153 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.899800 0.000000 0.000000 }, { -3.966732 18.560040 0.000000 }, { 3.966602 9.280069 16.073470 }] Fe 7.933201 4.640034 8.036735 0.260013 Fe -0.000065 13.920054 8.036735 0.259572 Fe 3.966534 9.280020 0.000000 0.257734 H 5.291437 7.538194 10.995861 0.134253 H -0.353153 24.567032 11.609867 0.113167 H -0.279363 22.401073 10.680821 0.122144 H 1.381847 21.827563 9.218135 0.085756 H 11.035445 9.083307 7.589893 0.126617 H 12.167101 11.057166 7.331110 0.094830 H 9.387303 13.003193 9.374048 0.096251 H 8.183058 11.057173 9.677836 0.130849 H 9.257955 15.033645 4.047300 0.134257 H 7.580078 16.330995 5.066358 0.114503 H 7.653865 16.609402 7.406655 0.122014 H 9.315089 15.629436 8.634668 0.085435 H 3.102216 11.311430 4.412168 0.127316 H 4.233889 10.100382 2.832145 0.094583 H 1.454079 10.896600 0.125373 0.094117 H 0.249817 12.132703 1.658782 0.130280 H 1.324811 5.268270 1.030309 0.134002 H 3.613533 14.782191 15.470715 0.113992 H 3.687292 16.669743 14.059464 0.123823 H 5.348494 18.223219 14.294137 0.085581 H 7.068842 7.445372 4.071410 0.127487 H 8.200526 6.682560 5.910215 0.094386 H 5.420755 3.940317 6.574049 0.095614 H 4.216483 4.650232 4.736852 0.131210 H 6.608233 20.301915 5.077609 0.134254 H 12.252823 3.273077 4.463603 0.113168 H 12.179033 5.439036 5.392649 0.122144 H 10.517823 6.012546 6.855335 0.085756 H 0.864225 18.756802 8.483577 0.126617 H -0.267431 16.782943 8.742360 0.094830 H 2.512367 14.836916 6.699422 0.096252 H 3.716612 16.782936 6.395634 0.130849 H 2.641715 12.806464 12.026170 0.134258 H 4.319592 11.509114 11.007112 0.114503 H 4.245805 11.230707 8.666815 0.122014 H 2.584581 12.210673 7.438802 0.085435 H 8.797454 16.528679 11.661302 0.127316 H 7.665781 17.739727 13.241325 0.094583 H 10.445591 16.943509 15.948097 0.094117 H 11.649853 15.707406 14.414688 0.130280 H 10.574859 22.571839 15.043161 0.134002 H 8.286137 13.057918 0.602755 0.113992 H 8.212378 11.170366 2.014006 0.123823 H 6.551176 9.616890 1.779333 0.085581 H 4.830828 20.394737 12.002060 0.127487 H 3.699144 21.157549 10.163255 0.094386 H 6.478915 23.899792 9.499421 0.095613 H 7.683187 23.189877 11.336618 0.131210 C 7.373898 7.095532 9.303324 0.209617 C 8.763782 8.572445 8.809387 0.234608 C 6.266035 6.253371 9.767687 0.163993 C 5.289062 6.655941 10.643691 -0.163485 C 0.335845 24.320646 11.004380 -0.046101 C 0.384641 23.041672 10.451131 -0.149323 C 1.378273 22.705918 9.583806 0.067938 C 9.483711 9.828588 8.666011 0.085077 C 10.677257 9.878142 7.965851 -0.175937 C 11.347207 11.058281 7.811706 0.062146 C 9.724071 12.195273 9.005322 0.064857 C 9.000572 11.037962 9.194829 -0.178666 C -0.559366 13.789198 5.276920 0.208859 C 0.830534 12.622975 4.244843 0.235049 C 10.232559 14.612430 5.774073 0.164655 C 9.255578 15.169785 4.987437 -0.162734 C 8.269081 15.929821 5.582477 -0.049032 C 8.317875 16.090184 6.966724 -0.148429 C 9.311516 15.506937 7.691155 0.068023 C 1.550473 11.870733 3.228678 0.086004 C 2.744029 11.239600 3.535842 -0.180406 C 3.413989 10.516034 2.590883 0.065038 C 1.790846 10.981236 1.009414 0.066955 C 1.067337 11.724012 1.916922 -0.176922 C 3.407266 6.955380 1.493225 0.210527 C 4.797172 6.644689 3.019241 0.233584 C 2.299391 6.974308 0.531710 0.163126 C 1.322424 6.014382 0.442342 -0.162732 C 4.302527 15.429751 15.560083 -0.046817 C 4.351305 16.548362 14.729085 -0.151533 C 5.344932 17.467363 14.871978 0.066585 C 5.517118 6.140788 4.178781 0.086078 C 6.710665 6.722368 4.571777 -0.177735 C 7.380632 6.265794 5.670881 0.063945 C 5.757512 4.663600 6.058734 0.064907 C 5.033997 5.078135 4.961719 -0.177452 C 4.525772 20.744577 6.770146 0.209617 C 3.135888 19.267664 7.264083 0.234608 C 5.633635 21.586738 6.305783 0.163993 C 6.610608 21.184168 5.429779 -0.163485 C 11.563825 3.519463 5.069090 -0.046102 C 11.515029 4.798437 5.622339 -0.149323 C 10.521397 5.134191 6.489664 0.067938 C 2.415959 18.011521 7.407459 0.085077 C 1.222413 17.961967 8.107619 -0.175937 C 0.552463 16.781828 8.261764 0.062146 C 2.175599 15.644836 7.068148 0.064857 C 2.899098 16.802147 6.878641 -0.178666 C 12.459036 14.050911 10.796550 0.208859 C 11.069136 15.217134 11.828627 0.235049 C 1.667111 13.227679 