138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.862300 0.000000 0.000000 }, { 4.931108 12.238855 0.000000 }, { 4.931112 -0.000027 17.202497 }] Zn 10.047276 10.027045 2.889675 0.848397 Zn 10.011209 1.250806 3.346574 0.754657 Zn 10.047278 2.211783 14.312822 0.848063 Zn 10.011152 10.987900 13.855751 0.754424 Zn 12.512866 3.907613 5.711573 0.848980 Zn 7.545609 7.370353 5.254503 0.755332 Zn 12.512838 8.331215 11.490924 0.847846 Zn 7.545553 4.868598 11.947994 0.754970 Zn 0.199909 0.000000 0.000000 0.716195 Zn 7.596594 6.119414 8.601248 0.716487 H 9.975693 5.595601 2.036776 0.122490 H 16.283582 7.519527 16.015525 0.125353 H 6.231940 3.507631 16.029287 0.116697 H 7.985466 10.691863 0.584885 0.110316 H 7.928252 12.052818 4.218052 0.109131 H 12.306141 10.434847 0.636492 0.112090 H 12.045762 12.194789 4.073551 0.108658 H 9.975660 6.643227 15.165721 0.122700 H 6.421325 4.719301 1.186972 0.126185 H 6.231955 8.731197 1.173210 0.116784 H 7.985462 1.546965 16.617612 0.110019 H 7.928274 0.186010 12.984445 0.108476 H 12.306135 1.803981 16.566005 0.112080 H 12.045784 0.044039 13.128946 0.107168 H 7.510087 11.715022 6.564473 0.122615 H 3.955742 1.400110 9.788221 0.125890 H 8.697508 9.627068 9.774459 0.116228 H 10.451046 4.572424 8.016364 0.109541 H 10.393848 5.933390 4.383196 0.109023 H 4.909421 4.315408 7.964756 0.111772 H 4.649057 6.075361 4.527697 0.108116 H 7.510116 0.523806 10.638024 0.122394 H 13.818015 10.838718 7.414276 0.125748 H 8.697537 2.611760 7.428038 0.116466 H 10.451033 7.666404 9.186133 0.110024 H 10.393828 6.305438 12.819301 0.109597 H 14.771705 7.923420 9.237741 0.111947 H 14.511339 6.163467 12.674800 0.107855 C 10.241985 3.059712 1.238580 0.603017 C 10.537851 4.359479 0.547383 -0.019859 C 10.313972 5.574307 1.171834 -0.127765 C 10.595045 6.757316 0.509538 -0.014313 C 10.299170 8.084007 1.145342 0.587401 C 16.079435 6.724001 16.450060 -0.124503 C 16.335860 5.503299 15.818728 -0.015083 C 7.074177 5.502811 14.455946 0.559298 C 15.983778 4.324206 16.463134 -0.124006 C 7.732988 11.146168 1.356589 0.156857 C 7.705367 11.883189 3.329715 0.168536 C 12.480700 10.989021 1.363470 0.172578 C 12.335717 11.941691 3.225812 0.148033 C 10.241932 9.179116 15.963917 0.604190 C 10.537804 7.879349 16.655114 -0.020153 C 10.313935 6.664521 16.030663 -0.128579 C 10.595013 5.481512 16.692959 -0.012234 C 10.299150 4.154821 16.057155 0.587637 C 6.217173 5.514827 0.752437 -0.126665 C 6.473588 6.735529 1.383769 -0.013602 C 7.074199 6.736017 2.746551 0.559673 C 6.121501 7.914622 0.739363 -0.124712 C 7.732991 1.092660 15.845908 0.157929 C 7.705383 0.355639 13.872782 0.167775 C 12.480701 1.249807 15.839027 0.171846 C 12.335733 0.297137 13.976685 0.149208 C 7.776376 9.179130 7.362669 0.602981 C 8.072239 10.478895 8.053865 -0.020043 C 7.848362 11.693725 7.429414 -0.128315 C 3.198324 0.637876 8.091711 -0.013456 C 2.902452 1.964569 7.455906 0.586240 C 3.751596 0.604585 9.353686 -0.125363 C 8.939127 11.622735 9.985017 -0.014259 C 9.539738 11.622244 11.347799 0.558416 C 8.587048 10.443645 9.340612 -0.123694 C 10.198571 5.026731 7.244660 0.158593 C 10.170959 5.763758 5.271533 0.169588 C 5.083983 4.869584 7.237779 0.172725 C 4.939008 5.822260 