156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.171600 0.000000 0.000000 }, { 0.000000 17.744000 0.000000 }, { 0.000000 -8.872000 15.366755 }] Zn 8.830068 5.386724 7.008777 0.693975 Zn 5.439568 12.248417 7.197327 0.694448 Zn 2.048967 8.980859 1.160651 0.693060 Zn 3.744268 3.485276 8.357978 0.693975 Zn 0.353768 -3.376417 8.169428 0.694448 Zn 7.134767 -0.108859 14.206104 0.693060 H 9.860349 3.342082 8.026056 0.260123 H 9.603008 2.860333 5.824000 0.129252 H 8.092525 2.564895 6.120579 0.112526 H 7.846372 2.168317 8.672997 0.078707 H 8.276631 -1.941194 6.758299 0.093027 H 0.935787 1.513563 7.618837 0.129771 H 7.659215 0.191635 6.131335 0.137634 H 1.466745 -0.662738 8.219677 0.100278 H 9.377198 3.057291 10.243479 0.151715 H 7.906385 3.306594 10.724458 0.174025 H 8.727233 4.475037 10.077518 0.156674 H 6.469850 -3.592273 8.459399 0.259147 H 6.212508 -5.258434 9.977634 0.128810 H 4.702026 -4.853871 10.085201 0.111761 H 4.455873 -2.445123 9.152439 0.078875 H 4.886131 -2.048545 13.668729 0.092160 H 7.716888 -3.030675 10.246552 0.129630 H 4.268715 -3.657926 12.135126 0.135683 H 8.247845 -1.422182 11.830865 0.100044 H 5.986699 -1.529533 7.597324 0.153387 H 4.515885 -1.237644 7.140931 0.175084 H 5.336733 -2.382132 6.452500 0.157371 H 3.079248 0.250190 14.248055 0.257851 H 2.821907 2.398102 14.931876 0.129425 H 1.311424 2.288976 14.527730 0.111096 H 1.065272 0.276806 12.908074 0.079338 H 1.495530 3.989738 10.306483 0.092553 H 4.326287 1.517112 12.868121 0.128341 H 0.878114 3.466290 12.467048 0.135566 H 4.857244 2.084920 10.682968 0.098884 H 2.596097 -1.527758 12.892707 0.150889 H 1.125284 -2.068950 12.868121 0.173869 H 1.946132 -2.092905 14.203492 0.156787 H 4.774549 5.529918 7.340699 0.260123 H 4.517208 6.011667 9.542755 0.129252 H 3.006725 6.307105 9.246176 0.112526 H 2.760572 6.703683 6.693758 0.078707 H 3.190831 10.813194 8.608456 0.093027 H 6.021587 7.358437 7.747918 0.129771 H 2.573415 8.680365 9.235420 0.137634 H 6.552545 9.534738 7.147078 0.100278 H 4.291398 5.814709 5.123276 0.151715 H 2.820585 5.565406 4.642297 0.174025 H 3.641433 4.396963 5.289237 0.156674 H 1.384050 12.464273 6.907356 0.259147 H 1.126708 14.130434 5.389121 0.128810 H 9.787826 13.725871 5.281554 0.111761 H 9.541673 11.317123 6.214316 0.078875 H 9.971931 10.920545 1.698026 0.092160 H 2.631088 11.902675 5.120203 0.129630 H 9.354515 12.529926 3.231629 0.135683 H 3.162045 10.294182 3.535890 0.100044 H 0.900899 10.401533 7.769431 0.153387 H 9.601685 10.109644 8.225824 0.175084 H 0.250933 11.254132 8.914255 0.157371 H 8.165048 8.621810 1.118700 0.257851 H 7.907707 6.473898 0.434879 0.129425 H 6.397224 6.583024 0.839025 0.111096 H 6.151072 8.595194 2.458681 0.079338 H 6.581330 4.882262 5.060272 0.092553 H 9.412087 7.354888 2.498634 0.128341 H 5.963914 5.405710 2.899707 0.135566 H 9.943044 6.787080 4.683787 0.098884 H 7.681897 10.399758 2.474048 0.150889 H 6.211084 10.940950 2.498634 0.173869 H 7.031932 10.964905 1.163263 0.156787 C 9.331426 1.109000 6.838206 0.163228 C 6.754960 3.903680 8.368735 0.593334 C 8.985591 2.537392 6.500137 -0.130837 C 8.039633 3.128267 8.679143 0.039274 C 8.850309 -1.234095 6.944237 0.080551 C 0.333628 0.827758 7.442119 -0.187424 C 8.470908 0.046134 6.561604 -0.203570 C 0.654034 -0.487073 7.801702 0.107361 C 8.561436 3.529282 10.059078 -0.488418 C 5.940926 -3.504440 10.987230 0.163294 C 3.364460 -3.576303 7.801702 0.592428 C 5.595092 -4.511412 9.919240 -0.128999 C 4.649133 -2.919775 8.318024 0.041271 C 5.459810 -2.241067 12.963395 0.080736 C 7.114729 -2.840814 10.928836 -0.189413 C 5.080409 -3.212551 12.045999 -0.201223 C 7.435134 -1.871992 11.887722 0.110718 C 5.170936 -1.925224 7.280769 -0.492970 C 2.550325 2.395440 12.908074 0.165154 C -0.026141 -0.327377 14.563074 0.589745 C 2.204491 1.974020 14.314132 -0.130799 C 1.258532 -0.208492 13.736342 0.035923 C 2.069209 3.475162 10.825879 0.082337 C 3.724128 2.013057 12.362554 -0.186741 C 1.689808 3.166417 12.125906 -0.203067 C 4.044533 2.359065 11.044087 0.109719 C 1.780335 -1.604058 13.393664 -0.486455 C 4.245626 7.763000 8.528549 0.163228 C 1.669160 4.968320 6.998020 0.593334 C 3.899791 6.334608 8.866618 -0.130837 C 2.953833 5.743733 6.687612 0.039274 C 3.764509 10.106095 8.422518 0.080551 C 5.419428 8.044242 7.924636 -0.187424 C 3.385108 8.825866 8.805151 -0.203570 C 5.739834 9.359073 7.565053 0.107361 C 3.475636 5.342718 5.307677 -0.488417 C 0.855126 12.376440 4.379525 0.163294 C 8.450260 12.448303 7.565053 0.592428 C 0.509292 13.383412 5.447515 -0.128999 C 9.734933 11.791775 7.048731 0.041271 C 0.374010 11.113067 2.403360 0.080736 C 2.028929 11.712814 4.437919 -0.189413 C -0.005391 12.084551 3.320756 -0.201223 C 2.349334 10.743992 3.479033 0.110718 C 0.085136 10.797224 8.085986 -0.492970 C 7.636125 6.476560 2.458681 0.165154 C 5.059659 9.199377 0.803681 0.589745 C 7.290291 6.897980 1.052623 -0.130799 C 6.344332 9.080492 1.630413 0.035923 C 7.155009 5.396838 4.540876 0.082337 C 8.809928 6.858943 3.004201 -0.186741 C 6.775608 5.705583 3.240849 -0.203067 C 9.130333 6.512935 4.322668 0.109719 C 6.866135 10.476058 1.973091 -0.486455 Br 9.138877 7.198830 8.473382 -0.540024 Br 5.748378 12.610750 4.895694 -0.540149 Br 2.357777 6.806421 1.997678 -0.540105 Br 4.053077 1.673170 6.893373 -0.540024 Br 0.662578 -3.738750 10.471061 -0.540149 Br 7.443577 2.065579 13.369077 -0.540105 N 9.036449 3.425479 7.648034 -0.343697 N 9.988511 -1.489609 7.558907 -0.193699 N 5.645950 -3.961348 8.576186 -0.343925 N 6.598012 -1.580990 12.877341 -0.194513 N 2.255349 0.535869 14.509290 -0.338482 N 3.207411 3.070599 10.297263 -0.195149 N 3.950649 5.446521 7.718721 -0.343697 N 4.902711 10.361609 7.807848 -0.193699 N 0.560150 12.833348 6.790569 -0.343925 N 1.512212 10.452990 2.489414 -0.194513 N 7.341149 8.336131 0.857465 -0.338482 N 8.293211 5.801401 5.069492 -0.195149 O 6.796663 4.828409 7.523102 -0.550745 O 5.739834 3.559446 9.032579 -0.563014 O 3.406164 12.972993 7.423679 -0.550592 O 2.349334 -2.829281 7.767895 -0.562837 O 0.015563 8.814598 0.419973 -0.548769 O 9.130333 -0.730166 13.933037 -0.561224 O 1.710863 4.043591 7.843653 -0.550745 O 0.654034 5.312554 6.334176 -0.563014 O 8.491964 -4.100993 7.943076 -0.550592 O 7.435134 11.701281 7.598860 -0.562837 O 5.101363 0.057402 14.946782 -0.548769 O 4.044533 9.602166 1.433718 -0.561224 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 8.830068 5.386724 7.008777 0.693975 104.475168 0.22739698E+04 0.76145891E+05 18.563584 15.977744 0.324386 1.926362 0.996514 51.051730 144.017580 0.434477 0.420996 -1.126843 0.015094 0.020246 0.007143 0.026244 0.024741 -0.043395 0.022377 0.110377 -0.084194 -0.073342 -0.014301 0.087643 22.277151 24.256841 0.504830 -0.553553 23.427179 -5.931348 19.147432 0.000004 2 Zn 5.439568 12.248417 7.197327 0.694448 104.440832 0.22731076E+04 0.76108145E+05 18.557437 15.972987 0.324269 1.926210 0.996493 51.037571 143.958994 0.434622 0.420904 -1.126928 0.014635 -0.003674 -0.020482 0.025440 -0.048796 0.000244 -0.016769 0.118623 -0.055798 -0.072130 -0.014309 0.086439 22.269224 24.255206 -0.732273 -0.161127 25.340039 4.815384 17.212428 