218 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.701000 0.000000 0.000000 }, { 6.850529 12.602518 0.000000 }, { 6.850514 1.906307 23.481651 }] Zn 16.591242 2.869950 22.456207 0.928756 Zn 16.591246 6.290770 12.766269 0.928973 Zn 10.810801 11.638875 1.025444 0.928756 Zn 10.810797 8.218055 10.715382 0.928973 Zn 6.850500 0.000000 0.000000 1.035134 Zn 13.701022 7.254412 11.740825 1.035336 Si 9.710197 7.230784 19.424257 0.628969 Si 9.710184 1.929936 15.798220 0.628435 Si 17.691846 7.278041 4.057394 0.628967 Si 17.691859 12.578889 7.683431 0.628435 H 10.823821 9.906070 19.022485 0.103953 H 24.241215 12.011169 20.006367 0.119945 H 21.302348 10.512374 22.361576 0.113186 H 21.584583 8.408345 21.375347 0.106625 H 20.615920 7.530887 18.670261 0.107626 H 18.607351 6.429057 19.146938 0.124242 H 20.647424 3.614060 21.232109 0.122212 H 8.953623 4.715890 20.755431 0.103091 H 11.033434 4.598896 19.485074 0.100763 H 12.829633 3.640345 20.593408 0.111748 H 13.633891 7.202190 22.352184 0.120399 H 11.741784 8.103215 21.342473 0.102519 H 12.128150 7.652049 17.911803 0.103811 H 12.728254 7.899129 15.692787 0.123966 H 8.850869 7.507146 14.605587 0.120505 H 8.285018 7.156038 16.831647 0.098489 H 17.674324 11.857168 16.199991 0.104457 H 17.390708 9.752069 15.216110 0.120790 H 14.451846 11.250864 12.860900 0.113613 H 14.734092 13.354893 13.847130 0.107419 H 6.914905 1.629833 16.552216 0.107136 H 18.607341 2.731663 16.075538 0.124092 H 6.946425 5.546659 13.990368 0.122861 H 8.953620 4.444829 14.467045 0.103303 H 11.033432 4.561823 15.737403 0.100446 H 12.829635 5.520375 14.629069 0.111568 H 13.633875 1.958529 12.870293 0.119962 H 18.592294 13.660022 13.880004 0.102395 H 12.128136 1.508670 17.310673 0.104310 H 19.578769 13.864109 19.529689 0.121699 H 8.850858 1.653574 20.616890 0.120183 H 8.285007 2.004682 18.390829 0.097198 H 16.578222 4.602755 4.459166 0.103953 H 3.160828 2.497656 3.475284 0.119945 H 6.099695 3.996451 1.120075 0.113186 H 5.817460 6.100480 2.106304 0.106623 H 6.786123 6.977938 4.811390 0.107627 H 8.794692 8.079768 4.334713 0.124244 H 6.754619 10.894765 2.249542 0.122212 H 18.448420 9.792935 2.726220 0.103091 H 16.368609 9.909929 3.996577 0.100761 H 14.572410 10.868480 2.888243 0.111746 H 13.768152 7.306635 1.129467 0.120400 H 15.660259 6.405610 2.139178 0.102518 H 15.273893 6.856776 5.569848 0.103810 H 14.673789 6.609696 7.788864 0.123965 H 18.551174 7.001679 8.876064 0.120505 H 19.117025 7.352787 6.650004 0.098489 H 9.727719 2.651657 7.281660 0.104458 H 10.011335 4.756756 8.265541 0.120790 H 12.950197 3.257961 10.620751 0.113612 H 12.667951 1.153932 9.634521 0.107419 H 20.487138 12.878992 6.929435 0.107135 H 8.794702 11.777162 7.406113 0.124090 H 20.455618 8.962166 9.491283 0.122859 H 18.448423 10.063996 9.014606 0.103303 H 16.368611 9.947002 7.744248 0.100447 H 14.572408 8.988450 8.852582 0.111569 H 13.768168 12.550296 10.611358 0.119964 H 8.809749 0.848803 9.601647 0.102396 H 15.273907 13.000155 6.170978 0.104310 H 7.823274 0.644716 3.951962 0.121700 H 11.700656 0.252733 2.864761 0.120183 H 19.117036 12.504143 5.090822 0.097198 C 23.080733 8.959864 20.105929 -0.190860 C 23.869913 10.029781 19.698757 -0.079876 C 23.702764 11.279529 20.283450 -0.099589 C 22.745065 11.458717 21.276724 -0.023143 C 21.955885 10.389480 21.682957 -0.088670 C 22.124404 9.139733 21.098263 -0.080536 C 22.647792 12.841046 21.949943 0.608333 C 21.824345 6.227965 19.667526 -0.176746 C 20.621398 6.737255 19.189675 -0.077530 C 19.429410 6.081260 19.473333 -0.097434 C 19.438998 4.918128 20.233434 -0.002808 C 20.640575 4.408548 20.710816 -0.092131 C 8.132934 5.063687 20.429036 -0.080672 C 18.155213 4.243889 20.607497 0.544164 C 11.185520 6.459054 20.312802 -0.182200 C 11.541742 5.124454 20.090901 -0.075898 C 12.625490 4.556963 20.741342 -0.085269 C 13.417410 5.298349 21.602649 -0.010547 C 13.089960 6.656691 21.795668 -0.087860 C 11.971959 7.194711 21.173405 -0.083034 C 14.598435 4.698340 22.276338 0.579808 C 10.145615 7.398626 17.615465 -0.189584 C 11.455431 7.611796 17.242107 -0.076480 C 11.814397 7.768292 15.919150 -0.094131 C 10.864917 7.737263 14.923763 -0.019854 C 9.524959 7.522408 15.274814 -0.101655 C 9.190654 7.335406 16.603875 -0.081456 C 11.264986 7.834260 13.485747 0.601170 C 16.230240 12.803373 15.116548 -0.190332 C 17.019416 11.733456 15.523719 -0.080701 C 16.852260 10.483709 14.939026 -0.100449 C 15.894560 10.304520 13.945753 -0.022679 C 15.105384 11.373757 13.539520 -0.089948 C 15.273910 12.623505 14.124213 -0.080500 C 15.797279 8.922191 13.272534 0.607463 C 8.123336 2.932755 15.554950 -0.177214 C 6.920387 2.423464 16.032802 -0.075547 C 5.728402 3.079460 15.749143 -0.099285 C 19.438995 4.242591 14.989042 -0.000747 C 6.939573 4.752172 14.511660 -0.093462 C 8.132929 4.097032 14.793440 -0.080653 C 18.155212 4.916831 14.614980 0.543077 C 11.185509 2.701666 14.909674 -0.183537 C 11.541738 4.036265 15.131576 -0.075208 C 12.625488 4.603756 14.481134 -0.084922 C 13.417404 3.862371 13.619827 -0.009770 C 13.089947 2.504029 13.426808 -0.087761 C 11.971944 1.966008 14.049072 -0.082231 C 14.598431 4.462380 12.946139 0.578982 C 10.145602 1.762094 17.607012 -0.189031 C 11.455417 1.548923 17.980370 -0.077784 C 18.664912 13.994946 19.303326 -0.090015 C 17.715434 14.025974 20.298713 -0.021612 C 9.524947 1.638312 19.947663 -0.100201 C 9.190643 1.825314 18.618601 -0.081379 C 18.115503 13.928978 21.736730 0.600643 C 4.321310 5.548961 3.375722 -0.190859 C 3.532130 4.479044 3.782894 -0.079876 C 3.699279 3.229296 3.198201 -0.099588 C 4.656978 3.050108 2.204927 -0.023143 C 5.446158 4.119345 1.798694 -0.088673 C 5.277639 5.369092 2.383388 -0.080536 C 4.754251 1.667779 1.531708 0.608333 C 5.577698 8.280860 3.814125 -0.176744 C 6.780645 7.771570 4.291976 -0.077530 C 7.972633 8.427565 4.008318 -0.097436 C 7.963045 9.590697 3.248217 -0.002805 C 6.761468 10.100277 2.770835 -0.092131 C 19.269109 9.445138 3.052615 -0.080673 C 9.246830 10.264936 2.874154 0.544159 C 16.216523 8.049771 3.168849 -0.182201 C 15.860301 9.384371 3.390750 -0.075897 C 14.776553 9.951862 2.740309 -0.085272 C 13.984633 9.210476 1.879002 -0.010544 C 14.312083 7.852134 1.685983 -0.087858 C 15.430084 7.314114 2.308246 -0.083037 C 12.803608 9.810485 1.205313 0.579806 C 17.256428 7.110199 5.866186 -0.189583 C 15.946612 6.897029 6.239544 -0.076479 C 15.587646 6.740533 7.562501 -0.094131 C 16.537126 6.771562 8.557888 -0.019854 C 17.877084 6.986417 8.206837 -0.101654 C 18.211389 7.173419 6.877776 -0.081456 C 16.137057 6.674565 9.995904 0.601169 C 11.171803 1.705452 8.365103 -0.190331 C 10.382627 2.775369 7.957932 -0.080701 C 10.549783 4.025116 8.542625 -0.100449 C 11.507483 4.204305 9.535898 -0.022678 C 12.296659 3.135068 9.942131 -0.089947 C 12.128133 1.885320 9.357438 -0.080500 C 11.604764 5.586634 10.209117 0.607463 C 19.278707 11.576070 7.926701 -0.177212 C 20.481656 12.085361 7.448849 -0.075549 C 21.673641 11.429365 7.732508 -0.099285 C 7.963048 10.266234 8.492609 -0.000744 C 20.462470 9.756653 8.969991 -0.093461 C 19.269114 10.411793 8.688211 -0.080655 C 9.246831 9.591994 8.866671 0.543063 C 16.216534 11.807159 8.571977 -0.183540 C 15.860305 10.472560 8.350075 -0.075207 C 14.776555 9.905069 9.000517 -0.084922 C 13.984639 10.646454 9.861824 -0.009768 C 14.312096 12.004796 10.054843 -0.087761 C 15.430099 12.542817 9.432579 -0.082230 C 12.803612 10.046445 10.535512 0.578985 C 17.256441 12.746731 5.874639 -0.189031 C 15.946626 12.959902 5.501281 -0.077784 C 8.737131 0.513879 4.178325 -0.090015 C 9.686609 0.482851 3.182938 -0.021613 C 11.026567 0.267995 3.533988 -0.100201 C 18.211400 12.683511 4.863050 -0.081379 C 9.286540 0.579847 1.744921 0.600642 O 23.435601 13.715454 21.560852 -0.527366 O 21.766818 12.976294 22.828861 -0.537070 O 17.078315 4.464929 20.039241 -0.387314 O 18.205906 3.670127 21.767490 -0.486271 O 14.727222 3.401249 22.171845 -0.586796 O 15.419127 5.401939 22.863144 -0.427361 O 12.510406 7.776004 13.271125 -0.536507 O 10.363460 7.958424 12.618335 -0.525673 O 16.585085 8.047784 13.661625 -0.527338 O 14.916304 8.786943 12.393615 -0.536264 O 17.078314 4.695790 15.183236 -0.387440 O 18.205907 5.490593 13.454986 -0.485448 O 14.727223 5.759470 13.050632 -0.587920 O 15.419119 3.758780 12.359332 -0.425891 O 19.360924 13.987234 21.951352 -0.536162 O 17.213977 13.804814 22.604142 -0.524754 O 3.966442 0.793371 1.920799 -0.527366 O 5.635225 1.532531 0.652790 -0.537072 O 10.323728 10.043896 3.442410 -0.387310 O 9.196137 10.838698 1.714161 -0.486270 O 12.674821 11.107576 1.309806 -0.586799 O 11.982916 9.106886 0.618507 -0.427364 O 14.891637 6.732821 10.210526 -0.536508 O 17.038583 6.550401 10.863316 -0.525673 O 10.816958 6.461041 9.820026 -0.527340 O 12.485739 5.721882 11.088036 -0.536265 O 10.323729 9.813035 