124 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.003000 0.000000 0.000000 }, { -3.807705 13.580910 0.000000 }, { -3.807705 -4.428246 12.838682 }] Zn 1.136076 7.349760 4.821310 0.798681 Zn -1.749986 6.991342 4.318547 0.798681 Zn 5.251514 1.802904 8.017372 0.798681 Zn 8.137576 2.161322 8.520135 0.798681 H 5.541746 5.296388 5.276698 0.125710 H 5.131714 -1.451435 5.286969 0.163212 H 3.216879 5.426143 5.195815 0.096141 H 1.087260 6.292000 9.473663 0.144470 H -0.154001 5.488207 11.500891 0.120085 H 5.552991 9.105711 3.906811 0.131978 H 3.743885 0.697205 4.951880 0.117338 H 3.408602 9.182492 4.707945 0.101558 H 7.847344 5.891311 6.111213 0.125710 H -5.745624 3.681379 12.486902 0.163212 H -3.830789 6.010082 6.014923 0.096141 H -1.701170 2.248353 3.801534 0.144470 H -0.459909 0.069830 3.900392 0.120085 H 7.836099 8.428414 2.956748 0.131977 H -4.357795 4.698749 10.564951 0.117338 H 9.980488 7.696100 2.622943 0.101558 H 0.845844 3.856276 7.561984 0.125710 H 1.255876 10.604099 7.551713 0.163212 H 3.170711 3.726521 7.642867 0.096140 H 5.300330 2.860664 3.365019 0.144470 H 6.541591 3.664457 1.337791 0.120085 H 0.834599 0.046953 8.931871 0.131978 H 2.643705 8.455459 7.886802 0.117338 H 2.978988 -0.029828 8.130737 0.101558 H -1.459754 3.261353 6.727469 0.125710 H 12.133214 5.471285 0.351780 0.163212 H 10.218379 3.142582 6.823759 0.096141 H 8.088760 6.904311 9.037148 0.144470 H 6.847499 9.082834 8.938290 0.120085 H -1.448509 0.724250 9.881934 0.131977 H 10.745385 4.453915 2.273731 0.117338 H -3.592898 1.456564 10.215739 0.101558 C -0.747415 6.329266 8.550562 -0.117345 C -0.420179 9.675750 4.919783 0.560469 C 6.003042 7.160587 4.569287 0.107170 C -0.583671 6.695884 7.011204 0.534182 C 2.104978 -0.195693 4.457590 0.005500 C -0.658660 11.172304 4.793964 -0.144972 C -1.898715 5.373100 10.543126 0.016426 C 5.149739 6.090067 4.995531 -0.187597 C 4.233800 -1.364463 5.058441 -0.122156 C 3.713892 6.188854 5.008370 0.106209 C 0.170505 6.136677 9.526302 -0.116090 C -0.578743 5.629517 10.685635 -0.191109 C 5.167734 8.352689 4.294539 -0.183017 C 3.362158 -0.140357 4.824777 -0.178366 C 3.828143 8.357804 4.606519 0.098467 C 0.133505 3.133156 4.067294 -0.117345 C -0.193731 7.656672 2.087570 0.560469 C 7.386048 7.167909 4.579558 0.107173 C -0.030239 4.707925 4.222643 0.534182 C -2.718888 4.874883 11.570220 0.005502 C 0.044750 8.263588 0.713831 -0.144972 C 1.284805 0.937719 4.321500 0.016428 C 8.239351 6.415902 5.452588 -0.187598 C -4.847710 3.925776 12.479199 -0.122156 C 9.675198 6.435976 5.355014 0.106209 C -0.784415 2.147946 3.931204 -0.116090 C -0.035167 0.886607 4.032630 -0.191109 C 8.221356 7.816343 3.542192 -0.183017 C -3.976068 4.545807 11.398182 -0.178366 C 9.560947 7.523081 3.435631 0.098467 C 7.135005 2.823398 4.288120 -0.117345 C 6.807769 -0.523086 7.918899 0.560469 C 0.384548 1.992077 8.269395 0.107170 C 6.971261 2.456780 5.827478 0.534182 C 4.282612 9.348357 