204 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.964300 0.000000 0.000000 }, { 0.000000 18.592400 0.000000 }, { 0.000000 -9.296200 16.101491 }] Zn 11.125830 -1.335771 5.510091 0.963857 Zn 11.125830 -3.856436 14.503257 0.963856 Zn 11.125830 5.192207 12.189634 0.963854 Zn 2.143680 10.631971 10.591400 0.963855 Zn 2.143680 13.152636 1.598234 0.963855 Zn 2.143680 4.103993 3.911857 0.963854 Zn 2.143680 1.335771 5.510091 0.963854 Zn 2.143680 3.856436 14.503257 0.963855 Zn 2.143680 -5.192207 12.189634 0.963855 Zn 11.125830 7.960429 10.591400 0.963854 Zn 11.125830 5.439764 1.598234 0.963857 Zn 11.125830 14.488407 3.911857 0.963856 Zn 4.967848 3.199287 5.541328 1.044392 Zn 4.967848 -6.096913 10.560163 1.044401 Zn 4.967848 12.193826 0.000000 1.044401 Zn 13.949998 6.096913 10.560163 1.044394 Zn 13.949998 -3.199287 5.541328 1.044402 Zn 13.949998 6.398574 0.000000 1.044401 H 10.469594 -2.270132 10.411224 0.130117 H 7.133624 -0.424836 4.716127 0.128705 H 10.469594 0.855250 12.861871 0.130119 H 7.133624 -4.999496 14.111347 0.128705 H 10.469594 1.414882 8.929887 0.130116 H 7.133624 5.424333 13.375509 0.128705 H 1.487444 11.566332 5.690267 0.130118 H 16.115774 9.721036 11.385364 0.128705 H 1.487444 8.440950 3.239620 0.130119 H 16.115774 14.295696 1.990144 0.128705 H 1.487444 7.881318 7.171604 0.130116 H 16.115774 3.871867 2.725982 0.128705 H 1.487444 2.270132 10.411224 0.130117 H 16.115774 0.424836 4.716127 0.128705 H 1.487444 -0.855250 12.861871 0.130118 H 16.115774 4.999496 14.111347 0.128705 H 1.487444 -1.414882 8.929887 0.130118 H 16.115774 -5.424333 13.375509 0.128705 H 10.469594 7.026068 5.690267 0.130117 H 7.133624 8.871364 11.385364 0.128705 H 10.469594 10.151450 3.239620 0.130118 H 7.133624 4.296704 1.990144 0.128705 H 10.469594 10.711082 7.171604 0.130117 H 7.133624 14.720533 2.725982 0.128705 H 3.702442 -1.819266 3.151062 0.133745 H 3.702442 3.638533 0.000000 0.133745 H 3.702442 7.476934 12.950429 0.133747 H 12.684592 -7.476934 12.950429 0.133744 H 12.684592 14.953867 0.000000 0.133745 H 12.684592 1.819266 3.151062 0.133747 C 10.568398 -1.069063 8.031424 0.577801 C 10.546841 -0.494558 9.451575 -0.006356 C 10.514505 -1.350738 10.548087 -0.124399 C 4.566525 0.310493 4.466554 0.642144 C 5.303061 -0.879421 3.906222 -0.030188 C 6.684516 -1.039315 4.179947 -0.105855 C 10.568398 -1.806252 13.011615 0.577798 C 10.546841 -0.863617 11.804003 -0.006340 C 10.514505 0.514080 11.997221 -0.124402 C 4.566525 -5.583298 13.599319 0.642143 C 5.303061 -5.473603 14.909981 -0.030188 C 6.684516 -5.156602 14.911591 -0.105855 C 10.568398 2.875315 11.159943 0.577798 C 10.546841 1.358175 10.947404 -0.006342 C 10.514505 0.836658 9.657674 -0.124382 C 4.566525 5.272805 14.137109 0.642144 C 5.303061 6.353023 13.386780 -0.030188 C 6.684516 6.195917 13.111444 -0.105855 C 1.586248 10.365263 8.070067 0.577799 C 1.564691 9.790758 6.649916 -0.006356 C 1.532355 10.646938 5.553404 -0.124400 C 13.548675 8.985707 11.634937 0.642144 C 14.285211 10.175621 12.195269 -0.030187 C 15.666666 10.335515 11.921544 -0.105855 C 1.586248 11.102452 3.089876 0.577798 C 1.564691 10.159817 4.297488 -0.006340 C 1.532355 8.782120 4.104270 -0.124401 C 13.548675 14.879498 2.502172 0.642143 C 14.285211 14.769803 1.191510 -0.030189 C 15.666666 14.452802 1.189900 -0.105855 C 1.586248 6.420885 4.941548 0.577800 C 1.564691 7.938025 5.154087 -0.006342 C 1.532355 8.459542 6.443817 -0.124381 C 13.548675 4.023395 1.964382 0.642144 C 14.285211 2.943177 2.714711 -0.030188 C 15.666666 3.100283 2.990047 -0.105854 C 1.586248 1.069063 8.031424 0.577800 C 1.564691 0.494558 9.451575 -0.006356 C 1.532355 1.350738 10.548087 -0.124399 C 13.548675 -0.310493 4.466554 0.642144 C 14.285211 0.879421 3.906222 -0.030188 C 15.666666 1.039315 4.179947 -0.105855 C 1.586248 1.806252 13.011615 0.577798 C 1.564691 0.863617 11.804003 -0.006339 C 1.532355 -0.514080 11.997221 -0.124401 C 13.548675 5.583298 13.599319 0.642144 C 14.285211 5.473603 14.909981 -0.030188 C 15.666666 5.156602 14.911591 -0.105855 C 1.586248 -2.875315 11.159943 0.577799 C 1.564691 -1.358175 10.947404 -0.006342 C 1.532355 -0.836658 9.657674 -0.124382 C 13.548675 -5.272805 14.137109 0.642143 C 14.285211 -6.353023 13.386780 -0.030189 C 15.666666 -6.195917 13.111444 -0.105855 C 10.568398 8.227137 8.070067 0.577801 C 10.546841 8.801642 6.649916 -0.006358 C 10.514505 7.945462 5.553404 -0.124399 C 4.566525 9.606693 11.634937 0.642143 C 5.303061 8.416779 12.195269 -0.030188 C 6.684516 8.256885 11.921544 -0.105855 C 10.568398 7.489948 3.089876 0.577799 C 