108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.805800 0.000000 0.000000 }, { 0.000000 11.341600 0.000000 }, { 0.000000 -0.303818 14.550228 }] Fe 8.989271 8.533575 1.915392 0.929095 Fe 8.807570 2.750110 9.977964 0.948182 Fe 4.086371 8.326916 5.359722 0.928857 Fe 3.904670 2.464963 11.847378 0.948748 Fe 0.816529 2.504207 12.634836 0.929341 Fe 0.998230 8.287672 4.572264 0.948976 Fe 5.719429 2.710866 9.190506 0.928565 Fe 5.901130 8.572819 2.702850 0.949076 Fe 0.000000 5.670800 0.000000 0.961545 Fe 4.902900 -0.151909 7.275114 0.961974 Fe 0.000000 0.000000 0.000000 0.976845 Fe 4.902900 5.518891 7.275114 0.977621 H 7.310224 9.691347 5.325383 0.032238 H 0.181407 5.280521 3.916921 0.037589 H 6.012917 6.329503 0.500528 0.030424 H 1.810151 11.081325 3.448404 0.030121 H 1.714054 7.632185 13.613193 0.032513 H 6.836604 11.253733 0.080026 0.036753 H 2.407324 7.169144 1.949731 0.032305 H 5.084307 0.238370 3.358193 0.037642 H 1.110017 10.530988 6.774586 0.030569 H 6.713051 5.779166 3.826710 0.030101 H 6.616954 8.924488 8.212149 0.032528 H 1.933704 5.606758 7.195088 0.036740 H 2.495576 1.346435 9.224845 0.032306 H 9.624393 5.757261 10.633307 0.037583 H 3.792883 4.708279 14.049700 0.030441 H 7.995649 -0.043543 11.101824 0.030071 H 8.091746 3.405597 0.937035 0.032495 H 2.969196 -0.215951 14.470202 0.036795 H 7.398476 3.868638 12.600497 0.032332 H 4.721493 10.799412 11.192035 0.037625 H 8.695783 0.506794 7.775642 0.030594 H 3.092749 5.258616 10.723518 0.030154 H 3.188846 2.113294 6.338079 0.032443 H 7.872096 5.431024 7.355140 0.036518 C 8.022125 9.346109 4.798520 0.531125 C 0.029417 5.766583 3.114913 0.518821 C 6.933681 6.528630 0.626969 0.523840 C 1.244356 10.771397 2.751303 0.521085 C 1.097269 8.134782 14.132200 0.538211 C 6.997419 10.548793 0.696665 0.539411 C 3.119225 7.514382 2.476594 0.531139 C 4.932317 11.093908 4.160201 0.519180 C 2.030781 10.331861 6.648145 0.523932 C 6.147256 6.089094 4.523811 0.521105 C 6.000169 8.421891 7.693142 0.538335 C 2.094519 6.311698 6.578449 0.539361 C 1.783675 1.691673 9.751708 0.531155 C -0.029417 5.271199 11.435315 0.518885 C 2.872119 4.509152 13.923259 0.523776 C 8.561444 0.266385 11.798925 0.520929 C 8.708531 2.903000 0.418028 0.538332 C 2.808381 0.488989 13.853563 0.539618 C 6.686575 3.523400 12.073634 0.531422 C 4.873483 -0.056126 10.390027 0.519067 C 7.775019 0.705921 7.902083 0.524057 C 3.658544 4.948688 10.026417 0.521143 C 3.805631 2.615891 6.857086 0.538286 C 7.711281 4.726084 7.971779 0.538680 O 7.780314 9.123394 3.563933 -0.543659 O 9.103312 9.150717 5.367725 -0.490685 O -0.036183 7.032938 3.204106 -0.547869 O 9.718528 5.112799 2.069188 -0.496964 O 7.220305 7.367105 1.529083 -0.544474 O 7.740208 5.636451 14.441974 -0.495256 O 0.786327 9.587939 2.869014 -0.549394 O 1.029903 0.209547 1.827218 -0.485215 O 0.306529 7.775954 0.345713 -0.550753 O 1.131393 9.354870 14.009251 -0.492472 O 8.210691 10.167855 0.842022 -0.535638 O 6.012917 10.082683 1.287259 -0.487706 O 2.877414 7.737097 3.711181 -0.543496 O 4.200412 7.709774 1.907389 -0.490580 O 4.866717 9.827553 4.071008 -0.547881 O 4.815628 0.406092 5.205926 -0.496875 O 2.317405 9.493386 5.746031 -0.544274 O 2.837308 10.920222 7.383368 -0.495041 O 5.689227 7.272552 4.406100 -0.549298 