176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.455300 0.000000 0.000000 }, { 0.000000 14.424800 0.000000 }, { 0.000000 -7.046619 22.347659 }] Er 9.665925 6.788547 17.289266 2.038918 Er 9.665925 -2.933676 16.232222 2.038920 Er 0.789375 0.589634 5.058393 2.038915 Er 0.789375 10.311857 6.115437 2.038915 P 9.120158 8.463222 8.455237 0.883814 P 9.120158 2.438269 2.718593 0.883814 P 1.335142 -1.085041 13.892422 0.883813 P 1.335142 4.939912 19.629066 0.883813 H 9.435908 6.461024 10.521278 0.109354 H 9.427544 6.519898 12.818617 0.124999 H 9.105521 -3.927711 12.758279 0.124537 H 9.041743 10.456362 10.476583 0.114593 H 6.548154 8.023197 9.739110 0.112167 H 4.350450 8.613354 9.180418 0.121613 H 5.635407 10.127290 5.687479 0.127704 H 7.808018 9.613584 6.246171 0.120074 H 1.117672 7.070946 7.960236 0.125195 H 1.670757 4.905743 7.274163 0.128686 H 8.239822 3.991609 6.938948 0.123137 H 7.651189 6.082574 7.631726 0.111106 H 9.435908 4.440467 0.652552 0.109354 H 9.427544 -2.665026 20.702871 0.124998 H 9.105521 7.782583 20.763210 0.124537 H 9.041743 0.445129 0.697247 0.114593 H 6.548154 2.878293 1.434720 0.112168 H 4.350450 2.288136 1.993411 0.121613 H 5.635407 0.774200 5.486350 0.127705 H 7.808018 1.287906 4.927659 0.120074 H 1.117672 3.830544 3.213593 0.125195 H 1.670757 5.995747 3.899666 0.128686 H 8.239822 6.909881 4.234881 0.123137 H 7.651189 4.818916 3.542104 0.111106 H 1.019392 0.917157 11.826381 0.109356 H 1.027756 0.858283 9.529042 0.125001 H 1.349779 11.305892 9.589380 0.124539 H 1.413557 -3.078181 11.871076 0.114595 H 3.907146 -0.645016 12.608549 0.112171 H 6.104850 -1.235173 13.167241 0.121615 H 4.819893 -2.749109 16.660180 0.127706 H 2.647282 -2.235403 16.101488 0.120074 H 9.337628 0.307235 14.387423 0.125194 H 8.784543 2.472438 15.073496 0.128686 H 2.215478 3.386572 15.408711 0.123138 H 2.804111 1.295607 14.715933 0.111107 H 1.019392 2.937714 21.695107 0.109356 H 1.027756 10.043207 1.644788 0.125002 H 1.349779 -0.404402 1.584449 0.124538 H 1.413557 6.933052 21.650412 0.114595 H 3.907146 4.499888 20.912939 0.112172 H 6.104850 5.090045 20.354248 0.121616 H 4.819893 6.603981 16.861309 0.127706 H 2.647282 6.090275 17.420000 0.120074 H 9.337628 3.547637 19.134066 0.125194 H 8.784543 1.382434 18.447993 0.128686 H 2.215478 0.468300 18.112778 0.123138 H 2.804111 2.559265 18.805555 0.111107 H 2.531228 -5.284964 16.760744 0.018567 H 7.924072 -1.761655 5.586915 0.018569 C 9.197527 8.453885 10.239697 -0.138665 C 9.343902 7.272833 10.965996 -0.096927 C 9.350175 7.314042 12.340377 -0.086416 C 9.245622 8.500472 13.019746 -0.009893 C 9.149433 9.685247 12.309091 -0.091487 C 9.118067 9.657120 10.948118 -0.077845 C 9.227848 8.528218 14.523744 0.660342 C 7.418035 8.782930 8.025044 -0.147291 C 6.363096 8.449973 8.934594 -0.106590 C 5.042591 8.782747 8.583736 -0.098813 C 4.766571 9.362194 7.359084 0.002244 C 5.817329 9.698367 6.494230 -0.088722 C 7.120059 9.396524 6.833914 -0.066475 C 3.360333 9.721372 6.970235 0.564331 C 9.515369 6.795673 7.895428 -0.149991 C 0.452714 6.452811 7.761342 -0.076945 C 0.776829 5.159280 7.325563 -0.087516 C 10.284879 4.288387 6.985878 0.003050 C 8.896415 4.620547 7.135608 -0.090505 C 8.550344 5.857755 7.562448 -0.095089 C 0.184013 2.965650 6.404839 0.545896 C 9.197527 2.447606 0.934132 -0.138665 C 9.343902 3.628658 0.207833 -0.096926 C 9.350175 -3.459170 21.181111 -0.086416 C 9.245622 -4.645601 20.501742 -0.009894 C 9.149433 -5.830375 21.212398 -0.091487 C 9.118067 1.244371 0.225711 -0.077845 C 9.227848 -4.673347 18.997745 0.660342 C 7.418035 2.118561 3.148785 -0.147291 C 6.363096 2.451517 2.239235 -0.106590 C 5.042591 2.118744 2.590094 -0.098813 C 4.766571 1.539297 3.814745 0.002243 