76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.889400 0.000000 0.000000 }, { 4.658378 9.842690 0.000000 }, { 4.855822 3.074031 18.822474 }] Er 8.067431 2.766642 1.567912 2.013413 Er 12.023815 5.271274 7.843325 2.013414 Er 12.336169 10.150079 17.254562 2.013414 Er 8.379785 7.645447 10.979149 2.013415 H 4.984941 3.916831 5.185592 0.136615 H 5.978440 5.379908 8.786331 0.137229 H 8.848718 4.392631 6.164360 0.129408 H 12.302843 8.549508 4.225645 0.136615 H 10.555391 8.277396 0.624906 0.137229 H 10.219892 5.260667 3.246877 0.129408 H 15.418659 8.999890 13.636882 0.136615 H 14.425160 7.536813 10.036143 0.137229 H 11.554882 8.524090 12.658114 0.129408 H 8.100757 4.367213 14.596829 0.136615 H 9.848209 4.639325 18.197568 0.137229 H 10.183708 7.656054 15.575597 0.129408 C 7.381552 3.603077 4.090124 0.594348 C 3.801389 4.827562 7.368999 0.610019 C 8.635305 5.406010 8.590577 0.678227 C 6.971282 4.052019 5.452871 -0.009934 C 5.638249 4.166345 5.797322 -0.097004 C 5.258150 4.646795 7.039605 -0.014796 C 6.228805 5.046198 7.954378 -0.098664 C 7.571897 4.946511 7.621220 -0.045975 C 7.947240 4.456156 6.384583 -0.101181 C 11.561191 6.249043 5.321113 0.594348 C 11.985965 10.008897 2.042238 0.610020 C 9.395217 5.887080 0.820660 0.678228 C 11.330912 6.811930 3.958366 -0.009934 C 11.797833 8.065737 3.613915 -0.097005 C 11.526168 8.614832 2.371632 -0.014796 C 10.749920 7.908338 1.456859 -0.098664 C 10.265463 6.651702 1.790017 -0.045977 C 10.548116 6.102669 3.026654 -0.101179 C 13.022048 9.313644 14.732350 0.594349 C 16.602211 8.089159 11.453475 0.610019 C 11.768295 7.510711 10.231897 0.678227 C 13.432318 8.864702 13.369603 -0.009934 C 14.765351 8.750376 13.025152 -0.097004 C 15.145450 8.269926 11.782869 -0.014797 C 14.174795 7.870523 10.868096 -0.098664 C 12.831703 7.970210 11.201254 -0.045975 C 12.456360 8.460565 12.437891 -0.101180 C 8.842409 6.667678 13.501361 0.594348 C 8.417635 2.907824 16.780236 0.610018 C 11.008383 7.029641 18.001814 0.678227 C 9.072688 6.104791 14.864108 -0.009935 C 8.605767 4.850984 15.208559 -0.097004 C 8.877432 4.301889 16.450842 -0.014796 C 9.653680 5.008383 17.365615 -0.098665 C 10.138137 6.265019 17.032457 -0.045975 C 9.855484 6.814052 15.795820 -0.101180 O 6.495028 3.411353 3.205467 -0.612420 O 8.592013 3.415291 3.832256 -0.613890 O 13.829889 4.351496 6.593513 -0.668618 O 14.334201 5.411135 8.392941 -0.653071 O 8.281352 5.705854 9.757571 -0.649296 O 9.819013 5.467382 8.170836 -0.734412 O 12.113733 6.968335 6.205770 -0.612420 O 11.213104 5.074601 5.578981 -0.613890 O 8.126177 0.740699 2.817724 -0.668618 O 6.952653 0.738165 1.018296 -0.653070 O 14.131434 9.409312 18.476140 -0.649296 O 8.833365 4.843407 1.240401 -0.734412 O 13.908572 9.505368 15.617007 -0.612420 O 11.811587 9.501430 14.990218 -0.613890 O 6.573711 8.565225 12.228961 -0.668618 O 6.069399 7.505586 10.429533 -0.653071 O 12.122248 7.210867 9.064903 -0.649296 O 10.584587 7.449339 10.651638 -0.734412 O 8.289867 5.948386 12.616704 -0.612420 O 9.190496 7.842120 13.243493 -0.613890 O 12.277423 12.176022 16.004750 -0.668618 O 13.450947 12.178556 17.804178 -0.653071 O 6.272166 3.507409 0.346334 -0.649295 O 11.570235 8.073314 17.582073 -0.734412 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 Er 8.067431 2.766642 1.567912 2.013413 91.363540 0.18386825E+04 0.55326688E+05 13.678836 11.648922 2.197251 2.467963 0.999945 68.661008 154.020753 0.735499 0.276755 -1.320605 0.009388 0.022927 -0.009074 0.026384 -0.056541 -0.074048 0.037913 0.276518 -0.155572 -0.132257 -0.068522 0.200780 16.443018 10.812234 4.051552 -0.063992 23.749606 -1.416235 14.767213 -0.000001 2 Er 12.023815 5.271274 7.843325 2.013414 91.363386 0.18386784E+04 0.55326529E+05 13.678821 11.648908 2.197252 2.467963 0.999945 68.660957 154.020579 0.735500 0.276755 -1.320605 -0.024745 0.001314 0.009074 0.026389 0.071073 0.002593 -0.083148 -0.262762 -0.155570 -0.132257 -0.068521 0.200778 16.443002 24.515219 -2.433851 -1.307487 10.046591 0.548014 14.767195 0.000001 3 Er 12.336169 10.150079 17.254562 2.013414 91.363162 0.18386732E+04 0.55326333E+05 13.678794 11.648888 2.197254 2.467964 0.999945 68.660935 154.020449 0.735501 0.276755 -1.320606 -0.009393 -0.022927 0.009071 0.026385 -0.056543 -0.074048 0.037913 0.276515 -0.155571 -0.132256 -0.068523 0.200779 16.442966 10.812202 4.051536 -0.063995 23.749538 -1.416242 14.767160 -0.000002 4 Er 8.379785 7.645447 10.979149 2.013415 91.363428 0.18386790E+04 0.55326553E+05 13.678825 11.648910 2.197249 2.467963 0.999945 68.660957 154.020582 0.735500 0.276755 -1.320605 0.024746 -0.001314 -0.009073 0.026390 0.071074 0.002592 -0.083147 -0.262760 -0.155571 -0.132256 -0.068521 0.200778 16.443012 24.515245 -2.433851 -1.307485 10.046595 0.548011 14.767194 0.000000 5 H 4.984941 3.916831 5.185592 0.136615 1.086165 0.79491167E+01 0.77116817E+02 1.682635 1.601621 -1.104699 2.376330 0.997146 3.260812 8.774938 0.521728 1.210129 -0.726340 -0.030202 -0.010903 -0.027139 0.042043 0.002781 0.009804 0.004682 0.008679 0.001704 -0.008770 -0.004951 0.013722 1.707554 1.908203 0.097175 0.252835 1.397380 0.212328 1.817079 0.000007 6 H 5.978440 5.379908 8.786331 0.137229 1.114487 0.79724428E+01 0.78240732E+02 1.775885 1.650747 -1.298362 2.283501 0.994397 3.476828 9.748485 0.486927 1.281743 -0.708279 -0.012572 0.014368 0.038465 0.042942 -0.001840 -0.005224 0.001147 0.002198 0.031895 -0.007660 -0.004770 0.012430 1.842477 1.742252 -0.101211 -0.186170 1.528377 0.408015 2.256800 0.000002 7 H 8.848718 4.392631 6.164360 0.129408 1.116782 0.81064805E+01 0.80271894E+02 1.802168 1.681107 -1.376324 2.235451 0.993723 3.661070 10.473678 0.473135 1.307343 -0.701419 0.037384 -0.003514 -0.012254 0.039498 -0.005128 -0.004098 0.000449 0.004335 -0.008723 -0.005921 -0.002334 0.008255 1.868141 2.467593 0.068771 -0.217242 1.424784 0.087726 1.712048 0.000002 8 H 12.302843 8.549508 4.225645 0.136615 1.086159 0.79490531E+01 0.77116000E+02 1.682624 1.601611 -1.104691 2.376334 0.997146 3.260798 8.774872 0.521731 1.210125 -0.726341 0.022775 0.022635 0.027139 0.042043 0.005119 0.008427 0.006859 -0.001201 0.001704 -0.008771 -0.004951 0.013722 1.707543 1.566003 0.259126 0.300077 1.739559 0.137699 1.817066 0.000008 9 H 10.555391 8.277396 0.624906 0.137229 1.114485 0.79724260E+01 0.78240522E+02 1.775883 1.650745 -1.298360 2.283502 0.994397 3.476824 9.748469 0.486927 1.281743 -0.708279 -0.007609 