10.299397 0.164655 C 2.644092 12.670324 11.086033 -0.162734 C 3.630589 11.910288 10.490993 -0.049032 C 3.581795 11.749925 9.106746 -0.148429 C 2.588154 12.333172 8.382315 0.068023 C 10.349197 15.969376 12.844792 0.086004 C 9.155641 16.600509 12.537628 -0.180406 C 8.485681 17.324075 13.482587 0.065038 C 10.108824 16.858873 15.064056 0.066955 C 10.832333 16.116097 14.156548 -0.176922 C 8.492404 20.884729 14.580245 0.210527 C 7.102498 21.195420 13.054229 0.233584 C 9.600279 20.865801 15.541760 0.163126 C 10.577246 21.825727 15.631128 -0.162732 C 7.597143 12.410358 0.513387 -0.046817 C 7.548365 11.291747 1.344385 -0.151533 C 6.554738 10.372746 1.201492 0.066585 C 6.382552 21.699321 11.894689 0.086078 C 5.189005 21.117741 11.501693 -0.177736 C 4.519038 21.574315 10.402589 0.063945 C 6.142158 23.176509 10.014736 0.064907 C 6.865673 22.761974 11.111751 -0.177452 N 8.273524 6.513672 8.508009 -0.151187 N 9.192180 7.464687 8.169823 -0.289349 N 7.627356 8.388146 9.533657 -0.445760 N 2.361188 23.556988 9.216528 -0.177236 N 10.887868 12.240093 8.320110 -0.145560 N 0.340265 13.391366 6.178481 -0.151941 N 1.258932 12.622978 5.523969 -0.289408 N -0.305903 13.342361 4.042317 -0.445033 N 10.294442 14.763327 7.137746 -0.176907 N 2.954652 10.365415 1.313202 -0.146227 N 4.306884 7.935071 1.386980 -0.152986 N 5.225554 7.752443 2.379677 -0.286775 N 3.660742 6.109602 2.497496 -0.446864 N 6.327860 17.359903 15.792666 -0.175212 N 6.921310 5.234601 6.440157 -0.144947 N 3.626146 21.326437 7.565461 -0.151187 N 2.707490 20.375422 7.903647 -0.289349 N 4.272314 19.451963 6.539813 -0.445760 N 9.538482 4.283121 6.856942 -0.177235 N 1.011802 15.600016 7.753360 -0.145560 N 11.559405 14.448743 9.894989 -0.151941 N 10.640738 15.217131 10.549501 -0.289408 N 12.205573 14.497748 12.031153 -0.445033 N 1.605228 13.076782 8.935724 -0.176907 N 8.945018 17.474694 14.760268 -0.146227 N 7.592786 19.905038 14.686490 -0.152986 N 6.674116 20.087666 13.693793 -0.286775 N 8.238928 21.730507 13.575974 -0.446864 N 5.571810 10.480206 0.280804 -0.175212 N 4.978360 22.605508 9.633313 -0.144947 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 7.933201 4.640034 8.036735 0.260013 116.858743 0.16738597E+04 0.52783430E+05 20.818580 14.248392 0.505555 1.914471 0.994776 64.001809 184.935123 0.427055 0.454825 -1.087148 0.000000 -0.000000 -0.000000 0.000000 -0.017141 -0.026663 0.009224 0.023874 0.012254 -0.024552 -0.015879 0.040431 30.814468 23.898352 -8.039533 6.168984 36.091195 -0.954367 32.453857 0.000001 2 Fe -0.000065 13.920054 8.036735 0.259572 116.951259 0.16749488E+04 0.52819241E+05 20.819268 14.245794 0.511344 1.916315 0.994849 63.983745 184.804053 0.427477 0.454363 -1.087570 -0.000000 -0.000000 0.000000 0.000000 -0.013923 0.027127 -0.012468 0.019446 -0.001799 -0.023013 -0.016471 0.039484 30.823231 23.895193 9.369304 3.875117 34.206109 2.060114 34.368391 0.000005 3 Fe 3.966534 9.280020 0.000000 0.257734 117.019861 0.16756711E+04 0.52857713E+05 20.840768 14.258087 0.498487 1.912358 0.994851 64.060595 185.167898 0.426797 0.454951 -1.087013 0.000000 0.000000 0.000000 0.000000 0.032643 -0.002232 0.000874 0.001794 -0.052412 -0.024590 -0.016817 0.041407 30.856326 23.920864 -1.324440 -10.062473 32.581282 -1.105470 36.066833 0.000001 4 H 5.291437 7.538194 10.995861 0.134253 1.301661 0.97099416E+01 0.98827095E+02 1.899100 1.773295 -1.023372 2.406490 0.997575 3.352259 9.177960 0.495530 1.214442 -0.727192 -0.001821 0.033576 0.015951 0.037217 -0.002674 -0.011875 0.012202 -0.006596 -0.007106 -0.016810 -0.001605 0.018415 1.932644 1.622787 -0.043453 -0.112503 2.525493 0.334502 1.649651 0.000003 5 H -0.353153 24.567032 11.609867 0.113167 1.221373 0.84536556E+01 0.82099294E+02 1.737923 1.589199 -0.725414 2.532959 0.999794 3.134723 8.054580 0.562948 1.120323 -0.751154 -0.030204 0.011109 0.026345 0.041590 0.003161 -0.014566 0.009391 -0.005656 -0.021024 -0.021428 0.007425 0.014003 1.817102 2.116837 -0.142195 -0.606617 1.484690 0.118187 1.849778 0.000002 6 H -0.279363 22.401073 10.680821 0.122144 1.206554 0.84887521E+01 0.83105781E+02 1.767531 1.625696 -0.805712 2.498405 0.999457 3.213867 8.483142 0.535862 1.167524 -0.738253 -0.027479 -0.026177 0.010305 