8.298415 -0.387420 O 9.196136 9.018232 10.026665 -0.485442 O 12.674820 8.749355 10.431019 -0.587924 O 11.982924 10.750045 11.122319 -0.425909 O 8.041119 0.521591 1.530299 -0.536161 O 10.188066 0.704011 0.877509 -0.524755 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 16.591242 2.869950 22.456207 0.928756 92.151261 0.18335002E+04 0.58201734E+05 17.070821 14.270491 -0.008800 1.872198 0.998213 45.742537 125.798146 0.463258 0.416513 -1.129423 0.040072 -0.000266 -0.005138 0.040401 -0.023179 0.050912 0.015340 0.038833 -0.020546 -0.060638 -0.001604 0.062242 20.700831 23.086084 2.370417 -5.122688 19.383379 -3.764228 19.633031 0.017815 2 Zn 16.591246 6.290770 12.766269 0.928973 92.153731 0.18335898E+04 0.58206096E+05 17.072000 14.271634 -0.012624 1.871128 0.998213 45.742699 125.805943 0.463194 0.416559 -1.129376 0.039603 0.000489 0.004911 0.039909 0.023360 -0.051162 0.015123 0.039106 -0.019975 -0.060739 -0.001890 0.062629 20.701453 23.084739 -2.368315 5.120375 19.384753 -3.763374 19.634866 0.017833 3 Zn 10.810801 11.638875 1.025444 0.928756 92.150803 0.18334905E+04 0.58201336E+05 17.070755 14.270446 -0.008790 1.872202 0.998213 45.742426 125.797664 0.463259 0.416512 -1.129423 -0.040071 0.000263 0.005137 0.040400 -0.023178 0.050911 0.015341 0.038828 -0.020543 -0.060638 -0.001602 0.062239 20.700737 23.085982 2.370402 -5.122652 19.383298 -3.764194 19.632930 0.017817 4 Zn 10.810797 8.218055 10.715382 0.928973 92.153441 0.18335842E+04 0.58205862E+05 17.071950 14.271599 -0.012603 1.871134 0.998213 45.742654 125.805671 0.463196 0.416558 -1.129376 -0.039601 -0.000491 -0.004912 0.039908 0.023361 -0.051165 0.015119 0.039109 -0.019969 -0.060737 -0.001896 0.062633 20.701378 23.084644 -2.368271 5.120328 19.384696 -3.763343 19.634794 0.017833 5 Zn 6.850500 0.000000 0.000000 1.035134 83.721316 0.14724941E+04 0.44571856E+05 17.306659 13.888792 0.135740 1.920474 0.998699 44.561315 122.548221 0.411901 0.491255 -1.075915 -0.000000 0.000000 0.000000 0.000000 -0.018993 -0.007919 -0.006424 -0.148671 0.217258 -0.113338 0.039642 0.073695 21.559731 24.311107 -2.476549 2.923625 20.582541 1.247028 19.785545 0.070510 6 Zn 13.701022 7.254412 11.740825 1.035336 83.669744 0.14716211E+04 0.44539279E+05 17.300477 13.885379 0.135318 1.920488 0.998647 44.553183 122.521485 0.411916 0.491305 -1.075876 0.000000 -0.000001 0.000001 0.000001 0.019187 0.008255 -0.006991 -0.147789 0.217334 -0.113012 0.039099 0.073912 21.549786 24.298588 2.469577 -2.926283 20.570664 1.243437 19.780107 0.070545 7 Si 9.710197 7.230784 19.424257 0.628969 127.323072 0.25232705E+04 0.89463165E+05 19.911611 15.444254 0.257774 1.836287 0.997053 55.419352 178.094789 0.487331 0.354488 -1.140272 0.009860 -0.006188 0.006990 0.013578 0.019101 0.004824 -0.010313 0.020496 -0.057184 -0.027461 -0.003774 0.031236 24.952635 23.323790 -1.788361 -1.858246 24.778942 2.005671 26.755174 0.001768 8 Si 9.710184 1.929936 15.798220 0.628435 127.493492 0.25276612E+04 0.89662374E+05 19.930916 15.459498 0.258091 1.835893 0.997044 55.476190 178.350473 0.486980 0.354571 -1.140147 0.009536 0.007339 -0.006692 0.013769 -0.019173 -0.004593 -0.010634 0.018691 -0.053894 -0.026980 -0.003399 0.030379 24.976041 23.344084 1.790491 1.858303 24.798919 2.005044 26.785119 0.001774 9 Si 17.691846 7.278041 4.057394 0.628967 127.322942 0.25232690E+04 0.89463100E+05 19.911600 15.444252 0.257774 1.836287 0.997053 55.419322 178.094689 0.487331 0.354488 -1.140272 -0.009860 0.006188 -0.006990 0.013578 0.019102 0.004823 -0.010313 0.020494 -0.057181 -0.027460 -0.003775 0.031235 24.952614 23.323756 -1.788367 -1.858250 24.778924 2.005671 26.755163 0.001767 10 Si 17.691859 12.578889 7.683431 0.628435 127.493284 0.25276570E+04 0.89662186E+05 19.930895 15.459484 0.258093 1.835894 0.997044 55.476131 178.350226 0.486981 0.354571 -1.140147 -0.009537 -0.007338 0.006692 0.013769 -0.019172 -0.004592 -0.010633 0.018691 -0.053894 -0.026978 -0.003400 0.030378 24.976010 23.344048 1.790498 1.858288 24.798883 2.005037 26.785099 0.001771 11 H 10.823821 9.906070 19.022485 0.103953 1.237149 0.90193577E+01 0.89881494E+02 1.798920 1.675642 -0.966794 2.407206 0.998187 3.433470 9.221220 0.526494 1.167395 -0.736365 0.027714 -0.000747 -0.028601 0.039833 0.006196 -0.014452 -0.001630 -0.005173 -0.013322 -0.017379 0.001992 0.015388 1.864383 1.825737 -0.175384 -0.552058 1.684676 0.278818 2.082736 0.000256 12 H 24.241215 