O 5.932803 5.309344 5.447896 -0.485199 O 5.209429 9.084537 6.929401 -0.550963 O 6.034293 7.201803 7.816091 -0.492422 O 3.307791 6.692636 6.433092 -0.535674 O 1.110017 6.777808 5.987855 -0.487617 O 2.025486 1.914388 10.986295 -0.543669 O 0.702488 1.887065 9.182503 -0.490515 O 0.036183 4.004844 11.346122 -0.547619 O 0.087272 5.924983 12.481040 -0.496833 O 2.585495 3.670677 13.021145 -0.544509 O 2.065592 5.401331 0.108254 -0.495207 O 9.019473 1.449843 11.681214 -0.549601 O 8.775897 10.828235 12.723010 -0.485359 O 9.499271 3.261828 14.204515 -0.550841 O 8.674407 1.682912 0.540977 -0.492428 O 1.595109 0.869927 13.708206 -0.535517 O 3.792883 0.955099 13.262969 -0.487347 O 6.928386 3.300685 10.839047 -0.543288 O 5.605388 3.328008 12.642839 -0.490488 O 4.939083 1.210229 10.479220 -0.547921 O 4.990172 10.631690 9.344302 -0.497066 O 7.488395 1.544396 8.804197 -0.544053 O 6.968492 0.117560 7.166860 -0.495105 O 4.116573 3.765230 10.144128 -0.549008 O 3.872997 5.728438 9.102332 -0.485237 O 4.596371 1.953245 7.620827 -0.551000 O 3.771507 3.835979 6.734137 -0.492631 O 6.498009 4.345146 8.117136 -0.535928 O 8.695783 4.259974 8.562373 -0.488024 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 8.989271 8.533575 1.915392 0.929095 87.883087 0.19363538E+04 0.62985378E+05 17.457442 15.421977 0.231802 1.874981 0.999139 53.212060 153.437673 0.408813 0.460603 -1.089577 -0.004574 -0.005882 0.010110 0.012559 -0.055005 -0.000919 0.051087 -0.046470 0.094406 -0.083001 -0.000355 0.083356 19.259023 20.870631 -0.746797 -0.500392 17.655556 -0.280738 19.250882 3.817092 2 Fe 8.807570 2.750110 9.977964 0.948182 108.948987 0.22971458E+04 0.77304974E+05 19.416772 16.353677 0.261790 1.894268 0.998377 52.138337 148.624545 0.416883 0.436590 -1.113931 0.004301 0.006842 -0.005691 0.009884 0.071338 -0.082677 -0.029723 0.108794 0.273389 -0.135822 -0.022420 0.158242 22.425529 27.234078 -0.856724 5.861876 17.416454 -0.272159 22.626054 3.857066 3 Fe 4.086371 8.326916 5.359722 0.928857 87.808012 0.19343970E+04 0.62912102E+05 17.456355 15.421250 0.229452 1.874339 0.999146 53.188662 153.408486 0.408501 0.461025 -1.089218 -0.004344 0.005955 -0.009788 0.012254 0.052391 0.002629 0.052364 -0.045560 0.105723 -0.081769 -0.003041 0.084811 19.257709 20.869510 0.746957 0.500785 17.654084 -0.280419 19.249532 3.814249 4 Fe 3.904670 2.464963 11.847378 0.948748 108.904861 0.22960671E+04 0.77260794E+05 19.413807 16.351647 0.260485 1.894034 0.998376 52.117533 148.565181 0.416833 0.436686 -1.113852 0.003970 -0.006294 0.006187 0.009678 -0.068322 0.080803 -0.031962 0.094814 0.302642 -0.134039 -0.025845 0.159884 22.421725 27.229846 0.854506 -5.860975 17.413258 -0.269406 22.622069 3.856964 5 Fe 0.816529 2.504207 12.634836 0.929341 87.867005 0.19359441E+04 0.62969308E+05 17.456242 15.421089 0.231009 1.874774 0.999137 53.206144 153.421976 0.408791 0.460647 -1.089540 0.004507 0.005775 -0.010238 0.012588 -0.055546 0.000093 0.051146 -0.045028 0.095274 -0.083894 0.000886 0.083008 19.257553 20.868862 -0.746180 -0.500316 17.654237 -0.280255 19.249560 3.816941 6 Fe 0.998230 8.287672 4.572264 0.948976 108.948279 0.22970987E+04 0.77299899E+05 19.413541 16.351083 0.262036 1.894453 0.998373 52.130117 148.578357 0.417025 0.436460 -1.114058 -0.004115 -0.006476 0.005997 0.009738 0.069775 -0.081269 -0.030717 0.101510 0.294518 -0.135842 -0.023630 0.159471 22.421704 27.230122 -0.855704 5.860378 17.413297 -0.270790 22.621691 3.858934 7 Fe 5.719429 2.710866 9.190506 0.928565 87.825328 0.19348711E+04 0.62930804E+05 17.457868 15.422514 0.230316 1.874564 0.999146 53.192843 153.420001 0.408512 0.460988 -1.089250 0.004383 -0.006064 0.009649 0.012210 0.052385 0.001603 0.052436 -0.046806 0.101696 -0.081774 -0.002593 0.084368 19.259434 20.871391 0.747717 0.500536 17.656012 -0.281018 19.250897 3.813725 8 Fe 5.901130 8.572819 2.702850 0.949076 108.950496 0.22971478E+04 0.77301092E+05 19.412659 16.350373 0.262167 1.894506 0.998371 52.131950 148.577663 0.417073 0.436413 -1.114101 -0.004042 0.006531 -0.005998 0.009745 -0.069660 0.081599 -0.030889 0.101962 0.295269 -0.135995 -0.023973 0.159968 22.420626 27.228923 0.855411 -5.859986 17.412490 -0.270340 22.620465 3.859437 9 Fe 0.000000 5.670800 0.000000 0.961545 100.218209 0.21859575E+04 0.72783512E+05 18.514861 16.039543 0.269196 1.898621 0.998399 51.914243 148.042301 0.416813 0.441340 -1.108981 -0.000013 0.000015 -0.000005 0.000020 0.004335 0.137853 -0.039912 0.037266 -0.052876 -0.143161 -0.004736 0.147897 20.846715 18.543605 -0.598349 -1.136378 24.956594 5.134221 19.039946 3.876556 10 Fe 4.902900 -0.151909 7.275114 0.961974 100.252969 0.21868836E+04 0.72817340E+05 18.513682 16.038723 0.270046 1.898953 0.998391 51.915205 148.016752 0.417015 0.441108 -1.109198 0.000023 0.000051 0.000008 0.000056 0.004234 -0.142430 -0.042352 0.044209 -0.046748 -0.143948 -0.013044 0.156992 20.845156 18.542112 0.597748 1.135892 24.954018 5.133312 19.039338 3.879707 11 Fe 0.000000 0.000000 0.000000 0.976845 110.564508 0.23909959E+04 0.81079616E+05 19.422405 16.561533 0.281090 1.902438 0.998472 51.637777 146.616136 0.419875 0.430183 -1.120719 -0.000014 -0.000005 -0.000012 0.000019 0.086700 -0.062484 0.043586 -0.072282 -0.000987 -0.136404 0.042267 0.094136 22.101690 19.495073 0.647513 -0.838297 25.840929 -6.655306 20.969067 3.901559 12 Fe 4.902900 5.518891 7.275114 0.977621 110.556557 0.23907243E+04 0.81064794E+05 19.418258 16.558102 0.281944 1.902816 0.998465 51.627904 146.563454 0.420030 0.430054 -1.120849 -0.000023 0.000005 -0.000047 0.000053 -0.088196 0.061644 0.041596 -0.068230 -0.013641 -0.134760 0.037918 0.096842 22.096733 19.492787 -0.647798 0.838957 25.834233 -6.652133 20.963179 3.903395 13 H 7.310224 9.691347 5.325383 0.032238 1.263375 0.89550208E+01 0.91202741E+02 1.973630 1.773951 -1.343698 2.213887 0.993299 4.157221 12.189265 0.456370 1.317795 -0.697769 -0.046360 0.022817 0.035536 0.062711 -0.006647 -0.004531 -0.003515 0.007698 0.000615 -0.010485 0.002167 0.008318 2.094129 2.479983 -0.402628 -0.648459 1.699349 0.361303 2.103056 0.000854 14 H 0.181407 5.280521 3.916921 0.037589 1.334758 0.99023394E+01 0.10015194E+03 1.833564 1.711554 -0.841877 2.449359 0.999161 3.498170 9.204049 0.545896 1.109365 -0.752216 0.010963 -0.038028 0.051117 0.064647 -0.003651 0.000383 -0.008359 -0.015152 -0.000488 -0.008798 -0.004696 0.013494 1.867760 1.478560 -0.056013 0.180125 1.742506 -0.437120 2.382213 0.001397 15 H 6.012917 6.329503 0.500528 0.030424 1.345563 0.97779215E+01 0.99530917E+02 1.900951 