150 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.303300 0.000000 0.000000 }, { 8.651630 16.066812 0.000000 }, { 8.651630 0.000025 16.066812 }] Zn 12.977455 8.033418 8.033406 0.927498 In 10.227800 6.439578 -0.008676 1.361037 In 18.879446 9.627234 0.008676 1.361051 In 15.727130 -0.008661 9.627234 1.361028 In 7.075484 0.008686 6.439578 1.361037 In 0.000000 0.000000 0.000000 1.378249 H 22.746902 12.609235 0.347043 0.137447 H 9.162083 11.330316 0.401670 0.137896 H 6.128817 8.637519 0.539845 0.144715 H 14.962146 4.571023 9.574213 0.139961 H 16.685548 7.451806 11.863734 0.144203 H 17.310201 3.502585 12.660648 0.150322 H 22.746894 3.457602 15.719769 0.137442 H 26.465372 4.736521 15.665142 0.137894 H 23.432100 7.429318 15.526967 0.144721 H 14.962141 11.495814 6.492599 0.139921 H 16.685556 8.615031 4.203078 0.144195 H 17.310201 12.564252 3.406164 0.150312 H 3.208027 0.347049 3.457578 0.137448 H 16.792846 0.401678 4.736496 0.137890 H 19.826111 0.539856 7.429294 0.144715 H 28.296060 9.574231 11.495804 0.139921 H 26.572652 11.863747 8.615025 0.144199 H 25.947997 12.660667 12.564247 0.150329 H 20.511297 15.719788 12.609234 0.137441 H 16.792819 15.665159 11.330316 0.137894 H 19.826091 15.526981 8.637518 0.144721 H 10.992773 6.492606 4.571008 0.139963 H 9.269363 4.203090 7.451787 0.144202 H 8.644720 3.406170 3.502565 0.150326 C 7.379842 12.136870 0.408097 0.007355 C 23.343867 11.897475 0.387210 -0.093995 C 8.751998 8.582891 0.292416 0.551502 C 22.859376 10.578390 0.427377 -0.005768 C 8.251929 11.139121 0.403277 -0.092275 C 6.440276 9.511553 0.469151 -0.109461 C 7.821074 13.602163 0.192802 0.564325 C 7.826270 9.784689 0.398457 -0.002823 C 16.081669 3.878546 10.992913 -0.003385 C 15.489895 4.813633 10.302040 -0.088898 C 16.490022 6.563311 11.678966 -0.109202 C 17.066222 5.554316 12.456599 0.016157 C 15.631780 6.251613 10.634623 0.023249 C 16.910495 4.172570 12.154543 -0.067533 C 17.979835 5.825847 13.717844 0.547560 C 14.946569 7.289528 9.792722 0.562686 C 15.929402 2.472699 10.557502 0.534723 C 21.395517 10.287580 0.290809 0.555403 C 24.683133 3.929967 15.658715 0.007355 C 23.343857 4.169362 15.679602 -0.093997 C 26.055280 7.483946 15.774396 0.551493 C 22.859363 5.488447 15.639435 -0.005780 C 25.555218 4.927716 15.663535 -0.092266 C 23.743561 6.555284 15.597661 -0.109464 C 25.124369 2.464674 15.874010 0.564313 C 25.129555 6.282148 15.668355 -0.002822 C 16.081666 12.188291 5.073899 -0.003417 C 15.489893 11.253204 5.764772 -0.088837 C 16.490028 9.503526 4.387846 -0.109178 C 17.066227 10.512521 3.610213 0.016103 C 15.631782 9.815224 5.432189 0.023242 C 16.910495 11.894267 3.912269 -0.067497 C 17.979843 10.240990 2.348968 0.547574 C 14.946572 8.777309 6.274090 0.562690 C 15.929394 13.594138 5.509310 0.534727 C 21.395504 5.779257 15.776003 0.555422 C 18.575087 0.408103 3.929942 0.007352 C 2.611062 0.387217 4.169338 -0.093998 C 17.202931 0.292428 7.483921 0.551497 C 20.398853 0.427386 5.488423 -0.005782 C 17.703000 0.403285 4.927691 -0.092254 C 19.514653 0.469161 6.555259 -0.109456 C 18.133855 0.192806 2.464649 0.564312 C 18.128659 0.398467 6.282123 -0.002826 C 27.176534 10.992932 12.188284 -0.003387 C 27.768309 10.302057 11.253195 -0.088854 C 26.768179 11.678980 9.503519 -0.109197 C 26.191977 12.456616 10.512515 0.016154 C 27.626423 10.634638 9.815215 0.023250 C 26.347705 12.154562 11.894261 -0.067541 C 25.278361 13.717860 10.240986 0.547577 C 11.008336 9.792736 8.777299 0.562683 C 27.328802 10.557523 13.594130 0.534725 C 4.559412 0.290818 5.779232 0.555416 C 18.575058 15.658734 12.136870 0.007343 C 19.914334 15.679620 11.897474 -0.093985 C 17.202911 15.774409 8.582891 0.551497 C 20.398828 15.639451 10.578389 -0.005776 C 17.702973 15.663552 11.139121 -0.092284 C 19.514630 15.597676 9.511553 -0.109470 C 18.133822 15.874031 13.602163 0.564324 C 18.128636 15.668370 9.784689 -0.002791 C 9.873252 5.073905 3.878528 -0.003378 C 10.465023 