96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.927400 0.000000 0.000000 }, { 0.000000 14.685000 0.000000 }, { 0.000000 0.000000 14.685000 }] Zn 2.329337 12.749664 14.521262 1.120300 Zn 3.981710 -0.022909 9.267557 1.087698 Zn 2.329337 1.935336 0.163738 1.120304 Zn 3.981710 0.022909 5.417443 1.087699 Zn 6.793037 0.163738 12.749664 1.120301 Zn 8.445410 5.417443 -0.022909 1.087699 Zn 6.793037 14.521262 1.935336 1.120301 Zn 8.445410 9.267557 0.022909 1.087699 Zn 2.329337 5.407164 7.506238 1.120299 Zn 3.981710 7.319591 12.759943 1.087700 Zn 2.329337 9.277836 7.178762 1.120301 Zn 3.981710 7.365409 1.925057 1.087699 Zn 6.793037 7.506238 9.277836 1.120299 Zn 8.445410 12.759943 7.365409 1.087699 Zn 6.793037 7.178762 5.407164 1.120297 Zn 8.445410 1.925057 7.319591 1.087698 P 2.721072 9.490915 0.000000 1.452439 P 3.598635 0.196779 12.526305 1.547439 P 2.721072 5.194085 0.000000 1.452447 P 3.598635 14.488221 2.158695 1.547446 P 7.184772 0.000000 9.490915 1.452441 P 8.062335 2.158695 0.196779 1.547443 P 7.184772 0.000000 5.194085 1.452436 P 8.062335 12.526305 14.488221 1.547447 P 2.721072 2.148416 7.342500 1.452447 P 3.598635 7.539279 9.501195 1.547438 P 2.721072 12.536585 7.342500 1.452445 P 3.598635 7.145721 5.183805 1.547446 P 7.184772 7.342500 12.536585 1.452444 P 8.062335 9.501195 7.145721 1.547446 P 7.184772 7.342500 2.148416 1.452441 P 8.062335 5.183805 7.539279 1.547438 O 3.543285 13.543976 13.269366 -0.663480 O 4.974347 0.790053 12.640848 -0.717852 O 2.559486 1.132214 13.131327 -0.671191 O 3.248681 14.632134 11.076896 -0.622540 O 3.167442 11.013750 14.563115 -0.586528 O 1.374820 9.413085 0.759215 -0.636931 O 2.803204 8.818343 13.460271 -0.721344 O 3.749508 9.001905 1.171863 -0.588004 O 3.543285 1.141025 1.415634 -0.663486 O 4.974347 13.894947 2.044152 -0.717855 O 2.559486 13.552787 1.553673 -0.671194 O 3.248681 0.052866 3.608105 -0.622545 O 3.167442 3.671250 0.121886 -0.586540 O 1.374820 5.271915 13.925786 -0.636934 O 2.803204 5.866658 1.224729 -0.721344 O 3.749508 5.683095 13.513137 -0.588009 O 8.006985 1.415634 13.543976 -0.663480 O 0.510647 2.044152 0.790053 -0.717853 O 7.023186 1.553673 1.132214 -0.671192 O 7.712381 3.608105 14.632134 -0.622542 O 7.631142 0.121886 11.013750 -0.586531 O 5.838520 13.925786 9.413085 -0.636932 O 7.266904 1.224729 8.818343 -0.721345 O 8.213208 13.513137 9.001905 -0.588005 O 8.006985 13.269366 1.141025 -0.663487 O 0.510647 12.640848 13.894947 -0.717856 O 7.023186 13.131327 13.552787 -0.671193 O 7.712381 11.076896 0.052866 -0.622545 O 7.631142 14.563115 3.671250 -0.586527 O 5.838520 0.759215 5.271915 -0.636928 O 7.266904 13.460271 5.866658 -0.721343 O 8.213208 1.171863 5.683095 -0.588002 O 3.543285 6.201476 8.758134 -0.663473 O 4.974347 8.132553 9.386652 -0.717847 O 2.559486 8.474714 8.896173 -0.671195 O 3.248681 7.289634 10.950605 -0.622543 O 3.167442 3.671250 7.464386 -0.586538 O 1.374820 2.070585 6.583286 -0.636936 O 2.803204 1.475843 8.567229 -0.721345 O 3.749508 1.659405 6.170637 -0.588010 O 3.543285 8.483524 5.926866 -0.663483 O 4.974347 6.552447 5.298348 -0.717850 O 2.559486 6.210287 5.788827 -0.671197 O 3.248681 7.395366 3.734396 -0.622545 