10.546841 8.432583 4.297488 -0.006339 C 10.514505 9.810280 4.104270 -0.124401 C 4.566525 3.712902 2.502172 0.642144 C 5.303061 3.822597 1.191510 -0.030188 C 6.684516 4.139598 1.189900 -0.105855 C 10.568398 12.171515 4.941548 0.577796 C 10.546841 10.654375 5.154087 -0.006341 C 10.514505 10.132858 6.443817 -0.124383 C 4.566525 14.569005 1.964382 0.642143 C 5.303061 15.649223 2.714711 -0.030188 C 6.684516 15.492117 2.990047 -0.105855 C 7.345602 -2.107449 3.650208 -0.021713 C 8.834843 -2.298021 3.980289 0.631554 C 4.625807 -1.872255 3.242840 -0.104225 C 7.345602 4.214897 0.000000 -0.021713 C 8.834843 4.596041 0.000000 0.631554 C 4.625807 3.744509 0.000000 -0.104225 C 7.345602 7.188751 12.451283 -0.021713 C 8.834843 6.998179 12.121202 0.631554 C 4.625807 7.423945 12.858651 -0.104226 C 16.327752 -7.188751 12.451283 -0.021713 C 17.816993 -6.998179 12.121202 0.631554 C 13.607957 -7.423945 12.858651 -0.104225 C 16.327752 14.377503 0.000000 -0.021713 C 17.816993 13.996359 0.000000 0.631554 C 13.607957 14.847891 0.000000 -0.104225 C 16.327752 2.107449 3.650208 -0.021713 C 17.816993 2.298021 3.980289 0.631554 C 13.607957 1.872255 3.242840 -0.104226 O 10.942055 -0.267731 7.142621 -0.544362 O 10.331269 -2.211566 7.826935 -0.426385 O 5.202461 1.212224 4.997903 -0.580651 O 3.314413 0.266801 4.406978 -0.526148 O 9.361197 -1.393500 4.613077 -0.534983 O 10.942055 -2.976643 12.762042 -0.544360 O 10.331269 -1.412093 14.103296 -0.426383 O 5.202461 -5.574002 12.552722 -0.580656 O 3.314413 -5.613046 13.666946 -0.526146 O 9.361197 -4.604408 15.001759 -0.534983 O 10.942055 3.244374 12.298319 -0.544357 O 10.331269 3.623659 10.272751 -0.426382 O 5.202461 4.361777 14.652357 -0.580654 O 3.314413 5.346245 14.129058 -0.526146 O 9.361197 5.997908 12.588146 -0.534983 O 1.959905 9.563931 8.958870 -0.544361 O 1.349119 11.507766 8.274556 -0.426383 O 14.184611 8.083976 11.103588 -0.580651 O 12.296563 9.029399 11.694513 -0.526148 O 0.379047 10.689700 11.488414 -0.534983 O 1.959905 12.272843 3.339449 -0.544359 O 1.349119 10.708293 1.998195 -0.426383 O 14.184611 14.870202 3.548769 -0.580656 O 12.296563 14.909246 2.434545 -0.526147 O 0.379047 13.900608 1.099732 -0.534983 O 1.959905 6.051826 3.803172 -0.544358 O 1.349119 5.672541 5.828740 -0.426388 O 14.184611 4.934423 1.449134 -0.580654 O 12.296563 3.949955 1.972433 -0.526147 O 0.379047 3.298292 3.513345 -0.534983 O 1.959905 0.267731 7.142621 -0.544358 O 1.349119 2.211566 7.826935 -0.426384 O 14.184611 -1.212224 4.997903 -0.580654 O 12.296563 -0.266801 4.406978 -0.526146 O 0.379047 1.393500 4.613077 -0.534983 O 1.959905 2.976643 12.762042 -0.544361 O 1.349119 1.412093 14.103296 -0.426384 O 14.184611 5.574002 12.552722 -0.580651 O 12.296563 5.613046 13.666946 -0.526148 O 0.379047 4.604408 15.001759 -0.534983 O 1.959905 -3.244374 12.298319 -0.544359 O 1.349119 -3.623659 10.272751 -0.426386 O 14.184611 -4.361777 14.652357 -0.580656 O 12.296563 -5.346245 14.129058 -0.526147 O 0.379047 -5.997908 12.588146 -0.534983 O 10.942055 9.028469 8.958870 -0.544358 O 10.331269 7.084634 8.274556 -0.426384 O 5.202461 10.508424 11.103588 -0.580654 O 3.314413 9.563001 11.694513 -0.526146 O 9.361197 7.902700 11.488414 -0.534983 O 10.942055 6.319557 3.339449 -0.544361 O 10.331269 7.884107 1.998195 -0.426383 O 5.202461 3.722198 3.548769 -0.580651 O 3.314413 3.683154 2.434545 -0.526148 O 9.361197 4.691792 1.099732 -0.534983 O 10.942055 12.540574 3.803172 -0.544359 O 10.331269 12.919859 5.828740 -0.426380 O 5.202461 13.657977 1.449134 -0.580656 O 3.314413 14.642445 1.972433 -0.526147 O 9.361197 15.294108 3.513345 -0.534983 O 11.892367 -3.156990 5.468066 -0.810384 O 11.892367 6.313979 0.000000 -0.810383 O 11.892367 6.139210 10.633425 -0.810382 O 2.910217 -6.139210 10.633425 -0.810380 O 2.910217 12.278421 0.000000 -0.810379 O 2.910217 3.156990 5.468066 -0.810376 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 11.125830 -1.335771 5.510091 0.963857 87.830471 0.17742647E+04 0.55902657E+05 16.552322 14.073229 0.035196 1.888687 0.998379 45.284732 124.378702 0.464399 0.418601 -1.127168 -0.022200 0.011583 -0.004694 0.025476 -0.027257 0.010899 -0.050613 -0.111648 -0.117421 -0.058319 -0.042520 0.100839 19.760485 21.437819 2.287891 -3.053068 15.715491 3.229793 22.128145 0.034759 2 Zn 11.125830 -3.856436 14.503257 0.963856 87.830423 0.17742617E+04 0.55902534E+05 16.552309 14.073210 0.035198 1.888688 0.998379 45.284709 124.378562 0.464400 0.418601 -1.127169 -0.022200 -0.009857 -0.007680 0.025475 0.023066 0.018157 0.074901 -0.069579 0.008790 -0.058318 -0.042520 0.100838 19.760482 21.437884 -3.788026 -0.454866 17.727889 -4.391599 20.115674 0.034758 3 Zn 11.125830 5.192207 12.189634 0.963854 87.830186 0.17742622E+04 0.55902532E+05 16.552253 14.073195 0.035198 1.888687 0.998379 45.284732 124.378464 0.464401 0.418600 -1.127170 -0.022200 -0.001723 0.012378 0.025476 0.004189 -0.029055 -0.024291 0.018085 0.271764 -0.058318 -0.042517 0.100835 19.760363 21.437710 1.500057 3.507902 23.321796 1.161847 14.521585 0.034757 4 Zn 2.143680 10.631971 10.591400 0.963855 87.830321 0.17742608E+04 0.55902497E+05 16.552297 14.073208 0.035201 1.888689 0.998379 45.284693 124.378512 0.464400 0.418601 -1.127169 -0.022201 -0.011584 0.004694 0.025477 0.027256 -0.010898 -0.050613 -0.111647 -0.117419 -0.058319 -0.042519 0.100838 19.760455 21.437787 -2.287887 3.053062 15.715469 3.229789 22.128109 0.034758 5 Zn 2.143680 13.152636 1.598234 0.963855 87.830369 0.17742603E+04 0.55902474E+05 16.552298 14.073201 0.035202 1.888690 0.998379 45.284694 124.378481 0.464400 0.418600 -1.127169 -0.022200 0.009857 0.007681 0.025476 -0.023065 -0.018157 0.074901 -0.069578 0.008790 -0.058318 -0.042520 0.100837 19.760470 21.437870 3.788023 0.454869 17.727878 -4.391595 20.115661 0.034758 6 Zn 2.143680 4.103993 3.911857 0.963854 87.830233 0.17742635E+04 0.55902584E+05 16.552260 14.073202 0.035198 1.888687 0.998379 45.284741 124.378510 0.464401 0.418600 -1.127170 -0.022199 0.001723 -0.012378 0.025475 -0.004189 0.029055 -0.024291 0.018085 0.271760 -0.058317 -0.042517 0.100834 19.760372 21.437720 -1.500058 -3.507905 23.321804 1.161851 14.521590 0.034760 7 Zn 2.143680 1.335771 5.510091 0.963854 87.830237 0.17742631E+04 0.55902569E+05 16.552261 14.073201 0.035198 1.888687 0.998379 45.284735 124.378486 0.464401 0.418600 -1.127170 -0.022199 -0.011581 -0.004697 0.025475 0.027257 0.010900 0.050608 -0.111645 -0.117427 -0.058317 -0.042517 0.100835 19.760374 21.437718 -2.287910 -3.053042 15.715452 -3.229685 22.127953 0.034759 8 Zn 2.143680 3.856436 14.503257 0.963855 87.830238 0.17742588E+04 0.55902416E+05 16.552285 14.073199 0.035203 1.888690 0.998379 45.284668 124.378411 0.464400 0.418601 -1.127169 -0.022201 0.009857 -0.007685 0.025477 -0.023066 0.018156 -0.074901 -0.069580 0.008783 -0.058318 -0.042519 0.100837 19.760441 21.437774 3.787970 -0.454839 17.727861 4.391641 20.115688 0.034758 9 Zn 2.143680 -5.192207 12.189634 0.963855 87.830419 0.17742620E+04 0.55902541E+05 16.552306 14.073209 0.035201 1.888689 0.998379 45.284717 124.378573 0.464400 0.418601 -1.127169 -0.022200 0.001723 0.012377 0.025475 -0.004192 -0.029054 0.024289 0.018083 0.271774 -0.058318 -0.042520 0.100837 19.760476 21.437879 -1.500086 3.507954 23.321955 -1.161855 14.521594 0.034759 10 Zn 11.125830 7.960429 10.591400 0.963854 87.830235 0.17742629E+04 0.55902558E+05 16.552259 14.073198 0.035198 1.888687 0.998379 45.284738 124.378488 0.464401 0.418600 -1.127170 -0.022199 0.011582 0.004697 0.025476 -0.027257 -0.010900 0.050608 -0.111645 -0.117428 -0.058318 -0.042517 0.100835 19.760374 21.437714 2.287908 3.053043 15.715453 -3.229686 22.127956 0.034757 11 Zn 11.125830 5.439764 1.598234 0.963857 87.830342 0.17742616E+04 0.55902530E+05 16.552302 14.073214 0.035198 1.888688 0.998379 45.284698 124.378552 0.464400 0.418601 -1.127168 -0.022201 -0.009857 0.007684 0.025477 0.023066 -0.018156 -0.074901 -0.069580 0.008784 -0.058319 -0.042520 0.100838 19.760461 21.437797 -3.787973 0.454836 17.727875 4.391644 20.115709 0.034757 12 Zn 11.125830 14.488407 3.911857 0.963856 87.830441 0.17742628E+04 0.55902576E+05 16.552313 14.073216 0.035195 1.888687 0.998379 45.284722 124.378619 0.464400 0.418601 -1.127169 -0.022200 -0.001722 -0.012376 0.025475 0.004191 0.029054 0.024289 0.018083 0.271778 -0.058318 -0.042520 0.100838 19.760483 21.437890 1.500085 -3.507958 23.321959 -1.161856 14.521602 0.034758 13 Zn 4.967848 3.199287 5.541328 1.044392 66.031844 0.14472427E+04 0.43372284E+05 13.838403 12.864316 0.206611 1.952855 0.999650 42.974644 115.441960 0.476620 0.428808 -1.119430 0.163597 0.015624 0.027061 0.166555 0.042037 0.072810 0.018479 0.208622 -0.165946 -0.087322 -0.078268 0.165590 14.550484 13.862611 -0.011185 -0.019368 14.641930 0.437324 15.146912 -0.005071 14 Zn 4.967848 -6.096913 10.560163 1.044401 66.032269 0.14472508E+04 0.43372613E+05 13.838513 12.864393 0.206620 1.952862 0.999650 42.974522 115.441947 0.476616 0.428811 -1.119427 0.163599 0.015634 -0.027065 0.166558 0.042039 -0.072812 -0.018522 0.208612 -0.165937 -0.087356 -0.078236 0.165592 14.550619 13.862671 -0.011185 0.019378 14.642066 -0.437307 15.147120 -0.005071 15 Zn 4.967848 12.193826 0.000000 1.044401 66.032201 0.14472486E+04 0.43372526E+05 13.838497 12.864377 0.206621 1.952862 0.999650 42.974526 115.441910 0.476616 0.428811 -1.119428 0.163599 -0.031254 0.000007 0.166558 -0.084078 0.000001 -0.000021 0.176570 -0.262070 -0.087357 -0.078237 0.165593 14.550604 13.862653 0.022377 0.000004 15.399560 0.000040 14.389598 -0.005072 16 Zn 13.949998 6.096913 10.560163 1.044394 66.031682 0.14472379E+04 0.43372103E+05 13.838376 12.864290 0.206613 1.952856 0.999650 42.974613 115.441806 0.476620 0.428808 -1.119430 0.163597 -0.015624 -0.027061 0.166555 -0.042037 -0.072810 0.018480 0.208622 -0.165946 -0.087323 -0.078267 0.165590 14.550456 13.862584 0.011185 0.019370 14.641901 0.437324 15.146883 -0.005069 17 Zn 13.949998 -3.199287 5.541328 1.044402 66.032383 0.14472541E+04 0.43372738E+05 13.838533 12.864412 0.206614 1.952860 0.999650 42.974542 115.442057 0.476615 0.428811 -1.119427 0.163597 -0.015635 0.027067 0.166557 -0.042038 0.072810 -0.018522 0.208608 -0.165932 -0.087354 -0.078234 0.165588 14.550641 13.862691 0.011184 -0.019378 14.642085 -0.437306 15.147145 -0.005069 18 Zn 13.949998 6.398574 0.000000 1.044401 66.032639 0.14472611E+04 0.43373001E+05 13.838571 12.864445 0.206614 1.952859 0.999650 42.974614 115.442343 0.476614 0.428812 -1.119427 0.163598 0.031255 -0.000007 0.166557 0.084075 -0.000001 -0.000021 0.176569 -0.262065 -0.087355 -0.078236 0.165591 14.550682 13.862730 -0.022375 -0.000005 15.399642 0.000042 14.389675 -0.005069 19 H 10.469594 -2.270132 10.411224 0.130117 1.211920 0.90444880E+01 0.90585842E+02 1.805200 1.704545 -1.184406 2.328236 0.996221 3.415246 9.326260 0.507651 1.204660 -0.727448 -0.002610 -0.038782 -0.004436 0.039122 0.003464 -0.003393 0.003392 -0.022015 -0.024980 -0.011915 -0.004127 0.016042 1.840142 1.380958 0.041876 0.014702 2.375990 0.063427 1.763478 0.001117 20 H 7.133624 -0.424836 4.716127 0.128705 1.134066 0.83809720E+01 0.82337201E+02 1.718268 1.633054 -1.199956 2.317465 0.996405 3.384584 9.146808 0.522476 1.193268 -0.729349 0.019905 0.025146 0.025199 0.040786 0.008244 0.004763 0.008277 -0.006725 0.012799 -0.011079 -0.004055 0.015134 1.747134 1.824563 0.132325 0.245574 1.794761 0.329782 1.622078 0.000027 21 H 10.469594 0.855250 12.861871 0.130119 1.211871 0.90440102E+01 0.90579613E+02 1.805130 1.704484 -1.184386 2.328246 0.996221 3.415166 9.325884 0.507669 1.204637 -0.727453 -0.002610 0.015549 0.035805 0.039123 -0.004670 -0.001302 0.008479 -0.001454 0.036709 -0.011916 -0.004127 0.016044 1.840070 1.380915 -0.008205 -0.043614 1.861600 0.233499 2.277695 0.001116 22 H 7.133624 -4.999496 14.111347 0.128705 1.134056 0.83808866E+01 0.82336213E+02 1.718263 1.633050 -1.199950 2.317468 0.996405 3.384577 9.146803 0.522474 1.193275 -0.729348 0.019905 0.009250 -0.034377 0.040786 0.000003 -0.009521 -0.005453 -0.001834 0.027472 -0.011079 -0.004055 0.015134 1.747129 1.824559 0.146510 -0.237380 1.379646 -0.090116 2.037181 0.000027 23 H 10.469594 1.414882 8.929887 0.130116 1.211960 0.90448617E+01 0.90590668E+02 1.805252 1.704591 -1.184415 2.328231 0.996221 3.415299 9.326510 0.507639 1.204674 -0.727444 -0.002611 0.023233 -0.031368 0.039122 0.001206 0.004696 -0.011870 -0.007330 0.019072 -0.011915 -0.004126 0.016041 1.840197 1.380990 -0.033672 0.028916 1.971598 -0.296956 2.168004 0.001117 24 H 7.133624 5.424333 13.375509 0.128705 1.134054 0.83808597E+01 0.82335796E+02 1.718253 1.633042 -1.199952 2.317467 0.996405 3.384563 9.146725 0.522479 1.193266 -0.729350 0.019905 -0.034396 0.009178 0.040786 -0.008247 0.004758 -0.002824 -0.016171 -0.015538 -0.011079 -0.004055 0.015134 1.747119 1.824547 -0.278831 -0.008190 1.950830 -0.239662 1.465980 0.000027 25 H 1.487444 11.566332 5.690267 0.130118 1.211918 0.90444672E+01 0.90585584E+02 1.805197 1.704544 -1.184404 2.328237 0.996221 3.415242 9.326247 0.507651 1.204660 -0.727448 -0.002610 0.038782 0.004436 0.039122 -0.003464 0.003393 0.003392 -0.022015 -0.024980 -0.011915 -0.004127 0.016042 1.840140 1.380957 -0.041876 -0.014702 2.375987 0.063427 1.763476 0.001117 26 H 16.115774 9.721036 11.385364 0.128705 1.134066 0.83809713E+01 0.82337201E+02 1.718268 1.633055 -1.199955 2.317465 0.996405 3.384584 9.146812 0.522476 1.193269 -0.729349 0.019905 -0.025146 -0.025199 0.040786 -0.008244 -0.004763 0.008277 -0.006725 0.012799 -0.011079 -0.004055 0.015134 1.747135 1.824564 -0.132325 -0.245574 1.794762 0.329782 1.622079 0.000028 27 H 1.487444 8.440950 3.239620 0.130119 1.211875 0.90440407E+01 0.90579983E+02 1.805132 1.704486 -1.184392 