0.000004 3 Zn 2.048967 8.980859 1.160651 0.693060 104.527263 0.22760685E+04 0.76229527E+05 18.563026 15.979951 0.325512 1.926453 0.996517 51.061795 144.032559 0.434682 0.420724 -1.127087 0.014694 -0.016503 0.013370 0.025827 0.024531 0.042785 -0.006131 0.080587 -0.169465 -0.072709 -0.013862 0.086571 22.273305 24.258009 0.228094 0.715616 15.082377 1.114382 27.479527 0.000004 4 Zn 3.744268 3.485276 8.357978 0.693975 104.475166 0.22739697E+04 0.76145888E+05 18.563583 15.977744 0.324386 1.926362 0.996514 51.051729 144.017576 0.434477 0.420996 -1.126843 0.015094 -0.020246 -0.007143 0.026244 -0.024741 0.043395 0.022377 0.110377 -0.084194 -0.073342 -0.014301 0.087643 22.277150 24.256840 -0.504830 0.553552 23.427178 -5.931348 19.147432 0.000004 5 Zn 0.353768 -3.376417 8.169428 0.694448 104.440837 0.22731077E+04 0.76108150E+05 18.557438 15.972988 0.324269 1.926210 0.996493 51.037573 143.959003 0.434622 0.420905 -1.126928 0.014635 0.003674 0.020482 0.025440 0.048796 -0.000244 -0.016768 0.118623 -0.055798 -0.072130 -0.014309 0.086439 22.269226 24.255208 0.732273 0.161127 25.340040 4.815384 17.212429 0.000004 6 Zn 7.134767 -0.108859 14.206104 0.693060 104.527272 0.22760687E+04 0.76229537E+05 18.563027 15.979952 0.325512 1.926453 0.996517 51.061798 144.032567 0.434682 0.420724 -1.127087 0.014694 0.016503 -0.013370 0.025827 -0.024531 -0.042784 -0.006131 0.080587 -0.169465 -0.072709 -0.013862 0.086571 22.273305 24.258010 -0.228094 -0.715616 15.082378 1.114382 27.479528 0.000004 7 H 9.860349 3.342082 8.026056 0.260123 0.622299 0.42404843E+01 0.36786983E+02 1.377162 1.340133 -1.320164 2.324235 0.995882 3.217166 9.492523 0.444545 1.588224 -0.648553 0.024978 -0.006988 0.016116 0.030536 -0.003863 0.000854 0.005744 0.005654 0.036945 -0.012198 -0.001568 0.013766 1.425038 1.763107 0.060582 0.085206 1.247434 0.014522 1.264574 0.000000 8 H 9.603008 2.860333 5.824000 0.129252 1.198279 0.93209070E+01 0.94250623E+02 1.838530 1.765597 -0.758172 2.528191 0.999290 3.315382 9.157402 0.482974 1.254170 -0.718700 0.026967 0.010822 -0.023969 0.037668 0.003310 -0.008371 0.001903 0.010087 0.032394 -0.012375 -0.002905 0.015280 1.886465 1.877439 0.257709 -0.389339 1.854275 -0.349284 1.927682 -0.000001 9 H 8.092525 2.564895 6.120579 0.112526 1.199649 0.95816170E+01 0.98342716E+02 1.878984 1.818543 -0.950548 2.427738 0.996511 3.598723 10.280168 0.461066 1.294313 -0.707367 -0.030485 -0.000429 -0.009414 0.031908 -0.001730 0.003007 0.007431 0.003302 0.009816 -0.009185 0.000754 0.008431 1.918009 2.280856 -0.186040 0.309780 1.799396 -0.117570 1.673777 -0.000000 10 H 7.846372 2.168317 8.672997 0.078707 1.220648 0.10100315E+02 0.10499524E+03 1.880184 1.849756 -0.972557 2.396876 0.996348 3.826006 10.983318 0.463816 1.270355 -0.710994 -0.005826 -0.040376 0.007279 0.041438 0.005904 -0.002544 -0.004512 -0.010113 0.012793 -0.009920 -0.000244 0.010164 1.913277 1.688166 0.072657 -0.087577 2.448880 0.015223 1.602785 -0.000000 11 H 8.276631 -1.941194 6.758299 0.093027 1.243938 0.87422130E+01 0.88027115E+02 1.931091 1.740301 -1.077402 2.358832 0.996956 3.715425 10.643462 0.468222 1.299149 -0.704034 -0.029548 -0.031611 -0.011241 0.044707 0.005101 0.012441 -0.000211 0.005293 -0.022248 -0.015240 0.000211 0.015029 2.072448 2.119670 0.617073 0.074584 2.647393 0.139390 1.450281 -0.000000 12 H 0.935787 1.513563 7.618837 0.129771 1.002746 0.71290712E+01 0.69218493E+02 1.756530 1.636500 -1.376687 2.235033 0.993455 3.792813 11.190417 0.447803 1.408738 -0.679923 0.021281 0.024838 0.003825 0.032930 0.000163 0.010000 -0.003185 -0.005770 -0.010645 -0.012764 0.003985 0.008778 1.839253 1.899087 0.444334 0.131872 2.275150 0.101393 1.343523 0.000000 13 H 7.659215 0.191635 6.131335 0.137634 1.181008 0.89052932E+01 0.89147951E+02 1.813171 1.725637 -0.946157 2.447218 0.998743 3.310520 9.138592 0.487934 1.253955 -0.717756 -0.030740 0.004058 -0.017920 0.035812 0.004906 0.012641 -0.001966 -0.003061 -0.024566 -0.017382 0.004980 0.012402 1.827226 2.202308 -0.083949 0.346978 1.727185 -0.088157 1.552184 -0.000002 14 H 1.466745 -0.662738 8.219677 0.100278 1.298843 0.93955547E+01 0.96218766E+02 1.975342 1.796937 -1.266989 2.275872 0.994438 3.763556 10.833437 0.464082 1.288767 -0.706233 0.043568 -0.005186 0.019880 0.048170 0.006118 0.015245 0.001482 0.007248 -0.011954 -0.015621 -0.002870 0.018491 2.081642 2.643572 -0.397926 0.470105 1.938845 -0.107726 1.662509 -0.000001 15 H 9.377198 3.057291 10.243479 0.151715 0.983082 0.71257459E+01 0.68312022E+02 1.678430 1.592106 -0.823210 2.498671 0.998909 3.376491 9.499834 0.478955 1.333967 -0.697996 0.009504 -0.007719 0.000814 0.012271 -0.001916 0.001026 0.006215 -0.000323 0.000606 -0.006756 0.000349 0.006407 1.742156 2.222842 -0.387664 0.279409 1.506149 -0.152031 1.497478 -0.000001 16 H 7.906385 3.306594 10.724458 0.174025 0.982436 0.71294151E+01 0.68698764E+02 1.707161 1.614728 -1.216417 2.327836 0.996303 3.427271 9.826725 0.463484 1.371438 -0.689720 -0.014937 -0.003323 0.012249 0.019601 0.001841 -0.003588 0.003921 0.002431 0.013948 -0.006884 -0.000270 0.007154 1.755510 1.917466 0.175647 -0.454716 1.401737 -0.256796 1.947326 -0.000001 17 H 8.727233 4.475037 10.077518 0.156674 1.153985 0.92544210E+01 0.94609131E+02 1.864905 1.814662 -1.107398 2.361781 0.997909 3.546817 10.269190 0.449003 1.334361 -0.698688 -0.002031 0.013265 0.000255 0.013422 -0.002553 0.002875 0.001730 0.004328 0.015277 -0.006582 0.000223 0.006359 1.878562 1.630428 0.150564 0.037290 2.444626 -0.090221 1.560631 -0.000000 18 H 6.469850 -3.592273 8.459399 0.259147 0.625075 0.42658642E+01 0.37073671E+02 1.382790 1.345314 -1.330654 2.318941 0.995726 3.230421 9.549668 0.442972 1.591006 -0.648072 0.024975 0.016761 -0.002153 0.030155 0.003134 0.003049 -0.012080 -0.005238 0.003796 -0.012520 -0.001192 0.013712 1.431110 1.771748 0.043777 -0.095894 1.252426 -0.014654 1.269156 0.000000 19 H 6.212508 -5.258434 9.977634 0.128810 1.198719 0.93201445E+01 0.94191445E+02 1.834103 1.761505 -0.749755 2.530476 0.999344 3.317437 9.144855 0.485446 1.248465 -0.719898 0.027469 -0.026496 0.002306 0.038235 -0.008739 0.001516 -0.010286 -0.004143 -0.009643 -0.012268 -0.003010 0.015278 1.881795 1.873294 -0.464641 -0.028440 2.205737 0.142151 1.566353 -0.000001 20 H 4.702026 -4.853871 10.085201 0.111761 1.206127 0.96475010E+01 0.99198905E+02 1.886410 1.825282 -0.956749 2.424351 0.996374 3.609312 10.323249 0.459979 1.295020 -0.707198 -0.030514 -0.007999 0.005087 0.031953 0.003598 -0.000089 -0.006611 0.004793 0.014389 -0.009267 0.000729 0.008538 1.925821 2.290835 0.364058 0.006286 1.814237 0.113934 1.672391 -0.000000 21 H 4.455873 -2.445123 9.152439 0.078875 1.222655 0.10123643E+02 0.10532836E+03 1.884659 1.853834 -1.060364 2.358508 0.995289 3.830119 11.010066 0.462447 1.273022 -0.710420 -0.005790 0.026590 0.031001 0.041250 -0.004905 -0.003856 0.001634 -0.015016 -0.001720 -0.009853 -0.000114 0.009967 1.917998 1.691755 -0.112729 -0.019353 1.805364 0.360696 2.256874 -0.000000 22 H 4.886131 -2.048545 13.668729 0.092160 1.246569 0.87623041E+01 0.88242989E+02 1.930250 1.739604 -1.066930 2.362707 0.997058 3.716480 10.632704 0.469603 