120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.455000 0.000000 0.000000 }, { -1.624556 10.914459 0.000000 }, { 0.000000 0.000000 16.007400 }] Zn 8.103543 0.749932 14.727608 0.961655 Zn 5.266679 4.707297 6.723908 0.961655 Zn -0.273099 10.164527 1.279792 0.961655 Zn 2.563765 6.207162 9.283492 0.961655 H 3.839327 9.397349 0.752348 0.118174 H 2.942593 6.592333 3.569650 0.109126 H 6.823466 7.389089 2.529169 0.125406 H 7.906339 6.974339 8.756048 0.118174 H -0.651927 9.779355 11.573350 0.109126 H 4.922200 8.982600 10.532869 0.125406 H 3.991117 1.517110 15.255052 0.118174 H 4.887851 4.322126 12.437750 0.109126 H 1.006978 3.525370 13.478231 0.125406 H -0.075895 3.940120 7.251352 0.118174 H 8.482371 1.135104 4.434050 0.109126 H 2.908244 1.931859 5.474531 0.125406 H 7.997649 4.417082 9.345120 0.157597 H 8.627495 4.632096 10.763376 0.163942 H 7.106732 4.933335 10.526466 0.158486 H 5.531026 3.069146 10.321572 0.160821 H 6.074323 1.597877 10.291157 0.162572 H 6.332121 2.552892 9.076196 0.157050 H 8.247980 2.455753 10.484847 0.288128 H 7.324217 2.881417 11.685402 0.284470 H 5.372573 1.040148 1.341420 0.157597 H 4.742727 0.825133 2.759676 0.163942 H 6.263490 0.523894 2.522766 0.158486 H 7.839196 2.388084 2.317872 0.160821 H 7.295899 3.859353 2.287457 0.162572 H 7.038101 2.904338 1.072496 0.157050 H 5.122242 3.001476 2.481147 0.288127 H 6.046005 2.575812 3.681702 0.284470 H -0.167205 6.497377 6.662280 0.157597 H -0.797051 6.282363 5.244024 0.163942 H 0.723712 5.981124 5.480934 0.158486 H 2.299418 7.845313 5.685828 0.160821 H 1.756121 9.316582 5.716243 0.162572 H 1.498323 8.361567 6.931204 0.157050 H -0.417536 8.458706 5.522553 0.288127 H 0.506227 8.033042 4.321998 0.284470 H 2.457871 9.874311 14.665980 0.157597 H 3.087717 10.089326 13.247724 0.163942 H 1.566954 10.390565 13.484634 0.158486 H -0.008752 8.526375 13.689528 0.160821 H 0.534545 7.055106 13.719943 0.162572 H 0.792343 8.010121 14.934904 0.157050 H 2.708202 7.912983 13.526253 0.288127 H 1.784439 8.338647 12.325698 0.284470 C 6.461787 9.336228 0.709128 0.618380 C 1.717354 8.363750 1.973552 0.594821 C 5.472822 5.905814 4.245162 0.573619 C 5.483096 8.511095 1.493490 -0.028526 C 4.116091 8.751213 1.340940 -0.135922 C 3.186277 8.061419 2.101291 -0.028736 C 3.632494 7.121684 3.028120 -0.117507 C 4.991047 6.868469 3.187073 -0.031139 C 5.920374 7.561537 2.406553 -0.116253 C 5.283879 7.035460 8.712828 0.618380 C 0.573312 8.007939 9.977252 0.594821 C 6.272844 10.465875 12.248862 0.573619 C 6.262570 7.860593 9.497190 -0.028526 C 7.629575 7.620475 9.344640 -0.135922 C -0.895611 8.310269 10.104991 -0.028736 C -1.341828 9.250004 11.031820 -0.117507 C 6.754619 9.503219 11.190773 -0.031139 C 5.825292 8.810151 10.410253 -0.116253 C 1.368657 1.578231 15.298272 0.618380 C 6.113090 2.550709 14.033848 0.594821 C 2.357622 5.008645 11.762238 0.573619 C 2.347348 2.403364 14.513910 -0.028526 C 3.714353 2.163246 14.666460 -0.135921 C 4.644167 2.853040 13.906109 -0.028736 C 4.197950 3.792775 12.979280 -0.117507 C 2.839397 4.045990 12.820327 -0.031138 C 1.910070 3.352922 13.600847 -0.116253 C 2.546565 3.878999 7.294572 0.618380 C 7.257132 2.906520 6.030148 0.594821 C 1.557600 0.448584 3.758538 0.573619 C 1.567874 3.053866 6.510210 -0.028527 C 0.200869 3.293984 6.662760 -0.135922 C 8.726055 2.604190 5.902409 -0.028736 C -0.282728 1.664455 4.975580 -0.117507 C 1.075825 1.411240 4.816627 -0.031139 C 2.005152 2.104308 5.597147 -0.116253 C 7.838906 4.359235 10.289557 -0.308012 C 6.252283 2.504868 10.031838 -0.304652 C 5.531316 1.097995 2.285857 -0.308012 C 7.117939 2.952361 2.028138 -0.304652 C -0.008462 6.555224 5.717843 -0.308012 C 1.578161 8.409591 5.975562 -0.304652 C 2.299128 9.816464 13.721543 -0.308012 C 0.712505 7.962098 13.979262 -0.304652 O 6.001079 10.309798 0.079717 -0.563325 O 7.682160 9.007703 0.759711 -0.580867 O 1.410477 9.224901 1.086582 -0.574895 O 0.897283 7.800564 2.717256 -0.577338 O 4.618164 5.606758 5.147500 -0.594094 O 6.623342 5.481241 4.201943 -0.572219 O 5.744587 6.061891 8.083417 -0.563325 O 4.063506 7.363985 8.763411 -0.580867 O 0.880189 7.146788 9.090282 -0.574895 O 1.393383 8.571125 10.720956 -0.577338 O 7.127502 10.764931 13.151200 -0.594094 O 6.746880 -0.024012 12.205642 -0.572219 O 1.829365 0.604661 15.927683 -0.563325 O 0.148284 1.906756 15.247689 -0.580867 O 6.419967 1.689558 14.920818 -0.574895 O 6.933161 3.113895 13.290144 -0.577338 O 3.212280 5.307701 10.859900 -0.594094 O 1.207102 5.433218 11.805458 -0.572219 O 2.085857 4.852568 7.923983 -0.563325 O 3.766938 3.550474 7.243989 -0.580867 O 6.950255 3.767671 6.917118 -0.574895 O 6.437061 2.343334 5.286444 -0.577338 O 0.702942 0.149528 2.856200 -0.594094 O 2.708120 0.024012 3.801757 -0.572218 N 7.505269 2.954544 10.651324 -0.100762 N 5.864953 2.502685 2.647624 -0.100762 N 0.325175 7.959915 5.356076 -0.100762 N 1.965491 8.411774 13.359776 -0.100762 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 8.103543 0.749932 14.727608 0.961655 88.566265 0.18261385E+04 0.57980944E+05 16.600806 14.295198 -0.045008 1.861331 0.998784 45.539352 125.756827 0.459702 0.419641 -1.125928 -0.008812 -0.000205 0.019819 0.021691 0.020196 -0.038463 0.017047 0.009469 -0.082179 -0.058485 0.015182 0.043303 18.702509 19.847692 -0.887463 0.765692 16.510881 0.232453 19.748954 0.000003 2 Zn 5.266679 4.707297 6.723908 0.961655 88.566277 0.18261387E+04 0.57980951E+05 16.600807 14.295199 -0.045008 1.861331 0.998784 45.539352 125.756825 0.459702 0.419641 -1.125928 0.008812 0.000205 0.019819 0.021691 0.020196 0.038463 -0.017047 0.009469 -0.082179 -0.058485 0.015182 0.043303 18.702511 19.847704 -0.887464 -0.765697 16.510884 -0.232456 19.748947 0.000003 3 Zn -0.273099 10.164527 1.279792 0.961655 88.566273 0.18261388E+04 0.57980955E+05 16.600807 14.295199 -0.045008 1.861331 0.998784 45.539355 125.756839 0.459702 0.419641 -1.125928 0.008812 0.000205 -0.019819 0.021691 0.020196 -0.038463 0.017047 0.009469 -0.082178 -0.058485 0.015182 0.043303 18.702510 19.847693 -0.887464 0.765693 16.510882 0.232452 19.748956 0.000003 4 Zn 2.563765 6.207162 9.283492 0.961655 88.566291 0.18261391E+04 0.57980965E+05 16.600809 14.295200 -0.045008 1.861331 0.998784 45.539356 125.756843 0.459702 0.419641 -1.125928 -0.008812 -0.000205 -0.019819 0.021691 0.020196 0.038463 -0.017047 0.009469 -0.082178 -0.058485 0.015182 0.043303 18.702514 19.847706 -0.887464 -0.765696 16.510886 -0.232455 19.748950 0.000003 5 H 3.839327 9.397349 0.752348 0.118174 0.966050 0.69279470E+01 0.66348991E+02 1.668755 1.579302 -1.282696 2.271000 0.995252 3.687909 10.577141 0.473717 1.350073 -0.691720 -0.010825 0.027207 -0.021486 0.036319 -0.006025 0.001413 -0.007750 -0.009933 0.010179 -0.009928 -0.002634 0.012562 1.711586 1.611181 -0.123099 0.160731 1.765313 -0.367290 1.758263 0.000002 6 H 2.942593 6.592333 3.569650 0.109126 1.611407 0.13204894E+02 0.14571804E+03 2.180795 2.051234 -1.507869 2.132088 0.993213 4.092369 11.820193 0.464516 1.194887 -0.727230 -0.027808 -0.026357 0.020709 0.043553 0.010708 -0.007707 -0.008742 -0.001564 -0.017108 -0.011206 -0.007863 0.019069 2.226020 2.433977 0.261294 -0.447195 2.074864 -0.432227 2.169220 0.000001 7 H 6.823466 7.389089 2.529169 0.125406 1.099919 0.81570803E+01 0.80511858E+02 1.751476 1.662646 -1.332917 2.253642 0.994896 3.591173 10.097755 0.488298 1.270855 -0.709795 0.038817 -0.007444 0.004233 0.039750 -0.003595 0.002829 0.002764 0.018787 -0.008518 -0.010122 -0.001722 