230 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.140800 0.000000 0.000000 }, { -0.000042 12.140800 0.000000 }, { -6.070512 -6.070533 17.390029 }] Co -3.035277 3.035133 8.695014 0.932632 Co -3.035256 -3.035266 8.695014 0.933487 Co -0.000021 6.070400 0.000000 0.933772 Co 6.070379 6.070400 0.000000 0.932516 H -1.461836 5.645408 8.322868 0.068747 H 1.090158 3.747792 9.491478 0.157353 H 1.873231 5.012859 10.082739 0.129539 H 2.145198 4.534523 8.580240 0.141081 H 7.820995 6.566874 11.136575 0.156413 H -4.227547 6.553506 12.732979 0.148060 H 6.501283 6.778117 12.016510 0.136432 H -0.025583 7.341480 8.128100 0.165489 H 1.445886 6.848566 7.738563 0.135137 H 1.131427 7.326902 9.234105 0.129699 H 7.398508 3.161379 11.101795 0.058564 H 6.299750 3.372615 12.997308 0.160431 H 5.540944 4.767591 13.188598 0.123203 H 6.935917 4.506558 13.929413 0.147069 H 7.532066 6.495264 8.322868 0.069246 H 4.980055 8.392862 9.491478 0.157017 H 4.196973 7.127787 10.082739 0.128965 H 3.925029 7.606146 8.580240 0.140684 H -1.750808 5.573756 11.136575 0.156899 H -1.843090 5.587099 12.732979 0.149365 H -0.431109 5.362499 12.016510 0.137409 H 6.095817 4.799196 8.128100 0.164787 H 4.624353 5.292116 7.738563 0.135419 H 4.938790 4.813757 9.234105 0.129740 H -1.328277 -3.161549 11.101795 0.059021 H -0.229549 -3.372814 12.997308 0.162111 H 0.529213 7.373007 13.188598 0.124045 H -0.865730 -4.506771 13.929413 0.148353 H -3.460253 -1.573578 17.017882 0.069598 H 0.712652 1.944950 0.796463 0.156572 H 1.977722 1.161864 1.387724 0.129438 H -4.571125 -5.180611 17.275255 0.141067 H 3.531715 7.354878 2.441560 0.156305 H 3.518348 7.262596 4.037965 0.149487 H 3.742953 8.674576 3.321496 0.135775 H -1.764176 -3.009833 16.823114 0.165601 H -2.257085 -4.481295 16.433577 0.135769 H 4.291762 1.903673 0.539091 0.130229 H 0.126219 7.777378 2.406780 0.058100 H 0.337451 8.876106 4.302293 0.160283 H 1.732424 9.634905 4.493583 0.122626 H 1.471396 8.239921 5.234399 0.147037 H -2.610408 1.573318 17.017882 0.068932 H 5.357694 10.195838 0.796463 0.156853 H 4.092615 10.978915 1.387724 0.129643 H -1.499539 5.180347 17.275255 0.141054 H 2.538606 4.785885 2.441560 0.157130 H 2.551948 4.878143 4.037965 0.148809 H 2.327354 3.466173 3.321496 0.136593 H -4.306481 3.009576 16.823114 0.165381 H -3.813566 4.481044 16.433577 0.135053 H 1.778588 10.237118 0.539091 0.129813 H 5.944102 4.363385 2.406780 0.058958 H 5.732842 3.264628 4.302293 0.161130 H 4.337865 2.505827 4.493583 0.125035 H 4.598882 3.900799 5.234399 0.147869 H 7.532082 0.424859 9.067161 0.068749 H 4.980088 2.322475 7.898551 0.157351 H 4.197015 1.057408 7.307290 0.129537 H 3.925048 1.535744 8.809789 0.141083 H -1.750749 -0.496607 6.253454 0.156413 H 10.297793 -0.483239 4.657050 0.148059 H -0.431037 -0.707850 5.373519 0.136432 H 6.095829 -1.271213 9.261929 0.165491 H 4.624360 -0.778299 9.651466 0.135139 H 4.938819 -1.256635 8.155924 0.129695 H -1.328262 2.908888 6.288234 0.058562 H -0.229504 2.697652 4.392721 0.160430 H 0.529302 1.302676 4.201431 0.123205 H -0.865671 1.563709 3.460616 0.147069 H -1.461820 -0.424997 9.067161 0.069248 H 1.090191 -2.322595 7.898551 0.157015 H 1.873273 -1.057520 7.307290 0.128962 H 2.145217 -1.535879 8.809789 0.140686 H 7.821054 0.496511 6.253454 0.156900 H 7.913336 0.483168 4.657050 0.149364 H 6.501355 0.707768 5.373519 0.137410 H -0.025571 1.271071 9.261929 0.164789 H 1.445893 0.778151 9.651466 0.135421 H 1.131456 1.256510 8.155924 0.129736 H 7.398523 9.231816 6.288234 0.059019 H 6.299795 9.443081 4.392721 0.162110 H 5.541033 -1.302740 4.201431 0.124047 H 6.935976 10.577038 3.460616 0.148353 H 9.530499 7.643845 0.372147 0.069596 H 5.357594 4.125317 16.593566 0.156573 H 4.092524 4.908403 16.002305 0.129439 H 10.641371 11.250878 0.114774 0.141066 H 2.538531 -1.284611 14.948469 0.156305 H 2.551898 -1.192329 13.352064 0.149488 H 2.327293 -2.604309 14.068533 0.135775 H 7.834422 9.080100 0.566915 0.165599 H 8.327331 10.551562 0.956452 0.135767 H 1.778484 4.166594 16.850938 0.130232 H 5.944027 -1.707111 14.983249 0.058103 H 5.732795 -2.805839 13.087736 0.160284 H 4.337822 -3.564638 12.896446 0.122624 H 4.598850 -2.169654 12.155630 0.147037 H 8.680654 4.496949 0.372147 0.068930 H 0.712552 -4.125571 16.593566 0.156854 H 1.977631 -4.908648 16.002305 0.129645 H 7.569785 0.889920 0.114774 0.141052 H 3.531640 1.284382 14.948469 0.157130 H 3.518298 1.192124 13.352064 0.148810 H 3.742892 2.604094 14.068533 0.136593 H 10.376727 3.060691 0.566915 0.165379 H 9.883812 1.589223 0.956452 0.135052 H 4.291658 -4.166851 16.850938 0.129816 H 0.126144 1.706882 14.983249 0.058960 H 0.337404 2.805639 13.087736 0.161132 H 1.732381 3.564440 12.896446 0.125034 H 1.471364 2.169468 12.155630 0.147870 W -3.035300 -0.000100 13.042522 0.496588 W 9.105546 6.070367 4.347507 0.495835 C -2.556964 2.011626 13.673084 -0.052642 C -2.728735 1.210716 11.288563 0.064928 C -0.801376 5.043222 8.644236 0.317428 C 1.465308 4.629216 9.278276 -0.350588 C 7.359640 6.310696 11.961558 -0.350087 C 0.769638 6.865558 8.448076 -0.360243 C 7.591544 4.087723 11.020061 0.299487 C 6.418726 4.337808 13.114516 -0.354155 C -3.513645 -2.011835 13.673084 -0.053111 C -3.341837 -1.210888 11.288563 0.065140 C 6.871602 7.097446 8.644236 0.316616 C 4.604908 7.511442 9.278276 -0.349749 C -1.289465 5.829921 11.961558 -0.353276 C 5.300590 5.275113 8.448076 -0.359178 C -1.521354 8.052908 11.020061 0.299627 C -0.348526 -4.338008 13.114516 -0.358089 C -1.023527 5.592014 4.978070 -0.053611 C 10.316362 5.763825 2.593549 0.064312 C -4.062437 -2.234040 17.339250 0.316156 C 1.594077 1.569801 0.583262 -0.351246 C 3.275536 7.816222 3.266543 -0.349902 C -2.240096 -3.805058 17.143091 -0.361694 C 1.052563 7.584340 2.325047 0.301252 C 1.302644 8.757125 4.419502 -0.352441 C 7.093809 6.548709 4.978070 -0.053853 C 7.894756 6.376935 2.593549 0.064490 C -2.008229 2.233775 17.339250 0.316637 C 4.476272 10.570990 0.583262 -0.351092 C 2.794772 4.324528 3.266543 -0.351520 C -3.830567 3.804796 17.143091 -0.359006 C 5.017759 4.556424 2.325047 0.296250 C 4.767647 3.383607 4.419502 -0.357200 C 8.627210 4.058641 3.716945 -0.052626 C 8.798981 4.859551 6.101466 0.064946 C 6.871622 1.027045 8.745793 0.317434 C 4.604938 1.441051 8.111753 -0.350589 C -1.289394 -0.240429 5.428471 -0.350087 C 5.300608 -0.795291 8.941953 -0.360241 C -1.521298 1.982544 6.369968 0.299480 C -0.348480 1.732459 4.275513 -0.354156 C 9.583891 8.082102 3.716945 -0.053095 C 9.412083 7.281155 6.101466 0.065158 C -0.801356 -1.027179 8.745793 0.316622 C 1.465338 -1.441175 8.111753 -0.349751 C 7.359711 0.240346 5.428471 -0.353276 C 0.769656 0.795154 8.941953 -0.359177 C 7.591600 -1.982641 6.369968 0.299621 C 6.418772 10.408275 4.275513 -0.358090 C 7.093773 0.478253 12.411959 -0.053626 C -4.246116 0.306442 14.796480 0.064293 C 10.132683 8.304307 0.050779 0.316150 C 4.476169 4.500466 16.806767 -0.351244 C 2.794710 -1.745955 14.123486 -0.349903 C 8.310342 9.875325 0.246938 -0.361695 C 5.017683 -1.514073 15.064982 0.301258 C 4.767602 -2.686858 12.970527 -0.352439 C -1.023563 -0.478442 12.411959 -0.053868 C -1.824510 -0.306668 14.796480 0.064471 C 8.078475 3.836492 0.050779 0.316631 C 1.593974 -4.500723 16.806767 -0.351090 C 3.275474 1.745739 14.123486 -0.351521 C 9.900813 2.265471 0.246938 -0.359008 C 1.052487 1.513843 15.064982 0.296255 C 1.302599 2.686660 12.970527 -0.357199 N 7.131398 4.883667 11.962253 0.062062 N 0.408330 5.501900 8.808397 0.061187 N -2.625897 1.802587 10.318895 -0.402740 N -2.302014 3.064352 14.035840 -0.426120 N -1.061223 7.256950 11.962253 0.062714 N 5.661893 6.638765 8.808397 0.061178 N -3.444660 -1.802745 10.318895 -0.402273 N -3.768601 -3.064567 14.035840 -0.425657 N 1.848505 8.044469 3.267239 0.059347 N 2.466758 2.626783 0.113383 0.063934 N 10.908234 5.661000 1.623881 -0.402269 N 0.029200 5.337055 5.340826 -0.425332 N 4.221803 4.096281 3.267239 0.062958 N 3.603598 9.514016 0.113383 0.061993 N 7.302899 6.479775 1.623881 -0.401592 N 6.041076 6.803663 5.340826 -0.425480 N -1.061152 1.186600 5.427776 0.062060 N 5.661916 0.568367 8.581632 0.061187 N 8.696143 4.267680 7.071134 -0.402722 N 8.372260 3.005915 3.354189 -0.426121 N 7.131469 -1.186683 5.427776 0.062711 N 0.408353 -0.568498 8.581632 0.061177 N 9.514906 7.873012 7.071134 -0.402256 N 9.838847 9.134834 3.354189 -0.425658 N 4.221741 -1.974202 14.122790 0.059350 N 3.603488 3.443484 17.276646 0.063934 N -4.837988 0.409267 15.766148 -0.402287 N 6.041046 0.733212 12.049203 -0.425331 N 1.848443 1.973986 14.122790 0.062960 N 2.466648 -3.443749 17.276646 0.061993 N -1.232653 -0.409508 15.766148 -0.401609 N 0.029170 -0.733396 12.049203 -0.425479 O -1.151636 3.877704 8.880044 -0.483197 O 8.256380 4.446977 10.031264 -0.472994 O 7.221858 8.262961 8.880044 -0.483230 O -2.186176 7.693670 10.031264 -0.474126 O 0.842556 4.186753 0.185030 -0.484112 O 1.411819 6.919517 1.336250 -0.473603 O 5.227800 7.954044 0.185030 -0.483724 O 4.658518 5.221262 1.336250 -0.471396 O 7.221882 2.192563 8.509985 -0.483203 O -2.186134 1.623290 7.358765 -0.472986 O -1.151612 -2.192694 