2.328243 0.996221 3.415171 9.325897 0.507669 1.204635 -0.727454 -0.002610 -0.015549 -0.035805 0.039123 0.004670 0.001302 0.008479 -0.001454 0.036708 -0.011916 -0.004127 0.016044 1.840072 1.380916 0.008205 0.043614 1.861602 0.233499 2.277698 0.001117 28 H 16.115774 14.295696 1.990144 0.128705 1.134055 0.83808804E+01 0.82336142E+02 1.718263 1.633050 -1.199949 2.317469 0.996405 3.384576 9.146802 0.522474 1.193275 -0.729348 0.019905 -0.009250 0.034377 0.040786 -0.000003 0.009521 -0.005453 -0.001834 0.027472 -0.011079 -0.004055 0.015134 1.747129 1.824559 -0.146510 0.237380 1.379646 -0.090116 2.037181 0.000027 29 H 1.487444 7.881318 7.171604 0.130116 1.211964 0.90449047E+01 0.90591218E+02 1.805257 1.704595 -1.184421 2.328228 0.996221 3.415307 9.326542 0.507638 1.204675 -0.727444 -0.002610 -0.023233 0.031368 0.039122 -0.001207 -0.004696 -0.011870 -0.007330 0.019072 -0.011915 -0.004126 0.016041 1.840203 1.380993 0.033672 -0.028916 1.971604 -0.296957 2.168010 0.001117 30 H 16.115774 3.871867 2.725982 0.128705 1.134054 0.83808619E+01 0.82335817E+02 1.718253 1.633042 -1.199954 2.317466 0.996405 3.384563 9.146723 0.522479 1.193265 -0.729350 0.019905 0.034396 -0.009178 0.040786 0.008247 -0.004758 -0.002824 -0.016171 -0.015538 -0.011079 -0.004055 0.015134 1.747119 1.824547 0.278831 0.008190 1.950830 -0.239662 1.465980 0.000027 31 H 1.487444 2.270132 10.411224 0.130117 1.211944 0.90447229E+01 0.90588953E+02 1.805239 1.704580 -1.184403 2.328237 0.996221 3.415280 9.326449 0.507640 1.204677 -0.727444 -0.002611 0.038782 -0.004436 0.039122 -0.003464 -0.003393 -0.003393 -0.022013 -0.024978 -0.011915 -0.004126 0.016041 1.840184 1.380983 -0.041877 0.014702 2.376051 -0.063430 1.763517 0.001116 32 H 16.115774 0.424836 4.716127 0.128705 1.134055 0.83808678E+01 0.82335888E+02 1.718254 1.633042 -1.199954 2.317466 0.996405 3.384563 9.146723 0.522479 1.193265 -0.729350 0.019905 -0.025146 0.025199 0.040786 -0.008244 0.004763 -0.008277 -0.006726 0.012797 -0.011079 -0.004055 0.015134 1.747120 1.824547 -0.132323 0.245570 1.794746 -0.329777 1.622065 0.000027 33 H 1.487444 -0.855250 12.861871 0.130118 1.211917 0.90444642E+01 0.90585554E+02 1.805198 1.704544 -1.184405 2.328237 0.996221 3.415242 9.326250 0.507651 1.204661 -0.727448 -0.002610 -0.015549 0.035804 0.039122 0.004670 -0.001303 -0.008479 -0.001454 0.036702 -0.011915 -0.004127 0.016042 1.840140 1.380957 0.008206 -0.043616 1.861675 -0.233511 2.277789 0.001117 34 H 16.115774 4.999496 14.111347 0.128705 1.134065 0.83809648E+01 0.82337126E+02 1.718268 1.633054 -1.199955 2.317466 0.996405 3.384583 9.146810 0.522475 1.193270 -0.729349 0.019905 -0.009250 -0.034377 0.040786 -0.000003 -0.009520 0.005453 -0.001835 0.027470 -0.011079 -0.004055 0.015134 1.747135 1.824564 -0.146511 -0.237384 1.379650 0.090117 2.037191 0.000028 35 H 1.487444 -1.414882 8.929887 0.130118 1.211893 0.90442063E+01 0.90582050E+02 1.805150 1.704501 -1.184405 2.328235 0.996221 3.415194 9.325979 0.507667 1.204634 -0.727454 -0.002610 -0.023233 -0.031369 0.039123 -0.001207 0.004695 0.011873 -0.007331 0.019077 -0.011917 -0.004127 0.016044 1.840090 1.380926 0.033669 0.028913 1.971478 0.296932 2.167866 0.001117 36 H 16.115774 -5.424333 13.375509 0.128705 1.134055 0.83808820E+01 0.82336158E+02 1.718262 1.633050 -1.199949 2.317469 0.996405 3.384577 9.146803 0.522474 1.193275 -0.729348 0.019905 0.034396 0.009178 0.040786 0.008247 0.004758 0.002824 -0.016171 -0.015537 -0.011079 -0.004055 0.015134 1.747128 1.824558 0.278832 -0.008191 1.950839 0.239663 1.465987 0.000027 37 H 10.469594 7.026068 5.690267 0.130117 1.211944 0.90447177E+01 0.90588866E+02 1.805236 1.704578 -1.184405 2.328237 0.996221 3.415280 9.326440 0.507641 1.204675 -0.727444 -0.002610 -0.038782 0.004436 0.039122 0.003464 0.003393 -0.003393 -0.022013 -0.024978 -0.011915 -0.004126 0.016041 1.840181 1.380981 0.041877 -0.014702 2.376047 -0.063430 1.763515 0.001117 38 H 7.133624 8.871364 11.385364 0.128705 1.134054 0.83808648E+01 0.82335863E+02 1.718255 1.633043 -1.199953 2.317467 0.996405 3.384563 9.146728 0.522478 1.193267 -0.729350 0.019905 0.025146 -0.025199 0.040786 0.008244 -0.004763 -0.008277 -0.006726 0.012797 -0.011079 -0.004055 0.015134 1.747120 1.824548 0.132323 -0.245570 1.794747 -0.329778 1.622066 0.000027 39 H 10.469594 10.151450 3.239620 0.130118 1.211915 0.90444435E+01 0.90585284E+02 1.805195 1.704541 -1.184401 2.328239 0.996221 3.415239 9.326235 0.507652 1.204660 -0.727448 -0.002610 0.015549 -0.035804 0.039122 -0.004670 0.001303 -0.008479 -0.001454 0.036702 -0.011915 -0.004127 