108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.992200 0.000000 0.000000 }, { 0.000000 11.413600 0.000000 }, { 0.000000 -0.293042 14.967832 }] Fe 9.233392 8.576031 2.001349 0.929696 Fe 8.835003 2.779600 10.368816 0.943472 Fe 4.237292 8.397848 5.482567 0.929735 Fe 3.838903 2.487637 12.082932 0.943412 Fe 0.758808 2.544527 12.966483 0.929681 Fe 1.157197 8.340958 4.599016 0.943453 Fe 5.754908 2.722710 9.485265 0.929742 Fe 6.153297 8.632921 2.884900 0.943427 Fe 0.000000 5.706800 0.000000 0.968968 Fe 4.996100 -0.146521 7.483916 0.968960 Fe 0.000000 0.000000 0.000000 0.995306 Fe 4.996100 5.560279 7.483916 0.995553 H 7.644033 9.696150 5.523130 0.032352 H 0.539579 5.379803 3.876668 0.032779 H 6.225141 6.352965 0.808263 0.030703 H 2.208276 11.052963 3.262987 0.030244 H 1.458861 7.683922 13.860212 0.031146 H 7.094462 11.327844 0.299357 0.034639 H 2.647933 7.277729 1.960786 0.032367 H 5.535679 0.180476 3.607248 0.032772 H 1.229041 10.620914 6.675653 0.030712 H 7.204376 5.920916 4.220929 0.030293 H 6.454961 8.996915 8.591536 0.031165 H 2.098362 5.646035 7.184559 0.034659 H 2.348167 1.424408 9.444702 0.032342 H 9.452621 5.740755 11.091164 0.032780 H 3.767059 4.767593 14.159569 0.030698 H 7.783924 0.067595 11.704845 0.030251 H 8.533339 3.436636 1.107620 0.031151 H 2.897738 -0.207286 14.668475 0.034634 H 7.344267 3.842829 13.007046 0.032364 H 4.456521 10.940082 11.360584 0.032775 H 8.763159 0.499644 8.292179 0.030705 H 2.787824 5.199642 10.746903 0.030289 H 3.537239 2.123643 6.376296 0.031161 H 7.893838 5.474523 7.783273 0.034672 C 8.347484 9.349338 4.931901 0.531685 C 0.281780 5.840347 3.089361 0.522502 C 7.141425 6.498940 0.872625 0.526571 C 1.423888 10.757454 2.674752 0.524282 C 0.947261 8.194037 14.446951 0.536226 C 7.249341 10.633736 0.890586 0.535644 C 3.351384 7.624541 2.552015 0.531700 C 5.277880 11.133532 4.394555 0.522538 C 2.145325 10.474939 6.611291 0.526594 C 6.419988 6.216425 4.809164 0.524330 C 5.943361 8.486800 8.004797 0.536261 C 2.253241 6.340143 6.593330 0.535664 C 1.644716 1.771220 10.035931 0.531652 C 9.710420 5.280211 11.878471 0.522484 C 2.850775 4.621618 14.095207 0.526558 C 8.568311 0.363104 12.293080 0.524296 C 9.044939 2.926521 0.520881 0.536223 C 2.742859 0.486822 14.077246 0.535605 C 6.640816 3.496017 12.415817 0.531632 C 4.714320 -0.012974 10.573277 0.522547 C 7.846875 0.645619 8.356541 0.526577 C 3.572211 4.904133 10.158668 0.524322 C 4.048839 2.633758 6.963035 0.536251 C 7.738959 4.780415 8.374502 0.535732 O 8.062207 9.144721 3.717860 -0.538706 O 9.453121 9.152805 5.467749 -0.497008 O 0.118208 7.084379 3.226017 -0.546050 O 0.164871 5.203571 2.046402 -0.497818 O 7.454681 7.415015 1.687773 -0.549621 O 7.903830 5.857614 0.155366 -0.494148 O 0.882411 9.631945 2.891186 -0.546966 O 1.172085 0.109865 1.745549 -0.498470 O 0.249205 7.829552 0.323904 -0.544338 O 1.026199 9.411121 14.356845 -0.495399 O 8.461295 10.241357 0.976950 -0.533032 O 6.280397 10.176227 1.505315 -0.482669 O 3.066107 7.829158 3.766056 -0.538731 O 4.457021 7.821074 2.016167 -0.496960 O 5.114308 9.889500 4.257899 -0.546070 O 5.160971 0.356708 5.437514 -0.497866 O 2.458581 9.558864 5.796143 -0.549621 O 2.907730 11.116265 7.328550 -0.494140 O 5.878511 7.341934 4.592730 -0.546957 O 6.168185 5.450414 5.738367 -0.498479 O 5.245305 9.144327 7.160012 -0.544379 O 6.022299 7.269716 8.094903 -0.495459 O 3.465195 6.732522 6.506966 -0.533036 O 1.284297 6.797652 5.978601 -0.482584 O 1.929993 1.975837 11.249972 -0.538708 O 0.539079 