8.381092 0.005500 C 7.046250 -2.019640 8.044718 -0.144972 C 8.286305 3.779564 2.295556 0.016426 C 1.237851 3.062597 7.843151 -0.187597 C 2.153790 10.517127 7.780241 -0.122156 C 2.673698 2.963810 7.830312 0.106209 C 6.217085 3.015987 3.312380 -0.116090 C 6.966333 3.523147 2.153047 -0.191109 C 1.219856 0.799975 8.544143 -0.183017 C 3.025432 9.293021 8.013905 -0.178365 C 2.559447 0.794860 8.232163 0.098467 C 6.254085 6.019508 8.771388 -0.117345 C 6.581321 1.495992 10.751112 0.560470 C -0.998458 1.984755 8.259124 0.107173 C 6.417829 4.444739 8.616039 0.534182 C 9.106478 4.277781 1.268462 0.005502 C 6.342840 0.889076 12.124851 -0.144972 C 5.102785 8.214945 8.517182 0.016428 C -1.851761 2.736762 7.386094 -0.187598 C 11.235300 5.226888 0.359483 -0.122156 C -3.287608 2.716688 7.483668 0.106209 C 7.172005 7.004718 8.907478 -0.116090 C 6.422757 8.266057 8.806052 -0.191109 C -1.833766 1.336321 9.296490 -0.183017 C 10.363658 4.606857 1.440500 -0.178366 C -3.173357 1.629583 9.403051 0.098467 S -2.198179 11.777363 4.403283 0.139787 S -2.320022 5.843458 8.989645 0.107561 S 1.584269 8.830205 0.269227 0.139787 S 1.706112 2.559665 4.383383 0.107560 S 8.585769 -2.624699 8.435399 0.139787 S 8.707612 3.309206 3.849037 0.107561 S 4.803321 0.322459 12.569455 0.139787 S 4.681478 6.592999 8.455299 0.107560 N 3.096859 7.274405 4.770854 -0.162383 N -3.710769 7.014470 4.406236 -0.162383 N 3.290731 1.878259 8.067828 -0.162383 N -3.904641 2.138194 8.432446 -0.162383 O 0.773170 9.323094 5.095673 -0.479173 O 0.729516 6.958551 6.789095 -0.524227 O -1.525960 8.970805 4.612938 -0.570667 O -1.622826 6.635077 6.285819 -0.497845 O -1.387080 7.375407 2.363601 -0.479173 O -1.343426 5.003542 4.046753 -0.524227 O 0.912050 7.716890 2.854039 -0.570667 O 1.008916 5.373840 4.516648 -0.497845 O 5.614420 -0.170430 7.743009 -0.479173 O 5.658074 2.194113 6.049587 -0.524227 O 7.913550 0.181859 8.225744 -0.570667 O 8.010416 2.517587 6.552863 -0.497845 O 7.774670 1.777257 10.475081 -0.479174 O 7.731016 4.149122 8.791929 -0.524227 O 5.475540 1.435774 9.984643 -0.570667 O 5.378674 3.778824 8.322034 -0.497845 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 1.136076 7.349760 4.821310 0.798681 98.150065 0.18216662E+04 0.57852533E+05 18.478683 14.834851 0.264153 1.932594 0.996547 48.084473 133.169083 0.425720 0.453032 -1.103646 0.015196 0.009211 -0.003863 0.018185 -0.004196 -0.017576 -0.012930 -0.165909 0.113669 -0.104273 0.034897 0.069376 23.361674 24.781658 -2.069725 0.529660 23.824648 -1.613273 21.478716 0.000003 2 Zn -1.749986 6.991342 4.318547 0.798681 98.150060 0.18216662E+04 0.57852530E+05 18.478684 14.834852 0.264153 1.932594 0.996547 48.084472 133.169082 0.425720 0.453032 -1.103646 -0.015196 0.006655 -0.007448 0.018185 -0.015247 -0.009698 -0.018232 -0.150537 0.159785 -0.104273 0.034897 0.069376 23.361675 24.781661 1.175575 -1.783913 22.722700 -1.993353 22.580665 0.000003 3 Zn 5.251514 1.802904 