180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.993800 0.000000 0.000000 }, { -2.851656 12.776428 0.000000 }, { 0.000000 0.000000 22.318000 }] Zn 2.580297 1.652248 18.441810 0.840926 Zn 2.861848 1.993506 21.354978 0.841636 Zn 7.561847 11.124180 7.282810 0.840926 Zn 7.280296 10.782922 10.195978 0.841636 H -1.300936 12.564339 16.272054 0.103399 H -1.322081 12.437853 13.988922 0.148408 H 3.232485 3.314205 13.826001 0.149363 H 3.276061 3.305262 16.156000 0.102562 H 5.735696 1.471845 9.985073 0.130189 H 5.791039 1.643049 7.630524 0.130812 H 12.312444 1.783589 7.487689 0.124372 H 12.250892 1.663491 9.844470 0.126731 H 3.138924 3.826540 3.709252 0.149240 H 3.256505 3.899366 1.354703 0.108215 H 2.253192 0.075381 1.151609 0.106617 H -0.768182 12.721489 3.506158 0.152833 H 1.825219 5.718729 17.535253 0.111979 H 1.285234 7.975046 17.227264 0.120118 H 2.067374 6.246396 21.514552 0.115620 H 0.725250 10.204533 18.240501 0.126305 H 0.971173 10.686204 22.251046 0.116271 H 1.498673 8.456718 0.194167 0.116537 H 11.326492 1.625162 18.278442 0.123363 H 9.379942 1.957349 0.232107 0.119929 H 11.677935 1.791255 -0.008927 0.114944 H 9.069826 1.804032 17.233960 0.118079 H 6.742327 1.950961 17.468299 0.124909 H 7.120708 2.095334 21.510088 0.127927 H 11.443080 0.212089 5.113054 0.103400 H 11.464225 0.338575 2.829922 0.148408 H 6.909659 9.462223 2.667001 0.149363 H 6.866083 9.471166 4.997000 0.102562 H 4.406448 11.304583 21.144073 0.130189 H 4.351105 11.133379 18.789524 0.130812 H -2.170300 10.992839 18.646689 0.124372 H -2.108748 11.112937 21.003470 0.126731 H 7.003220 8.949888 14.868252 0.149240 H 6.885639 8.877062 12.513703 0.108215 H 7.888952 12.701047 12.310609 0.106617 H 10.910326 0.054939 14.665158 0.152833 H 8.316925 7.057699 6.376253 0.111979 H 8.856910 4.801382 6.068264 0.120118 H 8.074770 6.530032 10.355552 0.115620 H 9.416894 2.571895 7.081501 0.126305 H 9.170971 2.090224 11.092046 0.116271 H 8.643471 4.319710 11.353167 0.116537 H -1.184348 11.151266 7.119442 0.123363 H 0.762202 10.819079 11.391107 0.119929 H -1.535791 10.985173 11.150073 0.114944 H 1.072318 10.972396 6.074960 0.118079 H 3.399817 10.825467 6.309299 0.124909 H 3.021436 10.681094 10.351088 0.127927 C 1.909924 0.507224 15.766774 0.114851 C 1.891507 0.426733 14.420329 -0.200786 C 2.401613 1.465456 13.681157 0.254854 C 2.900789 2.570617 14.314765 -0.211735 C 2.903641 2.557841 15.701383 0.116962 C 1.205933 1.530616 11.578132 0.456695 C 1.266818 1.618773 10.104028 -0.063324 C 2.517583 1.632827 9.440291 0.029165 C 3.712819 1.563835 10.147325 -0.064147 C 3.709265 1.480788 11.634150 0.460496 C 4.926819 1.544670 9.492069 -0.068549 C 4.955949 1.635383 8.084472 -0.059820 C 3.793356 1.709486 7.364940 -0.061818 C 2.531626 1.697987 8.019081 0.024496 C 1.322223 1.760592 7.333472 -0.057572 C 0.128916 1.745260 7.983149 -0.053883 C 0.091611 1.673712 9.390968 -0.062754 C 1.338897 1.837250 5.841513 0.453254 C 3.831991 1.740149 5.916502 0.445858 C 2.652509 1.866636 3.791382 0.260561 C 2.969838 3.047178 3.192590 -0.207640 C 3.040831 3.084230 1.792359 0.111689 C 2.448233 0.843244 1.676975 0.127232 C 2.349222 0.751254 3.079438 -0.206495 C 2.337074 