50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.125600 0.000000 0.000000 }, { 2.249264 10.258407 0.000000 }, { 1.124636 5.129214 10.097993 }] Fe 4.029635 5.111872 5.127761 0.481748 Fe 9.217067 10.241075 4.970232 0.482940 H 7.400334 12.527572 5.479171 -0.005181 H 5.056258 12.850713 6.377892 0.082067 H 4.772770 11.783841 8.379315 0.124936 H 5.773373 9.561861 0.014137 0.124360 H 4.886351 5.405163 8.056179 0.089992 H 3.600070 5.634943 0.111078 0.126035 H 3.384215 4.672707 2.173088 0.090441 H 5.241886 8.831465 1.882266 0.124229 H 5.000839 7.754334 3.883688 0.084402 H 2.212902 7.398368 4.618822 -0.005167 H 7.994425 7.721507 3.720101 0.082155 H 7.710935 6.654630 1.718678 0.123184 H 9.836173 9.561861 -0.014137 0.124340 H 10.073781 10.534360 2.041814 0.088626 H 8.787506 10.764157 9.986915 0.125854 H 8.571649 9.801916 7.924905 0.089858 H 10.429321 13.960675 8.215727 0.123988 H 10.188272 12.883540 6.214305 0.084244 C 5.374920 2.459971 4.597414 0.480960 C 5.430153 13.229249 7.139887 0.050351 C 5.250622 12.580919 8.345991 -0.198843 C 5.782302 13.119487 9.505039 0.080680 C 6.506477 14.295100 9.367504 -0.196635 C 4.395309 4.618343 8.123633 0.068690 C 4.472622 7.350149 0.734932 0.079867 C 3.898203 6.090417 0.865802 -0.199700 C 3.771432 5.515948 2.111894 0.074148 C 4.871921 7.977965 1.908521 -0.200815 C 4.714380 7.322454 3.110586 0.053968 C 2.436752 7.589175 5.500579 0.479379 C 8.368319 8.100041 2.958106 0.049467 C 8.188788 7.451709 1.752002 -0.195384 C 8.720467 7.990274 0.592954 0.079479 C 9.444642 9.165887 0.730489 -0.196443 C 9.582739 9.747540 1.974360 0.070658 C 9.660057 12.479362 9.363061 0.079905 C 9.085638 11.219629 9.232191 -0.199040 C 8.958866 10.645157 7.986099 0.075308 C 10.059356 13.107175 8.189472 -0.199654 C 9.901814 12.451662 6.987407 0.054280 N 4.176310 6.109911 3.236205 -0.223321 N 3.858551 4.108499 7.008613 -0.223292 N 9.363743 11.239118 6.861788 -0.223965 N 9.045982 9.237699 3.089380 -0.223860 O 4.891243 3.492992 4.093928 -0.489345 O 8.381422 11.921299 4.016578 -0.481154 O 1.953076 8.622197 6.004065 -0.488935 O 3.193991 6.792098 6.081415 -0.479806 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 4.029635 5.111872 5.127761 0.481748 252.429514 0.52420487E+04 0.21510980E+06 30.337223 22.423821 0.247713 1.790498 0.999581 66.133286 202.858867 0.414952 0.359707 -1.178493 0.019928 0.008716 0.003457 0.022024 -0.139243 -0.081133 0.092348 -0.309394 0.302307 -0.263979 0.014591 0.249388 39.633731 23.077186 -9.327170 -5.031305 46.935855 -18.547580 48.888151 3.420517 2 Fe 9.217067 10.241075 4.970232 0.482940 251.910912 0.52285193E+04 0.21440731E+06 30.295187 22.392435 0.249853 1.791468 0.999578 66.064321 202.550812 0.415327 0.359629 -1.178605 0.020005 0.008768 -0.003535 0.022127 -0.136244 0.082616 -0.090946 -0.310689 0.302168 -0.263150 0.015541 0.247609 39.579566 23.047430 -9.316089 5.026620 46.872867 18.517655 48.818402 3.421183 3 H 7.400334 12.527572 5.479171 -0.005181 1.501118 0.11904932E+02 0.12990134E+03 2.180231 2.020083 -1.468297 2.129906 0.992446 