1.739880 -0.938347 2.398668 0.998220 3.724539 10.143851 0.518288 1.160976 -0.736619 -0.058844 -0.014024 -0.012107 0.061691 0.006261 0.003955 0.001463 0.006385 -0.003085 -0.006665 -0.002554 0.009219 1.967106 2.784661 0.222867 0.147561 1.552094 0.169887 1.564562 0.001166 16 H 1.810151 11.081325 3.448404 0.030121 1.336781 0.98394917E+01 0.10037571E+03 1.904975 1.756308 -0.801680 2.463725 0.998990 3.678160 10.048291 0.510729 1.175601 -0.733872 0.037634 0.024889 0.042435 0.061940 0.004701 0.006762 0.005055 -0.003599 -0.004011 -0.008010 -0.003055 0.011064 1.967513 1.995322 0.217305 0.664511 1.602470 0.197394 2.304747 0.001165 17 H 1.714054 7.632185 13.613193 0.032513 1.466423 0.11062696E+02 0.11579560E+03 1.999493 1.843778 -0.969771 2.386919 0.997780 3.733634 10.212399 0.507794 1.152358 -0.740177 0.044710 -0.027081 -0.040506 0.066129 -0.003400 -0.016406 0.000934 0.010127 -0.000192 -0.014342 -0.005198 0.019539 2.060869 2.013529 -0.441463 -0.390377 2.246442 0.439779 1.922634 0.001194 18 H 6.836604 11.253733 0.080026 0.036753 1.365726 0.99274134E+01 0.10197368E+03 1.956141 1.780373 -1.147277 2.311636 0.995677 3.826051 10.649811 0.498009 1.197340 -0.727111 -0.016539 0.048652 -0.042076 0.066415 -0.006848 0.003114 -0.010731 -0.006116 -0.000711 -0.010258 -0.004982 0.015240 2.043758 1.683191 -0.071547 0.080497 2.288090 -0.766466 2.159994 0.001600 19 H 2.407324 7.169144 1.949731 0.032305 1.263142 0.89530726E+01 0.91178174E+02 1.973421 1.773784 -1.343607 2.213966 0.993302 4.156755 12.187685 0.456380 1.317834 -0.697762 -0.046356 -0.022848 -0.035546 0.062725 0.006655 0.004539 -0.003503 0.007669 0.000587 -0.010480 0.002155 0.008325 2.093896 2.479697 0.402562 0.648349 1.699181 0.361241 2.102811 0.000820 20 H 5.084307 0.238370 3.358193 0.037642 1.334488 0.98998038E+01 0.10011882E+03 1.833234 1.711268 -0.841732 2.449450 0.999163 3.497743 9.202263 0.545979 1.109279 -0.752238 0.010982 0.038020 -0.051120 0.064648 0.003655 -0.000380 -0.008362 -0.015086 -0.000533 -0.008776 -0.004700 0.013476 1.867414 1.478325 0.055999 -0.180078 1.742190 -0.437003 2.381727 0.001413 21 H 1.110017 10.530988 6.774586 0.030569 1.345146 0.97741733E+01 0.99482263E+02 1.900490 1.739491 -0.938101 2.398821 0.998226 3.723732 10.140797 0.518376 1.160902 -0.736637 -0.058862 0.014016 0.012097 0.061705 -0.006256 -0.003957 0.001450 0.006365 -0.003085 -0.006661 -0.002547 0.009208 1.966613 2.783894 -0.222788 -0.147509 1.551744 0.169813 1.564201 0.001277 22 H 6.713051 5.779166 3.826710 0.030101 1.336773 0.98394862E+01 0.10037672E+03 1.905074 1.756390 -0.801705 2.463738 0.998990 3.678161 10.048699 0.510675 1.175712 -0.733847 0.037647 -0.024889 -0.042434 0.061947 -0.004692 -0.006761 0.005054 -0.003593 -0.003972 -0.008004 -0.003052 0.011056 1.967620 1.995424 -0.217318 -0.664573 1.602537 0.197405 2.304900 0.001139 23 H 6.616954 8.924488 8.212149 0.032528 1.466727 0.11065588E+02 0.11583453E+03 1.999837 1.844069 -0.970846 2.386438 0.997771 3.734059 10.214258 0.507728 1.152421 -0.740160 0.044715 0.027074 0.040509 0.066131 0.003420 0.016406 0.000951 0.010156 -0.000133 -0.014330 -0.005226 0.019556 2.061237 2.013866 0.441572 0.390476 2.246882 0.439903 1.922964 0.001281 24 H 1.933704 5.606758 7.195088 0.036740 1.365571 0.99261218E+01 