O 3.167442 11.013750 7.220615 -0.586536 O 1.374820 12.614415 8.101715 -0.636934 O 2.803204 13.209158 6.117771 -0.721344 O 3.749508 13.025595 8.514363 -0.588008 O 8.006985 8.758134 8.483524 -0.663480 O 0.510647 9.386652 6.552447 -0.717850 O 7.023186 8.896173 6.210287 -0.671195 O 7.712381 10.950605 7.395366 -0.622547 O 7.631142 7.464386 11.013750 -0.586533 O 5.838520 6.583286 12.614415 -0.636933 O 7.266904 8.567229 13.209158 -0.721344 O 8.213208 6.170637 13.025595 -0.588009 O 8.006985 5.926866 6.201476 -0.663473 O 0.510647 5.298348 8.132553 -0.717847 O 7.023186 5.788827 8.474714 -0.671194 O 7.712381 3.734396 7.289634 -0.622540 O 7.631142 7.220615 3.671250 -0.586530 O 5.838520 8.101715 2.070585 -0.636932 O 7.266904 6.117771 1.475843 -0.721343 O 8.213208 8.514363 1.659405 -0.588005 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 2.329337 12.749664 14.521262 1.120300 73.959984 0.14461171E+04 0.43192251E+05 14.589922 12.638105 0.152857 1.955526 0.999192 41.582990 110.360022 0.495122 0.414182 -1.132788 0.012302 -0.019500 -0.010488 0.025330 -0.036237 -0.008638 0.002182 0.099448 0.154334 -0.087253 0.031787 0.055466 16.114245 17.070019 2.013623 0.202785 18.300861 0.143780 12.971856 0.125551 2 Zn 3.981710 -0.022909 9.267557 1.087698 73.600609 0.14574036E+04 0.43628638E+05 14.567116 12.699716 0.217494 1.966260 0.999462 42.171792 112.172823 0.493032 0.414992 -1.131857 -0.025834 -0.006259 0.052494 0.058841 -0.007055 -0.035713 -0.020512 -0.080155 -0.301032 -0.113195 0.020624 0.092571 16.018461 15.674704 -2.230012 1.712882 13.901193 0.847482 18.479488 0.097219 3 Zn 2.329337 1.935336 0.163738 1.120304 73.960337 0.14461254E+04 0.43192579E+05 14.589990 12.638161 0.152830 1.955517 0.999192 41.583077 110.360502 0.495119 0.414184 -1.132787 0.012306 0.019503 0.010489 0.025334 0.036239 0.008637 0.002181 0.099451 0.154323 -0.087253 0.031790 0.055463 16.114322 17.070099 -2.013634 -0.202780 18.300954 0.143774 12.971913 0.125553 4 Zn 3.981710 0.022909 5.417443 1.087699 73.601031 0.14574135E+04 0.43629023E+05 14.567188 12.699775 0.217473 1.966253 0.999462 42.171893 112.173324 0.493029 0.414993 -1.131856 -0.025834 0.006260 -0.052495 0.058841 0.007054 0.035713 -0.020513 -0.080153 -0.301033 -0.113195 0.020625 0.092570 16.018545 15.674781 2.230028 -1.712891 13.901257 0.847477 18.479597 0.097223 5 Zn 6.793037 0.163738 12.749664 1.120301 73.959822 0.14461129E+04 0.43192090E+05 14.589896 12.638082 0.152865 1.955529 0.999192 41.582941 110.359813 0.495123 0.414182 -1.132789 0.012303 0.010488 -0.019501 0.025331 0.008637 -0.036237 -0.002181 -0.027442 -0.226342 -0.087253 0.031788 0.055465 16.114218 17.069987 -0.202783 2.013617 12.971834 -0.143780 18.300832 0.125554 6 Zn 8.445410 5.417443 -0.022909 1.087699 73.600653 0.14574048E+04 0.43628691E+05 14.567132 12.699731 0.217485 1.966257 0.999462 42.171790 112.172894 0.493031 0.414992 -1.131856 -0.025833 -0.052492 -0.006259 0.058838 0.035714 -0.007055 0.020514 0.110438 0.270753 -0.113196 0.020624 0.092572 16.018479 15.674721 -1.712879 -2.230007 18.479517 -0.847488 13.901199 0.097221 7 Zn 6.793037 14.521262 1.935336 1.120301 73.960344 0.14461263E+04 0.43192613E+05 