222 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.551000 0.000000 0.000000 }, { -5.467830 15.229169 0.000000 }, { -3.215468 -7.009146 14.632301 }] Zn 1.871726 0.663360 12.068137 0.583296 Zn 6.900319 5.282417 6.241115 0.594214 Zn -0.360826 8.701263 7.156951 0.615859 Zn 2.995976 7.556663 2.564164 0.583296 Zn -2.032617 2.937606 8.391186 0.594214 Zn 5.228528 -0.481240 7.475350 0.615859 H 5.328595 4.192208 12.854476 0.123940 H 5.379680 5.095087 10.696212 0.111289 H 3.701684 4.484260 9.202254 0.116933 H 2.262132 2.809820 9.772914 0.081075 H -3.960611 10.375707 1.621259 0.124521 H -2.930185 12.393185 1.943170 0.110669 H -4.117465 14.345409 1.479326 0.120175 H 7.376069 14.223282 0.478476 0.090866 H -6.967578 8.730425 9.926553 0.126153 H 4.258488 8.893453 9.983619 0.106209 H 2.985952 7.588980 8.564286 0.121874 H 4.040466 6.157403 7.146416 0.083449 H -5.303058 6.945710 11.512694 0.118759 H -5.331243 8.168230 13.490982 0.109275 H 0.780367 -4.839807 13.416357 0.115544 H 1.567913 -3.971916 11.461481 0.077948 H -4.462539 9.476732 4.241904 0.122777 H 9.528657 7.885694 2.632351 0.105360 H -2.189127 6.529394 2.831350 0.123496 H -0.864464 6.747094 4.688189 0.079301 H -4.977919 12.373208 4.680873 0.116982 H 6.575996 12.136441 3.541017 0.106846 H 5.079320 10.521695 4.247757 0.108780 H 5.620617 9.189491 5.986074 0.082666 H -0.460893 4.027815 1.777825 0.123940 H -0.511978 3.124936 3.936089 0.111289 H 1.166018 3.735763 5.430047 0.116933 H 2.605570 5.410203 4.859387 0.081075 H 8.828313 -2.155684 13.011042 0.124521 H 7.797887 -4.173162 12.689131 0.110669 H 8.985167 -6.125386 13.152975 0.120175 H -2.508367 -6.003259 14.153825 0.090866 H 11.835280 -0.510402 4.705748 0.126153 H 0.609214 -0.673430 4.648682 0.106209 H 1.881750 0.631043 6.068015 0.121874 H 0.827236 2.062620 7.485885 0.083449 H 10.170760 1.274313 3.119607 0.118759 H 10.198945 0.051793 1.141319 0.109275 H 4.087335 13.059830 1.215944 0.115544 H 3.299789 12.191939 3.170820 0.077948 H 9.330241 -1.256709 10.390397 0.122777 H -4.660955 0.334329 11.999950 0.105360 H 7.056829 1.690629 11.800951 0.123496 H 5.732166 1.472929 9.944112 0.079301 H 9.845621 -4.153185 9.951428 0.116982 H -1.708294 -3.916418 11.091284 0.106846 H -0.211618 -2.301672 10.384544 0.108780 H -0.752915 -0.969468 8.646227 0.082666 C 5.154786 6.272436 0.007316 0.180397 C 6.111534 7.231841 2.766968 0.237483 C 5.953991 7.469348 0.280940 0.121295 C 6.451043 7.922835 1.505664 0.116602 C 7.360493 9.768024 0.460917 0.113612 C 3.643236 2.325406 13.855326 0.123489 C 3.749397 2.994639 12.528176 0.190507 C 4.704877 3.929058 12.217971 -0.165211 C 4.728689 4.478396 10.937645 -0.006106 C 3.759454 4.084159 10.040685 -0.108435 C 2.886772 3.103645 10.396250 0.104664 C 8.010006 11.090370 0.711130 0.171789 C -4.376852 11.156821 1.341782 -0.172140 C -3.785927 12.351580 1.581752 -0.008584 C -4.484276 13.516903 1.275937 -0.145820 C 7.834624 13.437955 0.674549 0.052746 C -3.720996 4.970648 5.977295 0.181356 C -1.422816 5.940937 7.859009 0.251672 C -3.852652 5.910977 7.098129 0.118282 C -2.829349 6.411837 7.921928 0.093046 C -4.375760 7.605583 9.149578 0.135267 C -5.432587 7.090246 8.362360 0.107823 C 6.632768 7.313351 