5.764780 4.813617 -0.088913 C 9.464891 4.387857 6.563293 -0.109196 C 8.888694 3.610221 5.554297 0.016156 C 10.323134 5.432199 6.251597 0.023255 C 9.044425 3.912275 4.172551 -0.067543 C 7.975081 2.348977 5.825826 0.547562 C 11.008343 6.274101 7.289513 0.562686 C 10.025522 5.509314 2.472682 0.534725 C 21.862687 15.776019 10.287580 0.555410 O 8.250204 7.434114 0.335796 -0.495225 O 20.980239 9.129163 0.465938 -0.479685 O 18.362236 7.024432 13.839952 -0.505389 O 20.606486 11.232308 0.075514 -0.474082 O 15.294372 2.146541 9.546900 -0.454477 O 16.595579 1.479771 11.190535 -0.452579 O 17.957340 5.009655 14.585452 -0.443565 O 9.977072 8.761233 0.187982 -0.450299 O 24.385522 14.498691 0.141388 -0.446199 O 9.117091 13.785325 0.224935 -0.509621 O 14.007002 6.764142 9.080962 -0.496764 O 15.271870 8.441518 9.906796 -0.373753 O 25.553483 8.632723 15.731016 -0.495224 O 20.980223 6.937674 15.600874 -0.479683 O 18.362248 9.042405 2.226860 -0.505386 O 20.606474 4.834529 15.991298 -0.474094 O 15.294361 13.920296 6.519912 -0.454473 O 16.595571 14.587066 4.876277 -0.452588 O 17.957349 11.057182 1.481360 -0.443567 O 27.280354 7.305604 15.878830 -0.450291 O 24.385519 1.568146 15.925424 -0.446197 O 26.420386 2.281512 15.841877 -0.509614 O 14.007001 9.302695 6.985850 -0.496769 O 15.271875 7.625319 6.160016 -0.373754 O 17.704725 0.335810 8.632698 -0.495225 O 4.974690 0.465948 6.937649 -0.479679 O 24.895960 13.839966 9.042402 -0.505396 O 5.348444 0.075522 4.834504 -0.474090 O 27.963834 9.546921 13.920286 -0.454483 O 26.662623 11.190557 14.587059 -0.452587 O 25.300853 14.585469 11.057180 -0.443572 O 15.977858 0.187993 7.305579 -0.450290 O 1.569407 0.141390 1.568121 -0.446197 O 16.837838 0.224939 2.281487 -0.509615 O 11.947906 9.080977 9.302684 -0.496765 O 10.683036 9.906808 7.625309 -0.373754 O 17.704708 15.731027 7.434114 -0.495225 O 22.277968 15.600889 9.129163 -0.479672 O 7.592677 2.226871 7.024410 -0.505387 O 22.651716 15.991315 11.232308 -0.474092 O 10.660552 6.519916 2.146526 -0.454465 O 9.359347 4.876280 1.479753 -0.452584 O 7.997577 1.481368 5.009632 -0.443567 O 15.977837 15.878844 8.761233 -0.450295 O 18.872671 15.925447 14.498691 -0.446200 O 16.837804 15.841898 13.785325 -0.509624 O 11.947912 6.985860 6.764128 -0.496764 O 10.683039 6.160029 8.441503 -0.373751 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 12.977455 8.033418 8.033406 0.927498 93.633901 0.18625613E+04 0.59312264E+05 17.198693 14.367631 -0.037295 1.867088 0.997621 45.723431 125.634686 0.462787 0.415615 -1.130887 -0.000000 0.000001 0.000000 0.000001 -0.000033 -0.000033 0.000022 -0.081846 0.081847 -0.054564 0.027260 0.027305 20.578033 25.102940 -0.000013 0.000098 18.315563 -0.000108 18.315595 0.076829 2 In 10.227800 6.439578 -0.008676 1.361037 164.954946 0.39083957E+04 0.14383022E+06 19.943409 16.549152 1.308903 2.114723 0.999296 73.871784 191.069294 0.633389 0.262775 -1.320840 -0.003954 0.001747 0.004320 0.006112 0.029719 0.008391 0.010800 0.002086 -0.028164 -0.025336 -0.012945 0.038281 25.486731 27.970912 -8.480341 2.863713 18.018033 -0.371233 30.471250 0.021734 3 In 18.879446 9.627234 0.008676 1.361051 164.959319 0.39084971E+04 0.14383529E+06 19.944047 16.549595 1.308855 2.114711 0.999296 73.871918 191.072286 0.633365 0.262782 -1.320827 -0.003955 -0.001752 -0.004340 0.006127 -0.029737 -0.008434 0.010799 0.002098 -0.028159 -0.025346 -0.012967 0.038313 25.487688 27.971887 8.480803 -2.863929 18.018782 -0.371275 30.472396 0.021723 4 In 15.727130 -0.008661 9.627234 1.361028 164.958173 0.39084782E+04 0.14383430E+06 19.943898 16.549512 1.308916 2.114725 0.999296 73.872298 191.072578 0.633370 0.262781 -1.320830 0.003962 0.004343 -0.001749 0.006134 -0.008433 0.029725 -0.010795 0.015153 0.010963 -0.025326 -0.012981 0.038307 25.487432 27.971476 -2.863974 -8.480637 30.472216 0.371356 18.018606 0.021727 5 In 7.075484 0.008686 6.439578 1.361037 164.963086 0.39086201E+04 