0.10195774E+03 1.956064 1.780313 -1.146917 2.311816 0.995679 3.825858 10.649350 0.497991 1.197414 -0.727096 -0.016538 -0.048660 0.042060 0.066410 0.006843 -0.003101 -0.010725 -0.006072 -0.000750 -0.010265 -0.004952 0.015217 2.043672 1.683144 0.071546 -0.080498 2.287982 -0.766404 2.159891 0.001658 25 H 2.495576 1.346435 9.224845 0.032306 1.263275 0.89541453E+01 0.91191815E+02 1.973548 1.773880 -1.343807 2.213867 0.993300 4.156983 12.188529 0.456372 1.317818 -0.697764 0.046363 -0.022849 -0.035521 0.062717 -0.006638 -0.004541 -0.003510 0.007668 0.000585 -0.010474 0.002160 0.008314 2.094041 2.479889 -0.402612 -0.648429 1.699279 0.361282 2.102954 0.000887 26 H 9.624393 5.757261 10.633307 0.037583 1.334745 0.99021708E+01 0.10014913E+03 1.833499 1.711498 -0.842412 2.449119 0.999158 3.498120 9.203663 0.545928 1.109312 -0.752230 -0.010982 0.038036 -0.051130 0.064665 -0.003659 0.000385 -0.008366 -0.015127 -0.000478 -0.008797 -0.004697 0.013494 1.867692 1.478513 -0.056010 0.180122 1.742439 -0.437096 2.382125 0.001422 27 H 3.792883 4.708279 14.049700 0.030441 1.345519 0.97774674E+01 0.99524175E+02 1.900828 1.739775 -0.938573 2.398549 0.998219 3.724416 10.143087 0.518338 1.160890 -0.736639 0.058838 0.014040 0.012114 0.061691 0.006266 0.003956 0.001479 0.006380 -0.003071 -0.006666 -0.002561 0.009227 1.966974 2.784452 0.222850 0.147551 1.552002 0.169869 1.564467 0.001174 28 H 7.995649 -0.043543 11.101824 0.030071 1.337058 0.98420589E+01 0.10040921E+03 1.905282 1.756570 -0.802336 2.463401 0.998985 3.678719 10.050435 0.510672 1.175645 -0.733860 -0.037615 -0.024882 -0.042428 0.061920 0.004698 0.006761 0.005064 -0.003608 -0.004002 -0.008011 -0.003057 0.011068 1.967841 1.995644 0.217345 0.664669 1.602711 0.197420 2.305169 0.001183 29 H 8.091746 3.405597 0.937035 0.032495 1.466469 0.11063127E+02 0.11580206E+03 1.999611 1.843875 -0.969836 2.386912 0.997779 3.733656 10.212781 0.507752 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0.10014390E+03 1.833498 1.711493 -0.841652 2.449465 0.999164 3.498073 9.203714 0.545909 1.109358 -0.752217 -0.010971 -0.038015 0.051108 0.064634 0.003651 -0.000383 -0.008358 -0.015114 -0.000545 -0.008778 -0.004704 0.013482 1.867692 1.478511 0.056011 -0.180116 1.742441 -0.437096 2.382123 0.001428 33 H 8.695783 0.506794 7.775642 0.030594 1.345157 0.97743243E+01 0.99484599E+02 1.900528 1.739526 -0.937780 2.398987 0.998229 3.723760 10.141052 0.518359 1.160931 -0.736630 0.058858 -0.013999 -0.012092 0.061697 -0.006260 -0.003958 0.001435 0.006351 -0.003056 -0.006671 -0.002529 0.009200 1.966652 2.783950 -0.222796 -0.147515 1.551773 0.169819 1.564232 0.001288 34 H 3.092749 5.258616 10.723518 0.030154 1.336657 0.98383452E+01 0.10036151E+03 1.904911 1.756247 -0.801409 2.463876 0.998993 3.677891 10.047567 0.510717 1.175656 -0.733861 -0.037652 0.024895 0.042437 0.061954 -0.004695 -0.006759 0.005043 -0.003588 -0.003973 -0.008000 -0.003049 0.011049 1.967448 1.995255 -0.217298 -0.664496 1.602408 0.197395 2.304682 0.001169 35 H 3.188846 2.113294 6.338079 0.032443 1.467011 0.11068159E+02 0.11586762E+03 2.000042 1.844243 -0.970984 2.386331 0.997769 3.734505 10.215591 0.507724 1.152370 -0.740172 -0.044704 -0.027077 -0.040496 0.066118 0.003422 0.016399 0.000951 0.010148 -0.000153 -0.014327 -0.005220 0.019547 2.061455 2.014080 0.441641 0.390536 2.247135 0.439964 1.923151 0.001273 36 H 7.872096 5.431024 7.355140 0.036518 1.366373 0.99332339E+01 0.10204867E+03 1.956754 1.780890 -1.147074 2.311588 0.995676 3.827377 10.654379 0.497937 1.197333 -0.727111 0.016541 0.048622 -0.042052 0.066378 0.006847 -0.003086 -0.010769 -0.006007 -0.000827 -0.010325 -0.004913 0.015237 2.044423 1.683728 0.071564 -0.080518 2.288843 -0.766800 2.160697 0.001621 37 C 8.022125 9.346109 4.798520 0.531125 19.626954 0.21863424E+03 0.43954873E+04 6.653271 5.194918 0.197389 2.130568 0.999461 22.208859 62.078020 0.658183 0.462882 -1.020637 0.047646 -0.020796 -0.050643 0.072577 0.048630 -0.026670 -0.042848 -0.171814 -0.149105 -0.083619 -0.052535 0.136154 7.384904 9.486467 -1.109254 0.396369 4.238188 1.195998 8.430057 -0.011931 38 C 0.029417 5.766583 3.114913 0.518821 19.180423 0.21274508E+03 0.42341381E+04 6.437346 5.070916 0.371845 2.182649 0.999840 22.089755 60.782231 0.678979 0.453257 -1.029370 -0.005373 0.044564 -0.046635 0.064727 0.002219 -0.027392 -0.023041 0.172175 -0.190248 -0.084379 -0.037645 0.122024 7.069759 3.982902 0.203824 0.720235 8.611383 1.581492 8.614993 -0.008453 39 C 6.933681 6.528630 0.626969 0.523840 20.061163 0.20783772E+03 0.41120531E+04 6.631507 4.996048 0.479180 2.220730 0.999850 21.913413 60.101899 0.687403 0.450360 -1.031110 0.061899 0.031501 0.008842 0.070014 0.002756 0.019041 -0.101258 -0.091578 0.058714 -0.083128 -0.046892 0.130020 7.532556 8.065714 -0.649498 -1.003293 7.036353 3.692626 7.495602 -0.015104 40 C 1.244356 10.771397 2.751303 0.521085 19.079521 0.20748970E+03 0.40993036E+04 6.387914 4.979785 0.580862 2.255491 0.999768 21.812530 59.585459 0.691730 0.448184 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0.43952228E+04 6.652995 5.194740 0.197727 2.130688 0.999463 22.207694 62.072959 0.658211 0.462870 -1.020650 0.047643 0.020672 0.050655 0.072547 -0.048656 0.026661 -0.042859 -0.171877 -0.149077 -0.083635 -0.052556 0.136191 7.384587 9.486138 1.109154 -0.396496 4.237997 1.195901 8.429628 -0.011922 44 C 4.932317 11.093908 4.160201 0.519180 19.178440 0.21271954E+03 0.42334893E+04 6.436938 5.070642 0.371919 2.182694 0.999841 22.087702 60.774946 0.678993 0.453262 -1.029370 -0.005453 -0.044471 0.046605 0.064648 -0.002259 0.027306 -0.023067 0.172469 -0.190624 -0.084493 -0.037710 0.122203 7.069303 3.982692 -0.203850 -0.720183 8.610909 1.581520 8.614307 -0.007700 45 C 2.030781 10.331861 6.648145 0.523932 20.057499 0.20779736E+03 0.41109723E+04 6.630295 4.995269 0.480965 2.221382 0.999850 21.910081 60.086743 0.687532 0.450307 -1.031161 0.061870 -0.031428 -0.008840 0.069956 -0.002704 -0.019078 -0.101211 -0.091640 0.058326 -0.083104 -0.046869 0.129973 7.531125 8.064102 0.649375 1.003071 7.035079 3.691850 7.494194 -0.014522 46 C 6.147256 6.089094 4.523811 0.521105 19.077910 0.20746804E+03 0.40987652E+04 6.387595 4.979536 0.581050 2.255577 0.999767 21.811007 59.580327 0.691746 0.448186 -1.033403 -0.044079 0.032306 0.040819 0.068211 0.050199 0.067625 0.052767 0.114453 -0.094980 -0.090257 -0.043158 0.133415 7.079226 5.176841 -0.854988 -1.738127 8.088608 -2.358384 7.972227 -0.018217 47 C 6.000169 8.421891 7.693142 0.538335 19.696390 0.21318381E+03 