5.375436 0.147257 C 7.776391 3.059698 9.839828 0.602147 C 8.072266 1.759933 9.148632 -0.016825 C 7.848395 0.545103 9.773083 -0.129388 C 13.060584 11.600952 9.110786 -0.013033 C 12.764718 10.274259 9.746591 0.587431 C 13.613862 11.634243 7.848811 -0.125325 C 8.939171 0.616093 7.217480 -0.014755 C 9.539788 0.616584 5.854698 0.559981 C 8.587081 1.795183 7.861885 -0.125509 C 10.198558 7.212097 9.957837 0.156428 C 10.170941 6.475070 11.930964 0.167589 C 14.946268 7.369244 9.964718 0.171435 C 14.801292 6.416568 11.827061 0.146889 N 1.726882 0.168892 2.722811 -0.175019 N 6.674761 11.924069 1.432280 -0.180462 N 8.414471 11.078363 2.524294 -0.323891 N 8.467764 0.203406 2.635423 -0.173200 N 13.489610 11.812696 1.418174 -0.169006 N 11.717355 11.025981 2.471311 -0.335479 N 11.589115 12.069936 14.479686 -0.174670 N 6.674769 0.314759 15.770217 -0.181284 N 8.414478 1.160465 14.678203 -0.322496 N 18.329997 12.035422 14.567074 -0.171390 N 13.489618 0.426132 15.784323 -0.169377 N 11.717362 1.212847 14.731186 -0.335695 N 9.123579 6.288314 5.878437 -0.176617 N 9.140344 5.804633 7.168969 -0.180523 N 10.880059 4.958930 6.076954 -0.324993 N 6.002161 6.322828 5.965826 -0.171191 N 6.092894 5.693259 7.183075 -0.169074 N 4.320643 4.906547 6.129938 -0.336060 N 9.123568 5.950514 11.324060 -0.175966 N 9.140335 6.434195 10.033528 -0.179382 N 10.880040 7.279898 11.125543 -0.322550 N 6.002151 5.916000 11.236671 -0.170920 N 6.092884 6.545569 10.019422 -0.168792 N 14.182924 7.332281 11.072559 -0.334521 O 10.030937 2.060533 0.536030 -0.571304 O 10.228175 3.057752 2.513629 -0.546982 O 10.234076 8.115581 2.422456 -0.564649 O 10.138412 9.096161 0.447609 -0.571494 O 7.573207 6.530386 13.998704 -0.556542 O 7.043609 4.395686 13.784017 -0.568152 O 10.030874 10.178295 16.666467 -0.571504 O 10.228127 9.181076 14.688868 -0.547966 O 10.234062 4.123247 14.780041 -0.565306 O 10.138397 3.142667 16.754888 -0.571308 O 7.573234 5.708442 3.203793 -0.556747 O 7.043620 7.843142 3.418480 -0.568779 O 7.565324 8.179948 8.065219 -0.571222 O 7.762571 9.177173 6.087620 -0.547592 O 2.837363 1.996148 6.178793 -0.564352 O 12.603991 2.976722 8.153640 -0.570682 O 5.107658 0.410962 11.805042 -0.556119 O 9.509167 10.515116 12.019729 -0.567926 O 7.565336 4.058880 9.137278 -0.571159 O 7.762581 3.061655 11.114877 -0.547170 O 12.699624 10.242680 11.023704 -0.565100 O 12.603968 9.262106 9.048857 -0.571186 O 14.969933 11.827866 5.397455 -0.557012 O 9.509212 1.723712 5.182768 -0.568141 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 Zn 10.047276 10.027045 2.889675 0.848397 82.116220 0.16219460E+04 0.49789412E+05 15.527669 13.240304 0.541992 2.035898 0.997670 45.577573 122.114480 0.492283 0.405313 -1.140405 -0.009604 -0.077499 0.123907 0.146463 0.013576 0.010790 0.000932 -0.048868 0.794629 -0.160636 -0.104521 0.265156 17.595250 23.890653 0.239383 -1.249807 18.691033 1.096450 10.204065 -0.000005 2 Zn 10.011209 1.250806 3.346574 0.754657 100.663140 0.21136680E+04 0.69416813E+05 17.743935 15.089003 0.237926 1.913716 0.997540 49.304166 137.229861 0.461703 0.403939 -1.139858 -0.006195 0.078140 0.043692 0.089740 -0.016656 0.014921 0.004461 -0.074745 0.099394 -0.060068 0.024217 0.035851 