208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.431900 0.000000 0.000000 }, { 0.000000 14.845700 0.000000 }, { 0.000000 0.000000 16.389000 }] Dy 3.133027 11.046388 7.070706 2.022440 Dy 2.701015 11.952867 0.900739 2.063503 Dy 2.582923 3.799312 15.265206 2.022439 Dy 3.014935 2.892833 9.095239 2.063503 Dy 8.298873 3.623538 1.123794 2.022439 Dy 8.730885 4.530017 7.293761 2.063503 Dy 8.848977 11.222162 9.318294 2.022440 Dy 8.416965 10.315683 15.488261 2.063503 P 2.952860 12.140813 13.642204 1.415184 P 3.629628 14.069270 8.969700 1.411182 P 2.763090 2.704887 5.447704 1.415185 P 2.086322 0.776430 0.775200 1.411182 P 8.479040 4.717963 10.941296 1.415184 P 7.802272 6.646420 15.613800 1.411182 P 8.668810 10.127737 2.746796 1.415184 P 9.345578 8.199280 7.419300 1.411182 H 4.560185 11.094192 13.055477 0.444172 H 5.383282 0.108374 8.753365 0.448046 H 2.654487 0.075713 11.380522 0.251677 H 10.030349 2.281784 12.186860 0.305452 H 3.830830 14.201397 13.148895 0.184891 H 2.330964 14.346884 13.560259 0.171055 H 4.428718 13.441297 11.105186 0.174825 H 3.338115 12.416943 10.638100 0.167292 H 1.014010 13.923782 10.259514 0.138859 H 1.035730 12.742064 11.285465 0.136850 H 11.362165 13.107269 13.484869 0.127946 H 9.818859 14.250387 14.738628 0.145395 H 9.164954 1.505354 14.061762 0.118012 H 11.306149 1.073344 10.777406 0.127829 H 1.155765 3.751508 4.860977 0.444172 H 0.332668 14.737326 0.558865 0.448046 H 3.061463 14.769987 3.186022 0.251677 H 7.117501 12.563916 3.992360 0.305452 H 1.885120 0.644303 4.954395 0.184891 H 3.384986 0.498816 5.365759 0.171055 H 1.287232 1.404403 2.910686 0.174825 H 2.377835 2.428757 2.443600 0.167292 H 4.701940 0.921918 2.065014 0.138859 H 4.680220 2.103636 3.090965 0.136850 H 5.785685 1.738431 5.290369 0.127946 H 7.328991 0.595313 6.544128 0.145395 H 7.982896 13.340346 5.867262 0.118011 H 5.841701 13.772356 2.582906 0.127829 H 6.871715 3.671342 11.528023 0.444172 H 6.048618 7.531224 15.830135 0.448046 H 8.777413 7.498563 13.202978 0.251677 H 1.401551 9.704634 12.396640 0.305452 H 7.601070 6.778547 11.434605 0.184891 H 9.100936 6.924034 11.023241 0.171055 H 7.003182 6.018447 13.478314 0.174825 H 8.093785 4.994093 13.945400 0.167292 H 10.417890 6.500932 14.323986 0.138859 H 10.396170 5.319214 13.298035 0.136850 H 0.069735 5.684419 11.098631 0.127946 H 1.613041 6.827537 9.844872 0.145395 H 2.266946 8.928204 10.521738 0.118012 H 0.125751 8.496194 13.806094 0.127829 H 10.276135 11.174358 3.333523 0.444172 H 11.099232 7.314476 7.635635 0.448046 H 8.370437 7.347137 5.008478 0.251677 H 4.314399 5.141066 4.202140 0.305452 H 9.546780 8.067153 3.240105 0.184891 H 8.046914 7.921666 2.828741 0.171055 H 10.144668 8.827253 5.283814 0.174825 H 9.054065 9.851607 5.750900 0.167292 H 6.729960 8.344768 6.129486 0.138859 H 6.751680 9.526486 5.103535 0.136850 H 5.646215 9.161281 2.904131 0.127946 H 4.102909 8.018163 1.650372 0.145395 H 3.449004 5.917496 2.327238 0.118012 H 5.590199 