0.14384100E+06 19.944393 16.549910 1.308882 2.114716 0.999297 73.872399 191.074534 0.633356 0.262784 -1.320825 0.003958 -0.004332 0.001750 0.006123 0.008411 -0.029742 -0.010793 0.015120 0.010971 -0.025352 -0.012955 0.038307 25.488057 27.972195 2.863983 8.480980 30.472825 0.371301 18.019150 0.021720 6 In 0.000000 0.000000 0.000000 1.378249 167.080661 0.38186477E+04 0.13961733E+06 20.146173 16.337863 1.319852 2.123994 0.999127 73.149943 188.163999 0.639093 0.262127 -1.322568 0.000000 -0.000003 0.000002 0.000004 -0.000002 -0.000002 0.000007 0.079649 -0.079625 -0.026554 -0.026542 0.053096 26.668471 12.426901 0.000035 0.000082 33.789382 0.000062 33.789131 0.033844 7 H 22.746902 12.609235 0.347043 0.137447 1.088373 0.79234628E+01 0.76465319E+02 1.655955 1.576549 -1.095185 2.380243 0.997555 3.204841 8.477755 0.539542 1.176335 -0.734759 -0.027440 0.033104 -0.001076 0.043011 -0.012620 -0.001051 0.000823 -0.002543 -0.017702 -0.009747 -0.005967 0.015714 1.681405 1.820145 -0.233598 0.015365 1.922421 -0.012770 1.301650 0.000480 8 H 9.162083 11.330316 0.401670 0.137896 1.131401 0.83205804E+01 0.81433779E+02 1.714083 1.627553 -1.089926 2.383274 0.997208 3.254177 8.720729 0.524212 1.193845 -0.730716 0.041062 0.010158 0.001476 0.042326 0.003289 0.001799 0.000816 0.024842 -0.018317 -0.009887 -0.006176 0.016063 1.740320 2.186822 0.126308 0.026072 1.694014 -0.000004 1.340123 0.001109 9 H 6.128817 8.637519 0.539845 0.144715 1.074991 0.78774520E+01 0.76145963E+02 1.661707 1.587355 -1.149405 2.359392 0.996965 3.223298 8.620265 0.528264 1.199482 -0.728929 -0.015275 -0.040643 0.006506 0.043903 0.008449 -0.000839 -0.003387 -0.020242 -0.012098 -0.011188 -0.004620 0.015808 1.683960 1.678493 0.134505 -0.012660 2.061062 -0.052707 1.312323 0.000405 10 H 14.962146 4.571023 9.574213 0.139961 1.046027 0.76038999E+01 0.72939860E+02 1.636426 1.561842 -1.135020 2.360396 0.997334 3.234842 8.650789 0.530773 1.203009 -0.727548 -0.023947 -0.011954 -0.033547 0.042916 0.005361 0.007834 0.003925 0.010651 0.027703 -0.012196 -0.003190 0.015386 1.664996 1.577879 0.010191 0.397904 1.626750 0.081934 1.790359 0.000001 11 H 16.685548 7.451806 11.863734 0.144203 1.115163 0.82419477E+01 0.80552455E+02 1.709075 1.629590 -1.084703 2.390305 0.997559 3.211571 8.628377 0.518679 1.208254 -0.727809 0.011068 0.039913 0.008002 0.042185 0.004787 -0.000628 0.004972 -0.018325 -0.021288 -0.009316 -0.005573 0.014888 1.730863 1.464183 0.128370 0.181718 2.150083 0.161183 1.578324 0.000458 12 H 17.310201 3.502585 12.660648 0.150322 1.074119 0.77458886E+01 0.74396920E+02 1.651774 1.568330 -1.091949 2.393415 0.997683 3.129955 8.284578 0.535534 1.190789 -0.731853 0.019503 -0.034787 0.026637 0.047959 -0.007532 0.005906 -0.012655 -0.001538 -0.009615 -0.013376 -0.004530 0.017906 1.683500 1.509126 -0.198067 0.282608 1.857766 -0.173335 1.683608 0.000434 13 H 22.746894 3.457602 15.719769 0.137442 1.088363 0.79234643E+01 0.76466192E+02 1.656015 1.576603 -1.095200 2.380233 0.997555 3.204984 8.478490 0.539499 1.176416 -0.734738 -0.027440 -0.033104 0.001075 0.043012 0.012618 0.001051 0.000828 -0.002542 -0.017707 -0.009743 -0.005970 0.015713 1.681467 1.820215 0.233604 -0.015365 1.922496 -0.012771 1.301692 0.000480 14 H 26.465372 4.736521 15.665142 0.137894 1.131441 0.83209427E+01 0.81438114E+02 1.714117 1.627582 -1.089937 2.383269 0.997207 3.254215 8.720839 0.524212 1.193835 -0.730719 0.041063 -0.010159 -0.001476 0.042327 -0.003290 -0.001798 0.000816 0.024844 -0.018320 -0.009888 -0.006176 0.016064 1.740354 2.186871 -0.126312 -0.026073 1.694049 -0.000004 1.340143 0.001110 15 H 23.432100 7.429318 15.526967 0.144721 1.074779 0.78754660E+01 0.76121510E+02 1.661432 1.587109 -1.149353 2.359420 0.996966 3.223093 8.619250 0.528332 1.199412 -0.728944 -0.015277 0.040644 -0.006506 0.043905 -0.008453 0.000836 -0.003388 -0.020244 -0.012096 -0.011192 -0.004619 0.015811 1.683675 1.678207 -0.134470 0.012657 2.060676 -0.052693 1.312143 0.000404 16 H 14.962141 11.495814 6.492599 0.139921 1.046066 0.76041899E+01 0.72942968E+02 1.636430 1.561841 -1.135071 2.360367 0.997333 3.234932 8.650906 0.530791 1.202962 -0.727559 -0.023949 0.011965 0.033552 0.042923 -0.005363 -0.007836 0.003923 0.010654 0.027706 -0.012200 -0.003189 0.015389 1.665001 1.577886 -0.010197 -0.397914 1.626747 0.081940 1.790370 0.000003 17 H 16.685556 8.615031 4.203078 0.144195 1.115466 0.82447312E+01 0.80586511E+02 1.709426 1.629905 -1.084660 2.390321 0.997560 3.211670 8.629027 0.518610 1.208312 -0.727800 0.011067 -0.039915 -0.008004 0.042187 -0.004788 0.000625 0.004973 -0.018330 -0.021282 -0.009313 -0.005578 0.014891 1.731226 1.464457 -0.128412 -0.181783 2.150584 0.161234 1.578637 0.000456 18 H 17.310201 12.564252 3.406164 0.150312 1.074317 0.77477031E+01 0.74419013E+02 1.652023 1.568551 -1.091910 2.393430 0.997684 3.130129 8.285410 0.535475 1.190846 -0.731841 0.019503 0.034787 -0.026638 0.047960 0.007528 -0.005906 -0.012655 -0.001535 -0.009615 -0.013377 -0.004527 0.017904 1.683759 1.509341 0.198114 -0.282678 1.858071 -0.173374 1.683866 0.000437 19 H 3.208027 0.347049 3.457578 0.137448 1.088194 0.79218224E+01 0.76445421E+02 1.655742 1.576357 -1.095175 2.380248 0.997556 3.204777 8.477320 0.539591 1.176292 -0.734767 0.027441 -0.001076 -0.033104 0.043012 0.001051 -0.012621 -0.000827 0.007580 0.012667 -0.009748 -0.005968 0.015716 1.681185 1.819894 -0.015362 -0.233554 1.301510 0.012769 1.922150 0.000480 20 H 16.792846 0.401678 4.736496 0.137890 1.131509 0.83216114E+01 0.81446877E+02 1.714250 1.627701 -1.089950 2.383260 0.997206 3.254260 8.721282 0.524163 1.193914 -0.730701 -0.041066 0.001475 -0.010158 0.042330 -0.001798 0.003289 -0.000816 0.021577 -0.028105 -0.009888 -0.006174 0.016062 1.740492 2.187062 -0.026077 0.126330 1.340230 0.000004 1.694184 0.001110 21 H 19.826111 0.539856 7.429294 0.144715 1.075249 0.78798843E+01 0.76176049E+02 1.662071 1.587683 -1.149426 2.359383 0.996965 3.223431 8.621250 0.528164 1.199607 -0.728903 0.015275 0.006506 0.040643 0.043903 0.000834 0.008448 0.003384 -0.004069 0.036408 -0.011186 -0.004618 0.015804 1.684335 1.678869 0.012665 0.134550 1.312563 0.052728 2.061574 0.000404 22 H 28.296060 9.574231 11.495804 0.139921 1.046104 0.76044463E+01 0.72945087E+02 1.636375 1.561793 -1.135156 2.360328 0.997331 3.234877 8.650369 0.530844 1.202848 -0.727585 0.023949 -0.033552 0.011963 0.042923 -0.007835 0.005360 -0.003922 -0.008526 -0.029836 -0.012198 -0.003189 0.015387 1.664943 1.577834 -0.397891 0.010196 1.790305 -0.081936 1.626691 0.000002 23 H 26.572652 11.863747 8.615025 0.144199 1.115178 0.82421353E+01 0.80555081E+02 1.709124 1.629638 -1.084685 2.390311 0.997560 3.211592 8.628593 0.518656 1.208297 -0.727799 -0.011068 0.008002 -0.039914 0.042186 0.000624 0.004788 -0.004972 0.001480 0.038137 -0.009312 -0.005578 0.014890 1.730914 1.464227 -0.181729 0.128371 1.578372 -0.161183 2.150142 0.000458 24 H 25.947997 12.660667 12.564247 0.150329 1.074148 0.77461619E+01 0.74400123E+02 1.651800 1.568353 -1.091983 2.393406 0.997683 3.129969 8.284619 0.535533 1.190783 -0.731854 -0.019501 0.026635 0.034780 0.047951 -0.005906 -0.007532 0.012659 0.004039 0.007125 -0.013380 -0.004530 0.017910 1.683526 1.509147 -0.282614 -0.198071 1.683632 0.173337 1.857798 0.000434 25 H 20.511297 15.719788 12.609234 0.137441 1.088509 0.79247235E+01 0.76480853E+02 1.656132 1.576706 -1.095204 2.380230 0.997555 3.204972 8.478406 0.539497 1.176383 -0.734748 0.027440 0.001076 0.033104 0.043011 -0.001051 0.012617 -0.000823 0.007580 0.012665 -0.009744 -0.005967 0.015712 1.681588 1.820353 0.015368 0.233636 1.301765 0.012773 1.922646 0.000480 26 H 16.792819 15.665159 11.330316 0.137894 1.131344 0.83200425E+01 0.81426907E+02 1.713995 1.627475 -1.089958 2.383263 0.997207 3.254130 8.720415 0.524239 1.193807 -0.730725 -0.041066 -0.001478 0.010156 0.042329 0.001800 -0.003289 -0.000813 0.021580 -0.028101 -0.009886 -0.006177 0.016063 1.740229 2.186692 0.026070 -0.126297 1.340066 0.000005 1.693928 0.001107 27 H 19.826091 15.526981 8.637518 0.144721 1.074857 0.78761771E+01 0.76130095E+02 1.661516 1.587184 -1.149396 2.359399 0.996965 3.223154 8.619508 0.528318 1.199417 -0.728943 0.015276 -0.006507 -0.040643 0.043904 -0.000838 -0.008452 0.003387 -0.004075 0.036412 -0.011191 -0.004618 0.015809 1.683762 1.678292 -0.012658 -0.134482 1.312197 0.052699 2.060796 0.000406 28 H 10.992773 6.492606 4.571008 0.139963 1.046004 0.76036961E+01 0.72937416E+02 1.636397 1.561816 -1.135053 2.360382 0.997333 3.234854 8.650792 0.530780 1.203001 -0.727549 0.023948 0.033546 -0.011954 0.042915 0.007833 -0.005363 -0.003923 -0.008525 -0.029826 -0.012198 -0.003186 0.015384 1.664965 1.577852 0.397894 -0.010191 1.790326 -0.081932 1.626718 0.000003 29 H 9.269363 4.203090 7.451787 0.144202 1.115162 0.82415043E+01 0.80542697E+02 1.708654 1.629214 -1.084678 2.390313 0.997560 3.211308 8.625861 0.518926 1.207761 -0.727922 -0.011070 -0.008000 0.039916 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0.999490 28.596275 81.852072 0.620416 0.426913 -1.056341 0.006025 -0.015392 0.000222 0.016530 -0.032099 -0.003700 0.003881 -0.014994 0.178758 -0.062757 0.002669 0.060089 10.866340 14.528588 4.207626 0.095613 13.324760 -0.032505 4.745672 0.016259 33 C 8.751998 8.582891 0.292416 0.551502 24.474883 0.26619734E+03 0.55641192E+04 7.740740 5.728409 -0.001750 2.050161 0.999468 22.438018 61.837933 0.633896 0.462270 -1.031532 0.017832 -0.038718 -0.007615 0.043302 0.029834 0.015416 -0.009767 0.021327 0.317538 -0.086093 -0.021609 0.107702 9.603201 11.132732 -4.614603 -0.363385 13.234857 0.381924 4.442015 -0.001433 34 C 22.859376 10.578390 0.427377 -0.005768 38.683887 0.41265893E+03 0.94636765E+04 9.794905 6.664370 0.108206 2.047506 0.999291 26.353612 72.000399 0.661727 0.403607 -1.085270 0.036840 0.010932 0.003385 0.038577 -0.002026 -0.005177 -0.008114 -0.021136 -0.014759 -0.013636 -0.002516 0.016152 12.900120 21.308398 2.210671 0.785807 12.334271 0.013326 5.057691 0.019422 35 C 8.251929 11.139121 0.403277 -0.092275 33.265995 0.39847726E+03 0.91924582E+04 9.085017 6.748928 -0.085885 1.956938 0.999389 28.659007 82.375607 0.619413 0.428645 -1.053530 -0.016844 -0.012770 0.001044 0.021164 0.018075 0.000935 0.002182 0.056651 0.174284 -0.062676 0.004512 0.058165 10.882010 9.974588 -1.242474 0.189697 17.919304 -0.052306 4.752137 0.008623 36 C 6.440276 9.511553 0.469151 -0.109461 33.360333 0.42720512E+03 0.10008343E+05 9.084206 6.966499 -0.064428 1.955518 0.999464 29.166688 83.938695 0.613700 0.426014 -1.057245 0.001932 0.007924 0.002735 0.008602 0.018572 0.001491 0.002896 -0.042870 0.160503 -0.055113 0.001410 0.053703 10.668474 16.342841 -2.587673 0.061096 10.877257 -0.270666 4.785324 0.004537 37 C 7.821074 13.602163 0.192802 0.564325 23.612455 0.25434207E+03 0.52596691E+04 7.612990 5.628744 -0.022964 2.051303 0.999379 22.068785 60.629312 0.634059 0.467128 -1.028143 0.011372 0.036304 -0.012431 0.040023 -0.011664 0.002458 0.024103 0.060610 0.315705 -0.088106 -0.020175 0.108281 9.639362 7.787697 2.574574 -0.112520 16.686672 -0.871633 4.443718 0.001449 38 C 7.826270 9.784689 0.398457 -0.002823 39.700703 0.43093983E+03 0.99773277E+04 9.964021 6.810465 0.136215 2.054455 0.999241 26.510354 72.458397 0.655451 0.403616 -1.086708 -0.016917 0.034336 -0.000561 0.038281 0.013439 0.000270 -0.006441 0.013677 -0.017859 -0.015521 -0.002954 0.018476 13.056236 14.789554 -4.793712 -0.268000 19.249172 0.418841 5.129982 0.026107 39 C 16.081669 3.878546 10.992913 -0.003385 37.202048 0.39071145E+03 0.88512662E+04 9.536536 6.489844 0.123464 2.058455 0.999276 26.067336 71.111301 0.668826 0.404244 -1.083308 0.012754 0.027646 0.021187 0.037092 0.003696 0.001130 0.003187 0.028185 0.042166 -0.021851 0.007215 0.014636 12.401462 7.440669 -0.116926 3.608699 19.391014 2.811927 10.372703 0.003377 