12.011169 20.006367 0.119945 1.152064 0.83224543E+01 0.80697269E+02 1.665487 1.572045 -1.008907 2.397174 0.998192 3.245634 8.396560 0.567269 1.113550 -0.750544 0.025009 0.029817 -0.014918 0.041678 0.008477 -0.014775 -0.004036 0.001233 -0.008732 -0.015813 -0.003302 0.019115 1.696307 1.589384 0.348330 -0.191835 2.056032 -0.101964 1.443505 0.000082 13 H 21.302348 10.512374 22.361576 0.113186 1.144643 0.83603959E+01 0.83225388E+02 1.812756 1.691286 -1.301419 2.258161 0.993453 3.728258 10.609957 0.479555 1.283034 -0.706426 -0.030818 0.004392 0.025391 0.040171 0.004723 -0.012333 0.001785 0.001275 -0.018517 -0.015478 0.002554 0.012925 1.871303 1.810269 -0.189296 -0.546999 1.648633 0.247886 2.155008 0.000295 14 H 21.584583 8.408345 21.375347 0.106625 1.158666 0.86502967E+01 0.85757768E+02 1.754779 1.668160 -0.977026 2.403166 0.998409 3.456857 9.420433 0.512139 1.206356 -0.726515 -0.025959 -0.028598 0.015760 0.041715 0.006595 -0.016077 -0.004279 -0.001501 -0.015195 -0.018113 -0.000639 0.018752 1.781254 1.633163 0.401924 -0.117477 2.197687 -0.007757 1.512912 0.000201 15 H 20.615920 7.530887 18.670261 0.107626 1.194689 0.88005153E+01 0.87052262E+02 1.753891 1.654376 -0.839458 2.473868 0.998900 3.343069 8.907862 0.530936 1.166250 -0.737489 -0.003177 0.034876 -0.023038 0.041918 -0.003251 0.004061 -0.016915 0.002596 -0.027396 -0.021030 0.003753 0.017276 1.794911 1.549695 0.087802 -0.074123 2.081525 -0.400058 1.753511 -0.000125 16 H 18.607351 6.429057 19.146938 0.124242 1.201837 0.88564792E+01 0.87408185E+02 1.741777 1.646609 -0.929221 2.442277 0.998514 3.229411 8.488062 0.540585 1.148024 -0.743250 -0.034570 0.018805 -0.014680 0.042002 -0.007331 0.004869 -0.013932 0.005146 -0.021078 -0.017547 -0.000408 0.017954 1.767669 2.243354 -0.206236 0.244109 1.544776 -0.151825 1.514878 0.000387 17 H 20.647424 3.614060 21.232109 0.122212 1.121979 0.81989407E+01 0.79771921E+02 1.685911 1.600496 -0.965506 2.423220 0.998431 3.274814 8.687286 0.537317 1.171609 -0.735783 0.002835 -0.032462 0.025835 0.041585 -0.001884 0.007399 -0.013104 -0.008990 -0.016860 -0.015882 -0.001263 0.017145 1.710327 1.586052 0.034936 -0.080345 1.962121 -0.395445 1.582810 0.000240 18 H 8.953623 4.715890 20.755431 0.103091 1.223042 0.90253781E+01 0.91128130E+02 1.864283 1.735653 -1.245967 2.274957 0.995452 3.698885 10.431085 0.484649 1.251675 -0.714339 0.031106 -0.017104 0.017805 0.039713 -0.003009 0.006222 -0.014693 0.004543 -0.002699 -0.016329 -0.000170 0.016499 1.933151 2.594885 -0.302439 0.273331 1.676627 -0.124272 1.527941 0.000183 19 H 11.033434 4.598896 19.485074 0.100763 1.094466 0.81272437E+01 0.80935123E+02 1.815341 1.712340 -1.190297 2.308113 0.993705 3.811031 11.114801 0.454616 1.352906 -0.691948 -0.019692 -0.021470 -0.026879 0.039638 -0.001535 0.012777 0.008348 -0.002478 -0.004730 -0.016617 0.002686 0.013931 1.868567 1.841648 0.233590 0.406061 1.838076 0.348901 1.925977 0.000278 20 H 12.829633 3.640345 20.593408 0.111748 1.167193 0.87755146E+01 0.88681901E+02 1.854436 1.747483 -1.375624 2.217875 0.993085 3.843532 11.126530 0.464471 1.304922 -0.701387 0.011758 -0.037217 -0.005653 0.039438 -0.007444 0.000080 0.006210 -0.008110 -0.015797 -0.009499 -0.003222 0.012721 1.904235 1.614268 -0.202093 0.118206 2.531507 0.114975 1.566929 0.000072 21 H 13.633891 7.202190 22.352184 0.120399 1.175301 0.87109976E+01 0.85750835E+02 1.723199 1.638531 -0.889931 2.457576 0.998817 3.251998 8.580037 0.538348 1.155773 -0.740844 0.023120 0.027463 0.023148 0.042715 0.003842 0.009564 0.010713 -0.017207 -0.012767 -0.015854 -0.003031 0.018886 1.742400 1.729626 0.216493 0.324381 1.720879 0.274316 1.776696 0.000443 22 H 11.741784 8.103215 21.342473 0.102519 1.263659 0.93407170E+01 0.94215742E+02 1.846836 1.721794 -1.058470 2.359848 0.997617 3.526206 9.631970 0.510211 1.190182 -0.730376 -0.006713 0.037168 0.011593 0.039509 -0.000550 0.008282 0.012310 -0.014225 -0.016545 -0.016952 -0.000372 0.017324 1.912677 1.634384 -0.427473 0.054016 2.565112 0.129375 1.538535 -0.000053 23 H 12.128150 7.652049 17.911803 0.103811 1.222724 0.90858735E+01 0.90668442E+02 1.785851 1.684125 -0.963258 2.409237 0.998517 3.400105 9.123928 0.524328 1.170613 -0.736202 0.031694 0.000798 0.024182 0.039874 0.001697 0.004058 0.001252 0.033468 0.003271 -0.017426 0.000105 0.017320 1.827687 1.802800 0.016838 0.410702 1.428531 0.009030 2.251731 0.000095 24 H 12.728254 