C 5.817329 1.203123 4.679600 -0.088722 C 7.120059 1.504967 4.339915 -0.066474 C 3.360333 1.180119 4.203595 0.564332 C 9.515369 4.105817 3.278402 -0.149991 C 0.452714 4.448680 3.412488 -0.076945 C 0.776829 5.742211 3.848267 -0.087516 C 10.284879 6.613104 4.187951 0.003050 C 8.896415 6.280944 4.038222 -0.090504 C 8.550344 5.043736 3.611382 -0.095089 C 0.184013 7.935841 4.768990 0.545895 C 1.257773 -1.075704 12.107962 -0.138665 C 1.111398 0.105348 11.381663 -0.096926 C 1.105125 0.064139 10.007282 -0.086413 C 1.209678 -1.122291 9.327913 -0.009892 C 1.305867 -2.307066 10.038568 -0.091487 C 1.337233 -2.278939 11.399541 -0.077847 C 1.227452 -1.150037 7.823915 0.660341 C 3.037265 -1.404749 14.322615 -0.147291 C 4.092204 -1.071792 13.413065 -0.106593 C 5.412709 -1.404566 13.763923 -0.098812 C 5.688729 -1.984013 14.988575 0.002243 C 4.637971 -2.320186 15.853429 -0.088723 C 3.335241 -2.018343 15.513745 -0.066477 C 7.094967 -2.343191 15.377424 0.564332 C 0.939931 0.582508 14.452231 -0.149991 C 10.002586 0.925370 14.586317 -0.076945 C 9.678471 2.218901 15.022096 -0.087517 C 0.170421 3.089794 15.361781 0.003049 C 1.558885 2.757634 15.212051 -0.090505 C 1.904956 1.520426 14.785211 -0.095090 C 10.271287 4.412531 15.942820 0.545896 C 1.257773 4.930575 21.413527 -0.138665 C 1.111398 3.749523 22.139826 -0.096926 C 1.105125 10.837351 1.166548 -0.086413 C 1.209678 12.023782 1.845917 -0.009892 C 1.305867 13.208556 1.135261 -0.091486 C 1.337233 6.133810 22.121948 -0.077847 C 1.227452 12.051528 3.349914 0.660341 C 3.037265 5.259620 19.198874 -0.147291 C 4.092204 4.926664 20.108424 -0.106593 C 5.412709 5.259437 19.757565 -0.098813 C 5.688729 5.838884 18.532914 0.002242 C 4.637971 6.175058 17.668059 -0.088724 C 3.335241 5.873214 18.007744 -0.066476 C 7.094967 6.198062 18.144064 0.564335 C 0.939931 3.272364 19.069257 -0.149992 C 10.002586 2.929501 18.935171 -0.076945 C 9.678471 1.635970 18.499392 -0.087517 C 0.170421 0.765077 18.159708 0.003049 C 1.558885 1.097237 18.309437 -0.090504 C 1.904956 2.334445 18.736277 -0.095090 C 10.271287 -0.557660 17.578669 0.545895 C 1.600706 -5.284964 16.760744 0.592369 C 8.854594 -1.761655 5.586915 0.592362 O 9.303126 7.425508 15.115957 -0.628555 O 9.118067 -4.774449 15.091374 -0.668140 O 2.401582 9.358977 7.703238 -0.567607 O 3.162728 10.392922 5.910956 -0.562947 O 1.372781 2.748474 6.004816 -0.580834 O 9.726566 2.085787 6.217119 -0.589809 O 10.011995 9.471946 7.861906 -0.744327 O 1.101989 8.055845 16.959638 -0.595843 O 9.303126 -3.570636 18.405532 -0.628555 O 9.118067 -5.795479 18.430114 -0.668139 O 2.401582 1.542514 3.470591 -0.567604 O 3.162728 0.508569 5.262874 -0.562945 O 1.372781 8.153016 5.169014 -0.580832 O 9.726566 8.815704 4.956711 -0.589808 O 10.011995 1.429544 3.311923 -0.744327 O 1.101989 -4.200974 16.561850 -0.595843 O 1.152174 -0.047327 7.231702 -0.628559 O 1.337233 -2.272170 7.256285 -0.668141 O 8.053718 -1.980796 14.644421 -0.567610 O 7.292572 -3.014741 16.436703 -0.562945 O 9.082519 4.629707 16.342843 -0.580835 O 0.728734 5.292394 16.130540 -0.589810 O 0.443305 -2.093765 14.485753 -0.744327 O 9.353311 -0.677664 5.388021 -0.595843 O 1.152174 10.948817 3.942127 -0.628558 O 1.337233 -1.251140 3.917545 -0.668140 O 8.053718 5.835667 18.877068 -0.567606 O 7.292572 6.869612 17.084785 -0.562945 O 9.082519 -0.774835 17.178645 -0.580833 O 0.728734 -1.437523 17.390948 -0.589808 O 0.443305 5.948637 19.035736 -0.744328 O 9.353311 11.579155 5.785809 -0.595844 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 9.665925 6.788547 17.289266 2.038918 142.403784 0.29908554E+04 0.10012359E+06 17.756772 14.547806 2.371422 2.519550 0.999801 68.546128 154.435363 0.689500 0.265357 -1.354717 0.011515 0.017669 0.014835 0.025785 -0.020684 0.029745 0.022187 0.012512 0.134898 -0.056765 -0.002339 0.059104 21.865083 19.330865 -1.872013 -0.742660 25.968267 0.105216 20.296117 0.002713 2 Er 9.665925 -2.933676 16.232222 2.038920 142.402799 0.29908305E+04 0.10012254E+06 17.756688 14.547742 2.371416 2.519550 0.999801 68.545956 154.434757 0.689502 0.265357 -1.354717 0.011519 -0.017675 -0.014840 0.025793 0.020683 -0.029745 0.022184 0.012517 0.134898 -0.056763 -0.002340 0.059103 21.864971 19.330769 1.872005 0.742664 25.968134 0.105230 20.296010 0.002715 3 Er 0.789375 0.589634 5.058393 2.038915 142.404247 0.29908673E+04 0.10012410E+06 17.756821 14.547843 2.371422 2.519551 0.999801 68.546144 154.435539 0.689498 0.265357 -1.354716 -0.011523 -0.017671 -0.014841 0.025794 -0.020681 0.029745 0.022182 0.012520 0.134888 -0.056759 -0.002341 0.059100 21.865147 19.330904 -1.872030 -0.742665 25.968362 0.105220 20.296176 0.002705 4 Er 0.789375 10.311857 6.115437 2.038915 142.404062 0.29908624E+04 0.10012389E+06 17.756800 14.547826 2.371423 2.519551 0.999801 68.546152 154.435490 0.689499 0.265357 -1.354716 -0.011511 0.017649 0.014835 0.025770 0.020681 -0.029744 0.022184 0.012512 0.134897 -0.056760 -0.002342 0.059102 21.865120 19.330890 1.872028 0.742665 25.968322 0.105221 20.296147 0.002706 5 P 9.120158 8.463222 8.455237 0.883814 105.249845 0.17840022E+04 0.58237141E+05 17.571182 13.095602 0.033427 1.801377 0.998349 53.933100 168.529858 0.520493 0.360485 -1.130891 0.082455 0.091127 -0.040587 0.129423 0.001761 0.012406 0.001605 -0.005555 -0.066751 -0.026669 0.011062 0.015608 22.446134 21.162026 -0.967808 -1.194141 20.671179 2.142935 25.505197 0.000133 6 P 9.120158 2.438269 2.718593 0.883814 105.249860 0.17840028E+04 0.58237163E+05 17.571181 13.095603 0.033427 1.801378 0.998349 53.933105 168.529867 0.520493 0.360485 -1.130891 0.082455 -0.091127 0.040587 0.129423 -0.001761 -0.012406 0.001605 -0.005555 -0.066751 -0.026669 0.011062 0.015608 22.446131 21.162035 0.967811 1.194149 20.671193 2.142946 25.505166 0.000133 7 P 1.335142 -1.085041 13.892422 0.883813 105.249894 0.17840035E+04 0.58237191E+05 17.571183 13.095605 0.033427 1.801378 0.998349 53.933116 168.529898 0.520493 0.360485 -1.130891 -0.082456 -0.091127 0.040587 0.129423 0.001761 0.012406 0.001605 -0.005554 -0.066750 -0.026669 0.011062 0.015608 22.446133 21.162037 -0.967814 -1.194138 20.671174 2.142935 25.505188 0.000130 8 P 1.335142 4.939912 19.629066 0.883813 105.249873 0.17840026E+04 0.58237155E+05 17.571184 13.095604 0.033427 1.801378 0.998349 53.933115 168.529908 0.520493 0.360485 -1.130891 -0.082456 0.091127 -0.040588 0.129423 -0.001761 -0.012406 0.001605 -0.005554 -0.066750 -0.026669 0.011061 0.015608 22.446138 21.162054 0.967823 1.194144 20.671189 2.142942 25.505171 0.000129 9 H 9.435908 6.461024 10.521278 0.109354 1.165255 0.83853588E+01 0.82167235E+02 1.735903 1.621958 -1.008583 2.392759 0.998475 3.369078 9.012674 0.531300 1.176492 -0.733930 0.006120 -0.039553 -0.010248 0.041314 -0.004455 0.001035 -0.000424 -0.034171 -0.013185 -0.015544 -0.004323 0.019867 1.793864 1.327663 -0.109274 -0.058230 2.081066 0.496570 1.972863 0.000047 10 H 9.427544 6.519898 12.818617 0.124999 1.036225 0.72316177E+01 0.68206906E+02 1.602665 1.504775 -0.839562 2.489087 0.999531 3.145828 8.224531 0.553063 1.174191 -0.735156 0.002636 -0.034818 0.020053 0.040266 -0.003056 -0.000142 -0.003114 -0.030370 -0.002191 -0.015139 -0.001271 0.016410 1.645799 1.226714 -0.084037 0.056519 1.924439 -0.411571 1.786244 0.000062 11 H 9.105521 -3.927711 12.758279 0.124537 1.029246 0.72817345E+01 0.70170768E+02 1.707833 1.593878 -1.236224 2.302967 0.994927 3.540239 9.979182 0.485823 1.308298 -0.701550 -0.002322 0.036093 0.015888 0.039503 -0.002083 0.000534 -0.001521 -0.027171 -0.008420 -0.012360 -0.002922 0.015282 1.772826 1.360831 -0.001695 -0.041838 2.086657 0.460056 1.870989 0.000048 12 H 9.041743 10.456362 10.476583 0.114593 1.140388 0.85219440E+01 0.84098714E+02 1.744182 1.664630 -0.830927 2.489361 0.999267 3.310009 8.974668 0.509011 1.219349 -0.725187 -0.002980 0.036888 -0.018426 0.041341 -0.006972 0.001145 -0.003164 -0.030247 0.017478 -0.019574 0.004614 0.014959 1.772640 1.424863 0.032151 0.033771 2.041448 -0.360580 1.851609 -0.000005 13 H 6.548154 8.023197 9.739110 0.112167 1.176036 0.86682748E+01 0.85620802E+02 1.749842 1.653926 -0.968393 2.416663 0.998731 3.347559 8.981951 0.523997 1.183397 -0.733081 0.000169 -0.019710 0.038397 0.043161 -0.001235 -0.007952 -0.012223 0.010244 0.031089 -0.017236 -0.001288 0.018524 1.786344 1.689041 -0.150824 0.290939 1.526789 -0.333209 2.143202 0.000009 14 H 4.350450 8.613354 9.180418 0.121613 1.083769 0.77060577E+01 0.73255688E+02 1.599844 1.514636 -0.894581 2.459067 0.999048 3.125183 7.990660 0.577140 1.116390 -0.750487 -0.029615 -0.006099 0.027925 0.041159 -0.000515 -0.006308 -0.010277 0.013227 0.029023 -0.016108 -0.000007 0.016116 1.630330 1.994802 0.053031 -0.337289 1.289042 -0.087484 1.607147 0.000330 15 H 5.635407 10.127290 5.687479 0.127704 1.092358 0.79109954E+01 0.75994493E+02 1.638171 1.559278 -0.881449 2.471626 0.999309 3.140961 8.176513 0.553233 1.152516 -0.741640 -0.006080 0.019350 -0.036235 0.041526 0.000210 -0.003986 -0.011814 0.011148 0.031911 -0.016236 -0.000469 0.016705 1.657419 1.612134 -0.115856 0.170123 1.492682 -0.348503 1.867441 0.000351 16 H 7.808018 9.613584 6.246171 0.120074 1.062531 0.73918940E+01 0.71657532E+02 1.751586 1.609373 -1.321796 2.252268 0.994889 3.682647 10.486551 0.480851 1.313981 -0.699252 0.026686 0.009988 -0.030150 0.041484 -0.003246 -0.001415 -0.009420 0.010743 0.036480 -0.015588 0.000125 0.015462 1.845076 2.259059 0.147819 -0.505177 1.524434 -0.155160 1.751734 0.000258 17 H 1.117672 7.070946 7.960236 0.125195 1.078858 0.77339483E+01 0.75427459E+02 1.749078 1.634909 -1.101156 2.366933 0.997022 3.476138 9.758942 0.484575 1.296037 -0.705369 0.034757 0.026819 0.005621 0.044260 -0.000112 0.001954 0.010422 0.011276 -0.033633 -0.017552 0.006050 0.011503 1.819847 1.910834 0.502631 0.122153 2.078635 0.197243 1.470072 0.000176 18 H 1.670757 4.905743 7.274163 0.128686 1.045335 0.76213128E+01 0.72593406E+02 1.598218 1.537294 -0.813691 2.505113 0.999628 3.094490 8.043606 0.552997 1.162828 -0.739366 0.038420 -0.009774 -0.002225 0.039706 0.001320 0.003203 0.001822 0.016015 -0.043716 -0.015107 -0.000664 0.015771 1.606425 1.996938 -0.221417 -0.014909 1.519252 0.075478 1.303086 0.000219 19 H 8.239822 3.991609 6.938948 0.123137 1.072026 0.77455899E+01 0.74353342E+02 1.643038 1.562516 -0.849898 2.482456 0.999423 3.200107 8.453083 0.539802 1.182023 -0.733600 -0.031816 -0.026957 -0.006866 0.042261 0.006099 -0.000297 0.004272 0.013781 -0.045819 -0.016449 -0.000439 0.016887 1.672539 1.694398 0.362782 0.115319 1.923808 0.231249 1.399411 0.000264 20 H 7.651189 6.082574 7.631726 0.111106 1.118074 0.81932669E+01 0.79933495E+02 1.701274 1.614580 -0.908882 2.441927 0.999004 3.330235 8.930176 0.526188 1.193146 -0.730327 -0.039108 0.002005 -0.002733 0.039254 0.006027 0.004139 0.004365 0.017969 -0.033818 -0.013283 -0.004139 0.017422 1.735760 2.203368 -0.349723 -0.127042 1.627934 0.130749 1.375979 -0.000011 21 H 9.435908 4.440467 0.652552 0.109354 1.165253 0.83853420E+01 0.82167027E+02 1.735901 1.621957 -1.008581 2.392760 0.998475 3.369074 9.012660 0.531301 1.176492 -0.733930 0.006120 0.039552 0.010248 0.041314 0.004455 -0.001034 -0.000424 -0.034170 -0.013185 -0.015544 -0.004323 0.019867 1.793862 1.327662 0.109274 0.058230 2.081063 0.496569 1.972861 0.000047 22 H 9.427544 -2.665026 20.702871 0.124998 1.036226 0.72316249E+01 0.68207002E+02 1.602668 1.504777 -0.839563 2.489086 0.999531 3.145829 8.224540 0.553061 1.174193 -0.735156 0.002636 0.034818 -0.020053 0.040266 0.003056 0.000142 -0.003114 -0.030370 -0.002191 -0.015139 -0.001271 0.016410 1.645802 1.226715 0.084037 -0.056519 1.924442 -0.411572 1.786247 0.000062 23 H 9.105521 7.782583 20.763210 0.124537 1.029249 0.72817631E+01 0.70171121E+02 1.707838 1.593882 -1.236227 2.302964 0.994927 3.540246 9.979211 0.485822 1.308299 -0.701550 -0.002322 -0.036093 -0.015888 0.039503 0.002083 -0.000534 -0.001521 -0.027171 -0.008420 -0.012359 -0.002922 0.015282 1.772830 1.360834 0.001694 0.041838 2.086663 0.460058 1.870994 0.000048 24 H 9.041743 0.445129 0.697247 0.114593 1.140388 0.85219393E+01 0.84098650E+02 1.744181 1.664629 -0.830927 2.489361 0.999267 3.310008 8.974662 0.509012 1.219349 -0.725188 -0.002980 -0.036888 0.018426 0.041341 0.006972 -0.001145 -0.003164 -0.030247 0.017478 -0.019574 0.004614 0.014959 1.772639 1.424862 -0.032151 -0.033771 2.041446 -0.360580 1.851609 -0.000005 25 H 6.548154 2.878293 1.434720 0.112168 1.176041 0.86683216E+01 0.85621444E+02 1.749852 1.653935 -0.968394 2.416663 0.998731 3.347567 8.982004 0.523993 1.183404 -0.733080 0.000169 0.019710 -0.038398 0.043161 0.001235 0.007952 -0.012222 0.010244 0.031090 -0.017236 -0.001288 0.018524 1.786355 1.689052 0.150825 -0.290942 1.526797 -0.333212 2.143215 0.000009 26 H 4.350450 2.288136 1.993411 0.121613 1.083775 0.77061151E+01 0.73256417E+02 1.599855 1.514646 -0.894581 2.459068 0.999048 3.125191 7.990707 0.577136 1.116395 -0.750486 -0.029615 0.006099 -0.027925 0.041159 0.000516 0.006308 -0.010277 0.013227 0.029022 -0.016108 -0.000007 0.016116 1.630341 1.994817 -0.053031 0.337292 1.289050 -0.087484 1.607158 0.000329 27 H 5.635407 0.774200 5.486350 0.127705 1.092354 0.79109571E+01 0.75994016E+02 1.638165 1.559272 -0.881448 2.471627 0.999309 3.140956 8.176488 0.553235 1.152514 -0.741641 -0.006080 -0.019350 0.036235 0.041526 -0.000211 0.003986 -0.011814 0.011147 0.031911 -0.016235 -0.000469 0.016705 1.657413 1.612128 0.115855 -0.170122 1.492677 -0.348501 1.867434 0.000351 28 H 7.808018 1.287906 4.927659 0.120074 1.062530 0.73918869E+01 0.71657435E+02 1.751584 1.609372 -1.321794 2.252269 0.994889 3.682643 10.486532 0.480852 1.313980 -0.699252 0.026686 -0.009988 0.030150 0.041484 0.003246 0.001414 -0.009420 0.010743 0.036480 -0.015588 0.000125 0.015462 1.845073 2.259055 -0.147819 0.505176 1.524433 -0.155160 1.751732 0.000258 29 H 1.117672 3.830544 3.213593 0.125195 1.078856 0.77339362E+01 0.75427322E+02 1.749078 1.634909 -1.101152 2.366935 0.997022 3.476135 9.758937 0.484574 1.296038 -0.705368 0.034757 -0.026819 -0.005621 0.044260 0.000112 -0.001955 0.010422 0.011276 -0.033633 -0.017552 0.006050 0.011503 1.819847 1.910834 -0.502631 -0.122153 2.078635 0.197244 1.470072 0.000176 30 H 1.670757 5.995747 3.899666 0.128686 1.045337 0.76213350E+01 0.72593688E+02 1.598222 1.537298 -0.813693 2.505113 0.999628 3.094494 8.043627 0.552996 1.162830 -0.739365 0.038420 0.009773 0.002225 0.039706 -0.001320 -0.003203 0.001822 0.016015 -0.043716 -0.015107 -0.000664 0.015771 1.606429 1.996945 0.221417 0.014908 1.519255 0.075478 1.303088 0.000219 31 H 8.239822 6.909881 4.234881 0.123137 1.072027 0.77455971E+01 0.74353450E+02 1.643040 1.562519 -0.849898 2.482456 0.999423 3.200109 8.453098 0.539800 1.182025 -0.733600 -0.031815 0.026956 0.006866 0.042261 -0.006099 0.000296 0.004272 0.013781 -0.045818 -0.016448 -0.000439 0.016887 