1.967753 9.500083 -0.497054 O 9.873992 4.036179 11.741815 -0.546034 O 9.827329 5.916987 12.921430 -0.497831 O 2.537519 3.705543 13.280059 -0.549614 O 2.088370 5.262944 14.812466 -0.494157 O 9.109789 1.488613 12.076646 -0.546962 O 8.820115 11.010693 13.222283 -0.498461 O 9.742995 3.291006 14.643928 -0.544331 O 8.966001 1.709437 0.610987 -0.495399 O 1.530905 0.879201 13.990882 -0.533018 O 3.711803 0.944331 13.462517 -0.482667 O 6.926093 3.291400 11.201776 -0.538760 O 5.535179 3.299484 12.951665 -0.496964 O 4.877892 1.231058 10.709933 -0.546037 O 4.831229 10.763850 9.530318 -0.497858 O 7.533619 1.561694 9.171689 -0.549616 O 7.084470 0.004293 7.639282 -0.494147 O 4.113689 3.778624 10.375102 -0.546956 O 3.824015 5.670144 9.229465 -0.498495 O 4.746895 1.976231 7.807820 -0.544363 O 3.969901 3.850842 6.872929 -0.495444 O 6.527005 4.388036 8.460866 -0.533004 O 8.707903 4.322906 8.989231 -0.482549 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 9.233392 8.576031 2.001349 0.929696 92.053388 0.20383987E+04 0.67028583E+05 17.867185 15.726742 0.233627 1.876581 0.999089 53.074928 152.883087 0.409370 0.455009 -1.095077 -0.000490 -0.000655 0.012044 0.012071 -0.043822 0.002282 0.062512 -0.046599 0.095154 -0.078996 -0.010003 0.088999 19.803174 21.416848 -0.628691 -0.362718 18.238069 -0.385052 19.754604 3.820003 2 Fe 8.835003 2.779600 10.368816 0.943472 113.868319 0.24019349E+04 0.81669818E+05 19.924732 16.681799 0.227344 1.882308 0.998469 52.361835 149.626157 0.414620 0.434466 -1.116219 0.004945 0.004625 -0.006213 0.009190 0.074509 -0.075534 -0.031977 0.100323 0.287800 -0.138055 -0.017017 0.155072 23.237451 28.280620 -0.683434 6.319014 17.804501 -0.091131 23.627232 3.853845 3 Fe 4.237292 8.397848 5.482567 0.929735 92.057203 0.20384975E+04 0.67032143E+05 17.866998 15.726582 0.233675 1.876598 0.999089 53.076304 152.883667 0.409396 0.454977 -1.095104 -0.000433 0.000644 -0.012024 0.012049 0.043521 -0.002295 0.063058 -0.046278 0.098232 -0.079282 -0.010369 0.089651 19.802953 21.416598 0.628754 0.362798 18.237814 -0.384898 19.754447 3.820225 4 Fe 3.838903 2.487637 12.082932 0.943412 113.858216 0.24016805E+04 0.81660031E+05 19.924803 16.681881 0.227244 1.882277 0.998470 52.359255 149.623887 0.414577 0.434516 -1.116172 0.004993 -0.004758 0.006176 0.009257 -0.074634 0.076234 -0.031322 0.101232 0.283653 -0.137785 -0.017080 0.154866 23.237537 28.280708 0.683556 -6.319071 17.804600 -0.091309 23.627301 3.853402 5 Fe 0.758808 2.544527 12.966483 0.929681 92.058717 0.20385412E+04 0.67034133E+05 17.867438 15.726943 0.233806 1.876623 0.999089 53.076677 152.886808 0.409382 0.454988 -1.095094 0.000491 0.000648 -0.012048 0.012075 -0.044053 0.001974 0.062150 -0.046559 0.095471 -0.078909 -0.009928 0.088837 19.803472 21.417176 -0.628758 -0.362717 18.238349 -0.385079 19.754890 3.820152 6 Fe 1.157197 8.340958 4.599016 0.943453 113.863901 0.24018267E+04 0.81665636E+05 19.924740 16.681830 0.227246 1.882281 0.998470 52.360500 149.624386 0.414602 0.434487 -1.116199 -0.004956 -0.004693 0.006194 0.009217 0.074638 -0.076037 -0.031777 0.100922 0.285484 -0.137971 -0.017174 0.155145 23.237443 28.280477 -0.683444 6.319168 17.804535 -0.091239 23.627315 3.853696 7 Fe 5.754908 2.722710 9.485265 0.929742 92.050682 0.20383250E+04 0.67025567E+05 17.866876 15.726492 0.233467 1.876543 0.999089 53.073956 152.879716 0.409371 0.455011 -1.095076 0.000442 -0.000634 0.012028 0.012053 0.043484 -0.002032 0.062986 -0.046131 0.098486 -0.079103 -0.010544 0.089647 19.802818 