7.899129 15.692787 0.123966 1.083291 0.78285110E+01 0.75494269E+02 1.668313 1.580106 -0.858847 2.474321 0.999285 3.236226 8.621915 0.531064 1.195982 -0.730049 0.040798 0.003944 -0.007965 0.041755 0.002196 0.002142 -0.002976 0.032563 -0.006657 -0.016027 -0.001703 0.017730 1.705756 2.095743 0.168342 -0.316231 1.394924 -0.025792 1.626599 0.000264 25 H 8.850869 7.507146 14.605587 0.120505 1.169657 0.86643252E+01 0.85573763E+02 1.742779 1.653040 -0.997368 2.407845 0.997936 3.337113 8.954092 0.524369 1.182670 -0.733179 -0.031064 0.001908 -0.027504 0.041534 0.000468 0.007822 0.000481 0.026275 0.002941 -0.013646 -0.002939 0.016585 1.770056 1.891844 0.055800 0.367145 1.432619 -0.028365 1.985704 0.000019 26 H 8.285018 7.156038 16.831647 0.098489 1.233406 0.91496408E+01 0.92324450E+02 1.847631 1.726704 -1.160992 2.312643 0.996095 3.651319 10.158403 0.496742 1.221976 -0.721557 -0.036299 -0.006564 0.006093 0.037387 0.001594 0.003171 -0.001348 0.029097 0.009201 -0.016291 0.002306 0.013985 1.908416 2.414922 0.220924 -0.406229 1.480268 -0.063841 1.830059 0.000289 27 H 17.674324 11.857168 16.199991 0.104457 1.240246 0.90501311E+01 0.90309408E+02 1.806210 1.681874 -0.985923 2.399630 0.998016 3.436474 9.250341 0.523679 1.172096 -0.735264 0.027221 0.000473 0.028514 0.039424 -0.005921 0.014555 -0.001802 -0.004991 -0.014404 -0.017478 0.002063 0.015415 1.872273 1.833271 0.176586 0.555752 1.691435 0.280793 2.092112 0.000256 28 H 17.390708 9.752069 15.216110 0.120790 1.152498 0.83285823E+01 0.80796396E+02 1.668432 1.574650 -1.016189 2.394994 0.998144 3.244760 8.404802 0.565532 1.116421 -0.749831 0.024450 -0.029617 0.014664 0.041110 -0.008768 0.014894 -0.004124 0.001547 -0.008711 -0.015906 -0.003575 0.019481 1.699382 1.592079 -0.349301 0.192366 2.060248 -0.102191 1.445818 0.000092 29 H 14.451846 11.250864 12.860900 0.113613 1.145030 0.83665730E+01 0.83327606E+02 1.815503 1.693740 -1.307803 2.255780 0.993382 3.731096 10.631189 0.478286 1.285811 -0.705829 -0.030656 -0.004124 -0.025056 0.039807 -0.004748 0.012377 0.001737 0.001669 -0.018686 -0.015480 0.002370 0.013110 1.874205 1.812933 0.189724 0.548163 1.651183 0.248508 2.158498 0.000302 30 H 14.734092 13.354893 13.847130 0.107419 1.162220 0.86860911E+01 0.86237674E+02 1.761669 1.674191 -0.998869 2.394493 0.998249 3.462089 9.454461 0.509820 1.210088 -0.725651 -0.025905 0.027883 -0.015879 0.041239 -0.006723 0.016117 -0.004248 -0.002124 -0.014562 -0.018210 -0.000544 0.018754 1.788459 1.639383 -0.404701 0.118301 2.207802 -0.007844 1.518192 0.000214 31 H 6.914905 1.629833 16.552216 0.107136 1.195009 0.88000922E+01 0.87011300E+02 1.750563 1.651416 -0.826312 2.478432 0.999038 3.344542 8.897963 0.533041 1.162136 -0.738444 -0.003385 -0.035128 0.023100 0.042178 0.003218 -0.003911 -0.017108 0.003085 -0.027193 -0.021242 0.003995 0.017247 1.791405 1.546808 -0.087560 0.073961 2.077231 -0.398903 1.750176 -0.000121 32 H 18.607341 2.731663 16.075538 0.124092 1.204386 0.88810826E+01 0.87725772E+02 1.745666 1.650031 -0.936719 2.439429 0.998458 3.232072 8.503096 0.539380 1.149608 -0.742875 -0.034473 -0.018623 0.014710 0.041852 0.007469 -0.004939 -0.014071 0.005047 -0.020953 -0.017646 -0.000538 0.018183 1.771704 2.249131 0.206987 -0.245010 1.547999 -0.152389 1.517982 0.000392 33 H 6.946425 5.546659 13.990368 0.122861 1.118191 0.81649797E+01 0.79360487E+02 1.682288 1.597327 -0.922601 2.443440 0.998621 3.269374 8.668925 0.537766 1.171827 -0.735736 0.003137 0.032559 -0.025426 0.041429 0.001726 -0.007340 -0.013021 -0.008658 -0.016073 -0.015714 -0.001168 0.016883 1.706576 1.582904 -0.034717 0.080036 1.957333 -0.393837 1.579492 0.000258 34 H 8.953620 4.444829 14.467045 0.103303 1.222066 0.90152358E+01 0.90987121E+02 1.862105 1.733750 -1.234247 2.279796 0.995539 3.696304 10.416726 0.485374 1.250337 -0.714633 0.031128 0.016809 -0.017634 0.039528 0.003190 -0.006119 -0.014823 0.004775 -0.002607 -0.016457 -0.000166 0.016624 1.930824 2.591269 0.301916 -0.272932 1.674814 -0.124018 1.526387 0.000193 35 H 11.033432 4.561823 15.737403 0.100446 1.093291 0.81096189E+01 0.80637252E+02 1.806638 1.704738 -1.157936 2.320781 0.994288 3.797781 11.032627 0.458379 1.343836 -0.693788 -0.019889 0.021627 0.027065 0.039947 0.001540 -0.012766 0.008353 -0.002529 -0.004899 -0.016633 0.002728 0.013905 1.859291 1.832613 -0.231754 -0.402745 1.829006 0.346087 1.916253 0.000281 36 H 12.829635 5.520375 