0.011844 1.778332 2.287177 -0.108458 0.103130 1.557702 -0.156883 1.490117 0.000001 8 H 7.906339 6.974339 8.756048 0.118174 0.966049 0.69279423E+01 0.66348939E+02 1.668755 1.579302 -1.282696 2.271000 0.995252 3.687908 10.577140 0.473717 1.350073 -0.691720 0.010825 -0.027207 -0.021486 0.036319 -0.006025 -0.001413 0.007750 -0.009933 0.010179 -0.009928 -0.002634 0.012562 1.711586 1.611181 -0.123099 -0.160731 1.765313 0.367290 1.758263 0.000002 9 H -0.651927 9.779355 11.573350 0.109126 1.611406 0.13204880E+02 0.14571785E+03 2.180794 2.051233 -1.507868 2.132089 0.993213 4.092367 11.820186 0.464516 1.194887 -0.727230 0.027808 0.026357 0.020709 0.043553 0.010708 0.007707 0.008742 -0.001564 -0.017108 -0.011206 -0.007863 0.019069 2.226019 2.433976 0.261294 0.447195 2.074863 0.432226 2.169219 0.000001 10 H 4.922200 8.982600 10.532869 0.125406 1.099919 0.81570812E+01 0.80511877E+02 1.751477 1.662647 -1.332918 2.253641 0.994896 3.591173 10.097759 0.488297 1.270856 -0.709795 -0.038817 0.007444 0.004233 0.039750 -0.003595 -0.002829 -0.002764 0.018787 -0.008518 -0.010122 -0.001722 0.011844 1.778333 2.287178 -0.108459 -0.103130 1.557703 0.156884 1.490117 0.000001 11 H 3.991117 1.517110 15.255052 0.118174 0.966050 0.69279470E+01 0.66348991E+02 1.668755 1.579302 -1.282697 2.271000 0.995252 3.687909 10.577141 0.473717 1.350073 -0.691720 0.010825 -0.027207 0.021486 0.036319 -0.006025 0.001413 -0.007750 -0.009933 0.010179 -0.009928 -0.002634 0.012562 1.711586 1.611181 -0.123099 0.160731 1.765313 -0.367290 1.758263 0.000002 12 H 4.887851 4.322126 12.437750 0.109126 1.611406 0.13204880E+02 0.14571784E+03 2.180794 2.051233 -1.507868 2.132088 0.993213 4.092367 11.820185 0.464516 1.194887 -0.727230 0.027808 0.026357 -0.020709 0.043553 0.010708 -0.007707 -0.008742 -0.001564 -0.017108 -0.011206 -0.007863 0.019069 2.226019 2.433976 0.261294 -0.447195 2.074863 -0.432226 2.169219 0.000001 13 H 1.006978 3.525370 13.478231 0.125406 1.099919 0.81570820E+01 0.80511882E+02 1.751477 1.662646 -1.332918 2.253641 0.994896 3.591173 10.097757 0.488298 1.270856 -0.709795 -0.038817 0.007444 -0.004233 0.039750 -0.003595 0.002829 0.002764 0.018787 -0.008518 -0.010122 -0.001722 0.011844 1.778332 2.287178 -0.108458 0.103130 1.557702 -0.156884 1.490117 0.000001 14 H -0.075895 3.940120 7.251352 0.118174 0.966049 0.69279454E+01 0.66348976E+02 1.668755 1.579302 -1.282697 2.271000 0.995252 3.687909 10.577143 0.473717 1.350073 -0.691720 -0.010825 0.027207 0.021486 0.036319 -0.006025 -0.001413 0.007750 -0.009933 0.010179 -0.009928 -0.002634 0.012562 1.711586 1.611182 -0.123099 -0.160731 1.765313 0.367290 1.758263 0.000002 15 H 8.482371 1.135104 4.434050 0.109126 1.611406 0.13204886E+02 0.14571792E+03 2.180794 2.051233 -1.507868 2.132089 0.993213 4.092368 11.820189 0.464516 1.194887 -0.727230 -0.027808 -0.026357 -0.020709 0.043553 0.010708 0.007707 0.008742 -0.001564 -0.017108 -0.011206 -0.007863 0.019069 2.226020 2.433976 0.261294 0.447195 2.074863 0.432226 2.169220 0.000001 16 H 2.908244 1.931859 5.474531 0.125406 1.099919 0.81570816E+01 0.80511874E+02 1.751476 1.662646 -1.332917 2.253642 0.994896 3.591173 10.097755 0.488298 1.270855 -0.709795 0.038817 -0.007444 -0.004233 0.039750 -0.003595 -0.002829 -0.002764 0.018787 -0.008518 -0.010122 -0.001722 0.011844 1.778332 2.287177 -0.108459 -0.103130 1.557702 0.156884 1.490117 0.000001 17 H 7.997649 4.417082 9.345120 0.157597 0.844034 0.59478599E+01 0.54853572E+02 1.549916 1.480244 -0.883593 2.481121 0.998780 3.331882 9.389831 0.480756 1.381456 -0.687480 0.004497 0.006961 -0.021347 0.022899 0.002953 -0.006227 -0.004676 -0.016725 0.009277 -0.012467 0.000764 0.011702 1.587925 1.288392 0.045770 -0.173733 1.324461 -0.108272 2.150922 