14.589994 12.638167 0.152830 1.955517 0.999192 41.583082 110.360536 0.495119 0.414184 -1.132787 0.012303 -0.010490 0.019502 0.025332 -0.008637 0.036238 -0.002181 -0.027441 -0.226340 -0.087253 0.031788 0.055465 16.114324 17.070108 0.202778 -2.013642 12.971922 -0.143774 18.300943 0.125551 8 Zn 8.445410 9.267557 0.022909 1.087699 73.600667 0.14574044E+04 0.43628670E+05 14.567125 12.699719 0.217490 1.966259 0.999462 42.171804 112.172879 0.493032 0.414992 -1.131857 -0.025834 0.052497 0.006258 0.058843 -0.035713 0.007055 0.020511 0.110439 0.270745 -0.113194 0.020625 0.092569 16.018474 15.674713 1.712885 2.230025 18.479502 -0.847471 13.901207 0.097223 9 Zn 2.329337 5.407164 7.506238 1.120299 73.959938 0.14461162E+04 0.43192217E+05 14.589916 12.638101 0.152859 1.955527 0.999192 41.582979 110.359977 0.495122 0.414182 -1.132789 0.012304 -0.019502 0.010487 0.025332 -0.036238 0.008637 -0.002181 0.099450 0.154332 -0.087253 0.031788 0.055465 16.114238 17.069998 2.013619 -0.202790 18.300863 -0.143786 12.971852 0.125550 10 Zn 3.981710 7.319591 12.759943 1.087700 73.600609 0.14574034E+04 0.43628637E+05 14.567124 12.699723 0.217486 1.966258 0.999462 42.171776 112.172825 0.493031 0.414992 -1.131856 -0.025832 -0.006260 -0.052493 0.058838 -0.007055 0.035714 0.020514 -0.080156 -0.301032 -0.113196 0.020624 0.092571 16.018471 15.674714 -2.230009 -1.712878 13.901192 -0.847485 18.479507 0.097215 11 Zn 2.329337 9.277836 7.178762 1.120301 73.960523 0.14461303E+04 0.43192766E+05 14.590022 12.638189 0.152823 1.955514 0.999192 41.583131 110.360750 0.495118 0.414184 -1.132787 0.012304 0.019501 -0.010491 0.025333 0.036240 -0.008637 -0.002180 0.099451 0.154329 -0.087254 0.031790 0.055464 16.114357 17.070128 -2.013637 0.202787 18.300999 -0.143779 12.971943 0.125546 12 Zn 3.981710 7.365409 1.925057 1.087699 73.600761 0.14574068E+04 0.43628767E+05 14.567149 12.699741 0.217477 1.966255 0.999462 42.171809 112.172987 0.493030 0.414992 -1.131856 -0.025835 0.006258 0.052497 0.058843 0.007053 -0.035712 0.020510 -0.080150 -0.301032 -0.113194 0.020626 0.092568 16.018501 15.674736 2.230027 1.712890 13.901231 -0.847474 18.479536 0.097217 13 Zn 6.793037 7.506238 9.277836 1.120299 73.960332 0.14461258E+04 0.43192596E+05 14.589992 12.638164 0.152834 1.955518 0.999192 41.583078 110.360517 0.495119 0.414184 -1.132787 0.012305 0.010490 0.019502 0.025334 0.008637 0.036239 0.002180 -0.027438 -0.226341 -0.087254 0.031790 0.055464 16.114323 17.070089 -0.202788 -2.013631 12.971918 0.143781 18.300963 0.125553 14 Zn 8.445410 12.759943 7.365409 1.087699 73.600883 0.14574103E+04 0.43628906E+05 14.567173 12.699765 0.217467 1.966251 0.999462 42.171837 112.173150 0.493029 0.414993 -1.131856 -0.025834 -0.052494 0.006259 0.058841 0.035713 0.007053 -0.020512 0.110439 0.270744 -0.113194 0.020625 0.092569 16.018525 15.674765 -1.712890 2.230024 18.479573 0.847476 13.901236 0.097215 15 Zn 6.793037 7.178762 5.407164 1.120297 73.960175 0.14461225E+04 0.43192461E+05 14.589957 12.638138 0.152848 1.955523 0.999192 41.583047 110.360301 0.495120 0.414183 -1.132788 0.012301 -0.010488 -0.019502 0.025331 -0.008637 -0.036238 0.002181 -0.027445 -0.226344 -0.087254 