332 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.860200 0.000000 0.000000 }, { -7.430142 17.402048 0.000000 }, { 0.000000 -4.555493 29.423435 }] Eu 1.439929 7.185070 18.861893 1.371663 Eu 0.793723 11.383165 19.307952 1.356294 Eu -1.439978 9.462817 4.150176 1.372552 Eu -0.793792 13.660912 4.596235 1.356305 Eu 8.870036 3.383738 25.273259 1.371371 Eu 8.223850 -0.814357 24.827200 1.356306 Eu 5.990129 5.661485 10.561542 1.371661 Eu 6.636335 1.463390 10.115483 1.356306 H 0.270422 10.407076 23.824155 0.137636 H 2.429617 7.050995 23.088569 0.124812 H 2.423673 6.512900 25.327693 0.125329 H 1.921399 6.038873 27.737472 0.130788 H -0.897590 13.892811 0.141232 0.145197 H 1.066937 10.366227 0.461948 0.129440 H 5.367468 11.837394 19.284119 0.125339 H 5.374908 7.810123 18.972231 0.131309 H 7.713894 11.899495 19.175253 0.125549 H -4.697344 11.575398 19.110521 0.124678 H -2.481687 10.912134 19.145829 0.105139 H -3.553098 7.001210 18.869249 0.135894 H -0.872308 3.027110 17.606984 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2.032835 13.913404 19.441829 0.550544 C -1.344878 11.372388 7.035143 0.603336 C -1.340420 11.057363 8.503373 0.009458 C -0.682115 11.876577 9.400787 -0.100546 C -1.973462 9.894569 8.988859 -0.070335 C -0.637534 11.490383 10.730727 -0.091055 C -1.952657 9.557531 10.307029 -0.097819 C -1.231940 10.350858 11.198559 0.074696 C -0.948110 10.079210 12.622654 0.079870 C -0.111483 11.041436 13.187584 -0.082597 C -1.328529 8.968717 13.381778 -0.082154 C 0.362557 10.929130 14.470445 -0.093922 C -0.821796 8.844768 14.649928 -0.074485 C 0.043065 9.795715 15.197793 0.013495 C 0.682054 9.534302 16.526555 0.593379 C -3.664556 12.169530 4.350255 0.610082 C -5.166922 12.110104 4.381149 -0.015886 C -5.854953 13.304406 4.481189 -0.080132 C 9.026058 10.919037 4.316418 -0.106674 C 7.609875 13.347246 4.451766 -0.117459 C 7.608394 10.990677 4.337014 -0.112186 C 6.929280 12.164690 4.401746 0.054260 C 5.429887 11.982133 4.378207 0.062983 C 4.469915 12.932202 4.389977 -0.115209 C 5.107423 10.643445 4.295822 -0.115904 C 3.166677 12.531955 4.389977 -0.088873 C 3.774465 10.198040 4.245802 -0.093699 C 2.808549 11.182074 4.328187 -0.013356 C 1.340362 10.813662 4.360847 0.596431 C -0.202117 6.999458 4.657730 0.549052 C 0.661263 5.773359 4.875463 0.011527 C 1.108557 5.052642 3.777969 -0.090927 C 1.013450 5.406421 6.164210 -0.070934 C 1.916955 3.946586 4.025126 -0.115810 C 1.809960 4.298814 6.396655 -0.120253 C 2.258740 3.543237 5.319757 0.056914 C 3.096858 2.320195 5.310930 0.051036 C 3.336109 1.851639 4.050430 -0.105370 C 3.640743 1.677346 6.412543 -0.112215 C 4.098440 0.709193 3.813277 -0.089670 C 4.388213 0.538259 6.205402 -0.071188 C 4.621520 0.045884 4.916656 0.000906 C -2.032916 16.191151 4.730111 0.549790 C 8.774936 1.474167 22.388292 0.603990 C 8.770478 1.789192 20.920062 0.008912 C 8.112173 0.969978 20.022648 -0.100484 C 9.403520 2.951986 20.434576 -0.070922 C 8.067592 1.356172 18.692708 -0.091159 C 9.382715 3.289024 19.116406 -0.097817 C 8.661998 2.495697 18.224876 0.074554 C 8.378168 2.767345 16.800781 0.079802 C 7.541541 1.805119 16.235851 -0.082700 C 8.758587 3.877838 16.041657 -0.082279 C 7.067501 1.917425 14.952990 -0.093903 C 8.251854 4.001787 