172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.758500 0.000000 0.000000 }, { 5.379250 14.109026 0.000000 }, { 5.379254 5.099044 16.552935 }] Ni 8.068877 2.549522 8.276468 0.483880 Ni 2.689625 7.054513 0.000000 0.487534 Ni 2.689627 2.549522 8.276468 0.816164 Ni 8.068875 7.054513 0.000000 0.814804 H 11.087711 8.440106 5.546889 0.323644 H 15.434146 13.581554 6.023613 0.113786 H 8.257150 15.095557 3.610195 0.099413 H 7.466400 12.986322 3.239409 0.103339 H 9.867698 15.077724 6.442402 0.099809 H 10.436822 12.941519 5.887879 0.129622 H 7.964520 11.637843 8.718431 0.134699 H 7.412609 13.809138 9.167015 0.108174 H 8.639078 7.455948 9.112391 0.134749 H 8.144187 5.275118 9.562631 0.102349 H 9.600887 4.136219 6.149415 0.105216 H 10.220576 6.287286 5.634619 0.132904 H 5.708461 1.163929 2.729579 0.324040 H 4.675645 10.131507 2.252854 0.114098 H 8.257150 8.617504 4.666272 0.100928 H 7.466400 10.726739 5.037058 0.103555 H 9.867697 8.635337 1.834065 0.099307 H 10.436821 10.771542 2.388589 0.129186 H 13.343771 17.174262 16.110972 0.135196 H 12.791860 15.002967 15.662387 0.108462 H 8.639079 7.247131 15.717012 0.134793 H 8.144188 9.427961 15.266772 0.103369 H 4.221636 5.467816 2.127052 0.104559 H 4.841326 3.316749 2.641848 0.134625 H 10.429293 10.767964 11.006046 0.323646 H 6.082858 5.626516 10.529322 0.113786 H 13.259854 4.112513 12.942740 0.099413 H 14.050604 6.221748 13.313526 0.103340 H 11.649306 4.130346 10.110533 0.099809 H 11.080182 6.266551 10.665056 0.129622 H 13.552484 7.570227 7.834504 0.134699 H 14.104395 5.398932 7.385920 0.108175 H 12.877926 11.752122 7.440544 0.134749 H 13.372817 13.932952 6.990304 0.102350 H 11.916117 15.071851 10.403520 0.105216 H 11.296428 12.920784 10.918316 0.132904 H 15.808543 18.044141 13.823356 0.324041 H 16.841359 9.076563 14.300081 0.114098 H 13.259854 10.590566 11.886663 0.100929 H 14.050604 8.481331 11.515877 0.103556 H 11.649307 10.572733 14.718870 0.099306 H 11.080183 8.436528 14.164346 0.129186 H 8.173233 2.033808 0.441963 0.135194 H 8.725144 4.205103 0.890548 0.108462 H 12.877925 11.960939 0.835923 0.134792 H 13.372816 9.780109 1.286163 0.103371 H 17.295368 13.740254 14.425883 0.104559 H 16.675678 15.891321 13.911087 0.134625 C 5.974196 13.070639 4.561989 0.004530 C 16.191544 13.871655 5.568407 -0.135665 C 16.756365 15.091754 5.904432 -0.054166 C 16.100097 15.836329 7.048240 0.598720 C 7.040364 15.580154 5.151273 -0.022070 C 2.296941 2.822664 5.343287 0.580164 C 7.557847 14.772237 4.131613 -0.114299 C 7.060804 13.526505 3.880008 -0.114749 C 9.468558 14.375758 6.902574 0.092401 C 9.822512 13.092624 6.569860 -0.176747 C 9.273829 12.038407 7.238598 0.076312 C 8.360432 12.328830 8.231775 -0.179714 C 8.037677 13.635196 8.501587 0.100070 C 9.642845 10.644490 6.953888 0.255845 C 9.734292 8.537750 6.970441 0.280725 C 9.453496 7.136491 7.294878 0.054976 C 8.843489 6.796141 8.488345 -0.150493 C 8.540099 5.485382 8.746571 0.081908 C 9.404006 4.816150 6.753597 0.122947 C 9.768720 6.111646 6.427505 -0.152430 C 5.974196 10.642422 3.714479 0.003471 C 5.433043 9.841406 2.708060 -0.134648 C 5.997864 8.621307 2.372036 -0.054557 C 5.341596 7.876732 1.228228 0.597640 C 7.040363 8.132907 3.125194 -0.022201 C 7.676190 6.781371 2.933180 0.580814 C 7.557847 8.940824 4.144855 -0.116259 C 7.060805 10.186556 4.396460 -0.114602 C 9.468556 9.337303 1.373894 0.093922 C 9.822511 10.620437 1.706608 -0.176832 C 9.273827 11.674654 1.037869 0.076270 C 8.360430 11.384231 0.044693 -0.180334 C 13.416929 15.176909 16.327815 0.098989 C 9.642844 13.068571 1.322580 0.257009 C 4.355041 1.066285 1.306027 0.282001 C 4.074244 2.467544 0.981589 0.055576 C 8.843491 7.906938 16.341057 -0.150881 C 8.540101 9.217697 16.082832 0.081328 C 4.024755 4.787885 1.522870 0.125446 C 4.389468 3.492389 1.848963 -0.154948 C 15.542808 6.137431 11.990946 0.004531 C 5.325460 5.336415 10.984528 -0.135664 C 4.760639 4.116316 10.648503 -0.054166 C 5.416907 3.371741 9.504695 0.598720 C 3.718140 3.627916 11.401662 -0.022070 C 19.220063 16.385406 11.209648 0.580164 C 13.959157 4.435833 12.421322 -0.114297 C 14.456200 5.681565 12.672927 -0.114748 C 12.048446 4.832312 9.650361 0.092401 C 11.694492 6.115446 9.983075 -0.176749 C 12.243175 7.169663 9.314337 0.076312 C 13.156572 6.879240 8.321160 -0.179714 C 13.479327 5.572874 8.051348 0.100069 C 11.874159 8.563580 9.599047 0.255844 C 11.782712 10.670320 9.582494 0.280724 C 12.063508 12.071579 9.258057 0.054976 C 12.673515 12.411929 8.064590 -0.150493 C 12.976905 13.722688 7.806364 0.081908 C 12.112998 14.391920 9.799338 0.122947 C 11.748284 13.096424 10.125430 -0.152431 C 15.542808 8.565648 12.838456 0.003471 C 16.083961 9.366664 13.844875 -0.134647 C 15.519140 10.586763 14.180899 -0.054557 C 16.175408 11.331338 15.324707 0.597640 C 14.476641 11.075163 13.427741 -0.022201 C 13.840814 12.426699 13.619755 0.580814 C 13.959157 10.267246 12.408080 -0.116257 C 14.456199 9.021514 12.156475 -0.114601 C 12.048448 9.870767 15.179041 0.093922 C 11.694493 8.587633 14.846327 -0.176833 C 12.243177 7.533416 15.515066 0.076269 C 13.156574 7.823839 16.508242 -0.180333 C 8.100075 4.031161 0.225120 0.098988 C 11.874160 6.139499 15.230355 0.257009 C 17.161963 18.141785 15.246908 0.282001 C 17.442760 16.740526 15.571346 0.055575 C 12.673513 11.301132 0.211878 -0.150880 C 12.976903 9.990373 0.470103 0.081328 C 17.492249 14.420185 15.030065 0.125445 C 17.127536 15.715681 14.703972 -0.154948 C 15.991435 11.856530 4.138234 0.346183 C 5.525569 7.351540 12.414701 0.346181 N 8.578830 14.665567 7.854368 -0.195805 N 9.113527 9.565599 7.566347 -0.415092 N 10.530421 10.294497 6.030234 -0.246090 N 10.591745 8.939932 6.041821 -0.174192 N 8.786469 4.490177 7.887474 -0.168684 N 8.578828 9.047494 0.422100 -0.195796 N 9.113526 14.147462 0.710121 -0.416810 N 10.530420 13.418564 2.246233 -0.245698 N 5.212494 0.664103 2.234646 -0.175017 N 3.407217 5.113858 0.388994 -0.167884 N 12.938174 4.542503 8.698567 -0.195806 N 12.403477 9.642471 8.986588 -0.415093 N 10.986583 8.913573 10.522701 -0.246093 N 10.925259 10.268138 10.511114 -0.174194 N 12.730535 14.717893 8.665461 -0.168685 N 12.938176 10.160576 16.130835 -0.195797 N 12.403478 5.060608 15.842814 -0.416810 N 10.986584 5.789506 14.306702 -0.245699 N 10.925260 4.434941 14.318289 -0.175019 N 18.109787 14.094212 16.163941 -0.167885 O 14.846732 15.861740 7.013479 -0.493352 O 16.796172 16.350075 7.952030 -0.544624 O 2.955361 3.093463 6.349706 -0.543847 O 12.980131 3.589483 4.369975 -0.565512 O 4.088230 7.851321 1.262989 -0.497056 O 6.037670 7.362986 0.324438 -0.543938 O 8.334610 6.510572 1.926762 -0.543392 O 7.600881 6.014552 3.906493 -0.565765 O 6.670272 3.346330 9.539456 -0.493352 O 4.720832 2.857995 8.600905 -0.544624 O 18.561643 16.114607 10.203229 -0.543846 O 8.536873 15.618587 12.182960 -0.565512 O 17.428774 11.356749 15.289946 -0.497056 O 15.479334 11.845084 16.228497 -0.543937 O 13.182394 12.697498 14.626173 -0.543392 O 13.916123 13.193518 12.646442 -0.565765 O 14.748829 11.856530 4.138234 -0.424107 O 6.768175 7.351540 12.414701 -0.424100 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 Ni 8.068877 2.549522 8.276468 0.483880 162.805758 0.29812625E+04 0.10516487E+06 22.241982 16.446693 0.570379 1.983395 0.997483 52.907158 145.555107 0.510326 0.340242 -1.207204 -0.000000 -0.000000 -0.000000 0.000000 -0.058078 -0.097899 0.087809 0.007499 0.233053 -0.097354 -0.085858 0.183211 28.672470 34.450295 4.291409 -10.390947 35.465034 -3.090455 16.102081 0.261145 2 Ni 2.689625 7.054513 0.000000 0.487534 162.086088 0.29653173E+04 0.10445737E+06 22.178697 16.402807 0.567597 1.983774 0.997377 52.784768 145.095600 0.511024 0.340249 -1.207255 -0.000000 0.000000 0.000000 0.000000 0.063239 0.088846 0.085022 0.027045 0.200418 -0.100067 -0.073018 0.173085 28.587684 34.351954 -4.261093 10.363172 35.350867 -3.070596 16.060230 -0.343605 3 Ni 2.689627 2.549522 8.276468 0.816164 96.557487 0.16477259E+04 0.50272923E+05 16.980056 13.121460 0.876007 2.167804 0.991735 44.989185 116.290660 0.512326 0.391842 -1.161697 -0.000000 0.000000 0.000000 0.000000 0.044138 -0.047276 -0.071749 0.219288 0.044142 -0.150491 0.007943 0.142549 21.471043 19.434631 -2.013839 6.033477 23.478872 5.301887 21.499625 1.603916 4 Ni 8.068875 7.054513 0.000000 0.814804 96.633601 0.16493992E+04 0.50343512E+05 16.995409 13.133321 0.878247 2.167449 0.991710 45.047585 116.515351 0.511722 0.392152 -1.161310 -0.000000 -0.000000 -0.000000 0.000000 -0.044673 0.047974 -0.071981 0.219396 0.047921 -0.151106 0.007887 0.143219 21.490565 19.450917 