0.000002 18 H 8.627495 4.632096 10.763376 0.163942 0.846947 0.58443782E+01 0.53236017E+02 1.506239 1.431243 -0.848213 2.497222 0.999568 3.177600 8.670415 0.511587 1.314376 -0.701675 0.017349 0.011159 0.011219 0.023481 0.001792 0.004737 -0.002315 -0.012391 -0.011163 -0.009259 0.000693 0.008565 1.537532 1.883697 0.266368 0.365613 1.326438 0.087736 1.402460 0.000001 19 H 7.106732 4.933335 10.526466 0.158486 0.930525 0.69721007E+01 0.66323891E+02 1.605990 1.568484 -0.822122 2.512661 0.999343 3.248082 9.035475 0.486600 1.323207 -0.701013 -0.014860 0.015294 0.005006 0.021904 -0.003545 -0.006513 0.000932 -0.003302 -0.024955 -0.011400 0.002095 0.009306 1.612587 1.775601 -0.320679 -0.150182 1.712772 0.042491 1.349390 0.000002 20 H 5.531026 3.069146 10.321572 0.160821 0.908830 0.66895754E+01 0.62967803E+02 1.577563 1.533280 -0.831739 2.509875 0.999453 3.218101 8.898564 0.493754 1.317879 -0.701874 -0.021169 0.010015 0.003050 0.023616 0.001424 0.003719 0.007923 0.012393 -0.024372 -0.013815 0.002072 0.011743 1.583917 1.805063 -0.353314 -0.209379 1.526870 0.127625 1.419818 0.000002 21 H 6.074323 1.597877 10.291157 0.162572 0.896787 0.62191482E+01 0.56380657E+02 1.450007 1.387895 -0.776348 2.527342 0.999970 2.938034 7.484551 0.581692 1.161485 -0.738547 -0.009714 -0.020935 0.004130 0.023446 0.007803 0.006139 -0.000286 0.004243 -0.021832 -0.010746 -0.002129 0.012874 1.474806 1.185405 0.119150 -0.019747 1.966680 -0.269181 1.272334 -0.000000 22 H 6.332121 2.552892 9.076196 0.157050 0.908506 0.63500445E+01 0.58602180E+02 1.537502 1.460537 -0.745963 2.542246 0.999939 3.108619 8.325945 0.526853 1.259737 -0.714637 -0.002136 -0.000339 -0.022091 0.022196 0.005239 0.004032 0.005443 0.014746 0.010768 -0.011961 0.000499 0.011463 1.572762 1.241228 0.028830 -0.056958 1.250092 -0.118698 2.226966 0.000000 23 H 8.247980 2.455753 10.484847 0.288128 0.597904 0.39002210E+01 0.31765645E+02 1.166100 1.152577 -0.824404 2.618745 0.999797 2.276714 5.670762 0.588783 1.277269 -0.714384 0.041798 -0.019631 -0.010431 0.047342 -0.007394 -0.000174 0.003296 0.014147 -0.031103 -0.011754 -0.003745 0.015499 1.163441 1.293004 -0.202949 -0.080800 1.177620 0.015471 1.019699 0.000001 24 H 7.324217 2.881417 11.685402 0.284470 0.786887 0.52834459E+01 0.47746164E+02 1.523956 1.423621 -1.388644 2.282077 0.993914 3.232822 9.296686 0.471175 1.438476 -0.674265 -0.006552 -0.001162 0.024336 0.025229 0.004729 0.005179 -0.000280 0.003403 -0.019840 -0.008988 -0.000443 0.009430 1.580561 1.253092 0.035654 -0.246942 1.215453 -0.163575 2.273138 0.000001 25 H 5.372573 1.040148 1.341420 0.157597 0.844034 0.59478602E+01 0.54853577E+02 1.549916 1.480244 -0.883593 2.481121 0.998780 3.331882 9.389832 0.480756 1.381456 -0.687480 -0.004496 -0.006961 -0.021347 0.022899 0.002953 0.006227 0.004676 -0.016725 0.009277 -0.012467 0.000764 0.011702 1.587925 1.288392 0.045770 0.173733 1.324461 0.108272 2.150922 0.000002 26 H 4.742727 0.825133 2.759676 0.163942 0.846947 0.58443760E+01 0.53235993E+02 1.506239 1.431243 -0.848213 2.497222 0.999568 3.177599 8.670413 0.511587 1.314376 -0.701674 -0.017349 -0.011159 0.011219 0.023481 0.001792 -0.004737 0.002315 -0.012391 -0.011163 -0.009259 0.000693 0.008565 1.537532 1.883697 0.266369 -0.365613 1.326439 -0.087736 1.402460 0.000001 27 H 6.263490 0.523894 2.522766 0.158486 0.930525 0.69720986E+01 0.66323866E+02 1.605990 1.568484 -0.822122 2.512661 0.999343 3.248081 9.035472 0.486600 1.323207 -0.701013 0.014860 -0.015294 0.005006 0.021904 -0.003545 0.006513 -0.000932 -0.003302 -0.024955 -0.011400 0.002095 0.009306 1.612587 1.775600 -0.320680 0.150182 1.712772 -0.042491 1.349389 0.000002 28 H 7.839196 2.388084 2.317872 0.160821 0.908830 0.66895717E+01 0.62967764E+02 