14.773507 -0.074477 C 7.386993 3.050840 14.225642 0.013333 C 6.748004 3.312253 12.896880 0.593400 C 11.094614 0.677025 25.073180 0.610419 C 12.596980 0.736451 25.042286 -0.016011 C 13.285011 -0.457851 24.942246 -0.080039 C -1.596000 1.927518 25.107017 -0.106760 C -0.179817 -0.500691 24.971669 -0.117419 C -0.178336 1.855878 25.086421 -0.112146 C 0.500778 0.681865 25.021689 0.054268 C 2.000171 0.864422 25.045228 0.063008 C 2.960143 -0.085647 25.033458 -0.115204 C 2.322635 2.203110 25.127613 -0.115908 C 4.263381 0.314600 25.033458 -0.088864 C 3.655593 2.648515 25.177633 -0.093783 C 4.621509 1.664481 25.095248 -0.013520 C 6.089696 2.032893 25.062588 0.597563 C 7.632175 5.847097 24.765705 0.546750 C 6.768795 7.073196 24.547972 0.007147 C 6.321501 7.793913 25.645466 -0.090619 C 6.416608 7.440134 23.259225 -0.071514 C 5.513103 8.899969 25.398309 -0.116282 C 5.620098 8.547741 23.026780 -0.119876 C 5.171318 9.303318 24.103678 0.056873 C 4.333200 10.526360 24.112505 0.050278 C 4.093949 10.994916 25.373005 -0.105888 C 3.789315 11.169209 23.010892 -0.112515 C 3.331618 12.137362 25.610158 -0.089553 C 3.041845 12.308296 23.218033 -0.071283 C 2.808538 12.800671 24.506779 -0.000167 C 9.462974 -3.344596 24.693324 0.549881 C 6.085240 3.751913 7.676574 0.607646 C 6.089698 4.066939 6.208345 0.005639 C 6.748007 3.247724 5.310930 -0.103021 C 5.456651 5.229732 5.722858 -0.068510 C 6.792587 3.633918 3.980991 -0.089076 C 5.477455 5.566770 4.404688 -0.100315 C 6.198177 4.773444 3.513158 0.073408 C 6.482006 5.045092 2.089064 0.079066 C 7.318638 4.082866 1.524134 -0.081528 C 6.101583 6.155584 1.329939 -0.083245 C 7.792679 4.195171 0.241272 -0.095476 C 6.608316 6.279534 0.061789 -0.075133 C 7.473182 0.773094 28.937360 0.015496 C 8.112170 1.034507 27.608598 0.591114 C 3.765564 2.954772 10.361463 0.612813 C 2.263197 3.014197 10.330568 -0.017086 C 1.575173 1.819896 10.230528 -0.079710 C 1.595971 4.205265 10.395300 -0.103823 C 0.179800 1.777056 10.259952 -0.119873 C 0.178309 4.133625 10.374703 -0.115923 C -0.500800 2.959611 10.309972 0.056496 C -2.000194 3.142169 10.333510 0.063524 C 11.900039 2.192099 10.321741 -0.115408 C -2.322664 4.480857 10.415896 -0.117719 C 10.596799 2.592346 10.321741 -0.085080 C 11.204575 4.926262 10.465916 -0.091067 C 10.238664 3.942228 10.383530 -0.017243 C 8.770476 4.310639 10.350870 0.598459 C 7.227978 8.124843 10.053988 0.549728 C 8.091353 9.350942 9.836254 0.009329 C 8.538643 10.071659 10.933748 -0.093906 C 8.443539 9.717881 8.547508 -0.073925 C -5.513165 11.177715 10.686592 -0.110949 C 9.240043 10.825487 8.315063 -0.118200 C -5.171381 11.581065 9.391960 0.054098 C -4.333269 12.804106 9.400787 0.051314 C -4.094021 13.272663 10.661287 -0.106292 C -3.789387 13.446955 8.299174 -0.114874 C -3.331696 14.415108 10.898440 -0.086733 C -3.041921 14.586043 8.506315 -0.068356 C -2.808618 15.078417 9.795062 -0.003890 C 5.397223 -1.066849 9.981606 0.550556 S -0.290848 10.003290 26.717656 0.984245 S 8.346355 7.326430 19.041376 0.980737 S 12.286554 0.575777 17.531071 0.986780 S 0.290780 12.281037 12.005938 0.982611 S 6.513795 9.604176 4.329658 0.983090 S 2.573630 2.853524 2.819354 0.991465 S 7.139278 0.565518 17.417497 0.982695 S 0.916263 3.242379 25.093777 