0.031787 0.055467 16.114282 17.070054 0.202786 2.013635 12.971890 0.143782 18.300901 0.125551 16 Zn 8.445410 1.925057 7.319591 1.087698 73.600381 0.14573976E+04 0.43628412E+05 14.567083 12.699686 0.217502 1.966263 0.999462 42.171724 112.172550 0.493033 0.414991 -1.131857 -0.025833 0.052495 -0.006258 0.058841 -0.035713 -0.007055 -0.020511 0.110439 0.270750 -0.113195 0.020625 0.092571 16.018427 15.674670 1.712875 -2.230009 18.479442 0.847483 13.901169 0.097218 17 P 2.721072 9.490915 0.000000 1.452439 68.010532 0.11473959E+04 0.33753272E+05 13.112142 10.520279 0.610408 1.977448 0.999071 46.149995 139.724258 0.575614 0.361720 -1.122874 0.025459 0.042300 0.001861 0.049406 0.054797 0.014374 -0.012888 0.086000 0.208322 -0.106198 0.033544 0.072654 14.673295 13.917358 -1.041289 -0.733944 16.687880 0.969223 13.414646 -0.020165 18 P 3.598635 0.196779 12.526305 1.547439 63.803453 0.10277152E+04 0.29500961E+05 12.721514 10.049384 0.529969 1.972623 0.999642 44.212994 133.550441 0.579036 0.368500 -1.114278 -0.016258 0.014742 -0.024105 0.032599 -0.010376 0.054885 -0.000448 -0.066402 -0.208842 -0.099553 0.029187 0.070366 14.381438 14.422530 0.053415 -1.657233 11.535554 0.199615 17.186230 -0.020792 19 P 2.721072 5.194085 0.000000 1.452447 68.011570 0.11474170E+04 0.33754055E+05 13.112263 10.520374 0.610438 1.977450 0.999070 46.150546 139.726359 0.575611 0.361720 -1.122874 0.025459 -0.042301 -0.001860 0.049407 -0.054795 -0.014377 -0.012890 0.086002 0.208312 -0.106196 0.033544 0.072653 14.673428 13.917481 1.041306 0.733949 16.688054 0.969232 13.414749 -0.020162 20 P 3.598635 14.488221 2.158695 1.547446 63.804284 0.10277312E+04 0.29501540E+05 12.721613 10.049459 0.530000 1.972626 0.999642 44.213434 133.552088 0.579034 0.368500 -1.114278 -0.016257 -0.014740 0.024106 0.032598 0.010377 -0.054884 -0.000447 -0.066399 -0.208847 -0.099553 0.029187 0.070366 14.381550 14.422644 -0.053414 1.657256 11.535634 0.199614 17.186373 -0.020789 21 P 7.184772 0.000000 9.490915 1.452441 68.010923 0.11474041E+04 0.33753574E+05 13.112188 10.520315 0.610419 1.977449 0.999071 46.150210 139.725074 0.575613 0.361720 -1.122874 0.025460 -0.001862 0.042298 0.049405 -0.014375 0.054797 0.012890 -0.061158 -0.233158 -0.106198 0.033545 0.072653 14.673344 13.917403 0.733949 -1.041291 13.414681 -0.969223 16.687947 -0.020170 22 P 8.062335 2.158695 0.196779 1.547443 63.802985 0.10277055E+04 0.29500608E+05 12.721453 10.049334 0.529966 1.972626 0.999642 44.212728 133.549408 0.579037 0.368500 -1.114279 -0.016258 0.024105 0.014742 0.032599 -0.054885 -0.010375 0.000449 0.071221 0.204023 -0.099554 0.029188 0.070366 14.381372 14.422466 1.657223 0.053415 17.186144 -0.199613 11.535505 -0.020790 23 P 7.184772 0.000000 5.194085 1.452436 68.011199 0.11474101E+04 0.33753796E+05 13.112218 10.520340 0.610418 1.977447 0.999071 46.150335 139.725526 0.575612 0.361720 -1.122874 0.025458 0.001859 -0.042302 0.049407 0.014376 -0.054796 0.012889 -0.061159 -0.233164 -0.106198 0.033544 0.072654 14.673378 13.917439 -0.733944 1.041306 13.414714 -0.969232 16.687979 -0.020170 24 P 8.062335 12.526305 14.488221 1.547447 63.803804 0.10277216E+04 0.29501193E+05 