1.577562 1.533279 -0.831739 2.509875 0.999453 3.218101 8.898565 0.493754 1.317879 -0.701874 0.021169 -0.010015 0.003050 0.023616 0.001424 -0.003719 -0.007923 0.012393 -0.024372 -0.013815 0.002072 0.011743 1.583917 1.805064 -0.353313 0.209379 1.526869 -0.127625 1.419818 0.000002 29 H 7.295899 3.859353 2.287457 0.162572 0.896787 0.62191514E+01 0.56380693E+02 1.450007 1.387895 -0.776347 2.527342 0.999970 2.938034 7.484551 0.581692 1.161485 -0.738547 0.009714 0.020935 0.004130 0.023446 0.007803 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1.272334 -0.000000 38 H 1.498323 8.361567 6.931204 0.157050 0.908506 0.63500488E+01 0.58602227E+02 1.537503 1.460538 -0.745964 2.542246 0.999939 3.108620 8.325947 0.526853 1.259737 -0.714637 0.002136 0.000339 0.022091 0.022196 0.005239 0.004032 0.005443 0.014746 0.010768 -0.011961 0.000499 0.011463 1.572762 1.241229 0.028830 -0.056958 1.250092 -0.118698 2.226967 -0.000000 39 H -0.417536 8.458706 5.522553 0.288127 0.597904 0.39002211E+01 0.31765645E+02 1.166101 1.152578 -0.824404 2.618745 0.999797 2.276714 5.670762 0.588783 1.277269 -0.714384 -0.041798 0.019631 0.010431 0.047342 -0.007394 -0.000174 0.003296 0.014147 -0.031103 -0.011754 -0.003745 0.015499 1.163441 1.293004 -0.202949 -0.080800 1.177620 0.015471 1.019700 0.000001 40 H 0.506227 8.033042 4.321998 0.284470 0.786887 0.52834459E+01 0.47746164E+02 1.523956 1.423621 -1.388644 2.282077 0.993914 3.232822 9.296686 0.471175 1.438476 -0.674265 0.006552 0.001162 -0.024336 0.025229 0.004729 0.005179 -0.000280 0.003403 -0.019840 -0.008988 -0.000443 0.009430 1.580561 1.253092 0.035654 -0.246942 1.215452 -0.163575 2.273138 0.000001 41 H 2.457871 9.874311 14.665980 0.157597 0.844034 0.59478613E+01 0.54853585E+02 1.549915 1.480244 -0.883593 2.481121 0.998780 3.331882 9.389829 0.480756 1.381455 -0.687480 0.004497 0.006961 0.021347 0.022899 0.002953 0.006227 0.004676 -0.016725 0.009277 -0.012467 0.000764 0.011702 1.587925 1.288392 0.045770 0.173733 1.324460 0.108272 2.150921 0.000002 42 H 3.087717 10.089326 13.247724 0.163942 0.846947 0.58443760E+01 0.53235993E+02 1.506239 1.431243 -0.848213 2.497222 0.999568 3.177599 8.670413 0.511587 1.314376 -0.701674 0.017349 0.011159 -0.011219 0.023481 0.001792 -0.004737 0.002315 -0.012391 -0.011163 -0.009259 0.000693 0.008565 1.537532 1.883697 0.266369 -0.365613 1.326439 -0.087736 1.402460 0.000001 43 H 1.566954 10.390565 13.484634 0.158486 0.930525 0.69720999E+01 0.66323881E+02 1.605990 1.568484 -0.822121 2.512661 0.999343 3.248081 9.035472 0.486600 1.323207 -0.701013 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1.537502 1.460537 -0.745964 2.542246 0.999939 3.108619 8.325944 0.526853 1.259737 -0.714637 -0.002136 -0.000339 0.022091 0.022196 0.005239 -0.004032 -0.005443 0.014746 0.010768 -0.011961 0.000499 0.011463 1.572762 1.241228 0.028830 0.056958 1.250092 0.118697 2.226966 -0.000000 47 H 2.708202 7.912983 13.526253 0.288127 0.597904 0.39002214E+01 0.31765650E+02 1.166101 1.152578 -0.824404 2.618745 0.999797 2.276714 5.670763 0.588783 1.277270 -0.714384 0.041798 -0.019631 0.010431 0.047342 -0.007394 0.000174 -0.003296 0.014147 -0.031103 -0.011754 -0.003745 0.015499 1.163442 1.293004 -0.202949 0.080800 1.177621 -0.015471 1.019700 0.000001 48 H 1.784439 8.338647 12.325698 0.284470 0.786887 0.52834477E+01 0.47746181E+02 1.523956 1.423621 -1.388644 2.282077 0.993914 3.232822 9.296684 0.471175 1.438476 -0.674265 -0.006552 -0.001162 -0.024336 0.025229 0.004728 -0.005179 0.000280 0.003403 -0.019840 -0.008988 -0.000443 0.009430 1.580561 1.253092 0.035654 0.246942 1.215452 0.163575 2.273138 0.000001 49 C 6.461787 9.336228 0.709128 0.618380 24.218628 0.24759461E+03 0.51083232E+04 7.693426 