0.983067 S 4.856428 9.993031 26.604081 0.991771 S 7.720906 2.843265 2.705779 0.984206 S -0.916297 5.520125 10.382059 0.980286 S -4.856496 12.270778 11.892364 0.986783 O 1.126370 10.275014 21.410845 -0.552173 O 1.566238 8.123547 20.987442 -0.545330 O 0.288251 11.275409 27.056908 -0.498774 O -1.688153 9.969293 26.426952 -0.497961 O -1.142781 12.815923 2.427728 -0.535208 O -0.713316 10.621554 2.204992 -0.543079 O 3.113178 10.963356 19.399459 -0.560848 O 3.077519 8.838784 18.712422 -0.599689 O 8.306828 6.608736 20.313940 -0.512182 O 8.219154 6.568072 17.845313 -0.510524 O -0.499333 9.460293 19.194084 -0.640015 O -1.019435 7.336773 18.999300 -0.533937 O 0.509686 5.031670 18.178975 -0.536353 O 0.570611 5.384061 20.358369 -0.485785 O 13.344454 -0.148533 16.868161 -0.500729 O 11.311575 1.230650 16.695740 -0.514290 O 1.888692 13.419362 18.298728 -0.487626 O 1.514214 13.377808 20.466647 -0.524684 O -1.126436 12.552761 6.699128 -0.551089 O -1.566293 10.401293 6.275724 -0.542313 O -0.288325 13.553156 12.345191 -0.498542 O 1.688085 12.247040 11.715235 -0.496675 O 1.142718 10.538176 17.139445 -0.537003 O 0.713263 8.343807 16.916710 -0.544417 O -3.113246 13.241103 4.687742 -0.559866 O -3.077576 11.116531 4.000704 -0.597321 O 6.553325 8.886482 5.602222 -0.512945 O 6.641001 8.845818 3.133596 -0.511856 O 0.499273 11.738039 4.482366 -0.639325 O 1.019385 9.614519 4.287583 -0.529418 O -0.509724 7.309416 3.467258 -0.547177 O -0.570652 7.661808 5.646651 -0.501096 O 1.515734 2.129214 2.156444 -0.502067 O 3.548607 3.508396 1.984022 -0.514647 O -1.888771 15.697109 3.587011 -0.486663 O -1.514294 15.655554 5.754930 -0.525098 O 8.556494 0.293794 22.724307 -0.551428 O 8.996351 2.445262 23.147711 -0.544018 O 7.718383 -0.706601 17.078244 -0.498567 O 5.741973 0.599515 17.708200 -0.496793 O 6.287340 2.308379 12.283990 -0.536905 O 6.716795 4.502748 12.506725 -0.544395 O 10.543304 -0.394548 24.735693 -0.560042 O 10.507634 1.730024 25.422731 -0.598075 O 0.876733 3.960073 23.821213 -0.513101 O 0.789057 4.000737 26.289839 -0.511787 O 6.930785 1.108516 24.941069 -0.640215 O 6.410673 3.232036 25.135852 -0.534271 O 7.939782 5.537139 25.956177 -0.534120 O 8.000710 5.184747 23.776784 -0.485498 O 5.914324 10.717341 27.266991 -0.502556 O 3.881451 9.338159 27.439413 -0.514993 O 9.318829 -2.850554 25.836424 -0.486288 O 8.944352 -2.808999 23.668505 -0.524865 O 6.303688 2.571541 8.012590 -0.552261 O 5.863820 4.723008 8.435993 -0.545162 O 7.141807 1.571146 2.366527 -0.498862 O 9.118211 2.877262 2.996483 -0.497663 O 8.572839 0.030632 26.995707 -0.535543 O 8.143374 2.225001 27.218443 -0.543396 O 4.316880 1.883199 10.023976 -0.560860 O 4.352539 4.007771 10.711013 -0.599565 O -0.876770 6.237819 9.109495 -0.511100 O -0.789096 6.278483 11.578122 -0.510657 O 7.929391 3.386262 10.229351 -0.639928 O 8.449493 5.509782 10.424135 -0.533796 O 6.920372 7.814885 11.244460 -0.536304 O 6.859447 7.462494 9.065066 -0.485571 O -5.914396 12.995088 12.555274 -0.500722 O -3.881517 11.615905 12.727695 -0.514316 O 5.541366 -0.572807 11.124707 -0.487642 O 5.915844 -0.531253 8.956788 -0.524786 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 1.439929 7.185070 18.861893 1.371663 198.464500 0.49933391E+04 0.19546512E+06 