4.602579 13.866951 0.436693 1.285414 -0.703692 -0.013988 -0.010540 0.051434 0.054334 0.002898 -0.001934 -0.001261 0.008376 0.029859 -0.010089 -0.000360 0.010450 2.260614 1.901073 -0.164048 -0.335435 1.809806 -0.197243 3.070964 -0.001563 4 H 5.056258 12.850713 6.377892 0.082067 1.369557 0.10553948E+02 0.11123327E+03 2.056095 1.915388 -1.117037 2.337425 0.995314 3.828829 11.169027 0.445817 1.303557 -0.704449 -0.017315 -0.022972 -0.033679 0.044293 0.014709 0.000851 0.005888 -0.015619 0.012619 -0.018995 0.002054 0.016941 2.106910 1.961846 0.227407 0.306467 1.755681 0.331316 2.603204 -0.003100 5 H 4.772770 11.783841 8.379315 0.124936 1.081263 0.81700175E+01 0.80712218E+02 1.753962 1.685383 -0.995235 2.416078 0.997823 3.447900 9.715262 0.475537 1.303784 -0.704914 -0.018844 -0.031954 0.001308 0.037120 0.015258 0.004186 0.001964 -0.018602 0.012055 -0.020182 0.003212 0.016970 1.770445 1.765546 0.383504 -0.027662 1.925318 -0.116032 1.620472 -0.000452 6 H 5.773373 9.561861 0.014137 0.124360 1.071753 0.79233595E+01 0.77074679E+02 1.689171 1.616923 -0.959944 2.430715 0.998241 3.333885 9.087298 0.508866 1.237372 -0.719777 0.015671 0.015712 0.029548 0.036953 0.014469 0.004642 0.003231 -0.014418 0.019561 -0.019625 0.003784 0.015841 1.705934 1.574221 0.149265 0.255293 1.493961 0.131317 2.049619 -0.000415 7 H 4.886351 5.405163 8.056179 0.089992 1.425783 0.10806101E+02 0.11332377E+03 2.040726 1.886206 -0.961823 2.416575 0.997631 3.592673 10.088548 0.473057 1.234640 -0.721902 0.021987 0.041927 0.001699 0.047373 0.018426 0.011388 0.004333 -0.016152 0.014762 -0.024473 0.001182 0.023291 2.099772 1.947447 0.533027 -0.052005 2.596302 -0.268396 1.755567 -0.002077 8 H 3.600070 5.634943 0.111078 0.126035 1.073707 0.79460205E+01 0.77211618E+02 1.682303 1.612892 -0.884621 2.466382 0.999031 3.288697 8.906913 0.513430 1.227699 -0.722486 -0.011527 -0.017672 -0.029067 0.035917 0.011877 0.003144 0.003610 -0.021568 0.020016 -0.019457 0.004275 0.015181 1.693614 1.471488 0.128762 0.204884 1.555244 0.166431 2.054110 -0.000541 9 H 3.384215 4.672707 2.173088 0.090441 1.443979 0.10844999E+02 0.11380519E+03 2.052814 1.884697 -1.049852 2.376376 0.996695 3.615374 10.147206 0.475213 1.228245 -0.723023 -0.016028 -0.045058 -0.001474 0.047847 0.017063 0.008763 0.007969 -0.027981 0.015082 -0.025315 -0.000208 0.025522 2.124726 1.797619 0.444674 -0.031671 2.792451 -0.304399 1.784108 -0.001978 10 H 5.241886 8.831465 1.882266 0.124229 1.071520 0.80971170E+01 0.79477881E+02 1.715213 1.656052 -0.917518 2.449554 0.998612 3.382265 9.369976 0.491294 1.270132 -0.712529 0.014478 0.034702 -0.001388 0.037627 0.012978 0.003561 0.002362 -0.025785 0.011919 -0.020514 0.003249 0.017265 1.725212 1.619698 0.305351 -0.045216 1.965459 -0.098763 1.590478 -0.000694 11 H 5.000839 7.754334 3.883688 0.084402 1.351873 0.10413967E+02 0.10918797E+03 2.028440 1.895713 -1.006482 2.390611 0.996981 3.748976 10.841286 0.451426 1.294078 -0.707056 0.012572 0.024689 0.034704 0.044407 0.012264 0.000124 0.005689 -0.022097 0.017454 -0.019613 