0.017509 -0.038465 0.042942 -0.000317 -0.001198 -0.005212 -0.004240 0.031895 -0.007660 -0.004771 0.012430 1.842474 1.489245 0.018533 0.289153 1.781381 -0.342819 2.256796 0.000002 10 H 10.219892 5.260667 3.246877 0.129408 1.116781 0.81064752E+01 0.80271827E+02 1.802167 1.681107 -1.376322 2.235452 0.993723 3.661068 10.473671 0.473135 1.307343 -0.701419 -0.012816 -0.035294 0.012254 0.039498 -0.001575 -0.001348 -0.003896 -0.010679 -0.008723 -0.005921 -0.002334 0.008255 1.868141 1.668805 0.446822 -0.013640 2.223570 -0.233889 1.712047 0.000002 11 H 15.418659 8.999890 13.636882 0.136615 1.086164 0.79491067E+01 0.77116670E+02 1.682631 1.601618 -1.104699 2.376330 0.997146 3.260810 8.774920 0.521730 1.210126 -0.726341 0.030202 0.010903 0.027139 0.042043 0.002781 0.009804 0.004682 0.008679 0.001704 -0.008770 -0.004951 0.013722 1.707550 1.908198 0.097175 0.252834 1.397377 0.212327 1.817075 0.000008 12 H 14.425160 7.536813 10.036143 0.137229 1.114481 0.79723896E+01 0.78240064E+02 1.775878 1.650741 -1.298357 2.283503 0.994397 3.476817 9.748439 0.486928 1.281742 -0.708279 0.012572 -0.014367 -0.038465 0.042942 -0.001840 -0.005224 0.001147 0.002198 0.031895 -0.007660 -0.004771 0.012430 1.842468 1.742245 -0.101210 -0.186169 1.528371 0.408012 2.256789 0.000002 13 H 11.554882 8.524090 12.658114 0.129408 1.116781 0.81064703E+01 0.80271759E+02 1.802166 1.681105 -1.376323 2.235452 0.993723 3.661067 10.473664 0.473136 1.307343 -0.701420 -0.037384 0.003514 0.012254 0.039498 -0.005128 -0.004098 0.000449 0.004335 -0.008724 -0.005921 -0.002334 0.008255 1.868140 2.467590 0.068770 -0.217242 1.424783 0.087726 1.712046 0.000002 14 H 8.100757 4.367213 14.596829 0.136615 1.086165 0.79491142E+01 0.77116778E+02 1.682633 1.601620 -1.104699 2.376330 0.997146 3.260811 8.774931 0.521729 1.210128 -0.726340 -0.022775 -0.022635 -0.027139 0.042043 0.005119 0.008427 0.006859 -0.001201 0.001704 -0.008771 -0.004951 0.013722 1.707553 1.566012 0.259128 0.300079 1.739569 0.137700 1.817077 0.000008 15 H 9.848209 4.639325 18.197568 0.137229 1.114491 0.79724805E+01 0.78241209E+02 1.775890 1.650752 -1.298365 2.283499 0.994397 3.476837 9.748523 0.486926 1.281744 -0.708279 0.007609 -0.017510 0.038465 0.042942 -0.000317 -0.001198 -0.005212 -0.004240 0.031895 -0.007660 -0.004771 0.012430 1.842482 1.489251 0.018533 0.289155 1.781388 -0.342821 2.256807 0.000002 16 H 10.183708 7.656054 15.575597 0.129408 1.116781 0.81064696E+01 0.80271741E+02 1.802165 1.681105 -1.376323 2.235452 0.993723 3.661065 10.473653 0.473136 1.307341 -0.701420 0.012816 0.035294 -0.012254 0.039498 -0.001575 -0.001348 -0.003896 -0.010679 -0.008723 -0.005921 -0.002334 0.008255 1.868139 1.668803 0.446821 -0.013640 2.223568 -0.233888 1.712045 0.000002 17 C 7.381552 3.603077 4.090124 0.594348 23.794771 0.25575654E+03 0.53088761E+04 7.620168 5.644146 0.013529 2.058386 0.999656 22.239198 61.690310 0.631727 0.467090 -1.025720 0.008893 -0.015067 -0.032317 0.036749 0.021912 0.024772 -0.061687 -0.108190 -0.260554 -0.114376 -0.003404 0.117780 9.242387 8.234803 -0.428998 -1.520910 5.509438 3.328544 13.982921 0.000009 18 C 3.801389 4.827562 7.368999 0.610019 24.696415 0.24751777E+03 0.51118828E+04 7.854186 