8.509985 -0.483236 O 8.256422 -1.623403 7.358765 -0.474119 O 5.227690 1.883514 17.204999 -0.484106 O 4.658427 -0.849250 16.053779 -0.473611 O 0.842446 -1.883777 17.204999 -0.483719 O 1.411728 0.849005 16.053779 -0.471404 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 Co -3.035277 3.035133 8.695014 0.932632 104.761917 0.18105702E+04 0.56443164E+05 17.704424 13.695445 1.000886 2.191307 0.994514 45.217104 117.359840 0.505757 0.388480 -1.166579 -0.000001 0.000001 0.000001 0.000001 -0.052946 0.026607 0.047427 0.114726 -0.300502 -0.129080 0.000665 0.128415 21.478232 17.677284 2.206440 -2.753092 21.323772 -3.532093 25.433641 2.796292 2 Co -3.035256 -3.035266 8.695014 0.933487 104.615299 0.18078582E+04 0.56339628E+05 17.691744 13.688189 0.988963 2.188486 0.994632 45.190099 117.284434 0.505705 0.388650 -1.166407 0.000001 -0.000001 0.000001 0.000001 -0.053997 -0.027016 -0.045091 0.115995 -0.303742 -0.128463 -0.001750 0.130214 21.459583 17.663339 2.199659 2.750660 21.308011 3.520326 25.407399 2.796555 3 Co -0.000021 6.070400 0.000000 0.933772 104.609376 0.18074495E+04 0.56323405E+05 17.691257 13.686304 0.991071 2.189046 0.994634 45.188767 117.275280 0.505762 0.388631 -1.166427 -0.000001 -0.000001 -0.000001 0.000001 0.053614 0.047339 -0.025408 -0.115026 -0.298852 -0.128369 -0.000255 0.128624 21.461311 21.305507 -2.204940 -3.524428 17.666546 2.750585 25.411880 2.796760 4 Co 6.070379 6.070400 0.000000 0.932516 104.753936 0.18109022E+04 0.56454202E+05 17.700611 13.695178 0.992172 2.189170 0.994487 45.206936 117.321263 0.505863 0.388393 -1.166683 0.000001 0.000001 -0.000000 0.000001 0.052480 -0.044577 0.026435 -0.116175 -0.301696 -0.127183 -0.001735 0.128918 21.470836 21.315933 -2.208143 3.522756 17.676596 -2.754192 25.419980 2.796907 5 H -1.461836 5.645408 8.322868 0.068747 1.015368 0.75911923E+01 0.74803399E+02 1.761579 1.679544 -1.367849 2.213948 0.992905 4.046288 11.991004 0.446057 1.393490 -0.682399 -0.049941 0.027397 -0.021194 0.060778 -0.004067 0.002586 -0.006243 0.011428 -0.023446 -0.011740 -0.000238 0.011977 1.795322 1.967614 -0.344791 0.241249 1.862104 -0.177098 1.556248 0.000213 6 H 1.090158 3.747792 9.491478 0.157353 0.906125 0.65485966E+01 0.61636027E+02 1.600934 1.533915 -0.965213 2.433920 0.998865 3.386121 9.524675 0.482986 1.347365 -0.694349 -0.012917 -0.021411 0.004011 0.025326 -0.002238 -0.000877 -0.006674 -0.015774 -0.012260 -0.008063 -0.004703 0.012766 1.625177 1.468792 0.272357 -0.041865 2.088794 -0.172290 1.317946 0.000212 7 H 1.873231 5.012859 10.082739 0.129539 1.119333 0.86831048E+01 0.86225359E+02 1.731509 1.682004 -0.828762 2.473519 0.999705 3.396941 9.286186 0.504819 1.221829 -0.723693 0.001308 0.007894 0.012501 0.014842 -0.007332 0.002792 0.004089 -0.005814 -0.002094 -0.009894 0.001247 0.008646 1.733374 1.685400 0.145970 0.323842 1.544593 0.217228 1.970129 -0.000102 8 H 2.145198 4.534523 8.580240 0.141081 1.003518 0.74187576E+01 0.71187838E+02 1.643609 1.579889 -0.774505 2.513626 0.999786 3.290760 8.990651 0.505916 1.261691 -0.714280 0.006607 -0.000611 -0.018767 0.019905 -0.005884 -0.002573 -0.002900 0.002556 0.014699 -0.009511 0.003558 0.005953 1.664863 1.972757 -0.066238 -0.447075 1.374595 0.038645 1.647236 -0.000080 9 H 7.820995 6.566874 11.136575 0.156413 0.906148 0.68653580E+01 0.66430423E+02 1.686640 1.638447 -1.452356 2.202842 0.993548 3.846025 11.552347 0.431687 1.466334 -0.669117 0.014320 0.009736 -0.017696 0.024759 0.002728 -0.002359 -0.002887 -0.016633 -0.003663 -0.008654 -0.001627 0.010281 1.696479 1.592553 0.127683 -0.304916 1.506625 -0.226521 1.990258 0.000041 10 H -4.227547 6.553506 12.732979 0.148060 1.051978 0.81896614E+01 0.81640456E+02 1.778496 1.725576 -1.132955 2.351323 0.996599 3.619212 10.530251 0.450644 1.363431 -0.691221 0.015827 0.004232 0.012400 0.020546 0.001634 0.006222 -0.009031 -0.002254 -0.009036 -0.012489 0.002495 0.009993 1.782709 1.752509 0.184229 0.378432 1.619111 0.252075 1.976507 0.000042 11 H 6.501283 6.778117 12.016510 0.136432 0.947878 0.70196680E+01 0.66816798E+02 1.614631 1.561910 -0.728200 2.535093 0.999590 3.363815 9.326835 0.493754 1.303247 -0.704452 -0.011190 0.011706 -0.001825 0.016296 -0.000184 0.001486 -0.003172 -0.008032 -0.034717 -0.012182 0.001901 0.010281 1.627641 1.910701 -0.425007 -0.050322 1.635833 0.037082 1.336389 0.000043 12 H -0.025583 7.341480 8.128100 0.165489 0.950326 0.71383043E+01 0.69758387E+02 1.747422 1.676382 -1.513051 2.188555 0.991559 3.801336 11.480322 0.424544 1.476326 -0.667883 -0.023680 0.011347 -0.011454 0.028648 