2.014586 -6.039841 23.503915 5.309265 21.516864 1.606911 5 H 11.087711 8.440106 5.546889 0.323644 0.564969 0.33952618E+01 0.26903863E+02 1.152052 1.101255 -1.040801 2.539745 0.999810 2.178352 5.479128 0.577073 1.339472 -0.700877 0.029335 -0.024128 -0.028358 0.047402 -0.005490 -0.019410 0.004135 -0.008432 -0.004440 -0.021964 0.001948 0.020016 1.161100 1.147545 -0.160317 -0.157226 1.171501 0.144122 1.164254 0.000002 6 H 15.434146 13.581554 6.023613 0.113786 1.075026 0.78020684E+01 0.76342616E+02 1.741447 1.636612 -1.264382 2.277436 0.995045 3.637630 10.265893 0.486223 1.287398 -0.705773 -0.031532 -0.011433 0.017858 0.037998 0.007411 -0.010484 -0.003371 0.000142 -0.001908 -0.011416 -0.003166 0.014582 1.786526 2.124341 0.208659 -0.477097 1.545258 0.010776 1.689979 0.000023 7 H 8.257150 15.095557 3.610195 0.099413 1.025194 0.74127334E+01 0.72327609E+02 1.748940 1.642553 -1.226026 2.287344 0.994245 3.836642 11.169800 0.459927 1.364872 -0.688643 0.023012 0.013490 -0.020911 0.033894 0.008424 -0.005841 0.006021 -0.003123 -0.006117 -0.013590 0.003899 0.009691 1.799231 1.917235 0.249723 -0.575011 1.565916 -0.167037 1.914542 0.000005 8 H 7.466400 12.986322 3.239409 0.103339 1.089356 0.79992583E+01 0.79370647E+02 1.808505 1.697851 -1.230299 2.287813 0.994105 3.815686 11.119797 0.456788 1.351391 -0.691919 0.017391 -0.018287 -0.023737 0.034646 -0.000486 -0.006984 0.005958 -0.000983 -0.000805 -0.009072 -0.000268 0.009340 1.859413 1.672271 -0.197917 -0.439316 1.896486 0.457760 2.009482 -0.000019 9 H 9.867698 15.077724 6.442402 0.099809 1.168918 0.88983307E+01 0.89708839E+02 1.839732 1.751964 -1.005266 2.404322 0.997412 3.558590 10.094323 0.469685 1.293520 -0.707059 0.023754 0.036377 -0.024936 0.050094 0.005828 -0.019041 -0.007203 -0.007335 0.007023 -0.020625 -0.001808 0.022433 1.870550 1.656660 0.213572 -0.103585 2.226257 -0.336648 1.728733 0.000299 10 H 10.436822 12.941519 5.887879 0.129622 1.099563 0.85161862E+01 0.85691951E+02 1.822288 1.758778 -1.231865 2.310229 0.994466 3.643854 10.636401 0.446892 1.362097 -0.691692 0.023494 -0.004228 -0.026748 0.035852 0.006303 -0.012981 -0.006121 -0.000055 -0.013549 -0.014624 -0.002718 0.017342 1.830132 1.861539 -0.113988 -0.341964 1.628296 0.090147 2.000561 0.000229 11 H 7.964520 11.637843 8.718431 0.134699 1.064765 0.78745350E+01 0.75921100E+02 1.634805 1.576851 -1.030819 2.402219 0.998159 3.203245 8.486134 0.536514 1.184098 -0.733112 -0.019772 -0.026356 0.020310 0.038705 0.003950 -0.015969 -0.004539 0.003517 0.010774 -0.014295 -0.005129 0.019424 1.630954 1.476733 0.166336 -0.165641 1.886064 -0.261224 1.530065 0.000256 12 H 7.412609 13.809138 9.167015 0.108174 1.160902 0.85075440E+01 0.84100924E+02 1.777990 1.671385 -0.914395 2.450561 0.998853 3.357597 9.175440 0.503187 1.231346 -0.721868 -0.035062 0.006660 0.035958 0.050663 0.001599 -0.017517 -0.007556 0.003699 -0.014028 -0.019608 -0.000095 0.019702 1.812804 1.852505 -0.213853 -0.471481 1.641307 0.262131 1.944599 0.000322 13 H 8.639078 7.455948 9.112391 0.134749 1.159366 0.89785872E+01 0.91189397E+02 1.859194 1.784438 -1.256666 2.300189 0.994567 3.615148 10.467187 0.453465 1.329923 -0.698566 -0.011694 0.024768 0.026276 0.037956 -0.002178 -0.012554 0.004547 -0.004290 0.022847 -0.013457 -0.003033 0.016490 1.858783 1.603134 -0.024298 -0.139699 2.063299 0.332327 1.909916 0.000079 14 H 8.144187 5.275118 9.562631 0.102349 1.165081 0.81558992E+01 0.80292088E+02 1.819628 1.660033 -0.963077 2.420628 0.998282 3.492220 9.725393 0.491035 1.267047 -0.712143 -0.017676 -0.007324 0.043316 0.047353 -0.003542 -0.005741 0.001544 -0.012991 0.037866 -0.014712 0.000482 0.014229 1.908450 1.918186 0.274211 -0.568302 1.606919 -0.280874 2.200245 0.000224 15 H 9.600887 4.136219 6.149415 0.105216 1.167515 0.84612185E+01 0.84193481E+02 1.840835 1.708404 -0.849584 2.482224 0.999187 3.462676 9.742654 0.475862 1.293538 -0.707402 0.011543 -0.031991 -0.035869 0.049429 -0.001434 -0.010984 0.008875 -0.008597 0.022290 -0.014364 -0.003142 0.017507 1.902886 1.502448 -0.238217 -0.132141 2.362540 0.454974 1.843668 0.000198 16 H 10.220576 6.287286 5.634619 0.132904 1.015954 0.75043886E+01 0.72208737E+02 1.656895 1.596463 -0.778060 2.528217 0.999660 3.220393 8.807502 0.499802 1.273601 -0.712680 0.016026 0.002946 -0.036353 