8.491124 0.194314 C 6.057785 8.205435 9.366136 -0.157631 C 4.671245 8.302590 9.395400 -0.010329 C 3.914317 7.530867 8.558433 -0.109484 C 4.551988 6.677728 7.722928 0.094654 C -4.547262 8.412170 10.387470 0.180512 C -5.010545 7.827963 11.524400 -0.180080 C -5.045002 8.554918 12.696448 -0.035853 C 0.820863 -5.370105 12.654014 -0.122585 C 1.280847 -4.855545 11.471724 0.096622 C 4.900287 -4.290559 9.023740 0.203227 C 2.905543 -1.878545 9.072027 0.245652 C -1.779301 11.082549 8.214574 0.118952 C 2.747808 -3.120824 8.254081 0.117109 C -4.007559 10.996740 6.692814 0.128757 C -2.973403 10.062693 6.496742 0.117690 C -2.889392 9.030219 5.412488 0.182260 C -3.724239 8.916764 4.326771 -0.148413 C -3.457161 7.970912 3.366892 -0.010889 C -2.386067 7.165442 3.481024 -0.110678 C -1.593155 7.315715 4.591616 0.104444 C -5.328085 10.912637 6.003633 0.188630 C -5.595683 11.728429 4.942791 -0.187742 C 6.775965 11.587762 4.266779 -0.018010 C 5.895795 10.627824 4.677947 -0.117303 C 6.229530 9.836130 5.713914 0.088774 C 2.928384 8.956733 -0.007316 0.180397 C -1.243832 0.988182 11.865333 0.237483 C -1.086289 0.750675 14.351361 0.121295 C -1.583341 0.297188 13.126637 0.116602 C -2.492791 -1.548001 14.171384 0.113612 C 1.224466 5.894617 0.776975 0.123489 C 1.118305 5.225384 2.104125 0.190507 C 0.162825 4.290965 2.414330 -0.165211 C 0.139013 3.741627 3.694656 -0.006106 C 1.108248 4.135864 4.591616 -0.108435 C 1.980930 5.116378 4.236051 0.104664 C -3.142304 -2.870347 13.921171 0.171790 C 9.244554 -2.936798 13.290519 -0.172140 C 8.653629 -4.131557 13.050549 -0.008584 C 9.351978 -5.296880 13.356364 -0.145820 C -2.966922 -5.217932 13.957752 0.052746 C 8.588698 3.249375 8.655006 0.181356 C 6.290518 2.279086 6.773292 0.251673 C 8.720354 2.309046 7.534172 0.118282 C 7.697051 1.808186 6.710373 0.093046 C 9.243462 0.614440 5.482723 0.135267 C 10.300289 1.129777 6.269941 0.107823 C -1.765066 0.906672 6.141177 0.194314 C -1.190083 0.014588 5.266165 -0.157631 C 0.196457 -0.082567 5.236901 -0.010329 C 0.953385 0.689156 6.073868 -0.109484 C 0.315714 1.542295 6.909373 0.094654 C 9.414964 -0.192147 4.244831 0.180512 C 9.878247 0.392060 3.107901 -0.180080 C 9.912704 -0.334895 1.935853 -0.035853 C 4.046839 13.590128 1.978287 -0.122585 C 3.586855 13.075568 3.160577 0.096622 C 5.435245 -2.718587 5.608561 0.203227 C 1.962159 10.098568 5.560274 0.245651 C 6.647003 -2.862526 6.417727 0.118952 C 2.119894 11.340847 6.378220 0.117109 C 8.875261 -2.776717 7.939487 0.128757 C 7.841105 -1.842670 8.135559 0.117690 C 7.757094 -0.810196 9.219813 0.182259 C 8.591941 -0.696741 10.305530 -0.148413 C 8.324863 0.249111 11.265409 -0.010889 C 7.253769 1.054581 11.151277 -0.110678 C 6.460857 0.904308 10.040685 0.104444 C 10.195787 -2.692614 8.628668 0.188630 C 10.463385 -3.508406 9.689510 -0.187742 C -1.908263 -3.367739 10.365522 -0.018010 C -1.028093 -2.407801 9.954354 -0.117303 C -1.361828 -1.616107 8.918387 0.088774 N 1.427298 -0.887353 13.428063 -0.260629 N 0.776031 -2.057845 13.461717 -0.066375 N 4.123804 4.425406 0.032191 -0.081881 N 4.867085 5.261836 0.813556 -0.279462 N 4.865882 7.097374 3.216180 -0.214403 N 4.951235 6.459675 4.385301 -0.065634 N 6.223406 6.233284 