20.306946 16.792841 0.759252 -2.513608 17.497890 -1.273579 26.630108 0.000000 3 Zn 10.047278 2.211783 14.312822 0.848063 82.156851 0.16231583E+04 0.49836762E+05 15.534234 13.246459 0.540825 2.035512 0.997674 45.586994 122.158747 0.492093 0.405387 -1.140334 -0.009423 0.077372 -0.124101 0.146548 -0.013865 -0.010562 0.000733 -0.049041 0.795995 -0.161071 -0.104528 0.265599 17.601538 23.897266 -0.241230 1.250726 18.698608 1.097027 10.208740 -0.000005 4 Zn 10.011152 10.987900 13.855751 0.754424 100.687336 0.21145088E+04 0.69451072E+05 17.747289 15.092584 0.238368 1.913875 0.997594 49.310240 137.251640 0.461623 0.403970 -1.139840 -0.006521 -0.078793 -0.043839 0.090403 0.016188 -0.014939 0.004337 -0.076057 0.101592 -0.060803 0.024271 0.036532 20.310840 16.788031 -0.756714 2.518692 17.497762 -1.276563 26.646727 0.000000 5 Zn 12.512866 3.907613 5.711573 0.848980 82.088754 0.16212124E+04 0.49761583E+05 15.525369 13.238114 0.542256 2.036068 0.997637 45.566097 122.079772 0.492276 0.405363 -1.140363 -0.010067 -0.076814 -0.123565 0.145843 0.014033 -0.010748 -0.000650 -0.049392 0.795110 -0.161168 -0.104145 0.265313 17.592617 23.888014 0.235918 1.250328 18.687227 -1.096357 10.202609 -0.000005 6 Zn 7.545609 7.370353 5.254503 0.755332 100.572024 0.21111109E+04 0.69309050E+05 17.731280 15.078250 0.239717 1.914342 0.997501 49.279362 137.119156 0.461961 0.403852 -1.139965 -0.005937 0.078352 -0.043660 0.089891 -0.016322 -0.015038 -0.004521 -0.075548 0.099944 -0.060418 0.024333 0.036085 20.293019 16.777435 0.752673 2.518028 17.483265 1.272695 26.618357 -0.000000 7 Zn 12.512838 8.331215 11.490924 0.847846 82.094593 0.16217473E+04 0.49780797E+05 15.523560 13.238332 0.545035 2.036674 0.997690 45.580771 122.112035 0.492394 0.405242 -1.140478 -0.009749 0.077565 0.124051 0.146629 -0.014452 0.010923 -0.000656 -0.048931 0.796220 -0.161370 -0.104321 0.265692 17.588450 23.877305 -0.238135 -1.250095 18.685576 -1.097325 10.202469 -0.000005 8 Zn 7.545553 4.868598 11.947994 0.754970 100.633770 0.21130114E+04 0.69389574E+05 17.741280 15.087383 0.236950 1.913558 0.997569 49.294671 137.195970 0.461696 0.403978 -1.139835 -0.006370 -0.078387 0.043836 0.090037 0.016183 0.015256 -0.004585 -0.075869 0.099657 -0.060537 0.024458 0.036079 20.303933 16.785022 -0.754864 -2.517837 17.492142 1.277673 26.634635 0.000000 9 Zn 0.199909 0.000000 0.000000 0.716195 110.142486 0.19238654E+04 0.61941271E+05 19.890765 15.379825 0.574986 1.990936 0.996603 50.680323 141.350296 0.412611 0.461062 -1.098744 -0.001176 0.000391 -0.000117 0.001245 -0.000168 0.000062 0.041898 -0.248691 -0.212356 -0.088953 -0.078164 0.167117 23.896251 24.054386 -0.000562 -0.001147 23.039850 -0.961388 24.594515 0.000006 10 Zn 7.596594 6.119414 8.601248 0.716487 110.161560 0.19243782E+04 0.61956859E+05 19.886990 15.377344 0.574317 1.990847 0.996581 50.664008 141.266148 0.412861 0.460790 -1.098996 -0.001226 -0.000014 -0.000452 0.001307 0.000004 -0.000483 -0.042150 -0.248657 -0.212665 -0.088906 -0.078328 0.167234 23.891189 24.047477 -0.000748 -0.002559 23.036917 0.959608 24.589171 0.000006 11 H 9.975693 5.595601 2.036776 0.122490 0.977216 0.70215715E+01 0.68131078E+02 1.747905 1.640495 -1.397230 2.223369 