23.797959 20.197425 0.491483 1.854189 0.998936 92.411883 246.944683 0.510735 0.306360 -1.270456 0.014765 0.009407 -0.013971 0.022399 -0.147934 -0.027493 0.035913 0.210531 0.109748 -0.201453 0.026046 0.175407 28.430290 29.142254 8.844700 1.592401 32.173106 -2.010226 23.975510 0.008049 2 Eu 0.793723 11.383165 19.307952 1.356294 215.570138 0.51322425E+04 0.20219329E+06 25.125613 20.440029 0.490913 1.851176 0.999010 92.862960 248.576110 0.509283 0.305272 -1.272166 0.019567 -0.024686 0.008981 0.032755 -0.117260 -0.013849 -0.009376 0.173988 -0.003361 -0.146910 -0.000107 0.147017 32.389039 31.862393 13.223118 5.714879 39.315121 2.523371 25.989601 0.010471 3 Eu -1.439978 9.462817 4.150176 1.372552 198.508975 0.49928864E+04 0.19544227E+06 23.803391 20.197596 0.490935 1.854392 0.998963 92.382578 246.860258 0.510694 0.306393 -1.270427 -0.015759 0.005777 -0.012027 0.020649 0.147083 0.028771 0.036013 0.213242 0.107156 -0.201080 0.024656 0.176424 28.444760 29.143448 -8.875664 -1.582445 32.230774 -2.023562 23.960058 0.001382 4 Eu -0.793792 13.660912 4.596235 1.356305 215.404229 0.51274864E+04 0.20195588E+06 25.111293 20.428998 0.490154 1.851186 0.999007 92.842775 248.478374 0.509487 0.305226 -1.272235 -0.018597 -0.025236 0.009401 0.032727 0.117353 0.013624 -0.010430 0.177387 -0.003447 -0.148143 0.000084 0.148058 32.369994 31.843721 -13.212264 -5.713523 39.290588 2.524910 25.975673 0.010236 5 Eu 8.870036 3.383738 25.273259 1.371371 198.519352 0.49955037E+04 0.19557241E+06 23.802837 20.202469 0.490124 1.853779 0.998973 92.426368 247.003258 0.510642 0.306380 -1.270427 0.016857 -0.009293 0.012642 0.023029 0.147646 0.028963 0.036100 0.212129 0.108071 -0.201343 0.024776 0.176567 28.435095 29.150060 -8.845149 -1.590273 32.177496 -2.012830 23.977729 0.007939 6 Eu 8.223850 -0.814357 24.827200 1.356306 215.411488 0.51274978E+04 0.20195657E+06 25.111889 20.429027 0.490097 1.851166 0.999008 92.842853 248.479199 0.509486 0.305226 -1.272234 0.018525 0.025335 -0.009413 0.032766 0.117256 0.013697 -0.010445 0.177542 -0.002854 -0.148216 0.000280 0.147936 32.370749 31.845809 -13.213706 -5.713922 39.289374 2.524593 25.977064 0.010357 7 Eu 5.990129 5.661485 10.561542 1.371661 198.444256 0.49928791E+04 0.19544215E+06 23.796087 20.196312 0.491697 1.854252 0.998936 92.410234 246.935245 0.510757 0.306355 -1.270465 -0.014862 -0.009355 0.013971 0.022441 -0.147984 -0.027459 0.035899 0.210632 0.109717 -0.201519 0.026063 0.175455 28.427169 29.138959 8.842584 1.592978 32.168864 -2.010491 23.973684 0.007983 8 Eu 6.636335 1.463390 10.115483 1.356306 215.562879 0.51320905E+04 0.20218569E+06 25.124994 20.439693 0.490931 1.851186 0.999010 92.862140 248.572482 0.509289 0.305271 -1.272168 -0.019530 0.024658 -0.008995 0.032716 -0.117266 -0.013875 -0.009394 0.174021 -0.003377 -0.146928 -0.000109 0.147037 32.387915 31.861226 13.221737 5.714763 39.313707 2.523357 25.988811 0.010392 9 H 0.270422 10.407076 23.824155 0.137636 1.243938 0.96584872E+01 0.98803541E+02 1.891360 1.807412 -1.013908 2.415133 0.997741 3.395019 9.515605 0.472070 1.268342 -0.714748 -0.019049 0.036359 -0.012518 0.042913 -0.013216 0.003010 -0.001727 -0.014520 -0.018177 -0.012524 -0.005957 0.018481 1.923825 1.682963 -0.290948 