0.42622932E+04 6.657290 5.137028 0.212451 2.132400 0.999661 22.240821 62.155164 0.659958 0.464195 -1.019113 -0.060166 -0.024023 -0.033362 0.072870 -0.002940 -0.079939 0.007216 0.130072 0.131977 -0.087454 -0.036248 0.123702 7.452413 5.513961 -0.163815 1.596985 11.315926 -0.574827 5.527351 -0.012954 48 C 2.094519 6.311698 6.578449 0.539361 19.951132 0.21565527E+03 0.43125258E+04 6.674268 5.137292 0.214581 2.132943 0.999769 22.070011 61.143720 0.667413 0.458923 -1.024783 0.023992 0.051238 -0.041323 0.070061 -0.003121 -0.032452 0.097727 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0.21559697E+03 0.43110078E+04 6.672982 5.136453 0.215772 2.133373 0.999771 22.065623 61.126249 0.667505 0.458897 -1.024811 -0.023969 0.051186 -0.041267 0.069982 0.003149 0.032511 0.097884 -0.097973 0.137450 -0.089157 -0.048484 0.137641 7.446387 9.445816 0.560442 -1.467318 6.510980 -2.785861 6.382364 -0.000004 55 C 6.686575 3.523400 12.073634 0.531422 19.623229 0.21858994E+03 0.43943238E+04 6.652387 5.194368 0.197554 2.130649 0.999466 22.204652 62.062007 0.658230 0.462878 -1.020651 -0.047601 -0.020610 -0.050662 0.072507 -0.048743 0.026724 -0.043004 -0.172116 -0.149325 -0.083769 -0.052670 0.136439 7.383842 9.484904 1.108986 -0.396529 4.237650 1.195789 8.428973 -0.011435 56 C 4.873483 -0.056126 10.390027 0.519067 19.179601 0.21273325E+03 0.42338495E+04 6.437198 5.070784 0.371806 2.182651 0.999840 22.089176 60.780525 0.678985 0.453259 -1.029368 0.005489 0.044459 -0.046611 0.064648 -0.002268 0.027263 -0.023046 0.172288 -0.190429 -0.084404 -0.037668 0.122072 7.069618 3.982829 -0.203816 -0.720193 8.611284 1.581492 8.614740 -0.007868 57 C 7.775019 0.705921 7.902083 0.524057 20.056560 0.20778706E+03 0.41107421E+04 6.630333 4.995315 0.480459 2.221261 0.999852 21.909154 60.085183 0.687489 0.450338 -1.031137 -0.061823 0.031463 0.008792 0.069923 -0.002673 -0.019041 -0.101239 -0.091666 0.058303 -0.083083 -0.046923 0.130006 7.531150 8.064106 0.649349 1.003046 7.035121 3.691868 7.494224 -0.014398 58 C 3.658544 4.948688 10.026417 0.521143 19.076710 0.20745504E+03 0.40984073E+04 6.387118 4.979229 0.581849 2.255863 0.999767 21.809872 59.574751 0.691805 0.448158 -1.033428 0.044147 -0.032272 -0.040780 0.068216 0.050161 0.067612 0.052735 0.114453 -0.094954 -0.090225 -0.043144 0.133369 7.078635 5.176512 -0.854941 -1.738013 8.087922 -2.358009 7.971471 -0.018058 59 C 3.805631 2.615891 6.857086 0.538286 19.697476 0.21319632E+03 0.42626323E+04 6.657622 5.137246 0.211901 2.132196 0.999659 22.242164 62.160818 0.659926 0.464208 -1.019100 0.060195 0.024060 0.033332 0.072893 -0.002902 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0.106742 0.050272 -0.101865 0.046552 0.055313 9.225688 5.303027 -0.697840 -0.765571 9.233952 4.880468 13.140085 0.028051 101 O 7.488395 1.544396 8.804197 -0.544053 43.611363 0.64867282E+03 0.16358058E+05 9.883198 7.925665 -0.062596 2.023074 0.996220 28.306893 76.435400 0.668841 0.363142 -1.134696 -0.000996 -0.045107 -0.048873 0.066515 -0.000566 -0.024224 0.001855 -0.096406 0.161203 -0.079476 0.021236 0.058240 11.344480 9.341095 -0.560071 0.473656 12.037006 6.320380 12.655340 0.047084 102 O 6.968492 0.117560 7.166860 -0.495105 34.955781 0.48865985E+03 0.11459647E+05 8.474873 