110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.715000 0.000000 0.000000 }, { 3.092667 12.558812 0.000000 }, { 1.546334 6.279406 12.485014 }] Zn 6.767301 14.472524 10.268425 0.753164 Zn 9.578467 8.193118 2.216589 0.753003 H 1.832622 4.150687 5.847981 0.108962 H 8.634864 4.979569 4.896622 0.112307 H 6.701810 4.430749 8.300037 0.102447 H 11.650307 16.219706 9.278862 0.099922 H 5.445264 5.277213 6.439770 0.113878 H 6.938161 6.133724 4.294845 0.121948 H 3.682125 6.165121 5.730621 0.130649 H 1.759502 7.091961 4.779263 0.102834 H 3.763799 7.898237 1.570615 0.076274 H 5.710435 7.178617 2.444566 0.137195 H 4.640380 10.357252 9.720832 0.117036 H 3.412288 8.558830 10.492406 0.111599 H 2.159930 3.639544 1.732920 0.119894 H 3.473287 5.409080 0.966340 0.111249 H 0.862284 1.696696 1.325908 0.107035 H 2.411239 6.868414 11.298938 0.113898 H 4.734581 17.205572 11.099177 0.128768 H 12.223682 15.398359 11.915697 0.104813 H 10.182148 10.972634 2.861565 0.100032 H 11.290703 12.742171 2.099979 0.123369 H 7.736455 10.430093 6.637033 0.108393 H 5.823698 11.258975 7.588392 0.113084 H 3.890644 10.710155 4.184977 0.102038 H 5.746474 9.940300 3.206152 0.100185 H 11.349098 11.556619 6.045244 0.112804 H 4.126994 12.413130 8.190169 0.121358 H 9.585959 12.444527 6.754393 0.130711 H 7.663335 13.371367 7.705751 0.103091 H 9.667633 14.177643 10.914399 0.077034 H 11.614268 13.458023 10.040448 0.135956 H 7.451546 4.077846 2.764182 0.116428 H 6.223455 2.279424 1.992608 0.110816 H 8.063764 9.918950 10.752094 0.119130 H 9.377121 11.688486 11.518674 0.111046 H 6.766118 7.976102 11.159106 0.105899 H 5.222405 0.589008 1.186076 0.114114 H 7.545747 10.926166 1.385837 0.131034 H 6.319848 9.118953 0.569317 0.104391 H 7.370982 17.252040 9.623449 0.098638 H 5.386869 6.462765 10.385035 0.123490 C 5.310304 15.724889 8.280061 0.577289 C 4.168426 16.332735 7.675787 -0.028349 C 1.056341 4.204690 6.357369 -0.105407 C 8.623586 4.710810 5.788052 -0.145666 C 7.461260 4.825096 6.514680 0.135227 C 7.485850 4.390561 7.800637 -0.148492 C 11.681349 16.469626 8.384935 -0.114306 C 6.229448 5.382707 5.952855 -0.121518 C 6.156395 6.034509 4.791748 -0.160222 C 4.911174 6.608447 4.242408 0.179545 C 3.729868 6.560723 4.889131 -0.200424 C 2.560326 7.105776 4.304833 0.102031 C 3.749343 7.591802 2.449560 0.085427 C 4.926955 7.139685 2.943966 -0.185901 C 5.664769 12.326474 10.971830 0.548762 C 4.890237 11.233857 11.543644 -0.010205 C 4.445668 10.274364 10.624747 -0.110093 C 3.710073 9.201842 11.094183 -0.148056 C 3.409628 9.061183 12.427583 0.129820 C 2.345308 3.719920 0.826508 -0.141150 C 3.118490 4.799978 0.359568 -0.081674 C 1.092641 1.676601 0.426987 -0.114636 C 2.208770 6.888508 12.205350 -0.167118 C 3.011158 12.061483 0.257191 0.178315 C 4.386375 17.231946 11.960643 -0.190534 C 10.842722 9.843597 -0.007491 0.095744 C 10.543876 10.937469 2.005093 0.067158 C 11.190775 12.003713 1.543148 -0.190550 C 8.121470 9.445483 4.204953 0.575606 C 6.979592 10.053329 4.809227 -0.027555 C 6.960175 10.484096 6.127645 -0.105516 C 5.812419 10.990216 6.696962 -0.147640 C 4.650093 11.104502 5.970334 0.136566 C 4.674684 10.669967 4.684377 -0.148081 C 5.777515 10.190220 4.100079 -0.114359 C 3.418281 11.662113 6.532159 -0.120887 C 3.345229 12.313915 7.693266 -0.159403 C 10.815007 12.887853 8.242606 0.179575 C 9.633702 12.840129 7.595883 -0.202083 C 8.464160 13.385182 8.180181 0.103980 C 9.653177 13.871208 10.035454 0.084664 C 10.830789 13.419091 9.541048 -0.184267 C 8.475935 6.047068 1.513184 0.551471 C 7.701403 4.954451 0.941370 -0.011735 C 7.256834 3.994958 1.860267 -0.108275 C 6.521239 2.922436 1.390831 -0.147863 C 6.220794 2.781777 0.057431 0.129961 C 8.249142 9.999326 11.658506 -0.139441 C 9.022324 11.079384 12.125446 -0.081975 C 6.996475 7.956007 12.058027 -0.113552 C 5.019936 0.609102 0.279664 -0.167376 C 8.914992 18.340889 12.227823 0.179914 C 7.197541 10.952540 0.524371 -0.194631 C 6.485222 9.843597 0.007491 0.096100 C 7.732710 17.216875 10.479921 0.071088 C 5.286942 5.724307 10.941866 -0.192376 N 2.592835 7.648317 3.061325 -0.225398 N 10.389682 9.794617 1.275968 -0.229592 N 8.496669 13.927723 9.423689 -0.226572 N 7.578516 16.074023 11.209046 -0.229951 O 5.204058 15.360683 9.491108 -0.566784 O 6.375416 15.675909 7.640829 -0.596710 O 6.040855 13.329923 11.770871 -0.585836 O 5.945956 12.442015 9.775766 -0.528025 O 8.015224 9.081277 2.993906 -0.565699 O 9.186583 9.396503 4.844185 -0.595984 O 8.852021 7.050517 0.714143 -0.586834 O 8.757122 6.162609 2.709248 -0.529457 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 6.767301 14.472524 10.268425 0.753164 102.109142 0.20352311E+04 0.66211429E+05 18.116716 14.968179 0.316330 1.945937 0.996566 48.762866 135.079785 0.456070 0.412815 -1.133688 -0.095591 -0.038258 -0.007936 0.103268 -0.006694 0.024191 -0.035099 -0.008438 0.171522 -0.040143 -0.035810 0.075953 21.759989 24.506476 2.234774 0.253848 26.195827 -0.606083 14.577665 0.000001 2 Zn 9.578467 8.193118 2.216589 0.753003 102.106332 0.20348300E+04 0.66197038E+05 18.120391 14.969339 0.313310 1.945301 0.996639 48.763088 135.091831 0.455919 0.412960 -1.133555 -0.095690 -0.038319 0.008030 0.103390 -0.006454 -0.024577 0.034159 -0.008952 0.171660 -0.040358 -0.035197 0.075556 21.766818 24.511958 2.239459 -0.252418 26.208828 0.606782 14.579667 0.000000 3 H 1.832622 4.150687 5.847981 0.108962 1.223334 0.92073677E+01 0.92955844E+02 1.833902 1.732549 -1.119172 2.342530 0.996587 3.568623 9.897067 0.496247 1.222551 -0.722228 0.029449 -0.002448 -0.021870 0.036764 -0.001937 -0.008311 -0.002135 0.010975 0.031477 -0.011776 -0.003388 0.015164 1.855571 2.223549 -0.030077 -0.385183 1.474381 -0.108516 1.868782 -0.000003 4 H 8.634864 4.979569 4.896622 0.112307 1.044377 0.71209150E+01 0.68383119E+02 1.731181 1.578951 -1.205457 2.300217 0.995792 3.673548 10.408486 0.485803 1.312903 -0.699457 0.002096 0.011722 -0.030900 0.033115 -0.005696 -0.002442 -0.001735 0.013760 -0.002243 -0.009281 -0.000317 0.009598 1.822840 1.542940 -0.084527 0.113630 1.453213 -0.382443 2.472367 -0.000001 5 H 6.701810 4.430749 8.300037 0.102447 0.991220 0.70741772E+01 0.67891015E+02 1.683702 1.585359 -0.983105 2.402851 0.997400 3.640010 10.344215 0.479026 1.332326 -0.696191 -0.026375 -0.003523 0.015261 0.030675 -0.005083 -0.000418 -0.007851 0.019454 0.010316 -0.015808 0.005978 0.009830 1.718487 2.035195 -0.080341 -0.415354 1.345123 -0.044783 1.775143 -0.000003 6 H 11.650307 16.219706 9.278862 0.099922 1.049549 