180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.063000 0.000000 0.000000 }, { -1.178276 13.076020 0.000000 }, { 0.000000 0.000000 22.324000 }] Zn 2.369917 8.246915 4.614817 0.845421 Zn 2.079572 7.959373 1.718948 0.841074 Zn 9.514807 4.829105 15.776817 0.845421 Zn 9.805152 5.116647 12.880948 0.841074 H 1.638739 6.429479 6.853468 0.106729 H 1.530788 6.424249 9.195256 0.152195 H 2.845988 10.268599 9.152840 0.151829 H 2.895074 10.158760 6.813285 0.106796 H 5.304584 8.454955 13.204646 0.128462 H 5.259617 8.345116 15.582152 0.122899 H 11.847329 8.402650 15.452673 0.119999 H 11.879084 8.470646 13.090794 0.122315 H 11.241755 8.005139 5.589930 0.119594 H 8.967599 8.163359 5.842191 0.122456 H 6.668316 8.223509 4.808590 0.130065 H 6.283721 8.128054 0.765713 0.124444 H 8.574357 7.931914 0.529079 0.115142 H 10.870162 7.823383 1.555983 0.124781 H 3.541862 4.198710 5.357760 0.123833 H 3.929047 1.916945 5.607789 0.118088 H 2.571698 12.660203 4.703667 0.124207 H 1.308088 12.070474 0.886263 0.118645 H 2.311870 1.278835 0.564797 0.119501 H 2.380015 3.595905 1.506870 0.127112 H 0.999651 6.331409 21.745808 0.101629 H 0.937364 6.413788 19.415183 0.134960 H 2.978269 9.916854 19.582613 0.137463 H 2.985513 9.749481 21.917703 0.104029 H 10.245985 6.646541 18.015468 0.106729 H 10.353936 6.651771 20.357256 0.152194 H 9.038736 2.807421 20.314840 0.151829 H 8.989650 2.917260 17.975285 0.106796 H 6.580140 4.621065 2.042646 0.128462 H 6.625107 4.730904 4.420152 0.122899 H 0.037395 4.673370 4.290673 0.119999 H 0.005640 4.605374 1.928794 0.122315 H 0.642969 5.070881 16.751930 0.119594 H 2.917125 4.912661 17.004191 0.122456 H 5.216408 4.852511 15.970590 0.130065 H 5.601003 4.947966 11.927713 0.124444 H 3.310367 5.144106 11.691079 0.115142 H 1.014562 5.252637 12.717983 0.124781 H 8.342862 8.877310 16.519760 0.123833 H 7.955677 11.159075 16.769789 0.118088 H 9.313026 0.415817 15.865667 0.124206 H 10.576636 1.005546 12.048263 0.118645 H 9.572854 11.797185 11.726797 0.119501 H 9.504709 9.480114 12.668870 0.127112 H 10.885073 6.744611 10.583808 0.101629 H 10.947360 6.662232 8.253183 0.134960 H 8.906455 3.159166 8.420613 0.137464 H 8.899211 3.326539 10.755703 0.104029 C 2.595282 5.556001 3.239212 0.587183 C -0.315378 7.921453 3.355297 0.596398 C 2.017009 10.668725 3.038296 0.604560 C 4.769458 8.261429 2.993648 0.605014 C 1.888440 7.210117 7.331202 0.122319 C 1.805779 7.199657 8.721987 -0.205124 C 2.142324 8.364730 9.380545 0.249106 C 2.582861 9.477499 8.695198 -0.203294 C 2.626978 9.393813 7.308878 0.110885 C 3.332947 8.517719 11.483466 0.444952 C 3.305709 8.457570 12.972476 -0.069679 C 4.475662 8.434033 13.666753 -0.062999 C 4.449142 8.380421 15.086559 -0.081393 C 3.242121 8.380421 15.738420 -0.033582 C 3.236835 8.294119 17.216269 0.320524 C 1.981578 8.264045 17.845806 -0.120906 C 0.727658 8.277121 17.173853 0.326041 C 0.782722 8.390882 15.696004 -0.034407 C -0.385572 8.410496 14.990566 -0.076628 C -0.370347 8.444494 13.579689 -0.065476 C 0.829308 8.439263 12.921131 -0.073785 C 0.832587 8.373883 11.434353 0.458379 C 2.047860 8.456262 13.624337 0.023889 C 2.034874 8.397420 15.041911 0.020384 C 11.251555 7.925376 3.538354 -0.014792 C 10.681116 8.007755 4.824216 -0.109312 C 9.338655 8.090134 4.971555 -0.145618 C 8.466861 8.066597 3.830798 0.077535 C 7.063013 8.163359 3.946883 -0.156209 C 6.262733 8.172512 2.837380 -0.017687 C 6.839831 8.103210 1.533659 -0.099764 C 8.196052 7.998601 1.397482 -0.146625 C 9.040747 7.989448 2.518147 0.077692 C 10.464788 7.900531 2.410992 -0.164709 C 2.902646 4.087564 3.393248 -0.021311 C 3.373638 3.601136 4.638927 -0.110900 C 3.581688 2.249075 4.788498 -0.144045 C 3.285821 1.342907 3.730340 0.082192 C 2.247391 13.011948 3.884376 -0.163108 C 1.922110 12.156776 2.861937 -0.018337 C 1.505168 12.666741 1.598398 -0.113750 C 2.569684 0.940166 1.415342 -0.145219 C 2.833963 1.848949 2.486894 0.082269 C 2.664062 