106 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.251900 0.000000 0.000000 }, { 9.125812 15.806689 0.000000 }, { 9.124979 5.268362 14.903510 }] Zn 24.407877 12.254658 3.074743 0.946158 Zn 13.686039 6.064339 11.828767 0.946157 Zn 12.094814 8.820393 11.828767 0.946158 Zn 22.816652 15.010712 3.074743 0.946157 Zn 22.812491 13.170931 5.675257 0.949550 Zn 21.221643 12.252445 3.071613 0.950745 Zn 13.690200 7.904120 9.228253 0.949550 Zn 15.281048 8.822606 11.831897 0.950745 H 13.680365 2.840276 5.181950 0.117230 H 22.729341 16.358042 8.369811 0.117704 H 10.967514 1.214983 0.673639 0.121941 H 18.071051 13.590570 0.594650 0.119812 H 9.307394 13.637459 0.700465 0.118461 H 27.202848 10.647564 9.721560 0.117231 H 10.971641 9.569662 6.533699 0.117707 H 29.966805 12.184339 14.229871 0.121940 H 15.697464 12.220165 14.308860 0.119811 H 20.038619 19.833197 14.203045 0.118462 H 22.822326 18.234775 9.721560 0.117230 H 13.773350 4.717009 6.533699 0.117704 H 25.535177 19.860068 14.229871 0.121941 H 18.431640 7.484481 14.308860 0.119812 H 27.195297 7.437592 14.203045 0.118461 H 9.299843 10.427487 5.181950 0.117231 H 25.531050 11.505389 8.369811 0.117706 H 6.535886 8.890712 0.673639 0.121940 H 20.805227 8.854886 0.594650 0.119811 H 16.464072 1.241854 0.700465 0.118462 H 18.089959 10.444348 5.171518 0.118937 H 20.009847 11.552807 8.427935 0.110304 H 18.412732 10.630703 9.731992 0.118937 H 16.492844 9.522244 6.475575 0.110304 C 22.819852 16.113132 5.758716 0.590062 C 22.817961 17.332323 6.658888 -0.011130 C 13.698560 2.749618 6.110439 -0.106335 C 22.778638 17.206348 7.988281 -0.099214 C 20.292233 14.636935 1.636405 0.599170 C 19.261048 15.217598 0.788396 -0.016230 C 10.228333 0.716555 0.412827 -0.102714 C 18.151366 14.488398 0.362155 -0.097498 C 9.216145 14.516322 0.409847 -0.107350 C 11.138485 9.368824 9.144794 0.590063 C 10.083576 9.980048 8.244622 -0.011129 C 27.272263 10.586478 8.793071 -0.106339 C 10.212335 9.951117 6.915229 -0.099218 C 13.680706 10.819730 13.267105 0.599183 C 13.693420 12.003094 14.115114 -0.016232 C 30.768044 12.575282 14.490683 -0.102713 C 14.879762 12.599517 14.541355 -0.097496 C 19.323122 20.351646 14.493663 -0.107349 C 13.682839 4.961919 9.144794 0.590062 C 13.684730 3.742728 8.244622 -0.011130 C 22.804131 18.325433 8.793071 -0.106333 C 13.724053 3.868703 6.915229 -0.099212 C 16.210458 6.438116 13.267105 0.599170 C 17.241643 5.857453 14.115114 -0.016230 C 26.274358 20.358496 14.490683 -0.102714 C 18.351325 6.586653 14.541355 -0.097498 C 27.286546 6.558729 14.493663 -0.107350 C 25.364206 11.706227 5.758716 0.590063 C 26.419115 11.095003 6.658888 -0.011130 C 9.230428 10.488573 6.110439 -0.106336 C 26.290356 11.123934 7.988281 -0.099216 C 22.821985 10.255321 1.636405 0.599183 C 22.809271 9.071957 0.788396 -0.016232 C 5.734647 8.499769 0.412827 -0.102713 C 21.622929 8.475534 0.362155 -0.097496 C 17.179569 0.723405 0.409847 -0.107349 C 20.289259 11.714127 5.857079 0.624049 C 19.236993 11.106595 6.646965 -0.019912 C 18.171122 10.491208 6.095536 -0.094526 C 19.282538 11.132890 8.018088 -0.102166 