0.76380356E+01 0.74933292E+02 1.762740 1.656839 -1.227906 2.285761 0.994661 3.822349 11.084663 0.463237 1.347753 -0.692226 -0.002949 -0.007823 0.035262 0.036240 -0.003532 -0.005998 -0.004275 0.016464 0.041638 -0.016886 0.000374 0.016512 1.822625 1.555609 -0.031842 0.085914 1.513182 -0.276779 2.399083 -0.000000 7 H 5.445264 5.277213 6.439770 0.113878 1.012277 0.74526143E+01 0.71978395E+02 1.669362 1.597142 -1.049021 2.387135 0.996853 3.501752 9.767485 0.494086 1.283541 -0.707423 -0.030551 -0.005796 0.015096 0.034567 -0.002975 -0.002671 -0.004574 0.011565 0.006873 -0.009804 0.003423 0.006381 1.689444 2.009941 -0.042108 -0.191818 1.362832 -0.186893 1.695559 -0.000005 8 H 6.938161 6.133724 4.294845 0.121948 0.915725 0.66220032E+01 0.63294048E+02 1.672928 1.591153 -1.288052 2.272581 0.993957 3.798505 11.220023 0.446958 1.433724 -0.675081 0.031312 0.005095 -0.012917 0.034253 0.000380 0.004120 -0.006907 0.010081 -0.002590 -0.010409 0.002115 0.008294 1.712342 1.985034 -0.065135 -0.268544 1.419874 -0.123338 1.732117 -0.000002 9 H 3.682125 6.165121 5.730621 0.130649 1.067703 0.76920630E+01 0.74392596E+02 1.692527 1.598000 -1.015777 2.410567 0.997685 3.335525 9.113410 0.508718 1.244922 -0.717524 0.000508 -0.015388 0.030274 0.033964 -0.003874 -0.003585 -0.006121 0.013570 0.022582 -0.013790 0.003542 0.010248 1.722089 1.573007 -0.033029 0.014933 1.512075 -0.414249 2.081185 -0.000004 10 H 1.759502 7.091961 4.779263 0.102834 1.199010 0.86842409E+01 0.87237242E+02 1.878974 1.733212 -1.186981 2.319493 0.995209 3.654847 10.433801 0.470038 1.297188 -0.704791 -0.042034 -0.001040 0.027567 0.050278 0.000114 -0.006124 -0.005434 0.023748 0.021450 -0.016754 0.002388 0.014366 1.946120 2.533710 -0.017798 -0.438355 1.546758 -0.072069 1.757891 -0.000001 11 H 3.763799 7.898237 1.570615 0.076274 1.079766 0.78179417E+01 0.77312529E+02 1.808123 1.683070 -1.256467 2.259156 0.994755 3.979416 11.668181 0.455832 1.358762 -0.689331 0.004345 0.010873 -0.040907 0.042549 0.002927 -0.002169 -0.010035 0.017218 0.011579 -0.015808 0.004463 0.011345 1.877861 1.532625 -0.046862 0.043820 1.649153 -0.328143 2.451804 0.000003 12 H 5.710435 7.178617 2.444566 0.137195 0.870983 0.60761218E+01 0.56580630E+02 1.596508 1.511993 -1.079747 2.387102 0.996529 3.492688 10.031589 0.466187 1.410927 -0.680907 0.032004 0.002104 -0.018224 0.036889 -0.004690 -0.004858 -0.008409 0.021942 0.014846 -0.018137 0.006186 0.011952 1.636910 1.955619 -0.004406 -0.306739 1.373556 -0.030423 1.581555 0.000001 13 H 4.640380 10.357252 9.720832 0.117036 1.037331 0.74700707E+01 0.72208483E+02 1.695904 1.599423 -1.085828 2.363991 0.997144 3.519020 9.828403 0.493411 1.284202 -0.707144 0.006100 0.000256 -0.038715 0.039193 0.004749 -0.001925 0.007694 -0.008756 0.038836 -0.013911 -0.002273 0.016184 1.728655 1.408135 0.080522 -0.192974 1.501301 -0.225555 2.276529 -0.000005 14 H 3.412288 8.558830 10.492406 0.111599 1.041855 0.76837923E+01 0.73662112E+02 1.612370 1.556840 -0.797804 2.496647 0.999539 3.247233 8.590730 0.540124 1.182888 -0.732973 -0.012246 -0.021643 -0.024935 0.035216 0.011040 -0.001018 0.005471 -0.008439 0.039302 -0.018865 0.003735 0.015130 1.615340 1.420329 0.247622 0.083712 1.874349 0.226035 1.551342 -0.000008 