8.017372 0.798681 98.150063 0.18216662E+04 0.57852532E+05 18.478684 14.834852 0.264153 1.932594 0.996547 48.084474 133.169091 0.425720 0.453032 -1.103646 -0.015196 -0.009211 0.003863 0.018185 -0.004196 -0.017576 -0.012930 -0.165909 0.113669 -0.104273 0.034897 0.069376 23.361675 24.781659 -2.069725 0.529660 23.824649 -1.613273 21.478717 0.000003 4 Zn 8.137576 2.161322 8.520135 0.798681 98.150059 0.18216662E+04 0.57852530E+05 18.478684 14.834852 0.264153 1.932594 0.996547 48.084472 133.169082 0.425720 0.453032 -1.103646 0.015196 -0.006655 0.007448 0.018185 -0.015247 -0.009698 -0.018232 -0.150537 0.159785 -0.104273 0.034897 0.069376 23.361675 24.781661 1.175575 -1.783913 22.722699 -1.993353 22.580665 0.000003 5 H 5.541746 5.296388 5.276698 0.125710 0.881394 0.63539122E+01 0.60054062E+02 1.627642 1.560122 -1.251425 2.300464 0.993798 3.670129 10.748992 0.451126 1.436506 -0.675353 0.016810 -0.033509 0.014231 0.040099 0.001029 0.003124 -0.010730 0.003279 -0.039002 -0.018432 0.008436 0.009996 1.664580 1.683968 -0.308558 0.071742 1.926262 -0.174639 1.383510 0.000008 6 H 5.131714 -1.451435 5.286969 0.163212 1.088621 0.78823129E+01 0.77354810E+02 1.781057 1.672723 -1.164466 2.365867 0.996441 3.321114 9.398108 0.468864 1.331147 -0.699635 0.047206 -0.001034 0.010390 0.048347 0.001905 0.001892 -0.000094 0.013989 -0.053979 -0.018100 0.001753 0.016347 1.826454 2.276993 -0.127941 0.314972 1.645100 -0.004131 1.557269 0.000003 7 H 3.216879 5.426143 5.195815 0.096141 1.067675 0.74422465E+01 0.72698572E+02 1.805932 1.652408 -1.174602 2.320131 0.995106 3.762829 10.966497 0.455746 1.375820 -0.687167 -0.024899 -0.036927 0.011320 0.045953 -0.002523 -0.004093 -0.012388 -0.006446 -0.025887 -0.016638 0.002386 0.014252 1.902363 2.088428 0.521077 -0.097466 2.190715 -0.196384 1.427946 0.000011 8 H 1.087260 6.292000 9.473663 0.144470 1.079794 0.76117884E+01 0.73908518E+02 1.757318 1.631064 -0.936089 2.457648 0.998740 3.326389 9.304480 0.481295 1.310650 -0.703705 0.038144 0.007444 -0.001954 0.038913 0.003986 0.003220 -0.005369 0.017313 0.014905 -0.013899 0.005043 0.008856 1.817977 2.450952 0.257835 -0.134855 1.499087 -0.046275 1.503894 0.000009 9 H -0.154001 5.488207 11.500891 0.120085 1.235377 0.93199230E+01 0.94284919E+02 1.861765 1.760349 -0.889904 2.461164 0.998819 3.392305 9.387260 0.485579 1.246857 -0.719395 0.020213 -0.001622 0.031881 0.037783 0.005781 0.005934 -0.003749 0.031250 0.009835 -0.019327 0.002265 0.017062 1.883941 1.782009 0.009529 0.312066 1.482575 -0.146471 2.387238 0.000006 10 H 5.552991 9.105711 3.906811 0.131978 1.061800 0.77472202E+01 0.74070481E+02 1.614300 1.550896 -0.820996 2.502091 0.999654 3.085187 8.025618 0.550245 1.164262 -0.739389 0.013096 0.030725 -0.022579 0.040315 -0.002061 -0.008521 -0.011631 -0.006492 -0.032541 -0.019666 0.005266 0.014400 1.616067 1.637779 0.207815 -0.175475 1.786430 -0.245822 1.423993 0.000007 11 H 3.743885 0.697205 4.951880 