100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.716000 0.000000 0.000000 }, { 0.000000 13.693000 0.000000 }, { -2.263403 0.000000 13.613119 }] Eu 5.120563 0.549911 12.434495 1.358498 Eu 9.058333 7.396411 7.985183 1.358491 Eu 4.332034 13.143089 1.178624 1.358495 Eu 0.394264 6.296589 5.627936 1.358489 H 9.889497 10.481991 0.803174 0.120806 H 10.621737 9.082567 2.480310 0.113297 H 7.199467 9.665889 4.474632 0.116505 H 6.459599 11.098176 2.815193 0.118519 H 3.704469 1.689716 8.012682 0.120686 H 6.302826 12.337393 7.809846 0.121208 H 6.552801 3.635492 6.003385 0.120806 H 5.820562 2.236067 4.326249 0.113297 H 9.242831 2.819389 2.331927 0.116505 H 9.982699 4.251676 3.991366 0.118520 H -1.241574 8.536216 12.406997 0.120685 H 7.876069 5.490893 12.609832 0.121208 H -0.436900 3.211008 12.809945 0.120807 H -1.169140 4.610433 11.132809 0.113297 H 2.253130 4.027111 9.138487 0.116505 H 2.992998 2.594823 10.797926 0.118519 H 5.748128 12.003284 5.600437 0.120687 H 3.149771 1.355607 5.803273 0.121209 H 2.899796 10.057509 7.609734 0.120807 H 3.632035 11.456933 9.286870 0.113297 H 0.209766 10.873611 11.281192 0.116505 H -0.530102 9.441323 9.621753 0.118519 H 10.694171 5.156784 1.206122 0.120685 H 1.576528 8.202107 1.003287 0.121208 C 7.689433 11.940296 0.597616 0.592684 C 8.112441 10.953031 1.647187 -0.020167 C 9.352341 10.328630 1.546450 -0.096670 C 9.785840 9.485141 2.547015 -0.094684 C 8.986282 9.231821 3.656484 -0.017741 C 7.743467 9.838420 3.739524 -0.100097 C 7.295722 10.696972 2.747127 -0.094782 C 9.473821 8.322605 4.761869 0.604990 C 5.385639 0.410790 9.598610 0.545958 C 5.065455 0.201287 8.142006 -0.010920 C 4.116383 1.010543 7.529416 -0.099748 C 5.668035 12.883744 7.406898 -0.102246 C 8.752865 5.093796 6.208944 0.592685 C 8.329857 4.106531 5.159372 -0.020166 C 7.089958 3.482130 5.260109 -0.096670 C 6.656459 2.638641 4.259545 -0.094683 C 7.456016 2.385321 3.150076 -0.017742 C 8.698831 2.991920 3.067036 -0.100094 C 9.146576 3.850472 4.059432 -0.094784 C 6.968478 1.476105 2.044690 0.604991 C 8.793257 7.257290 10.821068 0.545953 C 9.113440 7.047787 12.277672 -0.010917 C -1.653488 7.857043 12.890262 -0.099747 C 8.510861 6.037244 13.012780 -0.102244 C 1.763164 1.752704 13.015503 0.592687 C 1.340156 2.739969 11.965932 -0.020166 C 0.100256 3.364370 12.066669 -0.096671 C -0.333243 4.207859 11.066104 -0.094684 C 0.466315 4.461179 9.956635 -0.017740 C 1.709130 3.854579 9.873595 -0.100096 C 2.156875 2.996028 10.865992 -0.094783 C -0.021224 5.370395 8.851250 0.604985 C 4.066958 13.282210 4.014509 0.545930 C 4.387142 13.491713 5.471113 -0.010914 C 5.336214 12.682457 6.083703 -0.099742 C 3.784562 0.809256 6.206221 -0.102240 C 0.699732 8.599204 7.404175 0.592684 C 1.122740 9.586469 8.453747 -0.020166 C 2.362639 10.210870 8.353010 -0.096670 C 2.796138 11.054359 9.353574 -0.094683 C 1.996581 11.307679 10.463043 -0.017741 C 0.753766 10.701079 10.546083 -0.100094 C 0.306021 9.842528 9.553687 -0.094784 C 2.484119 12.216895 11.568429 0.604990 C 0.659340 6.435710 2.792051 0.545953 C 0.339157 6.645213 1.335447 -0.010918 C 11.106085 5.835957 0.722857 -0.099742 C 0.941736 7.655756 0.600339 -0.102240 O 6.242067 12.303982 13.338270 -0.503215 O 6.499889 12.410240 0.622392 -0.602298 O 10.612592 7.826919 4.609810 -0.506953 O 8.709643 8.143638 5.750862 -0.568071 O 4.863979 1.399562 10.187378 -0.528023 O 6.109969 13.286181 10.226175 -0.467542 O 7.936828 5.457482 7.081408 -0.503210 O 9.942409 5.563740 6.184168 -0.602300 O 5.829707 0.980419 2.196749 -0.506955 O 7.732656 1.297138 1.055697 -0.568070 O 9.314916 8.246062 10.232301 -0.528026 O 8.068927 6.439681 10.193504 -0.467549 O 3.210530 1.389018 0.274849 -0.503218 O 2.952708 1.282760 12.990727 -0.602301 O -1.159995 5.866081 9.003309 -0.506944 O 0.742954 5.549362 7.862257 -0.568064 O 4.588618 12.293438 3.425741 -0.528016 O 3.342628 0.406819 3.386944 -0.467525 O 1.515769 8.235518 6.531711 -0.503211 O -0.489812 8.129260 7.428951 -0.602297 O 3.622890 12.712581 11.416370 -0.506949 O 1.719941 12.395862 12.557422 -0.568074 O 0.137681 5.446938 3.380818 -0.528024 O 1.383670 7.253319 3.419615 -0.467542 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 Eu 5.120563 0.549911 12.434495 1.358498 200.263017 0.51357477E+04 0.20242440E+06 23.943186 20.469373 0.537642 1.861936 0.999131 93.033379 249.324727 0.507937 0.305940 -1.271103 0.007759 