1.295131 -0.704876 -0.029718 0.006497 0.033249 0.045065 0.008141 -0.010405 0.003772 0.011255 -0.003925 -0.015029 0.000282 0.014748 2.071468 2.119121 -0.243807 -0.571384 1.628086 0.448183 2.467197 -0.000000 23 H 7.716888 -3.030675 10.246552 0.129630 1.001301 0.71140428E+01 0.68986001E+02 1.749478 1.630730 -1.345143 2.247672 0.993737 3.781695 11.124185 0.450591 1.401777 -0.681260 0.021171 -0.009401 -0.023603 0.033071 0.008619 -0.005301 0.005079 -0.002163 0.000127 -0.012875 0.004193 0.008682 1.831363 1.890809 -0.106852 -0.446859 1.483413 0.350232 2.119867 0.000000 24 H 4.268715 -3.657926 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0.135566 1.180081 0.88926180E+01 0.88936780E+02 1.806922 1.720178 -0.924753 2.454572 0.999021 3.312994 9.123457 0.490801 1.247810 -0.719063 -0.031499 0.013589 0.012727 0.036589 -0.013393 -0.002375 -0.005045 0.008970 0.011085 -0.017398 0.004986 0.012412 1.820806 2.193528 -0.256956 -0.244495 1.514979 -0.031655 1.753911 -0.000002 36 H 4.857244 2.084920 10.682968 0.098884 1.300688 0.94090638E+01 0.96340887E+02 1.972573 1.794734 -1.251206 2.281311 0.994506 3.764100 10.815436 0.465969 1.283764 -0.707293 0.044137 -0.015265 -0.014607 0.048933 -0.016045 -0.002295 -0.001595 0.007949 -0.010851 -0.015331 -0.003038 0.018369 2.078518 2.639150 -0.207623 -0.578292 1.636217 -0.065691 1.960187 -0.000001 37 H 2.596097 -1.527758 12.892707 0.150889 0.985930 0.71510670E+01 0.68618689E+02 1.682016 1.595189 -0.831718 2.494731 0.998846 3.381812 9.520646 0.478354 1.334396 -0.697908 0.009435 0.002667 -0.006834 0.011951 0.000187 -0.002472 -0.003025 -0.005564 -0.016169 -0.006979 0.000610 0.006369 1.746107 2.228895 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1.181007 0.89052839E+01 0.89147830E+02 1.813169 1.725636 -0.946157 2.447218 0.998743 3.310519 9.138586 0.487934 1.253954 -0.717756 -0.030740 -0.004058 0.017920 0.035812 -0.004906 -0.012641 -0.001966 -0.003061 -0.024566 -0.017382 0.004980 0.012402 1.827224 2.202306 0.083949 -0.346978 1.727183 -0.088157 1.552183 -0.000001 47 H 6.552545 9.534738 7.147078 0.100278 1.298843 0.93955547E+01 0.96218766E+02 1.975342 1.796937 -1.266989 2.275872 0.994438 3.763556 10.833437 0.464082 1.288767 -0.706233 0.043568 0.005186 -0.019880 0.048170 -0.006118 -0.015245 0.001482 0.007248 -0.011954 -0.015621 -0.002870 0.018491 2.081642 2.643572 0.397926 -0.470105 1.938845 -0.107726 1.662509 -0.000001 48 H 4.291398 5.814709 5.123276 0.151715 0.983082 0.71257459E+01 0.68312022E+02 1.678430 1.592106 -0.823210 2.498671 0.998909 3.376491 9.499834 0.478955 1.333967 -0.697996 0.009504 0.007719 -0.000814 0.012271 0.001916 -0.001026 0.006215 -0.000323 0.000606 -0.006756 0.000349 0.006407 1.742156 2.222842 0.387665 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22.717596 22.287486 1.770086 2.048341 0.999282 106.860964 325.164518 0.556672 0.248698 -1.310588 0.014532 0.012280 -0.189674 0.190626 -0.005585 -0.028305 0.012287 0.097884 0.670807 -0.161363 -0.065431 0.226793 23.299985 21.815162 0.245773 -0.850769 17.536582 5.483670 30.548210 -0.000001 129 Br 2.357777 6.806421 1.997678 -0.540105 212.630556 0.74902022E+04 0.33138290E+06 22.716845 22.287391 1.763985 2.046784 0.999289 106.864790 325.175216 0.556690 0.248689 -1.310603 0.014466 -0.170321 0.084259 0.190573 -0.022186 0.019528 -0.172543 -0.180272 -0.162628 -0.161400 -0.065709 0.227109 23.298373 21.813779 -0.858989 0.212452 22.544823 -8.372671 25.536517 -0.000001 130 Br 4.053077 1.673170 6.893373 -0.540024 212.559514 0.74866080E+04 0.33118239E+06 22.711433 22.281398 1.769287 