54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.944800 0.000000 0.000000 }, { -2.314946 14.952258 0.000000 }, { 2.314946 7.476132 12.949034 }] Fe 5.853771 14.508925 7.511735 0.978921 Fe 3.538841 14.203152 9.577106 0.979002 Fe 1.223905 16.144703 8.809228 0.978660 Fe 1.091029 7.919465 5.437299 0.978991 Fe 3.405959 8.225238 3.371928 0.979074 Fe 5.720895 6.283687 4.139806 0.978745 H 5.717892 4.224015 7.085711 0.121156 H 1.088017 11.500531 5.748076 0.121314 H 3.402946 6.703845 0.115246 0.121369 H 1.226908 18.204375 5.863323 0.121154 H 5.856783 10.927859 7.200958 0.121315 H 3.541854 15.724545 12.833788 0.121368 C 4.052288 16.897549 7.808268 0.587994 C 4.985667 17.848512 7.158226 -0.124661 C -0.625731 17.429101 7.061108 0.251662 C 6.832532 4.064773 6.721844 -0.165338 C 1.737357 13.265645 7.360231 0.587376 C 2.670738 12.227211 6.861693 -0.124890 C 4.004140 12.352810 7.273472 0.253355 C 2.202658 11.265033 6.067917 -0.165729 C 6.367227 14.693586 10.729570 0.585814 C 7.300610 14.781057 11.878149 -0.125737 C 1.689211 15.074869 11.563487 0.253670 C 4.517587 7.098585 0.159273 -0.165557 C 2.892512 5.530841 5.140766 0.587985 C 1.959133 4.579878 5.790808 -0.124663 C 7.570531 4.999289 5.887926 0.251650 C 0.112268 18.363617 6.227190 -0.165345 C 5.207443 9.162745 5.588803 0.587369 C 4.274062 10.201179 6.087341 -0.124889 C 2.940660 10.075580 5.675562 0.253347 C 4.742142 11.163357 6.881117 -0.165731 C 0.577573 7.734804 2.219464 0.585815 C -0.355810 7.647333 1.070885 -0.125741 C 5.255589 7.353521 1.385547 0.253657 C 2.427213 15.329805 12.789761 -0.165563 O 4.475228 15.845657 8.529529 -0.586130 O 2.839726 17.186875 8.086672 -0.530458 O -0.011809 16.208997 7.317499 -0.532727 O 2.160295 14.416221 7.910565 -0.585536 O 0.524794 13.362087 6.970465 -0.530821 O 4.618061 13.184903 8.201918 -0.534087 O 6.790164 14.594901 9.457974 -0.584985 O 5.154666 14.307818 10.840931 -0.529331 O 2.303129 15.462880 10.378651 -0.534301 O 2.469572 6.582733 4.419505 -0.586138 O 4.105074 5.241515 4.862362 -0.530453 O 6.956609 6.219393 5.631535 -0.532738 O 4.784505 8.012169 5.038469 -0.585568 O 6.420006 9.066303 5.978569 -0.530835 O 2.326739 9.243487 4.747116 -0.534107 O 0.154636 7.833489 3.491060 -0.585028 O 1.790134 8.120572 2.108103 -0.529331 O 4.641671 6.965510 2.570383 -0.534341 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 5.853771 14.508925 7.511735 0.978921 138.417907 0.28138396E+04 0.98963856E+05 20.859117 16.584687 0.146235 1.866901 0.999043 51.462488 146.767847 0.475097 0.366561 -1.171411 0.040065 -0.048402 -0.009597 0.063561 0.139838 0.012930 0.014827 -0.049719 0.146484 -0.166446 0.043602 0.122844 26.861606 33.480299 4.165120 -0.779099 32.335887 2.085513 14.768633 3.835368 2 Fe 3.538841 14.203152 9.577106 0.979002 138.290765 0.28110151E+04 0.98836823E+05 20.844565 16.574775 0.146668 1.867292 0.999058 51.444204 146.681216 0.475321 0.366491 -1.171501 