6.834212 0.367752 2.186062 0.997185 26.488325 68.567196 0.728685 0.358428 -1.140473 0.019603 0.043299 0.025291 0.053840 0.050104 0.051115 -0.024358 -0.052757 0.029201 -0.092587 0.038936 0.053650 9.600407 10.401808 3.278947 3.163756 9.125930 4.184112 9.273482 0.030463 103 O 4.116573 3.765230 10.144128 -0.549008 40.904223 0.67033661E+03 0.17052629E+05 9.454499 8.087575 -0.161617 1.989974 0.996444 28.513655 77.461916 0.658010 0.365911 -1.131956 -0.021727 0.057543 -0.020828 0.064939 0.003304 0.049367 0.000361 -0.043725 -0.190549 -0.088338 0.034208 0.054130 10.305017 8.521445 -2.742739 -0.741602 14.069637 -2.633764 8.323969 0.048155 104 O 3.872997 5.728438 9.102332 -0.485237 31.407882 0.43100429E+03 0.97808514E+04 7.790192 6.331322 0.521549 2.230204 0.999028 26.065257 66.054798 0.773878 0.348770 -1.149977 0.008131 -0.035487 0.033763 0.049652 0.060971 0.040925 -0.050730 0.034668 0.064799 -0.107156 0.051477 0.055679 8.761937 5.544312 0.907244 -1.816459 8.943718 -4.930249 11.797780 0.029424 105 O 4.596371 1.953245 7.620827 -0.551000 41.076122 0.66554098E+03 0.16941522E+05 9.579453 8.092968 -0.270812 1.956100 0.995754 28.723447 78.680989 0.652013 0.369039 -1.126799 -0.024167 0.038707 -0.044963 0.064062 -0.031595 -0.015198 -0.041806 0.051777 0.066076 -0.072621 0.028848 0.043773 10.578409 8.852537 -2.098941 3.019787 12.795916 -0.791132 10.086772 0.053347 106 O 3.771507 3.835979 6.734137 -0.492631 34.825921 0.46863262E+03 0.10873279E+05 8.436055 6.658470 0.503975 2.228895 0.998515 26.335523 67.761290 0.744099 0.354771 -1.143646 0.017257 -0.049522 0.003122 0.052535 -0.010134 -0.077554 -0.007031 -0.053362 -0.050714 -0.096247 0.036066 0.060181 9.678187 5.743681 0.194570 0.279048 17.695105 -1.520613 5.595775 0.030724 107 O 6.498009 4.345146 8.117136 -0.535928 39.549631 0.62274210E+03 0.15558755E+05 9.271735 7.777445 -0.228647 1.975583 0.996138 28.110523 75.774894 0.673043 0.364248 -1.132816 0.061132 0.010370 -0.004755 0.062187 0.015636 -0.011856 0.061871 0.043161 -0.003976 -0.077607 0.026037 0.051570 10.202973 14.109092 1.126532 0.437869 9.212302 -2.641542 7.287526 0.052190 108 O 8.695783 4.259974 8.562373 -0.488024 32.015001 0.44789444E+03 0.10259001E+05 7.907560 6.467908 0.619375 2.270030 0.999040 25.999095 66.124593 0.763473 0.350254 -1.149124 -0.049160 0.002630 -0.017166 0.052138 -0.063177 0.047615 0.038287 -0.011880 0.055654 -0.103280 0.047428 0.055852 8.824796 10.628831 -2.525452 3.667601 7.183287 -2.995055 8.662272 0.034990 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 47.973761 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= 25624 The rms potential error without charges in kcal/mol is= 3.23155 The rms potential error with partial charges in kcal/mol is= 0.77812 The RRMSE value at monopole order= 0.24079 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76236 The RRMSE value at monopole order with cloud penetration is= 0.23591 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71949 The RRMSE value at dipole order= 0.22265 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69944 The RRMSE value at dipole order with cloud penetration= 0.21644 ****************************************************** 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.