21.416448 0.628684 0.362968 18.237620 -0.384827 19.754388 3.820057 8 Fe 6.153297 8.632921 2.884900 0.943427 113.869545 0.24019703E+04 0.81671333E+05 19.924865 16.681920 0.227397 1.882319 0.998469 52.362312 149.627874 0.414618 0.434466 -1.116219 -0.004983 0.004779 -0.006174 0.009262 -0.074676 0.076385 -0.031566 0.101987 0.284315 -0.138120 -0.017175 0.155295 23.237599 28.280514 0.683458 -6.319241 17.804704 -0.091278 23.627578 3.853806 9 Fe 0.000000 5.706800 0.000000 0.968968 105.169054 0.22620038E+04 0.75817022E+05 18.963355 16.221920 0.272015 1.901730 0.998247 51.640240 146.830006 0.418881 0.436257 -1.114327 0.000000 0.000002 -0.000000 0.000002 -0.015068 0.134728 -0.023285 0.036967 -0.086682 -0.136808 -0.008089 0.144897 21.615963 18.430500 -0.660962 -1.292487 25.599739 5.605715 20.817651 3.884316 10 Fe 4.996100 -0.146521 7.483916 0.968960 105.201666 0.22628432E+04 0.75849651E+05 18.963959 16.222341 0.272696 1.901901 0.998244 51.650229 146.846666 0.418989 0.436118 -1.114453 0.000000 -0.000004 0.000001 0.000004 0.015260 -0.135517 -0.023654 0.038012 -0.086846 -0.137422 -0.008642 0.146063 21.616679 18.431020 0.660962 1.292478 25.600566 5.605883 20.818453 3.885092 11 Fe 0.000000 0.000000 0.000000 0.995306 116.040976 0.24557351E+04 0.83680384E+05 19.911063 16.694135 0.266332 1.902314 0.998462 51.158924 144.745565 0.422363 0.425576 -1.125789 0.000000 -0.000003 0.000000 0.000003 0.093142 -0.055873 0.006520 -0.069047 0.040800 -0.124384 0.022610 0.101774 23.104786 19.418749 0.447369 -0.784576 27.828922 -7.429775 22.066688 3.910506 12 Fe 4.996100 5.560279 7.483916 0.995553 116.039585 0.24556935E+04 0.83677365E+05 19.909598 16.692979 0.266508 1.902401 0.998460 51.157248 144.732389 0.422423 0.425525 -1.125840 -0.000002 0.000001 0.000004 0.000005 -0.093514 0.056367 0.005711 -0.068326 0.041799 -0.124641 0.022124 0.102517 23.102993 19.417211 -0.447126 0.784282 27.826811 -7.428918 22.064957 3.911220 13 H 7.644033 9.696150 5.523130 0.032352 1.366353 0.99238631E+01 0.10316158E+03 2.045410 1.841869 -1.216488 2.268650 0.993526 4.142168 12.063564 0.459622 1.281941 -0.706259 -0.046298 0.023643 0.043886 0.068033 -0.005085 -0.005086 -0.002794 0.008689 0.005823 -0.009668 0.001498 0.008169 2.170927 2.552728 -0.413010 -0.702541 1.743341 0.383336 2.216712 0.001245 14 H 0.539579 5.379803 3.876668 0.032779 1.375568 0.10199388E+02 0.10385113E+03 1.864085 1.731375 -0.865625 2.434613 0.998999 3.542495 9.331386 0.545795 1.102147 -0.753954 0.018996 -0.032339 0.050453 0.062866 -0.005402 0.002193 -0.007515 -0.012713 -0.003528 -0.007848 -0.005335 0.013183 1.905774 1.552644 -0.113884 0.317227 1.750568 -0.406400 2.414109 0.001524 15 H 6.225141 6.352965 0.808263 0.030703 1.303127 0.93553482E+01 0.93954584E+02 1.845339 1.691581 -0.910823 2.415873 0.998832 3.608207 9.683739 0.531730 1.146983 -0.740655 -0.058759 -0.006284 -0.007531 0.059572 0.006393 0.003070 0.001364 0.005007 -0.006303 -0.005935 -0.002975 0.008910 1.906731 2.724661 0.136556 0.038486 1.493918 0.142445 1.501615 0.001215 16 H 2.208276 11.052963 3.262987 0.030244 1.574878 0.12168976E+02 0.13040707E+03 2.097853 1.929758 -0.843254 2.424585 0.997939 3.896815 10.774122 0.498054 1.147580 -0.741172 0.057918 0.025118 0.029204 0.069558 0.007785 0.008472 -0.000040 0.001927 -0.016140 -0.011887 -0.001059 0.012946 2.177226 2.516978 0.257178 0.784589 1.724285 0.143013 2.290414 0.002026 17 H 1.458861 7.683922 13.860212 0.031146 1.415095 0.10421524E+02 0.10736588E+03 1.942904 1.781878 -1.022225 