2.048162 0.999282 106.850220 325.104863 0.556792 0.248674 -1.310629 0.014787 -0.158098 -0.105457 0.190617 -0.027988 -0.009142 0.160250 -0.201779 -0.225995 -0.161321 -0.065843 0.227164 23.293448 21.808328 -0.612718 -0.637294 32.034921 2.891714 16.037094 -0.000002 131 Br 0.662578 -3.738750 10.471061 -0.540149 212.630517 0.74899773E+04 0.33137105E+06 22.717597 22.287487 1.770086 2.048341 0.999282 106.860965 325.164525 0.556672 0.248698 -1.310588 0.014532 -0.012279 0.189674 0.190626 0.005585 0.028305 0.012287 0.097884 0.670808 -0.161363 -0.065431 0.226794 23.299986 21.815163 -0.245773 0.850769 17.536582 5.483671 30.548211 -0.000001 132 Br 7.443577 2.065579 13.369077 -0.540105 212.630543 0.74902016E+04 0.33138287E+06 22.716844 22.287390 1.763985 2.046784 0.999289 106.864787 325.175203 0.556690 0.248689 -1.310603 0.014466 0.170321 -0.084259 0.190573 0.022187 -0.019528 -0.172543 -0.180272 -0.162628 -0.161400 -0.065709 0.227109 23.298372 21.813778 0.858989 -0.212452 22.544822 -8.372671 25.536516 -0.000002 133 N 9.036449 3.425479 7.648034 -0.343697 31.920166 0.52556455E+03 0.12952666E+05 8.989584 7.806814 -0.728194 1.783014 0.997877 30.220283 88.874391 0.571505 0.434863 -1.053012 -0.068288 -0.118905 -0.016547 0.138114 0.012160 -0.032302 0.067178 0.085574 0.228371 -0.110244 0.002533 0.107711 10.220791 11.015791 -0.542399 -2.466231 10.371340 0.662447 9.275242 0.000001 134 N 9.988511 -1.489609 7.558907 -0.193699 35.259290 0.46966628E+03 0.11059623E+05 8.985752 7.011647 0.010949 2.047878 0.998314 26.779962 72.721049 0.662633 0.392538 -1.099320 -0.027308 0.122688 -0.039995 0.131900 0.026493 0.002268 0.021345 0.100389 0.000459 -0.063294 0.005617 0.057677 10.600704 11.469125 0.158768 2.236058 14.845109 -0.074083 5.487880 0.000001 135 N 5.645950 -3.961348 8.576186 -0.343925 31.930653 0.52580872E+03 0.12959848E+05 8.988774 7.806186 -0.727807 1.783076 0.997854 30.227720 88.892645 0.571811 0.434592 -1.053205 -0.067004 0.046655 0.111275 0.138016 -0.031592 0.005553 -0.102095 0.027242 0.049244 -0.110392 0.003234 0.107158 10.220019 11.019622 -1.860694 1.698350 8.974465 0.144552 10.665969 0.000001 136 N 6.598012 -1.580990 12.877341 -0.194513 35.343264 0.47094958E+03 0.11099160E+05 9.006144 7.026170 0.000904 2.044013 0.998247 26.812269 72.876878 0.661144 0.393092 -1.098760 -0.029235 -0.094968 -0.084865 0.130674 -0.009600 -0.022715 -0.032944 0.081396 -0.058438 -0.062981 0.005811 0.057170 10.626396 11.498460 1.862919 -1.257588 7.909759 4.100220 12.470970 0.000001 137 N 2.255349 0.535869 14.509290 -0.338482 31.716367 0.52130923E+03 0.12818705E+05 8.941513 7.766360 -0.708771 1.791079 0.997524 30.079559 88.292797 0.574098 0.433881 -1.053854 -0.067690 0.072211 -0.096794 0.138440 0.021085 0.025753 0.034710 -0.089349 -0.304056 -0.111458 0.003810 0.107647 10.163352 10.966028 2.386550 0.757547 10.066742 -0.794914 9.457286 0.000001 138 N 3.207411 3.070599 10.297263 -0.195149 35.373523 0.47143994E+03 0.11113330E+05 9.008732 7.027942 0.001635 2.044160 0.998233 26.829059 72.925160 0.661343 0.392881 -1.098934 -0.026895 -0.027681 0.124939 0.130765 -0.014961 0.021127 0.011202 0.044574 -0.168677 -0.063082 0.005485 0.057596 10.630190 11.497230 -2.018487 -0.985250 7.783178 -4.029973 12.610162 0.000001 139 N 3.950649 5.446521 7.718721 -0.343697 31.920165 0.52556454E+03 0.12952665E+05 8.989584 7.806814 -0.728194 1.783014 0.997877 30.220283 88.874392 0.571505 0.434863 -1.053012 -0.068288 0.118905 0.016547 0.138114 -0.012160 0.032302 0.067178 0.085574 0.228371 -0.110244 0.002533 0.107711 10.220791 11.015791 