6.349506 5.611594 0.127829 C 2.944857 13.828770 13.016144 -0.430531 C 3.555321 13.361130 10.692184 -0.431231 C 1.166054 13.699612 11.190409 -0.150450 C 0.114319 14.424082 12.047554 0.079065 C 11.066079 13.940112 13.193145 -0.038330 C 10.158386 14.624499 13.956872 -0.079908 C 9.762843 1.009508 13.553703 0.138590 C 11.074082 0.754162 11.619801 0.063994 C 5.717093 10.984333 8.905783 0.490911 C 6.272684 11.352507 7.496329 0.525227 C 2.987155 12.225434 4.116917 0.516058 C 2.777952 10.734926 3.887471 0.507449 C 5.287254 10.427620 16.184138 0.509323 C 5.809692 11.849838 0.126195 0.514232 C 2.771093 1.016930 4.821644 -0.430531 C 2.160629 1.484570 2.497684 -0.431231 C 4.549896 1.146088 2.995909 -0.150450 C 5.601631 0.421618 3.853054 0.079065 C 6.081771 0.905588 4.998645 -0.038330 C 6.989464 0.221201 5.762372 -0.079908 C 7.385007 13.836192 5.359203 0.138590 C 6.073768 14.091538 3.425301 0.063994 C -0.001143 3.861367 0.711283 0.490911 C 10.875166 3.493193 15.690829 0.525227 C 2.728795 2.620266 12.311417 0.516058 C 2.937998 4.110774 12.081971 0.507449 C 0.428696 4.418080 7.989637 0.509322 C 11.338158 2.995862 8.320695 0.514232 C 8.487043 6.405920 11.567356 -0.430531 C 7.876579 5.938280 13.891316 -0.431231 C 10.265846 6.276762 13.393091 -0.150450 C 11.317581 7.001232 12.535946 0.079065 C 0.365821 6.517262 11.390355 -0.038330 C 1.273514 7.201649 10.626628 -0.079908 C 1.669057 8.432358 11.029797 0.138590 C 0.357818 8.177012 12.963699 0.063994 C 5.714807 3.561483 15.677717 0.490911 C 5.159216 3.929657 0.698171 0.525227 C 8.444745 4.802584 4.077583 0.516057 C 8.653948 3.312076 4.307029 0.507449 C 6.144646 3.004770 8.399363 0.509323 C 5.622208 4.426988 8.068305 0.514232 C 8.660807 8.439780 3.372856 -0.430531 C 9.271271 8.907420 5.696816 -0.431232 C 6.882004 8.568938 5.198591 -0.150450 C 5.830269 7.844468 4.341446 0.079065 C 5.350129 8.328438 3.195855 -0.038330 C 4.442436 7.644051 2.432128 -0.079908 C 4.046893 6.413342 2.835297 0.138591 C 5.358132 6.668688 4.769199 0.063994 C 0.001143 11.284217 7.483217 0.490911 C 0.556734 10.916043 8.892671 0.525227 C 8.703105 10.043116 12.272083 0.516057 C 8.493902 11.533624 12.501529 0.507449 C 11.003204 11.840930 0.204863 0.509322 C 0.093742 10.418712 16.262805 0.514232 N 2.560746 14.030671 11.542773 0.104427 N 10.244126 1.484570 12.424501 -0.119057 N 3.155204 0.815029 3.348273 0.104427 N 6.903724 13.361130 4.230001 -0.119057 N 8.871154 6.607821 13.040727 0.104427 N 1.187774 8.907420 12.158999 -0.119057 N 8.276696 8.237879 4.846227 0.104427 N 4.528176 5.938280 3.964499 -0.119057 O 2.069174 11.340630 12.845698 -0.789339 O 2.656774 12.318962 15.066408 -0.866832 O 4.472159 11.719196 13.578286 -0.686786 O 2.981440 0.576013 9.035256 -0.841538 O 3.006590 13.131022 8.020777 -0.834089 O 5.147785 14.170221 8.704198 -0.702117 O 4.490450 10.783916 9.040172 -0.608232 O 6.561911 10.938312 9.838317 -0.597908 O 7.458172 11.572223 7.424217 -0.575582 O 5.391284 11.307970 