0.019968 0.012930 0.025022 0.087543 0.013224 0.025921 0.028029 -0.556315 -0.188041 0.004701 0.183340 28.231598 21.685785 0.152762 2.987241 21.801064 0.991421 41.207946 0.017109 2 Eu 9.058333 7.396411 7.985183 1.358491 200.264805 0.51358030E+04 0.20242716E+06 23.943351 20.469505 0.537631 1.861931 0.999131 93.033602 249.325844 0.507935 0.305941 -1.271102 -0.007769 0.019972 -0.012932 0.025029 -0.087543 0.013224 -0.025922 0.028027 -0.556323 -0.188044 0.004703 0.183341 28.231807 21.685916 -0.152754 2.987231 21.801191 -0.991441 41.208316 0.017124 3 Eu 4.332034 13.143089 1.178624 1.358495 200.262259 0.51357267E+04 0.20242336E+06 23.943134 20.469338 0.537618 1.861930 0.999131 93.033142 249.323953 0.507938 0.305940 -1.271103 -0.007765 -0.019967 -0.012934 0.025025 0.087537 0.013215 0.025925 0.028038 -0.556309 -0.188039 0.004706 0.183333 28.231523 21.685733 0.152756 2.987209 21.801012 0.991409 41.207823 0.017139 4 Eu 0.394264 6.296589 5.627936 1.358489 200.265014 0.51358098E+04 0.20242751E+06 23.943371 20.469521 0.537635 1.861932 0.999131 93.033625 249.325973 0.507935 0.305941 -1.271102 0.007763 -0.019976 0.012925 0.025027 -0.087543 0.013223 -0.025921 0.028027 -0.556322 -0.188043 0.004703 0.183340 28.231832 21.685944 -0.152762 2.987249 21.801221 -0.991442 41.208331 0.017113 5 H 9.889497 10.481991 0.803174 0.120806 1.130154 0.82754783E+01 0.80884344E+02 1.708774 1.619547 -0.985428 2.417026 0.998246 3.309616 8.864083 0.527242 1.188571 -0.731508 0.024383 0.004788 -0.031374 0.040022 -0.003522 -0.008988 -0.004095 0.019802 0.011398 -0.014427 -0.000705 0.015133 1.735627 1.731262 -0.053735 -0.392708 1.486566 -0.161536 1.989053 0.000506 6 H 10.621737 9.082567 2.480310 0.113297 1.146290 0.82783803E+01 0.81949652E+02 1.800284 1.673479 -1.204161 2.308424 0.995399 3.594701 10.097750 0.487728 1.268605 -0.710643 0.036006 -0.013040 -0.002254 0.038361 -0.003674 -0.003722 -0.005724 0.018126 -0.008045 -0.012596 0.000946 0.011651 1.870437 2.264053 -0.572752 -0.092210 1.779773 -0.025172 1.567484 0.000654 7 H 7.199467 9.665889 4.474632 0.116505 1.136895 0.82879107E+01 0.80811085E+02 1.696340 1.605351 -0.966936 2.420185 0.998536 3.295234 8.735188 0.538709 1.166074 -0.737059 -0.026465 -0.007041 0.027711 0.038960 -0.003768 -0.011007 -0.003535 0.019175 -0.002794 -0.013501 -0.003433 0.016934 1.724120 1.717303 -0.039450 -0.368018 1.502705 -0.188671 1.952353 0.000467 8 H 6.459599 11.098176 2.815193 0.118519 1.076847 0.74138831E+01 0.71578031E+02 1.735974 1.588389 -1.243309 2.286972 0.995799 3.595199 10.056978 0.497133 1.276143 -0.707784 -0.034852 0.013457 0.005096 0.037705 -0.000583 -0.003453 -0.006507 0.012503 -0.004896 -0.010685 0.002170 0.008515 1.825162 2.230977 -0.578779 -0.091554 1.749981 -0.016084 1.494527 0.000956 9 H 3.704469 1.689716 8.012682 0.120686 1.005562 0.69817722E+01 0.65867001E+02 1.620696 1.515433 -0.873456 2.470315 0.999120 3.288052 8.855156 0.526338 1.233500 -0.719619 -0.017740 0.028888 0.018986 0.038855 -0.013395 0.001161 0.004588 -0.008300 0.001096 -0.015089 0.000588 0.014501 1.673814 1.499177 -0.331015 -0.244718 1.772881 0.380289 1.749383 0.000645 10 H 6.302826 12.337393 7.809846 0.121208 1.098575 0.79325613E+01 0.76303192E+02 1.646008 1.562609 -0.899815 2.457178 0.998990 3.176941 8.293299 0.551644 1.154299 -0.740871 0.026836 -0.023568 0.014823 0.038669 -0.014356 0.003498 0.002400 -0.002733 -0.006906 -0.014696 -0.000895 0.015591 1.667969 1.743436 -0.351471 0.222554 1.630088 -0.181916 1.630383 0.000711 11 H 6.552801 3.635492 6.003385 0.120806 1.130157 0.82755129E+01 0.80884793E+02 1.708780 1.619552 -0.985428 2.417026 0.998246 3.309623 8.864117 0.527240 1.188573 -0.731507 -0.024383 0.004788 0.031374 0.040022 0.003522 -0.008988 0.004095 0.019802 0.011398 -0.014427 -0.000705 0.015133 1.735633 1.731269 0.053735 -0.392710 1.486571 0.161537 1.989060 0.000507 12 H 5.820562 2.236067 4.326249 0.113297 1.146280 0.82782851E+01 0.81948400E+02 1.800268 1.673465 -1.204149 2.308429 0.995399 3.594676 10.097631 0.487733 1.268598 -0.710644 -0.036006 -0.013040 0.002254 0.038361 0.003674 -0.003722 0.005724 0.018127 -0.008046 -0.012597 0.000946 0.011651 1.870419 2.264030 0.572744 -0.092207 1.779757 0.025173 1.567471 0.000654 13 H 9.242831 2.819389 2.331927 0.116505 1.136888 0.82878377E+01 0.80810137E+02 1.696327 1.605340 -0.966918 2.420193 0.998537 3.295219 8.735115 0.538713 1.166069 -0.737060 0.026464 -0.007041 -0.027711 0.038960 0.003768 -0.011007 0.003536 0.019175 -0.002794 -0.013501 -0.003433 0.016934 1.724107 1.717289 0.039449 -0.368014 1.502695 0.188670 1.952338 0.000466 14 H 9.982699 4.251676 3.991366 0.118520 1.076864 0.74140216E+01 0.71579658E+02 1.735985 1.588398 -1.243339 2.286954 0.995799 3.595230 10.057065 0.497135 1.276134 -0.707786 0.034852 0.013456 -0.005095 0.037705 0.000582 -0.003451 0.006508 0.012502 -0.004898 -0.010685 0.002171 0.008514 1.825174 2.230992 0.578785 -0.091555 1.749993 0.016084 1.494536 0.000955 15 H -1.241574 8.536216 12.406997 0.120685 1.005561 0.69817630E+01 0.65866855E+02 1.620691 1.515429 -0.873455 2.470315 0.999120 3.288048 8.855125 0.526341 1.233495 -0.719620 0.017740 0.028888 -0.018986 0.038855 0.013395 0.001162 -0.004588 -0.008300 0.001096 -0.015089 0.000588 0.014501 1.673809 1.499172 0.331013 -0.244717 1.772875 -0.380287 1.749378 0.000647 16 H 7.876069 5.490893 12.609832 0.121208 1.098569 0.79325084E+01 0.76302494E+02 1.645997 1.562598 -0.899811 2.457179 0.998990 3.176932 8.293243 0.551648 1.154292 -0.740873 -0.026835 -0.023568 -0.014823 0.038669 0.014356 0.003498 -0.002400 -0.002733 -0.006905 -0.014696 -0.000895 0.015591 1.667958 1.743424 0.351467 0.222553 1.630077 0.181914 1.630372 0.000711 17 H -0.436900 3.211008 12.809945 0.120807 1.130154 0.82754797E+01 0.80884346E+02 1.708773 1.619545 -0.985431 2.417025 0.998246 3.309615 8.864074 0.527243 1.188569 -0.731508 -0.024383 -0.004788 0.031374 0.040022 -0.003522 -0.008988 -0.004095 0.019802 0.011398 -0.014427 -0.000705 0.015133 1.735626 1.731261 -0.053735 -0.392707 1.486565 -0.161536 1.989051 0.000507 18 H -1.169140 4.610433 11.132809 0.113297 1.146288 0.82783539E+01 0.81949271E+02 1.800277 1.673473 -1.204158 2.308425 0.995399 3.594690 10.097690 0.487731 1.268599 -0.710644 -0.036006 0.013041 0.002254 0.038361 -0.003674 -0.003722 -0.005724 0.018126 -0.008045 -0.012596 0.000946 0.011651 1.870429 2.264044 -0.572749 -0.092209 1.779766 -0.025172 1.567478 0.000654 19 H 2.253130 4.027111 9.138487 0.116505 1.136888 0.82878463E+01 0.80810269E+02 1.696330 1.605343 -0.966922 2.420192 0.998537 3.295221 8.735132 0.538711 1.166072 -0.737059 0.026464 0.007041 -0.027712 0.038960 -0.003768 -0.011007 -0.003535 0.019175 -0.002793 -0.013501 -0.003432 0.016934 1.724111 1.717293 -0.039449 -0.368015 1.502698 -0.188670 1.952341 0.000465 20 H 2.992998 2.594823 10.797926 0.118519 1.076868 0.74140565E+01 0.71580063E+02 1.735988 1.588400 -1.243343 2.286952 0.995799 3.595235 10.057076 0.497135 1.276131 -0.707786 0.034851 -0.013457 -0.005095 0.037705 -0.000583 -0.003451 -0.006508 0.012502 -0.004897 -0.010684 0.002171 0.008514 1.825177 2.230997 -0.578787 -0.091555 1.749997 -0.016084 1.494538 0.000954 21 H 5.748128 12.003284 5.600437 0.120687 1.005546 0.69816314E+01 0.65865342E+02 1.620681 1.515420 -0.873417 2.470336 0.999120 3.288018 8.855043 0.526339 1.233503 -0.719619 0.017739 -0.028888 -0.018987 0.038855 -0.013395 0.001162 0.004589 -0.008300 0.001102 -0.015090 0.000590 0.014500 1.673798 1.499163 -0.331010 -0.244715 1.772863 0.380285 1.749367 0.000647 22 H 3.149771 1.355607 5.803273 0.121209 1.098533 0.79321813E+01 0.76298621E+02 1.645970 1.562574 -0.899736 2.457219 0.998990 3.176870 8.293063 0.551648 1.154303 -0.740871 -0.026835 0.023567 -0.014825 0.038669 -0.014356 0.003499 0.002399 -0.002733 -0.006893 -0.014698 -0.000891 0.015589 1.667930 1.743395 -0.351458 0.222548 1.630050 -0.181911 1.630345 0.000711 23 H 2.899796 10.057509 7.609734 0.120807 1.130159 0.82755272E+01 0.80884987E+02 1.708783 1.619554 -0.985431 2.417025 0.998246 3.309626 8.864135 0.527239 1.188575 -0.731507 0.024383 -0.004788 -0.031374 0.040022 0.003522 -0.008988 0.004095 0.019802 0.011398 -0.014427 -0.000705 0.015133 1.735636 1.731272 0.053736 -0.392711 1.486573 0.161537 1.989063 0.000506 24 H 3.632035 11.456933 9.286870 0.113297 1.146287 0.82783456E+01 0.81949179E+02 1.800277 1.673473 -1.204152 2.308428 0.995399 3.594689 10.097691 0.487731 1.268601 -0.710644 0.036006 0.013041 -0.002254 0.038361 0.003674 -0.003722 0.005724 0.018126 -0.008045 -0.012596 0.000946 0.011650 1.870430 2.264045 0.572749 -0.092208 1.779766 0.025173 1.567478 0.000652 25 H 0.209766 10.873611 11.281192 0.116505 1.136888 0.82878321E+01 0.80810028E+02 1.696323 1.605336 -0.966922 2.420191 0.998537 3.295218 8.735095 0.538715 1.166064 -0.737061 -0.026464 0.007041 0.027711 0.038960 0.003768 -0.011007 0.003536 0.019175 -0.002794 -0.013501 -0.003433 0.016934 1.724103 1.717284 0.039449 -0.368012 1.502691 0.188669 1.952333 0.000467 26 H -0.530102 9.441323 9.621753 0.118519 1.076866 0.74140363E+01 0.71579826E+02 1.735987 1.588399 -1.243343 2.286952 0.995799 3.595232 10.057068 0.497135 1.276132 -0.707786 -0.034851 -0.013456 0.005095 0.037705 0.000582 -0.003451 0.006508 0.012502 -0.004897 -0.010684 0.002171 0.008514 1.825175 2.230994 0.578786 -0.091556 1.749995 0.016084 1.494537 0.000955 27 H 10.694171 5.156784 1.206122 0.120685 1.005566 0.69818051E+01 0.65867344E+02 1.620696 1.515433 -0.873461 2.470312 0.999120 3.288056 8.855149 0.526341 1.233493 -0.719621 -0.017740 -0.028888 0.018986 0.038855 0.013395 0.001162 -0.004588 -0.008300 0.001096 -0.015089 0.000588 0.014501 1.673813 1.499176 0.331015 -0.244718 1.772881 -0.380290 1.749383 0.000646 28 H 1.576528 8.202107 1.003287 0.121208 1.098578 0.79325918E+01 0.76303568E+02 1.646012 1.562612 -0.899814 2.457178 0.998990 3.176944 8.293314 0.551642 1.154300 -0.740871 0.026835 0.023568 0.014823 0.038669 0.014356 0.003498 -0.002400 -0.002733 -0.006905 -0.014696 -0.000895 0.015591 1.667974 1.743442 0.351473 0.222556 1.630092 0.181917 1.630387 0.000710 29 C 7.689433 11.940296 0.597616 0.592684 24.132961 0.25784554E+03 0.53737075E+04 7.738130 5.703099 -0.099133 2.025067 0.999358 22.337933 62.489062 0.621296 0.473035 -1.020470 -0.028404 0.038936 -0.044245 0.065425 0.031022 0.019044 0.092809 -0.035690 0.022639 -0.083180 -0.029897 0.113077 9.409619 9.052676 -3.372903 1.263767 9.455756 -4.514030 9.720425 -0.004660 30 C 8.112441 10.953031 1.647187 -0.020167 37.278972 0.42855127E+03 0.99429955E+04 9.621514 6.824308 0.090504 2.036761 0.999254 26.863345 74.346032 0.647807 0.407517 -1.080309 0.016714 -0.028698 0.034995 0.048245 0.004661 0.001027 0.005457 0.003547 -0.001659 -0.007420 -0.000116 0.007536 12.130310 11.343716 -5.361452 1.458726 12.418019 -6.077974 12.629196 0.010932 31 C 9.352341 10.328630 1.546450 -0.096670 33.478205 0.41168309E+03 0.95678145E+04 9.100590 6.825743 0.039050 1.990843 0.999650 28.920157 83.235639 0.620995 0.424393 -1.056933 -0.009273 -0.005799 0.020493 0.023229 0.016008 -0.014984 0.009842 0.012186 0.013833 -0.028138 0.007994 0.020144 10.740383 11.013759 -4.925823 0.896997 10.626282 -4.225724 10.581107 0.005202 32 C 9.785840 9.485141 2.547015 -0.094684 33.125038 0.42074623E+03 0.98493515E+04 9.082277 6.933314 -0.010574 1.975403 0.999574 29.161707 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34.026014 0.42626213E+03 0.10004475E+05 9.259113 6.993773 -0.033204 1.969575 0.999502 29.095131 84.462048 0.606472 0.430306 -1.052096 0.020983 -0.013175 0.006921 0.025724 0.005581 -0.005027 0.014004 0.008910 -0.059872 -0.027282 0.010054 0.017228 10.828146 10.238526 -3.974305 0.230584 10.504862 -4.616169 11.741050 0.011625 36 C 9.473821 8.322605 4.761869 0.604990 23.278033 0.25000423E+03 0.51709667E+04 7.549050 5.621742 -0.042223 2.048555 0.999282 22.059142 61.505035 0.624678 0.474052 -1.019775 0.019122 -0.044618 0.050908 0.070342 0.058997 0.020472 0.059481 -0.057801 -0.093397 -0.067692 -0.040741 0.108433 9.071184 8.290936 -2.842780 0.688936 8.338892 -4.122160 10.583723 -0.001047 37 C 5.385639 0.410790 9.598610 0.545958 25.102594 0.28055789E+03 0.59540565E+04 7.869153 5.912385 -0.138788 1.995669 0.999329 23.044812 64.425782 0.617705 0.467234 -1.026668 0.006690 0.014647 0.048360 0.050971 0.051876 -0.031037 -0.020434 0.044208 -0.214785 -0.079632 -0.020591 0.100223 9.273809 6.013552 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0.999650 28.920186 83.235768 0.620995 0.424393 -1.056932 0.009273 -0.005799 -0.020493 0.023229 -0.016008 -0.014984 -0.009842 0.012186 0.013834 -0.028138 0.007993 0.020144 10.740394 11.013772 4.925825 0.896989 10.626292 4.225728 10.581117 0.005199 44 C 6.656459 2.638641 4.259545 -0.094683 33.124965 0.42074503E+03 0.98493140E+04 9.082258 6.933301 -0.010575 1.975403 0.999574 29.161667 84.725778 0.610698 0.428442 -1.052550 0.016865 0.015873 0.000089 0.023160 -0.004748 0.005381 -0.015995 0.025136 -0.053248 -0.028268 0.004021 0.024247 10.524529 9.740882 3.623725 0.070709 9.860720 4.482564 11.971986 0.008429 45 C 7.456016 2.385321 3.150076 -0.017742 37.362526 0.42844399E+03 0.99377894E+04 9.629837 6.817582 0.064050 