14.629069 0.111568 1.166692 0.87705779E+01 0.88620225E+02 1.854007 1.747047 -1.370636 2.219707 0.993166 3.843355 11.125557 0.464504 1.305005 -0.701371 0.011590 0.037330 0.005499 0.039472 0.007422 0.000018 0.006221 -0.007572 -0.016348 -0.009506 -0.003161 0.012667 1.903823 1.613889 0.201991 -0.118146 2.530970 0.115017 1.566610 0.000076 37 H 13.633875 1.958529 12.870293 0.119962 1.176257 0.87189865E+01 0.85840737E+02 1.723341 1.638659 -0.884063 2.459897 0.998939 3.253371 8.581475 0.538687 1.154894 -0.741057 0.023380 -0.027401 -0.022836 0.042649 -0.003636 -0.009585 0.010899 -0.016897 -0.012030 -0.015853 -0.002974 0.018827 1.742532 1.729742 -0.216536 -0.324425 1.720980 0.274360 1.776873 0.000457 38 H 18.592294 13.660022 13.880004 0.102395 1.264479 0.93483399E+01 0.94315721E+02 1.848029 1.722817 -1.064451 2.357621 0.997600 3.527028 9.636682 0.509896 1.190625 -0.730278 -0.006357 -0.037086 -0.011551 0.039360 0.000576 -0.008213 0.012374 -0.013959 -0.017492 -0.017051 -0.000252 0.017303 1.913955 1.635340 0.427997 -0.054077 2.567155 0.129486 1.539371 -0.000039 39 H 12.128136 1.508670 17.310673 0.104310 1.222300 0.90833903E+01 0.90642094E+02 1.785840 1.684199 -0.963510 2.409229 0.998533 3.399394 9.123462 0.524148 1.171035 -0.736098 0.031749 -0.000921 -0.024124 0.039885 -0.001710 -0.004029 0.001304 0.033357 0.003488 -0.017414 0.000185 0.017228 1.827647 1.802742 -0.016814 -0.410494 1.428634 0.009087 2.251564 0.000094 40 H 19.578769 13.864109 19.529689 0.121699 1.090783 0.78897792E+01 0.76177471E+02 1.669828 1.581316 -0.843127 2.478311 0.999374 3.248458 8.638967 0.533753 1.188512 -0.731732 0.041576 -0.004153 0.008087 0.042558 -0.002219 -0.001981 -0.002899 0.032825 -0.007567 -0.015985 -0.001995 0.017980 1.707366 2.098454 -0.168702 0.316982 1.395837 -0.025877 1.627806 0.000255 41 H 8.850858 1.653574 20.616890 0.120183 1.167473 0.86398738E+01 0.85227064E+02 1.736107 1.647104 -0.976015 2.415877 0.998168 3.334735 8.926811 0.527315 1.177513 -0.734368 -0.031076 -0.001969 0.027430 0.041497 -0.000527 -0.007903 0.000519 0.026588 0.003368 -0.013876 -0.002874 0.016750 1.763127 1.884150 -0.055453 -0.365015 1.427842 -0.028165 1.977389 0.000003 42 H 8.285007 2.004682 18.390829 0.097198 1.236292 0.91757143E+01 0.92652894E+02 1.850658 1.729288 -1.160190 2.312614 0.996116 3.655607 10.173727 0.496319 1.222154 -0.721535 -0.036888 0.006932 -0.006117 0.038029 -0.001387 -0.003105 -0.001238 0.028493 0.009752 -0.016040 0.002452 0.013589 1.911661 2.419633 -0.221524 0.407209 1.482379 -0.063970 1.832971 0.000286 43 H 16.578222 4.602755 4.459166 0.103953 1.237149 0.90193591E+01 0.89881516E+02 1.798920 1.675642 -0.966794 2.407206 0.998187 3.433469 9.221219 0.526494 1.167396 -0.736365 -0.027714 0.000747 0.028601 0.039833 0.006196 -0.014452 -0.001630 -0.005173 -0.013322 -0.017379 0.001992 0.015387 1.864384 1.825738 -0.175384 -0.552059 1.684676 0.278819 2.082737 0.000253 44 H 3.160828 2.497656 3.475284 0.119945 1.152063 0.83224365E+01 0.80697045E+02 1.665485 1.572043 -1.008907 2.397174 0.998192 3.245630 8.396544 0.567269 1.113550 -0.750544 -0.025009 -0.029817 0.014918 0.041678 0.008477 -0.014775 -0.004036 0.001234 -0.008732 -0.015813 -0.003302 0.019115 1.696304 1.589382 0.348330 -0.191835 2.056028 -0.101963 1.443503 0.000079 45 H 6.099695 3.996451 1.120075 0.113186 1.144644 0.83604056E+01 0.83225517E+02 1.812757 1.691287 -1.301414 2.258163 0.993453 3.728262 10.609974 0.479555 1.283035 -0.706425 0.030817 -0.004392 -0.025391 0.040171 0.004723 -0.012333 0.001785 0.001275 -0.018517 -0.015478 0.002554 0.012925 1.871305 1.810270 -0.189296 -0.546999 1.648634 0.247886 2.155010 0.000292 46 H 5.817460 6.100480 2.106304 0.106623 1.158669 0.86503304E+01 0.85758214E+02 1.754785 1.668165 -0.977030 2.403164 0.998409 3.456865 9.420471 0.512137 1.206360 -0.726514 0.025959 0.028598 -0.015760 0.041715 0.006595 -0.016077 -0.004279 -0.001501 -0.015195 -0.018113 -0.000639 0.018752 1.781260 1.633168 0.401926 -0.117478 2.197696 -0.007757 1.512917 0.000201 47 H 6.786123 6.977938 4.811390 0.107627 1.194689 0.88005180E+01 0.87052282E+02 1.753890 1.654375 -0.839457 2.473868 0.998900 3.343070 8.907860 0.530937 1.166248 -0.737489 0.003177 -0.034876 0.023038 0.041918 -0.003251 0.004061 -0.016915 0.002596 -0.027396 -0.021030 0.003753 0.017277 1.794909 1.549694 0.087801 -0.074122 2.081523 -0.400057 1.753510 -0.000129 48 H 8.794692 8.079768 4.334713 