4.345263 19.722417 0.609569 C 1.999309 5.811997 19.577126 -0.018054 C 1.757839 6.300057 18.285137 -0.115663 C 1.419116 7.631360 18.102130 -0.157890 C 1.275118 8.486103 19.244811 0.079280 C 1.523591 7.972491 20.534792 0.085270 C 1.892102 6.606691 20.653524 -0.161056 C 0.892883 9.849348 19.105101 -0.165203 C 0.765172 10.642765 20.189086 -0.031451 C 1.029934 10.120209 21.490002 -0.115362 C 1.368277 8.808069 21.639310 -0.152094 C 0.364940 12.075002 20.028173 0.597861 C 0.192199 1.607275 20.118561 0.586342 C 11.690321 1.677545 20.261619 -0.017702 C 10.923878 1.694154 19.135676 -0.169284 C 9.515831 1.814253 19.259541 0.078984 C 8.954884 1.899855 20.555324 0.081163 C 9.766108 1.892189 21.683722 -0.147934 C 11.119772 1.788700 21.541334 -0.119968 C 8.680997 1.846194 18.099452 -0.159619 C 7.300014 1.938184 18.237377 -0.109211 C 6.736436 2.012287 19.519992 -0.021960 C 7.527188 2.014843 20.654416 -0.166244 C 5.241328 2.080002 19.684922 0.609592 C 8.232220 12.269204 4.607774 0.114851 C 8.250637 12.349695 3.261329 -0.200786 C 7.740531 11.310972 2.522157 0.254854 C 7.241355 10.205811 3.155765 -0.211735 C 7.238503 10.218587 4.542383 0.116961 C 8.936211 11.245812 0.419132 0.456695 C 8.875326 11.157655 21.263028 -0.063324 C 7.624561 11.143601 20.599291 0.029165 C 6.429325 11.212593 21.306325 -0.064147 C 6.432879 11.295640 0.475150 0.460496 C 5.215325 11.231758 20.651069 -0.068549 C 5.186195 11.141045 19.243472 -0.059820 C 6.348788 11.066942 18.523940 -0.061818 C 7.610518 11.078441 19.178081 0.024496 C 8.819921 11.015836 18.492472 -0.057572 C 10.013228 11.031168 19.142149 -0.053883 C 10.050533 11.102716 20.549968 -0.062755 C 8.803247 10.939178 17.000513 0.453254 C 6.310153 11.036279 17.075502 0.445858 C 7.489635 10.909792 14.950382 0.260561 C 7.172306 9.729250 14.351590 -0.207640 C 7.101313 9.692198 12.951359 0.111689 C 7.693911 11.933184 12.835975 0.127232 C 7.792922 12.025174 14.238438 -0.206495 C 7.805070 8.431165 8.563417 0.609569 C 8.142835 6.964431 8.418126 -0.018054 C 8.384305 6.476371 7.126137 -0.115663 C 8.723028 5.145068 6.943130 -0.157890 C 8.867026 4.290325 8.085811 0.079280 C 8.618553 4.803937 9.375792 0.085270 C 8.250042 6.169737 9.494524 -0.161056 C 9.249261 2.927080 7.946101 -0.165203 C 9.376972 2.133663 9.030086 -0.031451 C 9.112210 2.656219 10.331002 -0.115362 C 8.773867 3.968359 10.480310 -0.152094 C 9.777204 0.701426 8.869173 0.597861 C 9.949945 11.169153 8.959561 0.586342 C -1.548177 11.098883 9.102619 -0.017702 C -0.781734 11.082274 7.976676 -0.169284 C 0.626313 10.962175 8.100541 0.078984 C 1.187260 10.876573 9.396324 0.081163 C 0.376036 10.884239 10.524722 -0.147934 C -0.977628 10.987728 10.382334 -0.119968 C 1.461147 10.930234 6.940452 -0.159619 C 2.842130 10.838244 7.078377 -0.109211 C 3.405708 10.764141 8.360992 -0.021960 C 2.614956 10.761585 9.495416 -0.166244 C 4.900816 10.696426 8.525922 0.609592 N 2.419524 1.571501 16.423147 -0.190106 N 2.453427 1.407962 12.226470 -0.253113 N 2.592038 1.823196 5.247855 -0.243814 N 2.804256 1.972680 1.060105 -0.192830 N 7.722620 11.204927 5.264147 -0.190106 N 7.688717 11.368466 1.067470 -0.253113 N 7.550106 10.953232 16.406855 -0.243814 N 7.337888 