6.576906 -0.653416 O 3.110620 12.614391 5.278897 -0.567943 O 2.965435 12.894975 3.064743 -0.619254 O 2.608760 10.334092 2.723852 -0.570639 O 2.868264 9.986702 4.921617 -0.663650 O 6.074912 9.655643 15.607245 -0.654564 O 4.130345 10.152974 0.131112 -0.606002 O 4.979736 12.577277 0.727672 -0.638212 O 6.955168 12.112607 16.164471 -0.578274 O 3.646776 3.505070 4.651198 -0.789339 O 3.059176 2.526738 6.871908 -0.866832 O 1.243791 3.126504 5.383787 -0.686786 O 2.734510 14.269687 0.840756 -0.841538 O 2.709360 1.714678 16.215277 -0.834089 O 0.568165 0.675479 0.509698 -0.702117 O 1.225500 4.061784 0.845672 -0.608232 O 10.585939 3.907388 1.643817 -0.597908 O 9.689678 3.273477 15.618717 -0.575583 O 0.324666 3.537730 14.771406 -0.653416 O 2.605330 2.231309 13.473397 -0.567943 O 2.750515 1.950725 11.259243 -0.619255 O 3.107190 4.511608 10.918352 -0.570640 O 2.847686 4.858998 13.116117 -0.663650 O 11.072938 5.190057 7.412745 -0.654564 O 1.585605 4.692726 8.325612 -0.606002 O 0.736214 2.268423 8.922172 -0.638212 O 10.192682 2.733093 7.969971 -0.578274 O 9.362726 3.917780 11.737802 -0.789339 O 8.775126 4.896112 9.517092 -0.866832 O 6.959741 4.296346 11.005213 -0.686786 O 8.450460 7.998863 15.548244 -0.841538 O 8.425310 5.708172 0.173723 -0.834089 O 6.284115 6.747371 15.879302 -0.702117 O 6.941450 3.361066 15.543328 -0.608232 O 4.869989 3.515462 14.745183 -0.597908 O 3.973728 4.149373 0.770283 -0.575583 O 6.040616 3.885120 1.617594 -0.653416 O 8.321280 5.191541 2.915603 -0.567943 O 8.466465 5.472125 5.129757 -0.619255 O 8.823140 2.911242 5.470648 -0.570640 O 8.563636 2.563852 3.272883 -0.663650 O 5.356988 2.232793 8.976255 -0.654564 O 7.301555 2.730124 8.063388 -0.606002 O 6.452164 5.154427 7.466828 -0.638212 O 4.476732 4.689757 8.419029 -0.578274 O 7.785124 10.927920 3.543302 -0.789339 O 8.372724 9.949588 1.322592 -0.866832 O 10.188109 10.549354 2.810714 -0.686786 O 8.697390 6.846837 7.353744 -0.841538 O 8.722540 9.137528 8.368223 -0.834089 O 10.863735 8.098329 7.684802 -0.702117 O 10.206400 11.484634 7.348828 -0.608232 O 0.845961 11.330238 6.550683 -0.597907 O 1.742222 10.696327 8.964783 -0.575583 O 11.107234 10.960580 9.812094 -0.653416 O 8.826570 9.654159 11.110103 -0.567943 O 8.681385 9.373575 13.324257 -0.619255 O 8.324710 11.934458 13.665148 -0.570640 O 8.584214 12.281848 11.467383 -0.663650 O 0.358962 12.612907 0.781755 -0.654564 O 9.846295 12.115576 16.257888 -0.606002 O 10.695686 9.691273 15.661328 -0.638212 O 1.239218 10.155943 0.224529 -0.578274 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 Dy 3.133027 11.046388 7.070706 2.022440 104.919144 0.23003454E+04 0.72921401E+05 14.555777 12.873012 2.402369 2.509555 0.999946 71.991787 163.665358 0.715230 0.270146 -1.333782 -0.007317 0.017512 -0.000422 0.018984 -0.016284 -0.030283 -0.009967 -0.388792 -0.409733 -0.162846 -0.100709 0.263556 16.022663 19.575275 0.542624 -0.913727 11.162395 1.222912 17.330319 -0.000004 2 Dy 2.701015 