0.992946 3.863747 11.514207 0.439186 1.437298 -0.674387 -0.016311 0.000992 0.033824 0.037564 0.000840 -0.005758 0.001105 -0.005789 0.030124 -0.009767 -0.002011 0.011778 1.795363 1.544394 -0.046483 -0.354514 1.582840 0.053827 2.258855 0.000001 12 H 16.283582 7.519527 16.015525 0.125353 1.171405 0.90375844E+01 0.91238570E+02 1.814021 1.742472 -1.316706 2.260207 0.995265 3.576166 10.068562 0.481581 1.259826 -0.713522 0.010131 0.033357 -0.017918 0.039197 0.008353 0.000994 -0.007653 -0.015800 -0.008374 -0.012145 -0.003253 0.015398 1.822176 1.540819 0.154590 -0.189092 2.167079 -0.234668 1.758630 0.000002 13 H 6.231940 3.507631 16.029287 0.116697 1.080124 0.80801344E+01 0.80351729E+02 1.793356 1.702995 -1.395694 2.217747 0.993388 3.805784 11.092789 0.457604 1.345983 -0.692814 0.000676 -0.031878 -0.020821 0.038081 0.000316 0.001223 0.009182 -0.010779 -0.000847 -0.007323 -0.004987 0.012309 1.824636 1.459021 -0.088478 -0.157332 2.303349 0.278332 1.711539 0.000001 14 H 7.985466 10.691863 0.584885 0.110316 1.109224 0.81146688E+01 0.80486087E+02 1.813416 1.701557 -1.116583 2.357793 0.996227 3.612188 10.389891 0.461533 1.337992 -0.696390 0.012155 -0.028879 -0.046784 0.056307 -0.004294 -0.001203 0.012303 0.003195 0.053441 -0.016536 -0.006110 0.022646 1.843167 1.613815 -0.198954 -0.211071 1.801934 0.391771 2.113753 0.000001 15 H 7.928252 12.052818 4.218052 0.109131 1.160287 0.78752116E+01 0.77559759E+02 1.874781 1.677006 -1.106048 2.363723 0.996344 3.604230 10.344066 0.464401 1.339178 -0.695953 0.007990 0.006289 0.051955 0.052941 -0.008560 0.007309 0.004737 0.012090 0.031161 -0.017767 0.003421 0.014346 1.971220 1.544766 0.013077 0.254756 1.480699 0.257741 2.888195 0.000001 16 H 12.306141 10.434847 0.636492 0.112090 1.047347 0.74733579E+01 0.72402613E+02 1.725466 1.617248 -1.049356 2.389332 0.997510 3.488817 9.823257 0.481725 1.312408 -0.701813 -0.006368 -0.033378 -0.044309 0.055838 0.003556 -0.003026 0.011913 -0.007725 0.042592 -0.014758 -0.005523 0.020281 1.748366 1.509381 0.213935 0.120681 1.829669 0.473065 1.906048 0.000000 17 H 12.045762 12.194789 4.073551 0.108658 1.176038 0.83107564E+01 0.81522505E+02 1.781204 1.644540 -0.837815 2.490689 0.999200 3.296526 8.918685 0.511670 1.220336 -0.724856 -0.014211 0.015411 0.050422 0.054606 0.007457 -0.011440 0.010055 0.004075 0.031460 -0.020309 0.002101 0.018208 1.820344 1.578778 -0.048760 -0.293105 1.439643 0.316736 2.442611 -0.000001 18 H 9.975660 6.643227 15.165721 0.122700 0.975766 0.70092046E+01 0.67981529E+02 1.746334 1.639199 -1.395731 2.224228 0.992991 3.860495 11.502246 0.439297 1.437559 -0.674352 -0.016327 -0.000847 -0.034056 0.037777 -0.000927 0.005566 0.001177 -0.005632 0.029920 -0.009602 -0.002027 0.011628 1.793659 1.543156 0.046410 0.353886 1.581600 0.053715 2.256221 0.000001 19 H 6.421325 4.719301 1.186972 0.126185 1.172562 0.90509027E+01 0.91423528E+02 1.816673 1.744912 -1.328305 2.255498 0.995177 3.577515 10.081214 0.480677 1.261498 -0.713154 0.009933 -0.033025 0.017758 0.038790 -0.008253 -0.000781 -0.007577 -0.015891 -0.007834 -0.011951 -0.003366 0.015317 1.824854 1.542878 -0.154930 0.189565 2.170491 -0.235177 1.761195 0.000002 20 H 6.231955 8.731197 1.173210 0.116784 