1.672542 1.694402 -0.362783 -0.115319 1.923812 0.231249 1.399412 0.000264 32 H 7.651189 4.818916 3.542104 0.111106 1.118076 0.81932799E+01 0.79933661E+02 1.701275 1.614582 -0.908883 2.441926 0.999004 3.330238 8.930189 0.526187 1.193146 -0.730327 -0.039108 -0.002005 0.002733 0.039254 -0.006027 -0.004139 0.004365 0.017969 -0.033818 -0.013283 -0.004139 0.017422 1.735762 2.203370 0.349725 0.127042 1.627936 0.130749 1.375981 -0.000011 33 H 1.019392 0.917157 11.826381 0.109356 1.165250 0.83853169E+01 0.82166719E+02 1.735897 1.621954 -1.008576 2.392762 0.998475 3.369070 9.012646 0.531301 1.176492 -0.733930 -0.006120 0.039552 0.010248 0.041314 -0.004455 0.001035 -0.000424 -0.034170 -0.013186 -0.015544 -0.004323 0.019866 1.793858 1.327660 -0.109274 -0.058230 2.081059 0.496567 1.972856 0.000047 34 H 1.027756 0.858283 9.529042 0.125001 1.036223 0.72315992E+01 0.68206696E+02 1.602664 1.504774 -0.839558 2.489089 0.999531 3.145823 8.224519 0.553062 1.174192 -0.735156 -0.002636 0.034818 -0.020053 0.040266 -0.003056 -0.000142 -0.003114 -0.030370 -0.002191 -0.015139 -0.001271 0.016410 1.645798 1.226713 -0.084037 0.056519 1.924438 -0.411571 1.786243 0.000064 35 H 1.349779 11.305892 9.589380 0.124539 1.029243 0.72817078E+01 0.70170463E+02 1.707832 1.593877 -1.236225 2.302967 0.994927 3.540233 9.979169 0.485822 1.308300 -0.701550 0.002322 -0.036093 -0.015888 0.039503 -0.002083 0.000534 -0.001521 -0.027171 -0.008419 -0.012360 -0.002922 0.015282 1.772824 1.360830 -0.001695 -0.041837 2.086655 0.460056 1.870987 0.000049 36 H 1.413557 -3.078181 11.871076 0.114595 1.140387 0.85219365E+01 0.84098630E+02 1.744181 1.664630 -0.830927 2.489361 0.999267 3.310007 8.974665 0.509011 1.219350 -0.725187 0.002980 -0.036888 0.018426 0.041341 -0.006972 0.001145 -0.003164 -0.030247 0.017478 -0.019574 0.004614 0.014959 1.772639 1.424863 0.032151 0.033771 2.041447 -0.360580 1.851608 -0.000007 37 H 3.907146 -0.645016 12.608549 0.112171 1.176032 0.86682423E+01 0.85620458E+02 1.749843 1.653926 -0.968378 2.416671 0.998731 3.347553 8.981953 0.523995 1.183403 -0.733080 -0.000169 0.019710 -0.038397 0.043161 -0.001235 -0.007952 -0.012222 0.010244 0.031089 -0.017236 -0.001287 0.018523 1.786344 1.689042 -0.150824 0.290939 1.526789 -0.333209 2.143202 0.000011 38 H 6.104850 -1.235173 13.167241 0.121615 1.083764 0.77060145E+01 0.73255219E+02 1.599844 1.514636 -0.894564 2.459076 0.999048 3.125173 7.990647 0.577138 1.116395 -0.750486 0.029615 0.006099 -0.027925 0.041159 -0.000516 -0.006308 -0.010276 0.013227 0.029022 -0.016108 -0.000007 0.016115 1.630330 1.994802 0.053031 -0.337289 1.289042 -0.087484 1.607146 0.000331 39 H 4.819893 -2.749109 16.660180 0.127706 1.092359 0.79110037E+01 0.75994611E+02 1.638173 1.559279 -0.881443 2.471629 0.999309 3.140962 8.176524 0.553232 1.152518 -0.741640 0.006080 -0.019350 0.036235 0.041526 0.000210 -0.003986 -0.011814 0.011148 0.031910 -0.016236 -0.000469 0.016704 1.657421 1.612136 -0.115856 0.170123 1.492683 -0.348504 1.867444 0.000342 40 H 2.647282 -2.235403 16.101488 0.120074 1.062529 0.73918771E+01 0.71657338E+02 1.751585 1.609372 -1.321795 2.252268 0.994889 3.682645 10.486548 0.480851 1.313982 -0.699252 -0.026686 -0.009988 0.030150 0.041484 -0.003246 -0.001415 -0.009420 0.010743 0.036480 -0.015588 0.000125 0.015462 1.845074 2.259057 0.147818 -0.505176 1.524434 -0.155159 1.751732 0.000255 41 H 9.337628 0.307235 14.387423 0.125194 1.078854 0.77339195E+01 0.75427136E+02 1.749078 1.634909 -1.101147 2.366937 0.997022 3.476134 9.758940 0.484573 1.296041 -0.705368 -0.034757 -0.026819 -0.005621 0.044260 -0.000112 0.001955 0.010422 0.011276 -0.033633 -0.017552 0.006050 0.011503 1.819847 1.910834 0.502631 0.122153 2.078634 