0.117338 0.982045 0.70080229E+01 0.67710321E+02 1.734518 1.625082 -1.230207 2.300485 0.994478 3.750278 11.015391 0.448601 1.413144 -0.679816 0.016801 0.030260 0.006638 0.035242 -0.001032 0.004344 0.000407 0.001422 -0.027358 -0.010361 0.003608 0.006753 1.809322 1.751868 0.341772 0.109896 2.246775 0.139940 1.429325 0.000003 12 H 3.408602 9.182492 4.707945 0.101558 1.214098 0.86936064E+01 0.86759504E+02 1.862558 1.710725 -0.869193 2.467133 0.999103 3.448199 9.594840 0.486180 1.262385 -0.714469 -0.018518 0.044486 0.011576 0.049557 0.001037 -0.005773 -0.001729 -0.020372 -0.055456 -0.020261 0.000668 0.019593 1.957041 2.000065 -0.569510 -0.091595 2.386824 0.146421 1.484233 0.000004 13 H 7.847344 5.891311 6.111213 0.125710 0.881394 0.63539161E+01 0.60054106E+02 1.627643 1.560123 -1.251425 2.300464 0.993798 3.670129 10.748992 0.451126 1.436506 -0.675353 -0.016810 -0.024380 0.027037 0.040099 0.002618 0.001992 -0.013954 0.012626 -0.010959 -0.018432 0.008436 0.009996 1.664581 1.683968 0.168431 -0.268303 1.548878 -0.304805 1.760895 0.000008 14 H -5.745624 3.681379 12.486902 0.163212 1.088621 0.78823121E+01 0.77354795E+02 1.781056 1.672723 -1.164466 2.365867 0.996441 3.321114 9.398105 0.468864 1.331146 -0.699635 -0.047206 -0.010159 -0.002410 0.048347 0.001167 0.002417 -0.006237 0.031800 -0.000545 -0.018100 0.001753 0.016347 1.826453 2.276992 0.339475 -0.018247 1.569153 -0.030326 1.633214 0.000004 15 H -3.830789 6.010082 6.014923 0.096141 1.067676 0.74422520E+01 0.72698636E+02 1.805933 1.652408 -1.174602 2.320131 0.995106 3.762829 10.966497 0.455746 1.375820 -0.687167 0.024899 -0.022742 0.031217 0.045953 -0.003047 -0.003720 -0.014737 0.000365 -0.005454 -0.016638 0.002386 0.014252 1.902363 2.088428 -0.262044 0.460818 1.630110 -0.389745 1.988551 0.000011 16 H -1.701170 2.248353 3.801534 0.144470 1.079794 0.76117880E+01 0.73908511E+02 1.757317 1.631064 -0.936089 2.457648 0.998740 3.326389 9.304479 0.481295 1.310650 -0.703705 -0.038144 0.004275 -0.006400 0.038913 0.001744 0.004818 0.000738 -0.000393 -0.038213 -0.013899 0.005043 0.008856 1.817977 2.450952 -0.211556 0.199772 1.531910 -0.034953 1.471069 0.000009 17 H -0.459909 0.069830 3.900392 0.120085 1.235377 0.93199261E+01 0.94284958E+02 1.861766 1.760349 -0.889905 2.461164 0.998819 3.392305 9.387260 0.485579 1.246857 -0.719395 -0.020213 -0.030667 -0.008862 0.037783 0.003725 0.007400 0.003380 0.010580 -0.052174 -0.019327 0.002265 0.017062 1.883941 1.782009 0.291904 0.110761 2.381355 0.163531 1.488459 0.000006 18 H 7.836099 8.428414 2.956748 0.131977 1.061801 0.77472301E+01 0.74070600E+02 1.614301 1.550898 -0.820997 2.502091 0.999654 3.085188 8.025622 0.550244 1.164263 -0.739389 -0.013096 0.031363 -0.021683 0.040315 -0.007384 -0.004726 -0.015174 0.003779 -0.001728 -0.019666 0.005266 0.014400 1.616069 1.637780 -0.233646 0.139241 1.614073 -0.305271 1.596352 0.000007 19 H -4.357795 4.698749 10.564951 0.117338 0.982045 