C 25.319714 14.618491 1.713904 0.593194 C 26.402104 15.243416 0.789886 -0.016536 C 16.213432 9.360924 9.046431 0.624049 C 17.265698 9.968456 8.256545 -0.019912 C 18.331569 10.583843 8.807974 -0.094526 C 17.220153 9.942161 6.885422 -0.102166 C 11.182977 6.456560 13.189606 0.593194 C 10.100587 5.831635 14.113624 -0.016536 O 22.801570 14.987673 6.407019 -0.551553 O 22.845480 16.317610 4.526196 -0.518378 O 20.096012 13.417172 2.013464 -0.547490 O 21.258644 15.390902 1.971734 -0.536003 O 25.515002 13.409796 2.006012 -0.525323 O 12.122308 8.821935 8.496491 -0.551555 O 10.948588 9.448867 10.377314 -0.518383 O 14.835166 10.379791 12.890046 -0.547496 O 12.544550 10.359767 12.931776 -0.536008 O 12.132100 5.683096 12.897498 -0.525323 O 13.701121 6.087378 8.496491 -0.551553 O 13.657211 4.757441 10.377314 -0.518379 O 16.406679 7.657879 12.890046 -0.547490 O 15.244047 5.684149 12.931776 -0.536003 O 10.987689 7.665255 12.897498 -0.525323 O 24.380383 12.253116 6.407019 -0.551555 O 25.554103 11.626184 4.526196 -0.518383 O 21.667525 10.695260 2.013464 -0.547496 O 23.958141 10.715284 1.971734 -0.536008 O 24.370591 15.391955 2.006012 -0.525323 O 22.813616 13.171580 3.728858 -1.026202 O 21.252009 12.269977 6.392115 -0.538518 O 20.108644 11.609848 4.596242 -0.571557 O 13.689075 7.903471 11.174652 -1.026202 O 15.250682 8.805074 8.511395 -0.538518 O 16.394047 9.465203 10.307268 -0.571557 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 24.407877 12.254658 3.074743 0.946158 88.310982 0.17297522E+04 0.54144278E+05 16.481124 13.830062 0.092745 1.902385 0.998503 45.378269 124.146980 0.471891 0.414663 -1.130060 0.039208 -0.029118 -0.016352 0.051503 -0.067160 -0.052509 0.025909 0.080352 -0.114535 -0.062717 -0.056369 0.119086 20.470113 18.760658 2.088329 1.531964 21.139232 -0.643979 21.510448 0.000001 2 Zn 13.686039 6.064339 11.828767 0.946157 88.311230 0.17297620E+04 0.54144666E+05 16.481159 13.830107 0.092711 1.902374 0.998503 45.378369 124.147379 0.471890 0.414664 -1.130060 0.005614 -0.048515 0.016357 0.051505 0.001214 -0.003816 -0.058428 -0.156501 -0.114538 -0.062716 -0.056370 0.119086 20.470132 22.353142 0.014246 0.208276 17.546790 1.648703 21.510464 0.000002 3 Zn 12.094814 8.820393 11.828767 0.946158 88.310983 0.17297523E+04 0.54144280E+05 16.481125 13.830062 0.092745 1.902385 0.998503 45.378269 124.146982 0.471891 0.414663 -1.130060 -0.039208 0.029118 0.016352 0.051503 -0.067160 -0.052509 0.025909 0.080352 -0.114535 -0.062717 -0.056369 0.119086 20.470113 18.760658 2.088329 1.531963 21.139233 -0.643979 21.510448 0.000001 4 Zn 22.816652 15.010712 3.074743 0.946157 88.311231 0.17297621E+04 0.54144668E+05 16.481159 13.830107 0.092711 1.902374 0.998503 45.378369 124.147381 0.471890 0.414664 -1.130060 -0.005614 0.048515 -0.016357 0.051505 0.001214 -0.003816 -0.058428 -0.156501 -0.114538 -0.062716 -0.056370 0.119086 20.470133 22.353143 0.014246 0.208277 17.546791 1.648703 21.510464 0.000002 5 Zn 22.812491 13.170931 5.675257 0.949550 89.333571 0.17496162E+04 0.54957770E+05 16.650142 13.943232 0.073928 1.894998 0.998571 