0.197243 1.470071 0.000175 42 H 8.784543 2.472438 15.073496 0.128686 1.045338 0.76213376E+01 0.72593726E+02 1.598223 1.537299 -0.813690 2.505114 0.999628 3.094494 8.043630 0.552995 1.162831 -0.739365 -0.038420 0.009774 0.002225 0.039706 0.001320 0.003203 0.001822 0.016014 -0.043716 -0.015107 -0.000664 0.015771 1.606430 1.996945 -0.221418 -0.014909 1.519257 0.075479 1.303089 0.000217 43 H 2.215478 3.386572 15.408711 0.123138 1.072018 0.77455141E+01 0.74352393E+02 1.643025 1.562505 -0.849887 2.482460 0.999423 3.200094 8.453021 0.539806 1.182018 -0.733601 0.031815 0.026957 0.006866 0.042261 0.006099 -0.000297 0.004272 0.013781 -0.045818 -0.016448 -0.000439 0.016887 1.672526 1.694386 0.362778 0.115318 1.923793 0.231246 1.399401 0.000259 44 H 2.804111 1.295607 14.715933 0.111107 1.118071 0.81932362E+01 0.79933103E+02 1.701269 1.614576 -0.908875 2.441930 0.999004 3.330230 8.930151 0.526190 1.193143 -0.730328 0.039107 -0.002005 0.002733 0.039254 0.006027 0.004139 0.004365 0.017969 -0.033818 -0.013282 -0.004139 0.017422 1.735755 2.203361 -0.349721 -0.127041 1.627929 0.130748 1.375976 -0.000013 45 H 1.019392 2.937714 21.695107 0.109356 1.165250 0.83853172E+01 0.82166727E+02 1.735898 1.621954 -1.008576 2.392762 0.998475 3.369070 9.012648 0.531301 1.176492 -0.733930 -0.006120 -0.039552 -0.010248 0.041314 0.004455 -0.001035 -0.000424 -0.034170 -0.013186 -0.015544 -0.004323 0.019867 1.793859 1.327661 0.109274 0.058230 2.081059 0.496567 1.972857 0.000048 46 H 1.027756 10.043207 1.644788 0.125002 1.036222 0.72315904E+01 0.68206603E+02 1.602664 1.504773 -0.839556 2.489090 0.999531 3.145822 8.224520 0.553062 1.174194 -0.735155 -0.002636 -0.034818 0.020053 0.040266 0.003056 0.000142 -0.003114 -0.030371 -0.002191 -0.015139 -0.001271 0.016410 1.645797 1.226713 0.084037 -0.056519 1.924437 -0.411571 1.786242 0.000064 47 H 1.349779 -0.404402 1.584449 0.124538 1.029244 0.72817158E+01 0.70170567E+02 1.707834 1.593878 -1.236225 2.302967 0.994927 3.540236 9.979183 0.485822 1.308302 -0.701550 0.002322 0.036093 0.015888 0.039503 0.002083 -0.000534 -0.001521 -0.027171 -0.008419 -0.012360 -0.002922 0.015282 1.772826 1.360831 0.001694 0.041837 2.086657 0.460057 1.870989 0.000049 48 H 1.413557 6.933052 21.650412 0.114595 1.140390 0.85219591E+01 0.84098927E+02 1.744185 1.664633 -0.830928 2.489361 0.999267 3.310011 8.974686 0.509010 1.219352 -0.725187 0.002980 0.036888 -0.018426 0.041341 0.006972 -0.001144 -0.003164 -0.030247 0.017478 -0.019574 0.004614 0.014959 1.772644 1.424865 -0.032151 -0.033772 2.041451 -0.360582 1.851614 -0.000007 49 H 3.907146 4.499888 20.912939 0.112172 1.176033 0.86682554E+01 0.85620650E+02 1.749847 1.653930 -0.968379 2.416671 0.998731 3.347556 8.981975 0.523993 1.183406 -0.733079 -0.000170 -0.019710 0.038397 0.043161 0.001235 0.007952 -0.012222 0.010244 0.031089 -0.017236 -0.001287 0.018523 1.786349 1.689046 0.150825 -0.290940 1.526792 -0.333210 2.143207 0.000011 50 H 6.104850 5.090045 20.354248 0.121616 1.083771 0.77060805E+01 0.73256015E+02 1.599851 1.514643 -0.894578 2.459070 0.999048 3.125185 7.990691 0.577136 1.116396 -0.750486 0.029615 -0.006099 0.027926 0.041159 0.000516 0.006308 -0.010276 0.013226 0.029023 -0.016108 -0.000008 0.016116 1.630338 1.994812 -0.053031 0.337291 1.289047 -0.087484 1.607154 0.000331 51 H 4.819893 6.603981 16.861309 0.127706 1.092364 0.79110548E+01 0.75995235E+02 1.638179 1.559285 -0.881454 2.471623 0.999309 3.140972 8.176561 0.553231 1.152518 -0.741640 0.006080 0.019350 -0.036235 0.041526 -0.000211 0.003987 -0.011814 0.011147 0.031911 -0.016235 -0.000469 0.016705 1.657428 1.612143 0.115856 -0.170124 1.492689 -0.348506 1.867451 0.000341 52 H 2.647282 6.090275 17.420000 