0.039838 0.004559 -0.013857 -0.001145 -0.014184 0.021027 -0.018749 0.003242 0.015507 1.665923 1.475845 0.054938 -0.233450 1.561008 -0.162659 1.960915 0.000089 17 H 5.708461 1.163929 2.729579 0.324040 0.564968 0.33947780E+01 0.26894938E+02 1.151147 1.100439 -1.036098 2.541317 0.999797 2.177940 5.474824 0.577956 1.337680 -0.701219 0.029157 0.024178 0.028462 0.047380 0.005534 0.019448 0.004117 -0.008311 -0.004816 -0.021999 0.001941 0.020057 1.160177 1.146638 0.160091 0.157009 1.170553 0.143921 1.163339 -0.000016 18 H 4.675645 10.131507 2.252854 0.114098 1.078852 0.78397831E+01 0.76848224E+02 1.749684 1.643699 -1.294615 2.265011 0.994685 3.649015 10.326502 0.483509 1.292325 -0.704696 -0.031147 0.011426 -0.017818 0.037658 -0.007385 0.010568 -0.003423 0.000205 -0.002183 -0.011458 -0.003209 0.014667 1.795296 2.135762 -0.210300 0.480991 1.552046 0.010862 1.698079 -0.000007 19 H 8.257150 8.617504 4.666272 0.100928 1.021443 0.73840149E+01 0.72020864E+02 1.749250 1.642959 -1.233728 2.285254 0.994151 3.835092 11.185208 0.458087 1.370857 -0.687476 0.022329 -0.013086 0.020731 0.033160 -0.008579 0.005835 0.006105 -0.003062 -0.006092 -0.013737 0.003895 0.009841 1.799523 1.917388 -0.249651 0.574915 1.566312 -0.166928 1.914869 -0.000006 20 H 7.466400 10.726739 5.037058 0.103555 1.091495 0.80209684E+01 0.79680447E+02 1.814687 1.703061 -1.252225 2.279152 0.993805 3.824684 11.171137 0.454691 1.356016 -0.690977 0.017353 0.018155 0.023841 0.034628 0.000495 0.006820 0.005795 -0.000971 -0.000952 -0.008852 -0.000252 0.009104 1.866074 1.677830 0.199246 0.442029 1.903209 0.460645 2.017183 -0.000010 21 H 9.867697 8.635337 1.834065 0.099307 1.172413 0.89326578E+01 0.90163650E+02 1.845429 1.756929 -1.015810 2.399788 0.997319 3.564979 10.126624 0.468270 1.295862 -0.706566 0.024036 -0.036365 0.025219 0.050360 -0.005673 0.019051 -0.007128 -0.007718 0.006863 -0.020755 -0.001524 0.022279 1.876493 1.661389 -0.214845 0.104254 2.234149 -0.338622 1.733941 0.000317 22 H 10.436821 10.771542 2.388589 0.129186 1.098031 0.85009005E+01 0.85491448E+02 1.819961 1.756749 -1.227385 2.312111 0.994509 3.640844 10.621351 0.447366 1.361400 -0.691847 0.023596 0.004134 0.027025 0.036114 -0.006281 0.012891 -0.006034 0.000118 -0.014084 -0.014585 -0.002658 0.017244 1.827732 1.859012 0.113724 0.341021 1.626448 0.089913 1.997737 0.000221 23 H 13.343771 17.174262 16.110972 0.135196 1.061487 0.78422137E+01 0.75517710E+02 1.630111 1.572541 -1.028618 2.403569 0.998171 3.197369 8.460277 0.537897 1.182488 -0.733497 -0.019778 0.026395 -0.019717 0.038426 -0.003857 0.015983 -0.004693 0.003379 0.011179 -0.014330 -0.005148 0.019478 1.626260 1.472765 -0.165549 0.164825 1.880170 -0.259993 1.525846 0.000217 24 H 12.791860 15.002967 15.662387 0.108462 1.159345 0.84932433E+01 0.83916397E+02 1.775571 1.669322 -0.914816 2.450339 0.998828 3.355548 9.164682 0.503843 1.230376 -0.722078 -0.034938 -0.006762 -0.035847 0.050512 -0.001623 0.017574 -0.007553 0.003805 -0.014205 -0.019662 -0.000120 0.019782 1.810269 1.849858 0.213265 0.470265 1.639206 0.261424 1.941742 0.000288 25 H 8.639079 7.247131 15.717012 0.134793 1.155886 0.89447825E+01 0.90758067E+02 1.855390 1.781049 -1.251704 2.302522 0.994715 3.609978 10.446264 0.453918 1.329882 -0.698589 -0.011540 -0.025029 -0.026300 0.038096 0.002183 0.012681 0.004449 -0.004202 0.022976 -0.013538 -0.003045 0.016583 1.854967 1.600332 0.024124 0.139221 2.058662 0.330923 1.905905 -0.000045 26 H 8.144188 9.427961 15.266772 0.103369 1.160886 0.81207351E+01 0.79872677E+02 1.816809 1.657617 -0.968068 2.419502 0.998236 3.485695 9.707966 0.490794 1.268832 -0.711776 -0.018051 0.007370 -0.043165 0.047364 0.003546 0.005477 0.001466 -0.013185 0.037936 -0.014721 0.000609 0.014112 1.905443 1.915247 -0.273494 0.567050 1.604466 -0.280174 2.196615 0.000117 27 H 4.221636 5.467816 2.127052 0.104559 1.170208 0.84820922E+01 0.84437832E+02 1.842111 1.709279 -0.842856 2.484339 0.999210 3.465676 9.747419 0.476341 1.291677 -0.707785 0.011539 0.032351 0.035970 0.049735 0.001539 0.011212 0.008945 -0.008938 0.022975 -0.014671 -0.003182 0.017853 1.904324 1.503135 0.238696 0.132424 2.364706 0.456100 1.845132 0.000049 28 H 4.841326 3.316749 2.641848 0.134625 1.011008 0.74618606E+01 0.71722968E+02 1.654414 1.594295 -0.782472 