0.542399 2.466231 10.371340 0.662447 9.275242 0.000001 140 N 4.902711 10.361609 7.807848 -0.193699 35.259292 0.46966632E+03 0.11059625E+05 8.985753 7.011647 0.010949 2.047878 0.998314 26.779963 72.721054 0.662633 0.392538 -1.099320 -0.027308 -0.122688 0.039995 0.131900 -0.026493 -0.002268 0.021345 0.100389 0.000459 -0.063294 0.005617 0.057677 10.600705 11.469125 -0.158768 -2.236058 14.845110 -0.074083 5.487880 0.000001 141 N 0.560150 12.833348 6.790569 -0.343925 31.930653 0.52580871E+03 0.12959848E+05 8.988774 7.806186 -0.727807 1.783076 0.997854 30.227720 88.892647 0.571811 0.434592 -1.053205 -0.067004 -0.046655 -0.111275 0.138016 0.031592 -0.005553 -0.102095 0.027242 0.049244 -0.110392 0.003234 0.107158 10.220019 11.019622 1.860694 -1.698350 8.974465 0.144552 10.665969 0.000001 142 N 1.512212 10.452990 2.489414 -0.194513 35.343266 0.47094961E+03 0.11099161E+05 9.006145 7.026170 0.000904 2.044013 0.998247 26.812270 72.876881 0.661144 0.393092 -1.098760 -0.029234 0.094968 0.084865 0.130674 0.009600 0.022715 -0.032944 0.081396 -0.058438 -0.062981 0.005811 0.057170 10.626397 11.498461 -1.862919 1.257588 7.909759 4.100220 12.470971 0.000001 143 N 7.341149 8.336131 0.857465 -0.338482 31.716365 0.52130919E+03 0.12818704E+05 8.941513 7.766360 -0.708770 1.791079 0.997524 30.079558 88.292794 0.574098 0.433881 -1.053854 -0.067690 -0.072211 0.096794 0.138440 -0.021085 -0.025753 0.034710 -0.089349 -0.304056 -0.111458 0.003810 0.107647 10.163352 10.966028 -2.386550 -0.757547 10.066741 -0.794914 9.457286 0.000001 144 N 8.293211 5.801401 5.069492 -0.195149 35.373524 0.47143997E+03 0.11113331E+05 9.008732 7.027942 0.001635 2.044160 0.998233 26.829060 72.925161 0.661343 0.392881 -1.098934 -0.026895 0.027681 -0.124939 0.130765 0.014961 -0.021127 0.011202 0.044574 -0.168677 -0.063082 0.005485 0.057596 10.630190 11.497230 2.018487 0.985250 7.783178 -4.029973 12.610161 0.000001 145 O 6.796663 4.828409 7.523102 -0.550745 39.324773 0.59428981E+03 0.14627818E+05 9.216293 7.577216 0.195086 2.129435 0.992712 27.396394 72.528439 0.686867 0.362287 -1.138029 -0.000388 -0.004682 0.018375 0.018967 0.027154 -0.009665 -0.015525 -0.050217 0.088253 -0.051782 0.007447 0.044335 10.993295 11.376446 -0.276475 -1.695073 11.721302 -5.061962 9.882137 0.000002 146 O 5.739834 3.559446 9.032579 -0.563014 44.719139 0.58810942E+03 0.14481048E+05 10.146510 7.570794 0.126051 2.091873 0.995766 27.995510 74.854132 0.680625 0.365474 -1.132158 -0.002472 0.021881 -0.015637 0.027008 0.056769 -0.020512 0.022010 0.075294 0.014187 -0.080465 0.013661 0.066804 12.824646 21.673226 2.276325 -5.346629 7.558287 -2.486988 9.242427 -0.000000 147 O 3.406164 12.972993 7.423679 -0.550592 39.399742 0.59562384E+03 0.14670858E+05 9.233395 7.589874 0.176443 2.123886 0.992692 27.416413 72.638776 0.685637 0.362684 -1.137564 -0.000161 0.018459 -0.005299 0.019206 -0.021005 -0.018564 -0.000547 -0.077125 0.006615 -0.051187 0.007938 0.043249 11.015507 11.404795 -1.333446 1.089655 14.752377 3.333740 6.889348 0.000002 148 O 2.349334 -2.829281 7.767895 -0.562837 44.661908 0.58724687E+03 0.14454272E+05 10.137676 7.564887 0.131099 2.093350 0.995862 27.979225 74.792330 0.680950 0.365439 -1.132202 -0.001841 -0.025572 -0.011062 0.027923 -0.047121 -0.038922 -0.030260 0.062219 -0.030807 -0.081174 0.013094 0.068080 12.812697 21.649044 -5.763865 0.699959 10.968198 0.514086 5.820849 -0.000000 149 O 0.015563 8.814598 0.419973 -0.548769 39.253586 0.59287130E+03 0.14584365E+05 9.206600 7.568816 0.185921 2.127473 0.992785 27.365406 72.428104 0.687151 