0.70080216E+01 0.67710308E+02 1.734518 1.625082 -1.230207 2.300485 0.994478 3.750278 11.015392 0.448601 1.413144 -0.679816 -0.016801 0.003591 -0.030771 0.035242 0.004443 0.000440 -0.003677 0.013263 0.008162 -0.010360 0.003608 0.006753 1.809322 1.751868 -0.007549 0.358927 1.429963 -0.141790 2.246137 0.000003 20 H 9.980488 7.696100 2.622943 0.101558 1.214098 0.86936043E+01 0.86759474E+02 1.862558 1.710725 -0.869193 2.467133 0.999103 3.448199 9.594838 0.486180 1.262384 -0.714469 0.018518 0.003562 -0.045829 0.049557 -0.005796 -0.000902 -0.013048 0.012445 0.042997 -0.020261 0.000668 0.019593 1.957040 2.000064 0.099107 -0.568250 1.489928 -0.162932 2.381128 0.000004 21 H 0.845844 3.856276 7.561984 0.125710 0.881394 0.63539162E+01 0.60054105E+02 1.627642 1.560122 -1.251425 2.300464 0.993798 3.670130 10.748994 0.451126 1.436505 -0.675353 -0.016810 0.033509 -0.014231 0.040099 0.001029 0.003124 -0.010730 0.003279 -0.039002 -0.018432 0.008436 0.009996 1.664580 1.683969 -0.308558 0.071742 1.926262 -0.174639 1.383510 0.000008 22 H 1.255876 10.604099 7.551713 0.163212 1.088621 0.78823134E+01 0.77354810E+02 1.781057 1.672723 -1.164466 2.365867 0.996441 3.321114 9.398105 0.468864 1.331146 -0.699635 -0.047206 0.001034 -0.010390 0.048347 0.001905 0.001892 -0.000094 0.013989 -0.053979 -0.018100 0.001753 0.016347 1.826453 2.276992 -0.127941 0.314972 1.645099 -0.004131 1.557268 0.000004 23 H 3.170711 3.726521 7.642867 0.096140 1.067676 0.74422523E+01 0.72698642E+02 1.805933 1.652408 -1.174603 2.320130 0.995106 3.762831 10.966504 0.455746 1.375820 -0.687167 0.024899 0.036927 -0.011320 0.045953 -0.002523 -0.004093 -0.012388 -0.006446 -0.025887 -0.016638 0.002386 0.014252 1.902364 2.088429 0.521077 -0.097466 2.190716 -0.196384 1.427946 0.000011 24 H 5.300330 2.860664 3.365019 0.144470 1.079795 0.76117887E+01 0.73908520E+02 1.757318 1.631064 -0.936089 2.457648 0.998740 3.326389 9.304479 0.481295 1.310650 -0.703705 -0.038144 -0.007444 0.001954 0.038913 0.003986 0.003220 -0.005369 0.017313 0.014905 -0.013899 0.005043 0.008856 1.817977 2.450952 0.257835 -0.134855 1.499086 -0.046275 1.503893 0.000009 25 H 6.541591 3.664457 1.337791 0.120085 1.235376 0.93199157E+01 0.94284826E+02 1.861765 1.760348 -0.889904 2.461164 0.998819 3.392304 9.387256 0.485579 1.246857 -0.719395 -0.020213 0.001622 -0.031881 0.037783 0.005781 0.005934 -0.003749 0.031250 0.009835 -0.019327 0.002265 0.017062 1.883940 1.782008 0.009529 0.312066 1.482574 -0.146471 2.387237 0.000006 26 H 0.834599 0.046953 8.931871 0.131978 1.061800 0.77472145E+01 0.74070412E+02 1.614299 1.550896 -0.820996 2.502091 0.999654 3.085186 8.025614 0.550245 1.164262 -0.739389 -0.013096 -0.030725 0.022579 0.040315 -0.002061 -0.008521 -0.011631 -0.006492 -0.032541 -0.019666 0.005266 0.014400 1.616066 1.637778 0.207814 -0.175475 1.786430 -0.245822 1.423992 0.000008 27 H 2.643705 8.455459 7.886802 0.117338 0.982045 0.70080273E+01 