1.078661 0.80634985E+01 0.80110525E+02 1.788410 1.698647 -1.383971 2.222508 0.993621 3.799125 11.052607 0.459437 1.341880 -0.693641 0.000512 0.031715 0.020881 0.037975 -0.000281 -0.001289 0.009335 -0.010866 -0.000838 -0.007490 -0.004994 0.012484 1.819467 1.455607 0.088071 0.156608 2.295854 0.276978 1.706939 0.000001 21 H 7.985462 1.546965 16.617612 0.110019 1.111106 0.81290464E+01 0.80632779E+02 1.812169 1.700498 -1.110778 2.359515 0.996361 3.612527 10.377837 0.462903 1.333963 -0.697188 0.012152 0.028807 0.046692 0.056193 0.004252 0.001316 0.012548 0.003011 0.053886 -0.016609 -0.006345 0.022954 1.841861 1.612785 0.198657 0.210804 1.800705 0.391271 2.112092 0.000001 22 H 7.928274 0.186010 12.984445 0.108476 1.162022 0.78882697E+01 0.77687523E+02 1.873024 1.675694 -1.093579 2.367815 0.996477 3.604771 10.331211 0.465905 1.334871 -0.696810 0.008122 -0.006353 -0.052439 0.053443 0.008643 -0.007322 0.004769 0.012212 0.031244 -0.017891 0.003502 0.014389 1.969239 1.543587 -0.013036 -0.254264 1.479614 0.257276 2.884515 0.000001 23 H 12.306135 1.803981 16.566005 0.112080 1.047095 0.74673891E+01 0.72282579E+02 1.720152 1.612691 -1.032925 2.395655 0.997774 3.483077 9.781751 0.484481 1.306065 -0.703128 -0.006672 0.033182 0.044448 0.055868 -0.003550 0.003087 0.012129 -0.007994 0.042268 -0.014857 -0.005553 0.020411 1.742831 1.505039 -0.212734 -0.120043 1.823676 0.470615 1.899780 0.000001 24 H 12.045784 0.044039 13.128946 0.107168 1.180403 0.83469553E+01 0.81949176E+02 1.783750 1.646676 -0.833862 2.491345 0.999237 3.303348 8.934840 0.512118 1.218203 -0.725327 -0.014776 -0.015599 -0.051045 0.055383 -0.007488 0.011269 0.010060 0.003900 0.031536 -0.020244 0.002148 0.018096 1.823029 1.580861 0.048840 0.293740 1.441453 0.317507 2.446773 -0.000001 25 H 7.510087 11.715022 6.564473 0.122615 0.978511 0.70314662E+01 0.68229730E+02 1.746983 1.639726 -1.383564 2.228378 0.993104 3.862305 11.498359 0.440200 1.433930 -0.674994 -0.016219 0.000861 -0.033844 0.037540 0.000949 0.005865 -0.001091 -0.005576 0.030547 -0.009815 -0.002147 0.011962 1.794352 1.543680 -0.046427 0.354198 1.582045 -0.053712 2.257330 0.000001 26 H 3.955742 1.400110 9.788221 0.125890 1.174570 0.90710886E+01 0.91690282E+02 1.819742 1.747631 -1.327859 2.255421 0.995113 3.581590 10.100407 0.479922 1.262616 -0.712905 0.010088 0.033018 0.017764 0.038827 0.008387 -0.000887 0.007505 -0.015965 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0.54752566E+04 7.433811 5.763853 -0.030567 2.046607 0.999592 22.511789 63.276438 0.614361 0.476286 -1.017920 -0.019387 0.040979 0.037955 0.059124 0.041523 -0.011411 -0.015426 0.159475 -0.105550 -0.076099 -0.032912 0.109011 8.510258 4.648497 -1.531055 -0.898581 12.471531 2.112012 8.410747 0.000004 44 C 16.079435 6.724001 16.450060 -0.124503 33.793453 0.45025459E+03 0.10742770E+05 9.247371 7.208642 -0.162028 1.913815 0.999454 30.265202 89.383891 0.593155 0.432793 -1.047695 -0.000082 -0.020011 0.008233 0.021639 0.013674 0.028270 -0.023321 0.046157 -0.080560 -0.053806 0.006113 0.047692 10.370629 6.877034 -0.947025 -4.057354 11.366833 2.608086 12.868019 0.000000 45 C 16.335860 5.503299 15.818728 -0.015083 37.719693 0.43720402E+03 0.10226125E+05 