210 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.070000 0.000000 0.000000 }, { -9.035000 15.649079 0.000000 }, { 0.000000 0.000000 19.340000 }] Cu 9.035000 0.838165 1.034303 0.854514 Cu 5.243372 7.405457 1.034303 0.879592 Cu 12.826628 7.405457 1.034303 0.879497 Cu -0.000000 14.810914 10.704303 0.879567 Cu 3.791628 8.243622 10.704303 0.854397 Cu -3.791628 8.243622 10.704303 0.884375 Cu -0.000000 14.810914 18.305697 0.854795 Cu -3.791628 8.243622 18.305697 0.879601 Cu 3.791628 8.243622 18.305697 0.879561 Cu 9.035000 0.838165 8.635697 0.879268 Cu 12.826628 7.405457 8.635697 0.884225 Cu 5.243372 7.405457 8.635697 0.855198 H 12.297539 1.003106 16.003850 0.129482 H 3.754946 4.497545 16.003850 0.129326 H 11.052516 10.148428 16.003850 0.129195 H -3.262539 14.645973 6.333850 0.128974 H 5.280054 11.151534 6.333850 0.129451 H -2.017516 5.500651 6.333850 0.128962 H 3.262539 14.645973 3.336150 0.129501 H -5.280054 11.151534 3.336150 0.129319 H 2.017516 5.500651 3.336150 0.129198 H 5.772462 1.003106 13.006150 0.129312 H 14.315054 4.497545 13.006150 0.128809 H 7.017485 10.148428 13.006150 0.129274 H -3.262539 14.645973 3.336150 0.129496 H 5.280054 11.151534 3.336150 0.129325 H -2.017516 5.500651 3.336150 0.129195 H 12.297539 1.003106 13.006150 0.128977 H 3.754946 4.497545 13.006150 0.129453 H 11.052516 10.148428 13.006150 0.128964 H 5.772462 1.003106 16.003850 0.129486 H 14.315054 4.497545 16.003850 0.129326 H 7.017485 10.148428 16.003850 0.129190 H 3.262539 14.645973 6.333850 0.129304 H -5.280054 11.151534 6.333850 0.128814 H 2.017516 5.500651 6.333850 0.129268 H 11.608168 3.730740 18.767536 0.130722 H 6.461832 3.730740 18.767536 0.130795 H 9.035000 8.187598 18.767536 0.130419 H -2.573168 11.918339 9.097536 0.130144 H 2.573168 11.918339 9.097536 0.130834 H 0.000000 7.461481 9.097536 0.130446 H 2.573168 11.918339 0.572464 0.130782 H -2.573168 11.918339 0.572464 0.130717 H 0.000000 7.461481 0.572464 0.130421 H 6.461832 3.730740 10.242464 0.130815 H 11.608168 3.730740 10.242464 0.130131 H 9.035000 8.187598 10.242464 0.130438 H 15.058635 2.652519 14.505000 0.140277 H 3.802832 1.281660 14.505000 0.140469 H 8.243534 11.714901 14.505000 0.140233 H -6.023635 12.996560 4.835000 0.140290 H 5.232169 14.367419 4.835000 0.140486 H 0.791466 3.934178 4.835000 0.140243 H 6.023635 12.996560 4.835000 0.140473 H -5.232169 14.367419 4.835000 0.140234 H -0.791466 3.934178 4.835000 0.140314 H 3.011366 2.652519 14.505000 0.140464 H 14.267169 1.281660 14.505000 0.140219 H 9.826466 11.714901 14.505000 0.140299 C 11.825008 2.237818 17.483360 0.018290 C 12.500826 1.827812 16.353904 -0.180726 C 10.803150 1.312958 18.115778 0.579875 C 5.060504 4.289413 17.483360 0.015474 C 4.367519 3.909140 16.353904 -0.179889 C 4.770480 5.636798 18.115778 0.583343 C 10.219489 9.121848 17.483360 0.014886 C 10.236655 9.912127 16.353904 -0.180087 C 11.531371 8.699323 18.115778 0.583383 C -2.790008 13.411261 7.813360 0.014491 C -3.465826 13.821267 6.683904 -0.180663 C -1.768150 14.336121 8.445778 0.583352 C 3.974497 11.359666 7.813360 0.018473 C 4.667481 11.739939 6.683904 -0.180829 C 4.264520 10.012281 8.445778 0.579898 C -1.184489 6.527231 7.813360 0.012602 C -1.201655 5.736952 6.683904 -0.179492 C -2.496370 6.949756 8.445778 0.584314 C 2.790008 13.411261 1.856640 0.018439 C 3.465826 13.821267 2.986096 -0.180732 C 1.768149 14.336121 1.224222 0.579854 C -3.974497 11.359666 1.856640 0.015366 C -4.667481 11.739939 2.986096 -0.179821 C -4.264520 10.012281 1.224222 0.583391 C 1.184488 6.527231 1.856640 0.014844 C 1.201655 5.736952 2.986096 -0.180131 C 2.496371 6.949756 1.224222 0.583357 C 6.244992 2.237818 11.526640 0.015561 C 5.569174 1.827812 12.656096 -0.179922 C 7.266850 1.312958 10.894222 0.583353 C 13.009497 4.289413 11.526640 0.012087 C 13.702481 3.909140 12.656096 -0.179814 C 13.299520 5.636798 10.894222 0.584308 C 7.850512 9.121848 11.526640 0.017908 C 7.833345 9.912127 12.656096 -0.181255 C 6.538630 8.699323 10.894222 0.579938 C -2.790008 13.411261 1.856640 0.018291 C -3.465826 13.821267 2.986096 -0.180716 C -1.768150 14.336121 1.224222 0.579877 C 3.974497 11.359666 1.856640 0.015476 C 4.667481 11.739939 2.986096 -0.179889 C 4.264520 10.012281 1.224222 0.583345 C -1.184489 6.527231 1.856640 0.014887 C -1.201655 5.736952 2.986096 -0.180077 C -2.496370 6.949756 1.224222 0.583383 C 11.825008 2.237818 11.526640 0.014480 C 12.500826 1.827812 12.656096 -0.180678 C 10.803150 1.312958 10.894222 0.583368 C 5.060504 4.289413 11.526640 0.018466 C 4.367519 3.909140 12.656096 -0.180813 C 4.770480 5.636798 10.894222 0.579909 C 10.219489 9.121848 11.526640 0.012604 C 10.236655 9.912127 12.656096 -0.179497 C 11.531371 8.699323 10.894222 0.584317 C 6.244992 2.237818 17.483360 0.018441 C 5.569174 1.827812 16.353904 -0.180746 C 7.266850 1.312958 18.115778 0.579850 C 13.009497 4.289413 17.483360 0.015362 C 13.702481 3.909140 16.353904 -0.179825 C 13.299520 5.636798 18.115778 0.583390 C 7.850512 9.121848 17.483360 0.014843 C 7.833345 9.912127 16.353904 -0.180129 C 6.538630 8.699323 18.115778 0.583357 C 2.790008 13.411261 7.813360 0.015560 C 3.465826 13.821267 6.683904 -0.179913 C 1.768149 14.336121 8.445778 0.583352 C -3.974497 11.359666 7.813360 0.012106 C -4.667481 11.739939 6.683904 -0.179801 C -4.264520 10.012281 8.445778 0.584303 C 1.184488 6.527231 7.813360 0.017913 C 1.201655 5.736952 6.683904 -0.181273 C 2.496371 6.949756 8.445778 0.579926 C 13.451308 2.666603 15.742760 0.155865 C 12.082506 3.456882 18.015210 -0.123220 C 4.618692 2.666603 15.742760 0.155565 C 5.987495 3.456882 18.015210 -0.123010 C 9.035000 10.315873 15.742760 0.155288 C 9.035000 8.735316 18.015210 -0.122371 C -4.416308 12.982476 6.072760 0.154618 C -3.047505 12.192197 8.345210 -0.121713 C 4.416308 12.982476 6.072760 0.155474 C 3.047506 12.192197 8.345210 -0.122918 C 0.000000 5.333206 6.072760 0.155203 C 0.000000 6.913763 8.345210 -0.122560 C 4.416308 12.982476 3.597240 0.155564 C 3.047506 12.192197 1.324790 -0.123018 C -4.416308 12.982476 3.597240 0.155858 C -3.047505 12.192197 1.324790 -0.123227 C 0.000000 5.333206 3.597240 0.155289 C 0.000000 6.913763 1.324790 -0.122372 C 4.618692 2.666603 13.267240 0.155469 C 5.987495 3.456882 10.994790 -0.122926 C 13.451308 2.666603 13.267240 0.154607 C 12.082506 3.456882 10.994790 -0.121719 C 9.035000 10.315873 13.267240 0.155199 C 9.035000 8.735316 10.994790 -0.122567 C 14.192630 2.238601 14.505000 -0.312327 C 3.877370 2.238601 14.505000 -0.312111 C 9.035000 11.171877 14.505000 -0.312331 C -5.157630 13.410478 4.835000 -0.312332 C 5.157630 13.410478 4.835000 -0.312116 C 0.000000 4.477202 4.835000 -0.312335 O 10.413741 1.705750 19.287782 -0.533536 O 10.397478 0.269164 17.512370 -0.514010 O 5.305352 5.777640 19.287782 -0.539946 O 4.069364 6.510017 17.512370 -0.520427 O 11.385907 8.165689 19.287782 -0.540156 O 12.638158 8.869898 17.512370 -0.520580 O -1.378741 13.943329 9.617782 -0.540200 O -1.362478 15.379915 7.842370 -0.520714 O 3.729648 9.871439 9.617782 -0.533298 O 4.965636 9.139062 7.842370 -0.514050 O -2.350907 7.483390 9.617782 -0.541303 O -3.603158 6.779181 7.842370 -0.522358 O 1.378741 13.943329 0.052218 -0.533529 O 1.362478 15.379915 1.827630 -0.513934 O -3.729648 9.871439 0.052218 -0.540010 O -4.965636 9.139062 1.827630 -0.520419 O 2.350907 7.483390 0.052218 -0.540166 O 3.603158 6.779181 1.827630 -0.520596 O 7.656259 1.705750 9.722218 -0.539900 O 7.672522 0.269164 11.497630 -0.520509 O 12.764648 5.777640 9.722218 -0.541436 O 14.000636 6.510017 11.497630 -0.522526 O 6.684093 8.165689 9.722218 -0.533608 O 5.431842 8.869898 11.497630 -0.514055 O -1.378741 13.943329 0.052218 -0.533609 O -1.362478 15.379915 1.827630 -0.513942 O 3.729648 9.871439 0.052218 -0.539943 O 4.965636 9.139062 1.827630 -0.520437 O -2.350907 7.483390 0.052218 -0.540157 O -3.603158 6.779181 1.827630 -0.520574 O 10.413741 1.705750 9.722218 -0.540229 O 10.397478 0.269164 11.497630 -0.520808 O 5.305352 5.777640 9.722218 -0.533437 O 4.069364 6.510017 11.497630 -0.513903 O 11.385907 8.165689 9.722218 -0.541295 O 12.638158 8.869898 11.497630 -0.522378 O 7.656259 1.705750 19.287782 -0.533459 O 7.672522 0.269164 17.512370 -0.514006 O 12.764648 5.777640 19.287782 -0.540006 O 14.000636 6.510017 17.512370 -0.520421 O 6.684093 8.165689 19.287782 -0.540167 O 5.431842 8.869898 17.512370 -0.520587 O 1.378741 13.943329 9.617782 -0.539915 O 1.362478 15.379915 7.842370 -0.520488 O -3.729648 9.871439 9.617782 -0.541417 O -4.965636 9.139062 7.842370 -0.522442 O 2.350907 7.483390 9.617782 -0.533465 O 3.603158 6.779181 7.842370 -0.514198 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 Cu 9.035000 0.838165 1.034303 0.854514 50.708550 0.76088087E+03 0.19308417E+05 11.992150 9.575612 0.931550 2.233350 0.995722 39.995307 97.070417 0.534107 0.451906 -1.111055 -0.000002 0.094210 0.104430 0.140645 -0.000031 0.000022 -0.089434 0.075261 -0.146643 -0.122232 0.060160 0.062072 15.193423 17.173951 0.000403 -0.000777 15.450828 -6.747048 12.955489 -0.001056 2 Cu 5.243372 7.405457 1.034303 0.879592 48.814697 0.72688269E+03 0.18214738E+05 11.644490 9.312779 1.020606 2.266104 0.995993 39.473893 94.840035 0.546288 0.447430 -1.115127 0.083806 -0.048392 0.107282 0.144481 0.032910 -0.077491 0.044801 -0.038171 -0.144108 -0.122142 0.060075 0.062066 14.731046 15.392447 0.732390 -5.646805 16.237451 3.258460 12.563239 0.659809 3 Cu 12.826628 7.405457 1.034303 0.879497 48.827793 0.72707463E+03 0.18220852E+05 11.646857 9.314202 1.020236 2.265951 0.995992 39.477047 94.852743 0.546227 0.447449 -1.115109 -0.083782 -0.048377 0.107246 0.144435 -0.032930 0.077525 0.044795 -0.038122 -0.144136 -0.122173 0.060100 0.062073 14.735291 15.397261 -0.732266 5.648520 16.243002 3.260301 12.565610 0.660063 4 Cu -0.000000 14.810914 10.704303 0.879567 48.829523 0.72709175E+03 0.18221401E+05 11.647086 9.314284 1.020079 2.265902 0.995991 39.477220 94.853690 0.546226 0.447446 -1.115110 0.000002 -0.096671 0.107158 0.144320 -0.000114 -0.000124 0.089572 0.076122 -0.144324 -0.122238 0.060109 0.062129 14.735323 16.665702 0.002218 0.002876 14.973891 6.521908 12.566375 0.659919 5 Cu 3.791628 8.243622 10.704303 0.854397 50.721042 0.76104781E+03 0.19313874E+05 11.994659 9.577040 0.931052 2.233168 0.995724 39.996769 97.079690 0.534031 0.451941 -1.111024 -0.081617 0.047121 0.104442 0.140676 0.032549 0.077425 -0.044807 -0.037764 -0.146794 -0.122273 0.060170 0.062103 15.197585 15.888111 0.747497 5.846258 16.746234 -3.372919 12.958409 0.003603 6 Cu -3.791628 8.243622 10.704303 0.884375 48.501177 0.72107409E+03 0.18028775E+05 11.584433 9.265458 1.122776 2.298240 0.996473 39.390633 94.462212 0.548700 0.446463 -1.115991 0.084369 0.048704 0.108103 0.145521 -0.033477 -0.077867 -0.044922 -0.038565 -0.142381 -0.122540 0.060175 0.062365 14.654611 15.312072 -0.730286 -5.614331 16.155638 -3.242431 12.496122 0.723205 7 Cu -0.000000 14.810914 18.305697 0.854795 50.688464 0.76054195E+03 0.19297230E+05 11.987584 9.572312 0.932549 2.233715 0.995725 39.993983 97.053529 0.534309 0.451795 -1.111148 0.000002 -0.094175 -0.104406 0.140605 -0.000031 0.000021 -0.088903 0.074746 -0.146057 -0.121530 0.059814 0.061716 15.187155 17.166957 0.000400 -0.000770 15.444272 -6.743776 12.950234 0.000378 8 Cu -3.791628 8.243622 18.305697 0.879601 48.818864 0.72692544E+03 0.18216058E+05 11.645098 9.312951 1.020576 2.266073 0.995993 39.475281 94.843703 0.546293 0.447421 -1.115134 0.083771 0.048370 -0.107233 0.144417 -0.032934 0.077530 