2.366007 0.997534 3.667607 9.921558 0.520373 1.142499 -0.742475 0.036111 -0.027885 -0.042891 0.062620 -0.002546 -0.015218 0.001561 0.008364 0.012289 -0.012243 -0.006454 0.018697 2.012124 1.811454 -0.367527 -0.377803 2.250881 0.508018 1.974037 0.001151 18 H 7.094462 11.327844 0.299357 0.034639 1.332401 0.95075842E+01 0.96307278E+02 1.904852 1.729296 -1.011937 2.377579 0.997627 3.685255 10.082004 0.512646 1.179506 -0.732153 -0.015934 0.047031 -0.040663 0.064182 -0.008175 0.004421 -0.009740 -0.004791 -0.004884 -0.009823 -0.005886 0.015709 1.994436 1.628480 -0.055348 0.046278 2.252068 -0.752426 2.102760 0.001501 19 H 2.647933 7.277729 1.960786 0.032367 1.366374 0.99240455E+01 0.10316406E+03 2.045437 1.841891 -1.216570 2.268615 0.993526 4.142194 12.063717 0.459617 1.281947 -0.706258 -0.046296 -0.023645 -0.043887 0.068033 0.005086 0.005084 -0.002794 0.008683 0.005825 -0.009667 0.001502 0.008166 2.170957 2.552766 0.413019 0.702558 1.743362 0.383346 2.216744 0.001240 20 H 5.535679 0.180476 3.607248 0.032772 1.375537 0.10199109E+02 0.10384795E+03 1.864094 1.731382 -0.865618 2.434626 0.998999 3.542444 9.331349 0.545777 1.102186 -0.753945 0.018993 0.032340 -0.050459 0.062870 0.005404 -0.002192 -0.007515 -0.012708 -0.003519 -0.007849 -0.005332 0.013181 1.905784 1.552651 0.113884 -0.317230 1.750573 -0.406402 2.414128 0.001517 21 H 1.229041 10.620914 6.675653 0.030712 1.303048 0.93546286E+01 0.93945402E+02 1.845257 1.691511 -0.910789 2.415898 0.998832 3.608062 9.683199 0.531744 1.146976 -0.740657 -0.058761 0.006287 0.007527 0.059574 -0.006392 -0.003069 0.001365 0.005008 -0.006300 -0.005934 -0.002975 0.008909 1.906642 2.724519 -0.136546 -0.038483 1.493855 0.142433 1.501553 0.001234 22 H 7.204376 5.920916 4.220929 0.030293 1.574836 0.12168591E+02 0.13040186E+03 2.097801 1.929715 -0.843312 2.424569 0.997938 3.896747 10.773875 0.498064 1.147565 -0.741175 0.057913 -0.025118 -0.029211 0.069556 -0.007783 -0.008471 -0.000036 0.001924 -0.016136 -0.011884 -0.001061 0.012945 2.177169 2.516908 -0.257168 -0.784556 1.724248 0.143009 2.290351 0.002025 23 H 6.454961 8.996915 8.591536 0.031165 1.415028 0.10420928E+02 0.10735815E+03 1.942835 1.781822 -1.022203 2.366021 0.997534 3.667518 9.921227 0.520384 1.142492 -0.742477 0.036109 0.027882 0.042895 0.062620 0.002551 0.015218 0.001561 0.008364 0.012304 -0.012243 -0.006457 0.018700 2.012050 1.811393 0.367507 0.377782 2.250790 0.507989 1.973967 0.001161 24 H 2.098362 5.646035 7.184559 0.034659 1.332348 0.95071215E+01 0.96301181E+02 1.904781 1.729238 -1.011851 2.377621 0.997628 3.685148 10.081556 0.512662 1.179484 -0.732158 -0.015932 -0.047034 0.040663 0.064183 0.008174 -0.004424 -0.009737 -0.004797 -0.004882 -0.009818 -0.005891 0.015709 1.994359 1.628421 0.055346 -0.046277 2.251978 -0.752383 2.102677 0.001514 25 H 2.348167 1.424408 9.444702 0.032342 1.366433 0.99245627E+01 0.10317066E+03 2.045480 1.841927 -1.216502 2.268630 0.993525 4.142331 12.064140 0.459617 1.281931 -0.706261 0.046294 -0.023638 -0.043886 0.068028 -0.005088 -0.005083 -0.002792 0.008694 0.005836 -0.009670 0.001500 0.008169 2.171005 2.552826 -0.413030 -0.702575 1.743397 0.383355 2.216793 0.001240 26 H 9.452621 5.740755 11.091164 0.032780 1.375574 0.10199464E+02 0.10385225E+03 1.864104 1.731392 -0.865544 2.434650 0.999000 3.542510 9.331489 0.545787 1.102160 -0.753951 -0.018994 0.032339 -0.050451 0.062864 -0.005402 0.002193 -0.007514 -0.012712 -0.003530 -0.007847 -0.005334 0.013182 1.905792 1.552658 -0.113885 0.317230 