0.039593 0.015938 0.046298 0.062970 -0.059226 -0.128146 -0.028306 -0.072879 0.075395 -0.167088 0.043629 0.123459 26.840885 33.448367 -2.756501 -3.220927 17.343940 6.559469 29.730349 3.834845 3 Fe 1.223905 16.144703 8.809228 0.978660 138.336692 0.28121183E+04 0.98885177E+05 20.848609 16.577669 0.149087 1.867858 0.999057 51.453929 146.715379 0.475296 0.366475 -1.171515 0.040356 0.032359 -0.036084 0.063069 -0.081503 0.115079 0.013156 -0.098523 0.000063 -0.166808 0.043196 0.123613 26.846599 33.456769 -1.409000 3.996048 20.956501 -8.644904 26.126526 3.836282 4 Fe 1.091029 7.919465 5.437299 0.978991 138.412383 0.28136984E+04 0.98957537E+05 20.858470 16.584181 0.146321 1.866933 0.999042 51.461653 146.763904 0.475109 0.366557 -1.171415 -0.040064 0.048399 0.009584 0.063557 0.139820 0.012964 0.014794 -0.049842 0.146398 -0.166425 0.043577 0.122847 26.860767 33.479263 4.165075 -0.779036 32.334828 2.085397 14.768209 3.835441 5 Fe 3.405959 8.225238 3.371928 0.979074 138.287710 0.28109265E+04 0.98832884E+05 20.844212 16.574463 0.146687 1.867302 0.999058 51.443699 146.678939 0.475328 0.366489 -1.171503 -0.039586 -0.015952 -0.046292 0.062964 -0.059357 -0.128161 -0.028436 -0.072577 0.074839 -0.167133 0.043681 0.123452 26.840466 33.447995 -2.756534 -3.220944 17.343645 6.559451 29.729757 3.834907 6 Fe 5.720895 6.283687 4.139806 0.978745 138.331930 0.28119963E+04 0.98879750E+05 20.848078 16.577250 0.149135 1.867879 0.999056 51.453151 146.712013 0.475305 0.366473 -1.171518 -0.040353 -0.032362 0.036112 0.063085 -0.081339 0.115429 0.013449 -0.097921 -0.001735 -0.166964 0.043352 0.123612 26.845909 33.455717 -1.408967 3.995953 20.956035 -8.644763 26.125976 3.836329 7 H 5.717892 4.224015 7.085711 0.121156 2.273478 0.20156897E+02 0.24367995E+03 2.608836 2.425172 -1.552673 2.073875 0.994864 4.427623 12.765445 0.463039 1.094190 -0.754284 -0.048970 0.006327 0.026256 0.055924 -0.014821 -0.009680 0.002830 0.007592 -0.034894 -0.016075 -0.007565 0.023640 2.720046 3.610667 -0.188200 -0.288249 2.445834 -0.288753 2.103638 0.000171 8 H 1.088017 11.500531 5.748076 0.121314 2.274609 0.20168659E+02 0.24385883E+03 2.609772 2.425923 -1.557305 2.071957 0.994884 4.428151 12.768121 0.462952 1.094229 -0.754274 -0.048816 0.019482 -0.018551 0.055738 -0.001102 0.017762 0.004591 0.020389 0.003585 -0.016269 -0.007495 0.023764 2.721106 3.612396 -0.155652 0.307350 2.440061 0.292711 2.110862 0.000170 9 H 3.402946 6.703845 0.115246 0.121369 2.275147 0.20174642E+02 0.24395179E+03 2.610301 2.426371 -1.555583 2.072808 0.994948 4.428545 12.770229 0.462880 1.094308 -0.754252 -0.048755 -0.025689 -0.007717 0.055646 0.015940 -0.008061 -0.007424 0.015497 -0.011543 -0.016244 -0.007608 0.023852 2.721664 3.613330 0.344136 -0.018985 1.939980 -0.003829 2.611683 0.000171 10 H 1.226908 18.204375 5.863323 0.121154 2.273524 0.20157394E+02 0.24368740E+03 2.608867 2.425197 -1.552700 2.073860 