15 H 2.159930 3.639544 1.732920 0.119894 1.004766 0.75045175E+01 0.71821336E+02 1.604503 1.564820 -0.768782 2.519746 0.999788 3.215761 8.617751 0.523044 1.223594 -0.723751 -0.007668 0.000023 0.037343 0.038122 0.010730 -0.002677 0.000773 -0.009551 0.038247 -0.018348 0.005286 0.013062 1.592016 1.405656 0.064836 -0.159135 1.416628 -0.001458 1.953765 -0.000005 16 H 3.473287 5.409080 0.966340 0.111249 0.969170 0.69486643E+01 0.66765076E+02 1.694209 1.598637 -1.107667 2.349421 0.996777 3.709550 10.744647 0.462199 1.379207 -0.686307 0.012868 0.021624 0.022301 0.033623 0.005651 -0.001700 0.001512 -0.002092 0.027060 -0.010522 0.001236 0.009285 1.742925 1.517324 0.303299 0.211874 1.909271 0.454077 1.802180 0.000000 17 H 0.862284 1.696696 1.325908 0.107035 1.075223 0.85504881E+01 0.85063402E+02 1.712337 1.691957 -1.040231 2.383387 0.997026 3.527491 9.832325 0.490383 1.255507 -0.714726 -0.008449 -0.000849 0.033617 0.034673 0.007440 -0.001579 0.000878 -0.008181 0.035397 -0.014514 0.002591 0.011923 1.699759 1.554632 0.148102 -0.219556 1.669737 -0.027229 1.874909 -0.000006 18 H 2.411239 6.868414 11.298938 0.113898 1.049338 0.83047821E+01 0.82059975E+02 1.688887 1.671542 -1.036277 2.388117 0.997362 3.482709 9.690403 0.491321 1.261646 -0.713498 0.004686 0.003339 -0.034465 0.034942 0.008894 0.000030 0.001359 -0.010624 0.038216 -0.016743 0.003830 0.012913 1.675228 1.513824 0.126956 -0.192514 1.665714 0.001428 1.846145 -0.000004 19 H 4.734581 17.205572 11.099177 0.128768 1.010098 0.74501044E+01 0.72721327E+02 1.728420 1.646601 -1.300501 2.269609 0.994235 3.702268 10.750602 0.459792 1.364727 -0.689252 0.014611 0.001647 -0.032578 0.035742 0.007383 -0.006772 -0.005998 -0.009546 0.022224 -0.013071 -0.001959 0.015029 1.754529 1.574682 0.029503 -0.281872 1.531292 0.178230 2.157614 -0.000000 20 H 12.223682 15.398359 11.915697 0.104813 0.946063 0.65336980E+01 0.61621559E+02 1.653141 1.539135 -0.992864 2.412673 0.997563 3.546816 10.072467 0.477647 1.359645 -0.690968 -0.008872 -0.037293 -0.032041 0.049961 0.009831 -0.000498 0.007769 -0.014451 0.012415 -0.015161 0.000516 0.014645 1.727052 1.405829 0.208963 0.109706 2.005976 0.429293 1.769352 0.000001 21 H 10.182148 10.972634 2.861565 0.100032 1.131278 0.82225060E+01 0.81326705E+02 1.796489 1.677508 -1.039406 2.382171 0.997385 3.574746 10.064793 0.482526 1.283384 -0.707997 -0.018456 0.008487 0.041734 0.046415 0.001733 -0.008787 0.013179 -0.012616 0.016199 -0.016543 -0.002231 0.018774 1.846270 1.692551 0.098324 -0.403315 1.509068 -0.120637 2.337190 -0.000003 22 H 11.290703 12.742171 2.099979 0.123369 1.011616 0.74194878E+01 0.71009390E+02 1.626001 1.564703 -0.848667 2.481814 0.999235 3.279223 8.870834 0.517181 1.237432 -0.719647 0.005251 0.025358 0.020872 0.033260 0.007755 -0.007529 0.007752 -0.010632 0.027376 -0.017938 0.003839 0.014098 1.635432 1.370460 0.134445 0.018422 1.989348 0.234735 1.546488 -0.000008 23 H 7.736455 10.430093 6.637033 0.108393 1.223897 0.92121283E+01 0.93006360E+02 1.833599 1.732330 -1.114867 2.343775 0.996479 3.569768 9.897048 0.496616 1.221611 -0.722441 0.029920 -0.002310 0.022284 0.037378 -0.001991 0.008069 0.002276 0.011007 0.031232 -0.011807 -0.003112 0.014919 1.855231 2.223028 -0.030085 0.384957 