40 C 15.489895 4.813633 10.302040 -0.088898 33.174469 0.40686995E+03 0.94226764E+04 9.082832 6.826128 -0.054754 1.967550 0.999425 28.562818 81.905649 0.615833 0.429462 -1.054417 0.001083 0.024994 0.010019 0.026949 0.020943 -0.044384 0.019201 0.089258 0.055696 -0.069474 -0.002780 0.072254 10.809267 7.094874 -2.328544 2.859620 17.110915 -1.069865 8.222013 0.035115 41 C 16.490022 6.563311 11.678966 -0.109202 33.679969 0.41579452E+03 0.96849122E+04 9.142495 6.878591 -0.056723 1.962567 0.999330 29.003692 83.498875 0.616223 0.426728 -1.055755 0.006432 -0.011973 0.008748 0.016163 0.009744 -0.050909 0.012861 0.018944 -0.015181 -0.053701 -0.001402 0.055103 10.903649 9.407968 -1.079132 6.231659 10.242315 -1.184354 13.060664 -0.000277 42 C 17.066222 5.554316 12.456599 0.016157 38.796844 0.43750918E+03 0.10167017E+05 9.845638 6.883688 0.113399 2.045912 0.999183 26.546705 72.673755 0.648953 0.406150 -1.085093 -0.036441 0.015948 -0.021405 0.045171 0.013528 -0.021026 0.001004 -0.030812 0.015745 -0.033659 0.010961 0.022698 12.889056 9.971371 0.269644 7.486139 12.222795 1.503606 16.473002 0.047875 43 C 15.631780 6.251613 10.634623 0.023249 39.638502 0.42949957E+03 0.99389576E+04 9.992089 6.825601 0.103558 2.045312 0.999265 26.310090 71.970763 0.650695 0.406771 -1.084235 0.008144 -0.034567 0.016660 0.039227 0.019381 -0.013575 0.011091 0.009451 -0.030279 -0.029889 0.004378 0.025511 13.085165 10.651257 -3.532586 6.797722 15.231474 -3.292671 13.372765 0.099309 44 C 16.910495 4.172570 12.154543 -0.067533 33.523704 0.42581185E+03 0.99381261E+04 9.103086 6.948653 -0.006529 1.984160 0.999350 28.398191 80.788815 0.617170 0.425221 -1.060870 -0.016657 -0.007957 -0.008177 0.020190 -0.012324 -0.046763 -0.022221 0.076993 0.020446 -0.061099 -0.008812 0.069912 10.825630 7.733159 1.406229 4.486550 13.036390 3.453037 11.707342 0.083654 45 C 17.979835 5.825847 13.717844 0.547560 22.817326 0.25448084E+03 0.52589823E+04 7.379289 5.594598 0.099510 2.088335 0.999384 22.244450 60.929355 0.642607 0.461226 -1.032255 0.029550 0.001798 0.030946 0.042826 -0.056133 -0.067257 0.015502 0.083157 -0.176831 -0.088477 -0.035626 0.124102 9.114428 7.021002 1.451908 4.612169 7.588410 1.036323 12.733873 0.001707 46 C 14.946569 7.289528 9.792722 0.562686 24.116545 0.25882730E+03 0.53752825E+04 7.653751 5.676386 0.024639 2.067063 0.999562 22.135951 60.922040 0.631757 0.466837 -1.028415 -0.040273 0.016470 -0.037072 0.057162 -0.013499 -0.076031 0.032370 0.075732 0.108107 -0.068836 -0.042163 0.110999 9.272351 8.545971 -1.561176 4.254904 10.685064 -2.603696 8.586018 -0.001659 47 C 15.929402 2.472699 10.557502 0.534723 26.786730 0.28592542E+03 0.60721788E+04 8.214797 5.928549 0.007895 2.049111 0.999674 22.679924 62.595336 0.625661 0.460973 -1.034310 -0.010517 -0.038640 -0.014004 0.042424 0.002731 -0.059734 -0.035764 0.128532 0.046336 -0.087404 -0.014899 0.102303 10.451916 5.750358 0.376444 1.609950 18.049975 3.668505 7.555414 -0.006921 48 C 21.395517 10.287580 0.290809 0.555403 24.361830 0.25766347E+03 0.53421348E+04 7.720272 5.629942 0.062061 2.074626 0.999688 22.191324 60.913163 0.640410 0.461303 -1.032055 -0.037661 -0.015179 -0.005213 0.040938 -0.017767 -0.024036 0.024641 -0.062884 0.301907 -0.088065 -0.021299 0.109364 9.765304 17.128020 2.135361 0.899087 7.662554 -0.392982 4.505336 -0.000790 49 C 24.683133 3.929967 15.658715 0.007355 36.171459 0.38230233E+03 0.86185564E+04 9.398717 6.432156 0.132707 2.062700 0.999398 25.910532 70.638819 0.669485 0.405824 -1.081653 -0.004716 0.027891 -0.011726 0.030621 -0.001465 -0.004498 0.010958 0.021344 0.015851 -0.018399 0.004363 0.014036 12.330905 12.372002 -2.445578 0.076784 19.737152 -0.651827 4.883561 0.021396 50 C 23.343857 4.169362 15.679602 -0.093997 33.170082 0.40505240E+03 0.93670097E+04 9.059809 6.790781 -0.030306 1.973451 0.999490 28.596720 81.855545 0.620379 0.426933 -1.056322 0.006020 0.015394 -0.000222 0.016530 0.032071 