11.952867 0.900739 2.063503 141.236342 0.31107077E+04 0.10536300E+06 17.454101 14.790584 2.418722 2.517106 0.999859 71.595087 163.258614 0.685700 0.263720 -1.354249 0.006310 0.050919 -0.055978 0.075935 0.012725 -0.002428 -0.006534 -0.150929 0.015575 -0.079168 0.004584 0.074584 19.958872 20.448429 -0.400995 1.871295 15.612066 -0.357330 23.816120 -0.000003 3 Dy 2.582923 3.799312 15.265206 2.022439 104.919246 0.23003481E+04 0.72921510E+05 14.555789 12.873022 2.402369 2.509555 0.999946 71.991794 163.665413 0.715229 0.270146 -1.333782 0.007317 -0.017512 -0.000422 0.018984 -0.016284 0.030283 0.009967 -0.388792 -0.409733 -0.162846 -0.100709 0.263556 16.022677 19.575294 0.542625 0.913727 11.162404 -1.222913 17.330333 -0.000004 4 Dy 3.014935 2.892833 9.095239 2.063503 141.236273 0.31107058E+04 0.10536292E+06 17.454095 14.790579 2.418721 2.517106 0.999859 71.595076 163.258571 0.685701 0.263720 -1.354249 -0.006310 -0.050919 -0.055978 0.075935 0.012725 0.002428 0.006534 -0.150929 0.015576 -0.079168 0.004584 0.074584 19.958865 20.448422 -0.400994 -1.871294 15.612059 0.357328 23.816112 -0.000003 5 Dy 8.298873 3.623538 1.123794 2.022439 104.919218 0.23003473E+04 0.72921479E+05 14.555786 12.873019 2.402369 2.509555 0.999946 71.991793 163.665400 0.715229 0.270146 -1.333782 0.007317 0.017512 0.000422 0.018984 0.016284 -0.030283 0.009967 -0.388792 -0.409733 -0.162846 -0.100709 0.263556 16.022673 19.575289 -0.542624 -0.913727 11.162401 -1.222913 17.330329 -0.000004 6 Dy 8.730885 4.530017 7.293761 2.063503 141.236263 0.31107055E+04 0.10536291E+06 17.454093 14.790577 2.418721 2.517106 0.999859 71.595079 163.258572 0.685701 0.263720 -1.354249 -0.006310 0.050919 0.055978 0.075935 -0.012725 -0.002428 0.006534 -0.150929 0.015576 -0.079167 0.004584 0.074584 19.958863 20.448420 0.400994 1.871293 15.612058 0.357328 23.816110 -0.000004 7 Dy 8.848977 11.222162 9.318294 2.022440 104.919184 0.23003465E+04 0.72921444E+05 14.555782 12.873016 2.402369 2.509555 0.999946 71.991790 163.665381 0.715229 0.270146 -1.333782 -0.007317 -0.017512 0.000422 0.018984 0.016284 0.030283 -0.009967 -0.388792 -0.409733 -0.162846 -0.100709 0.263556 16.022668 19.575282 -0.542624 0.913727 11.162399 1.222913 17.330325 -0.000004 8 Dy 8.416965 10.315683 15.488261 2.063503 141.236290 0.31107063E+04 0.10536294E+06 17.454096 14.790580 2.418721 2.517106 0.999859 71.595082 163.258588 0.685701 0.263720 -1.354249 0.006310 -0.050919 0.055978 0.075935 -0.012725 0.002428 -0.006534 -0.150929 0.015576 -0.079168 0.004584 0.074583 19.958866 20.448423 0.400995 -1.871294 15.612061 -0.357329 23.816113 -0.000004 9 P 2.952860 12.140813 13.642204 1.415184 58.627185 0.10563723E+04 0.30416068E+05 11.865290 10.066046 0.523404 1.978399 0.999730 44.532057 133.044226 0.591409 0.359693 -1.125339 0.037147 -0.048697 0.081230 0.101733 0.001879 0.031665 0.011650 0.079784 -0.188148 -0.071727 -0.006853 0.078580 12.904584 11.438050 -0.305691 1.969991 11.179065 -0.587570 