45.558320 125.118788 0.467955 0.416692 -1.127960 -0.007744 -0.004474 0.054079 0.054813 -0.001325 0.004989 0.002881 -0.001530 0.386198 -0.066067 -0.062836 0.128903 20.724981 22.654050 0.316320 -0.096591 22.288823 -0.055759 17.232069 0.000001 6 Zn 21.221643 12.252445 3.071613 0.950745 89.594202 0.17528093E+04 0.55086821E+05 16.690382 13.960944 0.065263 1.892003 0.998519 45.589587 125.264438 0.467377 0.416990 -1.127684 -0.047250 -0.027278 -0.012114 0.055887 0.073994 0.053332 0.030790 0.085436 -0.142843 -0.068902 -0.061632 0.130534 20.825697 18.902655 -2.460746 -1.196002 21.744003 -0.690520 21.830432 0.000001 7 Zn 13.690200 7.904120 9.228253 0.949550 89.333570 0.17496162E+04 0.54957768E+05 16.650142 13.943231 0.073928 1.894998 0.998571 45.558320 125.118786 0.467955 0.416692 -1.127960 0.007744 0.004474 -0.054079 0.054813 -0.001325 0.004989 0.002881 -0.001530 0.386198 -0.066067 -0.062836 0.128903 20.724980 22.654049 0.316320 -0.096591 22.288823 -0.055759 17.232068 0.000001 8 Zn 15.281048 8.822606 11.831897 0.950745 89.594200 0.17528093E+04 0.55086820E+05 16.690381 13.960943 0.065263 1.892003 0.998519 45.589587 125.264436 0.467377 0.416990 -1.127684 0.047250 0.027278 0.012114 0.055887 0.073994 0.053332 0.030790 0.085436 -0.142843 -0.068902 -0.061632 0.130534 20.825696 18.902655 -2.460746 -1.196002 21.744001 -0.690521 21.830431 0.000001 9 H 13.680365 2.840276 5.181950 0.117230 1.171287 0.83279162E+01 0.80734314E+02 1.689088 1.576970 -0.934529 2.435212 0.998771 3.203090 8.275912 0.564212 1.119803 -0.749765 -0.002428 0.005858 -0.037670 0.038200 0.000298 0.001275 -0.009294 -0.019987 0.038643 -0.016518 -0.002122 0.018640 1.747528 1.316399 0.001602 0.016772 1.565392 0.103234 2.360794 -0.000002 10 H 22.729341 16.358042 8.369811 0.117704 1.161388 0.82268361E+01 0.79534794E+02 1.681317 1.568717 -0.906562 2.448082 0.998985 3.193430 8.247546 0.564799 1.121728 -0.749222 -0.003637 -0.034903 0.017568 0.039244 0.002274 -0.001030 -0.010173 -0.022641 0.028908 -0.016365 -0.002145 0.018510 1.741082 1.312248 0.045924 -0.016941 2.335219 -0.157168 1.575778 -0.000002 11 H 10.967514 1.214983 0.673639 0.121941 1.122723 0.79765847E+01 0.76555716E+02 1.646949 1.547184 -0.917332 2.447947 0.998930 3.157152 8.135843 0.567084 1.125378 -0.748285 0.031394 0.023315 0.009725 0.040295 0.011532 0.004905 -0.002145 -0.010054 -0.035157 -0.015077 -0.003390 0.018467 1.700728 2.023890 0.249729 0.344302 1.594952 0.041164 1.483341 -0.000002 12 H 18.071051 13.590570 0.594650 0.119812 1.148369 0.82122739E+01 0.79386545E+02 1.672594 1.570894 -0.917382 2.447230 0.998886 3.177828 8.216223 0.562291 1.126838 -0.748110 -0.006300 -0.040486 0.009147 0.041982 0.009816 0.005773 -0.003276 -0.015214 -0.038475 -0.016870 -0.001966 0.018837 1.725141 1.495137 -0.049213 0.127799 2.189694 -0.302767 1.490590 -0.000002 13 H 9.307394 13.637459 0.700465 0.118461 1.152060 0.81763692E+01 0.78949503E+02 1.674420 1.565892 -0.907359 2.448935 0.998969 3.186613 8.233080 0.564057 1.124590 -0.748516 0.006377 -0.036624 0.012280 0.039151 -0.010759 -0.005223 -0.005504 -0.014137 -0.032730 -0.016682 -0.001850 0.018532 1.730970 1.493760 0.035056 -0.125018 2.174663 -0.356754 1.524486 -0.000002 14 H 27.202848 10.647564 9.721560 0.117231 1.171286 0.83279085E+01 0.80734216E+02 1.689087 1.576969 -0.934539 2.435208 0.998771 3.203089 8.275907 0.564213 1.119803 -0.749765 -0.003860 0.005030 0.037671 0.038200 -0.008506 -0.007411 0.005750 0.010512 0.038644 -0.016519 -0.002121 0.018640 1.747527 1.504532 -0.107015 0.097790 1.377257 -0.037092 2.360792 -0.000002 15 H 10.971641 9.569662 6.533699 0.117707 1.161373 0.82267061E+01 0.79533207E+02 1.681301 1.568704 -0.906580 2.448076 0.998984 3.193404 8.247456 0.564802 1.121727 -0.749222 0.032046 -0.014301 -0.017568 0.039245 -0.008667 -0.009325 0.004194 0.015261 0.028907 -0.016365 -0.002145 0.018511 1.741065 2.119232 -0.419986 -0.144580 1.528199 0.063911 1.575764 -0.000002 16 H 29.966805 12.184339 14.229871 0.121940 1.122710 0.79764556E+01 0.76553979E+02 1.646913 1.547153 -0.917336 2.447943 0.998931 3.157162 8.135777 0.567101 1.125350 -0.748292 -0.035887 -0.015530 -0.009725 0.040295 0.001411 0.000595 0.005320 0.025003 -0.035157 -0.015077 -0.003391 0.018468 1.700689 1.918407 0.310591 0.207790 1.700351 0.277584 1.483310 -0.000002 17 H 15.697464 12.220165 14.308860 0.119811 1.148327 0.82118784E+01 0.79381491E+02 1.672520 1.570830 -0.917383 2.447229 0.998886 3.177807 8.216012 0.562318 1.126800 -0.748119 0.038212 -0.014787 -0.009145 0.041982 -0.001680 0.000050 0.006637 0.024612 -0.038477 -0.016871 -0.001968 0.018838 1.725062 1.973344 -0.325332 -0.198292 1.711312 0.262039 1.490529 -0.000002 18 H 20.038619 19.833197 14.203045 0.118462 1.152039 0.81761843E+01 0.78947212E+02 1.674394 1.565869 -0.907363 2.448935 0.998969 3.186590 8.232974 0.564064 1.124583 -0.748517 0.028530 -0.023835 -0.012279 0.039151 -0.011503 -0.007377 -0.001772 -0.011564 -0.032732 -0.016681 -0.001852 0.018533 1.730941 2.034764 -0.277301 -0.371457 1.633596 0.070103 1.524463 -0.000002 19 H 22.822326 18.234775 9.721560 0.117230 1.171289 0.83279331E+01 0.80734518E+02 1.689090 1.576971 -0.934530 2.435211 0.998771 3.203092 8.275919 0.564212 1.119803 -0.749765 0.002428 -0.005858 0.037670 0.038200 0.000299 0.001275 -0.009294 -0.019987 0.038643 -0.016518 -0.002122 0.018640 1.747530 1.316400 0.001602 0.016772 1.565394 0.103234 2.360798 -0.000002 20 H 13.773350 4.717009 6.533699 0.117704 1.161390 0.82268509E+01 0.79534971E+02 1.681318 1.568718 -0.906564 2.448081 0.998985 3.193432 8.247552 0.564799 1.121727 -0.749222 0.003637 0.034903 -0.017568 0.039244 0.002274 -0.001030 -0.010173 -0.022641 0.028908 -0.016365 -0.002145 0.018510 1.741083 1.312249 0.045925 -0.016941 2.335222 -0.157169 1.575779 -0.000002 21 H 25.535177 19.860068 14.229871 0.121941 1.122722 0.79765808E+01 0.76555669E+02 1.646948 1.547184 -0.917332 2.447947 0.998930 3.157151 8.135840 0.567084 1.125378 -0.748285 -0.031394 -0.023315 -0.009725 0.040295 0.011532 0.004905 -0.002145 -0.010054 -0.035157 -0.015077 -0.003390 0.018467 1.700728 2.023890 0.249729 0.344302 1.594952 0.041164 1.483341 -0.000002 22 H 18.431640 7.484481 14.308860 0.119812 