0.003344 0.016268 2.075009 1.819754 0.193167 0.210480 1.806023 0.383777 2.599249 -0.002822 12 H 2.212902 7.398368 4.618822 -0.005167 1.494835 0.11843457E+02 0.12903366E+03 2.172409 2.013598 -1.453578 2.136374 0.992676 4.589781 13.807458 0.437909 1.283802 -0.704075 -0.014169 -0.010641 -0.051748 0.054698 0.002617 0.001729 0.001157 0.008307 0.029778 -0.009893 -0.000432 0.010324 2.252113 1.894835 -0.163015 0.333405 1.803837 0.196122 3.057668 -0.001581 13 H 7.994425 7.721507 3.720101 0.082155 1.368011 0.10540652E+02 0.11106544E+03 2.055306 1.914772 -1.120536 2.336007 0.995352 3.826821 11.164177 0.445653 1.304362 -0.704294 -0.016997 -0.022883 0.033945 0.044326 0.014675 -0.000964 -0.005858 -0.015391 0.012566 -0.018884 0.001992 0.016893 2.106038 1.961167 0.227278 -0.306273 1.755084 -0.331077 2.601862 -0.003080 14 H 7.710935 6.654630 1.718678 0.123184 1.085341 0.82038875E+01 0.81090350E+02 1.754236 1.685554 -0.983281 2.419575 0.997965 3.453875 9.718909 0.477155 1.298665 -0.705959 -0.019083 -0.032598 -0.001331 0.037796 0.015404 -0.004374 -0.001909 -0.018428 0.012512 -0.020375 0.003356 0.017019 1.770729 1.765831 0.383856 0.027685 1.925893 0.116086 1.620464 -0.000490 15 H 9.836173 9.561861 -0.014137 0.124340 1.070344 0.79087641E+01 0.76878081E+02 1.685601 1.613758 -0.952651 2.433296 0.998338 3.332150 9.071954 0.510285 1.234809 -0.720330 0.016141 0.015683 -0.029109 0.036794 0.014274 -0.004764 -0.003425 -0.014432 0.020245 -0.019571 0.003690 0.015881 1.702246 1.571017 0.148709 -0.254254 1.491048 -0.130731 2.044672 -0.000438 16 H 10.073781 10.534360 2.041814 0.088626 1.428686 0.10830686E+02 0.11363389E+03 2.042680 1.887727 -0.961165 2.416689 0.997645 3.596132 10.097028 0.473152 1.233825 -0.722099 0.022146 0.042548 -0.001589 0.047993 0.018488 -0.011289 -0.004477 -0.016169 0.014439 -0.024406 0.001009 0.023397 2.101895 1.949325 0.534145 0.052116 2.599440 0.268824 1.756919 -0.002065 17 H 8.787506 10.764157 9.986915 0.125854 1.074821 0.79570197E+01 0.77356273E+02 1.684754 1.615036 -0.892858 2.463278 0.998989 3.289731 8.916043 0.512526 1.229264 -0.722153 -0.011754 -0.018017 0.029247 0.036306 0.011683 -0.003111 -0.003315 -0.021644 0.020270 -0.019394 0.004558 0.014836 1.696129 1.473401 0.129145 -0.205526 1.557390 -0.167063 2.057595 -0.000582 18 H 8.571649 9.801916 7.924905 0.089858 1.442091 0.10826659E+02 0.11354105E+03 2.048990 1.881551 -1.043861 2.378395 0.996766 3.614066 10.133449 0.476298 1.226221 -0.723471 -0.016452 -0.045364 0.001871 0.048291 0.017018 -0.008788 -0.007700 -0.027896 0.014816 -0.025255 -0.000045 0.025301 2.120574 1.794501 0.443330 0.031585 2.786316 0.303445 1.780903 -0.001928 19 H 10.429321 13.960675 8.215727 0.123988 1.074137 0.81240474E+01 0.79827678E+02 1.719833 1.660255 -0.972383 2.424572 0.998230 3.387543 9.397021 0.489911 1.272355 -0.712046 0.014275 0.034607 0.001255 0.037457 0.013193 -0.003444 -0.002126 -0.025759 0.011823 -0.020635 0.003345 0.017290 1.729925 1.623981 0.306827 0.045354 1.971377 0.099079 1.594419 -0.000740 20 H 10.188272 12.883540 6.214305 