3.241545 2.341788 -0.163773 C 1.406666 7.062358 21.294864 0.100009 C 1.368215 7.097664 19.915240 -0.170441 C 1.980564 8.173820 19.281239 0.162031 C 2.575045 9.172828 20.013466 -0.172690 C 2.573166 9.069004 21.398893 0.097880 C 9.289442 7.520019 14.401212 0.587184 C 12.200102 5.154567 14.517297 0.596398 C 9.867715 2.407295 14.200296 0.604560 C 7.115266 4.814591 14.155648 0.605014 C 9.996284 5.865903 18.493202 0.122319 C 10.078945 5.876363 19.883987 -0.205124 C 9.742400 4.711290 20.542545 0.249105 C 9.301863 3.598521 19.857198 -0.203294 C 9.257746 3.682207 18.470878 0.110885 C 8.551777 4.558301 0.321466 0.444952 C 8.579015 4.618450 1.810476 -0.069678 C 7.409062 4.641987 2.504753 -0.062999 C 7.435582 4.695599 3.924559 -0.081392 C 8.642603 4.695599 4.576420 -0.033582 C 8.647889 4.781901 6.054269 0.320525 C 9.903146 4.811975 6.683806 -0.120915 C 11.157066 4.798899 6.011853 0.326042 C 11.102002 4.685138 4.534004 -0.034407 C 12.270296 4.665524 3.828566 -0.076627 C 12.255071 4.631526 2.417689 -0.065477 C 11.055416 4.636757 1.759131 -0.073784 C 11.052137 4.702137 0.272353 0.458379 C 9.836864 4.619758 2.462337 0.023889 C 9.849850 4.678600 3.879911 0.020383 C 0.633169 5.150644 14.700354 -0.014793 C 1.203608 5.068265 15.986216 -0.109312 C 2.546069 4.985886 16.133555 -0.145618 C 3.417863 5.009423 14.992798 0.077535 C 4.821711 4.912661 15.108883 -0.156209 C 5.621991 4.903507 13.999380 -0.017687 C 5.044893 4.972810 12.695659 -0.099764 C 3.688672 5.077419 12.559482 -0.146625 C 2.843977 5.086572 13.680147 0.077692 C 1.419936 5.175489 13.572992 -0.164709 C 8.982078 8.988456 14.555248 -0.021311 C 8.511086 9.474884 15.800927 -0.110900 C 8.303036 10.826945 15.950498 -0.144045 C 8.598903 11.733113 14.892340 0.082192 C 9.637333 0.064072 15.046376 -0.163108 C 9.962614 0.919244 14.023937 -0.018337 C 10.379556 0.409279 12.760398 -0.113750 C 9.315040 12.135854 12.577342 -0.145219 C 9.050761 11.227071 13.648894 0.082269 C 9.220662 9.834475 13.503788 -0.163773 C 10.478058 6.013662 10.132864 0.100010 C 10.516509 5.978356 8.753240 -0.170441 C 9.904160 4.902200 8.119239 0.162033 C 9.309679 3.903192 8.851466 -0.172690 C 9.311558 4.007016 10.236893 0.097881 N 2.305668 8.277121 6.645855 -0.194981 N 2.106239 8.388267 10.842767 -0.241633 N 1.996962 8.020831 22.020394 -0.200419 N 9.579056 4.798899 17.807855 -0.194981 N 9.778485 4.687753 22.004767 -0.241633 N 9.887762 5.055189 10.858394 -0.200419 O 2.540543 6.235954 4.306300 -0.557748 O 2.410702 6.009739 2.087294 -0.535182 O 0.370562 8.108440 4.402293 -0.554750 O 0.128995 7.744927 2.207844 -0.535688 O 2.248871 10.241139 4.196912 -0.550512 O 1.863554 9.965235 2.015857 -0.552608 O 4.330484 8.349039 4.145567 -0.539205 O 4.094090 8.247046 1.944420 -0.553892 O 4.376614 8.590945 10.853929 -0.438998 O 4.253597 8.274505 17.885989 -0.397677 O -0.313258 8.231355 17.801158 -0.397396 O -0.167363 8.322887 10.762400 -0.436658 O 9.344181 6.840066 15.468300 -0.557747 O 9.474022 7.066281 13.249294 -0.535182 O 11.514162 4.967580 15.564293 -0.554750 O 11.755729 5.331093 13.369844 -0.535688 O 9.635853 2.834881 15.358912 -0.550512 O 10.021170 3.110785 13.177857 -0.552608 O 7.554240 4.726981 15.307567 -0.539205 O 7.790634 4.828974 13.106420 -0.553893 O 7.508110 4.485075 22.015929 -0.438998 O 7.631127 4.801515 6.723989 -0.397677 O 12.197982 4.844665 6.639158 -0.397395 O 12.052087 4.753133 21.924400 -0.436658 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 2.369917 8.246915 4.614817 0.845421 108.425610 0.19967647E+04 0.64571173E+05 18.633042 14.678598 0.290692 1.947913 0.995919 47.161488 129.728382 0.468081 0.404644 -1.140775 0.008717 0.000448 0.017996 0.020002 0.004783 -0.000694 -0.009082 -0.021459 -0.331934 -0.111111 0.043584 0.067527 24.376408 26.517185 -0.502131 -2.751966 22.513508 -0.459600 24.098532 0.000154 2 Zn 2.079572 7.959373 1.718948 0.841074 108.067368 0.19817755E+04 0.63997434E+05 18.702253 