1.148370 0.82122816E+01 0.79386649E+02 1.672596 1.570895 -0.917383 2.447230 0.998886 3.177828 8.216228 0.562290 1.126839 -0.748109 0.006300 0.040486 -0.009147 0.041982 0.009816 0.005773 -0.003276 -0.015214 -0.038475 -0.016870 -0.001966 0.018837 1.725143 1.495138 -0.049213 0.127799 2.189697 -0.302768 1.490592 -0.000002 23 H 27.195297 7.437592 14.203045 0.118461 1.152061 0.81763739E+01 0.78949565E+02 1.674421 1.565893 -0.907360 2.448935 0.998969 3.186613 8.233083 0.564056 1.124591 -0.748516 -0.006377 0.036624 -0.012280 0.039151 -0.010759 -0.005223 -0.005504 -0.014137 -0.032730 -0.016682 -0.001850 0.018532 1.730971 1.493761 0.035056 -0.125018 2.174665 -0.356754 1.524487 -0.000002 24 H 9.299843 10.427487 5.181950 0.117231 1.171288 0.83279260E+01 0.80734432E+02 1.689090 1.576971 -0.934540 2.435207 0.998771 3.203091 8.275916 0.564212 1.119803 -0.749765 0.003860 -0.005030 -0.037671 0.038200 -0.008506 -0.007411 0.005750 0.010512 0.038644 -0.016519 -0.002121 0.018640 1.747530 1.504534 -0.107015 0.097790 1.377259 -0.037092 2.360796 -0.000002 25 H 25.531050 11.505389 8.369811 0.117706 1.161374 0.82267155E+01 0.79533316E+02 1.681303 1.568705 -0.906581 2.448076 0.998984 3.193405 8.247458 0.564802 1.121727 -0.749222 -0.032046 0.014301 0.017568 0.039245 -0.008667 -0.009326 0.004194 0.015261 0.028907 -0.016365 -0.002145 0.018511 1.741066 2.119234 -0.419986 -0.144581 1.528200 0.063911 1.575765 -0.000002 26 H 6.535886 8.890712 0.673639 0.121940 1.122711 0.79764633E+01 0.76554075E+02 1.646914 1.547154 -0.917337 2.447943 0.998931 3.157163 8.135782 0.567101 1.125350 -0.748292 0.035887 0.015530 0.009725 0.040295 0.001411 0.000595 0.005320 0.025003 -0.035157 -0.015077 -0.003391 0.018468 1.700691 1.918408 0.310591 0.207790 1.700352 0.277584 1.483311 -0.000002 27 H 20.805227 8.854886 0.594650 0.119811 1.148327 0.82118784E+01 0.79381491E+02 1.672520 1.570830 -0.917384 2.447229 0.998886 3.177807 8.216012 0.562318 1.126800 -0.748119 -0.038213 0.014787 0.009145 0.041982 -0.001680 0.000050 0.006637 0.024612 -0.038477 -0.016871 -0.001968 0.018839 1.725062 1.973344 -0.325332 -0.198292 1.711312 0.262039 1.490529 -0.000002 28 H 16.464072 1.241854 0.700465 0.118462 1.152040 0.81761855E+01 0.78947222E+02 1.674393 1.565869 -0.907363 2.448935 0.998969 3.186591 8.232975 0.564064 1.124582 -0.748518 -0.028530 0.023835 0.012279 0.039151 -0.011503 -0.007377 -0.001772 -0.011564 -0.032732 -0.016681 -0.001852 0.018533 1.730941 2.034763 -0.277301 -0.371457 1.633595 0.070103 1.524463 -0.000002 29 H 18.089959 10.444348 5.171518 0.118937 1.149262 0.81410518E+01 0.78505378E+02 1.671497 1.562042 -0.912320 2.448154 0.998954 3.173429 8.187477 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10.083576 9.980048 8.244622 -0.011129 37.691868 0.39293337E+03 0.89400428E+04 9.770505 6.554350 0.011836 2.017141 0.999413 26.449200 72.994822 0.656619 0.409988 -1.076377 -0.027740 0.013601 -0.025862 0.040290 0.005399 -0.000585 0.001098 -0.004793 -0.024132 -0.008250 -0.001699 0.009950 14.012495 17.092104 -6.878977 6.826728 9.085204 -4.061396 15.860176 0.000000 44 