2.527858 0.999652 3.211871 8.789668 0.498854 1.277385 -0.711899 0.015779 -0.002861 0.035885 0.039305 -0.004423 0.013786 -0.001185 -0.014174 0.020754 -0.018630 0.003246 0.015384 1.663367 1.473818 -0.054714 0.232665 1.558853 -0.162090 1.957431 -0.000032 29 H 10.429293 10.767964 11.006046 0.323646 0.564968 0.33952582E+01 0.26903828E+02 1.152050 1.101254 -1.040800 2.539745 0.999810 2.178351 5.479124 0.577074 1.339471 -0.700877 -0.029335 0.024128 0.028358 0.047402 -0.005490 -0.019410 0.004135 -0.008432 -0.004440 -0.021964 0.001948 0.020016 1.161099 1.147544 -0.160317 -0.157225 1.171500 0.144122 1.164253 0.000002 30 H 6.082858 5.626516 10.529322 0.113786 1.075026 0.78020694E+01 0.76342621E+02 1.741447 1.636612 -1.264381 2.277436 0.995045 3.637629 10.265887 0.486224 1.287398 -0.705773 0.031532 0.011433 -0.017858 0.037998 0.007411 -0.010483 -0.003371 0.000142 -0.001908 -0.011416 -0.003166 0.014582 1.786526 2.124341 0.208659 -0.477097 1.545258 0.010776 1.689979 0.000023 31 H 13.259854 4.112513 12.942740 0.099413 1.025191 0.74127130E+01 0.72327364E+02 1.748939 1.642552 -1.226026 2.287344 0.994245 3.836637 11.169784 0.459927 1.364873 -0.688643 -0.023012 -0.013490 0.020911 0.033894 0.008424 -0.005841 0.006021 -0.003123 -0.006117 -0.013590 0.003899 0.009691 1.799229 1.917233 0.249722 -0.575010 1.565914 -0.167037 1.914539 0.000005 32 H 14.050604 6.221748 13.313526 0.103340 1.089355 0.79992489E+01 0.79370520E+02 1.808502 1.697850 -1.230299 2.287813 0.994105 3.815682 11.119778 0.456789 1.351389 -0.691919 -0.017391 0.018287 0.023737 0.034646 -0.000486 -0.006984 0.005958 -0.000983 -0.000805 -0.009072 -0.000268 0.009340 1.859411 1.672269 -0.197917 -0.439315 1.896484 0.457759 2.009480 -0.000019 33 H 11.649306 4.130346 10.110533 0.099809 1.168919 0.88983416E+01 0.89708979E+02 1.839734 1.751965 -1.005266 2.404321 0.997412 3.558592 10.094331 0.469684 1.293520 -0.707059 -0.023754 -0.036377 0.024936 0.050094 0.005828 -0.019041 -0.007203 -0.007335 0.007023 -0.020625 -0.001808 0.022433 1.870551 1.656661 0.213572 -0.103585 2.226259 -0.336648 1.728734 0.000299 34 H 11.080182 6.266551 10.665056 0.129622 1.099565 0.85162055E+01 0.85692199E+02 1.822291 1.758780 -1.231867 2.310228 0.994466 3.643859 10.636421 0.446892 1.362098 -0.691692 -0.023494 0.004228 0.026748 0.035851 0.006303 -0.012981 -0.006121 -0.000055 -0.013550 -0.014624 -0.002718 0.017342 1.830134 1.861541 -0.113988 -0.341965 1.628298 0.090147 2.000563 0.000229 35 H 13.552484 7.570227 7.834504 0.134699 1.064768 0.78745684E+01 0.75921523E+02 1.634810 1.576856 -1.030823 2.402218 0.998158 3.203251 8.486163 0.536512 1.184100 -0.733111 0.019772 0.026356 -0.020310 0.038705 0.003950 -0.015969 -0.004539 0.003517 0.010773 -0.014295 -0.005129 0.019424 1.630959 1.476737 0.166337 -0.165642 1.886071 -0.261225 1.530070 0.000256 36 H 14.104395 5.398932 7.385920 0.108175 1.160903 0.85075457E+01 0.84100952E+02 1.777991 1.671386 -0.914395 2.450561 0.998853 3.357598 9.175446 0.503187 1.231347 -0.721868 0.035062 -0.006660 -0.035959 0.050662 0.001599 -0.017517 -0.007556 0.003699 -0.014028 -0.019608 -0.000095 0.019702 1.812804 1.852506 -0.213853 -0.471481 1.641308 0.262131 1.944599 0.000322 37 H 12.877926 11.752122 7.440544 0.134749 1.159364 0.89785648E+01 0.91189125E+02 1.859192 1.784437 -1.256664 2.300190 0.994567 3.615145 10.467180 0.453464 1.329924 -0.698566 0.011694 -0.024768 -0.026276 0.037956 -0.002178 -0.012554 0.004547 -0.004290 0.022848 -0.013457 -0.003033 0.016490 1.858782 1.603133 -0.024298 -0.139698 2.063297 0.332327 1.909914 0.000079 38 H 13.372817 13.932952 6.990304 0.102350 1.165078 0.81558743E+01 0.80291782E+02 1.819625 1.660030 -0.963075 2.420630 0.998282 3.492215 9.725375 0.491035 1.267047 -0.712143 0.017676 0.007324 -0.043316 0.047353 -0.003542 -0.005741 0.001544 -0.012991 0.037866 -0.014712 0.000482 0.014229 1.908447 1.918182 0.274210 -0.568300 1.606916 -0.280873 2.200241 0.000224 39 H 11.916117 15.071851 10.403520 0.105216 1.167517 0.84612349E+01 0.84193683E+02 1.840837 1.708405 -0.849584 2.482223 0.999187 3.462679 9.742664 0.475862 1.293538 -0.707402 -0.011543 0.031991 0.035868 0.049429 -0.001434 -0.010984 0.008875 -0.008598 0.022290 -0.014364 -0.003142 0.017506 1.902887 1.502450 -0.238217 -0.132141 2.362542 0.454974 1.843670 