0.044799 -0.038124 -0.144142 -0.122182 0.060104 0.062077 14.732858 15.394672 -0.732190 5.647400 16.240316 3.259678 12.563587 -0.672695 9 Cu 3.791628 8.243622 18.305697 0.879561 48.817351 0.72692687E+03 0.18216153E+05 11.644999 9.313137 1.020542 2.266079 0.995993 39.474464 94.842749 0.546270 0.447438 -1.115121 -0.083810 0.048394 -0.107287 0.144488 0.032911 -0.077490 0.044801 -0.038170 -0.144099 -0.122140 0.060075 0.062065 14.731755 15.393182 0.732424 -5.647125 16.238224 3.258676 12.563858 -0.672548 10 Cu 9.035000 0.838165 8.635697 0.879268 48.855464 0.72752700E+03 0.18235347E+05 11.652030 9.317798 1.019169 2.265565 0.995988 39.483117 94.881036 0.546050 0.447516 -1.115048 0.000010 0.096704 -0.107176 0.144355 -0.000125 -0.000142 0.089511 0.076060 -0.144268 -0.122158 0.060066 0.062092 14.742158 16.673357 0.002161 0.002866 14.980960 6.525543 12.572156 -0.672154 11 Cu 12.826628 7.405457 8.635697 0.884225 48.515221 0.72130701E+03 0.18036233E+05 11.587169 9.267389 1.122277 2.298059 0.996471 39.393534 94.476515 0.548598 0.446505 -1.115954 -0.084382 -0.048721 -0.108109 0.145539 -0.033477 -0.077870 -0.044911 -0.038555 -0.142392 -0.122537 0.060173 0.062364 14.658412 15.316107 -0.730455 -5.616093 16.159780 -3.243455 12.499349 0.722984 12 Cu 5.243372 7.405457 8.635697 0.855198 50.664193 0.76007480E+03 0.19282035E+05 11.982813 9.568446 0.933604 2.234125 0.995731 39.988182 97.024789 0.534505 0.451708 -1.111223 0.081549 -0.047081 -0.104378 0.140576 0.032219 0.076745 -0.044415 -0.037383 -0.145919 -0.121234 0.059659 0.061575 15.181395 15.870874 0.746990 5.838946 16.728466 -3.368727 12.944845 -0.000131 13 H 12.297539 1.003106 16.003850 0.129482 1.086963 0.80187375E+01 0.77741544E+02 1.666026 1.596189 -0.947416 2.441428 0.998784 3.238674 8.632305 0.530231 1.191500 -0.731230 -0.012021 -0.032787 -0.012378 0.037050 0.002297 -0.003527 0.008784 -0.016017 0.002549 -0.011322 -0.002302 0.013624 1.686161 1.436242 0.187573 -0.071314 1.988225 0.208080 1.634015 0.000008 14 H 3.754946 4.497545 16.003850 0.129326 1.085624 0.80049901E+01 0.77568857E+02 1.664160 1.594420 -0.943366 2.443261 0.998814 3.236265 8.621471 0.530767 1.190902 -0.731380 -0.022349 0.026885 -0.012227 0.037038 -0.008111 0.009356 -0.001228 0.003872 0.002543 -0.011402 -0.002148 0.013550 1.684300 1.686065 -0.332475 0.215596 1.734766 -0.042490 1.632067 -0.000282 15 H 11.052516 10.148428 16.003850 0.129195 1.086623 0.80150839E+01 0.77694114E+02 1.665383 1.595588 -0.944087 2.442806 0.998803 3.238474 8.629960 0.530471 1.191145 -0.731314 0.034436 0.005896 -0.012239 0.037018 0.005716 -0.005723 -0.007517 0.012132 0.002506 -0.011429 -0.002114 0.013543 1.685514 2.011967 0.145207 -0.144535 1.411281 -0.165655 1.633295 -0.000282 16 H -3.262539 14.645973 6.333850 0.128974 1.087540 0.80239145E+01 0.77802079E+02 1.666357 1.596490 -0.944491 2.442405 0.998796 3.240462 8.636844 0.530302 1.191181 -0.731300 0.012106 0.032772 -0.012196 0.037004 0.002420 0.003687 -0.008726 -0.015971 0.002577 -0.011481 -0.002073 0.013555 1.686521 1.436512 0.187644 0.071291 1.988729 -0.208166 1.634322 -0.000299 17 H 5.280054 11.151534 6.333850 0.129451 1.086968 0.80183625E+01 0.77734125E+02 1.665760 1.595931 -0.947489 2.441329 0.998784 3.238504 8.630599 0.530404 1.191170 -0.731308 0.022403 -0.026811 -0.012315 0.037045 -0.008080 -0.009364 0.001335 0.004036 0.002535 -0.011314 -0.002303 0.013617 1.685898 1.687548 -0.332769 -0.215805 1.736433 0.042308 1.633711 -0.000005 18 H -2.017516 5.500651 6.333850 0.128962 1.086756 0.80157831E+01 0.77701055E+02 1.665380 1.595541 -0.942089 2.443583 0.998815 3.238824 8.630346 0.530547 1.190971 -0.731355 -0.034440 -0.005862 -0.012113 0.036976 0.005706 0.005656 0.007542 0.012168 0.002598 -0.011475 -0.002026 0.013500 1.685554 2.012156 0.145277 0.144664 1.411252 0.165673 1.633255 0.000286 19 H 