C 27.272263 10.586478 8.793071 -0.106339 34.094871 0.38990676E+03 0.89295110E+04 9.174374 6.606465 0.072568 2.000466 0.999728 28.583401 81.368436 0.637133 0.419767 -1.061010 -0.005968 0.006178 -0.027581 0.028888 0.010023 -0.010630 0.006637 -0.009408 0.072039 -0.026205 -0.000935 0.027140 11.847777 14.768828 -5.555537 4.694468 7.987435 -2.591425 12.787069 -0.000001 45 C 10.212335 9.951117 6.915229 -0.099218 33.955654 0.38611025E+03 0.88253685E+04 9.166676 6.588295 0.043309 1.993500 0.999684 28.477492 81.120342 0.635651 0.421566 -1.059347 -0.022423 0.014886 0.003649 0.027161 -0.003776 -0.020833 0.012537 0.008844 -0.041657 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0.030007 0.050075 10.429936 16.008215 6.293209 -0.935596 8.741595 -0.540172 6.539998 0.000001 103 O 20.108644 11.609848 4.596242 -0.571557 34.479990 0.46903212E+03 0.10846600E+05 8.298923 6.536489 0.609753 2.250112 0.998496 26.887126 68.276242 0.775349 0.341600 -1.158586 -0.010173 -0.005871 0.019664 0.022905 -0.036926 0.006117 0.003527 -0.042616 0.192605 -0.075092 0.010533 0.064560 10.429382 7.945375 1.604291 -4.085916 6.092936 -2.359029 17.249837 0.000001 104 O 13.689075 7.903471 11.174652 -1.026202 57.530668 0.12786214E+04 0.37899100E+05 11.235942 10.463183 -0.032362 1.910570 0.997993 37.358699 106.526557 0.643580 0.321083 -1.179621 0.004043 0.002334 -0.002190 0.005157 -0.003303 -0.002658 -0.001540 -0.003802 -0.010196 -0.005893 0.000384 0.005510 12.874511 12.833698 0.016024 -0.013392 12.815181 -0.007727 12.974653 0.000001 105 O 15.250682 8.805074 8.511395 -0.538518 33.804488 0.43422776E+03 0.98700913E+04 8.213283 6.312138 0.536684 2.238854 0.998298 26.250412 66.528006 0.783134 0.344086 -1.154137 0.018121 0.010465 0.006601 0.021942 0.003804 0.031717 0.018303 0.004398 -0.206404 -0.080082 0.030007 0.050075 10.429936 16.008215 6.293210 -0.935596 8.741595 -0.540172 6.539998 0.000001 106 O 16.394047 9.465203 10.307268 -0.571557 34.479991 0.46903214E+03 0.10846601E+05 8.298923 6.536489 0.609753 2.250112 0.998496 26.887127 68.276244 0.775349 0.341600 -1.158586 0.010173 0.005871 -0.019664 0.022905 -0.036926 0.006117 0.003527 -0.042616 0.192605 -0.075092 0.010533 0.064560 10.429382 7.945375 1.604291 -4.085916 6.092936 -2.359029 17.249837 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000010 The total net atomic charge of the unit cell is -0.000004 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= 870670 The rms potential error without charges in kcal/mol is= 1.67345 The rms potential error with partial charges in kcal/mol is= 0.70925 The RRMSE value at monopole order= 0.42383 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71443 The RRMSE value at monopole order with cloud penetration is= 0.42692 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24085 The RRMSE value at dipole order= 0.14392 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23186 The RRMSE value at dipole order with cloud penetration= 0.13855 ****************************************************** 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.