0.120074 1.062530 0.73918850E+01 0.71657422E+02 1.751585 1.609372 -1.321796 2.252268 0.994889 3.682645 10.486543 0.480852 1.313981 -0.699252 -0.026686 0.009988 -0.030150 0.041484 0.003246 0.001414 -0.009420 0.010743 0.036480 -0.015588 0.000125 0.015462 1.845074 2.259056 -0.147819 0.505176 1.524434 -0.155160 1.751732 0.000255 53 H 9.337628 3.547637 19.134066 0.125194 1.078864 0.77340110E+01 0.75428259E+02 1.749089 1.634919 -1.101161 2.366930 0.997022 3.476153 9.759012 0.484572 1.296041 -0.705368 -0.034757 0.026819 0.005621 0.044259 0.000112 -0.001954 0.010422 0.011276 -0.033633 -0.017552 0.006050 0.011503 1.819858 1.910846 -0.502636 -0.122154 2.078649 0.197246 1.470080 0.000174 54 H 8.784543 1.382434 18.447993 0.128686 1.045337 0.76213296E+01 0.72593632E+02 1.598222 1.537298 -0.813688 2.505115 0.999628 3.094493 8.043627 0.552995 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-0.020441 0.031237 0.063494 -0.032783 0.058895 0.021939 -0.040920 -0.041358 -0.085847 0.035268 0.050579 9.989328 15.712462 -1.442221 2.144428 6.861033 -0.679192 7.394490 0.099422 172 O 7.292572 6.869612 17.084785 -0.562945 32.110548 0.49470728E+03 0.11634242E+05 7.983970 6.843470 0.494384 2.202534 0.998539 27.523152 71.287386 0.733636 0.355006 -1.143501 -0.067624 0.005044 -0.009651 0.068495 0.008121 -0.012745 -0.004552 -0.144026 0.154516 -0.099255 0.043632 0.055623 8.957667 9.720906 1.892864 -2.530329 7.560168 -3.020344 9.591927 0.077025 173 O 9.082519 -0.774835 17.178645 -0.580833 32.958296 0.53208938E+03 0.12769701E+05 8.185000 7.152820 0.326472 2.141069 0.996997 28.232999 74.371356 0.707797 0.360580 -1.136705 -0.017748 0.054423 0.037656 0.068519 0.027330 0.027991 -0.041374 0.112197 0.059178 -0.092087 0.028125 0.063962 9.141198 10.868229 3.175068 2.231540 9.828309 1.811304 6.727055 0.060638 174 O 0.728734 -1.437523 17.390948 -0.589808 35.616630 0.55845391E+03 0.13573796E+05 8.684524 7.362335 0.244584 2.112700 0.996220 28.548685 75.834410 0.692336 0.363978 -1.133346 0.038223 0.036782 0.039070 0.065882 -0.062128 -0.040822 -0.023997 0.012902 -0.013350 -0.085745 0.017485 0.068260 10.011436 8.590267 -2.460926 -1.251115 14.336643 2.313218 7.107397 0.069738 175 O 0.443305 5.948637 19.035736 -0.744328 50.562582 0.80590359E+03 0.21488516E+05 11.117994 9.005670 -0.301272 1.916911 0.994906 31.145209 86.903063 0.608699 0.377381 -1.122149 0.018844 -0.000295 0.052591 0.055866 -0.003993 -0.010125 -0.008366 0.006511 -0.050558 -0.023071 0.007950 0.015121 13.268595 13.746278 -5.492186 4.241965 13.754988 -3.638471 12.304519 0.001245 176 O 9.353311 11.579155 5.785809 -0.595844 39.943140 0.56116973E+03 0.13620511E+05 9.272253 7.369277 0.313262 2.140566 0.997605 27.946270 73.547485 0.695377 0.362900 -1.137172 -0.069803 0.067924 -0.023574 0.100209 -0.016509 0.010761 0.015703 -0.098528 0.180729 -0.083298 0.017568 0.065730 10.883056 8.220216 -3.126767 0.517286 17.620377 -3.076895 6.808575 0.042653 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.767453 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 204626 The rms potential error without charges in kcal/mol is= 3.89890 The rms potential error with partial charges in kcal/mol is= 1.01525 The RRMSE value at monopole order= 0.26039 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.00864 The RRMSE value at monopole order with cloud penetration is= 0.25870 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39304 The RRMSE value at dipole order= 0.10081 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38145 The RRMSE value at dipole order with cloud penetration= 0.09783 ****************************************************** 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.