14.717689 0.283043 1.944570 0.996179 47.275955 130.162639 0.462745 0.409879 -1.136553 -0.000389 -0.003175 -0.014532 0.014880 0.008487 -0.011502 -0.002104 -0.011801 -0.335246 -0.112576 0.046068 0.066508 24.596012 26.134039 -0.226386 -0.851430 23.257595 -1.689089 24.396401 0.001481 3 Zn 9.514807 4.829105 15.776817 0.845421 108.425624 0.19967649E+04 0.64571182E+05 18.633044 14.678599 0.290692 1.947913 0.995919 47.161491 129.728392 0.468081 0.404644 -1.140775 -0.008717 -0.000448 0.017997 0.020002 0.004783 0.000694 0.009082 -0.021459 -0.331934 -0.111112 0.043584 0.067527 24.376412 26.517183 -0.502132 2.751966 22.513509 0.459600 24.098544 0.000154 4 Zn 9.805152 5.116647 12.880948 0.841074 108.067370 0.19817752E+04 0.63997422E+05 18.702255 14.717689 0.283043 1.944570 0.996179 47.275953 130.162638 0.462745 0.409879 -1.136553 0.000389 0.003175 -0.014532 0.014880 0.008487 0.011502 0.002104 -0.011801 -0.335246 -0.112576 0.046068 0.066508 24.596018 26.134041 -0.226386 0.851430 23.257597 1.689089 24.396415 0.001481 5 H 1.638739 6.429479 6.853468 0.106729 1.228550 0.86763576E+01 0.86782457E+02 1.883338 1.710135 -1.203882 2.313072 0.994840 3.589098 10.088265 0.484459 1.264022 -0.712278 -0.015233 -0.042503 -0.022694 0.050533 0.006493 0.001217 -0.002082 -0.028704 0.010099 -0.017563 0.003204 0.014359 1.996851 1.623645 0.279587 0.194878 2.168089 0.615652 2.198819 0.000016 6 H 1.530788 6.424249 9.195256 0.152195 1.062616 0.77668085E+01 0.74892537E+02 1.672286 1.597366 -0.834463 2.509442 0.999577 3.101226 8.313009 0.515599 1.231963 -0.723292 -0.012641 -0.032424 0.016729 0.038613 0.008320 -0.002366 -0.003268 -0.025312 0.013554 -0.017487 0.003119 0.014368 1.692838 1.432338 0.201541 -0.109624 1.806694 -0.310754 1.839480 -0.000022 7 H 2.845988 10.268599 9.152840 0.151829 1.058240 0.75983044E+01 0.72021454E+02 1.592172 1.520424 -0.889596 2.483636 0.999125 2.981524 7.627446 0.566392 1.140890 -0.745970 0.014211 0.031538 0.019197 0.039561 0.010788 -0.001726 0.004784 -0.023520 0.013937 -0.018768 0.003680 0.015088 1.607063 1.313968 0.192331 0.110585 1.850821 0.264731 1.656400 -0.000002 8 H 2.895074 10.158760 6.813285 0.106796 1.228499 0.85190689E+01 0.83288710E+02 1.768518 1.610234 -0.870344 2.465683 0.999064 3.252883 8.517222 0.548902 1.141345 -0.744129 0.014358 0.041665 -0.023727 0.050051 0.011759 -0.003043 0.000801 -0.027665 0.002013 -0.018990 0.001165 0.017825 1.866667 1.432422 0.239220 -0.175907 2.120322 -0.562274 2.047259 0.000000 9 H 5.304584 8.454955 13.204646 0.128462 1.105035 0.80742506E+01 0.79423424E+02 1.772640 1.667919 -0.924023 2.452007 0.998691 3.408356 9.540772 0.481927 1.292049 -0.707470 0.039748 0.000941 -0.018397 0.043809 -0.001440 -0.003729 0.000313 0.026869 -0.014401 -0.011113 -0.005453 0.016566 1.833008 2.410565 0.074262 -0.317256 1.407795 -0.028598 1.680664 0.000050 10 H 5.259617 8.345116 15.582152 0.122899 1.111563 0.81101331E+01 0.80126160E+02 1.788111 1.675661 -1.104591 2.357273 0.996866 3.587308 10.171636 0.477512 1.298302 -0.704312 0.036966 -0.004370 0.018767 0.041686 -0.004851 0.001454 -0.002104 0.025809 -0.012842 -0.012073 -0.004015 0.016088 1.856748 2.449529 0.056910 0.356465 1.406049 0.016380 1.714666 -0.000227 11 H 11.847329 8.402650 15.452673 0.119999 1.163325 0.86425428E+01 0.87582388E+02 1.907074 1.777462 -1.334312 2.247382 0.993251 3.859032 11.431173 0.440901 1.370851 -0.688234 -0.034856 -0.002128 0.018052 0.039311 0.000348 -0.003728 0.002234 0.014676 -0.011631 -0.007397 -0.002866 0.010264 1.997749 2.686983 -0.055587 -0.324763 1.497433 -0.005560 1.808832 -0.000166 12 H 11.879084 8.470646 13.090794 0.122315 1.089466 0.78576447E+01 0.77928784E+02 1.839715 1.704890 -1.329461 2.251667 0.993320 3.820644 11.277806 0.445214 1.387176 -0.684673 -0.034658 -0.000780 -0.019574 0.039811 -0.001312 0.005681 -0.001864 0.016200 -0.001064 -0.008357 -0.002949 0.011306 1.938409 2.573082 -0.108245 0.354058 1.474551 -0.016132 1.767594 0.000035 13 H 11.241755 8.005139 5.589930 0.119594 1.197592 0.89689398E+01 0.90080423E+02 1.831141 1.728137 -1.013686 2.400583 0.997638 3.459543 9.612751 0.488394 1.248666 -0.717435 0.023014 0.001839 0.033721 0.040867 -0.002404 0.005143 0.003216 0.011499 0.049995 -0.015137 -0.003019 0.018156 1.892542 2.049240 0.020821 0.468711 1.450953 -0.033465 2.177432 -0.000097 14 H 8.967599 8.163359 5.842191 0.122456 1.154594 0.86318708E+01 0.84917052E+02 1.720797 1.646872 -0.779877 2.513634 0.999543 3.210614 8.513473 0.528409 1.178273 -0.736077 -0.013815 0.004434 0.035832 0.038658 -0.000984 -0.000764 0.003050 0.026216 0.034649 -0.019216 0.007206 0.012011 1.738854 1.652679 -0.055865 -0.257914 1.391848 0.053267 2.172034 -0.000079 15 H 6.668316 8.223509 4.808590 0.130065 1.167556 0.89378318E+01 0.89154707E+02 1.758399 1.693065 -1.060789 2.381003 0.997611 3.360548 9.125522 0.510561 1.202670 -0.728547 -0.016086 0.002727 0.036107 0.039622 0.000052 -0.001876 0.001369 0.003623 0.047088 -0.009740 -0.006189 0.015929 1.779501 1.950550 -0.091672 -0.285745 1.395240 0.066871 1.992714 -0.000018 16 H 6.283721 8.128054 0.765713 0.124444 1.152258 0.83729635E+01 0.81906970E+02 1.721894 1.621098 -0.942985 2.432943 0.998586 3.273071 8.710698 0.531978 1.176984 -0.734825 -0.022340 -0.000201 -0.035991 0.042361 -0.000844 0.004109 0.000705 0.011852 0.054152 -0.015042 -0.003787 0.018829 1.775973 2.028218 -0.093127 0.448259 1.343759 -0.060703 1.955943 0.000029 17 H 8.574357 7.931914 0.529079 0.115142 1.138858 0.84190210E+01 0.82521663E+02 1.715033 1.632018 -0.765013 2.513812 0.999553 3.281307 8.759026 0.526720 1.186368 -0.732913 0.011420 -0.002181 -0.034937 0.036821 -0.000396 0.001421 0.000945 0.026736 0.034866 -0.019215 0.007126 0.012089 1.745631 1.676220 -0.070967 -0.326055 1.382161 0.071812 2.178513 0.000017 18 H 10.870162 7.823383 1.555983 0.124781 1.190479 0.93065013E+01 0.94516615E+02 1.832535 1.767661 -1.120999 2.349325 0.996507 3.539174 9.950138 0.479007 1.259049 -0.714599 0.016936 -0.001433 -0.035326 0.039202 0.000147 -0.003237 -0.000152 0.004499 0.047814 -0.010223 -0.006189 0.016413 1.866878 1.976643 -0.018257 -0.308722 1.475236 0.073376 2.148755 0.000139 19 H 3.541862 4.198710 5.357760 0.123833 1.192203 0.86969982E+01 0.86205475E+02 1.790409 1.673786 -1.011959 2.401597 0.998311 3.340492 9.057333 0.511539 1.207985 -0.727377 0.008070 0.023836 0.033602 0.041981 0.001826 0.009049 0.004494 -0.013825 0.043790 -0.016834 -0.001606 0.018440 1.860231 1.560455 0.058747 0.128145 2.093093 0.473098 1.927145 -0.000019 20 H 3.929047 1.916945 5.607789 0.118088 1.172421 0.85719695E+01 0.83542403E+02 1.681180 1.594902 -0.838657 2.479964 0.999148 3.182247 8.192505 0.564756 1.112804 -0.752380 0.015225 -0.010343 0.033496 0.038220 -0.002991 0.011187 0.002560 -0.024393 0.024208 -0.021070 0.008240 0.012830 1.695875 1.476063 -0.104705 0.281558 1.665567 -0.225780 1.945994 0.000003 21 H 2.571698 12.660203 4.703667 0.124207 1.207393 0.90964369E+01 0.91008261E+02 1.782695 1.693530 -1.159164 2.330320 0.996540 3.421988 9.263487 0.517787 1.182349 -0.732690 0.014026 -0.013706 0.031897 0.037443 -0.002397 0.009741 0.000227 -0.001630 0.032337 -0.011397 -0.003844 0.015242 1.819118 1.463458 -0.123969 0.232460 2.033910 -0.304334 1.959986 0.000000 22 H 1.308088 12.070474 0.886263 0.118645 1.260040 0.91613379E+01 0.91629488E+02 1.825630 1.692356 -1.056487 2.375320 0.997704 3.384176 9.097584 0.522365 1.172347 -0.735779 -0.010953 -0.023425 -0.031962 0.041113 0.002792 0.009526 0.003126 -0.010297 0.044206 -0.015743 -0.002701 0.018444 1.908690 1.424410 0.081018 0.133509 2.328657 0.525594 1.973004 -0.000007 23 H 2.311870 1.278835 0.564797 0.119501 1.175359 0.86319871E+01 0.84359603E+02 1.693405 1.608155 -0.840958 2.480233 0.999151 3.180197 8.225690 0.557835 1.123508 -0.749822 -0.009469 0.011264 -0.035220 0.038171 -0.000777 0.008663 0.001390 -0.028066 0.032416 -0.021782 0.008394 0.013388 1.707110 1.401991 -0.119308 0.206760 1.719538 -0.257383 1.999801 0.000001 24 H 2.380015 3.595905 1.506870 0.127112 1.211685 0.91911962E+01 0.92724082E+02 1.832576 1.738208 -1.110235 2.357011 0.996894 3.464129 9.594347 0.492519 1.232715 -0.720950 -0.008626 0.013639 -0.035669 0.039150 -0.001538 0.006001 -0.000739 -0.003599 0.042227 -0.010638 -0.004971 0.015609 1.885927 1.647210 -0.212070 0.218620 2.010780 -0.294705 1.999792 -0.000003 25 H 0.999651 6.331409 21.745808 0.101629 1.235120 0.85877911E+01 0.85701895E+02 1.887236 1.697783 -1.166095 2.322247 0.995192 3.642358 10.236243 0.487622 1.258677 -0.712822 -0.019631 -0.038476 0.021247 0.048138 0.007816 -0.000618 0.000484 -0.019498 0.022696 -0.016301 0.007535 0.008766 2.015148 1.810086 0.486049 -0.351569 2.096379 -0.560847 2.138977 0.000303 26 H 0.937364 6.413788 19.415183 0.134960 1.103122 0.80983071E+01 0.79479999E+02 1.752118 1.658022 -0.899364 2.467643 0.998895 3.333939 9.230805 0.490258 1.272968 -0.712244 -0.020427 -0.029402 -0.020535 0.041273 0.012886 0.002069 0.004876 -0.018833 0.016308 -0.018684 0.002774 0.015910 1.790229 1.581433 0.309921 0.207697 1.778567 0.317385 2.010688 -0.000242 27 H 2.978269 9.916854 19.582613 0.137463 1.121849 0.82247179E+01 0.79534861E+02 1.653390 1.580002 -0.921987 2.456466 0.998771 3.100646 8.017398 0.556473 1.138218 -0.746252 0.020327 0.029805 -0.018523 0.040554 0.014606 0.001571 -0.004112 -0.016003 0.014356 -0.019540 0.004520 0.015020 1.667929 1.444365 0.279381 -0.167557 1.829148 -0.226693 1.730273 -0.000024 28 H 2.985513 9.749481 21.917703 0.104029 1.338927 0.95035051E+01 0.95748946E+02 1.896137 1.718539 -0.978112 2.411664 0.997873 3.380464 9.065652 0.521663 1.165376 -0.738248 0.025171 0.038037 0.025262 0.052140 0.018164 0.003187 -0.000057 -0.017870 0.001427 -0.020833 0.000691 0.020142 2.017717 1.664406 0.321050 0.316653 2.102772 0.576105 2.285974 0.000254 29 H 10.245985 6.646541 18.015468 0.106729 1.228549 0.86763546E+01 0.86782420E+02 1.883338 1.710135 -1.203881 2.313072 0.994840 3.589097 10.088262 0.484459 1.264023 -0.712278 0.015233 0.042503 -0.022694 0.050533 0.006493 -0.001217 0.002082 -0.028704 0.010099 -0.017563 0.003204 0.014359 1.996851 1.623645 0.279587 -0.194878 2.168089 -0.615652 2.198819 0.000016 30 H 10.353936 6.651771 20.357256 0.152194 1.062617 0.77668121E+01 0.74892585E+02 1.672287 1.597367 -0.834463 2.509442 0.999577 3.101226 8.313011 0.515599 1.231964 -0.723292 0.012641 0.032424 0.016729 0.038613 0.008320 0.002366 0.003268 -0.025312 0.013554 -0.017487 0.003119 0.014368 1.692839 1.432339 0.201541 0.109624 1.806696 0.310755 1.839482 -0.000022 31 H 9.038736 2.807421 20.314840 0.151829 1.058240 0.75983044E+01 0.72021454E+02 1.592172 1.520424 -0.889596 2.483636 0.999125 2.981524 7.627446 0.566392 1.140890 -0.745970 -0.014211 -0.031538 0.019197 0.039561 0.010788 0.001726 -0.004784 -0.023520 0.013937 -0.018768 0.003679 0.015088 1.607063 1.313968 0.192331 -0.110585 1.850821 -0.264731 1.656401 -0.000002 32 H 8.989650 2.917260 17.975285 0.106796 1.228499 0.85190755E+01 0.83288794E+02 1.768519 1.610235 -0.870344 2.465683 0.999064 3.252884 8.517227 0.548902 1.141345 -0.744129 -0.014358 -0.041665 -0.023727 0.050051 0.011759 0.003043 -0.000801 -0.027665 0.002013 -0.018990 0.001165 0.017825 1.866669 1.432423 0.239220 0.175908 2.120323 0.562274 2.047261 0.000000 33 H 6.580140 4.621065 2.042646 0.128462 1.105034 0.80742495E+01 0.79423408E+02 1.772640 1.667918 -0.924023 2.452007 0.998691 3.408356 9.540771 0.481927 1.292048 -0.707470 -0.039748 -0.000941 -0.018397 0.043809 -0.001440 0.003729 -0.000313 0.026869 -0.014401 -0.011113 -0.005453 0.016566 1.833008 2.410565 0.074262 0.317256 1.407795 0.028598 1.680664 0.000050 34 H 6.625107 4.730904 4.420152 0.122899 1.111562 0.81101291E+01 0.80126118E+02 1.788111 1.675661 -1.104590 2.357273 0.996866 3.587308 10.171639 0.477511 1.298303 -0.704312 -0.036966 0.004370 0.018767 0.041686 -0.004851 -0.001454 0.002104 0.025809 -0.012842 -0.012073 -0.004015 0.016088 1.856748 2.449529 0.056910 -0.356464 1.406049 -0.016380 1.714666 -0.000227 35 H 0.037395 4.673370 4.290673 0.119999 1.163325 0.86425395E+01 0.87582349E+02 1.907074 1.777461 -1.334311 2.247382 0.993251 3.859032 11.431174 0.440901 1.370851 -0.688234 0.034856 0.002128 0.018052 0.039311 0.000348 0.003728 -0.002234 0.014676 -0.011631 -0.007397 -0.002866 0.010264 1.997749 2.686983 -0.055587 0.324763 1.497433 0.005560 1.808831 -0.000166 36 H 0.005640 4.605374 1.928794 0.122315 1.089466 0.78576449E+01 0.77928783E+02 1.839714 1.704889 -1.329461 2.251667 0.993320 3.820644 11.277804 0.445215 1.387175 -0.684673 0.034658 0.000780 -0.019574 0.039811 -0.001312 -0.005681 0.001864 0.016200 -0.001064 -0.008357 -0.002949 0.011306 1.938409 2.573081 -0.108245 -0.354058 1.474551 0.016132 1.767594 0.000035 37 H 0.642969 5.070881 16.751930 0.119594 1.197591 0.89689356E+01 0.90080365E+02 1.831141 1.728136 -1.013686 2.400583 0.997638 3.459542 9.612746 0.488394 1.248666 -0.717435 -0.023014 -0.001839 0.033721 0.040867 -0.002404 -0.005143 -0.003216 0.011499 0.049995 -0.015137 -0.003019 0.018156 1.892541 2.049239 0.020821 -0.468710 1.450953 0.033465 2.177432 -0.000097 38 H 2.917125 4.912661 17.004191 0.122456 1.154593 0.86318641E+01 0.84916966E+02 1.720796 1.646871 -0.779877 2.513634 0.999543 3.210613 8.513468 0.528409 1.178273 -0.736077 0.013815 -0.004434 0.035832 0.038658 -0.000984 0.000764 -0.003050 0.026216 0.034649 -0.019216 0.007206 0.012011 1.738853 1.652678 -0.055865 0.257914 1.391847 -0.053267 2.172033 -0.000080 39 H 5.216408 4.852511 15.970590 0.130065 1.167556 0.89378319E+01 0.89154707E+02 1.758399 1.693065 -1.060789 2.381003 0.997611 3.360548 9.125522 0.510561 1.202670 -0.728547 0.016086 -0.002727 0.036107 0.039622 0.000052 0.001876 -0.001369 0.003623 0.047088 -0.009740 -0.006189 0.015929 1.779501 1.950550 -0.091672 0.285745 1.395240 -0.066871 1.992714 -0.000018 40 H 5.601003 4.947966 11.927713 0.124444 1.152258 0.83729659E+01 0.81907007E+02 1.721895 1.621099 -0.942985 2.432943 0.998586 3.273071 8.710701 0.531978 1.176985 -0.734825 0.022340 0.000201 -0.035991 0.042361 -0.000844 -0.004109 -0.000705 0.011852 0.054152 -0.015042 -0.003787 0.018830 1.775974 2.028220 -0.093127 -0.448259 1.343760 0.060703 1.955944 0.000029 41 H 3.310367 5.144106 11.691079 0.115142 1.138858 0.84190186E+01 0.82521627E+02 1.715032 1.632017 -0.765013 2.513812 0.999553 3.281307 8.759023 0.526721 1.186367 -0.732913 -0.011420 0.002181 -0.034937 0.036821 -0.000396 -0.001421 -0.000945 0.026736 0.034866 -0.019215 0.007126 0.012089 1.745630 1.676219 -0.070967 0.326054 1.382160 -0.071812 2.178512 0.000017 42 H 1.014562 5.252637 12.717983 0.124781 1.190479 0.93065028E+01 0.94516635E+02 1.832536 1.767661 -1.120999 2.349324 0.996507 3.539174 9.950139 0.479007 1.259050 -0.714599 -0.016936 0.001433 -0.035326 0.039202 0.000147 0.003237 0.000152 0.004499 0.047814 -0.010223 -0.006189 0.016413 1.866878 1.976643 -0.018257 0.308722 1.475236 -0.073377 2.148756 0.000139 43 H 8.342862 8.877310 16.519760 0.123833 1.192204 0.86969993E+01 0.86205486E+02 1.790409 1.673786 -1.011958 2.401597 0.998311 3.340492 9.057332 0.511539 1.207985 -0.727377 -0.008070 -0.023836 0.033602 0.041981 0.001826 -0.009049 -0.004494 -0.013825 0.043790 -0.016834 -0.001606 0.018440 1.860231 1.560454 0.058747 -0.128145 2.093093 -0.473098 1.927145 -0.000019 44 H 7.955677 11.159075 16.769789 0.118088 1.172420 0.85719598E+01 0.83542282E+02 1.681179 1.594901 -0.838657 2.479965 0.999148 3.182246 8.192500 0.564757 1.112803 -0.752380 -0.015225 0.010343 0.033496 0.038220 -0.002991 -0.011187 -0.002560 -0.024393 0.024208 -0.021070 0.008240 0.012831 1.695873 1.476062 -0.104705 -0.281558 1.665565 0.225779 1.945993 0.000003 45 H 9.313026 0.415817 15.865667 0.124206 1.207394 0.90964432E+01 0.91008343E+02 