2.025986 0.999273 26.885461 74.345866 0.649101 0.406816 -1.081002 0.011990 0.026344 0.033490 0.044265 -0.007539 0.000596 -0.005472 0.002343 -0.014705 -0.009236 -0.001906 0.011142 12.163892 11.184447 4.956106 1.568263 11.653588 6.279915 13.653641 0.025237 46 C 8.698831 2.991920 3.067036 -0.100094 33.887573 0.41301292E+03 0.96012532E+04 9.151736 6.822712 0.037717 1.987246 0.999676 29.002066 83.334599 0.623390 0.422651 -1.058594 -0.003901 0.006419 0.025949 0.027014 -0.014670 -0.018827 -0.006787 0.019967 -0.004566 -0.027119 0.000693 0.026426 10.853179 11.087412 4.884507 1.120509 10.843836 4.561951 10.628289 0.005525 47 C 9.146576 3.850472 4.059432 -0.094784 34.026194 0.42626454E+03 0.10004549E+05 9.259150 6.993798 -0.033230 1.969565 0.999502 29.095248 84.462530 0.606470 0.430307 -1.052096 -0.020983 -0.013176 -0.006920 0.025725 -0.005582 -0.005025 -0.014003 0.008910 -0.059873 -0.027281 0.010051 0.017230 10.828190 10.238574 3.974329 0.230580 10.504907 4.616183 11.741088 0.011618 48 C 6.968478 1.476105 2.044690 0.604991 23.277929 0.25000302E+03 0.51709343E+04 7.549025 5.621726 -0.042229 2.048555 0.999282 22.059062 61.504720 0.624679 0.474051 -1.019775 -0.019123 -0.044618 -0.050908 0.070342 -0.058996 0.020471 -0.059479 -0.057800 -0.093393 -0.067690 -0.040740 0.108430 9.071151 8.290907 2.842766 0.688930 8.338863 4.122143 10.583685 -0.001050 49 C 8.793257 7.257290 10.821068 0.545953 25.102504 0.28055640E+03 0.59540196E+04 7.869145 5.912376 -0.138804 1.995665 0.999329 23.044781 64.425751 0.617705 0.467235 -1.026667 -0.006689 0.014649 -0.048359 0.050970 -0.051876 -0.031037 0.020433 0.044207 -0.214783 -0.079631 -0.020592 0.100223 9.273804 6.013547 1.570237 0.733247 7.320788 -0.987831 14.487076 -0.006028 50 C 9.113440 7.047787 12.277672 -0.010917 35.241799 0.43587100E+03 0.10176721E+05 9.317665 6.952988 0.019675 2.016902 0.999325 26.980687 75.413170 0.630725 0.415926 -1.072590 0.010125 -0.006325 0.038598 0.040402 -0.001175 -0.002042 -0.000032 -0.008270 -0.020670 -0.007511 -0.000237 0.007748 11.061392 7.040107 2.093286 0.760475 8.167945 -1.813258 17.976123 0.009647 51 C -1.653488 7.857043 12.890262 -0.099747 31.169045 0.41264911E+03 0.95741143E+04 8.595960 6.794221 0.184424 2.036787 0.999612 28.649108 81.777043 0.629301 0.419498 -1.062413 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9.621509 6.824307 0.090504 2.036761 0.999254 26.863353 74.346038 0.647808 0.407517 -1.080310 -0.016714 0.028698 -0.034995 0.048245 0.004660 0.001027 0.005457 0.003547 -0.001658 -0.007420 -0.000116 0.007536 12.130299 11.343710 -5.361443 1.458714 12.418002 -6.077960 12.629184 0.010932 55 C 0.100256 3.364370 12.066669 -0.096671 33.478192 0.41168307E+03 0.95678119E+04 9.100578 6.825737 0.039049 1.990842 0.999650 28.920162 83.235583 0.620996 0.424392 -1.056933 0.009273 0.005800 -0.020493 0.023229 0.016007 -0.014984 0.009842 0.012186 0.013833 -0.028138 0.007994 0.020144 10.740366 11.013746 -4.925813 0.896990 10.626264 -4.225713 10.581088 0.005203 56 C -0.333243 4.207859 11.066104 -0.094684 33.124927 0.42074475E+03 0.98493044E+04 9.082244 6.933293 -0.010570 1.975404 0.999574 29.161658 84.725694 0.610700 0.428442 -1.052551 0.016865 -0.015872 0.000090 0.023159 0.004748 0.005380 0.015996 0.025134 -0.053248 -0.028268 0.004022 0.024246 10.524510 9.740877 -3.623721 0.070701 9.860697 -4.482545 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0.008909 -0.059873 -0.027281 0.010052 0.017229 10.828164 10.238549 -3.974319 0.230583 10.504881 -4.616173 11.741063 0.011619 60 C -0.021224 5.370395 8.851250 0.604985 23.278005 0.25000396E+03 0.51709586E+04 7.549040 5.621736 -0.042230 2.048554 0.999282 22.059108 61.504882 0.624679 0.474051 -1.019775 -0.019122 0.044617 -0.050907 0.070341 0.058995 0.020471 0.059479 -0.057799 -0.093394 -0.067690 -0.040739 0.108429 9.071170 8.290926 -2.842775 0.688932 8.338880 -4.122152 10.583704 -0.001049 61 C 4.066958 13.282210 4.014509 0.545930 25.101792 0.28054758E+03 0.59537830E+04 7.869006 5.912287 -0.138809 1.995675 0.999329 23.044312 64.424086 0.617709 0.467235 -1.026667 -0.006686 -0.014650 -0.048354 0.050965 0.051863 -0.031031 -0.020428 0.044196 -0.214767 -0.079623 -0.020580 0.100204 9.273624 6.013456 -1.570217 0.733240 7.320674 0.987803 14.486743 -0.006034 62 C 4.387142 13.491713 5.471113 -0.010914 35.241370 0.43586598E+03 0.10176571E+05 9.317600 6.952955 