4.600395 -0.015925 N 6.988022 6.702170 3.602473 -0.244283 N 2.941413 1.192642 13.807039 -0.236155 N 7.171140 9.042740 1.574436 -0.248622 N 2.899072 2.547195 11.615121 -0.246980 N 7.252755 12.214618 0.351175 -0.296185 N 8.700543 4.544285 5.408098 -0.246151 N 9.105462 3.727371 4.417492 -0.074777 N 10.433217 3.669984 4.429198 -0.112870 N -2.634452 4.454000 5.434437 -0.285305 N -0.369949 6.746260 7.722928 -0.218466 N 0.724282 5.957058 7.825355 -0.064612 N 0.336711 4.725421 8.037523 -0.066945 N -1.025566 4.687495 8.059471 -0.222230 N -5.110921 6.277148 7.335172 -0.237473 N -3.107872 7.280990 8.905218 -0.244005 N 5.891245 6.548229 7.684884 -0.248981 N -4.128134 9.672947 10.327478 -0.301333 N 0.227265 9.898488 8.785234 -0.259296 N 1.270756 10.030586 9.622201 -0.085290 N 6.537019 -4.113994 10.346500 -0.109224 N 5.357037 -3.499586 9.976303 -0.279916 N 2.213904 -1.626263 10.163596 -0.228565 N 2.625217 -0.397483 10.526477 -0.018187 N 3.501444 0.069626 9.688046 -0.069126 N 3.709258 -0.864017 8.747190 -0.223546 N -1.917265 10.110642 7.305908 -0.236873 N 1.621898 -3.190570 7.525392 -0.245757 N -1.803980 8.227700 5.542716 -0.271301 N 7.411440 9.936138 6.382610 -0.317828 N 3.440404 9.107376 1.204238 -0.260629 N 4.091671 10.277868 1.170584 -0.066375 N 3.959366 10.803763 -0.032191 -0.081881 N 0.000617 2.958187 13.818745 -0.279462 N 0.001820 1.122649 11.416121 -0.214403 N -0.083533 1.760348 10.247000 -0.065634 N -1.355704 1.986739 10.031906 -0.015925 N -2.120320 1.517853 11.029828 -0.244283 N 1.926289 7.027381 0.825262 -0.236155 N -2.303438 -0.822717 13.057865 -0.248622 N 1.968630 5.672828 3.017180 -0.246980 N -2.385053 -3.994595 14.281126 -0.296185 N -3.832841 3.675738 9.224203 -0.246151 N -4.237760 4.492652 10.214809 -0.074778 N -5.565515 4.550039 10.203103 -0.112870 N 7.502154 3.766023 9.197864 -0.285305 N 5.237651 1.473763 6.909373 -0.218466 N 4.143420 2.262965 6.806946 -0.064612 N 4.530991 3.494602 6.594778 -0.066945 N 5.893268 3.532528 6.572830 -0.222230 N -3.572377 1.942875 7.297129 -0.237473 N 7.975574 0.939033 5.727083 -0.244005 N -1.023543 1.671794 6.947417 -0.248981 N 8.995836 -1.452924 4.304823 -0.301333 N 4.640437 -1.678465 5.847067 -0.259296 N 3.596946 -1.810563 5.010100 -0.085290 N -1.669317 12.334017 4.285801 -0.109224 N -0.489335 11.719609 4.655998 -0.279916 N 2.653798 9.846286 4.468705 -0.228565 N 2.242485 8.617506 4.105824 -0.018187 N 1.366258 8.150397 4.944255 -0.069127 N 1.158444 9.084040 5.885111 -0.223546 N 6.784967 -1.890619 7.326393 -0.236873 N 3.245804 11.410593 7.106909 -0.245757 N 6.671682 -0.007677 9.089585 -0.271301 N -2.543738 -1.716115 8.249691 -0.317828 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 1.871726 0.663360 12.068137 0.583296 118.379249 0.24971615E+04 0.85270842E+05 19.236525 16.052393 0.617554 1.996691 0.994806 52.879707 148.755900 0.463541 0.386958 -1.155287 -0.015384 0.009946 0.009773 0.020763 -0.039153 -0.007822 0.004593 0.024487 0.020906 -0.044524 0.004521 0.040003 22.589963 20.768424 1.165948 -0.252833 17.740824 3.215470 29.260641 0.000001 2 Zn 6.900319 5.282417 6.241115 0.594214 115.096565 0.24763211E+04 0.84369718E+05 18.928852 16.012861 0.638494 2.006587 