1.782696 1.693531 -1.159164 2.330320 0.996540 3.421989 9.263492 0.517786 1.182349 -0.732690 -0.014026 0.013706 0.031897 0.037443 -0.002397 -0.009741 -0.000227 -0.001630 0.032337 -0.011397 -0.003844 0.015242 1.819119 1.463459 -0.123969 -0.232460 2.033912 0.304335 1.959988 0.000000 46 H 10.576636 1.005546 12.048263 0.118645 1.260040 0.91613389E+01 0.91629505E+02 1.825631 1.692357 -1.056487 2.375320 0.997704 3.384176 9.097586 0.522364 1.172347 -0.735779 0.010953 0.023425 -0.031962 0.041113 0.002792 -0.009526 -0.003126 -0.010297 0.044206 -0.015743 -0.002701 0.018444 1.908691 1.424410 0.081018 -0.133509 2.328657 -0.525594 1.973005 -0.000007 47 H 9.572854 11.797185 11.726797 0.119501 1.175359 0.86319900E+01 0.84359636E+02 1.693405 1.608155 -0.840958 2.480233 0.999151 3.180198 8.225692 0.557836 1.123508 -0.749822 0.009469 -0.011264 -0.035220 0.038171 -0.000777 -0.008663 -0.001390 -0.028066 0.032416 -0.021782 0.008394 0.013388 1.707110 1.401991 -0.119308 -0.206760 1.719538 0.257383 1.999801 0.000001 48 H 9.504709 9.480114 12.668870 0.127112 1.211687 0.91912113E+01 0.92724247E+02 1.832575 1.738207 -1.110235 2.357011 0.996894 3.464133 9.594350 0.492520 1.232712 -0.720951 0.008626 -0.013639 -0.035669 0.039150 -0.001538 -0.006001 0.000739 -0.003599 0.042227 -0.010638 -0.004971 0.015609 1.885927 1.647210 -0.212070 -0.218620 2.010779 0.294705 1.999791 -0.000003 49 H 10.885073 6.744611 10.583808 0.101629 1.235120 0.85877898E+01 0.85701879E+02 1.887236 1.697783 -1.166095 2.322247 0.995192 3.642358 10.236243 0.487622 1.258677 -0.712822 0.019631 0.038476 0.021247 0.048138 0.007816 0.000618 -0.000484 -0.019498 0.022696 -0.016301 0.007535 0.008766 2.015148 1.810086 0.486049 0.351569 2.096379 0.560847 2.138977 0.000303 50 H 10.947360 6.662232 8.253183 0.134960 1.103124 0.80983215E+01 0.79480189E+02 1.752121 1.658024 -0.899367 2.467642 0.998895 3.333942 9.230821 0.490257 1.272970 -0.712244 0.020427 0.029402 -0.020535 0.041273 0.012886 -0.002069 -0.004876 -0.018834 0.016308 -0.018684 0.002774 0.015910 1.790232 1.581435 0.309921 -0.207697 1.778569 -0.317386 2.010691 -0.000242 51 H 8.906455 3.159166 8.420613 0.137464 1.121854 0.82247668E+01 0.79535477E+02 1.653397 1.580008 -0.921991 2.456464 0.998771 3.100652 8.017429 0.556471 1.138221 -0.746252 -0.020327 -0.029805 -0.018523 0.040554 0.014606 -0.001571 0.004112 -0.016003 0.014355 -0.019540 0.004520 0.015020 1.667936 1.444371 0.279382 0.167558 1.829156 0.226695 1.730281 -0.000023 52 H 8.899211 3.326539 10.755703 0.104029 1.338927 0.95035093E+01 0.95749004E+02 1.896138 1.718539 -0.978112 2.411664 0.997873 3.380465 9.065657 0.521663 1.165376 -0.738248 -0.025171 -0.038037 0.025262 0.052140 0.018164 -0.003187 0.000057 -0.017870 0.001427 -0.020833 0.000690 0.020142 2.017719 1.664407 0.321050 -0.316653 2.102773 -0.576106 2.285976 0.000254 53 C 2.595282 5.556001 3.239212 0.587183 23.610500 0.25694663E+03 0.53648252E+04 7.697929 5.719375 -0.052290 2.040766 0.999373 22.569427 63.756834 0.614480 0.477403 -1.015372 -0.010402 0.062303 -0.004624 0.063334 0.036110 -0.004122 0.002539 0.170865 -0.103033 -0.075842 -0.034167 0.110009 9.702805 5.694938 -2.036208 0.349405 15.483130 -0.242716 7.930346 -0.000001 54 C -0.315378 7.921453 3.355297 0.596398 23.207244 0.25334553E+03 0.52768107E+04 7.623624 5.694452 -0.098891 2.025975 0.999415 22.536396 63.815325 0.612669 0.479979 -1.012891 0.061835 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8.135659 5.999982 0.248846 2.110138 0.999598 25.186963 69.840156 0.664408 0.423435 -1.059019 0.009017 0.048285 -0.000476 0.049122 -0.010768 0.004847 -0.001669 0.024455 -0.102371 -0.034511 0.000770 0.033742 10.047014 5.204885 1.633552 -0.154905 8.213146 0.773351 16.723011 0.000077 58 C 1.805779 7.199657 8.721987 -0.205124 35.226561 0.43957557E+03 0.10335875E+05 9.300050 6.950952 0.233429 2.052290 0.999543 29.358193 83.687715 0.631984 0.412179 -1.069723 -0.013482 -0.022049 -0.016640 0.030738 -0.000391 0.002304 -0.019743 0.011910 -0.035994 -0.026686 0.011203 0.015483 11.563635 5.627228 1.552632 0.242949 8.703135 1.662788 20.360542 0.000068 59 C 2.142324 8.364730 9.380545 0.249106 36.194363 0.38949547E+03 0.89151602E+04 9.872310 6.773057 -0.280907 1.920619 0.998442 25.754244 73.225195 0.605872 0.441670 -1.047907 0.001031 0.000869 0.068229 0.068242 -0.004710 -0.005738 0.004353 0.009175 0.166755 -0.034404 -0.021845 0.056249 13.586591 6.006611 1.618672 -0.401593 8.983044 -0.123970 25.770118 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39.283122 0.55443525E+03 0.13441726E+05 9.281039 7.306222 0.174597 2.104694 0.997222 27.710396 73.333818 0.699738 0.361049 -1.136489 0.001793 -0.004547 0.023323 0.023830 0.010058 0.017921 -0.063610 0.073162 -0.066812 -0.090309 0.037283 0.053026 11.682956 6.193605 -0.068410 -0.164664 18.459643 -5.265629 10.395621 0.000274 175 O 7.554240 4.726981 15.307567 -0.539205 34.036144 0.49489163E+03 0.11660026E+05 8.365590 6.854338 0.308080 2.151809 0.998399 27.137921 70.757225 0.730238 0.356002 -1.140705 0.003316 -0.002300 -0.024916 0.025241 -0.002475 0.053886 0.003406 -0.078127 -0.012229 -0.077036 0.035518 0.041518 10.130802 14.939036 -0.843823 4.680040 5.713765 -0.529041 9.739606 0.000965 176 O 7.790634 4.828974 13.106420 -0.553893 37.754013 0.54067953E+03 0.13022823E+05 9.019916 7.200753 0.236077 2.123827 0.997653 27.615658 72.783697 0.707121 0.359623 -1.137906 -0.004406 -0.004328 0.024952 0.025705 0.002656 -0.065510 -0.000136 -0.067373 -0.065640 -0.087849 0.041827 0.046022 11.256141 17.937979 -0.574873 -4.995115 6.008691 0.342610 9.821755 -0.000107 177 O 7.508110 4.485075 22.015929 -0.438998 23.048895 0.33537800E+03 0.71566250E+04 6.224658 5.531985 0.790797 2.324822 0.999359 25.263694 62.324957 0.838830 0.342183 -1.154100 0.024139 0.009713 0.021098 0.033499 -0.011936 0.055822 0.009844 -0.078559 -0.240088 -0.109612 0.028525 0.081087 6.545900 8.414446 0.493917 1.890576 4.032166 0.514364 7.191088 -0.001249 178 O 7.631127 4.801515 6.723989 -0.397677 23.262880 0.33498190E+03 0.71472965E+04 6.284356 5.546611 0.794272 2.326868 0.999574 25.006053 61.720423 0.833528 0.344402 -1.152038 0.076804 0.002603 -0.040815 0.087014 -0.018467 -0.069855 -0.030164 -0.150632 -0.209886 -0.131642 0.016051 0.115591 6.666704 8.507025 0.149425 -1.972425 3.914700 -0.266300 7.578388 0.145819 179 O 12.197982 4.844665 6.639158 -0.397395 24.246487 0.35046092E+03 0.75718953E+04 6.525318 5.731370 1.030359 2.411635 0.999641 25.025357 62.409417 0.806552 0.351486 -1.144764 -0.072282 -0.004685 -0.045821 0.085709 0.004958 0.066577 0.002587 -0.137482 -0.267050 -0.130664 0.017091 0.113573 6.959942 9.088640 0.317394 2.195106 4.220413 0.262846 7.570773 0.143482 180 O 12.052087 4.753133 21.924400 -0.436658 24.829985 0.34613394E+03 0.74437476E+04 6.606243 5.660186 1.037985 2.418489 0.999533 25.000252 61.890097 0.820560 0.347095 -1.150137 -0.025728 0.002015 0.030803 0.040184 0.010512 -0.057318 -0.002146 -0.079936 -0.238067 -0.109499 0.027762 0.081737 7.198011 9.362549 0.620079 -2.591507 4.323689 -0.407953 7.907795 -0.001164 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.638977 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= 332234 The rms potential error without charges in kcal/mol is= 4.09603 The rms potential error with partial charges in kcal/mol is= 0.54401 The RRMSE value at monopole order= 0.13281 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55548 The RRMSE value at monopole order with cloud penetration is= 0.13561 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37776 The RRMSE value at dipole order= 0.09223 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36613 The RRMSE value at dipole order with cloud penetration= 0.08939 ****************************************************** 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.