5.579704 -0.026413 2.049673 0.999475 22.073441 61.451432 0.629588 0.471533 -1.021218 0.044766 0.029743 -0.040190 0.067111 -0.011568 0.026106 0.079138 -0.055940 0.148464 -0.079860 -0.030170 0.110030 9.074466 11.500392 0.927613 -1.230406 8.313550 -3.529572 7.409455 0.000005 50 C 1.717354 8.363750 1.973552 0.594821 24.649570 0.26206279E+03 0.54853543E+04 7.777871 5.728575 -0.088823 2.014749 0.999199 22.750811 63.841598 0.623143 0.469590 -1.022046 -0.057558 0.016755 -0.019887 0.063160 0.031396 0.020010 0.065202 -0.095798 0.064566 -0.068038 -0.035315 0.103353 9.114656 12.289239 -1.642297 -0.029861 7.020201 -2.925932 8.034527 0.000004 51 C 5.472822 5.905814 4.245162 0.573619 23.704365 0.25853880E+03 0.53815922E+04 7.514993 5.641062 -0.000954 2.043541 0.999549 22.663688 62.971734 0.637520 0.461559 -1.028698 -0.000033 -0.027111 0.054656 0.061010 0.050866 0.019405 0.070980 -0.063392 -0.050916 -0.070167 -0.039281 0.109448 8.780498 8.556592 -2.045526 -0.051522 8.099978 -4.074890 9.684926 0.000004 52 C 5.483096 8.511095 1.493490 -0.028526 38.610550 0.43337776E+03 0.10091873E+05 9.801072 6.852856 0.057297 2.022302 0.999272 27.119949 75.406026 0.647281 0.406357 -1.080147 -0.030940 -0.027130 0.029567 0.050671 -0.013888 0.000722 0.002991 0.007786 -0.010911 -0.013422 -0.002897 0.016319 12.013814 14.646206 2.020700 -2.185144 11.099033 -5.734348 10.296204 -0.000002 53 C 4.116091 8.751213 1.340940 -0.135922 36.082829 0.46958060E+03 0.11324541E+05 9.686464 7.395753 -0.198802 1.899183 0.999392 30.637461 91.030384 0.581446 0.436803 -1.045066 0.005709 -0.013265 0.021227 0.025673 -0.015917 0.011653 0.020108 -0.062610 0.079786 -0.051856 0.008982 0.042874 11.074590 16.165233 0.869731 -1.564316 8.528810 -3.310350 8.529728 0.000002 54 C 3.186277 8.061419 2.101291 -0.028736 38.419015 0.43879469E+03 0.10267806E+05 9.807027 6.934884 0.053555 2.019131 0.999317 27.358729 76.693600 0.636856 0.411006 -1.075190 0.049180 -0.000685 0.008417 0.049900 0.004897 0.001932 0.006781 -0.029186 0.019078 -0.018601 0.001718 0.016883 11.901328 17.233700 -1.992141 0.372285 9.417865 -4.200272 9.052421 -0.000003 55 C 3.632494 7.121684 3.028120 -0.117507 37.171274 0.47806482E+03 0.11528719E+05 9.667445 7.308585 -0.082388 1.931008 0.999501 30.487882 89.258444 0.606179 0.418997 -1.060774 0.019672 0.017462 -0.011002 0.028512 0.024633 -0.008059 0.026915 -0.049980 0.029146 -0.046228 0.001007 0.045221 11.096291 13.788658 -2.618748 1.512793 9.941419 -4.791885 9.558798 -0.000001 56 C 4.991047 6.868469 3.187073 -0.031139 39.143530 0.44556338E+03 0.10444954E+05 9.877836 6.943829 -0.027644 1.987102 0.999207 27.477095 76.585353 0.643857 0.405807 -1.080808 -0.009564 0.034537 -0.023294 0.042742 -0.002545 -0.009598 0.010038 0.002079 0.014376 -0.011752 -0.004804 0.016556 12.111937 12.446502 -1.694255 0.999114 11.860935 -7.002315 12.028374 -0.000003 57 C 5.920374 7.561537 2.406553 -0.116253 35.379292 0.45161265E+03 0.10769044E+05 9.504828 7.209726 -0.186001 1.906357 0.999374 30.145488 88.621533 0.595103 0.431621 -1.049792 -0.017632 0.001663 -0.005180 0.018452 -0.010644 0.003078 0.052096 0.011036 0.009038 -0.055999 0.005149 0.050850 10.901764 10.732847 0.696310 -0.956999 11.306471 -6.100421 10.665974 -0.000000 58 C 5.283879 7.035460 8.712828 0.618380 24.218621 0.24759447E+03 0.51083199E+04 7.693424 5.579702 -0.026412 2.049673 0.999475 22.073444 61.451443 0.629588 0.471533 -1.021218 -0.044766 -0.029743 -0.040190 0.067111 -0.011568 -0.026106 -0.079138 -0.055940 0.148464 -0.079860 -0.030170 0.110030 9.074463 11.500390 0.927611 1.230404 8.313546 3.529571 7.409454 0.000005 59 C 0.573312 8.007939 9.977252 0.594821 24.649567 0.26206273E+03 0.54853526E+04 7.777869 5.728574 -0.088823 2.014749 0.999199 