0.994409 52.523728 147.517437 0.462982 0.388295 -1.154463 -0.006615 -0.031305 0.006607 0.032672 0.019215 0.020449 -0.023742 0.062881 -0.032880 -0.051964 0.005871 0.046093 22.300526 21.504801 -2.279200 2.276094 25.558922 -4.790516 19.837855 0.000003 3 Zn -0.360826 8.701263 7.156951 0.615859 111.822055 0.24201536E+04 0.82000736E+05 18.556597 15.835567 0.616216 2.004067 0.994446 52.056009 145.894120 0.465239 0.388558 -1.154039 0.016249 -0.021011 0.012453 0.029336 -0.031079 -0.045141 -0.024112 0.017570 0.008508 -0.066909 0.015830 0.051079 21.071479 22.149294 2.867794 -1.630982 25.565788 0.752275 15.499357 0.000003 4 Zn 2.995976 7.556663 2.564164 0.583296 118.379249 0.24971616E+04 0.85270844E+05 19.236525 16.052394 0.617553 1.996691 0.994806 52.879707 148.755902 0.463541 0.386958 -1.155287 0.015384 -0.009946 -0.009773 0.020763 -0.039153 -0.007822 0.004593 0.024487 0.020906 -0.044524 0.004521 0.040003 22.589964 20.768425 1.165948 -0.252833 17.740825 3.215470 29.260642 0.000001 5 Zn -2.032617 2.937606 8.391186 0.594214 115.096568 0.24763212E+04 0.84369721E+05 18.928852 16.012860 0.638494 2.006587 0.994409 52.523729 147.517438 0.462982 0.388295 -1.154463 0.006615 0.031305 -0.006607 0.032672 0.019215 0.020449 -0.023742 0.062881 -0.032880 -0.051964 0.005871 0.046093 22.300526 21.504800 -2.279200 2.276095 25.558922 -4.790516 19.837855 0.000003 6 Zn 5.228528 -0.481240 7.475350 0.615859 111.822052 0.24201535E+04 0.82000733E+05 18.556597 15.835567 0.616217 2.004067 0.994446 52.056008 145.894119 0.465239 0.388558 -1.154038 -0.016249 0.021011 -0.012453 0.029336 -0.031079 -0.045141 -0.024112 0.017570 0.008508 -0.066909 0.015830 0.051079 21.071480 22.149294 2.867794 -1.630982 25.565788 0.752275 15.499357 0.000003 7 H 5.328595 4.192208 12.854476 0.123940 1.081553 0.80641495E+01 0.79821400E+02 1.781260 1.693930 -1.069585 2.378034 0.997311 3.578790 10.266973 0.463748 1.334331 -0.697206 0.027492 0.016706 0.019859 0.037806 0.012982 0.009152 -0.002872 0.003579 -0.012203 -0.016712 0.000191 0.016521 1.796417 1.704856 0.202154 0.282072 1.533466 0.190878 2.150929 0.000001 8 H 5.379680 5.095087 10.696212 0.111289 1.091950 0.76230925E+01 0.74793914E+02 1.822867 1.665539 -1.204188 2.311682 0.994443 3.713016 10.788758 0.457469 1.364613 -0.689674 0.027807 0.024398 -0.012880 0.039171 0.012159 0.000344 -0.004375 -0.010079 0.029628 -0.018366 0.005621 0.012744 1.931028 2.056397 0.560022 -0.365446 2.057636 -0.364781 1.679053 0.000001 9 H 3.701684 4.484260 9.202254 0.116933 1.017352 0.71176596E+01 0.68977002E+02 1.768196 1.631102 -1.228169 2.299287 0.994441 3.758598 11.025099 0.450902 1.401705 -0.681791 -0.004140 0.014330 -0.030992 0.034394 0.006332 0.006562 -0.007235 0.007527 0.009595 -0.014244 0.004849 0.009395 1.864378 1.477241 0.047254 -0.024356 1.802913 -0.577327 2.312981 0.000001 10 H 2.262132 2.809820 9.772914 0.081075 1.261602 0.91360237E+01 0.94314642E+02 2.027606 1.835692 -1.575586 2.113036 0.990590 4.276885 12.982377 0.428954 1.383165 -0.683514 -0.023998 -0.008421 -0.033131 0.041767 0.008456 0.005705 -0.000559 -0.013816 0.056929 -0.021136 0.001234 0.019902 2.131993 2.402044 0.334204 0.605199 1.783840 0.165377 2.210094 0.000001 11 