0.019714 2.016917 0.999326 26.980466 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4.925836 0.896996 10.626301 4.225731 10.581121 0.005199 68 C 2.796138 11.054359 9.353574 -0.094683 33.124895 0.42074389E+03 0.98492801E+04 9.082241 6.933287 -0.010566 1.975406 0.999574 29.161638 84.725645 0.610700 0.428442 -1.052551 -0.016864 -0.015873 -0.000089 0.023160 -0.004747 0.005381 -0.015996 0.025135 -0.053248 -0.028268 0.004022 0.024246 10.524511 9.740874 3.623727 0.070713 9.860704 4.482554 11.971956 0.008426 69 C 1.996581 11.307679 10.463043 -0.017741 37.362490 0.42844363E+03 0.99377788E+04 9.629834 6.817581 0.064048 2.025986 0.999273 26.885438 74.345791 0.649101 0.406816 -1.081002 -0.011990 -0.026344 -0.033489 0.044264 -0.007540 0.000596 -0.005472 0.002341 -0.014703 -0.009235 -0.001906 0.011142 12.163888 11.184443 4.956105 1.568263 11.653586 6.279913 13.653636 0.025238 70 C 0.753766 10.701079 10.546083 -0.100094 33.887531 0.41301227E+03 0.96012324E+04 9.151722 6.822702 0.037718 1.987247 0.999676 29.002046 83.334460 0.623392 0.422650 -1.058595 0.003901 -0.006420 -0.025949 0.027014 -0.014670 -0.018827 -0.006787 0.019967 -0.004566 -0.027119 0.000693 0.026426 10.853161 11.087390 4.884497 1.120509 10.843819 4.561946 10.628276 0.005525 71 C 0.306021 9.842528 9.553687 -0.094784 34.026185 0.42626424E+03 0.10004540E+05 9.259146 6.993794 -0.033232 1.969565 0.999502 29.095242 84.462489 0.606471 0.430307 -1.052096 0.020983 0.013175 0.006921 0.025725 -0.005583 -0.005025 -0.014004 0.008909 -0.059873 -0.027281 0.010052 0.017230 10.828184 10.238570 3.974327 0.230580 10.504899 4.616179 11.741084 0.011618 72 C 2.484119 12.216895 11.568429 0.604990 23.277876 0.25000241E+03 0.51709192E+04 7.549017 5.621721 -0.042236 2.048553 0.999282 22.059034 61.504647 0.624679 0.474052 -1.019775 0.019120 0.044616 0.050909 0.070341 -0.058994 0.020471 -0.059478 -0.057799 -0.093393 -0.067689 -0.040739 0.108428 9.071139 8.290895 2.842759 0.688925 8.338850 4.122135 10.583671 -0.001050 73 C 0.659340 6.435710 2.792051 0.545953 25.102567 0.28055727E+03 0.59540435E+04 7.869161 5.912388 -0.138800 1.995665 0.999329 23.044824 64.425935 0.617703 0.467235 -1.026666 0.006690 -0.014649 0.048359 0.050970 -0.051876 -0.031038 0.020433 0.044207 -0.214783 -0.079631 -0.020592 0.100223 9.273822 6.013558 1.570239 0.733246 7.320802 -0.987833 14.487108 -0.006031 74 C 0.339157 6.645213 1.335447 -0.010918 35.241894 0.43587237E+03 0.10176761E+05 9.317681 6.952999 0.019676 2.016902 0.999325 26.980731 75.413336 0.630724 0.415926 -1.072590 -0.010124 0.006325 -0.038599 0.040402 -0.001175 -0.002041 -0.000033 -0.008270 -0.020668 -0.007510 -0.000237 0.007748 11.061412 7.040119 2.093291 0.760473 8.167961 -1.813262 17.976156 0.009646 75 C 11.106085 5.835957 0.722857 -0.099742 31.168953 0.41264757E+03 0.95740683E+04 8.595935 6.794203 0.184430 2.036789 0.999612 28.649067 81.776845 0.629303 0.419497 -1.062414 0.006783 0.016154 -0.015580 0.023446 0.007095 -0.016044 -0.005071 -0.017028 -0.037950 -0.024295 0.003021 0.021274 9.581126 6.809569 2.148445 0.982791 7.633460 -0.918333 14.300349 0.002963 76 C 0.941736 7.655756 0.600339 -0.102240 31.113244 0.40540613E+03 0.93723684E+04 8.602538 6.750875 0.150213 2.026259 0.999751 28.696968 81.990960 0.628472 0.421562 -1.060221 -0.015764 -0.009495 -0.015988 0.024378 0.010020 0.002426 0.015603 0.002026 -0.062241 -0.027452 0.003316 0.024136 9.652296 6.873798 2.082012 0.187238 7.687295 -1.930442 14.395794 0.005784 77 O 6.242067 12.303982 13.338270 -0.503215 26.333446 0.40186713E+03 0.89664621E+04 6.886725 6.099412 0.563127 2.249460 0.997974 26.013325 65.486963 0.790756 0.347156 -1.150665 -0.002846 -0.037380 0.011803 0.039303 0.039142 -0.018046 0.012949 -0.004853 0.049733 -0.054350 0.022490 0.031861 7.339817 6.746985 -0.114571 -1.470007 6.416881 -2.279759 8.855584 0.127308 78 O 6.499889 12.410240 0.622392 -0.602298 42.299439 0.66498481E+03 0.16884987E+05 9.764348 8.085205 -0.043832 2.012631 0.996378 29.265205 79.465951 0.654358 0.368639 -1.129697 0.053875 -0.031526 0.004179 0.062561 -0.003132 0.013294 0.049427 0.027156 -0.014434 -0.059255 0.015558 0.043696 11.335408 14.653842 -5.430047 2.040008 10.594051 -1.396235 8.758332 0.121124 79 O 10.612592 7.826919 4.609810 -0.506953 36.140943 0.56314913E+03 0.13715505E+05 8.803310 7.473061 0.088255 2.089664 0.996211 27.282613 72.525434 0.676259 0.371882 -1.127365 -0.031858 0.029737 -0.008502 0.044402 0.012510 -0.009011 0.024016 0.007915 -0.070805 -0.040079 0.013468 0.026611 9.842961 12.084571 -4.573649 0.978585 9.196485 -1.328340 8.247828 0.156838 80 O 8.709643 8.143638 5.750862 -0.568071 31.936350 0.48264391E+03 0.11251781E+05 7.861095 6.684497 0.510561 2.210701 0.998568 27.162618 69.461864 0.756780 0.347170 -1.152856 0.017117 -0.009335 -0.055032 0.058383 0.032332 -0.028078 0.018333 -0.005168 0.049266 -0.055856 0.021690 0.034166 8.783319 6.618597 0.001309 -1.419322 7.153163 -3.188163 12.578197 0.104684 81 O 4.863979 1.399562 10.187378 -0.528023 29.319354 0.43220969E+03 0.98094115E+04 7.434859 6.320765 0.570311 2.242505 0.998023 26.470100 66.958933 0.778541 0.346638 -1.152403 -0.018264 -0.009491 -0.054207 0.057983 -0.028452 -0.023215 0.022941 0.003839 -0.097967 -0.044583 -0.012168 0.056751 8.236159 6.438719 -1.904643 -1.737355 8.717201 2.500665 9.552558 0.154516 82 O 6.109969 13.286181 10.226175 -0.467542 25.948476 0.38630382E+03 0.85371789E+04 6.827158 5.975307 0.686276 2.281865 0.998955 25.972146 65.137569 0.799646 0.346595 -1.150772 -0.018368 -0.016991 -0.034194 0.042371 -0.009163 0.013114 -0.032605 -0.038461 -0.059992 -0.038419 -0.010485 0.048904 7.344158 6.963234 -1.608705 1.443083 6.391211 -1.790022 8.678028 0.209707 83 O 7.936828 5.457482 7.081408 -0.503210 26.333481 0.40186768E+03 0.89664782E+04 6.886735 6.099420 0.563129 2.249462 0.997974 26.013311 65.486958 0.790755 0.347156 -1.150665 0.002847 -0.037379 -0.011803 0.039301 -0.039143 -0.018047 -0.012948 -0.004857 0.049737 -0.054352 0.022491 0.031861 7.339827 6.746996 0.114571 -1.470011 6.416888 2.279763 8.855597 0.127324 84 O 9.942409 5.563740 6.184168 -0.602300 42.299506 0.66498618E+03 0.16885029E+05 9.764351 8.085208 -0.043833 2.012631 0.996378 29.265243 79.466053 0.654359 0.368639 -1.129697 -0.053873 -0.031525 -0.004179 0.062559 0.003134 0.013295 -0.049428 0.027159 -0.014444 -0.059258 0.015562 0.043696 11.335412 14.653846 5.430048 2.040005 10.594055 1.396234 8.758336 0.121120 85 O 5.829707 0.980419 2.196749 -0.506955 36.140758 0.56314577E+03 0.13715401E+05 8.803278 7.473037 0.088268 2.089667 0.996211 27.282556 72.525190 0.676260 0.371882 -1.127365 0.031860 0.029740 0.008504 0.044405 -0.012513 -0.009014 -0.024010 0.007914 -0.070786 -0.040072 0.013464 0.026608 9.842922 12.084523 4.573627 0.978585 9.196454 1.328336 8.247790 0.156829 86 O 7.732656 1.297138 1.055697 -0.568070 31.936143 0.48264013E+03 0.11251675E+05 7.861083 6.684489 0.510546 2.210697 0.998568 27.162461 69.461489 0.756777 0.347172 -1.152854 -0.017116 -0.009333 0.055034 0.058385 -0.032320 -0.028074 -0.018329 -0.005161 0.049244 -0.055839 0.021681 0.034158 8.783303 6.618588 -0.001309 -1.419318 7.153153 3.188153 12.578167 0.104704 87 O 9.314916 8.246062 10.232301 -0.528026 29.319429 0.43221083E+03 0.98094454E+04 7.434877 6.320777 0.570302 2.242501 0.998023 26.470111 66.959021 0.778540 0.346638 -1.152403 0.018263 -0.009491 0.054209 0.057985 0.028457 -0.023213 -0.022940 0.003836 -0.097965 -0.044580 -0.012173 0.056753 8.236181 6.438733 1.904652 -1.737358 8.717228 -2.500674 9.552583 0.154498 88 O 8.068927 6.439681 10.193504 -0.467549 25.948827 0.38631006E+03 0.85373585E+04 6.827258 5.975388 0.686237 2.281852 0.998955 25.972135 65.137882 0.799634 0.346599 -1.150768 0.018367 -0.016993 0.034196 0.042373 0.009167 0.013111 0.032595 -0.038471 -0.059979 -0.038407 -0.010493 0.048899 7.344271 6.963336 1.608734 1.443106 6.391301 1.790052 8.678176 0.209665 89 O 3.210530 1.389018 0.274849 -0.503218 26.333478 0.40186775E+03 0.89664778E+04 6.886722 6.099410 0.563125 2.249458 0.997974 26.013381 65.487074 0.790758 0.347155 -1.150666 0.002847 0.037380 -0.011802 0.039302 0.039146 -0.018049 0.012951 -0.004862 0.049740 -0.054357 0.022494 0.031863 7.339813 6.746982 -0.114570 -1.470009 6.416877 -2.279757 8.855580 0.127303 90 O 2.952708 1.282760 12.990727 -0.602301 42.299515 0.66498640E+03 0.16885035E+05 9.764350 8.085209 -0.043827 2.012632 0.996378 29.265255 79.466073 0.654359 0.368639 -1.129697 -0.053874 0.031525 -0.004179 0.062560 -0.003134 0.013296 0.049430 0.027157 -0.014441 -0.059259 0.015561 0.043699 11.335410 14.653841 -5.430046 2.040007 10.594054 -1.396234 8.758334 0.121115 91 O -1.159995 5.866081 9.003309 -0.506944 36.140585 0.56314235E+03 0.13715301E+05 8.803267 7.473029 0.088250 2.089665 