109 0.20907121E+03 0.41430788E+04 6.403645 5.025207 0.402290 2.194379 0.999874 21.961750 60.306311 0.682389 0.452944 -1.029513 -0.007233 0.044375 -0.047001 0.065042 0.001813 -0.032159 -0.022297 0.172849 -0.185633 -0.084005 -0.039132 0.123138 7.047029 3.965239 0.228062 0.820496 8.635936 1.623537 8.539912 -0.007717 39 C 7.017225 6.510877 0.646363 0.523586 20.077919 0.20849536E+03 0.41280373E+04 6.633391 5.002512 0.484158 2.222302 0.999834 21.932993 60.163640 0.687302 0.450102 -1.031329 0.064371 0.032080 0.006604 0.072225 0.002683 0.020279 -0.099949 -0.088991 0.065272 -0.082755 -0.045840 0.128594 7.531730 8.074795 -0.672243 -1.025210 7.124550 3.684463 7.395846 -0.015398 40 C 1.188321 10.822345 2.773853 0.521685 19.068177 0.20707676E+03 0.40886892E+04 6.381716 4.973536 0.560250 2.248029 0.999768 21.809299 59.538820 0.692505 0.447951 -1.033643 -0.041132 -0.033829 -0.042577 0.068184 -0.045198 -0.068653 0.048411 0.125449 -0.100774 -0.089844 -0.043545 0.133389 7.071913 5.015078 0.710873 1.783340 8.215026 -2.292846 7.985634 -0.018193 41 C 1.082539 8.135993 14.055930 0.531868 19.759635 0.21395621E+03 0.42821250E+04 6.672820 5.146539 0.193342 2.125732 0.999681 22.306450 62.395258 0.659227 0.464234 -1.018969 -0.055554 0.027430 0.036184 0.071749 -0.003084 0.082593 -0.003539 0.139649 0.116533 -0.089352 -0.038167 0.127519 7.471564 5.426596 0.370726 -1.625361 11.341002 -0.326447 5.647095 -0.011045 42 C 7.082474 10.509986 0.653899 0.541437 19.843856 0.21372103E+03 0.42650151E+04 6.649213 5.113188 0.233769 2.139196 0.999780 22.034043 61.017627 0.669060 0.458741 -1.024696 0.023807 -0.046704 0.043934 0.068397 0.001426 0.030143 0.097231 -0.108744 0.108943 -0.089307 -0.046604 0.135911 7.423385 9.469313 0.591291 -1.403125 6.295262 -2.767611 6.505581 0.000914 43 C 3.178413 7.571750 2.436904 0.531441 19.582250 0.21787064E+03 0.43750077E+04 6.635063 5.181780 0.217742 2.137548 0.999434 22.169695 61.872256 0.659987 0.462158 -1.021340 0.046314 0.020554 0.050644 0.071640 -0.047596 0.026939 -0.041105 -0.172300 -0.156605 -0.084007 -0.052089 0.136095 7.360196 9.463100 1.089715 -0.427247 4.184240 1.132878 8.433248 -0.010223 44 C 5.017246 11.095579 4.147737 0.523906 19.036845 0.20905401E+03 0.41426652E+04 6.403447 5.025062 0.402212 2.194383 0.999874 21.960837 60.303872 0.682384 0.452956 -1.029503 -0.007229 -0.044377 0.046995 0.065039 -0.001802 0.032166 -0.022276 0.172817 -0.185644 -0.083984 -0.039141 0.123124 7.046805 3.965128 -0.228048 -0.820456 8.635619 1.623460 8.539669 -0.007717 45 C 2.074125 10.367358 6.599858 0.523559 20.078053 0.20849675E+03 0.41280876E+04 6.633509 5.002591 0.483954 2.222237 0.999834 21.933218 60.165169 0.687281 0.450113 -1.031319 0.064370 -0.032089 -0.006592 0.072226 -0.002685 -0.020270 -0.099949 -0.088978 0.065345 -0.082748 -0.045848 0.128596 7.531864 8.074940 0.672254 1.025222 7.124691 3.684533 7.395962 -0.015462 46 C 6.131421 6.055890 4.472368 0.521654 19.068802 0.20708498E+03 0.40889013E+04 6.381883 4.973657 0.560196 2.248002 0.999768 21.809902 59.541268 0.692490 0.447955 -1.033639 -0.041138 0.033836 0.042571 0.068187 0.045180 0.068648 0.048389 0.125453 -0.100701 -0.089818 -0.043547 0.133366 7.072101 5.015205 -0.710895 -1.783389 8.215262 -2.292917 7.985836 -0.018242 47 C 6.025639 8.425611 7.682733 0.531889 19.759869 0.21395929E+03 0.42822182E+04 6.672945 5.146629 0.193109 2.125647 0.999681 22.306864 62.397403 0.659208 0.464243 -1.018960 -0.055571 -0.027438 -0.036185 0.071765 0.003090 -0.082615 -0.003519 0.139725 0.116518 -0.089387 -0.038173 0.127560 7.471713 5.426678 -0.370716 1.625374 11.341284 -0.326443 5.647177 -0.011059 48 