0.994864 4.427672 12.765613 0.463038 1.094186 -0.754285 0.048970 -0.006326 -0.026256 0.055923 -0.014820 -0.009681 0.002829 0.007593 -0.034895 -0.016076 -0.007564 0.023640 2.720080 3.610718 -0.188204 -0.288255 2.445862 -0.288759 2.103659 0.000171 11 H 5.856783 10.927859 7.200958 0.121315 2.274604 0.20168611E+02 0.24385812E+03 2.609770 2.425921 -1.557304 2.071959 0.994884 4.428144 12.768101 0.462952 1.094230 -0.754274 0.048816 -0.019483 0.018551 0.055738 -0.001103 0.017762 0.004591 0.020389 0.003584 -0.016269 -0.007494 0.023764 2.721104 3.612392 -0.155649 0.307352 2.440058 0.292711 2.110862 0.000171 12 H 3.541854 15.724545 12.833788 0.121368 2.275182 0.20175024E+02 0.24395753E+03 2.610325 2.426391 -1.555599 2.072798 0.994948 4.428581 12.770357 0.462879 1.094306 -0.754253 0.048755 0.025689 0.007719 0.055647 0.015940 -0.008060 -0.007424 0.015497 -0.011545 -0.016244 -0.007607 0.023851 2.721690 3.613367 0.344141 -0.018992 1.939994 -0.003832 2.611708 0.000171 13 C 4.052288 16.897549 7.808268 0.587994 28.915825 0.27787652E+03 0.59001482E+04 8.722982 5.920162 -0.050682 2.032545 0.999479 22.790367 64.339029 0.609886 0.472984 -1.020560 -0.042409 -0.030916 0.052164 0.073996 0.012440 0.041084 0.044090 -0.029649 0.166745 -0.057930 -0.032731 0.090662 11.645167 13.225295 2.712906 -3.099142 13.578307 -5.533639 8.131901 -0.016035 14 C 4.985667 17.848512 7.158226 -0.124661 48.649890 0.46578994E+03 0.11097801E+05 11.429302 7.131727 -0.103714 1.948288 0.999105 29.132040 83.244152 0.627811 0.409478 -1.072856 -0.005246 0.059440 -0.014587 0.061428 0.013543 -0.015869 0.014440 -0.009808 0.143417 -0.043291 -0.009600 0.052891 16.411008 16.591464 1.208757 -2.910107 21.883981 -8.941092 10.757577 0.005176 15 C -0.625731 17.429101 7.061108 0.251662 41.649453 0.39629016E+03 0.91120437E+04 10.626320 6.786235 -0.005194 1.998977 0.999625 26.398814 75.284278 0.611263 0.435789 -1.051187 0.031295 -0.100062 0.003537 0.104901 -0.035396 -0.000577 -0.013076 -0.057537 0.005308 -0.047289 -0.000376 0.047665 15.044979 14.302241 -2.997437 -0.156993 21.009810 -8.122933 9.822886 0.009903 16 C 6.832532 4.064773 6.721844 -0.165338 51.145390 0.53154356E+03 0.13110603E+05 11.828307 7.628896 -0.083873 1.928105 0.999546 31.245787 91.322678 0.604793 0.410597 -1.070398 0.024682 -0.022200 0.028170 0.043538 -0.010975 0.019344 0.047984 -0.005810 -0.003356 -0.055644 0.005816 0.049828 16.690813 13.544092 1.034456 -2.481406 24.277912 -10.634838 12.250435 0.007261 17 C 1.737357 13.265645 7.360231 0.587376 28.914282 0.27786187E+03 0.58996922E+04 8.722205 5.919691 -0.050396 2.032550 0.999513 22.790512 64.336260 0.609965 0.472934 -1.020599 -0.042729 0.061077 0.000172 0.074540 0.029038 -0.031639 -0.052083 -0.042116 0.127458 -0.057531 -0.033458 0.090989 11.643951 13.224588 -4.039740 -0.799656 14.283786 5.124249 7.423481 -0.016025 18 C 2.670738 12.227211 6.861693 -0.124890 48.685926 