0.039326 0.007515 -0.013934 0.008646 -0.011934 -0.031957 -0.024123 0.008956 0.015167 1.861287 2.150581 0.548782 -0.340184 1.895560 -0.225141 1.537721 0.000001 7 H 1.381847 21.827563 9.218135 0.085756 1.422139 0.10497879E+02 0.10961551E+03 2.010630 1.829969 -1.438232 2.161438 0.995059 3.967478 11.222805 0.490364 1.196237 -0.725519 -0.006449 -0.036135 -0.011196 0.038375 0.019852 -0.007205 -0.008040 0.010725 -0.021562 -0.017497 -0.009921 0.027418 2.103420 1.734279 -0.125183 -0.116512 2.741638 0.476568 1.834343 0.000002 8 H 11.035445 9.083307 7.589893 0.126617 1.208755 0.88650775E+01 0.87903896E+02 1.764336 1.656922 -1.187266 2.316726 0.996441 3.374661 9.020580 0.531897 1.161323 -0.737828 0.016067 -0.030194 -0.016147 0.037822 -0.009246 -0.015264 0.006815 0.007972 -0.011675 -0.015015 -0.007428 0.022444 1.822501 1.589945 -0.058503 -0.134806 2.401256 0.262527 1.476300 0.000001 9 H 12.167101 11.057166 7.331110 0.094830 1.362020 0.10281404E+02 0.10701183E+03 1.988193 1.839174 -1.355730 2.222372 0.993176 3.814869 10.844682 0.476982 1.233743 -0.718498 0.037581 -0.005495 -0.025338 0.045657 -0.006211 -0.008425 0.010520 -0.009103 -0.036239 -0.018024 -0.001320 0.019343 2.092005 2.579497 0.346569 -0.546178 1.823597 -0.133988 1.872922 0.000002 10 H 9.387303 13.003193 9.374048 0.096251 1.373142 0.10285084E+02 0.10690973E+03 1.998102 1.840049 -1.285117 2.262441 0.993442 3.722690 10.527383 0.477325 1.234474 -0.719400 -0.018842 0.037168 0.021857 0.047056 -0.003374 -0.015910 0.002979 0.005381 -0.022067 -0.017842 -0.000158 0.018001 2.132190 1.708693 -0.102206 -0.102662 2.964638 0.457374 1.723238 0.000002 11 H 8.183058 11.057173 9.677836 0.130849 1.305315 0.98671453E+01 0.10105010E+03 1.909964 1.791889 -1.128326 2.351493 0.996551 3.453115 9.550802 0.490116 1.220287 -0.724745 -0.031931 0.000529 0.020032 0.037698 -0.007053 -0.011525 0.010077 -0.001766 -0.020029 -0.015786 -0.003571 0.019357 1.948822 2.363078 0.105438 -0.438562 1.811314 0.024566 1.672073 0.000003 12 H 9.257955 15.033645 4.047300 0.134257 1.305285 0.97434627E+01 0.99272964E+02 1.904523 1.777848 -1.033254 2.402606 0.997464 3.355278 9.196887 0.494176 1.216486 -0.726745 -0.002038 -0.002963 -0.037218 0.037391 -0.008984 0.008210 -0.003196 0.009193 0.039306 -0.016736 -0.001540 0.018275 1.938330 1.626830 -0.076000 0.094488 1.582755 0.213025 2.605406 0.000003 13 H 7.580078 16.330995 5.066358 0.114503 1.217110 0.84196782E+01 0.81692105E+02 1.734188 1.586234 -0.721813 2.535214 0.999803 3.129873 8.039952 0.563315 1.120651 -0.751052 -0.029823 0.017336 -0.022568 0.041222 -0.014138 0.004572 0.001175 0.012481 0.033101 -0.021349 0.007421 0.013928 1.812936 2.111458 -0.452432 0.424670 1.652650 -0.216238 1.674700 0.000003 14 H 7.653865 16.609402 7.406655 0.122014 1.205542 0.84791767E+01 0.82973746E+02 1.764882 1.623459 -0.799007 2.500976 0.999507 3.213787 8.476011 0.536981 1.165629 -0.738686 -0.027402 0.022342 0.017431 0.039419 -0.015972 0.000547 0.005167 0.012589 0.040511 -0.024474 0.009196 0.015278 1.858349 2.146879 -0.567530 -0.304441 1.819286 0.266874 1.608883 0.000001 15 H 9.315089 15.629436 8.634668 0.085435 1.420762 0.10483970E+02 0.10939777E+03 2.006308 1.826433 -1.417853 2.169333 0.995202 3.964930 11.199765 0.491938 1.193200 -0.726221 -0.006252 0.008277 0.037131 0.038553 -0.016198 -0.013664 0.006487 0.007943 -0.029537 -0.017394 -0.010084 0.027478 2.098686 1.730815 -0.038130 0.166046 1.645389 0.153996 2.919853 0.000002 16 H 3.102216 11.311430 4.412168 0.127316 1.203730 0.88224843E+01 0.87385872E+02 1.760382 1.653713 -1.181199 2.320029 0.996471 3.368553 9.002554 0.531980 1.162414 -0.737574 0.016372 0.000962 0.034293 0.038013 -0.008542 0.015307 -0.002405 0.015139 0.009635 -0.014870 -0.007134 0.022004 1.818190 1.586891 -0.087335 0.117213 1.477514 0.268170 2.390166 0.000002 17 H 4.233889 10.100382 2.832145 0.094583 1.369940 0.10351619E+02 0.10792675E+03 1.995688 1.845223 -1.429089 2.189220 0.992793 3.824783 10.882352 0.476282 1.233448 -0.718537 0.037532 -0.019065 0.017184 0.045469 -0.004296 0.009733 0.004809 0.017056 0.042538 -0.018288 -0.001295 0.019583 2.100454 2.591583 -0.650876 -0.027182 1.984234 0.045924 1.725545 0.000002 18 H 1.454079 10.896600 