0.084244 1.349844 0.10390535E+02 0.10882530E+03 2.021556 1.889775 -0.984885 2.398792 0.997276 3.745142 10.806318 0.453733 1.288883 -0.708129 0.012687 0.024780 -0.034943 0.044677 0.012192 -0.000191 -0.005650 -0.022435 0.017465 -0.019656 0.003341 0.016315 2.067740 1.813912 0.192101 -0.209410 1.800113 -0.381841 2.589197 -0.002780 21 C 5.374920 2.459971 4.597414 0.480960 22.846488 0.22791130E+03 0.46603154E+04 7.388907 5.311580 0.039181 2.049767 0.999469 23.849219 68.686472 0.645273 0.464208 -1.013239 0.011727 0.011776 -0.072204 0.074092 0.100947 0.045854 0.029284 0.091896 -0.069788 -0.099282 -0.041326 0.140607 8.764502 7.198695 -4.655656 -0.762221 11.469662 -0.394401 7.625147 0.002619 22 C 5.430153 13.229249 7.139887 0.050351 27.095121 0.35096541E+03 0.78860644E+04 7.985156 6.324224 0.152130 2.048819 0.999678 27.379117 79.054364 0.637865 0.427348 -1.048632 0.030025 0.046390 0.018882 0.058396 -0.002447 0.008403 0.038740 0.008662 -0.027438 -0.044648 0.009526 0.035122 8.977286 6.567977 2.518956 -0.520597 8.251410 -2.146375 12.112469 -0.033191 23 C 5.250622 12.580919 8.345991 -0.198843 33.258458 0.46525073E+03 0.11167380E+05 9.082109 7.253398 0.051260 1.980683 0.999487 30.594328 89.981409 0.601748 0.424060 -1.055356 0.005762 0.009493 0.008610 0.014052 0.022788 -0.006590 -0.002745 -0.036469 -0.083339 -0.029733 -0.013743 0.043476 10.280897 7.389328 2.202278 0.215578 8.007673 -2.403795 15.445689 -0.024184 24 C 5.782302 13.119487 9.505039 0.080680 34.529529 0.42471823E+03 0.99119933E+04 9.397974 6.972023 -0.056790 1.993583 0.999557 26.817141 76.433651 0.611502 0.429188 -1.057795 0.004401 0.008795 -0.020765 0.022976 0.017805 0.006536 0.000051 -0.021644 0.028986 -0.026561 0.009067 0.017493 11.421905 7.305446 2.522672 -0.618495 9.073748 -4.274873 17.886520 -0.077791 25 C 6.506477 14.295100 9.367504 -0.196635 32.719688 0.45700779E+03 0.10902038E+05 8.946396 7.170382 0.083007 1.991904 0.999571 30.311633 88.382519 0.608597 0.421883 -1.058515 -0.003391 -0.013307 -0.001895 0.013862 0.008577 0.019934 0.027325 -0.000042 0.052619 -0.026972 -0.016560 0.043531 10.073383 7.158023 2.506802 -0.356196 9.284099 -3.628008 13.778028 -0.023089 26 C 4.395309 4.618343 8.123633 0.068690 26.658659 0.33868852E+03 0.75318135E+04 7.879746 6.206528 0.109029 2.040689 0.999663 26.871345 76.822129 0.645771 0.426509 -1.050672 -0.040150 -0.029748 -0.035626 0.061369 0.011462 0.017787 0.010733 -0.020779 -0.107346 -0.042731 0.005189 0.037542 8.841286 5.922309 1.907422 0.508302 8.452451 -2.542017 12.149100 -0.032474 27 C 4.472622 7.350149 0.734932 0.079867 34.495798 0.42978186E+03 0.10058629E+05 9.394965 7.014881 -0.074597 1.986497 0.999532 26.906374 76.764263 0.609525 0.429362 -1.057825 -0.003935 -0.009902 0.020083 0.022734 0.021115 0.008508 -0.002341 -0.014109 0.030577 -0.029109 0.010566 0.018542 11.398157 6.617927 2.203909 -0.860149 9.630817 -4.281495 17.945726 -0.075422 28 C 3.898203 6.090417 0.865802 -0.199700 32.721892 0.45407047E+03 0.10807777E+05 8.927772 7.132160 0.155539 2.015247 0.999670 