0.124244 1.201814 0.88562592E+01 0.87405394E+02 1.741747 1.646583 -0.929201 2.442287 0.998514 3.229380 8.487926 0.540593 1.148016 -0.743252 0.034570 -0.018805 0.014680 0.042002 -0.007331 0.004869 -0.013932 0.005147 -0.021079 -0.017547 -0.000407 0.017954 1.767639 2.243311 -0.206231 0.244103 1.544752 -0.151821 1.514854 0.000381 49 H 6.754619 10.894765 2.249542 0.122212 1.121978 0.81989261E+01 0.79771735E+02 1.685909 1.600494 -0.965498 2.423223 0.998431 3.274812 8.687275 0.537318 1.171608 -0.735783 -0.002834 0.032462 -0.025835 0.041585 -0.001884 0.007399 -0.013104 -0.008989 -0.016860 -0.015882 -0.001263 0.017145 1.710325 1.586049 0.034937 -0.080345 1.962118 -0.395445 1.582808 0.000240 50 H 18.448420 9.792935 2.726220 0.103091 1.223042 0.90253757E+01 0.91128099E+02 1.864282 1.735653 -1.245967 2.274957 0.995452 3.698885 10.431084 0.484649 1.251675 -0.714340 -0.031106 0.017104 -0.017805 0.039713 -0.003009 0.006222 -0.014693 0.004543 -0.002699 -0.016329 -0.000170 0.016499 1.933150 2.594883 -0.302439 0.273331 1.676627 -0.124272 1.527940 0.000183 51 H 16.368609 9.909929 3.996577 0.100761 1.094466 0.81272457E+01 0.80935147E+02 1.815341 1.712340 -1.190295 2.308114 0.993705 3.811031 11.114801 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8.961571 6.812190 0.101769 2.006933 0.999720 29.065658 83.705169 0.627663 0.419020 -1.060442 -0.025947 0.007660 0.022456 0.035159 0.000222 -0.020166 -0.018587 0.046310 0.031931 -0.036993 -0.000131 0.037124 10.591815 7.160169 -0.596187 -2.895882 15.615309 3.798579 8.999968 0.002246 77 C 23.702764 11.279529 20.283450 -0.099589 33.819207 0.41499708E+03 0.96266601E+04 9.057819 6.773659 0.048192 1.987993 0.999662 28.849205 81.905644 0.636858 0.414603 -1.067261 -0.015193 -0.021769 0.003804 0.026817 0.023624 -0.000069 -0.022239 0.009788 -0.020822 -0.033407 0.000097 0.033310 10.828286 7.578207 -1.152989 -3.327549 15.575999 4.400894 9.330651 0.002800 78 C 22.745065 11.458717 21.276724 -0.023143 37.209777 0.44128455E+03 0.10305189E+05 9.630539 6.926063 0.075195 2.027957 0.999274 27.069460 74.959233 0.643403 0.407648 -1.081109 -0.000190 -0.043168 -0.021494 0.048223 -0.004393 -0.003495 0.002812 -0.000127 -0.007368 -0.004587 -0.003014 0.007601 12.266289 7.865668 -1.280989 -3.397338 18.953263 5.428864 9.979936 0.010569 79 C 21.955885 10.389480 21.682957 -0.088670 33.897262 0.43019311E+03 0.10110999E+05 9.208741 6.982317 0.005248 1.980678 0.999531 29.105955 84.309486 0.613209 0.424978 -1.056311 0.013840 -0.007280 -0.025719 0.030100 -0.006997 -0.007002 -0.003733 0.053270 0.006461 -0.029304 0.001207 0.028097 10.946799 7.152540 -0.734526 -2.911393 16.253641 4.253885 9.434215 0.000344 80 C 22.124404 9.139733 21.098263 -0.080536 33.232455 0.41843149E+03 0.97631109E+04 9.006720 6.826675 0.132716 2.016033 0.999759 29.075640 83.816169 0.628517 0.417662 -1.061290 0.016779 0.029937 -0.009794 0.035689 0.017218 -0.006462 -0.032207 0.032944 -0.015990 -0.043342 0.005570 0.037772 10.744920 7.423873 -0.806064 -2.951196 15.508429 4.705827 9.302459 0.002101 81 C 22.647792 12.841046 21.949943 0.608333 23.732984 0.24496831E+03 0.50389856E+04 7.634146 5.553103 0.073745 2.088097 0.999667 21.928689 60.889893 0.630783 0.472055 -1.021279 -0.004262 0.057137 0.026291 0.063040 -0.029200 0.066965 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-0.008770 -0.020985 0.012032 0.025730 0.004190 -0.003051 -0.031374 -0.046298 0.157372 -0.049755 -0.017007 0.066761 9.890205 10.477190 3.662084 -4.331540 8.213800 -4.497139 10.979623 0.108618 207 O 12.674821 11.107576 1.309806 -0.586799 42.508042 0.66371934E+03 0.16892690E+05 9.845279 8.059623 -0.268750 1.950114 0.994893 29.213010 80.157337 0.655716 0.367009 -1.127745 0.025902 -0.038124 0.028212 0.054039 -0.012488 -0.019065 0.026465 -0.080834 -0.048465 -0.045197 -0.016350 0.061547 11.595323 11.540754 -3.767388 0.656321 16.189039 -2.004369 7.056176 0.037718 208 O 11.982916 9.106886 0.618507 -0.427364 23.477972 0.35915925E+03 0.78067425E+04 6.378797 5.780100 0.872788 2.354645 0.998940 25.403424 63.522417 0.807809 0.348831 -1.147053 0.011502 0.001497 0.003065 0.011997 0.039054 -0.020426 0.002378 0.024123 0.103006 -0.060188 0.013945 0.046243 6.659507 8.147491 1.280933 1.581964 6.259081 0.966437 5.571949 0.157771 209 O 14.891637 6.732821 10.210526 -0.536508 40.295106 0.58050111E+03 0.14238350E+05 9.435939 7.507279 0.140131 2.097211 0.997053 27.706715 