12.721553 10.049412 0.529990 1.972627 0.999642 44.213188 133.551153 0.579035 0.368500 -1.114279 -0.016257 -0.024105 -0.014740 0.032598 0.054884 0.010377 0.000447 0.071222 0.204022 -0.099553 0.029187 0.070366 14.381482 14.422575 -1.657241 -0.053415 17.186288 -0.199614 11.535583 -0.020784 25 P 2.721072 2.148416 7.342500 1.452447 68.010875 0.11474025E+04 0.33753516E+05 13.112181 10.520308 0.610433 1.977452 0.999071 46.150181 139.724959 0.575613 0.361720 -1.122874 0.025460 0.042302 -0.001861 0.049407 0.054796 -0.014375 0.012889 0.086001 0.208318 -0.106197 0.033544 0.072654 14.673338 13.917397 -1.041288 0.733947 16.687946 -0.969218 13.414670 -0.020162 26 P 3.598635 7.539279 9.501195 1.547438 63.803147 0.10277089E+04 0.29500733E+05 12.721474 10.049351 0.529964 1.972624 0.999642 44.212806 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0.103483 -0.008433 0.023569 0.006045 0.024715 0.020594 -0.025973 -0.005594 0.031567 9.159788 9.004691 3.045915 -3.008003 8.801104 -3.298020 9.673570 0.224436 76 O 3.248681 7.395366 3.734396 -0.622545 36.417000 0.52133306E+03 0.12330932E+05 8.578408 6.908961 0.570970 2.250836 0.998322 26.816518 67.999649 0.754196 0.343353 -1.161612 -0.071211 0.028387 -0.046170 0.089490 0.012377 -0.000478 0.000740 -0.049593 -0.096470 -0.032181 -0.011616 0.043797 9.899803 6.053129 -0.054640 0.128487 5.369780 -0.940120 18.276500 0.256303 77 O 3.167442 11.013750 7.220615 -0.586536 35.451167 0.52426258E+03 0.12405313E+05 8.429012 6.924322 0.642874 2.272897 0.998585 26.756426 67.641999 0.754763 0.342955 -1.163101 0.087044 -0.026282 -0.001328 0.090935 -0.008476 -0.009930 0.002521 0.011158 0.075987 -0.022955 -0.005667 0.028621 9.634716 6.133554 -0.108704 -0.028387 17.448207 0.849106 5.322388 0.319559 78 O 1.374820 12.614415 8.101715 -0.636934 37.169307 0.59893623E+03 0.14724948E+05 8.789399 7.508553 0.358811 2.151873 0.998309 28.419934 74.432452 0.705781 0.352991 -1.149025 -0.035204 0.000834 0.134009 0.138558 0.005270 -0.015481 0.011816 0.019316 0.091930 -0.030521 -0.007232 0.037754 9.674178 15.986276 -0.662129 -1.858891 6.431522 0.423892 6.604737 0.229646 79 O 2.803204 13.209158 6.117771 -0.721344 35.709373 0.57200464E+03 0.13950772E+05 8.521594 7.359195 0.225884 2.106259 0.998273 28.743930 75.843033 0.707319 0.355052 -1.143343 -0.038120 -0.006344 -0.136518 0.141882 -0.023152 0.015278 0.024773 -0.004696 -0.024917 -0.042562 0.012239 0.030323 9.228619 6.803372 1.915315 -1.830301 9.659306 -4.324952 11.223178 0.054342 80 O 3.749508 13.025595 8.514363 -0.588008 35.144079 0.55673152E+03 0.13419064E+05 8.420046 7.194594 0.345345 2.165168 0.997817 27.421513 70.756502 0.728839 0.348657 -1.154340 0.061073 -0.084004 0.074240 0.127664 -0.006314 -0.007047 0.018471 0.085438 -0.024806 -0.047400 -0.001237 0.048637 9.283500 9.381890 2.874567 3.446055 9.353958 3.453677 9.114652 0.318119 81 O 8.006985 8.758134 8.483524 -0.663480 36.301005 0.60132010E+03 0.14806780E+05 8.635547 7.525631 0.293204 2.136705 0.996965 28.403445 74.588027 0.704271 0.353192 -1.148198 0.046384 0.011816 0.089984 0.101923 -0.017289 0.004232 0.021842 -0.033432 -0.001248 -0.030354 -0.004379 0.034733 9.401991 7.519613 2.095306 -2.106824 9.531262 -4.282639 11.155098 0.249993 82 O 0.510647 9.386652 6.552447 -0.717850 36.792375 0.59950991E+03 0.14760046E+05 8.672522 7.482046 0.368088 2.149318 0.997714 28.979617 76.246620 0.710459 0.350167 -1.149972 0.035598 -0.014897 -0.086459 0.094680 0.001330 -0.000261 -0.001207 -0.016792 0.105460 -0.026078 -0.009110 0.035188 9.444363 15.811053 -0.504913 -1.066386 6.306360 0.196210 6.215675 0.161898 83 O 7.023186 8.896173 6.210287 -0.671195 35.223175 0.57350767E+03 0.13947830E+05 8.413971 7.309766 0.409016 2.174503 0.997840 28.231618 73.542280 0.720841 0.349381 -1.151969 -0.068527 0.049504 -0.059685 0.103484 -0.023567 -0.008436 -0.006047 0.002063 -0.047357 -0.025975 -0.005589 0.031564 9.159795 9.004701 3.008007 3.045919 9.673576 3.298022 8.801107 0.224440 84 O 7.712381 10.950605 7.395366 -0.622547 36.416992 0.52133300E+03 0.12330932E+05 8.578417 6.908968 0.570966 2.250835 0.998322 26.816485 67.999605 0.754194 0.343354 -1.161611 -0.071212 0.046170 0.028387 0.089491 0.000478 0.012375 -0.000742 0.023440 0.122631 -0.032183 -0.011615 0.043798 9.899813 6.053135 -0.128485 -0.054640 18.276519 0.940121 5.369784 0.256295 85 O 7.631142 7.464386 11.013750 -0.586533 35.451165 0.52426252E+03 0.12405310E+05 8.429007 6.924318 0.642871 2.272896 0.998585 26.756440 67.642018 0.754763 0.342954 -1.163101 0.087044 0.001328 -0.026282 0.090935 0.009930 -0.008474 -0.002520 -0.032404 -0.054725 -0.022951 -0.005665 0.028616 9.634710 6.133550 0.028388 -0.108705 5.322386 -0.849107 17.448194 0.319568 86 O 5.838520 6.583286 12.614415 -0.636933 37.169396 0.59893762E+03 0.14724990E+05 8.789406 7.508558 0.358800 2.151869 0.998309 28.419982 74.432585 0.705781 0.352990 -1.149025 -0.035205 -0.134009 0.000832 0.138559 0.015484 0.005271 -0.011815 -0.036305 -0.074941 -0.030523 -0.007232 0.037754 9.674187 15.986296 1.858895 -0.662129 6.604741 -0.423892 6.431526 0.229647 87 O 7.266904 8.567229 13.209158 -0.721344 35.709466 0.57200649E+03 0.13950830E+05 8.521612 7.359210 0.225874 2.106256 0.998273 28.743967 75.843189 0.707317 0.355053 -1.143342 -0.038120 0.136518 -0.006344 0.141882 -0.015277 -0.023152 -0.024773 0.010109 0.019503 -0.042562 0.012238 0.030323 9.228639 6.803386 1.830307 1.915321 11.223202 4.324963 9.659328 0.054342 88 O 8.213208 6.170637 13.025595 -0.588009 35.144225 0.55673437E+03 0.13419143E+05 8.420041 7.194590 0.345345 2.165167 0.997817 27.421661 70.756803 0.728843 0.348655 -1.154343 0.061073 -0.074243 -0.084004 0.127666 0.007038 -0.006317 -0.018475 0.055116 -0.115751 -0.047402 -0.001230 0.048632 9.283493 9.381883 -3.446053 2.874564 9.114647 -3.453674 9.353948 0.318118 89 O 8.006985 5.926866 6.201476 -0.663473 36.300546 0.60131094E+03 0.14806520E+05 8.635571 7.525651 0.293195 2.136705 0.996965 28.402968 74.587065 0.704258 0.353200 -1.148191 0.046386 -0.011820 -0.089982 0.101923 0.017304 -0.004228 0.021867 -0.033447 -0.001272 -0.030374 -0.004393 0.034767 9.402018 7.519632 -2.095314 2.106830 9.531293 -4.282654 11.155129 0.249988 90 O 0.510647 5.298348 8.132553 -0.717847 36.792088 0.59950437E+03 0.14759889E+05 8.672541 7.482062 0.368090 2.149319 0.997715 28.979297 76.245967 0.710451 0.350172 -1.149967 0.035594 0.014897 0.086461 0.094680 -0.001333 0.000256 -0.001211 -0.016825 0.105458 -0.026094 -0.009093 0.035187 9.444385 15.811094 0.504915 1.066389 6.306374 0.196211 6.215688 0.161897 91 O 7.023186 5.788827 8.474714 -0.671194 35.222911 0.57350258E+03 0.13947689E+05 8.413992 7.309782 0.409021 2.174505 0.997840 28.231312 73.541676 0.720833 0.349385 -1.151964 -0.068527 -0.049512 0.059686 0.103488 0.023576 0.008446 -0.006059 0.002059 -0.047358 -0.025995 -0.005577 0.031572 9.159820 9.004721 -3.008016 -3.045930 9.673604 3.298037 8.801135 0.224433 92 O 7.712381 3.734396 7.289634 -0.622540 36.416472 0.52132355E+03 0.12330671E+05 8.578428 6.908975 0.570956 2.250834 0.998322 26.816021 67.998669 0.754181 0.343361 -1.161604 -0.071214 -0.046165 -0.028388 0.089490 -0.000482 -0.012371 -0.000749 0.023463 0.122706 -0.032208 -0.011613 0.043820 9.899829 6.053142 0.128489 0.054640 18.276555 0.940127 5.369791 0.256296 93 O 7.631142 7.220615 3.671250 -0.586530 35.450671 0.52425405E+03 0.12405064E+05 8.428958 6.924284 0.642876 2.272901 0.998585 26.756174 67.641302 0.754761 0.342957 -1.163099 0.087043 -0.001332 0.026281 0.090934 -0.009935 0.008477 -0.002523 -0.032435 -0.054757 -0.022963 -0.005674 0.028637 9.634650 6.133519 -0.028388 0.108708 5.322360 -0.849103 17.448071 0.319563 94 O 5.838520 8.101715 2.070585 -0.636932 37.169229 0.59893463E+03 0.14724906E+05 8.789418 7.508567 0.358815 2.151874 0.998310 28.419807 74.432232 0.705776 0.352993 -1.149022 -0.035202 0.134007 -0.000837 0.138556 -0.015476 -0.005268 -0.011816 -0.036308 -0.074919 -0.030514 -0.007234 0.037748 9.674203 15.986324 -1.858895 0.662134 6.604749 -0.423894 6.431535 0.229650 95 O 7.266904 6.117771 1.475843 -0.721343 35.709174 0.57200126E+03 0.13950668E+05 8.521563 7.359174 0.225900 2.106265 0.998273 28.743855 75.842757 0.707320 0.355052 -1.143343 -0.038119 -0.136518 0.006344 0.141882 0.015277 0.023152 -0.024774 0.010108 0.019506 -0.042562 0.012238 0.030324 9.228582 6.803348 -1.830291 -1.915303 11.223137 4.324926 9.659261 0.054345 96 O 8.213208 8.514363 1.659405 -0.588005 35.143931 0.55672867E+03 0.13418987E+05 8.420064 7.194609 0.345338 2.165166 0.997817 27.421325 70.756160 0.728833 0.348660 -1.154337 0.061073 0.074236 0.084005 0.127663 -0.007059 0.006310 -0.018465 0.055132 -0.115757 -0.047397 -0.001248 0.048645 9.283521 9.381916 3.446064 -2.874577 9.114669 -3.453685 9.353979 0.318127 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.968877 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= 33152 The rms potential error without charges in kcal/mol is= 3.46568 The rms potential error with partial charges in kcal/mol is= 0.95689 The RRMSE value at monopole order= 0.27610 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.96511 The RRMSE value at monopole order with cloud penetration is= 0.27848 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.12672 The RRMSE value at dipole order= 0.03656 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.11386 The RRMSE value at dipole order with cloud penetration= 0.03285 ****************************************************** 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.