1.474204 0.108505 1.868462 -0.000003 24 H 5.823698 11.258975 7.588392 0.113084 1.045749 0.71333261E+01 0.68545238E+02 1.733863 1.581166 -1.214172 2.296237 0.995661 3.677832 10.430401 0.484984 1.314298 -0.699138 0.001840 0.011673 0.030429 0.032643 -0.005699 0.002492 0.001677 0.013912 -0.001674 -0.009388 -0.000206 0.009594 1.825825 1.545200 -0.084702 -0.113889 1.455260 0.383460 2.477014 -0.000001 25 H 3.890644 10.710155 4.184977 0.102038 0.992108 0.70843614E+01 0.68045296E+02 1.688130 1.589130 -0.993526 2.398613 0.997254 3.647376 10.385445 0.477045 1.336748 -0.695286 -0.026399 -0.003669 -0.015331 0.030747 -0.005137 0.000415 0.007951 0.019310 0.009572 -0.015769 0.005850 0.009919 1.723160 2.041393 -0.080653 0.417503 1.348008 0.044943 1.780078 -0.000003 26 H 5.746474 9.940300 3.206152 0.100185 1.050150 0.76426859E+01 0.74979722E+02 1.762195 1.656388 -1.231404 2.284013 0.994527 3.821946 11.078437 0.463766 1.346200 -0.692524 -0.002908 -0.007687 -0.034969 0.035922 -0.003667 0.005927 0.004252 0.016659 0.041730 -0.017032 0.000541 0.016490 1.822012 1.555081 -0.031813 -0.085893 1.512714 0.276653 2.398241 -0.000000 27 H 11.349098 11.556619 6.045244 0.112804 1.013499 0.74609165E+01 0.72048205E+02 1.667591 1.595581 -1.036876 2.391227 0.996979 3.501715 9.753215 0.495677 1.279607 -0.708266 -0.030818 -0.005917 -0.015448 0.034977 -0.003074 0.002715 0.004624 0.011929 0.006304 -0.009972 0.003401 0.006571 1.687594 2.007508 -0.042017 0.191466 1.361570 0.186545 1.693703 -0.000005 28 H 4.126994 12.413130 8.190169 0.121358 0.915142 0.66157748E+01 0.63211138E+02 1.671512 1.589891 -1.276169 2.277435 0.994110 3.794764 11.201977 0.447412 1.432800 -0.675280 0.031451 0.004947 0.013168 0.034454 0.000562 -0.004177 0.007061 0.009850 -0.002833 -0.010566 0.002312 0.008254 1.710856 1.983243 -0.065064 0.268138 1.418775 0.123176 1.730549 -0.000002 29 H 9.585959 12.444527 6.754393 0.130711 1.065505 0.76713794E+01 0.74117740E+02 1.687493 1.593751 -1.005078 2.414550 0.997774 3.331887 9.088904 0.510574 1.241648 -0.718238 0.000439 -0.015185 -0.030373 0.033960 -0.003711 0.003506 0.006270 0.013658 0.022098 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-0.766278 2.519646 0.999781 3.217117 8.608841 0.524890 1.219507 -0.724659 -0.007689 -0.000348 -0.037562 0.038342 0.010804 0.002706 -0.000855 -0.009536 0.038859 -0.018523 0.005260 0.013263 1.590145 1.404006 0.064689 0.158937 1.414895 0.001539 1.951535 -0.000005 36 H 9.377121 11.688486 11.518674 0.111046 0.969821 0.69525361E+01 0.66782600E+02 1.691775 1.596616 -1.080552 2.360563 0.997004 3.706098 10.717867 0.463764 1.374957 -0.687135 0.012935 0.021893 -0.022504 0.033956 0.005738 0.001747 -0.001315 -0.001939 0.027032 -0.010568 0.001312 0.009256 1.740275 1.515321 0.302391 -0.211182 1.906121 -0.452699 1.799382 0.000000 37 H 6.766118 7.976102 11.159106 0.105899 1.078060 0.85787437E+01 0.85410702E+02 1.715046 1.694505 -1.043240 2.381841 0.996921 3.532111 9.847432 0.490145 1.255143 -0.714813 -0.008466 -0.000786 -0.033993 0.035040 0.007540 0.001521 -0.000839 -0.008308 0.035348 -0.014614 0.002717 0.011897 1.702439 1.556851 0.148405 0.220209 1.672168 0.027302 1.878298 -0.000006 38 H 5.222405 0.589008 1.186076 0.114114 1.047990 0.82900775E+01 