30.209378 87.806860 0.612552 0.420098 -1.060299 0.003466 0.013477 0.001585 0.014006 0.006622 0.020081 0.028169 -0.014167 0.050244 -0.028234 -0.015938 0.044172 10.072571 6.277635 2.153627 -0.405765 10.015653 -3.726385 13.924425 -0.025889 29 C 3.771432 5.515948 2.111894 0.074148 26.864471 0.33613289E+03 0.74630067E+04 7.929417 6.187257 0.091268 2.034618 0.999699 26.834358 76.727660 0.645932 0.427087 -1.050012 0.036223 0.032682 0.034209 0.059586 0.007142 0.014776 0.014706 -0.027040 -0.104402 -0.041734 0.004423 0.037311 8.962254 5.244002 1.636749 0.250665 9.297218 -2.631860 12.345543 -0.030067 30 C 4.871921 7.977965 1.908521 -0.200815 33.020966 0.47095607E+03 0.11332634E+05 9.031305 7.300425 0.034823 1.974180 0.999557 30.652225 90.103673 0.599803 0.424372 -1.055738 -0.004381 -0.009079 -0.009000 0.013513 0.022098 -0.004102 -0.002446 -0.044589 -0.077005 -0.026860 -0.017573 0.044433 10.159000 6.692049 1.819869 -0.098365 8.447728 -2.280363 15.337223 -0.024922 31 C 4.714380 7.322454 3.110586 0.053968 26.801157 0.34768728E+03 0.77910645E+04 7.918270 6.291911 0.216561 2.071594 0.999744 27.211284 78.362627 0.640163 0.426980 -1.049266 -0.024108 -0.049590 -0.020106 0.058691 -0.004774 0.004346 0.038396 0.011362 -0.029298 -0.044685 0.011290 0.033395 8.889092 5.829427 2.116106 -0.600686 8.819373 -2.098173 12.018475 -0.030275 32 C 2.436752 7.589175 5.500579 0.479379 22.888188 0.22841202E+03 0.46730939E+04 7.398889 5.318616 0.032675 2.047607 0.999497 23.872604 68.771382 0.644631 0.464419 -1.013130 0.011234 0.012019 0.071184 0.073060 0.101751 -0.046824 -0.029356 0.091936 -0.070981 -0.099831 -0.042094 0.141925 8.777136 7.210945 -4.666542 0.761777 11.491170 0.393456 7.629291 0.002646 33 C 8.368319 8.100041 2.958106 0.049467 27.119269 0.35140055E+03 0.78977966E+04 7.987149 6.326190 0.157818 2.050261 0.999686 27.393829 79.090563 0.638101 0.427084 -1.048859 0.029918 0.046034 -0.018477 0.057928 -0.002669 -0.008583 -0.038720 0.008182 -0.031196 -0.045044 0.010028 0.035017 8.979222 6.569796 2.519677 0.520870 8.253546 2.147580 12.114325 -0.032408 34 C 8.188788 7.451709 1.752002 -0.195384 33.165776 0.46359298E+03 0.11118143E+05 9.068697 7.243555 0.044334 1.979479 0.999525 30.539157 89.793668 0.601745 0.424422 -1.055085 0.004788 0.009301 -0.008679 0.013593 0.024464 0.005734 0.003044 -0.036833 -0.084286 -0.029566 -0.015485 0.045051 10.264449 7.378925 2.199809 -0.215787 7.997495 2.398568 15.416928 -0.024189 35 C 8.720467 7.990274 0.592954 0.079479 34.556889 0.42518856E+03 0.99260824E+04 9.403559 6.976656 -0.060294 1.992149 0.999556 26.832993 76.500059 0.611175 0.429284 -1.057697 0.004190 0.008559 0.020615 0.022711 0.018227 -0.006281 -0.000001 -0.021462 0.028123 -0.026668 0.008938 0.017731 11.428066 7.309735 2.523577 0.618868 9.077779 4.277251 17.896683 -0.077062 36 C 9.444642 9.165887 0.730489 -0.196443 32.727228 0.45718204E+03 0.10907682E+05 8.950844 7.174760 0.082413 1.991803 0.999581 30.311356 88.399569 0.608003 0.422238 -1.058249 -0.004254 -0.013260 0.001388 0.013994 0.009143 -0.019378 -0.027024 -0.000789 0.053779 -0.026087 -0.017291 0.043378 10.078154 7.161763 2.507964 0.358855 9.289695 3.632561 13.783004 -0.023110 37 C 9.582739 9.747540 1.974360 0.070658 26.616233 0.33800807E+03 0.75126670E+04 7.870236 6.199344 0.122872 2.045418 0.999640 26.843907 76.715309 0.646314 0.426379 -1.050785 -0.038922 -0.028859 0.035910 0.060310 0.011788 -0.017756 -0.010422 -0.021003 -0.108804 -0.043061 0.005131 0.037930 8.830001 5.916306 1.906936 -0.506676 8.444692 2.537774 12.129004 -0.031629 38 C 9.660057 12.479362 9.363061 0.079905 34.480303 0.42962690E+03 0.10053628E+05 9.390973 7.012921 -0.072472 1.987375 0.999514 26.898127 76.723825 0.609729 0.429277 -1.057926 -0.003524 -0.009317 -0.019604 0.021990 0.020874 -0.008216 0.001931 -0.013446 0.030790 -0.028627 0.010246 0.018381 11.391951 6.615733 2.203616 0.858934 9.627508 4.276842 17.932612 -0.073646 39 C 9.085638 11.219629 9.232191 -0.199040 32.688470 0.45351645E+03 0.10790181E+05 8.916790 7.123672 0.157575 2.015938 0.999653 30.193546 87.713294 0.613514 0.419610 -1.060717 0.003562 0.014055 -0.001718 0.014601 0.006257 -0.019616 -0.028124 -0.013876 0.051184 -0.028025 -0.015859 0.043883 10.059397 6.270173 2.150819 0.403132 10.001769 3.717033 13.906248 -0.026252 40 C 8.958866 10.645157 7.986099 0.075308 26.843991 0.33584537E+03 0.74551123E+04 7.927235 6.186554 0.092063 2.035051 0.999671 26.817201 76.673665 0.645657 0.427356 -1.049835 0.036813 0.032339 -0.034620 0.059996 0.007384 -0.014840 -0.015105 -0.027290 -0.105097 -0.042071 0.004242 0.037830 8.959296 5.242462 1.634648 -0.250876 9.291713 2.630948 12.343714 -0.028538 41 C 10.059356 13.107175 8.189472 -0.199654 32.989923 0.47042372E+03 0.11316945E+05 9.026008 7.296349 0.041026 1.976147 0.999545 30.635313 90.050879 0.599947 0.424378 -1.055704 -0.003916 -0.009140 0.008378 0.013003 0.022577 0.004544 0.003330 -0.045412 -0.076163 -0.026852 -0.018191 0.045043 10.152404 6.689184 1.821139 0.099000 8.447563 2.278833 15.320464 -0.025312 42 C 9.901814 12.451662 6.987407 0.054280 26.765943 0.34713801E+03 0.77750542E+04 7.911189 6.287560 0.214121 2.071432 0.999695 27.181830 78.238533 0.640341 0.427064 -1.049299 -0.024086 -0.049996 0.019456 0.058807 -0.005228 -0.004212 -0.039038 0.012389 -0.030812 -0.045742 0.012042 0.033701 8.880663 5.825043 2.114209 0.602348 8.812962 2.099541 12.003984 -0.028830 43 N 4.176310 6.109911 3.236205 -0.223321 37.865528 0.53904787E+03 0.13238863E+05 9.679010 7.691012 -0.329039 1.922333 0.996829 28.609399 81.342343 0.606055 0.411501 -1.078174 0.026099 0.055539 -0.134718 0.148036 0.007791 0.011743 0.043854 -0.057228 -0.108651 -0.056429 -0.010979 0.067408 11.160212 6.587629 2.069095 -0.110495 12.385395 -2.858354 14.507614 -0.033173 44 N 3.858551 4.108499 7.008613 -0.223292 37.492128 0.53673854E+03 0.13160978E+05 9.591437 7.657174 -0.308416 1.929410 0.996719 28.545509 80.954211 0.609783 0.409643 -1.079971 -0.024791 -0.055306 0.136018 0.148910 0.016641 0.016320 0.043987 -0.047282 -0.112480 -0.058322 -0.010085 0.068407 11.017503 7.357831 2.485450 