0.125373 0.094117 1.376399 0.10310391E+02 0.10717522E+03 1.995792 1.838078 -1.267245 2.268327 0.993763 3.727267 10.520092 0.479515 1.228809 -0.720654 -0.018936 0.000123 -0.043836 0.047751 -0.012096 0.010925 0.002053 0.014486 0.005068 -0.017919 -0.000188 0.018107 2.129527 1.706782 -0.037652 0.139781 1.635690 0.308333 3.046110 0.000003 19 H 0.249817 12.132703 1.658782 0.130280 1.310272 0.99134845E+01 0.10164945E+03 1.915278 1.796454 -1.127122 2.351415 0.996587 3.459469 9.576038 0.489317 1.220780 -0.724631 -0.031742 0.017255 -0.010610 0.037655 -0.006609 0.011785 -0.000262 0.015358 0.030616 -0.015967 -0.003352 0.019319 1.954393 2.370668 -0.434508 0.128680 1.689885 0.048167 1.802626 0.000003 20 H 1.324811 5.268270 1.030309 0.134002 1.305287 0.97422715E+01 0.99228930E+02 1.901441 1.775288 -1.022019 2.406337 0.997569 3.357742 9.193424 0.495700 1.213134 -0.727458 -0.001678 -0.030670 0.021118 0.037275 0.011676 0.003549 -0.009095 -0.012070 -0.023228 -0.016791 -0.001683 0.018474 1.935053 1.624485 0.119382 0.018646 2.161215 -0.547723 2.019458 0.000003 21 H 3.613533 14.782191 15.470715 0.113992 1.222644 0.84654418E+01 0.82273750E+02 1.742790 1.593203 -0.728583 2.533078 0.999790 3.132108 8.060826 0.560494 1.124408 -0.750184 -0.029980 -0.028178 -0.003625 0.041303 0.010820 0.010038 -0.010698 -0.003804 -0.015048 -0.021454 0.007636 0.013818 1.822447 2.123688 0.599299 0.181064 1.866366 0.099516 1.477288 0.000003 22 H 3.687292 16.669743 14.059464 0.123823 1.203028 0.84603823E+01 0.82775628E+02 1.765698 1.624227 -0.806969 2.498611 0.999471 3.208620 8.472255 0.535376 1.169324 -0.737818 -0.026939 0.003996 -0.027140 0.038448 0.008394 0.013563 -0.013849 -0.002930 -0.005111 -0.024253 0.009067 0.015187 1.859242 2.147992 0.020226 0.644006 1.431061 -0.042311 1.998672 0.000002 23 H 5.348494 18.223219 14.294137 0.085581 1.418260 0.10463916E+02 0.10914821E+03 2.005030 1.825571 -1.421617 2.168219 0.995083 3.962241 11.194108 0.491642 1.194357 -0.725965 -0.006338 0.028009 -0.025804 0.038607 -0.003818 0.020836 0.001785 0.021692 0.011318 -0.017685 -0.009748 0.027434 2.097205 1.730283 0.162763 -0.049946 2.465611 -0.627572 2.095721 0.000002 24 H 7.068842 7.445372 4.071410 0.127487 1.204077 0.88237163E+01 0.87386851E+02 1.759300 1.652686 -1.179924 2.319969 0.996589 3.368359 8.996656 0.532784 1.160809 -0.737949 0.016132 0.028999 -0.017731 0.037624 0.017711 -0.000365 -0.004251 0.003593 -0.024726 -0.014987 -0.007258 0.022245 1.817007 1.585841 0.145277 0.016718 1.928729 -0.528902 1.936449 0.000002 25 H 8.200526 6.682560 5.910215 0.094386 1.365946 0.10313600E+02 0.10740149E+03 1.989393 1.839967 -1.415334 2.194574 0.992936 3.818944 10.849323 0.477821 1.230952 -0.719102 0.037695 0.024653 0.007775 0.045707 0.010610 -0.001330 -0.015037 -0.001113 -0.011924 -0.017977 -0.001511 0.019488 2.093432 2.581984 0.300401 0.574072 1.745400 0.088625 1.952913 0.000002 26 H 5.420755 3.940317 6.574049 0.095614 1.370036 0.10255712E+02 0.10649534E+03 1.992341 1.835342 -1.277193 2.265381 0.993617 3.718663 10.500016 0.478897 1.231685 -0.720029 -0.018944 -0.037624 0.021550 0.047317 0.015493 0.005003 -0.005193 0.008988 -0.011620 -0.017862 -0.000244 0.018106 2.125569 1.704248 0.139309 -0.036979 2.421475 -0.762357 2.250984 0.000002 27 H 4.216483 4.650232 4.736852 0.131210 1.306863 0.98829406E+01 0.10128717E+03 1.914843 1.795975 -1.138438 2.348018 0.996454 3.453296 9.565595 0.488306 1.223899 -0.723961 -0.031663 -0.017437 -0.009734 0.037434 0.013569 -0.000497 -0.009801 -0.002500 -0.021717 -0.015751 -0.003752 0.019503 1.953994 2.370305 0.328723 0.312000 1.732324 -0.072796 1.759352 0.000002 28 H 6.608233 20.301915 5.077609 0.134254 1.301659 0.97099260E+01 0.98826889E+02 1.899098 1.773293 -1.023372 2.406490 0.997575 3.352257 9.177950 0.495531 1.214441 -0.727192 0.001821 -0.033576 -0.015951 0.037217 -0.002674 -0.011875 0.012202 -0.006595 -0.007106 -0.016810 -0.001605 0.018415 1.932641 1.622785 -0.043453 -0.112503 2.525489 0.334501 1.649649 0.000003 29 H 12.252823 3.273077 4.463603 0.113168 1.221368 0.84536146E+01 0.82098775E+02 1.737916 1.589193 -0.725413 2.532959 0.999794 3.134719 8.054557 0.562950 1.120320 -0.751154 0.030204 -0.011109 -0.026345 0.041590 