3.262539 14.645973 3.336150 0.129501 1.086673 0.80155593E+01 0.77700078E+02 1.665471 1.595665 -0.947257 2.441500 0.998787 3.237919 8.628630 0.530442 1.191189 -0.731306 -0.012030 0.032807 0.012335 0.037056 -0.002296 0.003522 0.008781 -0.016011 0.002519 -0.011313 -0.002307 0.013619 1.685599 1.435790 -0.187501 0.071233 1.987583 0.208003 1.633424 0.000003 20 H -5.280054 11.151534 3.336150 0.129319 1.086032 0.80092524E+01 0.77623380E+02 1.664821 1.595040 -0.943735 2.443101 0.998810 3.237183 8.625701 0.530546 1.191194 -0.731308 -0.022329 -0.026875 0.012262 0.037030 0.008109 -0.009355 -0.001219 0.003867 0.002508 -0.011403 -0.002140 0.013543 1.684971 1.686710 0.332640 -0.215698 1.735476 -0.042427 1.632727 0.000286 21 H 2.017516 5.500651 3.336150 0.129198 1.086400 0.80129724E+01 0.77668362E+02 1.665153 1.595378 -0.943773 2.442957 0.998806 3.238105 8.628622 0.530507 1.191146 -0.731316 0.034438 -0.005903 0.012243 0.037023 -0.005720 0.005728 -0.007521 0.012142 0.002561 -0.011440 -0.002113 0.013553 1.685279 2.011630 -0.145187 0.144558 1.411104 -0.165625 1.633104 0.000280 22 H 5.772462 1.003106 13.006150 0.129312 1.085728 0.80059402E+01 0.77580046E+02 1.664222 1.594477 -0.943531 2.443153 0.998813 3.236484 8.622049 0.530778 1.190846 -0.731391 0.012103 -0.032800 0.012203 0.037030 -0.002373 -0.003615 -0.008712 -0.015984 0.002554 -0.011398 -0.002147 0.013546 1.684364 1.434713 -0.187342 -0.071008 1.986256 -0.207963 1.632124 0.000277 23 H 14.315054 4.497545 13.006150 0.128809 1.087485 0.80229983E+01 0.77789284E+02 1.666145 1.596276 -0.942466 2.443262 0.998808 3.240419 8.635899 0.530411 1.190997 -0.731344 0.022290 0.026896 0.012090 0.036965 0.008127 0.009379 0.001104 0.003760 0.002595 -0.011507 -0.001995 0.013501 1.686308 1.687989 0.332958 0.215881 1.736900 0.042357 1.634036 0.000277 24 H 7.017485 10.148428 13.006150 0.129274 1.087942 0.80280614E+01 0.77854661E+02 1.666973 1.597067 -0.947969 2.440960 0.998775 3.240707 8.639023 0.530109 1.191426 -0.731241 -0.034403 0.005980 0.012324 0.037029 -0.005768 -0.005820 0.007486 0.012036 0.002548 -0.011370 -0.002251 0.013621 1.687139 2.013883 -0.145310 -0.144597 1.412557 0.165956 1.634977 -0.000018 25 H -3.262539 14.645973 3.336150 0.129496 1.086843 0.80175668E+01 0.77726991E+02 1.665873 1.596049 -0.947312 2.441490 0.998785 3.238449 8.631395 0.530268 1.191465 -0.731239 0.012026 0.032789 0.012375 0.037053 0.002301 -0.003529 0.008782 -0.016017 0.002538 -0.011324 -0.002298 0.013622 1.686005 1.436120 0.187548 -0.071299 1.988032 0.208055 1.633862 0.000000 26 H 5.280054 11.151534 3.336150 0.129325 1.085649 0.80052361E+01 0.77571953E+02 1.664196 1.594453 -0.943374 2.443255 0.998814 3.236307 8.621665 0.530756 1.190915 -0.731377 0.022349 -0.026885 0.012226 0.037038 -0.008111 0.009356 -0.001227 0.003872 0.002545 -0.011403 -0.002147 0.013550 1.684337 1.686103 -0.332486 0.215605 1.734803 -0.042492 1.632105 0.000279 27 H -2.017516 5.500651 3.336150 0.129195 1.086613 0.80149837E+01 0.77692914E+02 1.665376 1.595581 -0.944085 2.442810 0.998803 3.238451 8.629891 0.530470 1.191149 -0.731314 -0.034437 -0.005896 0.012239 0.037019 0.005717 -0.005723 -0.007517 0.012130 0.002505 -0.011429 -0.002115 0.013543 1.685508 2.011961 0.145208 -0.144536 1.411274 -0.165654 1.633287 0.000289 28 H 12.297539 1.003106 13.006150 0.128977 1.087551 0.80240180E+01 0.77803189E+02 1.666348 1.596484 -0.944511 2.442388 0.998795 3.240509 8.636923 0.530313 1.191155 -0.731305 -0.012106 -0.032770 0.012193 0.037001 0.002421 0.003690 -0.008726 -0.015969 0.002577 -0.011483 -0.002071 0.013553 1.686511 1.436506 0.187640 0.071292 1.988711 -0.208163 1.634317 0.000261 29 H 3.754946 4.497545 13.006150 0.129453 1.086861 0.80173461E+01 0.77721802E+02 1.665662 1.595840 -0.947354 2.441412 0.998786 3.238292 8.629895 0.530413 1.191185 -0.731306 -0.022402 0.026818 