22.750808 63.841582 0.623143 0.469590 -1.022046 0.057558 -0.016755 -0.019887 0.063160 0.031396 -0.020010 -0.065202 -0.095798 0.064566 -0.068038 -0.035315 0.103353 9.114654 12.289239 -1.642293 0.029862 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0.039726 0.044625 0.033702 0.003040 -0.004133 0.116278 -0.068973 0.008039 0.060934 9.585884 7.886315 0.648899 2.394376 7.457644 4.217938 13.413691 0.000000 104 O 6.746880 -0.024012 12.205642 -0.572219 31.607549 0.50163573E+03 0.11793556E+05 7.741490 6.830511 1.014735 2.374374 0.998534 27.226950 69.643142 0.746966 0.348778 -1.152927 0.017413 -0.007919 0.010962 0.022047 -0.011800 -0.023334 -0.065384 0.006718 -0.183276 -0.100910 0.038963 0.061947 8.245376 11.027191 -2.765373 -0.629994 7.573227 0.695535 6.135711 0.000001 105 O 1.829365 0.604661 15.927683 -0.563325 39.627454 0.55183163E+03 0.13341869E+05 9.180771 7.247848 0.332159 2.164374 0.996015 27.418538 72.090438 0.709665 0.356979 -1.141508 -0.008403 0.022893 -0.012760 0.027523 -0.026191 0.030697 0.009246 -0.099678 0.077369 -0.078983 0.035278 0.043705 10.473173 7.285412 -0.946172 0.497874 12.257511 -6.237806 11.876595 0.000001 106 O 0.148284 1.906756 15.247689 -0.580867 35.313241 0.51068387E+03 0.12114705E+05 8.470152 6.919982 0.435419 2.186923 0.997687 27.622011 72.027851 0.734271 0.351633 -1.145390 0.032423 0.014311 0.014222 0.038188 -0.017572 0.016229 0.061118 0.072554 -0.030707 -0.087147 0.041074 0.046073 9.570535 16.411949 0.664596 0.429952 6.364322 -0.031504 5.935334 -0.000004 107 O 6.419967 1.689558 14.920818 -0.574895 41.621864 0.59855788E+03 0.14751480E+05 9.496024 7.528418 0.262315 2.136296 0.995548 27.815265 73.557163 0.699913 0.355085 -1.144359 -0.006052 0.021252 -0.021674 0.030952 -0.019180 0.037872 -0.019148 -0.070770 -0.007991 -0.059675 0.002353 0.057322 10.984560 11.391155 -4.244667 2.706396 10.355255 -3.909701 11.207270 0.000000 108 O 6.933161 3.113895 13.290144 -0.577338 31.571257 0.46618700E+03 0.10794410E+05 7.829050 6.597139 0.798259 2.304738 0.999338 27.230199 69.822728 0.755588 0.350092 -1.148296 -0.012794 0.003405 0.030326 0.033090 0.063405 -0.047757 0.031899 -0.041963 0.158058 -0.113011 0.040323 0.072688 8.512042 9.100878 1.441940 -3.295725 6.420462 -2.262279 10.014786 -0.000004 109 O 3.212280 5.307701 10.859900 -0.594094 36.322617 0.55064175E+03 0.13288201E+05 8.574182 7.154749 0.576792 2.222025 0.998975 28.000382 73.231951 0.728045 0.348619 -1.149822 -0.022836 -0.009692 0.031027 0.039726 0.044625 -0.033702 -0.003040 -0.004133 0.116279 -0.068973 0.008039 0.060934 9.585883 7.886314 0.648899 -2.394376 7.457645 -4.217938 13.413692 0.000000 110 O 1.207102 5.433218 11.805458 -0.572219 31.607553 0.50163580E+03 0.11793558E+05 7.741491 6.830511 1.014735 2.374374 0.998534 27.226949 69.643136 0.746966 0.348778 -1.152927 0.017413 -0.007919 -0.010962 0.022047 -0.011800 0.023334 0.065384 0.006718 -0.183277 -0.100910 0.038963 0.061947 8.245377 11.027190 -2.765376 0.629995 7.573231 -0.695535 6.135711 0.000001 111 O 2.085857 4.852568 7.923983 -0.563325 39.627454 0.55183155E+03 0.13341867E+05 9.180770 7.247848 0.332159 2.164374 0.996015 27.418543 72.090456 0.709665 0.356979 -1.141508 0.008403 -0.022893 -0.012759 0.027523 -0.026191 -0.030697 -0.009246 -0.099678 0.077370 -0.078983 0.035278 0.043705 10.473173 7.285414 -0.946172 -0.497874 12.257509 6.237806 11.876595 0.000001 112 O 3.766938 3.550474 7.243989 -0.580867 35.313245 0.51068377E+03 0.12114703E+05 8.470152 6.919982 0.435419 2.186923 0.997687 27.622009 72.027845 0.734271 0.351633 -1.145390 -0.032423 -0.014311 0.014222 0.038188 -0.017572 -0.016229 -0.061118 0.072554 -0.030708 -0.087147 0.041074 0.046073 9.570537 16.411955 0.664595 -0.429954 6.364321 