5.579426 -0.077851 2.026294 0.999639 22.351886 62.478900 0.628822 0.471633 -1.020057 -0.032472 0.021438 -0.001119 0.038926 0.004239 0.032564 -0.054478 -0.200278 0.081335 -0.122174 0.002517 0.119657 9.907608 16.213902 -1.511443 -1.665960 5.432304 2.117773 8.076618 0.000011 19 C 8.635305 5.406010 8.590577 0.678227 24.873922 0.23588214E+03 0.48271560E+04 7.916648 5.505143 -0.251255 1.984564 0.999037 21.746676 61.080803 0.621207 0.481807 -1.011713 0.065118 0.006577 0.050753 0.082822 -0.014261 -0.019989 -0.081798 -0.141680 -0.063326 -0.087936 -0.038777 0.126713 9.834693 12.520886 1.428194 0.825272 5.163485 2.496163 11.819709 0.000011 20 C 6.971282 4.052019 5.452871 -0.009934 38.117192 0.40965045E+03 0.93835076E+04 9.700321 6.644073 0.143331 2.062965 0.999187 26.253033 71.832757 0.661710 0.404098 -1.084247 -0.006912 0.008053 0.033081 0.034742 -0.001070 0.012039 0.001705 0.023675 -0.043406 -0.018614 -0.004341 0.022955 12.426485 12.776055 -0.454353 -2.356126 6.666220 4.768168 17.837178 0.000003 21 C 5.638249 4.166345 5.797322 -0.097004 34.262135 0.41522112E+03 0.96738935E+04 9.281068 6.892299 -0.090845 1.950624 0.999420 28.959692 83.542209 0.612779 0.429023 -1.053722 0.005801 0.006823 0.008256 0.012180 0.005751 0.026106 -0.017991 -0.053099 -0.049466 -0.046964 0.006369 0.040594 11.062834 14.340559 -1.436394 -3.870923 6.033071 3.216349 12.814872 -0.000001 22 C 5.258150 4.646795 7.039605 -0.014796 38.964092 0.41075844E+03 0.94170099E+04 9.858012 6.655557 0.132180 2.058882 0.999263 26.317201 72.083573 0.660642 0.404402 -1.083839 0.035170 -0.000863 -0.013674 0.037744 0.004599 0.009896 0.014953 -0.004334 0.033018 -0.013537 -0.010575 0.024112 12.929484 20.747108 -1.351308 -2.102284 6.151629 2.898866 11.889714 0.000007 23 C 6.228805 5.046198 7.954378 -0.098664 35.720779 0.43154488E+03 0.10168004E+05 9.589151 7.057421 -0.151543 1.930138 0.999322 29.360439 85.626681 0.600619 0.432810 -1.049713 0.005339 -0.003227 -0.013948 0.015279 -0.018093 -0.013823 -0.023191 -0.079518 0.029908 -0.054315 0.004819 0.049496 11.552159 17.862836 0.551990 1.206446 5.835323 2.476095 10.958318 0.000000 24 C 7.571897 4.946511 7.621220 -0.045975 39.661017 0.43018704E+03 0.99897489E+04 9.964776 6.807903 0.133092 2.047306 0.999307 27.073605 74.943584 0.652842 0.404018 -1.082718 -0.036643 -0.015981 -0.030441 0.050246 -0.001398 -0.019456 -0.009463 0.012930 0.028299 -0.020333 -0.006220 0.026553 12.827124 17.153042 1.585024 2.576437 6.520289 3.938875 14.808040 0.000005 25 C 7.947240 4.456156 6.384583 -0.101181 35.727590 0.44109461E+03 0.10455203E+05 9.604036 7.143436 -0.184713 1.917112 0.999260 29.598799 86.719524 0.595650 0.433824 -1.048581 -0.017094 0.002889 -0.001947 0.017445 -0.004157 -0.016476 -0.032020 -0.051975 -0.096087 -0.050929 -0.003058 0.053986 11.410652 11.982305 1.083174 1.113741 6.522954 4.129872 15.726696 0.000000 26 C 11.561191 6.249043 5.321113 0.594348 23.794777 0.25575668E+03 0.53088790E+04 7.620165 5.644145 0.013530 2.058386 0.999656 22.239203 61.690304 0.631727 0.467090 -1.025720 0.009815 -0.014484 0.032317 0.036749 -0.027942 -0.045161 0.048780 0.102483 -0.260554 -0.114376 -0.003404 0.117780 9.242383 5.676430 0.781835 2.357970 8.067806 -2.798631 13.982912 0.000009 27 C 11.985965 10.008897 2.042238 0.610020 24.696371 0.24751740E+03 0.51118721E+04 7.854172 5.579419 -0.077848 2.026296 0.999639 22.351860 62.478763 0.628823 0.471632 -1.020057 -0.005485 0.038521 0.001118 0.038926 -0.074754 -0.035311 0.052739 0.133530 0.081335 -0.122174 0.002518 0.119657 9.907585 6.236515 3.210671 1.201530 15.409635 -2.411774 8.076605 0.000012 28 C 9.395217 5.887080 0.820660 0.678228 24.873919 0.23588204E+03 0.48271538E+04 7.916649 5.505144 -0.251256 1.984563 0.999037 21.746675 61.080818 0.621207 0.481808 -1.011713 -0.033802 -0.056045 -0.050752 0.082821 -0.063825 -0.082486 0.016924 0.067766 -0.063326 -0.087936 -0.038776 0.126713 9.834696 7.614405 3.750353 2.609270 10.069973 -0.321887 11.819709 0.000012 29 C 11.330912 6.811930 3.958366 -0.009934 38.117102 0.40964956E+03 0.93834801E+04 9.700299 6.644061 0.143337 2.062968 0.999187 26.253004 71.832600 0.661711 0.404097 -1.084248 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34.116820 0.52290743E+03 0.12499607E+05 8.300859 7.011927 0.467132 2.160707 0.998733 29.250099 76.993463 0.726697 0.352599 -1.142648 0.032730 0.074155 -0.077787 0.112343 -0.007876 0.023411 0.073480 0.062851 0.033586 -0.093671 0.024243 0.069427 9.390315 7.620187 3.183257 2.181045 12.740405 1.867022 7.810354 0.000012 74 O 13.450947 12.178556 17.804178 -0.653071 36.541915 0.53047124E+03 0.12737502E+05 8.761830 7.124720 0.464119 2.172191 0.997762 28.925375 76.535013 0.710851 0.358843 -1.136619 0.079740 0.079292 -0.008540 0.112777 -0.072092 0.004281 -0.002802 0.027330 0.088694 -0.088161 0.028703 0.059458 10.137710 6.165864 -0.065248 2.067436 12.645363 -4.431853 11.601903 -0.000001 75 O 6.272166 3.507409 0.346334 -0.649295 42.127951 0.57777035E+03 0.14158978E+05 9.672936 7.468128 0.252174 2.106862 0.997562 29.023676 77.337753 0.690446 0.361992 -1.135234 -0.112260 0.047063 -0.007306 0.121945 -0.046703 -0.055288 -0.018770 0.015151 0.056022 -0.083234 0.014910 0.068324 11.541731 7.422899 0.080690 3.643429 8.245699 -3.078581 18.956595 0.000000 76 O 11.570235 8.073314 17.582073 -0.734412 51.327643 0.70087789E+03 0.18038743E+05 11.015237 8.239284 0.127583 2.029140 0.998352 31.172072 85.325538 0.655201 0.363218 -1.133452 -0.007459 -0.126743 -0.006193 0.127113 -0.024015 -0.060728 -0.006953 0.053508 -0.057866 -0.065821 -0.012459 0.078280 13.582929 11.196393 8.096161 -1.023020 19.851055 -3.202849 9.701338 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000248 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 226240 The rms potential error without charges in kcal/mol is= 10.95101 The rms potential error with partial charges in kcal/mol is= 1.85605 The RRMSE value at monopole order= 0.16949 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.84958 The RRMSE value at monopole order with cloud penetration is= 0.16890 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28132 The RRMSE value at dipole order= 0.02569 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27050 The RRMSE value at dipole order with cloud penetration= 0.02470 ****************************************************** 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.