0.67710373E+02 1.734518 1.625082 -1.230207 2.300485 0.994478 3.750279 11.015394 0.448601 1.413143 -0.679816 -0.016801 -0.030260 -0.006638 0.035242 -0.001032 0.004344 0.000407 0.001422 -0.027358 -0.010361 0.003608 0.006753 1.809323 1.751868 0.341773 0.109896 2.246776 0.139940 1.429325 0.000003 28 H 2.978988 -0.029828 8.130737 0.101558 1.214098 0.86936065E+01 0.86759500E+02 1.862558 1.710725 -0.869193 2.467133 0.999103 3.448199 9.594838 0.486180 1.262384 -0.714469 0.018518 -0.044486 -0.011576 0.049557 0.001037 -0.005773 -0.001729 -0.020372 -0.055456 -0.020261 0.000668 0.019593 1.957040 2.000064 -0.569509 -0.091595 2.386823 0.146421 1.484233 0.000004 29 H -1.459754 3.261353 6.727469 0.125710 0.881394 0.63539192E+01 0.60054141E+02 1.627643 1.560123 -1.251426 2.300464 0.993798 3.670130 10.748995 0.451126 1.436505 -0.675353 0.016810 0.024380 -0.027037 0.040099 0.002618 0.001992 -0.013954 0.012626 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11.227642 -1.095404 5.256217 0.000001 106 N -3.710769 7.014470 4.406236 -0.162383 33.961352 0.42543376E+03 0.98268479E+04 8.941280 6.774221 -0.081225 2.042997 0.996273 26.015844 71.227473 0.655550 0.404499 -1.085162 -0.120527 0.027873 0.012322 0.124320 0.003487 0.019646 0.001446 -0.092772 0.148426 -0.074351 0.021630 0.052721 10.852592 16.073917 0.816520 -0.154951 6.566388 -2.703137 9.917471 0.000002 107 N 3.290731 1.878259 8.067828 -0.162383 33.961351 0.42543376E+03 0.98268479E+04 8.941280 6.774221 -0.081224 2.042997 0.996273 26.015843 71.227471 0.655550 0.404500 -1.085162 -0.120527 0.002560 0.030368 0.124320 0.017436 0.009702 0.009716 -0.116749 0.076494 -0.074351 0.021630 0.052721 10.852592 16.073918 -0.412718 0.721373 11.227642 -1.095404 5.256217 0.000001 108 N -3.904641 2.138194 8.432446 -0.162383 33.961353 0.42543377E+03 0.98268482E+04 8.941281 6.774221 -0.081224 2.042997 0.996273 26.015844 71.227475 0.655550 0.404500 -1.085162 0.120527 -0.027873 -0.012322 0.124320 0.003487 0.019646 0.001446 -0.092772 0.148426 -0.074351 0.021630 0.052721 10.852593 16.073918 0.816520 -0.154951 6.566389 -2.703137 9.917471 0.000001 109 O 0.773170 9.323094 5.095673 -0.479173 35.942090 0.53159862E+03 0.12765592E+05 8.787589 7.219012 0.062893 2.097757 0.994448 26.665966 70.455698 0.693819 0.367623 -1.130281 -0.007669 0.006855 -0.013112 0.016666 -0.048911 -0.011195 -0.006892 0.055419 0.107836 -0.075397 0.031506 0.043891 10.360262 11.988183 -4.454411 1.326580 12.778396 0.350529 6.314207 0.000002 110 O 0.729516 6.958551 6.789095 -0.524227 37.578074 0.59381097E+03 0.14571456E+05 8.887319 7.513220 0.480311 2.215134 0.996516 27.358000 71.645497 0.700190 0.356480 -1.145900 0.004213 0.004640 0.016423 0.017579 0.017134 -0.041992 0.012029 0.038201 -0.152066 -0.070531 0.007652 0.062879 10.287554 12.930433 2.832088 -3.140378 7.590495 -1.749146 10.341735 0.000003 111 O -1.525960 8.970805 4.612938 -0.570667 43.899590 0.65493080E+03 0.16582787E+05 