0.46613371E+03 0.11108454E+05 11.436374 7.135431 -0.104978 1.947676 0.999123 29.142260 83.292730 0.627483 0.409601 -1.072735 -0.006215 -0.041833 -0.043822 0.060902 -0.020717 -0.004143 -0.035920 -0.046946 0.028999 -0.043336 -0.009141 0.052477 16.422376 16.603381 -3.127139 0.408425 21.297352 9.295280 11.366396 0.005166 19 C 4.004140 12.352810 7.273472 0.253355 41.610255 0.39584631E+03 0.90997884E+04 10.622939 6.784407 -0.012656 1.996897 0.999642 26.381839 75.240901 0.611045 0.436042 -1.050977 0.031690 0.053011 0.085119 0.105165 0.017764 0.031365 0.018503 -0.048614 0.026823 -0.047204 -0.001323 0.048527 15.039744 14.298479 1.361940 2.673408 19.646623 8.901414 11.174130 0.009896 20 C 2.202658 11.265033 6.067917 -0.165729 51.110951 0.53116293E+03 0.13098354E+05 11.821385 7.624795 -0.086029 1.927664 0.999527 31.235815 91.271841 0.605142 0.410450 -1.070536 0.024905 0.035808 0.005197 0.043926 0.022360 -0.000263 -0.022179 0.039366 0.131988 -0.055889 0.005845 0.050044 16.680382 13.537691 -2.665431 0.344728 24.450450 10.517256 12.053005 0.007262 21 C 6.367227 14.693586 10.729570 0.585814 28.954285 0.27830119E+03 0.59110145E+04 8.727436 5.922675 -0.055869 2.030848 0.999555 22.809371 64.388271 0.610109 0.472663 -1.020803 -0.042024 -0.029506 -0.052566 0.073483 -0.041626 -0.009631 0.007667 -0.118741 -0.103511 -0.057390 -0.033207 0.090597 11.651673 13.231959 1.328121 3.902114 4.703181 0.408827 17.019880 -0.016023 22 C 7.300610 14.781057 11.878149 -0.125737 48.724672 0.46650692E+03 0.11119911E+05 11.442966 7.138857 -0.108837 1.946458 0.999135 29.156299 83.350753 0.627238 0.409667 -1.072660 -0.006341 -0.016754 0.058402 0.061087 0.007168 0.020200 0.022133 -0.073194 -0.045777 -0.044093 -0.009656 0.053749 16.432869 16.611570 1.918213 2.506348 5.802201 -0.347630 26.884837 0.005168 23 C 1.689211 15.074869 11.563487 0.253670 41.600275 0.39573927E+03 0.90967151E+04 10.621365 6.783528 -0.006204 1.998809 0.999636 26.378149 75.227906 0.611079 0.436047 -1.050974 0.031617 0.046393 -0.088199 0.104551 0.018892 -0.030866 -0.005410 -0.024189 0.096806 -0.046894 -0.001390 0.048283 15.037382 14.295613 1.634047 -2.515349 5.582702 -0.781983 25.233830 0.009886 24 C 4.517587 7.098585 0.159273 -0.165557 51.105603 0.53108983E+03 0.13096101E+05 11.820281 7.624061 -0.085326 1.927903 0.999515 31.234384 91.266101 0.605196 0.410427 -1.070551 0.025140 -0.013643 -0.033959 0.044400 -0.011079 -0.019782 -0.026571 -0.044612 -0.117699 -0.056324 0.005963 0.050361 16.678668 13.536477 1.631241 2.135812 6.043666 0.109522 30.455862 0.007262 25 C 2.892512 5.530841 5.140766 0.587985 28.915773 0.27787649E+03 0.59001416E+04 8.722936 5.920139 -0.050660 2.032550 0.999479 22.790362 64.338773 0.609891 0.472980 -1.020563 0.042413 0.030916 -0.052163 0.073998 0.012439 0.041088 0.044085 -0.029644 0.166737 -0.057929 -0.032728 0.090658 11.645095 13.225212 2.712889 -3.099120 13.578219 -5.533600 