0.000199 40 H 11.296428 12.920784 10.918316 0.132904 1.015954 0.75043911E+01 0.72208768E+02 1.656896 1.596463 -0.778060 2.528217 0.999660 3.220394 8.807505 0.499802 1.273601 -0.712680 -0.016026 -0.002946 0.036353 0.039838 0.004559 -0.013857 -0.001145 -0.014184 0.021027 -0.018749 0.003242 0.015507 1.665923 1.475845 0.054938 -0.233450 1.561008 -0.162659 1.960915 0.000089 41 H 15.808543 18.044141 13.823356 0.324041 0.564968 0.33947762E+01 0.26894919E+02 1.151146 1.100439 -1.036097 2.541317 0.999797 2.177940 5.474823 0.577957 1.337679 -0.701220 -0.029157 -0.024178 -0.028462 0.047380 0.005534 0.019448 0.004117 -0.008311 -0.004816 -0.021999 0.001941 0.020057 1.160176 1.146637 0.160091 0.157008 1.170552 0.143920 1.163339 -0.000015 42 H 16.841359 9.076563 14.300081 0.114098 1.078852 0.78397797E+01 0.76848169E+02 1.749682 1.643697 -1.294614 2.265011 0.994685 3.649013 10.326489 0.483510 1.292323 -0.704696 0.031147 -0.011426 0.017818 0.037658 -0.007385 0.010568 -0.003423 0.000205 -0.002183 -0.011458 -0.003209 0.014666 1.795294 2.135760 -0.210300 0.480990 1.552044 0.010862 1.698078 -0.000008 43 H 13.259854 10.590566 11.886663 0.100929 1.021440 0.73839835E+01 0.72020488E+02 1.749247 1.642956 -1.233728 2.285255 0.994151 3.835084 11.185183 0.458087 1.370859 -0.687476 -0.022329 0.013086 -0.020731 0.033160 -0.008579 0.005835 0.006105 -0.003062 -0.006092 -0.013736 0.003895 0.009841 1.799520 1.917384 -0.249650 0.574913 1.566309 -0.166928 1.914865 -0.000006 44 H 14.050604 8.481331 11.515877 0.103556 1.091492 0.80209448E+01 0.79680149E+02 1.814684 1.703058 -1.252224 2.279153 0.993805 3.824677 11.171110 0.454691 1.356016 -0.690977 -0.017354 -0.018155 -0.023841 0.034628 0.000496 0.006820 0.005795 -0.000971 -0.000953 -0.008852 -0.000252 0.009104 1.866071 1.677827 0.199245 0.442028 1.903206 0.460644 2.017179 -0.000010 45 H 11.649307 10.572733 14.718870 0.099306 1.172414 0.89326630E+01 0.90163716E+02 1.845430 1.756930 -1.015810 2.399788 0.997319 3.564980 10.126628 0.468270 1.295863 -0.706566 -0.024036 0.036365 -0.025219 0.050360 -0.005673 0.019051 -0.007128 -0.007718 0.006863 -0.020755 -0.001524 0.022279 1.876494 1.661390 -0.214845 0.104254 2.234150 -0.338622 1.733942 0.000318 46 H 11.080183 8.436528 14.164346 0.129186 1.098032 0.85009155E+01 0.85491643E+02 1.819963 1.756751 -1.227387 2.312110 0.994509 3.640848 10.621368 0.447365 1.361400 -0.691847 -0.023596 -0.004134 -0.027025 0.036113 -0.006281 0.012891 -0.006034 0.000118 -0.014084 -0.014585 -0.002658 0.017244 1.827734 1.859014 0.113724 0.341021 1.626449 0.089913 1.997740 0.000221 47 H 8.173233 2.033808 0.441963 0.135194 1.061491 0.78422556E+01 0.75518238E+02 1.630118 1.572548 -1.028623 2.403567 0.998171 3.197376 8.460311 0.537895 1.182491 -0.733497 0.019778 -0.026395 0.019717 0.038426 -0.003857 0.015983 -0.004693 0.003379 0.011179 -0.014330 -0.005148 0.019478 1.626267 1.472770 -0.165550 0.164826 1.880178 -0.259995 1.525852 0.000216 48 H 8.725144 4.205103 0.890548 0.108462 1.159345 0.84932450E+01 0.83916425E+02 1.775572 1.669322 -0.914816 2.450339 0.998828 3.355549 9.164688 0.503842 1.230377 -0.722078 0.034938 0.006762 0.035847 0.050512 -0.001623 0.017574 -0.007553 0.003805 -0.014205 -0.019662 -0.000120 0.019782 1.810269 1.849859 0.213265 0.470265 1.639207 0.261424 1.941743 0.000287 49 H 12.877925 11.960939 0.835923 0.134792 1.155882 0.89447441E+01 0.90757594E+02 1.855387 1.781046 -1.251701 2.302524 0.994715 3.609972 10.446247 0.453918 1.329884 -0.698589 0.011541 0.025029 0.026300 0.038096 0.002183 0.012681 0.004449 -0.004202 0.022976 -0.013538 -0.003045 0.016583 1.854964 1.600330 0.024124 0.139221 2.058660 0.330923 1.905903 -0.000045 50 H 13.372816 9.780109 1.286163 0.103371 1.160881 0.81207005E+01 0.79872257E+02 1.816805 1.657614 -0.968066 2.419503 0.998237 3.485688 9.707944 0.490794 1.268833 -0.711776 0.018051 -0.007370 0.043165 0.047364 0.003546 0.005477 0.001466 -0.013185 0.037937 -0.014721 0.000609 0.014112 1.905439 1.915243 -0.273493 0.567048 1.604463 -0.280173 2.196610 0.000117 51 H 17.295368 13.740254 14.425883 0.104559 1.170209 0.84821033E+01 0.84437968E+02 1.842112 1.709279 -0.842856 2.484339 0.999210 3.465678 9.747425 0.476341 1.291677 -0.707785 -0.011539 -0.032351 -0.035970 0.049735 0.001539 0.011212 0.008945 -0.008938 