0.012310 0.037049 -0.008082 -0.009364 0.001332 0.004023 0.002523 -0.011318 -0.002297 0.013614 1.685797 1.687449 -0.332742 -0.215787 1.736330 0.042308 1.633611 0.000001 30 H 11.052516 10.148428 13.006150 0.128964 1.086744 0.80156511E+01 0.77699154E+02 1.665335 1.595502 -0.942096 2.443577 0.998815 3.238810 8.630165 0.530569 1.190932 -0.731364 0.034439 0.005861 0.012113 0.036975 0.005706 0.005656 0.007542 0.012169 0.002597 -0.011475 -0.002025 0.013500 1.685508 2.012091 0.145270 0.144657 1.411220 0.165667 1.633213 0.000276 31 H 5.772462 1.003106 16.003850 0.129486 1.086789 0.80166723E+01 0.77713693E+02 1.665595 1.595779 -0.947372 2.441429 0.998786 3.238136 8.629412 0.530420 1.191195 -0.731304 0.012025 -0.032804 -0.012338 0.037053 -0.002292 0.003520 0.008783 -0.016012 0.002529 -0.011311 -0.002311 0.013622 1.685726 1.435891 -0.187522 0.071245 1.987739 0.208022 1.633549 0.000009 32 H 14.315054 4.497545 16.003850 0.129326 1.086005 0.80089830E+01 0.77619903E+02 1.664770 1.594995 -0.943721 2.443108 0.998810 3.237143 8.625469 0.530564 1.191166 -0.731314 0.022329 0.026874 -0.012263 0.037030 0.008110 -0.009355 -0.001219 0.003867 0.002506 -0.011403 -0.002140 0.013544 1.684918 1.686656 0.332622 -0.215685 1.735421 -0.042424 1.632677 -0.000282 33 H 7.017485 10.148428 16.003850 0.129190 1.086420 0.80131915E+01 0.77671354E+02 1.665210 1.595429 -0.943773 2.442959 0.998806 3.238140 8.628886 0.530481 1.191189 -0.731306 -0.034439 0.005903 -0.012243 0.037024 -0.005719 0.005729 -0.007521 0.012143 0.002562 -0.011439 -0.002113 0.013552 1.685338 2.011707 -0.145194 0.144565 1.411147 -0.165634 1.633159 -0.000283 34 H 3.262539 14.645973 6.333850 0.129304 1.085758 0.80062478E+01 0.77584135E+02 1.664293 1.594540 -0.943545 2.443149 0.998813 3.236526 8.622354 0.530749 1.190893 -0.731381 -0.012103 0.032802 -0.012203 0.037032 -0.002372 -0.003614 -0.008712 -0.015984 0.002557 -0.011397 -0.002149 0.013546 1.684438 1.434768 -0.187358 -0.071012 1.986355 -0.207976 1.632190 -0.000279 35 H -5.280054 11.151534 6.333850 0.128814 1.087455 0.80227207E+01 0.77785973E+02 1.666124 1.596256 -0.942430 2.443285 0.998808 3.240351 8.635703 0.530410 1.191009 -0.731342 -0.022293 -0.026895 -0.012092 0.036967 0.008129 0.009378 0.001105 0.003765 0.002595 -0.011506 -0.001996 0.013503 1.686287 1.687969 0.332955 0.215877 1.736879 0.042359 1.634013 0.000285 36 H 2.017516 5.500651 6.333850 0.129268 1.088058 0.80291539E+01 0.77867922E+02 1.667082 1.597168 -0.948103 2.440876 0.998773 3.240926 8.639761 0.530096 1.191414 -0.731242 0.034397 -0.005984 -0.012328 0.037026 -0.005772 -0.005824 0.007485 0.012026 0.002560 -0.011367 -0.002257 0.013624 1.687251 2.014023 -0.145324 -0.144608 1.412642 0.165973 1.635087 -0.000024 37 H 11.608168 3.730740 18.767536 0.130722 1.079242 0.79598919E+01 0.77299932E+02 1.672393 1.598738 -1.183042 2.328478 0.996742 3.342832 9.020200 0.523788 1.204144 -0.726747 -0.021451 0.012514 0.033458 0.041668 -0.006424 -0.009000 0.005271 0.007428 0.016993 -0.010253 -0.005316 0.015569 1.690282 1.595839 0.061563 -0.312131 1.666926 0.180212 1.808080 0.000228 38 H 6.461832 3.730740 18.767536 0.130795 1.078842 0.79560987E+01 0.77253378E+02 1.671956 1.598343 -1.182721 2.328701 0.996746 3.341943 9.017039 0.523863 1.204124 -0.726755 0.021455 0.012515 0.033463 0.041674 0.006437 0.008987 0.005265 0.007446 0.016998 -0.010270 -0.005293 0.015563 1.689821 1.595427 -0.061516 0.312025 1.666440 0.180137 1.807597 0.000223 39 H 9.035000 8.187598 18.767536 0.130419 1.079121 0.79586556E+01 0.77284945E+02 1.672295 1.598642 -1.179592 2.329987 0.996753 3.343013 9.020522 0.523790 1.204186 -0.726741 0.000001 -0.024791 0.033441 0.041628 -0.000001 -0.000002 -0.010460 -0.014553 0.016835 -0.010083 -0.005434 0.015517 1.690180 1.702244 -0.000009 0.000013 1.560258 -0.360447 1.808036 0.000458 40 H -2.573168 