0.003671 0.003882 -0.014989 0.178713 -0.062722 0.002652 0.060070 10.866790 14.529233 -4.207757 -0.095615 13.325292 -0.032504 4.745844 0.016258 51 C 26.055280 7.483946 15.774396 0.551493 24.475464 0.26620223E+03 0.55642886E+04 7.741089 5.728615 -0.001691 2.050180 0.999468 22.438349 61.840725 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33.360713 0.42721151E+03 0.10008506E+05 9.084272 6.966559 -0.064401 1.955525 0.999464 29.166499 83.937567 0.613698 0.426015 -1.057247 0.001930 -0.007921 -0.002733 0.008599 -0.018603 -0.001527 0.002899 -0.042872 0.160527 -0.055139 0.001426 0.053713 10.668584 16.343166 2.587978 -0.061097 10.877209 -0.270649 4.785377 0.004535 55 C 25.124369 2.464674 15.874010 0.564313 23.610986 0.25432701E+03 0.52592295E+04 7.612310 5.628315 -0.022897 2.051327 0.999379 22.068398 60.625613 0.634134 0.467085 -1.028177 0.011366 -0.036305 0.012433 0.040022 0.011654 -0.002467 0.024104 0.060608 0.315721 -0.088105 -0.020182 0.108287 9.638385 7.787059 -2.574172 0.112505 16.684742 -0.871539 4.443354 0.001450 56 C 25.129555 6.282148 15.668355 -0.002822 39.700751 0.43093761E+03 0.99772620E+04 9.964031 6.810438 0.136215 2.054455 0.999241 26.510283 72.458119 0.655454 0.403615 -1.086709 -0.016920 -0.034337 0.000562 0.038284 -0.013446 -0.000288 -0.006444 0.013686 -0.017854 -0.015538 -0.002941 0.018480 13.056315 14.789597 4.793998 0.268006 19.249359 0.418857 5.129990 0.026108 57 C 16.081666 12.188291 5.073899 -0.003417 37.202139 0.39071502E+03 0.88513246E+04 9.536372 6.489762 0.123471 2.058454 0.999276 26.067464 71.110442 0.668851 0.404230 -1.083323 0.012740 -0.027654 -0.021193 0.037097 -0.003725 -0.001145 0.003176 0.028214 0.042157 -0.021868 0.007230 0.014638 12.401198 7.440603 0.116832 -3.608732 19.390353 2.811892 10.372637 0.003381 58 C 15.489893 11.253204 5.764772 -0.088837 33.173637 0.40685855E+03 0.94222763E+04 9.082434 6.825863 -0.054738 1.967562 0.999425 28.561816 81.900197 0.615872 0.429440 -1.054438 0.001053 -0.024992 -0.009978 0.026930 -0.020988 0.044311 0.019211 0.089287 0.055735 -0.069503 -0.002692 0.072195 10.808734 7.094597 2.328319 -2.859539 17.109882 -1.069746 8.221723 0.035118 59 C 16.490028 9.503526 4.387846 -0.109178 33.679318 0.41578066E+03 0.96845410E+04 9.142438 6.878501 -0.056673 1.962587 0.999330 29.003510 83.499055 0.616221 0.426731 -1.055750 0.006429 0.011980 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-1.153507 0.013292 0.006387 0.018061 0.023317 0.018405 -0.000924 -0.006262 0.017977 -0.017247 -0.019366 -0.004568 0.023934 6.134022 4.650055 -0.559423 0.572298 4.826241 0.527521 8.925768 0.228828 139 O 17.704708 15.731027 7.434114 -0.495225 26.519671 0.41247938E+03 0.92730792E+04 7.001564 6.220164 0.458485 2.214076 0.998173 26.119020 66.227389 0.774554 0.351749 -1.145695 0.030013 -0.004737 0.023000 0.038108 0.003787 -0.020325 -0.004729 -0.031974 0.115753 -0.040671 -0.003777 0.044448 7.676160 6.759249 -0.000713 1.273080 5.125577 -0.014207 11.143654 0.067674 140 O 22.277968 15.600889 9.129163 -0.479672 26.106020 0.38654403E+03 0.85480148E+04 6.921903 6.003171 0.548895 2.252300 0.998397 25.642271 64.434405 0.792220 0.349618 -1.147713 -0.033624 -0.007218 -0.007280 0.035152 -0.006017 -0.040024 -0.001199 -0.021352 0.069911 -0.046326 -0.000316 0.046641 7.793496 10.521201 -0.005302 -3.014059 4.741514 0.468527 8.117771 0.058127 141 O 7.592677 2.226871 7.024410 -0.505387 26.150670 0.41039377E+03 0.92156356E+04 6.903998 6.191141 0.604304 2.251848 0.998641 26.454688 67.066944 0.778771 0.350245 -1.146782 0.023328 0.026127 0.015222 0.038190 -0.004621 -0.015010 -0.027536 0.041331 0.138241 -0.052962 -0.003863 0.056825 7.462384 6.072900 1.755132 -1.496048 7.806994 -1.644548 8.507260 0.072262 142 O 22.651716 15.991315 11.232308 -0.474092 25.572954 0.38997219E+03 0.86396779E+04 6.801461 6.021876 0.617149 2.265148 0.998780 25.869188 64.985559 0.792832 0.348707 -1.148887 -0.029217 -0.009654 0.023240 