10.803748 12.219105 -0.192830 O 0.175366 1.525506 12.200358 -0.429518 O 4.705379 1.401574 12.279810 -0.426097 O 0.322373 1.897300 5.166840 -0.450680 O 4.862684 1.738872 5.254773 -0.435034 O 4.802651 2.211600 20.823364 -0.543250 O 4.566876 1.945850 18.627272 -0.569994 O 0.650017 1.453958 18.958025 -0.551706 O 0.868312 1.690321 21.186031 -0.559195 O 3.151787 -0.026830 21.076226 -0.564698 O 0.091045 12.481293 18.876341 -0.557667 O 2.533101 3.921086 20.887416 -0.567111 O 2.341826 3.671945 18.695565 -0.553426 O 9.966778 11.250922 1.041358 -0.429518 O 5.436765 11.374854 1.120810 -0.426097 O 9.819771 10.879128 16.325840 -0.450680 O 5.279460 11.037556 16.413773 -0.435033 O 5.339493 10.564828 9.664364 -0.543250 O 5.575268 10.830578 7.468272 -0.569994 O 9.492127 11.322470 7.799025 -0.551706 O 9.273832 11.086107 10.027031 -0.559195 O 9.842013 0.026830 9.917226 -0.564698 O 10.051099 0.295135 7.717341 -0.557667 O 7.609043 8.855342 9.728416 -0.567111 O 7.800318 9.104483 7.536565 -0.553426 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 2.580297 1.652248 18.441810 0.840926 107.221886 0.19662603E+04 0.63380529E+05 18.613015 14.673676 0.282008 1.945360 0.996134 47.176957 129.830173 0.462725 0.410646 -1.135865 0.001628 -0.002506 -0.015021 0.015316 0.003987 -0.019464 -0.012243 -0.013050 -0.304604 -0.104922 0.044544 0.060378 24.304706 26.788982 -1.112935 -0.239954 22.629993 -0.477315 23.495142 0.000001 2 Zn 2.861848 1.993506 21.354978 0.841636 108.138013 0.19974780E+04 0.64613398E+05 18.578652 14.655410 0.276687 1.944211 0.996069 47.169050 129.856301 0.469592 0.403223 -1.141542 0.008714 0.004676 0.014798 0.017798 0.002924 -0.000331 -0.004568 -0.019228 -0.312605 -0.104328 0.042053 0.062275 24.139464 26.308561 -1.343166 -2.329479 22.518272 -1.466030 23.591560 0.000000 3 Zn 7.561847 11.124180 7.282810 0.840926 107.221886 0.19662604E+04 0.63380529E+05 18.613015 14.673676 0.282007 1.945360 0.996134 47.176957 129.830171 0.462725 0.410646 -1.135865 -0.001628 0.002506 -0.015021 0.015316 0.003987 0.019464 0.012243 -0.013050 -0.304604 -0.104922 0.044544 0.060378 24.304705 26.788982 -1.112935 0.239954 22.629992 0.477315 23.495142 0.000001 4 Zn 7.280296 10.782922 10.195978 0.841636 108.138010 0.19974779E+04 0.64613395E+05 18.578652 14.655410 0.276687 1.944211 0.996069 47.169049 129.856299 0.469592 0.403223 -1.141542 -0.008714 -0.004676 0.014798 0.017798 0.002924 0.000331 0.004568 -0.019228 -0.312605 -0.104328 0.042053 0.062275 24.139464 26.308560 -1.343166 2.329480 22.518272 1.466030 23.591560 0.000000 5 H -1.300936 12.564339 16.272054 0.103399 1.198680 0.82803291E+01 0.81976495E+02 1.856567 1.671605 -1.164677 2.323394 0.995339 3.632858 10.206515 0.488892 1.265468 -0.711059 -0.016934 -0.037653 0.023475 0.047493 0.005460 -0.003388 -0.000257 -0.020907 0.025607 -0.016479 0.006971 0.009508 1.981756 1.724778 0.427863 -0.333615 2.031135 -0.577096 2.189356 0.000001 6 H -1.322081 12.437853 13.988922 0.148408 1.064600 0.77706892E+01 0.75353441E+02 1.705065 1.619937 -0.858622 2.496103 0.999251 3.214141 8.796936 0.498763 1.266391 -0.714377 -0.014644 -0.031243 -0.015540 0.037843 0.009310 0.001316 0.005698 -0.022192 0.014033 -0.016848 0.001531 0.015317 1.733253 1.498892 0.294547 0.135983 1.837916 0.309904 1.862950 0.000001 7 H 3.232485 3.314205 13.826001 0.149363 1.039891 0.74441344E+01 0.70125602E+02 1.564046 1.497095 -0.864391 2.491844 0.999307 2.975472 7.562440 0.575875 1.129057 -0.748705 0.014447 0.029172 -0.018909 0.037647 0.011313 0.000320 -0.004937 -0.019924 0.016603 -0.018077 0.003597 0.014480 1.578058 1.330028 0.221857 -0.150350 1.740119 -0.253922 1.664026 -0.000002 8 H 3.276061 3.305262 16.156000 0.102562 1.308990 0.92489743E+01 0.92425395E+02 1.858565 1.688369 -0.960846 2.422693 0.997919 3.334996 8.866781 0.530318 1.155772 -0.740808 0.021945 0.038652 0.021895 0.049547 0.015792 0.002079 -0.000613 -0.020605 0.003515 -0.019657 0.001375 0.018281 1.966273 1.591970 0.324608 0.243060 2.197465 0.565305 2.109383 -0.000001 9 H 5.735696 1.471845 9.985073 0.130189 1.076821 0.78597499E+01 0.77140576E+02 1.765481 1.662231 -1.064719 2.385880 0.997236 3.501983 9.936647 0.473398 1.318273 -0.700769 0.037773 -0.006027 0.019203 0.042800 -0.005101 0.002582 -0.003558 0.026109 -0.009979 -0.013299 -0.002911 0.016210 1.824140 2.380792 0.014912 0.345186 1.396430 -0.007298 1.695199 0.000000 10 H 5.791039 1.643049 7.630524 0.130812 1.075519 0.78599232E+01 0.77069651E+02 1.760568 1.659983 -1.007727 2.412585 0.997745 3.462361 9.789255 0.475139 1.314681 -0.701912 0.039244 -0.001008 -0.017725 0.043073 -0.002835 -0.003746 -0.001310 0.026401 -0.011199 -0.012005 -0.004018 0.016022 1.818066 2.398135 0.075266 -0.305381 1.405511 -0.026775 1.650551 0.000000 11 H 12.312444 1.783589 7.487689 0.124372 1.149541 0.83845673E+01 0.84076120E+02 1.871549 1.735112 -1.321638 2.257942 0.993520 3.757952 10.966005 0.453637 1.346498 -0.693386 -0.035707 -0.000529 -0.019889 0.040876 -0.003278 0.006035 -0.000518 0.015352 -0.003973 -0.007798 -0.003979 0.011777 1.965226 2.595338 -0.054200 0.367740 1.470368 -0.016520 1.829972 0.000000 12 H 12.250892 1.663491 9.844470 0.126731 1.100501 0.80117462E+01 0.79732400E+02 1.845961 1.717600 -1.302375 2.269408 0.993662 3.763182 11.076768 0.445708 1.380855 -0.686413 -0.035744 -0.003182 0.017643 0.039988 0.000760 -0.004877 -0.000143 0.015570 -0.007362 -0.006598 -0.004241 0.010839 1.937628 2.619515 -0.035198 -0.327840 1.446502 -0.005146 1.746867 0.000000 13 H 3.138924 3.826540 3.709252 0.149240 1.046094 0.74877447E+01 0.70722746E+02 1.580327 1.509567 -0.809346 2.517711 0.999615 2.975232 7.600996 0.568215 1.141261 -0.745816 0.007806 0.031195 0.021095 0.038458 0.006627 -0.000486 0.005365 -0.026087 0.016491 -0.017513 0.002781 0.014732 1.597340 1.275938 0.145328 0.083435 1.847096 0.297817 1.668986 -0.000002 14 H 3.256505 3.899366 1.354703 0.108215 1.238471 0.86419737E+01 0.84593099E+02 1.765855 1.614209 -0.839930 2.482302 0.999241 3.209598 8.344279 0.553409 1.130675 -0.747644 0.012183 0.046213 -0.021693 0.052485 0.009416 -0.003113 0.000498 -0.032623 0.006317 -0.020326 0.002537 0.017788 1.852219 1.412785 0.210751 -0.115236 2.228861 -0.527299 1.915010 -0.000002 15 H 2.253192 0.075381 1.151609 0.106617 1.176256 0.81964330E+01 0.81105618E+02 1.848807 1.675174 -1.218353 2.304084 0.994777 3.634676 10.277654 0.482118 1.283886 -0.707045 -0.012801 -0.041845 -0.025516 0.050655 0.005536 0.002465 -0.000392 -0.030743 0.005629 -0.017596 0.002196 0.015400 1.969468 1.560222 0.198841 0.143649 2.107884 0.631294 2.240298 0.000001 16 H -0.768182 12.721489 3.506158 0.152833 1.053946 0.77259087E+01 0.74453146E+02 1.667829 1.597097 -0.819807 2.517483 0.999651 3.101091 8.329584 0.513367 1.238068 -0.721882 -0.012263 -0.032218 0.015445 0.037775 0.007723 -0.002431 -0.003338 -0.026135 0.012820 -0.017417 0.002908 0.014509 1.683256 1.428174 0.208986 -0.090766 1.851834 -0.286293 1.769760 0.000001 17 H 1.825219 5.718729 17.535253 0.111979 1.261194 0.91866374E+01 0.92011316E+02 1.825209 1.692628 -1.080788 2.356555 0.997528 3.451406 9.306413 0.522906 1.169493 -0.735704 0.000222 -0.022928 -0.033108 0.040272 -0.002066 0.002448 0.003959 -0.011452 0.056667 -0.015816 -0.003870 0.019686 1.903646 1.410820 -0.138022 -0.068959 2.270505 0.520420 2.029614 -0.000001 18 H 1.285234 7.975046 17.227264 0.120118 1.186927 0.87389306E+01 0.85742285E+02 1.709520 1.622306 -0.867554 2.468812 0.998959 3.202800 8.324023 0.552753 1.129375 -0.748198 -0.003771 0.012084 -0.036346 0.038487 -0.006764 0.001331 0.000976 -0.028396 0.039765 -0.022418 0.008999 0.013419 1.723511 1.388940 -0.095456 0.101168 1.707109 -0.274441 2.074483 -0.000000 19 H 2.067374 6.246396 21.514552 0.115620 1.246419 0.94771437E+01 0.95841579E+02 1.820090 1.727111 -1.235745 2.287152 0.996072 3.518638 9.591971 0.513139 1.180305 -0.732643 0.006146 -0.014000 0.033611 0.036925 -0.001740 0.002651 0.000025 -0.003919 0.042886 -0.010024 -0.004569 0.014593 1.857722 1.443769 -0.164846 0.143655 2.067064 -0.319983 2.062334 -0.000001 20 H 0.725250 10.204533 18.240501 0.126305 1.191332 0.90522344E+01 0.90890131E+02 1.804416 1.719375 -1.142372 2.339386 0.996874 3.442840 9.483832 0.498114 1.224663 -0.722807 -0.004982 0.014061 -0.034795 0.037858 -0.000649 0.001587 -0.001145 -0.003931 0.046458 -0.009890 -0.005761 0.015651 1.846140 1.583090 -0.201108 0.141209 1.924698 -0.292568 2.030633 0.000001 21 H 0.971173 10.686204 22.251046 0.116271 1.195724 0.86756190E+01 0.85915777E+02 1.785590 1.663805 -1.033488 2.383290 0.998029 3.396780 9.197079 0.516890 1.196563 -0.729318 0.000346 0.022068 0.034278 0.040769 -0.001682 0.002414 0.004256 -0.012561 0.056686 -0.016206 -0.003603 0.019809 1.860914 1.516945 -0.159931 -0.076148 2.064952 0.493280 2.000846 0.000001 22 H 1.498673 8.456718 0.194167 0.116537 1.184234 0.86790599E+01 0.84822564E+02 1.689422 1.602285 -0.862721 2.466366 0.998930 3.202048 8.246577 0.564975 1.109272 -0.753214 0.003325 -0.011684 0.032942 0.035111 -0.005785 0.000751 0.001678 -0.026822 0.037318 -0.020860 0.007900 0.012960 1.702576 1.374709 -0.091009 0.105605 1.672832 -0.258566 2.060188 -0.000001 23 H 11.326492 1.625162 18.278442 0.123363 1.192633 0.92932987E+01 0.94126945E+02 1.818801 1.754334 -1.122198 2.346905 0.996887 3.502996 9.759661 0.486941 1.241898 -0.718746 0.016885 0.000453 -0.035886 0.039662 0.000342 -0.002669 0.000058 0.004322 0.047252 -0.010066 -0.006011 0.016078 1.845740 1.952534 -0.024545 -0.309123 1.460295 0.060656 2.124390 0.000001 24 H 9.379942 1.957349 0.232107 0.119929 1.154998 