0.016042 1.840137 1.380955 -0.008206 0.043616 1.861671 -0.233511 2.277785 0.001116 40 H 7.133624 4.296704 1.990144 0.128705 1.134066 0.83809679E+01 0.82337151E+02 1.718267 1.633054 -1.199956 2.317465 0.996405 3.384583 9.146805 0.522476 1.193268 -0.729349 0.019905 0.009250 0.034377 0.040786 0.000003 0.009520 0.005453 -0.001835 0.027470 -0.011079 -0.004054 0.015134 1.747134 1.824563 0.146511 0.237384 1.379649 0.090117 2.037190 0.000027 41 H 10.469594 10.711082 7.171604 0.130117 1.211885 0.90441347E+01 0.90581170E+02 1.805144 1.704496 -1.184392 2.328242 0.996221 3.415182 9.325943 0.507667 1.204637 -0.727453 -0.002610 0.023234 0.031369 0.039123 0.001207 -0.004695 0.011872 -0.007332 0.019076 -0.011916 -0.004128 0.016044 1.840084 1.380922 -0.033669 -0.028913 1.971472 0.296930 2.167859 0.001116 42 H 7.133624 14.720533 2.725982 0.128705 1.134055 0.83808821E+01 0.82336162E+02 1.718262 1.633050 -1.199949 2.317469 0.996405 3.384577 9.146804 0.522474 1.193275 -0.729348 0.019905 -0.034396 -0.009178 0.040786 -0.008247 -0.004758 0.002824 -0.016171 -0.015537 -0.011079 -0.004055 0.015134 1.747128 1.824559 -0.278832 0.008191 1.950839 0.239663 1.465988 0.000027 43 H 3.702442 -1.819266 3.151062 0.133745 1.090393 0.79612039E+01 0.77078387E+02 1.663427 1.583581 -1.175943 2.334505 0.996819 3.296008 8.791580 0.535573 1.181227 -0.732497 -0.041700 0.000155 -0.000269 0.041701 -0.001153 0.001997 -0.003990 0.025452 -0.016242 -0.012324 -0.003392 0.015716 1.696041 2.163266 -0.051531 0.089251 1.541615 0.137154 1.383243 0.000210 44 H 3.702442 3.638533 0.000000 0.133745 1.090393 0.79612037E+01 0.77078384E+02 1.663427 1.583581 -1.175943 2.334505 0.996819 3.296008 8.791580 0.535573 1.181227 -0.732497 -0.041700 -0.000311 0.000000 0.041701 0.002306 0.000000 -0.000001 0.018543 -0.036971 -0.012324 -0.003392 0.015716 1.696042 2.163266 0.103059 -0.000001 1.304057 -0.000000 1.620801 0.000210 45 H 3.702442 7.476934 12.950429 0.133747 1.090329 0.79605985E+01 0.77070898E+02 1.663350 1.583512 -1.175902 2.334526 0.996820 3.295891 8.791115 0.535591 1.181214 -0.732500 -0.041701 0.000155 0.000269 0.041702 -0.001153 -0.001998 0.003990 0.025456 -0.016242 -0.012325 -0.003393 0.015718 1.695961 2.163153 -0.051526 -0.089245 1.541544 -0.137142 1.383186 0.000210 46 H 12.684592 -7.476934 12.950429 0.133744 1.090393 0.79612065E+01 0.77078416E+02 1.663427 1.583582 -1.175943 2.334505 0.996819 3.296009 8.791582 0.535573 1.181227 -0.732497 -0.041700 -0.000155 0.000269 0.041701 0.001153 -0.001997 -0.003990 0.025452 -0.016242 -0.012324 -0.003392 0.015716 1.696042 2.163266 0.051531 -0.089251 1.541616 0.137154 1.383243 0.000211 47 H 12.684592 14.953867 0.000000 0.133745 1.090393 0.79612023E+01 0.77078366E+02 1.663427 1.583581 -1.175942 2.334506 0.996819 3.296008 8.791579 0.535573 1.181227 -0.732497 -0.041700 0.000311 -0.000000 0.041701 -0.002306 -0.000000 -0.000001 0.018543 -0.036971 -0.012324 -0.003392 0.015716 1.696041 2.163265 -0.103059 0.000001 1.304057 -0.000000 1.620801 0.000210 48 H 12.684592 1.819266 3.151062 0.133747 1.090329 0.79606050E+01 0.77070978E+02 1.663351 1.583513 -1.175903 2.334525 0.996820 3.295892 8.791119 0.535590 1.181214 -0.732500 -0.041701 -0.000155 -0.000269 0.041702 0.001153 0.001998 0.003990 0.025456 -0.016242 -0.012325 -0.003393 0.015718 1.695962 2.163154 0.051526 0.089245 1.541545 -0.137142 1.383186 0.000210 49 C 10.568398 -1.069063 8.031424 0.577801 23.531243 0.24400711E+03 0.50032443E+04 7.586712 5.522486 -0.025986 2.051552 0.999492 21.962404 60.449681 0.637322 0.468703 -1.025357 0.002182 0.005827 -0.052730 0.053096 -0.046276 0.028401 -0.021871 0.116702 -0.177367 -0.070703 -0.040171 0.110874 9.491921 4.491022 0.770625 -1.070675 8.559612 2.759728 15.425128 0.000965 50 C 10.546841 -0.494558 9.451575 -0.006356 39.222144 0.41304810E+03 0.94972828E+04 9.939602 6.695257 0.066489 2.031598 0.999332 26.578991 73.274930 0.654549 0.406973 -1.080459 0.002364 0.012198 0.037419 0.039428 0.005265 0.001521 -0.011713 0.003269 -0.002197 -0.014182 0.002679 0.011503 13.153842 4.978369 -0.134335 -0.542844 13.308535 2.930290 21.174621 0.031441 51 C 10.514505 -1.350738 10.548087 -0.124399 34.791174 0.42220673E+03 0.99077074E+04 9.412308 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0.006478 54 C 6.684516 -1.039315 4.179947 -0.105855 34.813313 0.42876846E+03 0.10071574E+05 9.379819 7.001956 -0.108431 1.937584 0.999475 29.423833 85.271879 0.608113 0.428793 -1.053702 -0.010485 -0.013493 -0.006001 0.018111 0.036777 -0.004116 -0.024106 -0.030519 0.100238 -0.057692 0.005946 0.051747 11.292388 