0.022975 -0.014671 -0.003182 0.017853 1.904325 1.503136 0.238696 0.132424 2.364707 0.456100 1.845133 0.000049 52 H 16.675678 15.891321 13.911087 0.134625 1.011009 0.74618645E+01 0.71723014E+02 1.654415 1.594296 -0.782472 2.527858 0.999652 3.211872 8.789671 0.498854 1.277384 -0.711899 -0.015779 0.002861 -0.035885 0.039305 -0.004423 0.013786 -0.001185 -0.014174 0.020754 -0.018630 0.003246 0.015384 1.663368 1.473818 -0.054714 0.232666 1.558853 -0.162090 1.957431 -0.000032 53 C 5.974196 13.070639 4.561989 0.004530 35.842637 0.42006153E+03 0.97360139E+04 9.428673 6.816565 -0.019930 2.003093 0.999264 26.847222 75.233774 0.637072 0.414810 -1.071262 -0.002388 0.037562 0.000560 0.037642 -0.003539 0.007542 -0.003326 -0.012840 -0.055330 -0.020971 0.003632 0.017339 11.278582 9.456792 2.888715 -1.674949 14.684769 4.954809 9.694183 -0.000213 54 C 16.191544 13.871655 5.568407 -0.135665 36.380966 0.46252262E+03 0.11105172E+05 9.721872 7.302750 -0.078504 1.938789 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15.580154 5.151273 -0.022070 35.404019 0.46568633E+03 0.11109121E+05 9.422516 7.263887 -0.191961 1.937613 0.999013 28.052927 80.551110 0.604288 0.424889 -1.061614 -0.026670 -0.033910 -0.026735 0.050754 -0.016474 0.034148 -0.020469 0.019911 0.026864 -0.028176 -0.023599 0.051775 10.761787 9.173250 2.285587 -2.601444 13.017820 3.166082 10.094289 -0.000222 58 C 2.296941 2.822664 5.343287 0.580164 23.377274 0.25382505E+03 0.52954800E+04 7.574857 5.719545 -0.241832 1.977735 0.998869 22.790154 64.833732 0.607457 0.483303 -1.009965 0.033864 0.052004 0.014308 0.063686 -0.050696 -0.072070 0.048647 0.113439 -0.118767 -0.089825 -0.047131 0.136955 8.616703 5.595733 1.710690 2.072444 9.408112 -0.275825 10.846266 0.001064 59 C 7.557847 14.772237 4.131613 -0.114299 33.214309 0.44815554E+03 0.10696033E+05 9.181073 7.219114 -0.123868 1.936872 0.998408 30.042686 89.170922 0.588494 0.436084 -1.044165 -0.033829 -0.003508 0.000941 0.034023 0.003645 -0.003539 -0.010059 0.037663 0.007584 -0.024034 0.004724 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0.50735208E+03 0.12045786E+05 9.354722 6.991791 0.028291 2.064819 0.996771 27.143526 71.385094 0.713973 0.361326 -1.134816 0.021813 0.015282 0.040851 0.048766 -0.015854 -0.023238 -0.023998 0.035190 -0.136741 -0.062488 0.013739 0.048749 11.401544 19.738086 -1.247322 -3.336818 7.708079 0.990824 6.758466 0.000556 156 O 16.796172 16.350075 7.952030 -0.544624 42.035672 0.60142807E+03 0.14922850E+05 9.757906 7.712556 0.110149 2.071735 0.997010 28.497612 77.005521 0.665570 0.370889 -1.125680 0.000402 -0.012984 -0.000449 0.012998 0.044580 0.069509 -0.042831 -0.045861 0.029855 -0.110465 0.045152 0.065313 11.465189 14.498208 2.833766 5.324351 9.142813 3.826263 10.754545 0.038373 157 O 2.955361 3.093463 6.349706 -0.543847 39.394510 0.55922088E+03 0.13645423E+05 9.318543 7.425513 0.111294 2.074869 0.996991 28.277219 76.136725 0.678893 0.369744 -1.124904 -0.002862 0.004421 -0.027972 0.028463 -0.035097 0.015836 0.018127 0.095753 0.139142 -0.086273 0.031543 0.054730 10.725027 7.726975 0.984368 4.317929 8.005023 2.514820 16.443082 0.024637 158 O 12.980131 3.589483 4.369975 -0.565512 30.973793 0.45838622E+03 0.10565693E+05 7.621656 6.475911 0.740725 2.256163 0.999686 27.825468 71.112256 0.774530 0.343085 -1.154488 0.019895 -0.014764 0.035141 0.042996 -0.070123 -0.037446 -0.056155 0.067803 0.090394 -0.122735 0.059112 0.063623 8.252090 4.997447 -0.083632 -0.253060 8.398245 -3.931951 11.360579 -0.002387 159 O 4.088230 7.851321 1.262989 -0.497056 39.917609 0.50893778E+03 0.12092117E+05 9.365945 6.999366 0.042815 2.068152 0.996843 27.198295 71.540364 0.714142 0.360981 -1.135157 0.022252 -0.015162 -0.041027 0.049074 0.015354 0.022603 -0.024988 0.033150 -0.135851 -0.062485 0.015260 0.047225 11.416130 19.763828 1.250801 3.343021 7.717264 0.993453 6.767297 -0.010174 160 O 6.037670 7.362986 0.324438 -0.543938 42.002038 0.60081186E+03 0.14903700E+05 9.752573 7.708584 0.110154 2.071896 0.997006 28.486361 76.964477 0.665746 0.370887 -1.125685 0.000193 0.012855 0.001024 0.012897 -0.044385 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27.143538 71.385124 0.713973 0.361325 -1.134816 -0.021813 -0.015282 -0.040852 0.048767 -0.015855 -0.023238 -0.023998 