0.996211 27.282430 72.524891 0.676258 0.371883 -1.127364 0.031858 -0.029739 0.008506 0.044403 0.012511 -0.009017 0.024009 0.007916 -0.070779 -0.040071 0.013467 0.026604 9.842909 12.084508 -4.573619 0.978574 9.196436 -1.328327 8.247784 0.156849 92 O 0.742954 5.549362 7.862257 -0.568064 31.936075 0.48263879E+03 0.11251636E+05 7.861075 6.684482 0.510550 2.210700 0.998568 27.162403 69.461329 0.756777 0.347172 -1.152854 -0.017115 0.009332 0.055035 0.058385 0.032318 -0.028073 0.018328 -0.005161 0.049242 -0.055836 0.021679 0.034157 8.783295 6.618581 0.001310 -1.419317 7.153146 -3.188151 12.578157 0.104707 93 O 4.588618 12.293438 3.425741 -0.528016 29.319059 0.43220421E+03 0.98092774E+04 7.434932 6.320826 0.570225 2.242485 0.998023 26.469436 66.957692 0.778517 0.346649 -1.152391 0.018280 0.009484 0.054232 0.058011 -0.028498 -0.023168 0.022910 0.003847 -0.097951 -0.044539 -0.012216 0.056755 8.236242 6.438781 -1.904667 -1.737370 8.717291 2.500682 9.552654 0.154489 94 O 3.342628 0.406819 3.386944 -0.467525 25.947845 0.38629159E+03 0.85368728E+04 6.827260 5.975392 0.686145 2.281841 0.998955 25.970745 65.134714 0.799602 0.346616 -1.150751 0.018371 0.017012 0.034226 0.042407 -0.009194 0.013099 -0.032494 -0.038585 -0.059900 -0.038305 -0.010558 0.048863 7.344272 6.963342 -1.608738 1.443102 6.391308 -1.790050 8.678167 0.209676 95 O 1.515769 8.235518 6.531711 -0.503211 26.333606 0.40187005E+03 0.89665441E+04 6.886754 6.099436 0.563136 2.249463 0.997974 26.013378 65.487174 0.790754 0.347156 -1.150665 -0.002847 0.037379 0.011802 0.039302 -0.039145 -0.018049 -0.012949 -0.004859 0.049740 -0.054355 0.022492 0.031863 7.339849 6.747015 0.114572 -1.470013 6.416907 2.279774 8.855626 0.127315 96 O -0.489812 8.129260 7.428951 -0.602297 42.299470 0.66498535E+03 0.16885001E+05 9.764341 8.085199 -0.043825 2.012634 0.996378 29.265232 79.465984 0.654360 0.368638 -1.129697 0.053874 0.031525 0.004178 0.062560 0.003134 0.013295 -0.049429 0.027157 -0.014449 -0.059259 0.015562 0.043697 11.335401 14.653837 5.430042 2.040005 10.594038 1.396233 8.758328 0.121128 97 O 3.622890 12.712581 11.416370 -0.506949 36.140653 0.56314377E+03 0.13715354E+05 8.803312 7.473066 0.088233 2.089659 0.996211 27.282391 72.524992 0.676252 0.371886 -1.127361 -0.031858 -0.029739 -0.008506 0.044403 -0.012513 -0.009017 -0.024003 0.007909 -0.070755 -0.040062 0.013461 0.026601 9.842963 12.084567 4.573646 0.978588 9.196491 1.328343 8.247831 0.156836 98 O 1.719941 12.395862 12.557422 -0.568074 31.936239 0.48264210E+03 0.11251730E+05 7.861089 6.684494 0.510549 2.210697 0.998568 27.162549 69.461707 0.756779 0.347171 -1.152855 0.017116 0.009332 -0.055035 0.058386 -0.032322 -0.028078 -0.018329 -0.005156 0.049251 -0.055844 0.021679 0.034164 8.783309 6.618595 -0.001309 -1.419323 7.153156 3.188154 12.578177 0.104689 99 O 0.137681 5.446938 3.380818 -0.528024 29.319395 0.43221025E+03 0.98094280E+04 7.434866 6.320769 0.570309 2.242504 0.998023 26.470107 66.958973 0.778541 0.346638 -1.152403 -0.018262 0.009491 -0.054208 0.057983 0.028455 -0.023216 -0.022941 0.003835 -0.097967 -0.044584 -0.012171 0.056754 8.236169 6.438724 1.904649 -1.737355 8.717218 -2.500670 9.552564 0.154504 100 O 1.383670 7.253319 3.419615 -0.467542 25.948873 0.38631090E+03 0.85373824E+04 6.827270 5.975398 0.686249 2.281857 0.998955 25.972125 65.137893 0.799632 0.346599 -1.150768 -0.018366 0.016992 -0.034195 0.042372 0.009167 0.013112 0.032596 -0.038469 -0.059975 -0.038407 -0.010492 0.048900 7.344284 6.963347 1.608735 1.443108 6.391310 1.790056 8.678194 0.209682 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.875249 The total net atomic charge of the unit cell is -0.000003 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= 142936 The rms potential error without charges in kcal/mol is= 4.97148 The rms potential error with partial charges in kcal/mol is= 0.44702 The RRMSE value at monopole order= 0.08992 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43461 The RRMSE value at monopole order with cloud penetration is= 0.08742 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41883 The RRMSE value at dipole order= 0.08425 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39480 The RRMSE value at dipole order with cloud penetration= 0.07941 ****************************************************** 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.