C 2.139374 6.368249 6.592322 0.541443 19.844471 0.21372892E+03 0.42652184E+04 6.649359 5.113286 0.233646 2.139146 0.999780 22.034638 61.019902 0.669052 0.458742 -1.024694 0.023812 0.046708 -0.043928 0.068398 -0.001433 -0.030130 0.097218 -0.108729 0.108947 -0.089286 -0.046609 0.135895 7.423554 9.469530 -0.591295 1.403151 6.295414 -2.767687 6.505717 0.000863 49 C 1.764687 1.734585 9.683125 0.531694 19.577769 0.21781350E+03 0.43735091E+04 6.633840 5.180933 0.218769 2.137937 0.999439 22.165223 61.854313 0.660083 0.462128 -1.021371 -0.046257 0.020482 0.050617 0.071564 0.047623 -0.026973 -0.041198 -0.172461 -0.156903 -0.084089 -0.052173 0.136261 7.358786 9.461162 -1.089501 0.427208 4.183536 1.132620 8.431661 -0.009610 50 C 9.812054 5.258413 11.393958 0.523867 19.038103 0.20907032E+03 0.41430534E+04 6.403618 5.025177 0.402469 2.194432 0.999874 21.961696 60.305947 0.682396 0.452941 -1.029515 0.007261 -0.044378 0.047011 0.065055 0.001812 -0.032156 -0.022317 0.172862 -0.185654 -0.084030 -0.039116 0.123146 7.047007 3.965217 0.228055 0.820513 8.635878 1.623531 8.539927 -0.007641 51 C 2.868975 4.530192 13.846079 0.523579 20.077686 0.20849299E+03 0.41279853E+04 6.633405 5.002523 0.484179 2.222329 0.999835 21.932736 60.163206 0.687292 0.450109 -1.031324 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6.650312 5.113909 0.232837 2.138803 0.999779 22.038878 61.034784 0.669016 0.458734 -1.024693 -0.023837 0.046788 -0.043961 0.068483 0.001374 0.030114 0.097107 -0.108649 0.108798 -0.089241 -0.046501 0.135742 7.424670 9.470978 0.591450 -1.403439 6.296343 -2.768189 6.506688 0.000400 55 C 6.707787 3.469319 12.055538 0.531681 19.578211 0.21781865E+03 0.43736461E+04 6.633961 5.181008 0.218756 2.137931 0.999439 22.165676 61.856179 0.660074 0.462131 -1.021368 -0.046261 -0.020514 -0.050622 0.071578 -0.047616 0.026976 -0.041187 -0.172438 -0.156886 -0.084084 -0.052157 0.136241 7.358933 9.461377 1.089532 -0.427189 4.183603 1.132648 8.431818 -0.009638 56 C 4.868953 -0.054510 10.344705 0.523926 19.036856 0.20905375E+03 0.41426385E+04 6.403350 5.024989 0.402571 2.194490 0.999874 21.960569 60.302006 0.682407 0.452943 -1.029515 0.007235 0.044373 -0.047007 0.065046 -0.001809 0.032166 -0.022298 0.172862 -0.185714 -0.084022 -0.039135 0.123158 7.046702 3.965064 -0.228044 -0.820467 8.635486 1.623466 8.539556 -0.007584 57 C 7.812075 0.673711 7.892584 0.523564 20.077737 0.20849284E+03 0.41279933E+04 6.633473 5.002563 0.484013 2.222274 0.999835 21.932912 60.164330 0.687279 0.450117 -1.031316 -0.064353 0.032104 0.006573 0.072217 -0.002693 -0.020251 -0.099926 -0.088995 0.065318 -0.082724 -0.045849 0.128573 7.531831 8.074857 0.672248 1.025210 7.124685 3.684542 7.395951 -0.015475 58 C 3.754779 4.985179 10.020074 0.521599 19.070954 0.20711048E+03 0.40895444E+04 6.382350 4.973950 0.559750 2.247804 0.999768 21.811952 59.548530 0.692470 0.447953 -1.033637 0.041140 -0.033819 -0.042592 0.068193 0.045195 0.068629 0.048424 0.125450 -0.100677 -0.089845 -0.043522 0.133367 7.072646 5.015580 -0.710946 -1.783609 8.215871 -2.293099 7.986488 -0.018294 59 C 3.860561 2.615458 6.809709 0.531895 19.760323 0.21396447E+03 0.42823528E+04 6.673071 5.146710 0.192905 2.125568 0.999681 22.307295 62.399077 0.659199 0.464247 -1.018957 0.055589 0.027453 0.036181 0.071784 0.003105 -0.082624 -0.003504 0.139714 0.116574 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9.246211 5.327928 -0.795759 -0.924856 9.304717 4.911900 13.105987 0.028577 101 O 7.518455 1.532394 8.779666 -0.547638 43.799110 0.65470400E+03 0.16546495E+05 9.908556 7.959721 -0.053899 2.024127 0.996313 28.399886 76.742085 