0.003161 -0.014566 0.009391 -0.005656 -0.021024 -0.021428 0.007425 0.014003 1.817094 2.116827 -0.142194 -0.606613 1.484685 0.118186 1.849770 0.000002 30 H 12.179033 5.439036 5.392649 0.122144 1.206553 0.84887495E+01 0.83105745E+02 1.767530 1.625695 -0.805712 2.498405 0.999457 3.213867 8.483140 0.535862 1.167524 -0.738253 0.027479 0.026177 -0.010305 0.039326 0.007515 -0.013934 0.008646 -0.011934 -0.031957 -0.024123 0.008956 0.015167 1.861287 2.150580 0.548782 -0.340184 1.895559 -0.225141 1.537720 0.000001 31 H 10.517823 6.012546 6.855335 0.085756 1.422138 0.10497874E+02 0.10961545E+03 2.010630 1.829969 -1.438232 2.161438 0.995059 3.967477 11.222804 0.490364 1.196238 -0.725519 0.006449 0.036135 0.011196 0.038375 0.019852 -0.007205 -0.008040 0.010725 -0.021562 -0.017497 -0.009921 0.027418 2.103420 1.734279 -0.125183 -0.116512 2.741638 0.476568 1.834343 0.000002 32 H 0.864225 18.756802 8.483577 0.126617 1.208755 0.88650726E+01 0.87903831E+02 1.764335 1.656922 -1.187266 2.316726 0.996441 3.374660 9.020575 0.531897 1.161323 -0.737828 -0.016067 0.030194 0.016147 0.037822 -0.009246 -0.015264 0.006815 0.007972 -0.011675 -0.015015 -0.007428 0.022444 1.822500 1.589944 -0.058503 -0.134806 2.401255 0.262527 1.476300 0.000001 33 H -0.267431 16.782943 8.742360 0.094830 1.362020 0.10281404E+02 0.10701183E+03 1.988193 1.839174 -1.355730 2.222372 0.993176 3.814869 10.844681 0.476982 1.233742 -0.718499 -0.037581 0.005495 0.025338 0.045657 -0.006211 -0.008425 0.010520 -0.009103 -0.036239 -0.018024 -0.001320 0.019344 2.092005 2.579496 0.346568 -0.546177 1.823597 -0.133988 1.872922 0.000002 34 H 2.512367 14.836916 6.699422 0.096252 1.373143 0.10285089E+02 0.10690979E+03 1.998101 1.840048 -1.285117 2.262441 0.993442 3.722691 10.527383 0.477326 1.234473 -0.719400 0.018842 -0.037168 -0.021857 0.047056 -0.003374 -0.015910 0.002979 0.005381 -0.022067 -0.017842 -0.000158 0.018001 2.132189 1.708692 -0.102206 -0.102662 2.964637 0.457374 1.723237 0.000002 35 H 3.716612 16.782936 6.395634 0.130849 1.305315 0.98671469E+01 0.10105012E+03 1.909964 1.791889 -1.128326 2.351493 0.996551 3.453115 9.550802 0.490116 1.220287 -0.724745 0.031931 -0.000529 -0.020032 0.037698 -0.007053 -0.011525 0.010077 -0.001766 -0.020029 -0.015786 -0.003571 0.019357 1.948822 2.363078 0.105438 -0.438562 1.811314 0.024566 1.672073 0.000003 36 H 2.641715 12.806464 12.026170 0.134258 1.305284 0.97434469E+01 0.99272761E+02 1.904521 1.777846 -1.033253 2.402606 0.997464 3.355276 9.196879 0.494176 1.216485 -0.726745 0.002038 0.002963 0.037218 0.037391 -0.008984 0.008210 -0.003196 0.009193 0.039306 -0.016736 -0.001540 0.018275 1.938328 1.626828 -0.076000 0.094488 1.582754 0.213024 2.605403 0.000003 37 H 4.319592 11.509114 11.007112 0.114503 1.217110 0.84196742E+01 0.81692060E+02 1.734188 1.586234 -0.721813 2.535214 0.999803 3.129872 8.039950 0.563315 1.120651 -0.751052 0.029823 -0.017336 0.022568 0.041222 -0.014138 0.004572 0.001175 0.012481 0.033101 -0.021349 0.007421 0.013928 1.812936 2.111458 -0.452432 0.424670 1.652650 -0.216238 1.674700 0.000003 38 H 4.245805 11.230707 8.666815 0.122014 1.205542 0.84791754E+01 0.82973731E+02 1.764882 1.623459 -0.799006 2.500976 0.999507 3.213787 8.476011 0.536981 1.165629 -0.738686 0.027402 -0.022342 -0.017431 0.039419 -0.015972 0.000547 0.005167 0.012589 0.040511 -0.024474 0.009196 0.015278 1.858349 2.146879 -0.567530 -0.304441 1.819286 0.266873 1.608883 0.000001 39 H 2.584581 12.210673 7.438802 0.085435 1.420762 0.10483972E+02 0.10939779E+03 2.006308 1.826434 -1.417853 2.169333 0.995202 3.964930 11.199765 0.491938 1.193200 -0.726221 0.006252 -0.008277 -0.037131 0.038553 -0.016198 -0.013664 0.006487 0.007943 -0.029537 -0.017394 -0.010084 0.027478 2.098686 1.730815 -0.038130 0.166046 1.645389 0.153996 2.919853 0.000002 40 H 8.797454 16.528679 11.661302 0.127316 1.203730 0.88224834E+01 0.87385865E+02 1.760382 1.653713 -1.181198 2.320030 0.996471 3.368553 9.002555 0.531979 1.162414 -0.737574 -0.016372 -0.000962 -0.034293 0.038013 -0.008542 0.015307 -0.002405 0.015139 0.009635 -0.014870 -0.007134 0.022004 1.818190 1.586891 -0.087335 0.117213 1.477514 0.268170 2.390166 0.000002 41 H 7.665781 17.739727 