10.113818 8.028759 0.059417 2.051823 0.996481 29.084138 79.116613 0.655407 0.369090 -1.128241 0.004020 0.014790 -0.011672 0.019265 0.082124 0.006514 0.012583 0.029030 0.089437 -0.098536 0.026025 0.072512 12.362095 11.135273 5.607111 1.233270 19.060441 2.094482 6.890572 0.000007 112 O -1.622826 6.635077 6.285819 -0.497845 40.777223 0.58528750E+03 0.14451482E+05 9.650109 7.666140 -0.175303 2.000518 0.995869 27.845057 75.527634 0.658791 0.376544 -1.119293 -0.004283 0.007210 0.004011 0.009296 -0.016736 0.061120 0.027344 -0.035086 -0.090343 -0.087402 0.039005 0.048397 11.310866 12.202773 -0.205625 4.931694 6.717637 -1.828556 15.012190 0.000009 113 O -1.387080 7.375407 2.363601 -0.479173 35.942085 0.53159854E+03 0.12765589E+05 8.787588 7.219011 0.062893 2.097757 0.994448 26.665967 70.455701 0.693819 0.367623 -1.130281 0.007669 0.014631 -0.002205 0.016666 0.005365 -0.049888 0.019735 -0.021779 -0.123757 -0.075397 0.031506 0.043891 10.360261 11.988183 2.706500 -3.778416 6.785366 -1.716551 12.307233 0.000002 114 O -1.343426 5.003542 4.046753 -0.524227 37.578073 0.59381100E+03 0.14571457E+05 8.887319 7.513220 0.480311 2.215134 0.996516 27.358001 71.645498 0.700190 0.356480 -1.145900 -0.004213 -0.014013 -0.009742 0.017579 -0.045284 0.002506 -0.008078 0.096496 0.022820 -0.070530 0.007652 0.062879 10.287554 12.930431 -3.892193 1.653342 11.127559 -0.529163 6.804673 0.000003 115 O 0.912050 7.716890 2.854039 -0.570667 43.899581 0.65493066E+03 0.16582783E+05 10.113816 8.028759 0.059417 2.051823 0.996481 29.084136 79.116607 0.655407 0.369090 -1.128241 -0.004020 0.015856 -0.010176 0.019265 -0.020620 0.079759 0.028166 -0.016148 -0.046099 -0.098537 0.026025 0.072512 12.362093 11.135274 -0.662409 5.702793 6.893222 -2.102168 19.057781 0.000007 116 O 1.008916 5.373840 4.516648 -0.497845 40.777230 0.58528754E+03 0.14451483E+05 9.650110 7.666140 -0.175303 2.000518 0.995869 27.845057 75.527633 0.658791 0.376544 -1.119293 0.004283 -0.001441 -0.008124 0.009296 0.063237 0.004108 0.002198 0.037818 0.128368 -0.087402 0.039005 0.048397 11.310869 12.202770 4.729216 1.413658 15.257625 1.117004 6.472212 0.000009 117 O 5.614420 -0.170430 7.743009 -0.479173 35.942088 0.53159859E+03 0.12765591E+05 8.787589 7.219011 0.062893 2.097757 0.994448 26.665966 70.455696 0.693819 0.367623 -1.130281 0.007669 -0.006855 0.013112 0.016666 -0.048911 -0.011195 -0.006892 0.055419 0.107836 -0.075397 0.031506 0.043892 10.360261 11.988183 -4.454410 1.326579 12.778395 0.350529 6.314207 0.000002 118 O 5.658074 2.194113 6.049587 -0.524227 37.578074 0.59381097E+03 0.14571456E+05 8.887319 7.513220 0.480311 2.215134 0.996516 27.358000 71.645497 0.700190 0.356480 -1.145900 -0.004213 -0.004640 -0.016423 0.017579 0.017134 -0.041992 0.012029 0.038201 -0.152065 -0.070531 0.007652 0.062879 10.287555 12.930433 2.832088 -3.140378 7.590495 -1.749146 10.341735 0.000003 119 O 7.913550 0.181859 8.225744 -0.570667 43.899590 