0.035190 -0.136742 -0.062489 0.013739 0.048750 11.401545 19.738090 -1.247323 -3.336818 7.708080 0.990824 6.758466 0.000557 164 O 4.720832 2.857995 8.600905 -0.544624 42.035656 0.60142785E+03 0.14922843E+05 9.757904 7.712555 0.110148 2.071735 0.997010 28.497606 77.005502 0.665570 0.370889 -1.125680 -0.000402 0.012983 0.000448 0.012997 0.044580 0.069509 -0.042831 -0.045861 0.029855 -0.110465 0.045152 0.065313 11.465185 14.498207 2.833764 5.324349 9.142809 3.826260 10.754540 0.038372 165 O 18.561643 16.114607 10.203229 -0.543846 39.394461 0.55922006E+03 0.13645398E+05 9.318536 7.425508 0.111293 2.074869 0.996991 28.277199 76.136658 0.678894 0.369744 -1.124903 0.002861 -0.004421 0.027971 0.028463 -0.035097 0.015837 0.018128 0.095753 0.139142 -0.086273 0.031543 0.054730 10.725018 7.726969 0.984366 4.317925 8.005015 2.514814 16.443070 0.024638 166 O 8.536873 15.618587 12.182960 -0.565512 30.973770 0.45838581E+03 0.10565681E+05 7.621652 6.475908 0.740725 2.256163 0.999686 27.825461 71.112225 0.774530 0.343085 -1.154488 -0.019895 0.014764 -0.035141 0.042996 -0.070123 -0.037446 -0.056156 0.067803 0.090394 -0.122736 0.059112 0.063623 8.252086 4.997444 -0.083632 -0.253060 8.398239 -3.931948 11.360573 -0.002385 167 O 17.428774 11.356749 15.289946 -0.497056 39.917619 0.50893796E+03 0.12092122E+05 9.365945 6.999366 0.042815 2.068151 0.996843 27.198305 71.540387 0.714142 0.360981 -1.135157 -0.022251 0.015162 0.041028 0.049074 0.015354 0.022603 -0.024988 0.033150 -0.135852 -0.062485 0.015260 0.047225 11.416130 19.763829 1.250799 3.343019 7.717265 0.993452 6.767296 -0.010174 168 O 15.479334 11.845084 16.228497 -0.543937 42.002023 0.60081158E+03 0.14903691E+05 9.752571 7.708583 0.110153 2.071896 0.997006 28.486353 76.964453 0.665746 0.370887 -1.125685 -0.000193 -0.012855 -0.001024 0.012897 -0.044385 -0.069506 -0.042685 -0.044833 0.031890 -0.110132 0.044409 0.065722 11.458452 14.489577 -2.832582 -5.321705 9.137284 3.823687 10.748495 0.039367 169 O 13.182394 12.697498 14.626173 -0.543392 39.349401 0.55848051E+03 0.13622148E+05 9.309408 7.418839 0.116184 2.076599 0.997053 28.264567 76.075406 0.679475 0.369569 -1.125094 0.003020 0.004446 -0.028170 0.028678 0.034915 -0.015721 0.018593 0.094941 0.139471 -0.086036 0.031412 0.054624 10.714182 7.719678 -0.983297 -4.313052 7.997479 2.512525 16.425389 0.024431 170 O 13.916123 13.193518 12.646442 -0.565765 30.962675 0.45820242E+03 0.10560214E+05 7.619160 6.474062 0.740340 2.256210 0.999696 27.823370 71.098684 0.774753 0.343026 -1.154557 -0.019765 -0.014580 0.034684 0.042499 0.070135 0.037383 -0.056132 0.068166 0.091349 -0.122852 0.059230 0.063622 8.249288 4.995971 0.083431 0.253201 8.396387 -3.930456 11.355507 -0.002540 171 O 14.748829 11.856530 4.138234 -0.424107 25.505364 0.36971544E+03 0.80637476E+04 6.669797 5.806142 1.000023 2.380375 0.999686 25.522170 63.136123 0.821292 0.341931 -1.157207 0.071135 0.000236 -0.000295 0.071136 0.000544 -0.000421 -0.069332 0.158851 0.306892 -0.149654 0.028274 0.121379 7.099343 11.365618 -0.000090 -0.000342 4.949262 0.668307 4.983148 -0.000212 172 O 6.768175 7.351540 12.414701 -0.424100 25.505114 0.36971106E+03 0.80636259E+04 6.669743 5.806098 1.000037 2.380382 0.999686 25.522092 63.135770 0.821298 0.341930 -1.157208 -0.071135 -0.000235 0.000295 0.071136 0.000544 -0.000421 -0.069329 0.158851 0.306883 -0.149652 0.028276 0.121376 7.099282 11.365513 -0.000090 -0.000342 4.949223 0.668299 4.983111 -0.000201 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.494273 The total net atomic charge of the unit cell is 0.000008 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= 46494 The rms potential error without charges in kcal/mol is= 5.54078 The rms potential error with partial charges in kcal/mol is= 0.93830 The RRMSE value at monopole order= 0.16934 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92427 The RRMSE value at monopole order with cloud penetration is= 0.16681 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54731 The RRMSE value at dipole order= 0.09878 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53085 The RRMSE value at dipole order with cloud penetration= 0.09581 ****************************************************** 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.