16.096637 0.000010 10 P 3.629628 14.069270 8.969700 1.411182 61.332088 0.10896188E+04 0.31679092E+05 12.411485 10.369668 0.510042 1.975536 0.999699 45.091751 136.237077 0.569274 0.370072 -1.115186 0.017020 0.010778 -0.114497 0.116256 -0.041933 0.006694 -0.023285 0.109474 -0.091474 -0.065464 -0.020416 0.085880 13.721668 11.331645 -0.107308 -1.621737 16.054045 1.857406 13.779314 0.000008 11 P 2.763090 2.704887 5.447704 1.415185 58.627178 0.10563721E+04 0.30416060E+05 11.865289 10.066046 0.523403 1.978399 0.999730 44.532055 133.044226 0.591409 0.359693 -1.125339 -0.037147 0.048697 0.081230 0.101733 0.001879 -0.031665 -0.011651 0.079784 -0.188147 -0.071727 -0.006854 0.078580 12.904584 11.438052 -0.305691 -1.969995 11.179065 0.587571 16.096637 0.000010 12 P 2.086322 0.776430 0.775200 1.411182 61.332083 0.10896187E+04 0.31679086E+05 12.411485 10.369668 0.510041 1.975536 0.999699 45.091750 136.237077 0.569274 0.370072 -1.115186 -0.017020 -0.010778 -0.114497 0.116256 -0.041933 -0.006694 0.023285 0.109474 -0.091475 -0.065463 -0.020417 0.085880 13.721668 11.331645 -0.107308 1.621737 16.054045 -1.857406 13.779313 0.000008 13 P 8.479040 4.717963 10.941296 1.415184 58.627188 0.10563723E+04 0.30416068E+05 11.865290 10.066046 0.523403 1.978399 0.999730 44.532060 133.044237 0.591409 0.359693 -1.125339 -0.037147 -0.048697 -0.081230 0.101733 -0.001879 0.031665 -0.011651 0.079784 -0.188148 -0.071727 -0.006853 0.078580 12.904585 11.438052 0.305691 1.969995 11.179065 0.587571 16.096638 0.000010 14 P 7.802272 6.646420 15.613800 1.411182 61.332084 0.10896187E+04 0.31679087E+05 12.411485 10.369668 0.510041 1.975536 0.999699 45.091750 136.237077 0.569274 0.370072 -1.115186 -0.017020 0.010778 0.114497 0.116256 0.041933 0.006694 0.023285 0.109474 -0.091475 -0.065464 -0.020416 0.085880 13.721668 11.331645 0.107308 -1.621737 16.054044 -1.857406 13.779314 0.000008 15 P 8.668810 10.127737 2.746796 1.415184 58.627185 0.10563723E+04 0.30416068E+05 11.865289 10.066046 0.523404 1.978399 0.999730 44.532056 133.044217 0.591409 0.359693 -1.125339 0.037147 0.048697 -0.081230 0.101733 -0.001879 -0.031665 0.011651 0.079784 -0.188148 -0.071727 -0.006853 0.078580 12.904583 11.438049 0.305690 -1.969991 11.179064 -0.587570 16.096636 0.000010 16 P 9.345578 8.199280 7.419300 1.411182 61.332082 0.10896187E+04 0.31679086E+05 12.411484 10.369668 0.510041 1.975536 0.999699 45.091749 136.237072 0.569274 0.370072 -1.115186 0.017020 -0.010778 0.114497 0.116256 0.041933 -0.006694 -0.023285 0.109474 -0.091474 -0.065464 -0.020416 0.085880 13.721667 11.331645 0.107309 1.621737 16.054044 1.857406 13.779314 0.000008 17 H 4.560185 11.094192 13.055477 0.444172 0.402874 0.24341971E+01 0.18057107E+02 0.973932 0.974818 -1.246973 2.492429 0.999967 1.958356 5.041794 0.564015 1.463939 -0.673774 0.013505 -0.022099 -0.012352 0.028694 -0.006416 -0.002543 0.013633 -0.009040 -0.005384 -0.012764 -0.005199 0.017963 0.964167 0.918882 -0.083757 -0.032972 