1.750586 -0.406405 2.414134 0.001520 27 H 3.767059 4.767593 14.159569 0.030698 1.303132 0.93553892E+01 0.93955107E+02 1.845344 1.691585 -0.910816 2.415872 0.998832 3.608224 9.683793 0.531729 1.146984 -0.740655 0.058758 0.006282 0.007529 0.059570 0.006393 0.003070 0.001365 0.005004 -0.006300 -0.005935 -0.002975 0.008910 1.906736 2.724668 0.136555 0.038485 1.493921 0.142446 1.501619 0.001214 28 H 7.783924 0.067595 11.704845 0.030251 1.574862 0.12168827E+02 0.13040494E+03 2.097828 1.929737 -0.843238 2.424590 0.997939 3.896796 10.774014 0.498060 1.147569 -0.741174 -0.057919 -0.025117 -0.029203 0.069558 0.007785 0.008471 -0.000040 0.001927 -0.016143 -0.011887 -0.001059 0.012946 2.177198 2.516944 0.257173 0.784573 1.724267 0.143012 2.290383 0.002022 29 H 8.533339 3.436636 1.107620 0.031151 1.415088 0.10421455E+02 0.10736493E+03 1.942890 1.781867 -1.022211 2.366012 0.997534 3.667596 9.921499 0.520377 1.142493 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1.864061 1.731354 -0.865581 2.434645 0.999000 3.542395 9.331161 0.545784 1.102182 -0.753946 -0.018996 -0.032340 0.050458 0.062871 0.005402 -0.002192 -0.007516 -0.012708 -0.003526 -0.007847 -0.005334 0.013181 1.905749 1.552626 0.113881 -0.317222 1.750543 -0.406392 2.414080 0.001514 33 H 8.763159 0.499644 8.292179 0.030705 1.303074 0.93548445E+01 0.93947991E+02 1.845270 1.691522 -0.910878 2.415851 0.998831 3.608100 9.683282 0.531747 1.146964 -0.740660 0.058763 -0.006287 -0.007528 0.059576 -0.006391 -0.003068 0.001365 0.005012 -0.006305 -0.005932 -0.002977 0.008909 1.906657 2.724545 -0.136546 -0.038482 1.493864 0.142435 1.501562 0.001230 34 H 2.787824 5.199642 10.746903 0.030289 1.574809 0.12168345E+02 0.13039870E+03 2.097791 1.929706 -0.843263 2.424593 0.997938 3.896718 10.773812 0.498061 1.147578 -0.741172 -0.057913 0.025114 0.029209 0.069554 -0.007781 -0.008470 -0.000037 0.001927 -0.016135 -0.011883 -0.001060 0.012943 2.177158 2.516894 -0.257165 -0.784551 1.724239 0.143007 2.290341 0.002020 35 H 3.537239 2.123643 6.376296 0.031161 1.415048 0.10421111E+02 0.10736059E+03 1.942862 1.781843 -1.022213 2.366017 0.997534 3.667543 9.921347 0.520378 1.142500 -0.742475 -0.036111 -0.027882 -0.042896 0.062621 0.002551 0.015218 0.001562 0.008364 0.012304 -0.012243 -0.006457 0.018700 2.012079 1.811416 0.367514 0.377790 2.250825 0.508000 1.973995 0.001163 36 H 7.893838 5.474523 7.783273 0.034672 1.332297 0.95066589E+01 0.96295280E+02 1.904732 1.729197 -1.011833 2.377640 0.997629 3.685039 10.081179 0.512669 1.179485 -0.732158 0.015932 0.047038 -0.040663 0.064186 0.008174 -0.004425 -0.009733 -0.004803 -0.004878 -0.009812 -0.005895 0.015707 1.994306 1.628378 0.055346 -0.046278 2.251918 -0.752358 2.102622 0.001519 37 C 8.347484 9.349338 4.931901 0.531685 19.931645 0.22013455E+03 0.44208718E+04 6.654374 5.167479 0.380104 2.189357 0.999802 22.089310 61.150685 0.670480 0.454884 -1.027958 0.047828 -0.020994 -0.049100 0.071687 0.045978 -0.027767 -0.041380 -0.170746 -0.142441 -0.084131 -0.048864 0.132995 7.417751 9.708532 -1.048055 0.511698 4.179629 1.145957 8.365092 -0.012266 38 C 0.281780 5.840347 3.089361 0.522502 19.233560 0.20760774E+03 0.41114618E+04 6.461599 5.016985 0.331392 2.170345 0.999836 22.054782 60.764423 0.680268 0.454646 -1.027397 -0.016576 0.039151 -0.046695 0.063150 0.017366 -0.035556 -0.027911 0.162540 -0.173600 -0.084411 -0.036006 0.120418 7.170845 4.129079 -0.043190 1.055756 8.532951 1.903887 8.850505 -0.008734 39 C 7.141425 6.498940 0.872625 0.526571 