0.000632 0.004772 -0.005376 0.001203 -0.009314 -0.008590 0.002218 0.006372 1.770395 2.010278 -0.351348 0.200148 1.803865 -0.163320 1.497043 0.000068 13 H 1.445886 6.848566 7.738563 0.135137 1.112517 0.85290040E+01 0.85390621E+02 1.805632 1.728675 -1.035878 2.383797 0.997742 3.602552 10.305956 0.465623 1.313892 -0.701732 0.007272 -0.004789 -0.017451 0.019503 -0.002133 -0.009006 -0.002140 -0.009946 -0.008692 -0.012700 0.005798 0.006902 1.831577 2.015081 0.044968 -0.488844 1.509578 -0.061186 1.970071 -0.000018 14 H 1.131427 7.326902 9.234105 0.129699 1.076917 0.83519186E+01 0.82684948E+02 1.731724 1.684878 -0.830454 2.479546 0.999253 3.454073 9.636109 0.485383 1.274623 -0.711310 0.000663 0.009449 0.016393 0.018933 0.004113 0.003372 0.001748 -0.017451 0.017740 -0.013056 0.004108 0.008948 1.739444 1.604409 0.184989 0.231152 1.727616 0.332763 1.886307 -0.000012 15 H 7.398508 3.161379 11.101795 0.058564 1.229977 0.95507806E+01 0.99312667E+02 1.969005 1.857194 -1.451129 2.161262 0.992427 4.273649 12.856450 0.434944 1.354276 -0.689788 -0.002172 -0.056284 -0.003404 0.056428 0.001584 0.001057 0.001794 -0.014683 -0.004528 -0.006899 -0.001722 0.008622 2.016644 1.550057 0.143118 -0.094794 2.816279 -0.004114 1.683596 0.000095 16 H 6.299750 3.372615 12.997308 0.160431 0.950544 0.71036434E+01 0.68606238E+02 1.683297 1.622808 -1.230318 2.315801 0.996105 3.559315 10.323578 0.456183 1.390223 -0.685196 0.001580 -0.027172 0.000074 0.027218 -0.000032 -0.005087 -0.005645 -0.009477 0.011203 -0.009150 -0.000704 0.009854 1.695697 1.404815 0.151692 -0.081615 2.251088 0.023723 1.431188 0.000024 17 H 5.540944 4.767591 13.188598 0.123203 1.150428 0.88448127E+01 0.87735204E+02 1.722069 1.664241 -0.903281 2.431068 0.999534 3.379964 9.064198 0.525830 1.174289 -0.735091 -0.011032 0.005924 -0.002577 0.012785 -0.002173 0.000930 -0.006834 0.001645 0.007932 -0.007227 -0.000749 0.007976 1.728533 2.152063 -0.286446 -0.194092 1.566729 -0.003198 1.466806 0.000032 18 H 6.935917 4.506558 13.929413 0.147069 0.949285 0.70785022E+01 0.67501276E+02 1.616143 1.569638 -0.844684 2.488867 0.999436 3.319127 9.204176 0.492092 1.305235 -0.704354 0.015952 -0.000763 0.014194 0.021366 0.006503 0.000307 -0.004164 0.001129 0.010476 -0.009156 0.002065 0.007090 1.622532 1.500005 0.063183 0.309858 1.327839 0.047724 2.039752 0.000143 19 H 7.532066 6.495264 8.322868 0.069246 1.012502 0.75663111E+01 0.74515594E+02 1.760301 1.678421 -1.376587 2.211335 0.992861 4.043145 11.988006 0.445445 1.396204 -0.681898 0.049890 -0.027165 -0.020707 0.060462 -0.004027 -0.002674 0.006424 0.011477 -0.023603 -0.011940 -0.000119 0.012059 1.793993 1.966096 -0.344346 -0.240959 1.860638 0.176880 1.555245 0.000216 20 H 4.980055 8.392862 9.491478 0.157017 0.907168 0.65567789E+01 0.61722115E+02 1.601061 1.533978 -1.011676 2.412383 0.998563 3.386429 9.521105 0.483478 1.345796 -0.694666 0.012654 0.021562 0.004165 0.025346 -0.002064 0.000705 0.006613 -0.015524 -0.011944 -0.007750 -0.004818 0.012569 1.625329 1.468920 0.272646 0.041967 2.089075 0.172408 1.317993 0.000212 21 H 4.196973 7.127787 10.082739 0.128965 1.120856 0.86975551E+01 0.86401504E+02 1.732796 1.683165 -0.829407 2.472833 0.999715 3.399544 9.293912 0.504771 1.221483 -0.723772 -0.001128 -0.007838 0.012949 0.015179 -0.007250 -0.002863 -0.004188 -0.005936 -0.002923 -0.009891 0.001146 0.008745 1.734670 1.686423 0.146136 -0.324227 1.545612 -0.217635 1.971974 -0.000105 22 H 3.925029 7.606146 8.580240 0.140684 1.005551 0.74383905E+01 0.71433154E+02 1.646787 1.582745 -0.774261 2.513757 0.999791 3.295105 9.010128 0.505023 1.262915 -0.714009 -0.006932 0.000536 -0.018749 0.019997 -0.005868 0.002339 0.002871 0.002657 0.015045 -0.009471 0.003509 0.005962 1.668147 1.976993 -0.066515 0.448576 1.376876 -0.038773 1.650572 -0.000082 23 H -1.750808 5.573756 11.136575 0.156899 0.905941 0.68638875E+01 0.66411243E+02 1.686068 1.638027 -1.450278 2.204056 0.993407 3.845424 11.549319 0.431848 1.465897 -0.669181 -0.013877 -0.009256 -0.017393 0.024099 0.002747 0.002580 0.003172 -0.016441 -0.003151 -0.008737 -0.001584 0.010320 1.695853 1.592161 0.127593 0.304414 1.506397 0.226314 1.989001 0.000042 24 H -1.843090 5.587099 12.732979 0.149365 1.048515 0.81540198E+01 0.81177802E+02 1.772742 1.720338 -1.120774 2.356873 0.996769 3.610276 10.489388 0.452016 1.361091 -0.691678 -0.015645 -0.004040 0.011611 0.019897 0.001756 -0.006350 0.009097 -0.002512 -0.008157 -0.012565 0.002428 0.010138 1.776858 1.746986 0.183133 -0.376254 1.614029 -0.250629 1.969558 0.000041 25 H -0.431109 5.362499 12.016510 0.137409 0.944943 0.69929680E+01 0.66502320E+02 1.611658 1.559267 -0.728580 2.535433 0.999600 3.357856 9.307487 0.493992 1.303799 -0.704345 0.010770 -0.011585 -0.001851 0.015926 -0.000090 -0.001612 0.003121 -0.008158 -0.034731 -0.012202 0.001878 0.010324 1.624568 1.906566 -0.423481 0.050252 1.632727 -0.037017 1.334411 0.000043 26 H 6.095817 4.799196 8.128100 0.164787 0.950303 0.71335562E+01 0.69660572E+02 1.743477 1.672713 -1.488850 2.198157 0.991846 3.793525 11.431149 0.426439 1.470848 -0.668886 0.024010 -0.011795 -0.011432 0.029090 0.000561 -0.004981 0.005367 0.000653 -0.009405 -0.008685 0.002142 0.006543 1.766362 2.005997 -0.350314 -0.199485 1.799333 0.162660 1.493756 0.000068 27 H 4.624353 5.292116 7.738563 0.135419 1.114241 0.85512148E+01 0.85730898E+02 1.813111 1.735402 -1.060171 2.374419 0.997668 3.611015 10.361824 0.462586 1.320699 -0.700317 -0.007260 0.004660 -0.016971 0.019038 -0.002415 0.008846 0.002084 -0.009693 -0.008604 -0.012530 0.005681 0.006849 1.839319 2.023818 0.045446 0.492230 1.515172 0.061694 1.978966 -0.000020 28 H 4.938790 4.813757 9.234105 0.129740 1.077959 0.83629246E+01 0.82830195E+02 1.733626 1.686598 -0.824975 2.482155 0.999273 3.456589 9.648674 0.484818 1.275547 -0.711104 -0.000907 -0.009667 0.016405 0.019063 0.004038 -0.003288 -0.001647 -0.017449 0.017590 -0.012985 0.004196 0.008789 1.741384 1.605699 0.185225 -0.231390 1.729556 -0.333626 1.888898 -0.000015 29 H -1.328277 -3.161549 11.101795 0.059021 1.229247 0.95428309E+01 0.99203839E+02 1.967802 1.856086 -1.444302 2.163744 0.992481 4.270472 12.842869 0.435216 1.353787 -0.689888 0.001890 0.056201 -0.003283 0.056329 0.002004 -0.001153 -0.001765 -0.014577 -0.003742 -0.007082 -0.001472 0.008554 2.015386 1.549228 0.143121 0.094615 2.814455 0.004252 1.682475 0.000094 30 H -0.229549 -3.372814 12.997308 0.162111 0.946827 0.70686310E+01 0.68174306E+02 1.677822 1.617970 -1.220290 2.320599 0.996255 3.549460 10.283234 0.457282 1.388790 -0.685469 -0.002152 0.026323 0.000259 0.026412 0.000023 0.005187 0.005660 -0.009498 0.010527 -0.009171 -0.000673 0.009844 1.690051 1.401133 0.150902 0.081203 2.241760 -0.023427 1.427259 0.000024 31 H 0.529213 7.373007 13.188598 0.124045 1.146393 0.88049888E+01 0.87225165E+02 1.716441 1.659227 -0.897034 2.433837 0.999504 3.373426 9.035112 0.527326 1.172503 -0.735511 0.010677 -0.005752 -0.002942 0.012480 -0.001964 -0.000756 0.006834 0.001826 0.007136 -0.007248 -0.000475 0.007723 1.722783 2.143749 -0.284419 0.192964 1.561872 0.003233 1.462729 0.000032 32 H -0.865730 -4.506771 13.929413 0.148353 0.946670 0.70541844E+01 0.67206929E+02 1.612591 1.566497 -0.840004 2.490781 0.999387 3.313069 9.181058 0.492828 1.304498 -0.704501 -0.015651 0.000935 0.013498 0.020688 0.006620 -0.000292 0.004271 0.000998 0.011143 -0.009377 0.002081 0.007296 1.618881 1.496850 0.062840 -0.308251 1.325538 -0.047347 2.034256 0.000143 33 H -3.460253 -1.573578 17.017882 0.069598 1.013906 0.75780469E+01 0.74645254E+02 1.760253 1.678379 -1.370142 2.213412 0.992944 4.043026 11.981002 0.446074 1.393973 -0.682306 0.026779 0.049842 -0.020809 0.060285 0.003994 -0.006352 -0.002678 -0.011109 -0.023451 -0.011794 -0.000088 0.011883 1.793947 1.860523 0.344315 -0.176823 1.966038 -0.240946 1.555279 0.000212 34 H 0.712652 1.944950 0.796463 0.156572 0.908973 0.65730242E+01 0.61909635E+02 1.602723 1.535494 -1.010850 2.412081 0.998541 3.389842 9.531506 0.483449 1.345123 -0.694794 -0.022082 0.012784 0.003932 0.025817 0.002253 -0.006710 0.000824 0.015383 -0.011318 -0.007914 -0.004625 0.012539 1.627030 2.091390 -0.273120 -0.172623 1.470489 0.042011 1.319211 0.000210 35 H 1.977722 1.161864 1.387724 0.129438 1.121040 0.87032172E+01 0.86508267E+02 1.736350 1.686447 -0.841661 2.468232 0.999697 3.401042 9.313535 0.502842 1.225454 -0.722880 0.007764 -0.001031 0.012759 0.014971 0.007111 0.004043 -0.002772 0.005918 -0.002925 -0.009653 0.001059 0.008593 1.738275 1.548547 -0.146597 0.218351 1.689932 -0.325344 1.976346 -0.000107 36 H -4.571125 -5.180611 17.275255 0.141067 1.006150 0.74451984E+01 0.71526931E+02 1.648632 1.584404 -0.783827 2.509741 0.999761 3.296850 9.021651 0.504227 1.264407 -0.713678 -0.000786 -0.006701 -0.018677 0.019859 0.005739 -0.002947 0.002511 -0.002305 0.014710 -0.009356 0.003400 0.005956 1.670062 1.378189 0.066610 0.038857 1.979412 0.449405 1.652585 -0.000081 37 H 3.531715 7.354878 2.441560 0.156305 0.905658 0.68618559E+01 0.66396608E+02 1.686969 1.638821 -1.441222 2.207973 0.993529 3.846468 11.558540 0.431270 1.467752 -0.668869 0.009318 -0.014056 -0.017854 0.024560 -0.003125 -0.002946 0.002573 0.016423 -0.003550 -0.008768 -0.001607 0.010375 1.696802 1.507232 -0.127790 -0.226650 1.592869 0.304706 1.990305 0.000040 38 H 3.518348 7.262596 4.037965 0.149487 1.047329 0.81439419E+01 0.81070903E+02 1.773297 1.720838 -1.128074 2.353854 0.996632 3.609288 10.493911 0.451231 1.363567 -0.691206 0.003862 -0.015612 0.011655 0.019862 -0.001732 -0.008916 -0.006388 0.002406 -0.008725 -0.012514 0.002561 0.009953 1.777434 1.614638 -0.183351 0.250829 1.747300 -0.376425 1.970363 0.000041 39 H 3.742953 8.674576 3.321496 0.135775 0.948466 0.70207002E+01 0.66782419E+02 1.610366 1.558080 -0.717460 2.538536 0.999667 3.359645 9.290970 0.496586 1.296672 -0.705837 0.011833 0.011657 -0.002377 0.016780 0.000138 -0.003340 -0.001403 0.008287 -0.035385 -0.012426 0.001872 0.010554 1.623235 1.631389 0.422896 0.036933 1.904852 0.050207 1.333464 0.000043 40 H -1.764176 -3.009833 16.823114 0.165601 0.945029 0.70876928E+01 0.69130968E+02 1.740528 1.670230 -1.502877 2.193907 0.991745 3.786051 11.417946 0.425460 1.475976 -0.668016 0.011290 0.023795 -0.011108 0.028585 -0.000585 -0.005493 -0.004887 -0.001219 -0.008062 -0.008553 0.001968 0.006585 1.763261 1.796523 0.348880 -0.162138 2.001491 -0.198665 1.491770 0.000066 41 H -2.257085 -4.481295 16.433577 0.135769 1.109704 0.85052887E+01 0.85117532E+02 1.804952 1.728240 -1.053171 2.376935 0.997591 3.598502 10.301541 0.464757 1.316892 -0.701137 -0.004511 -0.007175 -0.017068 0.019057 0.002602 -0.002128 0.008815 0.009710 -0.008806 -0.012572 0.005594 0.006978 1.830808 1.509391 -0.045116 -0.061298 2.013847 0.488034 1.969185 -0.000020 42 H 4.291762 1.903673 0.539091 0.130229 1.074385 0.83269221E+01 0.82367337E+02 1.728181 1.681703 -0.816332 2.485978 0.999311 3.449561 9.616226 0.486172 1.273636 -0.711521 0.009348 -0.001024 0.016520 0.019009 -0.003889 0.001631 -0.003325 0.017507 0.017274 -0.012919 0.004188 0.008731 1.735813 1.724280 -0.184149 0.331489 1.601166 -0.229943 1.881994 -0.000014 43 H 0.126219 7.777378 2.406780 0.058100 1.231101 0.95613985E+01 0.99453927E+02 1.970494 1.858462 -1.454359 2.159954 0.992379 4.276132 12.867280 0.434699 1.354619 -0.689722 -0.056645 0.001501 -0.003338 0.056763 -0.002197 0.001832 -0.000663 0.014395 -0.004250 -0.006846 -0.001753 0.008598 2.018211 2.818847 -0.143331 -0.004179 1.551038 0.094923 1.684749 0.000095 44 H 0.337451 8.876106 4.302293 0.160283 0.951651 0.71134570E+01 0.68721821E+02 1.684238 1.623619 -1.228840 2.316199 0.996149 3.561182 10.329128 0.456219 1.389692 -0.685291 -0.027058 -0.002218 0.000239 0.027150 -0.000317 -0.005706 0.005081 0.009355 0.011184 -0.008988 -0.001000 0.009988 1.696673 2.252749 -0.151799 0.023854 1.405455 0.081666 1.431815 0.000023 45 H 1.732424 9.634905 4.493583 0.122626 1.153702 0.88766362E+01 0.88134656E+02 1.725708 1.667509 -0.907242 2.428579 0.999480 3.385283 9.084358 0.525157 1.174679 -0.734992 0.006199 0.011021 -0.003120 0.013024 0.001903 -0.006981 -0.000712 -0.001780 0.007578 -0.007363 -0.000534 0.007897 1.732263 1.569769 0.287514 -0.003200 2.157501 0.194756 1.469519 0.000033 46 H 1.471396 8.239921 5.234399 0.147037 0.950493 0.70908105E+01 0.67660295E+02 1.618744 1.571979 -0.852088 2.485874 0.999390 3.322612 9.222139 0.491178 1.306859 -0.704007 -0.000741 -0.016047 0.013527 0.021001 -0.006855 -0.004285 -0.000350 -0.000960 0.012300 -0.009772 0.002298 0.007474 1.625199 1.329611 -0.063349 0.047860 1.502444 -0.310876 2.043543 0.000142 47 H -2.610408 1.573318 17.017882 0.068932 1.014943 0.75882421E+01 0.74779842E+02 1.762366 1.680212 -1.371402 2.212477 0.992862 4.047843 12.002754 0.445497 1.395142 -0.682080 -0.027023 -0.049788 -0.021048 0.060433 0.004020 0.006329 0.002791 -0.011385 -0.023800 -0.011882 -0.000202 0.012084 1.796163 1.862931 0.345087 0.177239 1.968601 0.241453 1.556956 0.000215 48 H 5.357694 10.195838 0.796463 0.156853 0.906998 0.65541200E+01 0.61675576E+02 1.599181 1.532342 -1.005356 2.414758 0.998462 3.383917 9.504703 0.484483 1.343471 -0.695138 0.021964 -0.012889 0.003977 0.025775 0.002315 0.006624 -0.000897 0.015251 -0.011539 -0.007961 -0.004490 0.012451 1.623358 2.085958 -0.271861 0.172040 1.467323 -0.041860 1.316792 0.000211 49 H 4.092615 10.978915 1.387724 0.129643 1.117354 0.86636665E+01 0.85985663E+02 1.729761 1.680377 -0.832334 2.472215 0.999699 3.393520 9.274853 0.504939 1.222202 -0.723625 -0.007814 0.000997 0.012566 0.014831 0.007138 -0.003995 0.002824 0.005830 -0.002520 -0.009697 0.001189 0.008508 1.731620 1.543115 -0.145681 -0.216909 1.683562 0.323223 1.968185 -0.000109 50 H -1.499539 5.180347 17.275255 0.141054 1.005795 0.74407583E+01 0.71457652E+02 1.646488 1.582530 -0.778308 2.511801 0.999772 3.295523 9.009765 0.505308 1.262171 -0.714153 0.001109 0.007034 -0.018749 0.020056 0.005852 0.003259 -0.002353 -0.002547 0.015636 -0.009677 0.003369 0.006308 1.667820 1.376836 0.066492 -0.038755 1.976612 -0.448106 1.650014 -0.000085 51 H 2.538606 4.785885 2.441560 0.157130 0.905312 0.68587190E+01 0.66357921E+02 1.686274 1.638221 -1.452817 2.203349 0.993451 3.845318 11.553933 0.431442 1.467349 -0.668923 -0.009163 0.014011 -0.017418 0.024159 -0.003136 0.003093 -0.002358 0.016247 -0.003024 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47.341551 0.63224868E+03 0.16043369E+05 10.919251 8.277100 0.216051 2.057976 0.997403 30.946320 87.353882 0.594017 0.406349 -1.089401 0.011768 -0.017034 -0.026611 0.033716 0.002073 -0.016742 -0.113211 0.049768 -0.248425 -0.157512 0.062764 0.094749 12.956251 7.385933 -0.278711 0.339029 13.126647 7.421774 18.356173 0.024874 206 N 9.838847 9.134834 3.354189 -0.425658 34.725779 0.59899868E+03 0.14910233E+05 8.564001 7.852128 0.968165 2.258800 0.999356 31.450740 86.301234 0.637481 0.385994 -1.109816 -0.036802 -0.110724 0.041389 0.123803 -0.061201 0.031474 0.111537 0.237817 0.347202 -0.230361 0.075659 0.154702 8.671496 6.669629 0.922918 -0.582786 11.673354 -1.063517 7.671503 0.004664 207 N 4.221741 -1.974202 14.122790 0.059350 26.686190 0.33410196E+03 0.71871787E+04 7.400369 5.839062 0.390669 2.226253 0.999086 22.419645 57.193945 0.744026 0.382682 -1.112190 -0.064769 -0.004653 -0.081458 0.104173 -0.036594 -0.020469 0.097307 0.151356 0.042831 -0.145011 0.035960 0.109051 8.287877 10.093338 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2.058476 0.997427 30.922630 87.252246 0.594490 0.406225 -1.089535 -0.016916 -0.011398 -0.026226 0.033224 -0.002745 -0.113688 0.016495 -0.050991 -0.248827 -0.158136 0.062980 0.095156 12.941136 13.109916 0.277596 7.411471 7.378109 -0.339125 18.335383 0.024916 214 N 0.029170 -0.733396 12.049203 -0.425479 34.743138 0.59942976E+03 0.14924456E+05 8.569023 7.856786 0.968454 2.258930 0.999331 31.456039 86.341165 0.637035 0.386174 -1.109627 -0.110924 0.036183 0.041785 0.123932 0.062098 0.111097 -0.031817 -0.237340 0.349174 -0.230573 0.075528 0.155045 8.676528 11.680518 -0.923225 -1.064302 6.673264 0.583235 7.675804 0.004659 215 O -1.151636 3.877704 8.880044 -0.483197 38.293854 0.56322629E+03 0.13707163E+05 9.084947 7.427174 0.252496 2.136849 0.997589 27.169953 72.015389 0.685245 0.367279 -1.131763 0.006348 0.081657 -0.021935 0.084790 0.058189 -0.035638 0.009354 -0.087956 0.042109 -0.092242 0.025050 0.067191 10.266881 9.805564 4.968243 -0.219281 14.774021 -0.685408 6.221059 0.030125 216 O 8.256380 4.446977 10.031264 -0.472994 37.333624 0.59863861E+03 0.14791936E+05 8.948732 7.711389 0.122459 2.099739 0.995456 27.250566 72.766046 0.665448 0.372505 -1.127837 -0.037115 -0.032869 0.064939 0.081700 -0.003672 -0.019901 -0.022627 0.126569 0.175107 -0.096123 0.024568 0.071555 9.704471 8.262238 -0.164118 -3.913084 7.974951 0.277680 12.876226 0.028270 217 O 7.221858 8.262961 8.880044 -0.483230 38.251181 0.56250697E+03 0.13684417E+05 9.075616 7.420263 0.258503 2.138683 0.997631 27.160176 71.960806 0.685908 0.367064 -1.132000 -0.007492 -0.081805 -0.021554 0.084928 0.059311 0.036243 -0.009516 -0.086438 0.040864 -0.092840 0.024869 0.067972 10.255673 9.793939 4.961026 0.218949 14.758192 0.684623 6.214888 0.030167 218 O -2.186176 7.693670 10.031264 -0.474126 37.392637 0.59989121E+03 0.14830997E+05 8.958287 7.719849 0.120019 2.098496 0.995580 27.277091 72.862614 0.665016 0.372543 -1.127780 0.037097 0.032433 0.064649 0.081287 -0.003794 0.019746 0.022616 0.125883 0.173275 -0.095512 0.024571 0.070941 9.714586 8.269960 -0.165321 3.915956 7.985001 -0.278917 12.888797 0.028278 219 O 0.842556 4.186753 0.185030 -0.484112 38.300937 0.56340949E+03 0.13712097E+05 9.083332 7.426037 0.260188 2.138789 0.997544 27.181702 72.036812 0.685654 0.367047 -1.131994 0.080616 -0.006849 -0.021426 0.083696 -0.058695 0.009550 0.036243 0.086675 0.042957 -0.092720 0.025527 0.067193 10.264675 14.768909 -4.967325 -0.684904 9.804764 0.218972 6.220352 0.030166 220 O 1.411819 6.919517 1.336250 -0.473603 37.350471 0.59897347E+03 0.14802297E+05 8.951572 7.713565 0.116808 2.098060 0.995534 27.256860 72.788258 0.665351 0.372507 -1.127834 -0.032850 0.037350 0.064845 0.081725 0.003766 -0.022610 0.020282 -0.125903 0.173683 -0.095589 0.024118 