1.003155 0.106850 0.970462 0.000001 18 H 5.383282 0.108374 8.753365 0.448046 0.354133 0.20201470E+01 0.14543605E+02 0.941545 0.924454 -1.292135 2.452898 0.999970 2.118227 5.673003 0.536288 1.586424 -0.649457 0.012014 0.011479 -0.001576 0.016691 0.002079 -0.001527 -0.001471 0.010582 -0.007455 -0.005033 -0.002221 0.007254 0.945978 0.886638 0.125717 -0.025350 1.121488 -0.014222 0.829809 0.000001 19 H 2.654487 0.075713 11.380522 0.251677 0.587596 0.38628870E+01 0.32606860E+02 1.305320 1.261906 -1.087269 2.431919 0.998381 3.086061 8.864134 0.469392 1.545870 -0.655596 0.008062 0.029696 -0.006482 0.031446 0.000228 0.003258 -0.000180 0.019474 -0.003855 -0.009103 -0.002126 0.011229 1.332818 1.104040 0.045114 -0.026432 1.752707 -0.087970 1.141706 -0.000000 20 H 10.030349 2.281784 12.186860 0.305452 0.526999 0.29745747E+01 0.23253841E+02 1.162586 1.069931 -1.084869 2.465152 0.999963 2.567360 6.837045 0.542898 1.443173 -0.674614 -0.001532 0.025926 -0.005001 0.026449 0.001297 -0.010803 0.001013 -0.003278 0.018942 -0.011652 -0.001257 0.012909 1.218048 1.002459 -0.248137 0.046779 1.641384 -0.197355 1.010301 0.000001 21 H 3.830830 14.201397 13.148895 0.184891 0.853460 0.64570974E+01 0.59745047E+02 1.477241 1.481360 -0.726495 2.579112 0.999931 2.926581 7.808083 0.519429 1.274427 -0.713698 0.028829 0.014656 0.013981 0.035233 0.009109 0.006460 -0.001976 0.022778 0.030782 -0.020257 0.004694 0.015563 1.462545 1.708520 0.128759 0.098169 1.342650 0.024565 1.336466 0.000001 22 H 2.330964 14.346884 13.560259 0.171055 0.842361 0.64681991E+01 0.61420723E+02 1.586443 1.577153 -1.319671 2.279737 0.994719 3.575842 10.504846 0.447279 1.442101 -0.674549 -0.009204 0.016450 0.025246 0.031507 -0.003517 -0.000633 0.005655 0.012447 0.046242 -0.015767 -0.000790 0.016557 1.582916 1.612183 -0.204842 -0.205847 1.520404 0.161272 1.616159 -0.000000 23 H 4.428718 13.441297 11.105186 0.174825 0.923458 0.71972797E+01 0.69018008E+02 1.603832 1.599942 -0.881444 2.495734 0.999101 3.201476 8.944115 0.478896 1.333740 -0.699566 0.030169 -0.000663 0.011994 0.032472 -0.001884 0.002515 0.013786 0.013242 -0.030029 -0.020531 0.008598 0.011933 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14.737326 0.558865 0.448046 0.354134 0.20201493E+01 0.14543624E+02 0.941545 0.924455 -1.292135 2.452898 0.999970 2.118228 5.673006 0.536288 1.586423 -0.649457 -0.012014 -0.011479 -0.001576 0.016691 0.002079 0.001527 0.001472 0.010582 -0.007455 -0.005033 -0.002221 0.007254 0.945979 0.886639 0.125717 0.025350 1.121488 0.014222 0.829809 0.000001 33 H 3.061463 14.769987 3.186022 0.251677 0.587596 0.38628862E+01 0.32606853E+02 1.305320 1.261906 -1.087269 2.431919 0.998381 3.086061 8.864135 0.469392 1.545871 -0.655596 -0.008062 -0.029696 -0.006482 0.031446 0.000228 -0.003258 0.000180 0.019474 -0.003855 -0.009103 -0.002126 0.011229 1.332818 1.104040 0.045114 0.026432 1.752707 0.087970 1.141706 -0.000000 34 H 7.117501 12.563916 3.992360 0.305452 