19.642200 0.19970951E+03 0.39128637E+04 6.531774 4.894519 0.453908 2.214724 0.999832 21.721163 59.326125 0.694956 0.449834 -1.031190 0.062601 0.032613 0.005488 0.070800 -0.000313 0.024302 -0.105877 -0.072141 0.085802 -0.088356 -0.044479 0.132835 7.447693 7.991724 -0.876102 -1.267423 7.242547 3.651261 7.108808 -0.014934 40 C 1.423888 10.757454 2.674752 0.524282 20.317432 0.22003097E+03 0.44007058E+04 6.619297 5.100336 0.560373 2.241867 0.999625 22.036989 60.093784 0.690753 0.443348 -1.038710 -0.060455 -0.028066 -0.040022 0.077745 -0.051580 -0.073574 0.062555 0.072787 -0.056370 -0.087817 -0.044365 0.132182 7.403979 6.088869 0.969545 1.855818 8.235871 -2.768746 7.887196 -0.017467 41 C 0.947261 8.194037 14.446951 0.536226 19.558443 0.20606497E+03 0.40830543E+04 6.608720 5.037377 0.238896 2.142448 0.999779 22.047939 61.237809 0.669405 0.461781 -1.020961 -0.047702 0.028319 0.040254 0.068541 -0.002944 0.080932 0.001984 0.158503 0.068824 -0.090944 -0.038403 0.129347 7.472328 4.985541 0.287952 -1.568196 11.593755 -0.399258 5.837686 -0.012867 42 C 7.249341 10.633736 0.890586 0.535644 19.656005 0.20829062E+03 0.41304372E+04 6.606743 5.048077 0.230827 2.139610 0.999767 21.935932 60.575710 0.673234 0.458790 -1.024557 0.023097 -0.053468 0.034125 0.067504 0.006527 0.041926 0.095098 -0.097044 0.134803 -0.093062 -0.044118 0.137181 7.425837 9.303490 0.605359 -1.831141 6.480507 -2.784953 6.493513 -0.001684 43 C 3.351384 7.624541 2.552015 0.531700 19.931285 0.22012968E+03 0.44207432E+04 6.654261 5.167393 0.380199 2.189395 0.999802 22.089001 61.149330 0.670492 0.454879 -1.027963 0.047817 0.021013 0.049090 0.071678 -0.045967 0.027755 -0.041374 -0.170755 -0.142431 -0.084122 -0.048865 0.132987 7.417625 9.708360 1.048045 -0.511667 4.179570 1.145943 8.364945 -0.012265 44 C 5.277880 11.133532 4.394555 0.522538 19.233168 0.20760184E+03 0.41113297E+04 6.461611 5.016985 0.331213 2.170296 0.999835 22.054502 60.764207 0.680251 0.454659 -1.027386 -0.016588 -0.039145 0.046696 0.063151 -0.017375 0.035575 -0.027911 0.162562 -0.173631 -0.084421 -0.036022 0.120443 7.170865 4.129089 0.043187 -1.055763 8.532958 1.903893 8.850548 -0.008713 45 C 2.145325 10.474939 6.611291 0.526594 19.641690 0.19970392E+03 0.39127226E+04 6.531645 4.894442 0.454040 2.214775 0.999831 21.720753 59.324552 0.694964 0.449833 -1.031192 0.062593 -0.032598 -0.005505 0.070787 0.000313 -0.024298 -0.105877 -0.072166 0.085844 -0.088349 -0.044495 0.132844 7.447531 7.991543 0.876089 1.267400 7.242383 3.651164 7.108668 -0.014867 46 C 6.419988 6.216425 4.809164 0.524330 20.317418 0.22003093E+03 0.44007094E+04 6.619331 5.100369 0.560328 2.241854 0.999625 22.036944 60.093906 0.690743 0.443354 -1.038706 -0.060458 0.028058 0.040016 0.077741 0.051607 0.073577 0.062577 0.072762 -0.056387 -0.087831 -0.044377 0.132208 7.404012 6.088880 -0.969540 -1.855813 8.235940 -2.768771 7.887215 -0.017415 47 C 5.943361 8.486800 8.004797 0.536261 19.558044 0.20605987E+03 0.40829409E+04 6.608737 5.037400 0.238743 2.142407 0.999779 22.047665 61.237595 0.669385 0.461797 -1.020950 -0.047710 -0.028319 -0.040262 0.068551 0.002956 -0.080942 0.001977 0.158512 0.068914 -0.090964 -0.038397 0.129361 7.472340 4.985544 -0.287967 1.568177 11.593787 -0.399279 5.837687 -0.012826 48 C 2.253241 6.340143 6.593330 0.535664 19.655764 0.20828827E+03 0.41303766E+04 6.606698 5.048060 0.230904 2.139638 0.999767 21.935656 60.574728 0.673234 0.458792 -1.024556 0.023107 0.053468 -0.034122 0.067506 -0.006531 -0.041929 0.095118 -0.097076 0.134844 -0.093080 -0.044132 0.137211 7.425776 9.303424 -0.605352 1.831125 6.480451 -2.784914 6.493453 -0.001631 49 C 1.644716 1.771220 10.035931 0.531652 19.932490 0.22014504E+03 0.44211476E+04 6.654608 5.167637 0.379864 2.189266 0.999802 22.090078 61.153828 0.670461 0.454890 -1.027952 -0.047826 0.021013 0.049107 0.071696 0.045974 -0.027761 -0.041373 -0.170715 -0.142408 -0.084115 -0.048857 0.132972 7.418023 9.708908 -1.048097 0.511701 4.179763 1.146011 8.365398 -0.012392 50 C 9.710420 5.280211 11.878471 0.522484 19.233755 0.20761027E+03 0.41115311E+04 6.461665 5.017031 0.331292 2.170308 0.999836 22.055031 60.765571 0.680261 0.454649 -1.027393 0.016580 -0.039146 0.046690 0.063145 0.017369 -0.035560 -0.027909 0.162538 -0.173591 -0.084408 -0.036010 0.120418 7.170920 4.129122 -0.043186 1.055763 8.533048 1.903909 8.850589 -0.008790 51 C 2.850775 4.621618 14.095207 0.526558 19.642302 0.19971074E+03 0.39128993E+04 6.531841 4.894567 0.453839 2.214701 0.999832 21.721233 59.326662 0.694945 0.449840 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0.41305431E+04 6.606844 5.048149 0.230806 2.139596 0.999767 21.936192 60.576811 0.673224 0.458794 -1.024553 -0.023100 0.053466 -0.034126 0.067504 0.006534 0.041936 0.095104 -0.097053 0.134812 -0.093072 -0.044121 0.137193 7.425954 9.303655 0.605375 -1.831176 6.480602 -2.784998 6.493606 -0.001705 55 C 6.640816 3.496017 12.415817 0.531632 19.932689 0.22014774E+03 0.44212080E+04 6.654597 5.167624 0.380046 2.189321 0.999802 22.090225 61.153938 0.670472 0.454882 -1.027958 -0.047812 -0.021025 -0.049093 0.071681 -0.045960 0.027755 -0.041363 -0.170732 -0.142440 -0.084113 -0.048858 0.132971 7.418017 9.708932 1.048099 -0.511705 4.179758 1.146008 8.365362 -0.012399 56 C 4.714320 -0.012974 10.573277 0.522547 19.232896 0.20759872E+03 0.41112474E+04 6.461538 5.016938 0.331283 2.170324 0.999835 22.054196 60.762974 0.680257 0.454657 -1.027388 0.016576 0.039146 -0.046695 0.063147 -0.017382 0.035570 -0.027904 0.162566 -0.173650 -0.084417 -0.036030 0.120447 7.170778 4.129047 0.043189 -1.055744 8.532861 1.903868 8.850425 -0.008711 57 C 7.846875 0.645619 8.356541 0.526577 19.641837 0.19970541E+03 0.39127541E+04 6.531629 4.894426 0.454105 2.214788 0.999831 21.720881 59.324666 0.694974 0.449826 -1.031197 -0.062601 0.032596 0.005505 0.070793 0.000309 -0.024302 -0.105877 -0.072157 0.085838 -0.088355 -0.044487 0.132842 7.447516 7.991547 0.876093 1.267408 7.242353 3.651148 7.108647 -0.014881 58 C 3.572211 4.904133 10.158668 0.524322 20.317335 0.22002991E+03 0.44006821E+04 6.619309 5.100352 0.560355 2.241862 0.999625 22.036866 60.093556 0.690745 0.443353 -1.038707 0.060447 -0.028058 -0.040014 0.077732 0.051613 0.073581 0.062570 0.072762 -0.056371 -0.087822 -0.044390 0.132211 7.403992 6.088857 -0.969539 -1.855800 8.235922 -2.768772 7.887195 -0.017424 59 C 4.048839 2.633758 6.963035 0.536251 19.558034 0.20605944E+03 0.40829284E+04 6.608721 5.037383 0.238817 2.142433 0.999779 22.047621 61.237348 0.669388 0.461794 -1.020951 0.047702 0.028319 0.040266 0.068548 0.002952 -0.080937 0.001979 0.158510 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9.462600 5.384111 -0.837658 -1.212178 9.356218 5.113481 13.647472 0.029542 101 O 7.533619 1.561694 9.171689 -0.549616 43.250051 0.64166041E+03 0.16134420E+05 9.817083 7.872747 0.018998 2.048585 0.996481 28.311465 76.292445 0.672480 0.362225 -1.135617 0.004501 -0.048565 -0.052306 0.071517 -0.000622 -0.027131 0.005964 -0.093122 0.139170 -0.075786 