0.81873767E+02 1.687018 1.669723 -1.037114 2.387586 0.997341 3.480012 9.678694 0.491766 1.261135 -0.713611 0.004560 0.003372 0.034193 0.034660 0.008948 0.000152 -0.001299 -0.010441 0.038808 -0.016848 0.003771 0.013077 1.673361 1.512214 0.126695 0.192225 1.663759 -0.001414 1.844110 -0.000003 39 H 7.545747 10.926166 1.385837 0.131034 1.005358 0.74121633E+01 0.72305752E+02 1.727870 1.646266 -1.311214 2.266437 0.994147 3.698301 10.758583 0.457923 1.371154 -0.687995 0.014366 0.002013 0.031554 0.034728 0.007166 0.006767 0.005961 -0.009334 0.022754 -0.012931 -0.002031 0.014962 1.753918 1.574348 0.029578 0.281452 1.531110 -0.178087 2.156296 -0.000000 40 H 6.319848 9.118953 0.569317 0.104391 0.943475 0.65160719E+01 0.61474899E+02 1.657348 1.542668 -1.017359 2.404082 0.997179 3.553758 10.126611 0.474028 1.369589 -0.689025 -0.008832 -0.037246 0.031949 0.049860 0.009895 0.000361 -0.007682 -0.014571 0.012535 -0.015192 0.000516 0.014676 1.731684 1.408954 0.209934 -0.110208 2.011944 -0.431359 1.774154 0.000001 41 H 7.370982 17.252040 9.623449 0.098638 1.133542 0.82392538E+01 0.81506054E+02 1.796244 1.677130 -1.034094 2.383536 0.997482 3.576814 10.060264 0.483645 1.280198 -0.708678 -0.018505 0.008776 -0.042353 0.047045 0.001828 0.008774 -0.013076 -0.012064 0.016591 -0.016456 -0.002143 0.018599 1.846063 1.692146 0.098227 0.403566 1.508569 0.120552 2.337473 -0.000003 42 H 5.386869 6.462765 10.385035 0.123490 1.011699 0.74180873E+01 0.70966462E+02 1.623166 1.562176 -0.837667 2.485700 0.999363 3.278742 8.857014 0.518974 1.233670 -0.720461 0.005296 0.025333 -0.020879 0.033253 0.007706 0.007535 -0.007867 -0.010814 0.027024 -0.017945 0.003813 0.014132 1.632519 1.368426 0.134022 -0.018331 1.985215 -0.233918 1.543915 -0.000008 43 C 5.310304 15.724889 8.280061 0.577289 23.574700 0.24772667E+03 0.51264926E+04 7.593719 5.581884 0.035835 2.062610 0.999781 22.592616 63.587956 0.627536 0.471650 -1.018214 0.034730 -0.040846 0.035540 0.064324 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1.986134 0.999150 29.476727 85.866612 0.606215 0.427718 -1.053608 0.016059 -0.002180 0.016495 0.023124 0.001678 0.003922 -0.012429 -0.035937 0.035314 -0.024559 0.000151 0.024408 10.953415 13.854082 -3.242540 1.947143 6.645829 -3.096356 12.360332 -0.000011 47 C 7.461260 4.825096 6.514680 0.135227 34.454685 0.36737937E+03 0.82497851E+04 9.316851 6.430590 -0.077334 1.999085 0.999236 25.347642 70.343480 0.646190 0.422103 -1.064620 -0.009528 0.006845 -0.007215 0.013773 -0.006651 0.011416 -0.018497 0.029859 -0.030109 -0.028731 0.000363 0.028367 11.878556 14.080827 -4.418813 3.797270 7.626386 -4.590661 13.928455 -0.000009 48 C 7.485850 4.390561 7.800637 -0.148492 34.365019 0.41539431E+03 0.97025849E+04 9.285357 6.857206 0.119243 2.015135 0.999547 29.433976 85.698880 0.617752 0.424488 -1.053951 0.022613 -0.020805 0.000091 0.030727 0.010141 -0.018549 0.004390 0.014919 -0.060286 -0.029711 0.002101 0.027609 11.041174 12.124151 -3.054110 2.497280 7.145136 -4.098105 13.854236 -0.000013 49 C 11.681349 16.469626 8.384935 -0.114306 33.558686 0.44198933E+03 0.10505236E+05 9.211592 7.139137 -0.089157 1.939107 0.999654 30.072602 88.877055 0.595938 0.432425 -1.047079 -0.004573 0.003697 -0.029741 0.030317 