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6.885639 8.877062 12.513703 0.108215 1.238471 0.86419758E+01 0.84593127E+02 1.765856 1.614209 -0.839930 2.482302 0.999241 3.209598 8.344280 0.553409 1.130675 -0.747644 -0.012183 -0.046213 -0.021693 0.052485 0.009416 0.003113 -0.000498 -0.032623 0.006317 -0.020326 0.002537 0.017788 1.852219 1.412785 0.210751 0.115236 2.228862 0.527299 1.915011 -0.000002 39 H 7.888952 12.701047 12.310609 0.106617 1.176257 0.81964377E+01 0.81105669E+02 1.848807 1.675174 -1.218353 2.304084 0.994777 3.634677 10.277654 0.482119 1.283885 -0.707045 0.012801 0.041845 -0.025516 0.050655 0.005536 -0.002465 0.000392 -0.030743 0.005629 -0.017596 0.002196 0.015400 1.969468 1.560222 0.198841 -0.143649 2.107884 -0.631294 2.240297 0.000001 40 H 10.910326 0.054939 14.665158 0.152833 1.053947 0.77259107E+01 0.74453174E+02 1.667830 1.597098 -0.819807 2.517483 0.999651 3.101091 8.329586 0.513367 1.238068 -0.721882 0.012263 0.032218 0.015445 0.037775 0.007723 0.002431 0.003338 -0.026135 0.012820 -0.017417 0.002908 0.014509 1.683257 1.428174 0.208986 0.090766 1.851835 0.286293 1.769761 0.000001 41 H 8.316925 7.057699 6.376253 0.111979 1.261194 0.91866374E+01 0.92011316E+02 1.825209 1.692628 -1.080789 2.356555 0.997528 3.451406 9.306413 0.522906 1.169493 -0.735704 -0.000222 0.022928 -0.033108 0.040272 -0.002066 -0.002448 -0.003959 -0.011452 0.056667 -0.015816 -0.003870 0.019686 1.903646 1.410820 -0.138022 0.068959 2.270505 -0.520420 2.029614 -0.000001 42 H 8.856910 4.801382 6.068264 0.120118 1.186927 0.87389306E+01 0.85742285E+02 1.709520 1.622306 -0.867554 2.468812 0.998959 3.202800 8.324023 0.552753 1.129375 -0.748198 0.003771 -0.012084 -0.036346 0.038487 -0.006764 -0.001331 -0.000976 -0.028396 0.039765 -0.022418 0.008999 0.013419 1.723511 1.388940 -0.095456 -0.101168 1.707109 0.274441 2.074483 -0.000000 43 H 8.074770 6.530032 10.355552 0.115620 1.246419 0.94771435E+01 0.95841573E+02 1.820090 1.727111 -1.235745 2.287152 0.996072 3.518638 9.591970 0.513139 1.180305 -0.732643 -0.006146 0.014000 0.033611 0.036925 -0.001740 -0.002651 -0.000025 -0.003919 0.042886 -0.010024 -0.004569 0.014593 1.857722 1.443769 -0.164846 -0.143655 2.067064 0.319983 2.062333 -0.000001 44 H 9.416894 2.571895 7.081501 0.126305 1.191332 0.90522345E+01 0.90890135E+02 1.804416 1.719375 -1.142372 2.339386 0.996874 3.442840 9.483833 0.498114 1.224663 -0.722807 0.004982 -0.014061 -0.034795 0.037858 -0.000649 -0.001587 0.001145 -0.003931 0.046458 -0.009890 -0.005761 0.015651 1.846140 1.583090 -0.201108 -0.141209 1.924698 0.292568 2.030633 0.000001 45 H 9.170971 2.090224 11.092046 0.116271 1.195724 0.86756189E+01 0.85915773E+02 1.785590 1.663805 -1.033488 2.383290 0.998029 3.396780 9.197078 0.516890 1.196563 -0.729318 -0.000346 -0.022068 0.034278 0.040769 -0.001682 -0.002414 -0.004256 -0.012561 0.056686 -0.016206 -0.003603 0.019809 1.860914 1.516945 -0.159931 0.076148 2.064952 -0.493279 2.000845 0.000001 46 H 8.643471 4.319710 11.353167 0.116537 1.184233 0.86790565E+01 0.84822518E+02 1.689421 1.602284 -0.862720 2.466366 0.998930 3.202048 8.246575 0.564976 1.109271 -0.753214 -0.003325 0.011684 0.032942 0.035111 -0.005785 -0.000751 -0.001678 -0.026822 0.037318 -0.020860 0.007900 0.012960 1.702576 1.374709 -0.091009 -0.105605 1.672831 0.258566 2.060187 -0.000001 47 H -1.184348 11.151266 7.119442 0.123363 1.192634 0.92933015E+01 0.94126977E+02 1.818801 1.754334 -1.122198 2.346905 0.996887 3.502997 9.759663 0.486941 1.241898 -0.718746 -0.016885 -0.000453 -0.035886 0.039663 0.000342 0.002669 -0.000058 0.004322 0.047252 -0.010066 -0.006011 0.016078 1.845740 1.952534 -0.024545 0.309123 1.460295 -0.060656 2.124390 0.000001 48 H 0.762202 10.819079 11.391107 0.119929 1.154997 0.85890242E+01 0.84237797E+02 1.707915 1.632178 -0.777970 2.511892 0.999613 3.200443 8.423570 0.536933 1.163115 -0.739802 0.014464 -0.003482 0.035015 0.038044 -0.001522 0.000533 -0.001645 0.026062 0.035714 -0.019156 0.007087 0.012068 1.721879 1.638560 -0.055317 0.264859 1.382959 -0.051176 2.144117 0.000001 49 H -1.535791 10.985173 11.150073 0.114944 1.206709 0.90517922E+01 0.90933814E+02 1.824320 1.723605 -0.983944 2.407463 0.998178 3.461255 9.553969 0.495385 1.230757 -0.721519 -0.023618 -0.004011 0.034500 0.042002 -0.000895 -0.004321 -0.002569 0.010949 0.053060 -0.014665 -0.004041 0.018706 1.880763 2.042840 0.012331 -0.466432 1.453442 0.030221 2.146008 0.000001 50 H 1.072318 10.972396 6.074960 0.118079 1.143924 0.84735633E+01 0.82946618E+02 1.700755 1.622934 -0.816606 2.489620 0.999403 3.244925 8.573582 0.536793 1.165647 -0.738313 -0.011818 0.000580 -0.035575 0.037491 -0.000597 -0.000901 -0.000220 0.029173 0.038815 -0.021069 0.007968 0.013102 1.722442 1.666293 -0.051103 0.306515 1.375758 -0.034552 2.125275 0.000001 51 H 3.399817 10.825467 6.309299 0.124909 1.186106 0.86913692E+01 0.85840550E+02 1.756929 1.652806 -1.044473 2.385100 0.997850 3.315445 8.873219 0.526156 1.178656 -0.734377 0.022293 0.001338 -0.034170 0.040821 -0.000887 -0.003869 -0.001233 0.011623 0.057012 -0.015450 -0.004228 0.019678 1.809088 2.056714 -0.069594 -0.454385 1.370546 0.051343 2.000004 0.000000 52 H 3.021436 10.681094 10.351088 0.127927 1.193648 0.92021794E+01 0.92434989E+02 1.780939 1.714757 -1.140994 2.341718 0.996976 3.401808 9.260751 0.508879 1.198245 -0.729439 0.016779 -0.003990 0.036237 0.040132 0.000490 0.002132 -0.001791 0.004504 0.046583 -0.010230 -0.005628 0.015858 1.800115 1.989974 -0.094804 0.288098 1.416411 -0.082656 1.993959 -0.000000 53 C 1.909924 0.507224 15.766774 0.114851 28.747073 0.31641975E+03 0.68807829E+04 8.269735 5.988708 0.231095 2.103970 0.999653 25.216212 70.043684 0.662671 0.425044 -1.057259 0.025360 0.046664 0.003535 0.053227 -0.016375 -0.000822 -0.001751 0.013402 -0.105594 -0.035303 0.000010 0.035294 10.288247 5.823279 2.316936 -0.353209 8.067951 -0.188132 16.973512 0.000002 54 C 1.891507 0.426733 14.420329 -0.200786 35.652890 0.42446614E+03 0.99177622E+04 9.414958 6.858203 0.170158 2.035668 0.999469 29.248271 83.773344 0.630851 0.415536 -1.064967 -0.009393 -0.014279 0.014214 0.022230 -0.010153 0.004017 0.022130 0.004546 -0.060219 -0.033866 0.009439 0.024427 11.890543 6.175697 2.172672 -1.117770 8.378765 -1.157074 21.117167 0.000002 55 C 2.401613 1.465456 13.681157 0.254854 36.069750 0.37614776E+03 0.85353614E+04 9.845855 6.649351 -0.238136 1.938358 0.998428 25.446400 72.049423 0.612366 0.440790 -1.048375 0.002529 -0.010938 -0.071236 0.072115 -0.007288 0.004684 0.003209 0.007897 0.156804 -0.034729 -0.017925 0.052653 13.759311 6.372421 1.957268 -0.677479 8.562536 0.562635 26.342976 0.000000 56 C 2.900789 2.570617 14.314765 -0.211735 34.879338 0.42910300E+03 0.10013007E+05 9.196205 6.847644 0.213800 2.042973 0.999636 29.219627 82.544673 0.640547 0.409781 -1.072995 0.023170 0.017404 0.017686 0.033949 -0.000802 -0.001425 -0.023508 0.010472 -0.031202 -0.029356 0.010493 0.018863 11.362331 5.627314 1.888213 0.580907 8.838103 2.031920 19.621576 -0.000002 57 C 2.903641 2.557841 15.701383 0.116962 27.284461 0.30444715E+03 0.65370906E+04 7.889634 5.808089 0.289794 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0.048116 11.013374 16.559026 1.427690 -4.682183 6.348238 -0.397476 10.132857 0.000000 177 O 9.842013 0.026830 9.917226 -0.564698 39.141282 0.58544176E+03 0.14406193E+05 9.279786 7.559018 0.158725 2.099457 0.996182 28.048858 75.095536 0.680084 0.365998 -1.131186 -0.000116 0.003001 -0.022264 0.022466 0.022601 0.026916 -0.060264 0.060812 -0.042990 -0.088848 0.039406 0.049442 11.110630 7.603302 -1.891548 1.059281 15.211546 -4.827521 10.517042 0.000001 178 O 10.051099 0.295135 7.717341 -0.557667 36.354973 0.55662520E+03 0.13520854E+05 8.793844 7.343866 0.184453 2.112581 0.996049 27.734958 73.695983 0.693980 0.363344 -1.133622 -0.006691 -0.008143 0.024303 0.026489 0.011500 -0.014412 0.057505 0.078561 0.006770 -0.082993 0.036231 0.046761 10.321162 7.861368 -1.991092 -1.799383 12.600741 4.260522 10.501377 0.000001 179 O 7.609043 8.855342 9.728416 -0.567111 36.454884 0.53408198E+03 0.12823743E+05 8.768581 7.131751 0.270085 2.133100 0.997593 27.712920 72.912011 0.714305 0.357121 -1.139960 0.004987 0.007100 -0.032809 0.033937 0.004167 -0.005936 0.066171 0.076513 0.018768 -0.088269 0.035163 0.053107 10.560094 6.255967 -1.931353 -1.277879 14.851798 4.829986 10.572516 -0.000001 180 O 7.800318 9.104483 7.536565 -0.553426 38.348528 0.54110895E+03 0.13048637E+05 9.141287 7.227243 0.188609 2.111749 0.997233 27.586798 72.985893 0.701671 0.361986 -1.134922 0.001836 -0.002354 0.028179 0.028337 0.018077 0.017714 -0.056630 0.077480 -0.082552 -0.087468 0.030384 0.057084 11.416228 6.280619 -1.662794 0.655394 17.847082 -5.087813 10.120984 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000031 The total net atomic charge of the unit cell is 0.000002 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= 301220 The rms potential error without charges in kcal/mol is= 4.80391 The rms potential error with partial charges in kcal/mol is= 0.63224 The RRMSE value at monopole order= 0.13161 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64670 The RRMSE value at monopole order with cloud penetration is= 0.13462 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36904 The RRMSE value at dipole order= 0.07682 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35480 The RRMSE value at dipole order with cloud penetration= 0.07386 ****************************************************** 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.