13.241325 0.094583 1.369939 0.10351614E+02 0.10792669E+03 1.995688 1.845224 -1.429089 2.189220 0.992793 3.824782 10.882352 0.476282 1.233449 -0.718537 -0.037532 0.019065 -0.017184 0.045469 -0.004296 0.009733 0.004809 0.017056 0.042538 -0.018288 -0.001295 0.019583 2.100454 2.591584 -0.650876 -0.027182 1.984235 0.045924 1.725545 0.000002 42 H 10.445591 16.943509 15.948097 0.094117 1.376399 0.10310390E+02 0.10717522E+03 1.995792 1.838079 -1.267245 2.268327 0.993763 3.727267 10.520093 0.479515 1.228809 -0.720654 0.018936 -0.000123 0.043836 0.047751 -0.012096 0.010925 0.002053 0.014486 0.005068 -0.017919 -0.000188 0.018107 2.129528 1.706783 -0.037652 0.139781 1.635690 0.308334 3.046110 0.000003 43 H 11.649853 15.707406 14.414688 0.130280 1.310273 0.99134938E+01 0.10164956E+03 1.915278 1.796455 -1.127122 2.351415 0.996587 3.459471 9.576043 0.489317 1.220779 -0.724631 0.031742 -0.017255 0.010610 0.037655 -0.006609 0.011785 -0.000262 0.015358 0.030616 -0.015967 -0.003352 0.019319 1.954393 2.370669 -0.434508 0.128680 1.689885 0.048167 1.802626 0.000003 44 H 10.574859 22.571839 15.043161 0.134002 1.305288 0.97422774E+01 0.99229013E+02 1.901443 1.775289 -1.022019 2.406337 0.997569 3.357743 9.193430 0.495700 1.213135 -0.727458 0.001678 0.030670 -0.021118 0.037275 0.011676 0.003549 -0.009095 -0.012070 -0.023227 -0.016791 -0.001683 0.018474 1.935054 1.624486 0.119382 0.018646 2.161216 -0.547724 2.019460 0.000003 45 H 8.286137 13.057918 0.602755 0.113992 1.222645 0.84654480E+01 0.82273828E+02 1.742791 1.593204 -0.728583 2.533078 0.999790 3.132109 8.060830 0.560493 1.124408 -0.750184 0.029980 0.028178 0.003625 0.041303 0.010820 0.010038 -0.010698 -0.003804 -0.015048 -0.021454 0.007636 0.013818 1.822448 2.123689 0.599299 0.181064 1.866367 0.099516 1.477288 0.000003 46 H 8.212378 11.170366 2.014006 0.123823 1.203028 0.84603816E+01 0.82775618E+02 1.765698 1.624227 -0.806969 2.498611 0.999471 3.208620 8.472254 0.535376 1.169324 -0.737819 0.026939 -0.003996 0.027140 0.038448 0.008394 0.013563 -0.013849 -0.002930 -0.005111 -0.024253 0.009067 0.015187 1.859241 2.147992 0.020226 0.644006 1.431061 -0.042311 1.998672 0.000002 47 H 6.551176 9.616890 1.779333 0.085581 1.418259 0.10463911E+02 0.10914815E+03 2.005030 1.825571 -1.421616 2.168219 0.995083 3.962240 11.194106 0.491642 1.194358 -0.725965 0.006338 -0.028009 0.025804 0.038607 -0.003818 0.020836 0.001785 0.021692 0.011318 -0.017685 -0.009748 0.027434 2.097205 1.730283 0.162763 -0.049946 2.465611 -0.627572 2.095721 0.000002 48 H 4.830828 20.394737 12.002060 0.127487 1.204077 0.88237101E+01 0.87386770E+02 1.759299 1.652686 -1.179924 2.319969 0.996589 3.368358 8.996651 0.532784 1.160808 -0.737949 -0.016132 -0.028999 0.017731 0.037624 0.017711 -0.000365 -0.004251 0.003593 -0.024727 -0.014987 -0.007258 0.022245 1.817005 1.585840 0.145277 0.016718 1.928728 -0.528902 1.936448 0.000002 49 H 3.699144 21.157549 10.163255 0.094386 1.365946 0.10313601E+02 0.10740149E+03 1.989393 1.839966 -1.415334 2.194574 0.992936 3.818944 10.849319 0.477821 1.230951 -0.719102 -0.037695 -0.024653 -0.007775 0.045707 0.010610 -0.001330 -0.015037 -0.001113 -0.011924 -0.017977 -0.001511 0.019488 2.093431 2.581983 0.300401 0.574071 1.745400 0.088625 1.952912 0.000002 50 H 6.478915 23.899792 9.499421 0.095613 1.370035 0.10255706E+02 0.10649526E+03 1.992341 1.835342 -1.277192 2.265381 0.993617 3.718662 10.500014 0.478896 1.231686 -0.720029 0.018944 0.037624 -0.021550 0.047317 0.015493 0.005003 -0.005193 0.008988 -0.011620 -0.017862 -0.000244 0.018106 2.125569 1.704248 0.139309 -0.036979 2.421475 -0.762357 2.250984 0.000002 51 H 7.683187 23.189877 11.336618 0.131210 1.306864 0.98829545E+01 0.10128736E+03 1.914845 1.795977 -1.138438 2.348018 0.996454 3.453298 9.565607 0.488306 1.223900 -0.723961 0.031663 0.017437 0.009734 0.037434 0.013569 -0.000497 -0.009801 -0.002500 -0.021717 -0.015752 -0.003752 0.019503 1.953996 2.370309 0.328724 0.312001 1.732326 -0.072796 1.759354 0.000002 52 C 7.373898 7.095532 9.303324 0.209617 36.406047 0.35703431E+03 0.80495498E+04 9.989776 6.510129 -0.179326 1.960084 0.999586 26.141139 75.382571 0.610301 0.445144 -1.038937 0.025092 0.035545 -0.004623 0.043755 -0.005136 0.014045 -0.013887 0.043492 0.074539 -0.037361 0.001202 0.036159 14.211872 15.390803 8.712014 -4.281088 19.562759 -2.264346 7.682053 0.000003 53 C 8.763782 8.572445 8.809387 0.234608 45.826609 0.36191276E+03 0.81684418E+04 11.667742 6.524748 -0.303896 1.915541 0.999520 26.060149 74.626729 0.615199 0.441118 -1.043699 -0.029306 -0.016972 0.017072 0.037925 0.007627 0.027071 -0.014976 -0.007700 0.008151 -0.035154 0.007145 0.028009 19.877013 15.923754 14.448437 -2.252390 36.214476 -1.464492 7.492808 0.000003 54 C 6.266035 6.253371 9.767687 0.163993 35.669785 0.38209895E+03 0.87106145E+04 9.684813 6.689525 -0.073001 2.001729 0.999477 25.855018 73.544569 0.611768 0.439184 -1.048595 -0.018907 -0.047351 -0.004778 0.051210 -0.003180 0.023641 -0.004942 -0.022395 0.008658 -0.029763 0.007091 0.022672 12.357559 15.230064 3.912652 -5.882753 12.818095 -0.496797 9.024519 -0.000000 55 C 5.289062 6.655941 10.643691 -0.163485 33.868513 0.42463556E+03 0.99439095E+04 9.106103 6.892405 0.121623 2.014787 0.999551 29.488159 85.146322 0.623460 0.419524 -1.060163 -0.008130 -0.011868 0.004176 0.014979 -0.004402 0.004732 0.015266 -0.028096 -0.001670 -0.018562 -0.005347 0.023909 10.447955 12.565687 1.832752 -4.877288 10.510601 0.306897 8.267577 -0.000010 56 C 0.335845 24.320646 11.004380 -0.046101 29.571623 0.38530968E+03 0.87626544E+04 8.237627 6.498030 0.224217 2.054056 0.999806 27.800713 77.830505 0.655384 0.410946 -1.070974 0.018131 -0.006371 -0.015179 0.024490 -0.001612 -0.019827 0.010901 0.005258 -0.010407 -0.022493 -0.001044 0.023536 9.205016 10.611524 1.620515 -3.889938 9.629785 0.407857 7.373738 -0.000004 57 C 0.384641 23.041672 10.451131 -0.149323 31.975692 0.41726281E+03 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0.399643 -1.092001 -0.045370 0.030495 -0.073635 0.091709 0.019545 -0.014544 0.006061 -0.014865 -0.057184 -0.031213 0.000530 0.030683 12.276308 11.689067 -0.182898 5.239499 10.532609 -4.894246 14.607249 -0.000002 139 N 3.626146 21.326437 7.565461 -0.151187 40.845281 0.51313471E+03 0.12413364E+05 10.088971 7.353677 -0.190566 1.953622 0.998839 28.159534 78.736809 0.640677 0.395193 -1.092184 -0.048718 -0.096911 0.005443 0.108603 0.012043 0.000962 -0.016134 0.035133 0.019319 -0.031129 0.011183 0.019946 13.659334 10.405674 3.265671 -1.501477 22.162060 1.293768 8.410267 -0.000003 140 N 2.707490 20.375422 7.903647 -0.289349 41.405863 0.53571173E+03 0.12970742E+05 9.888690 7.337878 0.663202 2.203535 0.999721 28.947806 78.399258 0.671168 0.376913 -1.116187 0.201316 0.025434 -0.130001 0.240988 0.070841 0.079320 -0.013688 -0.196664 -0.134358 -0.156081 0.011708 0.144373 13.214735 9.785157 4.662984 -1.069269 22.577138 1.395617 7.281909 -0.000006 141 N 4.272314 19.451963 6.539813 -0.445760 44.991263 0.60410091E+03 0.15133291E+05 10.471058 7.814556 0.299479 2.052263 0.999865 31.687966 88.447985 0.644988 0.379080 -1.110118 -0.110384 0.134987 0.112353 0.207435 0.133238 0.062341 -0.111184 0.018469 -0.071157 -0.206697 0.053701 0.152996 13.620879 12.863340 6.968700 -2.599291 20.753382 -0.888817 7.245915 -0.000006 142 N 9.538482 4.283121 6.856942 -0.177235 39.353185 0.53525810E+03 0.13092200E+05 9.868215 7.624051 -0.287657 1.935048 0.998646 28.072632 79.051759 0.614918 0.407230 -1.083502 0.059285 -0.011504 -0.051014 0.079053 0.018155 0.013092 -0.001393 -0.038243 -0.048330 -0.030025 -0.004663 0.034688 11.880590 12.509395 2.805222 -3.271104 14.543999 0.303031 8.588377 -0.000002 143 N 1.011802 15.600016 7.753360 -0.145560 37.006941 0.50911189E+03 0.12260333E+05 9.451386 7.367324 -0.051145 2.008428 0.999401 27.407058 75.821016 0.636179 0.399795 -1.091825 0.044793 0.079336 -0.010483 0.091708 -0.021511 -0.010244 0.012610 0.016798 0.040529 -0.030402 -0.000320 0.030722 12.288331 11.698583 4.634741 -2.463455 17.847538 0.684082 7.318872 -0.000002 144 N 11.559405 14.448743 9.894989 -0.151941 40.898675 0.51382162E+03 0.12435337E+05 10.100483 7.360495 -0.199641 1.950537 0.998826 28.184851 78.849395 0.640071 0.395397 -1.091938 -0.048506 0.052656 0.080961 0.108075 -0.004268 -0.010805 -0.003501 0.001609 -0.081889 -0.030380 0.011383 0.018997 13.678057 10.417573 -2.936809 -2.082435 10.741930 5.317890 