0.071471 9.707902 7.977804 0.164009 0.277104 8.264570 3.914551 12.881332 0.028253 221 O 5.227800 7.954044 0.185030 -0.483724 38.291713 0.56319791E+03 0.13705623E+05 9.082225 7.424900 0.255748 2.137822 0.997616 27.175901 72.017315 0.685673 0.367072 -1.131978 -0.080867 0.007501 -0.021138 0.083920 -0.058860 -0.009698 -0.036381 0.086049 0.041738 -0.092641 0.025305 0.067336 10.263697 14.769131 -4.966807 0.685249 9.802588 -0.219522 6.219371 0.030149 222 O 4.658518 5.221262 1.336250 -0.471396 37.294461 0.59782146E+03 0.14766843E+05 8.943333 7.706880 0.120789 2.099454 0.995516 27.233490 72.710650 0.665538 0.372578 -1.127771 0.033739 -0.038079 0.066091 0.083404 0.003301 0.022596 -0.020717 -0.125740 0.176695 -0.095933 0.023415 0.072517 9.698571 7.969820 0.163737 -0.277056 8.257842 -3.910549 12.868052 0.028167 223 O 7.221882 2.192563 8.509985 -0.483203 38.294059 0.56323058E+03 0.13707295E+05 9.084979 7.427204 0.252493 2.136846 0.997589 27.170052 72.015747 0.685243 0.367279 -1.131763 -0.006348 -0.081659 0.021944 0.084794 0.058189 -0.035638 0.009355 -0.087954 0.042105 -0.092241 0.025050 0.067191 10.266915 9.805611 4.968259 -0.219274 14.774052 -0.685400 6.221080 0.030125 224 O -2.186134 1.623290 7.358765 -0.472986 37.333508 0.59863570E+03 0.14791847E+05 8.948716 7.711372 0.122455 2.099738 0.995456 27.250505 72.765849 0.665448 0.372505 -1.127836 0.037117 0.032865 -0.064934 0.081696 -0.003671 -0.019902 -0.022628 0.126570 0.175110 -0.096124 0.024567 0.071557 9.704456 8.262225 -0.164112 -3.913088 7.974923 0.277675 12.876220 0.028269 225 O -1.151612 -2.192694 8.509985 -0.483236 38.251402 0.56251149E+03 0.13684556E+05 9.075651 7.420294 0.258498 2.138679 0.997631 27.160279 71.961181 0.685906 0.367064 -1.132000 0.007491 0.081806 0.021564 0.084932 0.059311 0.036243 -0.009518 -0.086436 0.040859 -0.092840 0.024868 0.067971 10.255710 9.793990 4.961045 0.218942 14.758230 0.684617 6.214910 0.030167 226 O 8.256422 -1.623403 7.358765 -0.474119 37.392532 0.59988853E+03 0.14830915E+05 8.958273 7.719833 0.120013 2.098495 0.995580 27.277034 72.862436 0.665016 0.372543 -1.127780 -0.037099 -0.032429 -0.064644 0.081283 -0.003793 0.019747 0.022617 0.125884 0.173277 -0.095513 0.024571 0.070942 9.714573 8.269950 -0.165315 3.915960 7.984976 -0.278912 12.888793 0.028277 227 O 5.227690 1.883514 17.204999 -0.484106 38.300742 0.56340544E+03 0.13711973E+05 9.083301 7.426009 0.260192 2.138792 0.997544 27.181609 72.036477 0.685656 0.367047 -1.131995 -0.080615 0.006850 0.021418 0.083693 -0.058695 0.009549 0.036243 0.086676 0.042962 -0.092720 0.025528 0.067193 10.264644 14.768876 -4.967310 -0.684911 9.804721 0.218981 6.220333 0.030166 228 O 4.658427 -0.849250 16.053779 -0.473611 37.350598 0.59897653E+03 0.14802391E+05 8.951591 7.713584 0.116812 2.098060 0.995534 27.256926 72.788477 0.665350 0.372507 -1.127834 0.032853 -0.037348 -0.064850 0.081729 0.003767 -0.022609 0.020282 -0.125902 0.173681 -0.095588 0.024119 0.071469 9.707920 7.977834 0.164018 0.277112 8.264585 3.914550 12.881342 0.028253 229 O 0.842446 -1.883777 17.204999 -0.483719 38.291529 0.56319403E+03 0.13705504E+05 9.082196 7.424874 0.255753 2.137825 0.997616 27.175812 72.016993 0.685674 0.367072 -1.131978 0.080866 -0.007502 0.021130 0.083917 -0.058860 -0.009698 -0.036381 0.086050 0.041743 -0.092642 0.025306 0.067336 10.263667 14.769102 -4.966794 0.685258 9.802548 -0.219531 6.219353 0.030148 230 O 1.411728 0.849005 16.053779 -0.471404 37.294596 0.59782471E+03 0.14766943E+05 8.943353 7.706899 0.120793 2.099454 0.995516 27.233560 72.710882 0.665538 0.372578 -1.127771 -0.033742 0.038077 -0.066095 0.083408 0.003302 0.022595 -0.020717 -0.125739 0.176692 -0.095932 0.023416 0.072516 9.698591 7.969851 0.163746 -0.277063 8.257858 -3.910548 12.868063 0.028167 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.986251 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= 492 The rms potential error without charges in kcal/mol is= 9.23264 The rms potential error with partial charges in kcal/mol is= 0.13677 The RRMSE value at monopole order= 0.01481 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.15017 The RRMSE value at monopole order with cloud penetration is= 0.01626 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38355 The RRMSE value at dipole order= 0.04154 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37009 The RRMSE value at dipole order with cloud penetration= 0.04008 ****************************************************** 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.