0.667826 0.362896 -1.135019 -0.002197 -0.044403 -0.047910 0.065359 -0.000837 -0.023884 0.002698 -0.098339 0.161179 -0.080290 0.022089 0.058202 11.363993 9.388416 -0.576758 0.520255 12.229628 6.301423 12.473937 0.046849 102 O 7.009711 0.069523 7.168107 -0.494195 35.019014 0.48888866E+03 0.11465882E+05 8.483329 6.834790 0.361077 2.184231 0.997224 26.468448 68.509113 0.728848 0.358321 -1.140605 0.019164 0.042451 0.025037 0.052879 0.050158 0.048932 -0.025637 -0.051498 0.032498 -0.091513 0.039630 0.051882 9.615001 10.453343 3.318159 3.155478 9.207333 4.183425 9.184326 0.030581 103 O 4.152303 3.781410 10.122536 -0.548190 40.817137 0.66674922E+03 0.16938323E+05 9.438872 8.063705 -0.156445 1.992030 0.996411 28.477332 77.306067 0.659265 0.365711 -1.132130 -0.019817 0.058315 -0.021331 0.065179 0.005110 0.048523 -0.000205 -0.041208 -0.192938 -0.088012 0.034125 0.053888 10.296773 8.234518 -2.374666 -0.869283 14.360394 -2.644297 8.295407 0.048101 104 O 4.000451 5.759216 9.099514 -0.486174 31.594025 0.43280957E+03 0.98336743E+04 7.821402 6.346329 0.494135 2.220833 0.998919 26.096629 66.209091 0.772516 0.348963 -1.149631 0.008272 -0.037857 0.034026 0.051569 0.056749 0.037642 -0.054021 0.044696 0.055435 -0.105261 0.051553 0.053708 8.802929 5.558913 1.000240 -1.915293 9.008646 -4.911247 11.841228 0.029952 105 O 4.653434 1.959412 7.575055 -0.545287 40.820753 0.65953870E+03 0.16754375E+05 9.549701 8.063736 -0.288040 1.952486 0.995652 28.634283 78.411851 0.652161 0.369712 -1.126042 -0.025476 0.040923 -0.045250 0.066116 -0.028520 -0.013823 -0.044030 0.056451 0.053521 -0.072476 0.029996 0.042480 10.545000 8.849068 -2.071676 3.080729 12.696205 -0.803419 10.089729 0.054131 106 O 3.768422 3.836669 6.745942 -0.493115 34.740734 0.47040821E+03 0.10923651E+05 8.423007 6.671807 0.512248 2.230811 0.998430 26.351317 67.807117 0.743310 0.354849 -1.143703 0.017363 -0.050151 0.005351 0.053341 -0.009647 -0.078960 -0.006925 -0.053548 -0.064222 -0.098746 0.038276 0.060470 9.647979 5.788753 -0.109350 0.281176 17.614718 -1.249350 5.540465 0.030425 107 O 6.530923 4.324740 8.080551 -0.537692 39.574459 0.62335302E+03 0.15578426E+05 9.276317 7.782618 -0.218442 1.978669 0.996077 28.122188 75.826432 0.672617 0.364375 -1.132675 0.060106 0.009442 -0.003737 0.060958 0.015978 -0.013059 0.062282 0.040233 -0.021241 -0.078446 0.027742 0.050704 10.209760 14.224512 0.976947 0.288995 9.151573 -2.629958 7.253195 0.051515 108 O 8.729119 4.229665 8.502136 -0.484659 31.936808 0.44396653E+03 0.10149639E+05 7.903566 6.445445 0.586063 2.261298 0.998901 25.932057 65.954308 0.763517 0.350903 -1.148256 -0.048682 0.002081 -0.016642 0.051490 -0.060085 0.051680 0.039572 -0.020100 0.039576 -0.103695 0.048107 0.055588 8.836290 10.696118 -2.504913 3.753976 7.101532 -2.963010 8.711219 0.035115 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 47.998372 The total net atomic charge of the unit cell is 0.000003 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= 25352 The rms potential error without charges in kcal/mol is= 3.01021 The rms potential error with partial charges in kcal/mol is= 0.82073 The RRMSE value at monopole order= 0.27265 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80540 The RRMSE value at monopole order with cloud penetration is= 0.26756 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76094 The RRMSE value at dipole order= 0.25279 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.74149 The RRMSE value at dipole order with cloud penetration= 0.24632 ****************************************************** 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.