16.561195 -4.196086 0.670845 10.796945 2.473803 6.519023 0.000322 55 C 10.568398 -1.806252 13.011615 0.577798 23.531443 0.24400921E+03 0.50032990E+04 7.586769 5.522519 -0.025995 2.051549 0.999492 21.962462 60.449940 0.637318 0.468705 -1.025356 0.002182 -0.048579 0.021319 0.053096 0.047733 0.025876 0.024071 0.120504 -0.165934 -0.070702 -0.040169 0.110870 9.492005 4.491053 -1.312558 -0.132039 11.318843 -4.352777 12.666118 0.000964 56 C 10.546841 -0.863617 11.804003 -0.006340 39.222127 0.41304761E+03 0.94972730E+04 9.939614 6.695262 0.066491 2.031601 0.999332 26.578974 73.275001 0.654547 0.406974 -1.080458 0.002363 0.026306 -0.029274 0.039428 -0.001315 -0.005321 0.005625 -0.007282 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12.296563 -5.346245 14.129058 -0.526147 31.184361 0.43355544E+03 0.98538285E+04 7.779938 6.322900 0.621088 2.273772 0.998395 26.078563 66.151358 0.779339 0.345795 -1.152376 0.017988 -0.006271 -0.002705 0.019241 -0.011046 0.009538 -0.035066 0.082513 -0.010765 -0.061107 0.011744 0.049363 9.213521 14.352442 -3.858470 -1.718945 7.696314 1.314037 5.591808 0.022887 183 O 0.379047 -5.997908 12.588146 -0.534983 31.457004 0.42571682E+03 0.96326245E+04 7.806328 6.265327 0.650001 2.281093 0.998369 26.095622 66.069284 0.782860 0.345778 -1.152272 -0.009895 -0.023109 0.005942 0.025831 0.031727 0.039133 -0.014818 -0.044329 0.060238 -0.068327 0.027106 0.041221 9.210539 12.491498 4.990973 0.356046 9.810005 1.251282 5.330113 0.002669 184 O 10.942055 9.028469 8.958870 -0.544358 29.427131 0.42022882E+03 0.94779332E+04 7.443494 6.187830 0.633609 2.262505 0.998763 26.465224 66.903846 0.794797 0.341682 -1.155677 -0.020832 -0.001142 -0.021964 0.030293 -0.000045 0.023522 0.047686 0.014493 0.090179 -0.053904 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0.017987 -0.005479 0.004080 0.019240 0.002740 0.014334 0.033063 0.085978 -0.000381 -0.061104 0.011739 0.049365 9.213340 14.352145 -3.417781 2.481988 7.255777 -1.568247 6.032098 0.022886 188 O 9.361197 7.902700 11.488414 -0.534983 31.456817 0.42571435E+03 0.96325535E+04 7.806290 6.265303 0.649999 2.281092 0.998369 26.095597 66.069140 0.782863 0.345778 -1.152273 -0.009895 -0.006408 0.022983 0.025830 0.049754 -0.007910 0.010852 -0.037463 0.080834 -0.068326 0.027106 0.041221 9.210480 12.491385 2.803810 -4.144250 7.533698 -2.565479 7.606355 0.002669 189 O 10.942055 6.319557 3.339449 -0.544361 29.428339 0.42024889E+03 0.94785128E+04 7.443756 6.188026 0.633539 2.262479 0.998763 26.465500 66.905313 0.794774 0.341687 -1.155671 -0.020832 0.019596 0.009991 0.030295 -0.020350 -0.011798 -0.001174 -0.066049 -0.151463 -0.053900 -0.010173 0.064073 8.623772 5.272915 -2.260354 -0.591255 12.484823 3.077799 8.113579 0.039502 190 O 10.331269 7.884107 1.998195 -0.426383 24.321379 0.35319691E+03 0.76507963E+04 6.576951 5.762961 0.834718 2.347128 0.999181 25.153160 62.942023 0.801882 0.352619 -1.143106 0.015354 -0.007334 0.007201 0.018476 0.010901 -0.014005 -0.000748 0.047145 0.056248 -0.035449 0.003853 0.031596 7.128018 4.529084 -0.509252 0.806672 6.059836 0.387347 10.795134 0.175639 191 O 5.202461 3.722198 3.548769 -0.580651 31.348751 0.47530735E+03 0.11071761E+05 7.776308 6.657203 0.552023 2.220774 0.998927 27.396745 70.726045 0.752010 0.349655 -1.147333 -0.021045 -0.006907 -0.043333 0.048666 0.003248 0.038130 -0.014463 -0.099673 0.000457 -0.071284 0.017033 0.054251 8.425346 6.626718 0.046590 0.670445 5.504427 -1.682834 13.144893 0.008722 192 O 3.314413 3.683154 2.434545 -0.526148 31.183840 0.43354792E+03 0.98536059E+04 7.779815 6.322820 0.621063 2.273762 0.998394 26.078520 66.150882 0.779350 0.345793 -1.152380 0.017989 -0.000795 -0.006783 0.019242 -0.013781 -0.004798 0.002006 0.025239 -0.182588 -0.061108 0.011745 0.049363 9.213349 14.352132 -0.440565 -4.200901 4.979877 0.254249 8.308036 0.022887 193 O 9.361197 4.691792 1.099732 -0.534983 31.456987 0.42571654E+03 0.96326168E+04 7.806327 6.265326 0.650012 2.281097 0.998369 26.095609 66.069250 0.782860 0.345779 -1.152272 -0.009895 -0.016701 -0.017041 0.025831 -0.018027 0.047044 0.003963 -0.063130 0.003838 -0.068328 0.027106 0.041223 9.210538 12.491477 2.187147 4.500339 5.366449 1.314219 9.773689 0.002669 194 O 10.942055 12.540574 3.803172 -0.544359 29.427924 0.42024206E+03 0.94783169E+04 7.443677 6.187968 0.633576 2.262494 0.998763 26.465334 66.904671 0.794779 0.341687 -1.155672 -0.020832 -0.018453 0.011969 0.030295 0.020393 -0.011728 -0.046500 0.016531 0.096330 -0.053897 -0.010181 0.064078 8.623674 5.272869 1.642201 -1.661877 11.871688 -3.431664 