19.874666 -0.000003 145 N 10.640738 15.217131 10.549501 -0.289408 41.443084 0.53618300E+03 0.12985836E+05 9.897047 7.342818 0.657196 2.201601 0.999724 28.956967 78.451570 0.670665 0.377089 -1.115986 0.201849 -0.125414 0.041568 0.241245 0.033009 -0.101686 0.077863 -0.082454 0.202249 -0.155739 0.011463 0.144275 13.228880 9.795082 -3.262310 -3.511097 9.907951 5.934683 19.983606 -0.000006 146 N 12.205573 14.497748 12.031153 -0.445033 44.943898 0.60339526E+03 0.15110661E+05 10.462180 7.808768 0.303597 2.053545 0.999880 31.673721 88.383485 0.645402 0.378961 -1.110244 -0.110534 0.029462 -0.173845 0.208105 -0.012523 -0.146422 0.067229 -0.057562 -0.299315 -0.206345 0.053407 0.152938 13.607797 12.851209 -5.728636 -4.729028 11.380922 6.285921 16.591259 -0.000004 147 N 1.605228 13.076782 8.935724 -0.176907 39.325253 0.53482794E+03 0.13078926E+05 9.863587 7.621094 -0.291440 1.934169 0.998607 28.059346 79.003604 0.615030 0.407241 -1.083505 0.058727 -0.038283 0.033990 0.077909 0.001880 -0.022349 0.019712 -0.006842 0.045317 -0.029956 -0.005056 0.035012 11.874629 12.503241 -4.232371 -0.792667 9.809800 2.425308 13.310846 -0.000002 148 N 8.945018 17.474694 14.760268 -0.146227 37.052403 0.50986420E+03 0.12283558E+05 9.461541 7.374493 -0.056768 2.006555 0.999405 27.423558 75.894040 0.635617 0.399983 -1.091646 0.045221 -0.048042 -0.062528 0.090900 0.002179 0.023389 -0.018618 0.007521 0.009386 -0.030220 -0.000220 0.030440 12.304153 11.712698 -4.457228 -2.789306 9.370197 4.225440 15.829565 -0.000002 149 N 7.592786 19.905038 14.686490 -0.152986 40.984877 0.51500712E+03 0.12472726E+05 10.119342 7.372394 -0.200136 1.949794 0.998793 28.219207 79.004382 0.639032 0.395763 -1.091553 -0.047952 0.043464 -0.085407 0.107158 -0.006809 0.009187 0.019224 0.027972 -0.000646 -0.030134 0.011201 0.018933 13.706239 10.433704 -0.335826 3.590432 13.015447 -6.632480 17.669565 -0.000002 150 N 6.674116 20.087666 13.693793 -0.286775 41.247181 0.53337945E+03 0.12899329E+05 9.861659 7.320153 0.644907 2.199729 0.999740 28.889793 78.179752 0.672264 0.376734 -1.116395 0.202350 0.099547 0.088181 0.242139 -0.104692 0.022396 -0.065263 -0.060417 0.273814 -0.156593 0.011284 0.145309 13.174543 9.756832 -1.400306 4.555689 12.279273 -7.295145 17.487524 -0.000006 151 N 8.238928 21.730507 13.575974 -0.446864 45.034314 0.60476149E+03 0.15154107E+05 10.477358 7.818576 0.297101 2.051534 0.999868 31.705974 88.513152 0.644848 0.379055 -1.110127 -0.109859 -0.164378 0.060396 0.206729 -0.121292 0.084181 0.044554 0.134876 0.274695 -0.207197 0.054391 0.152806 13.629904 12.869064 -1.234869 7.338502 9.861180 -5.411169 18.159468 -0.000005 152 N 5.571810 10.480206 0.280804 -0.175212 39.272882 0.53393368E+03 0.13051863E+05 9.856009 7.615142 -0.289163 1.935081 0.998628 28.037774 78.932439 0.615207 0.407286 -1.083453 0.059317 0.049337 0.016510 0.078900 -0.020312 0.010104 -0.018719 -0.004450 0.052440 -0.029840 -0.005848 0.035689 11.865431 12.496308 1.429921 4.060372 10.325158 -2.723611 12.774825 -0.000002 153 N 4.978360 22.605508 9.633313 -0.144947 36.973139 0.50864689E+03 0.12245529E+05 9.443756 7.362556 -0.051074 2.008713 0.999408 27.391205 75.749692 0.636609 0.399643 -1.092001 0.045370 -0.030495 0.073635 0.091709 0.019545 -0.014544 0.006061 -0.014865 -0.057184 -0.031213 0.000530 0.030683 12.276309 11.689069 -0.182897 5.239501 10.532607 -4.894244 14.607250 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000278 The total net atomic charge of the unit cell is 0.000005 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= 372006 The rms potential error without charges in kcal/mol is= 3.90633 The rms potential error with partial charges in kcal/mol is= 1.02076 The RRMSE value at monopole order= 0.26131 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.01242 The RRMSE value at monopole order with cloud penetration is= 0.25917 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44896 The RRMSE value at dipole order= 0.11493 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43090 The RRMSE value at dipole order with cloud penetration= 0.11031 ****************************************************** 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.