H -3.960611 10.375707 1.621259 0.124521 1.076953 0.79506963E+01 0.77877874E+02 1.730134 1.646089 -1.052520 2.389826 0.997059 3.456358 9.642852 0.489288 1.278006 -0.709672 0.017237 -0.024387 0.014711 0.033290 -0.003701 0.006952 0.000304 -0.001919 -0.030282 -0.013086 0.003222 0.009864 1.737897 1.594391 -0.288317 0.214636 2.035670 -0.288707 1.583631 -0.000000 12 H -2.930185 12.393185 1.943170 0.110669 1.241869 0.88856431E+01 0.88495389E+02 1.818744 1.674949 -1.150292 2.324199 0.997341 3.472065 9.417811 0.519432 1.183984 -0.731480 0.037744 0.001833 0.007603 0.038546 0.000954 -0.003906 0.003259 -0.002872 -0.077384 -0.026473 0.011737 0.014736 1.869365 2.382843 0.102408 0.520320 1.469517 0.026849 1.755734 0.000001 13 H -4.117465 14.345409 1.479326 0.120175 1.085580 0.76749095E+01 0.73440025E+02 1.657257 1.555558 -0.757100 2.522409 0.999849 3.154090 8.293806 0.541398 1.182307 -0.734217 0.017353 0.032225 0.012102 0.038549 0.002642 0.010446 0.003244 -0.005719 -0.047584 -0.020311 0.006403 0.013908 1.692779 1.440511 0.294921 0.055765 2.191048 0.083048 1.446778 0.000002 14 H 7.376069 14.223282 0.478476 0.090866 1.112641 0.77676432E+01 0.75736192E+02 1.771659 1.624847 -0.979536 2.408683 0.997216 3.585179 10.019484 0.492861 1.274580 -0.709275 -0.020933 0.034685 -0.009730 0.041665 0.000059 0.012492 -0.000450 -0.004208 -0.028940 -0.017409 0.006924 0.010485 1.836496 1.596432 -0.403155 0.051832 2.411476 -0.278414 1.501581 0.000000 15 H -6.967578 8.730425 9.926553 0.126153 0.928547 0.67857265E+01 0.65000736E+02 1.663095 1.595711 -1.206201 2.313466 0.995361 3.687920 10.766461 0.454403 1.407159 -0.680910 0.014273 0.024625 0.019756 0.034647 0.003756 -0.003043 0.014165 -0.000908 0.000294 -0.015459 0.001022 0.014437 1.670323 1.719453 0.188398 0.279748 1.683973 0.309518 1.607542 0.000000 16 H 4.258488 8.893453 9.983619 0.106209 1.088264 0.77284631E+01 0.75836660E+02 1.799619 1.663661 -1.043168 2.384837 0.996532 3.642871 10.471571 0.464785 1.342974 -0.694734 -0.017896 0.023922 0.023452 0.037981 0.000856 -0.002543 0.012361 0.000230 0.003160 -0.012643 -0.000079 0.012722 1.866285 1.701425 -0.352462 -0.288272 2.100591 0.477838 1.796838 0.000001 17 H 2.985952 7.588980 8.564286 0.121874 1.250588 0.89736632E+01 0.91769093E+02 2.000273 1.811581 -1.370064 2.234062 0.993068 3.858868 11.471531 0.436719 1.371440 -0.688367 -0.035039 0.006189 0.001388 0.035609 -0.006647 -0.001097 0.001857 0.022070 0.004892 -0.013843 0.001548 0.012295 2.127872 3.151215 -0.147689 0.031849 1.691211 0.015587 1.541188 0.000001 18 H 4.040466 6.157403 7.146416 0.083449 1.197549 0.87182659E+01 0.88937796E+02 1.960036 1.795427 -1.513977 2.144819 0.991403 4.180528 12.606687 0.433025 1.386554 -0.683228 -0.030186 -0.019136 -0.024392 0.043270 0.000017 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-2.575871 5.656513 0.000001 207 N -3.572377 1.942875 7.297129 -0.237473 41.321565 0.55839337E+03 0.13901397E+05 10.391472 7.918045 -0.527490 1.851947 0.996677 29.470345 85.682294 0.584334 0.421043 -1.066924 -0.074201 -0.037332 -0.056697 0.100568 -0.019955 -0.045227 -0.032346 -0.046612 0.027879 -0.071794 0.020664 0.051130 12.540086 16.265069 -4.277356 -3.217894 10.967337 