11.918339 9.097536 0.130144 1.079461 0.79619125E+01 0.77325676E+02 1.672752 1.599056 -1.177545 2.330806 0.996757 3.344062 9.024339 0.523671 1.204318 -0.726710 0.021411 -0.012438 0.033418 0.041592 -0.006224 0.009066 -0.005251 0.007221 0.016728 -0.009983 -0.005501 0.015484 1.690649 1.596174 0.061528 0.312265 1.667252 -0.180315 1.808522 0.000512 41 H 2.573168 11.918339 9.097536 0.130834 1.078590 0.79537488E+01 0.77224965E+02 1.671720 1.598130 -1.182501 2.328842 0.996749 3.341461 9.015453 0.523886 1.204158 -0.726749 -0.021574 -0.012327 0.033460 0.041677 0.006452 -0.009048 -0.005153 0.007435 0.016982 -0.010277 -0.005286 0.015563 1.689577 1.595194 -0.061481 -0.311957 1.666203 -0.180115 1.807333 0.000229 42 H 0.000000 7.461481 9.097536 0.130446 1.079652 0.79638450E+01 0.77349761E+02 1.672984 1.599272 -1.181006 2.329301 0.996745 3.344010 9.024747 0.523621 1.204351 -0.726699 -0.000179 0.024801 0.033428 0.041624 0.000021 -0.000077 0.010441 -0.014670 0.016865 -0.010147 -0.005381 0.015528 1.690889 1.703129 -0.000007 -0.000018 1.560818 0.360609 1.808719 0.000298 43 H 2.573168 11.918339 0.572464 0.130782 1.078939 0.79570383E+01 0.77265078E+02 1.672080 1.598456 -1.182816 2.328642 0.996746 3.342146 9.017850 0.523834 1.204151 -0.726748 -0.021453 -0.012520 -0.033461 0.041673 0.006440 0.008983 0.005267 0.007447 0.016996 -0.010273 -0.005290 0.015563 1.689948 1.595543 -0.061529 0.312058 1.666570 0.180156 1.807731 -0.000217 44 H -2.573168 11.918339 0.572464 0.130717 1.079323 0.79606594E+01 0.77309308E+02 1.672475 1.598813 -1.183135 2.328420 0.996742 3.342993 9.020769 0.523776 1.204141 -0.726747 0.021449 -0.012519 -0.033456 0.041666 -0.006427 -0.008997 0.005273 0.007430 0.016993 -0.010256 -0.005314 0.015569 1.690365 1.595916 0.061572 -0.312151 1.667012 0.180224 1.808167 -0.000215 45 H 0.000000 7.461481 0.572464 0.130421 1.079120 0.79586451E+01 0.77284737E+02 1.672286 1.598633 -1.179594 2.329986 0.996753 3.343009 9.020474 0.523795 1.204176 -0.726743 -0.000001 0.024790 -0.033441 0.041628 -0.000001 -0.000001 -0.010459 -0.014553 0.016836 -0.010083 -0.005434 0.015516 1.690169 1.702234 -0.000008 0.000012 1.560249 -0.360444 1.808025 -0.000454 46 H 6.461832 3.730740 10.242464 0.130815 1.078707 0.79548875E+01 0.77239247E+02 1.671879 1.598274 -1.182620 2.328767 0.996748 3.341721 9.016519 0.523845 1.204202 -0.726738 0.021580 0.012322 -0.033458 0.041677 0.006455 -0.009049 -0.005147 0.007443 0.016979 -0.010282 -0.005282 0.015564 1.689740 1.595345 -0.061498 -0.312003 1.666367 -0.180137 1.807508 -0.000239 47 H 11.608168 3.730740 10.242464 0.130131 1.079524 0.79625696E+01 0.77334429E+02 1.672890 1.599180 -1.177606 2.330776 0.996756 3.344238 9.025248 0.523617 1.204406 -0.726689 -0.021408 0.012438 -0.033416 0.041589 -0.006224 0.009065 -0.005252 0.007221 0.016724 -0.009983 -0.005501 0.015484 1.690792 1.596304 0.061544 0.312304 1.667399 -0.180336 1.808674 0.000052 48 H 9.035000 8.187598 10.242464 0.130438 1.079757 0.79648476E+01 0.77362087E+02 1.673098 1.599376 -1.181122 2.329225 0.996745 3.344231 9.025553 0.523601 1.204356 -0.726697 0.000187 -0.024804 -0.033425 0.041623 0.000019 -0.000083 0.010439 -0.014679 0.016862 -0.010151 -0.005377 0.015528 1.691006 1.703255 -0.000009 -0.000022 1.560919 0.360645 1.808844 0.000282 49 H 15.058635 2.652519 14.505000 0.140277 1.035642 0.75368061E+01 0.71164456E+02 1.557398 1.498077 -0.733376 2.540486 0.999756 3.032139 7.696341 0.580923 1.116637 -0.751348 0.020107 0.016932 -0.000104 0.026287 0.005101 -0.000044 0.000030 0.002961 -0.012059 -0.004023 -0.003298 0.007321 1.587162 1.952633 0.183114 -0.000004 1.389074 -0.000008 1.419780 -0.000038 50 H 3.802832 1.281660 14.505000 0.140469 1.033714 0.75184483E+01 0.70942161E+02 1.554952 1.495844 -0.731903 2.541341 0.999764 3.028881 7.683408 0.581640 1.116030 -0.751511 0.004573 -0.025919 0.000001 0.026319 -0.001268 0.000014 -0.000009 -0.010333 -0.012066 -0.004022 -0.003309 0.007331 1.584597 1.369351 0.152056 0.000016 1.966876 -0.000047 1.417565 0.000025 51 H 8.243534 11.714901 14.505000 0.140233 1.035404 0.75346148E+01 0.71137548E+02 1.557049 1.497772 -0.732719 2.540754 0.999758 3.031910 7.695054 0.581041 1.116507 -0.751381 -0.024725 0.008928 -0.000045 0.026288 -0.003812 0.000015 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30.456999 0.46748974E+03 0.10859042E+05 7.735273 6.645508 0.378625 2.165334 0.999132 27.178397 70.368846 0.744340 0.354255 -1.142071 0.012584 0.000644 0.007494 0.014660 -0.007685 0.020247 0.042093 0.017961 -0.150597 -0.074896 0.035355 0.039541 8.742298 13.839396 1.035619 -1.391316 5.709783 -0.491335 6.677715 -0.054591 205 O 1.378741 13.943329 9.617782 -0.539915 32.217883 0.50492988E+03 0.11936518E+05 8.030615 6.896673 0.404358 2.166325 0.999097 27.591152 71.668889 0.733466 0.353248 -1.144826 0.016978 -0.007001 -0.013841 0.022996 0.048947 -0.011181 0.012688 0.034724 0.112206 -0.073194 0.032787 0.040406 9.142928 9.026378 -2.466777 -3.863466 7.846224 2.390146 10.556181 0.058345 206 O 1.362478 15.379915 7.842370 -0.520488 30.456512 0.46749209E+03 0.10859111E+05 7.735219 6.645555 0.378624 2.165324 0.999133 27.178059 70.368031 0.744332 0.354258 -1.142068 0.006676 -0.010464 0.007712 0.014613 -0.003883 0.046706 0.003494 -0.022342 -0.150976 -0.075089 0.035479 0.039610 8.742560 8.639365 -4.038339 -1.120770 10.910575 0.958979 6.677740 -0.054374 207 O -3.729648 9.871439 9.617782 -0.541417 32.301045 0.50652518E+03 0.11984611E+05 8.047404 6.909952 0.399336 2.164167 0.999101 27.623274 71.801701 0.732323 0.353493 -1.144539 -0.002527 0.019188 -0.014985 0.024477 -0.038791 -0.005028 -0.014238 0.065831 0.108566 -0.071076 0.032443 0.038633 9.163970 6.017593 0.724362 -0.140114 10.894162 -4.554439 10.580156 0.066682 208 O -4.965636 9.139062 7.842370 -0.522442 30.539895 0.46908182E+03 0.10906073E+05 7.752026 6.659095 0.373895 2.163292 0.999133 27.211761 70.504285 0.743144 0.354497 -1.141793 0.006257 0.012374 0.007460 0.015746 0.010695 -0.025635 0.038337 0.005177 -0.148026 -0.073666 0.034860 0.038806 8.762962 6.860490 3.010195 -0.272345 12.736323 -1.456266 6.692072 0.059495 209 O 2.350907 7.483390 9.617782 -0.533465 32.072924 0.50172146E+03 0.11840884E+05 8.004760 6.872270 0.406311 2.168561 0.999073 27.499213 71.352749 0.735217 0.352995 -1.145118 -0.012167 -0.010323 -0.012842 0.020482 -0.009125 0.018574 0.004627 -0.100806 0.114669 -0.073537 0.031281 0.042256 9.115774 10.250397 1.743458 3.993675 6.572125 2.148872 10.524799 0.000356 210 O 3.603158 6.779181 7.842370 -0.514198 30.317443 0.46455310E+03 0.10772984E+05 7.708913 6.621628 0.382382 2.167969 0.999116 27.095104 70.076919 0.746243 0.353937 -1.142418 -0.010509 0.000268 0.009000 0.013839 -0.007409 -0.019669 -0.041924 0.020877 -0.152027 -0.075063 0.034612 0.040451 8.713998 13.797560 1.036001 1.390740 5.688667 0.492922 6.655768 -0.000125 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.969805 The total net atomic charge of the unit cell is 0.000008 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= 636490 The rms potential error without charges in kcal/mol is= 4.30998 The rms potential error with partial charges in kcal/mol is= 1.59608 The RRMSE value at monopole order= 0.37032 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.59997 The RRMSE value at monopole order with cloud penetration is= 0.37123 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67089 The RRMSE value at dipole order= 0.15566 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65366 The RRMSE value at dipole order with cloud penetration= 0.15166 ****************************************************** 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.