0.65493080E+03 0.16582787E+05 10.113818 8.028759 0.059417 2.051823 0.996481 29.084138 79.116613 0.655407 0.369090 -1.128241 -0.004020 -0.014790 0.011672 0.019265 0.082124 0.006514 0.012584 0.029030 0.089437 -0.098536 0.026025 0.072512 12.362095 11.135273 5.607111 1.233270 19.060441 2.094482 6.890572 0.000007 120 O 8.010416 2.517587 6.552863 -0.497845 40.777224 0.58528751E+03 0.14451482E+05 9.650109 7.666140 -0.175303 2.000518 0.995869 27.845057 75.527634 0.658791 0.376544 -1.119293 0.004283 -0.007210 -0.004011 0.009296 -0.016736 0.061120 0.027344 -0.035086 -0.090343 -0.087402 0.039005 0.048397 11.310867 12.202773 -0.205625 4.931694 6.717637 -1.828556 15.012190 0.000009 121 O 7.774670 1.777257 10.475081 -0.479174 35.942088 0.53159858E+03 0.12765591E+05 8.787589 7.219012 0.062893 2.097756 0.994448 26.665968 70.455705 0.693819 0.367623 -1.130281 -0.007669 -0.014631 0.002205 0.016666 0.005365 -0.049888 0.019735 -0.021779 -0.123757 -0.075397 0.031506 0.043891 10.360262 11.988184 2.706500 -3.778417 6.785366 -1.716551 12.307234 0.000003 122 O 7.731016 4.149122 8.791929 -0.524227 37.578073 0.59381099E+03 0.14571457E+05 8.887319 7.513219 0.480311 2.215134 0.996516 27.358001 71.645497 0.700190 0.356480 -1.145900 0.004213 0.014013 0.009742 0.017579 -0.045284 0.002506 -0.008078 0.096496 0.022820 -0.070530 0.007652 0.062879 10.287554 12.930430 -3.892193 1.653342 11.127559 -0.529163 6.804673 0.000003 123 O 5.475540 1.435774 9.984643 -0.570667 43.899586 0.65493072E+03 0.16582785E+05 10.113817 8.028759 0.059417 2.051823 0.996481 29.084137 79.116612 0.655407 0.369090 -1.128241 0.004020 -0.015856 0.010176 0.019265 -0.020620 0.079759 0.028166 -0.016148 -0.046098 -0.098537 0.026025 0.072512 12.362094 11.135275 -0.662409 5.702793 6.893222 -2.102169 19.057784 0.000007 124 O 5.378674 3.778824 8.322034 -0.497845 40.777229 0.58528752E+03 0.14451482E+05 9.650110 7.666140 -0.175303 2.000518 0.995869 27.845056 75.527631 0.658791 0.376544 -1.119293 -0.004283 0.001441 0.008124 0.009296 0.063237 0.004108 0.002198 0.037818 0.128368 -0.087402 0.039005 0.048397 11.310869 12.202770 4.729216 1.413658 15.257624 1.117004 6.472212 0.000009 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000625 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= 175908 The rms potential error without charges in kcal/mol is= 4.28609 The rms potential error with partial charges in kcal/mol is= 1.17402 The RRMSE value at monopole order= 0.27391 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17648 The RRMSE value at monopole order with cloud penetration is= 0.27449 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64170 The RRMSE value at dipole order= 0.14972 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63856 The RRMSE value at dipole order with cloud penetration= 0.14898 ****************************************************** 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.