8.131853 -0.016048 26 C 1.959133 4.579878 5.790808 -0.124663 48.649752 0.46578904E+03 0.11097768E+05 11.429258 7.131707 -0.103666 1.948301 0.999106 29.132011 83.243870 0.627814 0.409476 -1.072857 0.005246 -0.059442 0.014589 0.061430 0.013544 -0.015868 0.014440 -0.009807 0.143418 -0.043291 -0.009599 0.052890 16.410932 16.591404 1.208725 -2.910081 21.883872 -8.941039 10.757522 0.005179 27 C 7.570531 4.999289 5.887926 0.251650 41.649190 0.39628735E+03 0.91119593E+04 10.626262 6.786199 -0.005111 1.999006 0.999625 26.398730 75.283857 0.611266 0.435787 -1.051189 -0.031296 0.100068 -0.003535 0.104907 -0.035405 -0.000581 -0.013085 -0.057544 0.005319 -0.047302 -0.000373 0.047675 15.044898 14.302151 -2.997436 -0.156981 21.009703 -8.122897 9.822842 0.009900 28 C 0.112268 18.363617 6.227190 -0.165345 51.145387 0.53154397E+03 0.13110614E+05 11.828288 7.628889 -0.083845 1.928112 0.999547 31.245846 91.322808 0.604794 0.410596 -1.070399 -0.024681 0.022200 -0.028168 0.043537 -0.010975 0.019345 0.047980 -0.005811 -0.003346 -0.055640 0.005815 0.049826 16.690765 13.544109 1.034465 -2.481418 24.277795 -10.634778 12.250391 0.007254 29 C 5.207443 9.162745 5.588803 0.587369 28.914510 0.27786411E+03 0.58997557E+04 8.722251 5.919715 -0.050417 2.032541 0.999514 22.790698 64.337012 0.609964 0.472934 -1.020598 0.042731 -0.061082 -0.000162 0.074545 0.029041 -0.031644 -0.052078 -0.042119 0.127431 -0.057531 -0.033454 0.090985 11.644016 13.224707 -4.039788 -0.799673 14.283827 5.124265 7.423515 -0.016043 30 C 4.274062 10.201179 6.087341 -0.124889 48.686556 0.46613891E+03 0.11108621E+05 11.436502 7.135491 -0.105048 1.947653 0.999123 29.142463 83.293761 0.627477 0.409604 -1.072732 0.006216 0.041832 0.043825 0.060903 -0.020716 -0.004142 -0.035925 -0.046949 0.028982 -0.043335 -0.009146 0.052482 16.422576 16.603634 -3.127186 0.408433 21.297576 9.295384 11.366517 0.005168 31 C 2.940660 10.075580 5.675562 0.253347 41.611271 0.39585568E+03 0.91000694E+04 10.623127 6.784500 -0.012779 1.996852 0.999642 26.382271 75.242720 0.611038 0.436044 -1.050974 -0.031689 -0.053010 -0.085121 0.105166 0.017761 0.031373 0.018503 -0.048618 0.026807 -0.047210 -0.001319 0.048530 15.040037 14.298784 1.361952 2.673455 19.647001 8.901593 11.174325 0.009889 32 C 4.742142 11.163357 6.881117 -0.165731 51.110744 0.53116140E+03 0.13098303E+05 11.821346 7.624779 -0.086019 1.927668 0.999527 31.235760 91.271569 0.605143 0.410449 -1.070537 -0.024906 -0.035807 -0.005198 0.043926 0.022358 -0.000265 -0.022179 0.039362 0.131976 -0.055885 0.005844 0.050041 16.680312 13.537644 -2.665374 0.344756 24.450325 10.517206 12.052967 0.007256 33 C 0.577573 7.734804 2.219464 0.585815 28.954722 0.27830531E+03 0.59111335E+04 8.727545 5.922733 -0.056009 2.030797 0.999554 22.809666 64.389614 0.610102 0.472666 -1.020800 0.042025 0.029512 0.052567 0.073487 -0.041643 -0.009633 0.007669 -0.118729 -0.103491 -0.057397 -0.033202 0.090599 11.651830 13.232211 1.328150 3.902203 4.703234 0.408834 17.020045 -0.016026 34 C -0.355810 7.647333 1.070885 -0.125741 48.726081 0.46651935E+03 0.11120303E+05 11.443232 7.138985 -0.108989 1.946406 0.999135 29.156779 83.353005 0.627227 0.409670 -1.072655 0.006341 0.016758 -0.058405 0.061092 0.007165 0.020199 0.022150 -0.073189 -0.045789 -0.044094 -0.009665 0.053759 16.433286 16.612060 1.918274 2.506395 5.802319 -0.347640 26.885478 0.005170 35 C 5.255589 7.353521 1.385547 0.253657 41.601751 0.39575293E+03 0.90971258E+04 10.621640 6.783664 -0.006438 1.998726 0.999636 26.378785 75.230611 0.611069 0.436049 -1.050970 -0.031617 -0.046395 0.088200 0.104553 0.018911 -0.030876 -0.005391 -0.024190 0.096822 -0.046917 -0.001373 0.048290 15.037806 14.296067 1.634096 -2.515423 5.582827 -0.781990 25.234523 0.009875 36 C 2.427213 15.329805 12.789761 -0.165563 51.105585 0.53109060E+03 0.13096121E+05 11.820257 7.624053 -0.085304 1.927908 0.999515 31.234445 91.266203 0.605198 0.410426 -1.070552 -0.025140 0.013638 0.033960 0.044399 -0.011078 -0.019780 -0.026564 -0.044609 -0.117690 -0.056317 0.005962 0.050354 16.678617 13.536456 1.631240 2.135713 6.043654 0.109499 30.455741 0.007253 37 O 4.475228 15.845657 8.529529 -0.586130 46.719454 0.69870793E+03 0.17993836E+05 10.471588 8.255023 -0.193172 1.956812 0.997989 29.778790 81.905890 0.650288 0.365740 -1.129929 -0.039865 0.054619 0.045264 0.081371 -0.026897 0.029954 -0.002832 -0.074444 0.019172 -0.060728 0.013665 0.047064 13.153653 11.714264 -1.679806 -0.179365 17.594352 -5.952850 10.152343 0.046720 38 O 2.839726 17.186875 8.086672 -0.530458 37.017267 0.49716135E+03 0.11720853E+05 8.824145 6.854782 0.419735 2.192207 0.997296 27.132992 70.647247 0.733032 0.354422 -1.142564 0.053728 -0.032672 0.016257 0.064950 0.018109 0.022563 0.049025 0.058419 0.067452 -0.067566 0.001396 0.066170 10.757115 17.460930 1.549273 -2.939606 8.170294 -2.058322 6.640122 0.035239 39 O -0.011809 16.208997 7.317499 -0.532727 49.841124 0.61215536E+03 0.15254265E+05 10.915529 7.657561 -0.428017 1.899905 0.996914 28.563674 77.315935 0.684267 0.359212 -1.134871 -0.016914 0.066846 -0.054014 0.087590 -0.064370 0.014786 -0.019936 -0.074351 -0.070598 -0.062797 -0.028597 0.091394 15.203020 12.488158 -5.018168 3.269512 22.842984 -7.450184 10.277918 0.076090 40 O 2.160295 14.416221 7.910565 -0.585536 46.695601 0.69829864E+03 0.17980359E+05 10.467620 8.252283 -0.189016 1.958006 0.998014 29.770608 81.872200 0.650445 0.365711 -1.129970 -0.039941 0.011451 -0.069924 0.081337 0.039285 0.008034 0.013506 -0.057096 0.073282 -0.060789 0.013622 0.047167 13.148122 11.708880 0.685446 1.544092 17.161271 6.196250 10.574216 0.046725 41 O 0.524794 13.362087 6.970465 -0.530821 37.042627 0.49754422E+03 0.11732150E+05 8.827895 6.857196 0.422457 2.192759 0.997305 27.142901 70.680132 0.732938 0.354399 -1.142581 0.053767 0.029972 0.020013 