4.554845 10.387853 0.000000 208 N 7.975574 0.939033 5.727083 -0.244005 39.038961 0.54004930E+03 0.13246083E+05 9.788525 7.647642 -0.015093 2.003971 0.997640 29.127787 82.283533 0.614892 0.406119 -1.083651 0.137128 0.068868 0.103713 0.185211 -0.081178 -0.115138 -0.062224 -0.130850 0.014284 -0.193073 0.088928 0.104145 11.419134 13.839465 -4.271644 -4.636795 10.746597 4.457653 9.671341 0.000002 209 N -1.023543 1.671794 6.947417 -0.248981 38.917864 0.55401962E+03 0.13680192E+05 9.772685 7.762025 -0.244559 1.951445 0.996266 28.637459 81.255697 0.608251 0.407808 -1.082177 0.060290 -0.073940 -0.071130 0.119003 0.029459 0.018139 -0.034390 0.047771 -0.039398 -0.062158 0.017600 0.044558 11.187402 17.109135 -0.447133 0.187972 8.688933 2.027852 7.764138 -0.000000 210 N 8.995836 -1.452924 4.304823 -0.301333 38.109299 0.53656103E+03 0.13023073E+05 9.342592 7.424289 0.668479 2.219114 0.998802 28.661359 78.239562 0.655073 0.385232 -1.107843 0.058215 0.076171 -0.197557 0.219590 -0.033546 0.078274 0.101046 -0.021533 -0.309564 -0.183346 0.072897 0.110449 10.564109 5.831850 1.473549 -0.675980 15.222551 4.620101 10.637925 0.000001 211 N 4.640437 -1.678465 5.847067 -0.259296 35.235851 0.54258738E+03 0.13318673E+05 9.057664 7.623070 -0.014677 2.005452 0.997678 29.160392 82.301166 0.621289 0.401626 -1.087099 -0.036499 -0.068032 -0.103550 0.129164 -0.005888 -0.004423 -0.026553 0.058981 0.017298 -0.046714 0.019198 0.027516 9.939714 11.953949 -0.751600 3.271416 9.273516 2.390987 8.591677 0.000002 212 N 3.596946 -1.810563 5.010100 -0.085290 26.745530 0.40947681E+03 0.92822951E+04 7.282268 6.419497 0.861380 2.284583 0.999225 26.652349 70.142775 0.715939 0.377402 -1.114368 0.250740 -0.158574 0.045948 0.300212 0.140492 -0.006037 0.032964 -0.025306 0.266210 -0.188018 0.073664 0.114354 7.775192 9.884452 -0.965917 2.357406 6.799418 1.052534 6.641705 0.000004 213 N -1.669317 12.334017 4.285801 -0.109224 28.065278 0.44242221E+03 0.10201525E+05 7.512408 6.650780 0.702396 2.229195 0.999717 27.022802 71.189022 0.708498 0.374921 -1.118779 0.205411 0.077251 0.189748 0.290113 -0.068539 -0.105747 -0.060287 -0.059055 -0.144195 -0.170925 0.071053 0.099872 8.018111 9.744184 -0.296379 3.049923 6.565456 1.293723 7.744693 0.000002 214 N -0.489335 11.719609 4.655998 -0.279916 32.186614 0.53912274E+03 0.13135571E+05 8.346349 7.484796 0.401641 2.113972 0.999499 29.490664 81.358603 0.645121 0.389676 -1.101750 -0.103873 0.188824 0.058566 0.223325 0.069074 0.052092 -0.093724 0.146636 0.054050 -0.170082 0.071178 0.098903 8.741050 10.478945 -0.401696 2.713621 7.871508 1.814671 7.872696 0.000002 215 N 2.653798 9.846286 4.468705 -0.228565 33.993229 0.48754012E+03 0.11556724E+05 8.727522 7.112554 0.779060 2.279869 0.997512 27.444360 74.110471 0.664064 0.389110 -1.104736 -0.127082 -0.138803 0.065974 0.199421 -0.056765 0.077463 0.082615 -0.083300 -0.002915 -0.149720 0.043694 0.106026 9.939794 8.582962 0.648919 -2.962854 10.788463 3.745241 10.447959 -0.000000 216 N 2.242485 8.617506 4.105824 -0.018187 30.119158 0.38236887E+03 0.85320739E+04 8.033565 6.233708 0.217270 2.126767 0.999172 24.881775 65.253717 0.720265 0.381102 -1.110162 -0.025632 0.096959 0.108333 