0.010064 -0.004739 0.004065 -0.021880 0.058935 -0.025460 0.004777 0.020683 10.566988 13.860436 -3.097114 1.892653 6.625327 -2.569482 11.215201 -0.000005 50 C 6.229448 5.382707 5.952855 -0.121518 39.355003 0.42534870E+03 0.99433572E+04 10.110219 6.871572 0.175925 2.031319 0.999730 29.059445 83.248176 0.629390 0.416292 -1.064503 0.017795 -0.014323 0.010068 0.024964 0.013396 -0.015455 0.014968 0.004941 -0.022201 -0.030143 0.012223 0.017919 13.196796 14.736923 -5.351664 6.171135 9.673467 -6.532188 15.179999 -0.000017 51 C 6.156395 6.034509 4.791748 -0.160222 41.904751 0.47485349E+03 0.11445234E+05 10.683628 7.375454 -0.038203 1.964352 0.998423 30.071299 88.348935 0.591551 0.429585 -1.052957 -0.012784 0.014658 -0.008741 0.021323 0.005635 -0.004912 0.001724 0.016530 -0.040442 -0.014861 -0.002460 0.017321 13.852258 15.967446 -5.700509 5.966805 10.289437 -6.341345 15.299891 -0.000010 52 C 4.911174 6.608447 4.242408 0.179545 31.745783 0.37108737E+03 0.83722558E+04 8.920807 6.532514 -0.089735 1.997868 0.999237 25.260197 70.768367 0.629541 0.431237 -1.056628 0.013520 0.002980 0.009681 0.016893 0.000364 0.004736 -0.006358 0.006585 -0.008604 -0.009744 0.001908 0.007836 10.931662 14.691402 -3.709028 2.980224 7.194399 -3.509785 10.909185 -0.000009 53 C 3.729868 6.560723 4.889131 -0.200424 32.378150 0.43313484E+03 0.10165754E+05 8.795247 6.925324 0.238215 2.052833 0.999668 29.397722 84.232228 0.628494 0.415230 -1.065775 -0.004287 0.000949 0.002269 0.004943 -0.002038 0.012318 -0.005187 -0.031524 0.046340 -0.027063 0.005729 0.021334 9.905298 14.239572 -2.399728 1.042383 6.290728 -2.481028 9.185594 -0.000012 54 C 2.560326 7.105776 4.304833 0.102031 27.012886 0.34880156E+03 0.77856188E+04 7.958066 6.319949 0.120535 2.054134 0.999644 26.208347 74.180047 0.639015 0.429418 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0.57530671E+04 7.805774 5.833846 -0.078963 2.018336 0.999586 23.132338 65.498182 0.617146 0.469224 -1.021069 0.028978 0.051612 -0.014442 0.060927 -0.051993 0.029357 0.002546 0.060907 -0.086291 -0.057498 -0.022632 0.080130 9.391765 7.256667 4.410816 -1.818867 11.975711 -2.158842 8.942916 -0.000004 58 C 4.890237 11.233857 11.543644 -0.010205 33.513333 0.42269487E+03 0.98574614E+04 9.134268 6.928081 -0.083030 1.988663 0.999214 27.142229 77.445912 0.616791 0.425824 -1.059399 -0.032652 -0.029138 0.015164 0.046316 -0.005097 0.009058 0.011106 -0.003818 -0.028913 -0.019965 0.007586 0.012379 10.840711 8.330238 5.264695 -2.064633 13.517878 -2.420690 10.674016 -0.000002 59 C 4.445668 10.274364 10.624747 -0.110093 32.142431 0.44137094E+03 0.10446471E+05 8.885940 7.085925 0.114754 2.011227 0.999748 29.434992 85.722222 0.606624 0.426600 -1.054698 -0.010070 -0.000632 0.019301 0.021779 -0.017503 -0.000254 0.007108 0.015450 0.043795 -0.027248 0.009195 0.018053 10.009652 7.618366 4.463258 -1.238498 12.750773 -1.594945 9.659817 -0.000012 60 C 3.710073 9.201842 11.094183 -0.148056 30.654017 0.43054591E+03 0.10120218E+05 8.585281 6.980965 0.119325 2.014600 0.999531 29.420816 85.193895 0.613893 0.424466 -1.056750 0.002755 0.019405 -0.001808 0.019683 0.007907 0.014311 0.020892 -0.011793 -0.004519 -0.021831 -0.008651 0.030482 9.582512 7.641508 4.338630 -2.042794 12.261070 -2.186734 8.844956 -0.000011 61 C 3.409628 9.061183 12.427583 0.129820 32.342635 0.38822218E+03 0.88771785E+04 9.071895 6.695598 -0.240894 1.945508 0.999384 26.019829 73.900921 0.618560 0.433042 -1.053274 -0.011130 -0.007437 -0.004512 0.014126 0.021628 -0.011314 -0.008765 -0.023586 -0.000819 -0.025754 -0.004851 0.030606 11.253825 9.382776 6.720869 -1.629968 16.111263 -1.206655 8.267436 -0.000007 62 C 2.345308 3.719920 0.826508 -0.141150 30.891785 0.43550743E+03 0.10260620E+05 8.643214 7.017720 0.181912 2.038023 0.999476 29.267545 84.697730 0.613056 0.424060 -1.057577 0.011907 0.030603 -0.007863 0.033767 -0.007740 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0.54143311E+03 0.13021445E+05 8.442413 7.224217 0.439348 2.209284 0.995280 26.955996 70.564905 0.704569 0.361466 -1.138553 -0.005529 0.021204 0.016793 0.027607 -0.034324 -0.009112 -0.033529 0.059533 0.088364 -0.071805 0.028477 0.043327 9.308029 7.494183 1.867305 -1.727674 8.167551 -1.434081 12.262353 -0.000006 107 O 8.015224 9.081277 2.993906 -0.565699 40.388912 0.61551764E+03 0.15296048E+05 9.376493 7.698702 0.159066 2.108776 0.993835 27.783228 74.098533 0.682561 0.361099 -1.138055 0.023591 -0.001228 0.034262 0.041617 -0.008723 -0.022254 0.017863 -0.060672 0.131016 -0.057435 0.001023 0.056412 10.828711 9.799336 -2.044788 -3.227340 8.224077 3.260647 14.462719 -0.000001 108 O 9.186583 9.396503 4.844185 -0.595984 31.355760 0.48880188E+03 0.11445537E+05 7.720142 6.736602 1.026859 2.361063 0.999474 27.878355 71.735688 0.751316 0.348161 -1.150623 -0.025107 -0.008732 -0.010901 0.028730 0.024296 0.050754 -0.045951 -0.014868 -0.179481 -0.103209 0.046271 0.056938 8.258318 12.069021 -1.273374 1.613282 5.656796 0.440011 7.049136 -0.000011 109 O 8.852021 7.050517 0.714143 -0.586834 36.744854 0.60736920E+03 0.14963844E+05 8.648080 7.516285 0.715918 2.279448 0.996488 27.824571 72.621265 0.712739 0.348807 -1.154050 -0.003632 -0.006646 0.025928 0.027011 0.031586 -0.025144 -0.037612 -0.074447 -0.069481 -0.049760 -0.029668 0.079428 9.718485 7.271496 3.238479 -0.126030 12.791548 -1.314159 9.092411 -0.000001 110 O 8.757122 6.162609 2.709248 -0.529457 34.704156 0.54306566E+03 0.13071646E+05 8.458558 7.237547 0.434033 2.207301 0.995190 26.984914 70.689661 0.703504 0.361711 -1.138264 -0.005070 0.021140 -0.015701 0.026817 -0.034298 0.008724 0.033193 0.059174 0.086677 -0.071202 0.028296 0.042907 9.326227 7.508857 1.872304 1.729920 8.184985 1.436259 12.284840 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000532 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= 14393 The rms potential error without charges in kcal/mol is= 4.39133 The rms potential error with partial charges in kcal/mol is= 0.52551 The RRMSE value at monopole order= 0.11967 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53763 The RRMSE value at monopole order with cloud penetration is= 0.12243 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28828 The RRMSE value at dipole order= 0.06565 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28709 The RRMSE value at dipole order with cloud penetration= 0.06538 ****************************************************** 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.