0.526999 0.29745766E+01 0.23253857E+02 1.162586 1.069931 -1.084869 2.465152 0.999963 2.567360 6.837042 0.542898 1.443171 -0.674614 0.001532 -0.025926 -0.005001 0.026449 0.001297 0.010803 -0.001013 -0.003278 0.018942 -0.011652 -0.001257 0.012909 1.218048 1.002459 -0.248137 -0.046779 1.641383 0.197355 1.010300 0.000001 35 H 1.885120 0.644303 4.954395 0.184891 0.853460 0.64570988E+01 0.59745069E+02 1.477242 1.481360 -0.726495 2.579112 0.999931 2.926581 7.808086 0.519429 1.274428 -0.713697 -0.028829 -0.014656 0.013981 0.035233 0.009109 -0.006460 0.001976 0.022778 0.030782 -0.020257 0.004694 0.015563 1.462546 1.708521 0.128759 -0.098169 1.342651 -0.024565 1.336466 0.000001 36 H 3.384986 0.498816 5.365759 0.171055 0.842360 0.64681952E+01 0.61420680E+02 1.586443 1.577153 -1.319670 2.279737 0.994719 3.575841 10.504844 0.447279 1.442102 -0.674549 0.009204 -0.016450 0.025246 0.031507 -0.003517 0.000633 -0.005655 0.012447 0.046242 -0.015767 -0.000790 0.016557 1.582916 1.612183 -0.204842 0.205847 1.520404 -0.161272 1.616159 -0.000000 37 H 1.287232 1.404403 2.910686 0.174825 0.923458 0.71972848E+01 0.69018070E+02 1.603833 1.599942 -0.881445 2.495734 0.999101 3.201477 8.944119 0.478896 1.333740 -0.699566 -0.030168 0.000663 0.011994 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1.048879 0.72118328E+01 0.68741104E+02 1.686553 1.554862 -0.840947 2.488885 0.999565 3.302484 9.003913 0.511171 1.257098 -0.714655 0.033840 -0.019685 0.031930 0.050519 -0.005816 0.015034 0.007837 0.004579 0.005595 -0.019249 0.002467 0.016782 1.742716 1.739837 -0.409393 0.367776 1.817092 -0.365479 1.671217 0.000000 44 H 5.841701 13.772356 2.582906 0.127829 0.975739 0.69009273E+01 0.65876360E+02 1.676033 1.573980 -1.047343 2.389481 0.998145 3.507264 9.968749 0.476608 1.346239 -0.693781 -0.010944 -0.010418 -0.041706 0.044359 -0.010021 0.004184 -0.001695 -0.004184 0.007936 -0.011903 0.001037 0.010866 1.708827 1.397986 0.019237 0.226613 1.579784 0.392076 2.148710 -0.000000 45 H 6.871715 3.671342 11.528023 0.444172 0.402874 0.24341985E+01 0.18057119E+02 0.973933 0.974819 -1.246973 2.492429 0.999967 1.958356 5.041794 0.564015 1.463939 -0.673774 -0.013505 -0.022099 0.012352 0.028694 0.006416 -0.002543 -0.013633 -0.009040 -0.005384 -0.012764 -0.005199 0.017963 0.964167 0.918883 0.083757 -0.032972 1.003155 -0.106851 0.970462 0.000001 46 H 6.048618 7.531224 15.830135 0.448046 0.354133 0.20201473E+01 0.14543607E+02 0.941545 0.924454 -1.292135 2.452898 0.999970 2.118227 5.673004 0.536288 1.586424 -0.649457 -0.012014 0.011479 0.001576 0.016691 -0.002079 -0.001527 0.001471 0.010582 -0.007455 -0.005033 -0.002221 0.007254 0.945979 0.886639 -0.125717 -0.025350 1.121488 0.014222 0.829809 0.000001 47 H 8.777413 7.498563 13.202978 0.251677 0.587597 0.38628903E+01 0.32606893E+02 1.305321 1.261906 -1.087269 2.431919 0.998381 3.086062 8.864136 0.469393 1.545869 -0.655596 -0.008062 0.029696 0.006482 0.031446 -0.000228 0.003258 0.000180 