8.726465 0.039502 195 O 10.331269 12.919859 5.828740 -0.426380 24.320908 0.35318821E+03 0.76505585E+04 6.576863 5.762886 0.834736 2.347136 0.999181 25.152912 62.941148 0.801889 0.352618 -1.143106 0.015355 -0.002571 -0.009950 0.018476 0.006683 0.016443 0.022750 0.009013 -0.058111 -0.035436 0.003844 0.031593 7.127920 4.529031 -0.443970 -0.844347 9.946611 1.856760 6.908117 0.175640 196 O 5.202461 13.657977 1.449134 -0.580656 31.350312 0.47533592E+03 0.11072614E+05 7.776637 6.657459 0.551941 2.220744 0.998927 27.397178 70.728206 0.751985 0.349661 -1.147326 -0.021043 0.040987 0.015682 0.048669 -0.034647 -0.016253 -0.014239 -0.049918 0.149663 -0.071278 0.017028 0.054250 8.425724 6.626990 -0.603907 -0.294860 9.777834 4.150080 8.872350 0.008722 197 O 3.314413 14.642445 1.972433 -0.526147 31.184341 0.43355509E+03 0.98538185E+04 7.779936 6.322898 0.621091 2.273773 0.998395 26.078552 66.151324 0.779339 0.345796 -1.152376 0.017988 0.006271 0.002705 0.019241 0.011046 -0.009537 -0.035065 0.082512 -0.010766 -0.061106 0.011743 0.049363 9.213518 14.352437 3.858469 1.718945 7.696311 1.314036 5.591806 0.022886 198 O 9.361197 15.294108 3.513345 -0.534983 31.457009 0.42571693E+03 0.96326276E+04 7.806330 6.265327 0.650003 2.281094 0.998369 26.095623 66.069290 0.782860 0.345778 -1.152272 -0.009895 0.023109 -0.005942 0.025831 -0.031727 -0.039133 -0.014818 -0.044329 0.060238 -0.068327 0.027106 0.041221 9.210540 12.491501 -4.990973 -0.356046 9.810006 1.251282 5.330113 0.002669 199 O 11.892367 -3.156990 5.468066 -0.810384 48.811458 0.10692263E+04 0.30361685E+05 10.424819 9.943596 0.166051 1.992796 0.998805 34.923790 98.049229 0.622016 0.346776 -1.155041 -0.078130 -0.035650 0.061744 0.105771 0.033367 -0.057792 -0.051423 0.047759 0.070981 -0.065401 -0.037154 0.102555 11.079460 11.192565 0.201034 -0.348226 12.490562 2.542082 9.555253 0.323950 200 O 11.892367 6.313979 0.000000 -0.810383 48.811439 0.10692260E+04 0.30361687E+05 10.424842 9.943616 0.166039 1.992792 0.998805 34.923714 98.049156 0.622013 0.346777 -1.155039 -0.078130 0.071298 -0.000001 0.105772 -0.066740 -0.000001 -0.000002 -0.041312 -0.196222 -0.065407 -0.037159 0.102567 11.079486 11.192592 -0.402092 -0.000017 8.087589 0.000015 13.958276 0.323947 201 O 11.892367 6.139210 10.633425 -0.810382 48.811796 0.10692361E+04 0.30362042E+05 10.424882 9.943654 0.166032 1.992790 0.998805 34.923902 98.049768 0.622012 0.346777 -1.155040 -0.078130 -0.035648 -0.061743 0.105770 0.033366 0.057791 0.051417 0.047765 0.070975 -0.065398 -0.037153 0.102551 11.079522 11.192620 0.201042 0.348206 12.490645 -2.542082 9.555302 0.323949 202 O 2.910217 -6.139210 10.633425 -0.810380 48.811247 0.10692208E+04 0.30361511E+05 10.424836 9.943611 0.166031 1.992791 0.998805 34.923582 98.048828 0.622011 0.346778 -1.155038 -0.078131 0.035651 -0.061747 0.105774 -0.033372 0.057806 -0.051435 0.047763 0.071017 -0.065414 -0.037165 0.102579 11.079478 11.192583 -0.201035 0.348227 12.490584 2.542088 9.555268 0.323954 203 O 2.910217 12.278421 0.000000 -0.810379 48.811165 0.10692187E+04 0.30361446E+05 10.424844 9.943619 0.166020 1.992788 0.998805 34.923497 98.048667 0.622009 0.346780 -1.155036 -0.078131 -0.071301 0.000001 0.105774 0.066753 0.000001 -0.000002 -0.041332 -0.196258 -0.065419 -0.037169 0.102589 11.079488 11.192592 0.402092 0.000017 8.087592 0.000015 13.958280 0.323954 204 O 2.910217 3.156990 5.468066 -0.810376 48.811583 0.10692301E+04 0.30361827E+05 10.424850 9.943626 0.166039 1.992793 0.998805 34.923814 98.049430 0.622013 0.346776 -1.155040 -0.078130 0.035647 0.061743 0.105769 -0.033366 -0.057793 0.051418 0.047766 0.070980 -0.065399 -0.037155 0.102554 11.079487 11.192585 -0.201041 -0.348204 12.490603 -2.542071 9.555272 0.323959 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.985017 The total net atomic charge of the unit cell is -0.000003 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= 562360 The rms potential error without charges in kcal/mol is= 7.79626 The rms potential error with partial charges in kcal/mol is= 0.69013 The RRMSE value at monopole order= 0.08852 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.69104 The RRMSE value at monopole order with cloud penetration is= 0.08864 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30728 The RRMSE value at dipole order= 0.03941 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29560 The RRMSE value at dipole order with cloud penetration= 0.03792 ****************************************************** 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.