0.064728 0.010582 -0.026617 -0.051931 0.053268 0.054448 -0.067569 0.001390 0.066179 10.762362 17.470301 -3.322932 0.127567 8.809304 1.692759 6.007481 0.035213 42 O 4.618061 13.184903 8.201918 -0.534087 49.889293 0.61286926E+03 0.15276532E+05 10.921764 7.661501 -0.424878 1.900668 0.996919 28.581600 77.376240 0.684160 0.359163 -1.134908 -0.017008 -0.080097 -0.029957 0.087191 0.044866 0.048363 0.040920 -0.037681 0.039815 -0.062897 -0.028103 0.091000 15.212307 12.496354 5.344039 2.712695 19.883593 9.171875 13.256974 0.076052 43 O 6.790164 14.594901 9.457974 -0.584985 46.654393 0.69753006E+03 0.17955239E+05 10.460957 8.247308 -0.186311 1.959197 0.998059 29.756306 81.814976 0.650706 0.365673 -1.130024 -0.040032 -0.066172 0.025963 0.081580 -0.012991 -0.038515 -0.010155 -0.051972 0.090121 -0.061412 0.014008 0.047404 13.139534 11.698609 0.993360 -1.363062 6.851039 -0.244975 20.868954 0.046660 44 O 5.154666 14.307818 10.840931 -0.529331 36.964347 0.49634018E+03 0.11696349E+05 8.815194 6.848707 0.416618 2.191658 0.997343 27.114606 70.577749 0.733443 0.354380 -1.142628 0.054477 0.002662 -0.036357 0.065549 -0.028671 0.004473 0.002782 -0.030165 -0.202998 -0.068065 0.001836 0.066229 10.745166 17.441077 1.769029 2.808184 5.235588 0.366199 9.558834 0.035266 45 O 2.303129 15.462880 10.378651 -0.534301 49.889776 0.61288875E+03 0.15276807E+05 10.920955 7.660946 -0.419311 1.902326 0.996771 28.583133 77.374359 0.684291 0.359099 -1.134982 -0.017488 0.013998 0.084628 0.087542 0.019713 -0.063676 -0.021022 -0.002482 0.142270 -0.063187 -0.028231 0.091418 15.211217 12.494807 -0.322534 -5.985165 6.970090 -1.716460 26.168756 0.076069 46 O 2.469572 6.582733 4.419505 -0.586138 46.719378 0.69870712E+03 0.17993791E+05 10.471531 8.254986 -0.192996 1.956863 0.997990 29.778834 81.905673 0.650294 0.365737 -1.129932 0.039860 -0.054621 -0.045267 0.081371 -0.026896 0.029961 -0.002830 -0.074435 0.019159 -0.060729 0.013666 0.047063 13.153571 11.714214 -1.679789 -0.179366 17.594232 -5.952795 10.152268 0.046724 47 O 4.105074 5.241515 4.862362 -0.530453 37.017107 0.49715870E+03 0.11720780E+05 8.824150 6.854788 0.419692 2.192199 0.997296 27.132851 70.646948 0.733028 0.354425 -1.142561 -0.053731 0.032672 -0.016250 0.064950 0.018111 0.022547 0.049015 0.058404 0.067519 -0.067557 0.001398 0.066159 10.757124 17.460921 1.549297 -2.939620 8.170316 -2.058338 6.640135 0.035243 48 O 6.956609 6.219393 5.631535 -0.532738 49.841970 0.61216409E+03 0.15254563E+05 10.915756 7.657692 -0.428168 1.899864 0.996913 28.563673 77.316576 0.684250 0.359219 -1.134863 0.016907 -0.066854 0.054007 0.087590 -0.064377 0.014789 -0.019937 -0.074377 -0.070512 -0.062823 -0.028570 0.091393 15.203389 12.488431 -5.018307 3.269608 22.843560 -7.450432 10.278175 0.076093 49 O 4.784505 8.012169 5.038469 -0.585568 46.697301 0.69832811E+03 0.17981329E+05 10.467912 8.252490 -0.189048 1.957989 0.998014 29.771140 