0.291847 11.248821 -2.916666 14.445856 -0.033148 45 N 9.363743 11.239118 6.861788 -0.223965 37.906488 0.53977125E+03 0.13262260E+05 9.689798 7.699125 -0.337775 1.919582 0.996801 28.627504 81.434877 0.605333 0.411817 -1.077871 0.025313 0.054674 0.133801 0.146740 0.007894 -0.012641 -0.043918 -0.056865 -0.109662 -0.057018 -0.010519 0.067537 11.174223 6.594268 2.069491 0.112742 12.398612 2.868344 14.529789 -0.033145 46 N 9.045982 9.237699 3.089380 -0.223860 37.502597 0.53693117E+03 0.13166905E+05 9.593740 7.659139 -0.312561 1.928158 0.996658 28.549490 80.969642 0.609633 0.409706 -1.079928 -0.024863 -0.055378 -0.135336 0.148326 0.016158 -0.016092 -0.043539 -0.046243 -0.110652 -0.057608 -0.009687 0.067295 11.020259 7.359602 2.486233 -0.291636 11.251670 2.918427 14.449504 -0.033256 47 O 4.891243 3.492992 4.093928 -0.489345 42.930826 0.55045219E+03 0.13376855E+05 9.944231 7.370926 -0.110809 2.012735 0.996332 27.736584 74.499239 0.680951 0.370131 -1.124747 0.020544 -0.033820 0.025141 0.046882 -0.028375 0.046558 0.003483 -0.082089 -0.256588 -0.106835 0.013470 0.093364 12.099191 8.911752 -6.523215 1.367117 18.974102 -3.890509 8.411718 0.026882 48 O 8.381422 11.921299 4.016578 -0.481154 40.115277 0.52937506E+03 0.12748313E+05 9.515413 7.233090 -0.064641 2.030662 0.996244 27.556020 73.841855 0.686280 0.370609 -1.123624 -0.035716 0.020875 0.032467 0.052588 -0.041236 0.027561 0.054702 -0.012063 -0.264825 -0.117651 0.027972 0.089678 11.387600 10.011333 -6.676196 -1.986770 15.761669 3.446926 8.389798 0.029806 49 O 1.953076 8.622197 6.004065 -0.488935 42.927499 0.55034590E+03 0.13373994E+05 9.945216 7.371387 -0.108134 2.013783 0.996316 27.730298 74.488269 0.680749 0.370249 -1.124627 0.020681 -0.034370 -0.025019 0.047276 -0.028745 -0.046310 -0.003096 -0.082154 -0.255261 -0.106297 0.012858 0.093439 12.100571 8.914563 -6.525966 -1.366114 18.977373 3.887213 8.409776 0.026876 50 O 3.193991 6.792098 6.081415 -0.479806 40.087467 0.52890294E+03 0.12734247E+05 9.511382 7.230154 -0.067105 2.030164 0.996229 27.542746 73.801206 0.686370 0.370638 -1.123589 -0.036320 0.021686 -0.033210 0.053780 -0.041707 -0.026672 -0.055236 -0.011730 -0.265006 -0.117729 0.027344 0.090385 11.382676 10.007235 -6.673288 1.984315 15.756127 -3.444314 8.384668 0.029809 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.052007 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= 24710 The rms potential error without charges in kcal/mol is= 4.05581 The rms potential error with partial charges in kcal/mol is= 1.18722 The RRMSE value at monopole order= 0.29272 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19182 The RRMSE value at monopole order with cloud penetration is= 0.29385 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64100 The RRMSE value at dipole order= 0.15805 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63643 The RRMSE value at dipole order with cloud penetration= 0.15692 ****************************************************** 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.