0.022197 0.053589 11.284340 9.389975 -0.794538 0.491015 12.494545 6.250589 11.968502 0.047329 102 O 7.084470 0.004293 7.639282 -0.494147 35.322156 0.48035151E+03 0.11204260E+05 8.496777 6.747878 0.470260 2.217797 0.998278 26.344241 67.766294 0.738713 0.355473 -1.144096 0.021184 0.047136 0.029210 0.059361 0.055980 0.045597 -0.030331 -0.051783 0.052841 -0.096710 0.043750 0.052961 9.727299 10.313229 3.523677 3.409421 9.556242 4.402773 9.312426 0.029871 103 O 4.113689 3.778624 10.375102 -0.546956 41.124946 0.65543004E+03 0.16586535E+05 9.491032 7.997477 -0.152871 1.991897 0.996665 28.485832 77.284680 0.661403 0.365941 -1.131482 -0.017247 0.054540 -0.027785 0.063593 0.005533 0.055318 -0.000252 -0.051875 -0.133780 -0.083189 0.033560 0.049629 10.437157 8.931074 -3.055497 -0.520459 13.778421 -3.213116 8.601975 0.046710 104 O 3.824015 5.670144 9.229465 -0.498495 32.447810 0.44046515E+03 0.10053586E+05 7.972122 6.404170 0.477704 2.211451 0.998879 26.338084 67.018737 0.768513 0.349177 -1.149226 0.006654 -0.033198 0.032488 0.046924 0.063156 0.044405 -0.033441 0.000066 0.077171 -0.100162 0.042961 0.057201 9.072851 5.926875 1.176225 -2.248865 9.176498 -5.162211 12.115179 0.029948 105 O 4.746895 1.976231 7.807820 -0.544363 40.442111 0.64755680E+03 0.16360056E+05 9.471552 7.975080 -0.233585 1.972062 0.995660 28.433462 77.421085 0.658227 0.368318 -1.128119 -0.023172 0.042835 -0.045802 0.066855 -0.028519 -0.013187 -0.047703 0.053109 0.046050 -0.073737 0.028689 0.045047 10.506930 8.060491 -1.811405 2.996546 12.770618 -1.075952 10.689681 0.053361 106 O 3.969901 3.850842 6.872929 -0.495444 34.745602 0.45762486E+03 0.10548331E+05 8.400076 6.557361 0.547313 2.242607 0.998617 26.217671 67.098786 0.754140 0.352355 -1.146322 0.015759 -0.052468 0.010013 0.055691 -0.011675 -0.075123 -0.008993 -0.034353 -0.103051 -0.095811 0.035423 0.060388 9.742130 5.603423 -0.090015 0.340096 18.036708 -1.246046 5.586261 0.030992 107 O 6.527005 4.388036 8.460866 -0.533004 39.129389 0.61284282E+03 0.15244253E+05 9.198959 7.708424 -0.225171 1.978890 0.995845 27.952407 75.087252 0.677229 0.363591 -1.133771 0.063590 0.012192 -0.000392 0.064749 0.016652 -0.014833 0.059118 0.051534 -0.008114 -0.078375 0.031793 0.046583 10.163121 13.901135 1.276395 0.882713 9.246381 -2.567656 7.341847 0.052407 108 O 8.707903 4.322906 8.989231 -0.482549 31.731917 0.43279736E+03 0.98268805E+04 7.853919 6.343815 0.561561 2.252408 0.998888 25.837493 65.389685 0.773619 0.348697 -1.150605 -0.049797 0.003366 -0.020515 0.053962 -0.068935 0.046625 0.037031 -0.015321 0.072281 -0.108139 0.049509 0.058631 8.867412 10.568410 -2.579816 3.988004 7.111551 -3.022036 8.922275 0.034477 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 47.995028 The total net atomic charge of the unit cell is -0.000002 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= 38552 The rms potential error without charges in kcal/mol is= 2.71167 The rms potential error with partial charges in kcal/mol is= 0.78566 The RRMSE value at monopole order= 0.28973 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76828 The RRMSE value at monopole order with cloud penetration is= 0.28332 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70903 The RRMSE value at dipole order= 0.26147 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68830 The RRMSE value at dipole order with cloud penetration= 0.25383 ****************************************************** 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.