73.787532 0.685893 0.364077 -1.133951 0.018378 -0.021868 -0.019698 0.034698 -0.000093 -0.014460 0.005251 -0.005138 -0.199141 -0.068747 0.032524 0.036223 11.307513 15.840490 0.115529 -6.030288 6.513043 -0.218204 11.569007 0.054296 210 O 17.038583 6.550401 10.863316 -0.525673 31.064373 0.44861803E+03 0.10295171E+05 7.756185 6.458790 0.458769 2.213862 0.997668 26.466222 67.708133 0.765407 0.348704 -1.148673 -0.004857 -0.002172 -0.012288 0.013390 -0.000408 0.067426 -0.004963 -0.057294 0.020972 -0.082849 0.024679 0.058170 8.827348 7.369146 -0.546647 2.144665 5.263559 -1.999113 13.849338 0.005145 211 O 10.816958 6.461041 9.820026 -0.527340 31.269644 0.44664838E+03 0.10242711E+05 7.783390 6.450125 0.426673 2.202594 0.997966 26.458815 67.751800 0.764637 0.349303 -1.147731 0.018774 -0.011528 0.001047 0.022055 -0.024843 -0.042223 -0.032367 0.004804 -0.058344 -0.070179 0.028521 0.041658 8.804364 7.246504 -3.021134 1.148382 13.426700 0.313275 5.739887 0.007438 212 O 12.485739 5.721882 11.088036 -0.536265 40.686760 0.59997147E+03 0.14843144E+05 9.518896 7.679120 0.062954 2.076993 0.994818 27.758159 74.331051 0.671718 0.368573 -1.130068 -0.015601 -0.017348 -0.023206 0.032907 0.026628 -0.004263 -0.017822 0.083372 0.093148 -0.067578 0.024814 0.042764 11.239519 11.675508 3.642391 5.024419 10.665962 3.001224 11.377087 0.056502 213 O 10.323729 9.813035 8.298415 -0.387420 24.119198 0.35650697E+03 0.77253514E+04 6.527645 5.771451 0.860588 2.354749 0.999166 25.013948 62.205190 0.806720 0.350375 -1.147180 -0.017154 0.015208 0.022862 0.032376 0.015769 -0.008954 0.010138 0.024532 -0.010667 -0.025903 0.003554 0.022349 7.046786 10.876057 -0.248653 -1.059956 4.560331 -0.619771 5.703972 0.254429 214 O 9.196136 9.018232 10.026665 -0.485442 32.378078 0.43316218E+03 0.98421627E+04 8.057070 6.328172 0.476658 2.226090 0.997411 26.024429 65.994061 0.777551 0.346687 -1.151693 -0.008317 0.021557 -0.012542 0.026290 -0.004262 0.002845 -0.031721 -0.045696 0.158942 -0.049733 -0.017616 0.067349 9.886721 10.472392 -3.659854 4.328718 8.211246 -4.495461 10.976526 0.108669 215 O 12.674820 8.749355 10.431019 -0.587924 42.533856 0.66422410E+03 0.16908148E+05 9.846884 8.060821 -0.267838 1.950006 0.994902 29.228055 80.195482 0.655918 0.366839 -1.127916 0.026652 0.037704 -0.028495 0.054257 0.012709 0.018812 0.026183 -0.079855 -0.046748 -0.044598 -0.016244 0.060842 11.597364 11.542802 3.769005 -0.656516 16.192085 -2.004842 7.057206 0.037748 216 O 11.982924 10.750045 11.122319 -0.425909 23.442734 0.35848340E+03 0.77882272E+04 6.371652 5.774049 0.870137 2.354015 0.998928 25.387044 63.461707 0.808376 0.348757 -1.147137 0.012453 -0.002595 -0.003757 0.013263 -0.039474 0.020379 0.002504 0.023975 0.102288 -0.060479 0.014362 0.046117 6.651700 8.137237 -1.279292 -1.579329 6.251905 0.965326 5.565959 0.158061 217 O 8.041119 0.521591 1.530299 -0.536161 40.273948 0.58012273E+03 0.14226957E+05 9.433650 7.505480 0.142508 2.098399 0.997097 27.696867 73.759353 0.685876 0.364140 -1.133885 0.017995 0.021754 0.019956 0.034573 -0.000117 0.014881 0.005315 -0.004946 -0.195849 -0.067820 0.032284 0.035535 11.304868 15.837050 -0.115845 6.029343 6.511692 -0.218288 11.565863 0.054168 218 O 10.188066 0.704011 0.877509 -0.524755 31.038847 0.44816787E+03 0.10282238E+05 7.752111 6.455558 0.454570 2.212561 0.997571 26.454759 67.669775 0.765599 0.348705 -1.148675 -0.005376 0.002800 0.012843 0.014202 0.000133 -0.067490 -0.004576 -0.057711 0.023010 -0.083017 0.024662 0.058355 8.822657 7.365307 0.546536 -2.144665 5.261280 -1.998081 13.841385 0.005114 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.542310 The total net atomic charge of the unit cell is 0.000007 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= 213164 The rms potential error without charges in kcal/mol is= 5.15787 The rms potential error with partial charges in kcal/mol is= 0.51944 The RRMSE value at monopole order= 0.10071 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52127 The RRMSE value at monopole order with cloud penetration is= 0.10106 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26571 The RRMSE value at dipole order= 0.05151 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25351 The RRMSE value at dipole order with cloud penetration= 0.04915 ****************************************************** 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.