81.874455 0.650432 0.365714 -1.129966 0.039929 -0.011451 0.069929 0.081336 0.039297 0.008036 0.013517 -0.057065 0.073299 -0.060793 0.013614 0.047178 13.148519 11.709271 0.685408 1.544120 17.161747 6.196463 10.574538 0.046724 50 O 6.420006 9.066303 5.978569 -0.530835 37.043394 0.49755561E+03 0.11732488E+05 8.828014 6.857272 0.422497 2.192766 0.997306 27.143216 70.681197 0.732935 0.354399 -1.142581 -0.053773 -0.029968 -0.020013 0.064732 0.010588 -0.026622 -0.051925 0.053266 0.054445 -0.067563 0.001381 0.066182 10.762528 17.470615 -3.322992 0.127567 8.809413 1.692786 6.007557 0.035204 51 O 2.326739 9.243487 4.747116 -0.534107 49.891469 0.61289760E+03 0.15277427E+05 10.922090 7.661689 -0.424889 1.900653 0.996919 28.582224 77.378604 0.684150 0.359164 -1.134906 0.017007 0.080100 0.029958 0.087194 0.044859 0.048375 0.040919 -0.037690 0.039822 -0.062906 -0.028098 0.091004 15.212812 12.496810 5.344254 2.712805 19.884255 9.172210 13.257372 0.076052 52 O 0.154636 7.833489 3.491060 -0.585028 46.656613 0.69756813E+03 0.17956500E+05 10.461367 8.247596 -0.186444 1.959149 0.998059 29.756927 81.817857 0.650686 0.365678 -1.130017 0.040023 0.066175 -0.025968 0.081580 -0.013001 -0.038518 -0.010170 -0.051982 0.090116 -0.061424 0.014017 0.047407 13.140089 11.699174 0.993427 -1.363068 6.851277 -0.244994 20.869817 0.046657 53 O 1.790134 8.120572 2.108103 -0.529331 36.964912 0.49634722E+03 0.11696565E+05 8.815313 6.848774 0.416582 2.191646 0.997343 27.114716 70.578345 0.733436 0.354382 -1.142626 -0.054477 -0.002664 0.036351 0.065546 -0.028674 0.004475 0.002787 -0.030185 -0.202983 -0.068061 0.001827 0.066234 10.745342 17.441449 1.769072 2.808240 5.235646 0.366209 9.558930 0.035271 54 O 4.641671 6.965510 2.570383 -0.534341 49.892991 0.61293032E+03 0.15278131E+05 10.921467 7.661245 -0.419355 1.902298 0.996771 28.584007 77.377937 0.684271 0.359103 -1.134977 0.017481 -0.013994 -0.084630 0.087543 0.019749 -0.063680 -0.021016 -0.002566 0.142299 -0.063234 -0.028191 0.091425 15.212002 12.495496 -0.322563 -5.985535 6.970374 -1.716519 26.170138 0.076069 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.999991 The total net atomic charge of the unit cell is 0.000004 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= 181509 The rms potential error without charges in kcal/mol is= 2.19859 The rms potential error with partial charges in kcal/mol is= 0.70277 The RRMSE value at monopole order= 0.31964 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70754 The RRMSE value at monopole order with cloud penetration is= 0.32182 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21794 The RRMSE value at dipole order= 0.09913 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20295 The RRMSE value at dipole order with cloud penetration= 0.09231 ****************************************************** 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.