0.038561 0.004067 0.039040 0.002446 0.002541 -0.007470 -0.039133 -0.000542 0.039675 7.458594 10.762557 0.964766 1.047441 5.088378 0.406722 6.524848 0.120905 143 O 10.660552 6.519916 2.146526 -0.454465 25.516593 0.38684030E+03 0.85626905E+04 6.840731 6.030022 0.370360 2.198336 0.997846 25.460008 64.165393 0.785037 0.352482 -1.144507 -0.005499 -0.005824 0.030728 0.031755 -0.004172 -0.024524 -0.024797 -0.010312 -0.074371 -0.046974 0.015346 0.031628 7.557235 5.823439 1.394704 -0.942979 7.374790 -2.577675 9.473476 0.073230 144 O 9.359347 4.876280 1.479753 -0.452584 25.877012 0.39845790E+03 0.88506711E+04 6.841774 6.063964 0.686972 2.289280 0.998832 25.783117 64.267385 0.796802 0.346068 -1.154276 -0.016925 -0.027819 0.010786 0.034303 0.024940 0.040751 0.032363 0.003344 0.129825 -0.047108 -0.031880 0.078988 7.596034 5.707487 0.822585 1.524645 5.760458 0.164786 11.320157 0.192319 145 O 7.997577 1.481368 5.009632 -0.443567 24.560348 0.35511317E+03 0.76979157E+04 6.646229 5.768139 0.539000 2.261294 0.998481 24.979549 62.403134 0.804200 0.351347 -1.144853 0.023177 0.009096 -0.013180 0.028171 -0.030794 0.027948 0.022559 -0.004519 -0.071592 -0.057351 0.014407 0.042945 7.465292 5.424602 2.337492 0.084383 10.744912 1.154971 6.226362 0.048881 146 O 15.977837 15.878844 8.761233 -0.450295 24.409491 0.36295532E+03 0.79008542E+04 6.580072 5.805551 0.656396 2.291425 0.998494 25.311444 63.099547 0.808017 0.348229 -1.148879 0.006647 0.003337 0.027862 0.028838 -0.005501 0.006589 0.003262 0.025860 -0.141020 -0.047758 0.009803 0.037955 7.202095 10.361350 -0.243570 1.672854 4.560070 -0.206049 6.684866 0.113312 147 O 18.872671 15.925447 14.498691 -0.446200 24.047789 0.34097867E+03 0.73283389E+04 6.568588 5.661694 0.481988 2.246231 0.998485 24.840799 62.108432 0.808409 0.352531 -1.142096 0.015975 -0.005936 -0.013071 0.021477 0.001805 0.027732 -0.004392 -0.101622 0.024605 -0.065460 0.018234 0.047226 7.421475 5.810223 0.037056 0.521235 4.603134 0.479366 11.851069 0.026076 148 O 16.837804 15.841898 13.785325 -0.509624 26.123636 0.41951357E+03 0.94467212E+04 6.863517 6.218792 0.676030 2.272708 0.998620 26.462206 66.588091 0.786817 0.345698 -1.153653 -0.007866 -0.008942 -0.039100 0.040874 0.004904 -0.034284 0.003411 0.105341 -0.038032 -0.047598 -0.025258 0.072856 7.455378 8.410738 0.047433 -2.138329 5.116794 0.210694 8.838601 0.149812 149 O 11.947912 6.985860 6.764128 -0.496764 32.926502 0.46278547E+03 0.10694525E+05 8.135836 6.577860 0.405602 2.198897 0.997446 26.347045 67.460169 0.755968 0.350607 -1.148038 -0.013344 -0.021568 -0.010191 0.027333 0.029985 -0.020509 -0.026668 0.021498 -0.082199 -0.043060 -0.014786 0.057846 9.591892 11.480897 5.693249 1.351880 9.994578 1.458723 7.300201 0.100422 150 O 10.683039 6.160029 8.441503 -0.373751 20.892385 0.30050348E+03 0.62397742E+04 5.844247 5.240216 0.933259 2.389621 0.999566 24.261755 59.071616 0.860809 0.342673 -1.153510 0.013292 -0.006386 -0.018062 0.023317 -0.018426 0.000911 -0.006265 0.017967 -0.017233 -0.019388 -0.004559 0.023947 6.133702 4.649827 0.559351 -0.572334 4.825974 0.527433 8.925305 0.228824 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.647628 The total net atomic charge of the unit cell is -0.000005 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= 650544 The rms potential error without charges in kcal/mol is= 4.85892 The rms potential error with partial charges in kcal/mol is= 0.53482 The RRMSE value at monopole order= 0.11007 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53489 The RRMSE value at monopole order with cloud penetration is= 0.11008 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34003 The RRMSE value at dipole order= 0.06998 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32655 The RRMSE value at dipole order with cloud penetration= 0.06721 ****************************************************** 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.