9.745592 6.942869 0.067788 2.029595 0.999303 27.116105 76.114134 0.633365 0.413452 -1.073090 -0.007655 0.001392 0.044328 0.045006 0.007199 0.006457 0.006202 -0.005870 -0.044316 -0.017340 -0.000203 0.017543 11.857552 7.531916 0.410154 -5.418053 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0.15887217E+05 10.128871 7.903527 -0.076693 2.020881 0.994382 28.417419 76.858115 0.659602 0.370020 -1.127989 -0.002671 -0.009195 0.014580 0.017443 0.008229 0.007331 -0.055171 0.048138 -0.179738 -0.091995 0.036541 0.055453 11.735250 6.699081 -2.067464 0.619218 19.066527 -3.754419 9.440141 0.000001 134 O 7.762581 3.061655 11.114877 -0.547170 35.701409 0.52710178E+03 0.12592891E+05 8.551247 7.058465 0.476049 2.206705 0.997704 27.317103 71.288835 0.723299 0.354452 -1.144067 -0.043112 0.014256 -0.020807 0.049948 0.028761 -0.023125 0.039884 0.034059 0.176062 -0.078285 0.004080 0.074206 9.606925 5.098301 -0.320966 -0.507131 9.332370 2.842014 14.390104 -0.000002 135 O 12.699624 10.242680 11.023704 -0.565100 31.953735 0.52535545E+03 0.12554877E+05 7.925217 7.058873 0.552544 2.227050 0.997416 27.633112 72.389696 0.720606 0.355671 -1.141800 -0.023329 0.004733 -0.044692 0.050636 -0.018768 -0.013723 -0.038644 -0.024506 0.113729 -0.053282 -0.007015 0.060297 8.352523 5.412090 0.155196 -0.965511 8.830292 -1.580470 10.815189 -0.000005 136 O 12.603968 9.262106 9.048857 -0.571186 28.265244 0.45687212E+03 0.10522694E+05 7.202446 6.520872 0.926850 2.348644 0.998341 27.165891 69.412993 0.761949 0.349018 -1.149483 0.004370 0.021869 -0.001005 0.022324 -0.006114 0.007315 0.055621 0.057747 -0.210798 -0.100044 0.035370 0.064674 7.547952 5.743089 0.908230 0.117567 10.989711 1.246582 5.911055 -0.000004 137 O 14.969933 11.827866 5.397455 -0.557012 30.164392 0.48967189E+03 0.11502004E+05 7.615517 6.832062 0.683713 2.265308 0.997379 27.515802 71.542002 0.729471 0.357462 -1.139984 0.010409 0.009548 0.015855 0.021234 -0.017398 0.026716 0.053349 0.050721 -0.156727 -0.092372 0.033809 0.058563 8.074206 6.990225 -2.274246 -1.494197 8.370759 1.671523 8.861633 -0.000004 138 O 9.509212 1.723712 5.182768 -0.568141 34.550999 0.54051331E+03 0.13016215E+05 8.409232 7.162251 0.420661 2.180972 0.997171 27.852626 73.371361 0.714667 0.355897 -1.141013 0.012012 -0.027346 0.002624 0.029983 0.006909 0.007890 -0.060898 -0.054595 0.136047 -0.056171 -0.033067 0.089238 9.334212 5.584473 0.184876 -1.153592 9.130656 -2.407181 13.287507 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000045 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= 28676 The rms potential error without charges in kcal/mol is= 6.56307 The rms potential error with partial charges in kcal/mol is= 0.98031 The RRMSE value at monopole order= 0.14937 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.96042 The RRMSE value at monopole order with cloud penetration is= 0.14634 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70097 The RRMSE value at dipole order= 0.10680 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.67387 The RRMSE value at dipole order with cloud penetration= 0.10268 ****************************************************** 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.