0.019474 -0.003855 -0.009103 -0.002126 0.011229 1.332818 1.104040 -0.045114 -0.026432 1.752708 0.087970 1.141706 -0.000000 48 H 1.401551 9.704634 12.396640 0.305452 0.526999 0.29745760E+01 0.23253852E+02 1.162586 1.069931 -1.084869 2.465152 0.999963 2.567360 6.837043 0.542898 1.443172 -0.674614 0.001532 0.025926 0.005001 0.026449 -0.001297 -0.010803 -0.001013 -0.003278 0.018942 -0.011652 -0.001257 0.012909 1.218048 1.002459 0.248137 0.046779 1.641383 0.197355 1.010301 0.000001 49 H 7.601070 6.778547 11.434605 0.184891 0.853460 0.64570973E+01 0.59745044E+02 1.477241 1.481359 -0.726495 2.579112 0.999931 2.926581 7.808082 0.519430 1.274427 -0.713698 -0.028829 0.014655 -0.013981 0.035233 -0.009109 0.006460 0.001976 0.022778 0.030782 -0.020257 0.004694 0.015563 1.462545 1.708520 -0.128759 0.098169 1.342650 -0.024565 1.336466 0.000001 50 H 9.100936 6.924034 11.023241 0.171055 0.842360 0.64681952E+01 0.61420679E+02 1.586443 1.577153 -1.319671 2.279737 0.994719 3.575841 10.504844 0.447279 1.442102 -0.674549 0.009204 0.016450 -0.025246 0.031507 0.003517 -0.000633 -0.005655 0.012447 0.046242 -0.015767 -0.000790 0.016557 1.582916 1.612183 0.204842 -0.205847 1.520404 -0.161272 1.616159 -0.000000 51 H 7.003182 6.018447 13.478314 0.174825 0.923458 0.71972851E+01 0.69018071E+02 1.603833 1.599942 -0.881445 2.495734 0.999101 3.201477 8.944118 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9.691273 15.661328 -0.638212 41.488290 0.60620648E+03 0.14998117E+05 9.456841 7.613557 0.399830 2.153242 0.998037 28.935782 76.846971 0.690405 0.358580 -1.140751 0.085746 -0.034675 0.045101 0.102902 0.078946 -0.000424 -0.011164 0.059660 0.155682 -0.110833 0.048075 0.062758 10.756579 13.003459 4.315794 3.268419 10.068014 3.552698 9.198265 -0.000006 208 O 1.239218 10.155943 0.224529 -0.578274 38.248548 0.55040609E+03 0.13350496E+05 9.059256 7.342696 0.161924 2.086341 0.997274 28.424556 75.811098 0.687437 0.367332 -1.128990 -0.053642 -0.067765 -0.013530 0.087479 0.018201 0.000358 -0.066883 0.152357 0.167437 -0.130038 0.048843 0.081196 10.175424 16.508321 0.059837 3.587648 6.566273 0.061879 7.451678 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000163 The total net atomic charge of the unit cell is -0.000006 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= 21988 The rms potential error without charges in kcal/mol is= 9.26045 The rms potential error with partial charges in kcal/mol is= 3.14670 The RRMSE value at monopole order= 0.33980 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.14279 The RRMSE value at monopole order with cloud penetration is= 0.33938 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.20085 The RRMSE value at dipole order= 0.12967 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.19068 The RRMSE value at dipole order with cloud penetration= 0.12858 ****************************************************** 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.