0.147628 0.009309 0.011277 -0.020819 -0.001677 -0.072221 -0.037535 0.013674 0.023861 9.631495 7.691084 -0.206012 -3.591893 9.828572 4.327532 11.374829 0.000001 217 N 1.366258 8.150397 4.944255 -0.069127 29.663584 0.42796482E+03 0.98151669E+04 7.914728 6.650729 0.888327 2.319550 0.999740 26.050661 69.099707 0.689056 0.387580 -1.106293 0.105558 0.254625 0.034770 0.277822 -0.093342 -0.024741 0.008767 0.153607 0.257488 -0.163821 0.055499 0.108322 8.817002 8.690138 1.045381 -3.018636 9.135192 2.204950 8.625675 0.000001 218 N 1.158444 9.084040 5.885111 -0.223546 36.825730 0.52240562E+03 0.12702212E+05 9.360730 7.479820 -0.062222 2.007222 0.996723 28.344080 79.616149 0.627233 0.401611 -1.087119 0.049714 -0.021179 -0.089927 0.104914 -0.000888 0.016030 0.022237 -0.017696 -0.036514 -0.031979 0.002776 0.029203 10.770998 11.883243 3.058079 -3.921917 11.125493 1.307557 9.304260 0.000000 219 N 6.784967 -1.890619 7.326393 -0.236873 42.315560 0.55388178E+03 0.13773265E+05 10.572325 7.921691 -0.558239 1.840004 0.996746 29.583197 86.208675 0.579744 0.424864 -1.063580 0.074196 -0.066009 -0.013381 0.100207 0.044200 0.009454 -0.011616 -0.006585 0.122616 -0.066803 0.023667 0.043136 12.692534 13.711881 0.975465 5.188935 11.840494 5.184304 12.525228 -0.000000 220 N 3.245804 11.410593 7.106909 -0.245757 39.817378 0.54977639E+03 0.13489631E+05 9.799094 7.637105 0.221740 2.083401 0.997483 28.708495 80.036328 0.627465 0.397835 -1.093718 -0.128596 0.141216 0.003959 0.191036 0.151140 0.007166 -0.009314 0.021647 0.280461 -0.198739 0.093845 0.104894 11.517217 12.982352 2.321792 4.935497 10.539187 4.876028 11.030111 0.000000 221 N 6.671682 -0.007677 9.089585 -0.271301 37.921490 0.58491708E+03 0.14658761E+05 9.619825 8.012370 -0.406942 1.888635 0.996324 29.431468 84.474384 0.593805 0.411584 -1.078336 0.064503 0.003303 0.110100 0.127647 -0.008962 -0.043836 0.008731 -0.047244 -0.100420 -0.066014 0.018580 0.047434 10.521856 10.268659 -3.018861 0.156665 11.865685 3.690783 9.431226 -0.000000 222 N -2.543738 -1.716115 8.249691 -0.317828 35.768323 0.56282316E+03 0.13819587E+05 8.896163 7.586997 0.662025 2.209307 0.999248 29.087182 79.767274 0.650405 0.383530 -1.109477 0.076518 -0.140237 0.167354 0.231363 0.053374 -0.038902 0.132006 0.103908 -0.226956 -0.194729 0.078927 0.115802 9.732333 14.515202 3.011417 2.154283 8.003201 -0.702168 6.678597 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000180 The total net atomic charge of the unit cell is -0.000004 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= 78294 The rms potential error without charges in kcal/mol is= 8.36340 The rms potential error with partial charges in kcal/mol is= 3.47340 The RRMSE value at monopole order= 0.41531 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.46495 The RRMSE value at monopole order with cloud penetration is= 0.41430 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.77263 The RRMSE value at dipole order= 0.09238 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75676 The RRMSE value at dipole order with cloud penetration= 0.09048 ****************************************************** 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.