0.362349 -1.137967 -0.000366 -0.013936 -0.014629 0.020208 -0.004963 0.028849 0.016060 -0.050793 0.086916 -0.052061 0.007148 0.044913 10.981784 11.360217 1.602359 0.603754 5.951933 1.731886 15.633201 0.000002 150 O 9.130333 -0.730166 13.933037 -0.561224 44.630228 0.58666285E+03 0.14436251E+05 10.132848 7.560797 0.134819 2.094819 0.995920 27.966688 74.748453 0.681181 0.365408 -1.132231 -0.001144 0.003370 0.028539 0.028760 -0.010391 0.060387 0.007822 0.026152 -0.145257 -0.081105 0.012067 0.069038 12.807201 21.643097 3.486544 4.639912 6.659018 1.969680 10.119487 -0.000000 151 O 1.710863 4.043591 7.843653 -0.550745 39.324771 0.59428978E+03 0.14627817E+05 9.216293 7.577216 0.195086 2.129435 0.992712 27.396393 72.528437 0.686867 0.362287 -1.138029 -0.000388 0.004682 -0.018375 0.018967 -0.027154 0.009665 -0.015525 -0.050217 0.088253 -0.051782 0.007447 0.044335 10.993295 11.376446 0.276475 1.695073 11.721302 -5.061962 9.882137 0.000002 152 O 0.654034 5.312554 6.334176 -0.563014 44.719138 0.58810941E+03 0.14481048E+05 10.146511 7.570794 0.126052 2.091873 0.995766 27.995509 74.854131 0.680625 0.365474 -1.132158 -0.002472 -0.021881 0.015637 0.027008 -0.056769 0.020512 0.022010 0.075294 0.014187 -0.080465 0.013661 0.066804 12.824647 21.673226 -2.276325 5.346629 7.558287 -2.486988 9.242427 -0.000000 153 O 8.491964 -4.100993 7.943076 -0.550592 39.399743 0.59562385E+03 0.14670858E+05 9.233395 7.589874 0.176443 2.123886 0.992692 27.416413 72.638778 0.685637 0.362684 -1.137564 -0.000161 -0.018459 0.005299 0.019206 0.021005 0.018564 -0.000547 -0.077125 0.006615 -0.051187 0.007938 0.043249 11.015507 11.404795 1.333446 -1.089655 14.752378 3.333740 6.889349 0.000002 154 O 7.435134 11.701281 7.598860 -0.562837 44.661907 0.58724685E+03 0.14454271E+05 10.137676 7.564887 0.131099 2.093350 0.995862 27.979224 74.792328 0.680950 0.365439 -1.132202 -0.001841 0.025572 0.011062 0.027923 0.047121 0.038922 -0.030260 0.062219 -0.030807 -0.081174 0.013094 0.068080 12.812697 21.649044 5.763865 -0.699959 10.968198 0.514086 5.820849 -0.000000 155 O 5.101363 0.057402 14.946782 -0.548769 39.253586 0.59287130E+03 0.14584365E+05 9.206600 7.568816 0.185921 2.127473 0.992785 27.365406 72.428105 0.687151 0.362349 -1.137967 -0.000366 0.013936 0.014629 0.020208 0.004963 -0.028849 0.016060 -0.050793 0.086916 -0.052061 0.007148 0.044913 10.981784 11.360218 -1.602359 -0.603754 5.951933 1.731886 15.633201 0.000002 156 O 4.044533 9.602166 1.433718 -0.561224 44.630227 0.58666283E+03 0.14436250E+05 10.132848 7.560797 0.134819 2.094819 0.995920 27.966687 74.748451 0.681181 0.365408 -1.132231 -0.001144 -0.003370 -0.028539 0.028760 0.010391 -0.060387 0.007822 0.026152 -0.145257 -0.081105 0.012067 0.069038 12.807201 21.643097 -3.486544 -4.639912 6.659018 1.969680 10.119487 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000023 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= 225674 The rms potential error without charges in kcal/mol is= 4.03046 The rms potential error with partial charges in kcal/mol is= 0.71481 The RRMSE value at monopole order= 0.17735 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71187 The RRMSE value at monopole order with cloud penetration is= 0.17662 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23557 The RRMSE value at dipole order= 0.05845 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23612 The RRMSE value at dipole order with cloud penetration= 0.05858 ****************************************************** 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.