0.031504 5.935334 -0.000004 113 O 6.950255 3.767671 6.917118 -0.574895 41.621868 0.59855793E+03 0.14751482E+05 9.496025 7.528419 0.262315 2.136296 0.995548 27.815266 73.557168 0.699913 0.355085 -1.144359 0.006052 -0.021252 -0.021674 0.030952 -0.019180 -0.037872 0.019148 -0.070770 -0.007991 -0.059675 0.002353 0.057322 10.984561 11.391159 -4.244668 -2.706397 10.355254 3.909700 11.207272 0.000001 114 O 6.437061 2.343334 5.286444 -0.577338 31.571268 0.46618715E+03 0.10794414E+05 7.829053 6.597141 0.798259 2.304738 0.999338 27.230198 69.822733 0.755588 0.350092 -1.148296 0.012793 -0.003405 0.030326 0.033090 0.063405 0.047757 -0.031899 -0.041963 0.158058 -0.113011 0.040323 0.072688 8.512045 9.100882 1.441941 3.295727 6.420464 2.262280 10.014789 -0.000004 115 O 0.702942 0.149528 2.856200 -0.594094 36.322617 0.55064182E+03 0.13288203E+05 8.574182 7.154750 0.576791 2.222025 0.998975 28.000384 73.231960 0.728045 0.348619 -1.149822 0.022836 0.009692 0.031027 0.039725 0.044625 0.033702 0.003040 -0.004133 0.116279 -0.068973 0.008039 0.060934 9.585883 7.886315 0.648899 2.394376 7.457644 4.217937 13.413689 0.000000 116 O 2.708120 0.024012 3.801757 -0.572218 31.607542 0.50163555E+03 0.11793551E+05 7.741489 6.830509 1.014736 2.374375 0.998534 27.226947 69.643129 0.746966 0.348778 -1.152927 -0.017412 0.007919 -0.010962 0.022047 -0.011800 -0.023334 -0.065384 0.006718 -0.183276 -0.100910 0.038963 0.061947 8.245375 11.027191 -2.765372 -0.629997 7.573224 0.695537 6.135710 0.000001 117 N 7.505269 2.954544 10.651324 -0.100762 20.512422 0.31740635E+03 0.67775234E+04 6.218974 5.677883 0.193388 2.176902 0.998298 22.978859 59.441171 0.753117 0.380880 -1.107515 -0.078692 0.079358 -0.108217 0.155567 0.035692 0.026264 0.004466 -0.001191 -0.191167 -0.070731 -0.000373 0.071104 6.474004 6.279179 1.015582 -0.022398 6.868722 -1.062234 6.274111 0.000003 118 N 5.864953 2.502685 2.647624 -0.100762 20.512420 0.31740619E+03 0.67775192E+04 6.218973 5.677881 0.193389 2.176903 0.998298 22.978858 59.441163 0.753117 0.380880 -1.107515 0.078692 -0.079358 -0.108218 0.155567 0.035692 -0.026264 -0.004466 -0.001191 -0.191167 -0.070731 -0.000373 0.071104 6.474003 6.279178 1.015583 0.022399 6.868723 1.062235 6.274109 0.000004 119 N 0.325175 7.959915 5.356076 -0.100762 20.512421 0.31740632E+03 0.67775227E+04 6.218973 5.677882 0.193388 2.176902 0.998298 22.978858 59.441164 0.753117 0.380880 -1.107515 0.078692 -0.079358 0.108218 0.155567 0.035692 0.026264 0.004466 -0.001191 -0.191167 -0.070731 -0.000373 0.071104 6.474003 6.279179 1.015581 -0.022398 6.868721 -1.062233 6.274110 0.000003 120 N 1.965491 8.411774 13.359776 -0.100762 20.512420 0.31740619E+03 0.67775192E+04 6.218973 5.677881 0.193388 2.176902 0.998298 22.978858 59.441164 0.753117 0.380880 -1.107515 -0.078692 0.079358 0.108218 0.155567 0.035692 -0.026264 -0.004466 -0.001191 -0.191167 -0.070731 -0.000373 0.071104 6.474003 6.279178 1.015583 0.022399 6.868723 1.062235 6.274109 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000070 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= 28000 The rms potential error without charges in kcal/mol is= 4.42151 The rms potential error with partial charges in kcal/mol is= 0.60475 The RRMSE value at monopole order= 0.13678 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60453 The RRMSE value at monopole order with cloud penetration is= 0.13672 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50272 The RRMSE value at dipole order= 0.11370 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51201 The RRMSE value at dipole order with cloud penetration= 0.11580 ****************************************************** 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.