0.090064 2.253733 -0.312049 1.834780 -0.000206 10 H 2.429617 7.050995 23.088569 0.124812 1.186216 0.90310037E+01 0.90879612E+02 1.826475 1.740747 -0.906322 2.455581 0.998759 3.414215 9.502596 0.483737 1.258248 -0.715913 0.016154 -0.031368 -0.024949 0.043213 -0.014026 -0.006112 0.005169 -0.012547 -0.003652 -0.015200 -0.003713 0.018914 1.861838 1.685516 -0.222448 -0.257437 1.844007 0.308328 2.055993 -0.000180 11 H 2.423673 6.512900 25.327693 0.125329 1.050840 0.76031327E+01 0.73745158E+02 1.717072 1.621041 -0.835546 2.489669 0.999024 3.394822 9.466321 0.487235 1.296064 -0.706234 0.020741 -0.030969 0.009452 0.038453 -0.017409 -0.001099 -0.002105 -0.004950 0.015652 -0.020383 0.005330 0.015053 1.758808 1.569146 -0.320949 0.080424 2.106676 -0.250451 1.600601 -0.000360 12 H 1.921399 6.038873 27.737472 0.130788 1.137253 0.81477874E+01 0.79314732E+02 1.722499 1.612089 -0.862173 2.480026 0.999043 3.230501 8.630235 0.526045 1.196105 -0.730469 0.024021 -0.030119 -0.011771 0.040284 -0.013532 -0.006953 -0.006438 -0.004671 -0.002849 -0.018395 0.004171 0.014224 1.766868 1.672759 -0.368806 -0.261959 1.874952 0.254589 1.752891 -0.000317 13 H -0.897590 13.892811 0.141232 0.145197 1.127920 0.81923504E+01 0.79981988E+02 1.732436 1.631951 -0.890114 2.480169 0.999149 3.176737 8.542424 0.514619 1.219093 -0.725868 -0.023962 0.033504 0.016748 0.044466 -0.010804 -0.006079 0.003113 -0.010840 -0.025911 -0.012477 -0.005247 0.017725 1.779643 1.655993 -0.361361 -0.332907 1.829469 0.246473 1.853468 -0.000159 14 H 1.066937 10.366227 0.461948 0.129440 1.129573 0.81117162E+01 0.78598342E+02 1.695304 1.592098 -0.874782 2.472053 0.999250 3.178638 8.374974 0.539445 1.171813 -0.736820 0.012280 -0.035899 0.020120 0.042946 -0.014588 0.001022 -0.005119 -0.017387 -0.003189 -0.016631 -0.002126 0.018757 1.753572 1.423511 -0.195011 0.072360 1.867878 -0.455989 1.969327 -0.000328 15 H 5.367468 11.837394 19.284119 0.125339 1.094928 0.77281985E+01 0.74320777E+02 1.681872 1.568916 -0.931588 2.442227 0.998846 3.250092 8.659720 0.533239 1.194408 -0.729958 -0.019982 0.038127 0.002677 0.043129 -0.002720 0.000434 0.003477 -0.021573 -0.038325 -0.013237 -0.004651 0.017888 1.753895 1.844579 -0.456190 -0.082790 2.084387 0.072995 1.332719 0.000203 16 H 5.374908 7.810123 18.972231 0.131309 1.169775 0.88214076E+01 0.87627767E+02 1.756522 1.679635 -1.034657 2.395610 0.998084 3.315996 8.959855 0.514137 1.199288 -0.729706 -0.019033 -0.036135 -0.004347 0.041072 0.005614 -0.001665 0.000505 -0.021130 -0.030565 -0.010932 -0.006126 0.017058 1.773261 1.877946 0.302108 0.008740 2.007873 0.061255 1.433965 0.000227 17 H 7.713894 11.899495 19.175253 0.125549 1.114895 0.79527822E+01 0.76037267E+02 1.622603 1.533848 -0.791590 2.507394 0.999575 3.092244 7.874335 0.577460 1.109371 -0.753271 0.015814 0.034504 -0.003005 0.038074 0.000438 -0.001499 0.000208 -0.010022 -0.059623 -0.019966 0.004998 0.014968 1.640626 1.680617 0.295360 -0.031009 1.976612 -0.002353 1.264649 0.000096 18 H -4.697344 11.575398 19.110521 0.124678 1.104106 0.78237599E+01 0.74427025E+02 1.605793 1.516121 -0.768521 2.517318 0.999684 3.073043 7.781307 0.584396 1.101752 -0.755294 -0.005697 0.036318 -0.002150 0.036825 0.001440 0.000696 -0.001112 -0.008509 -0.057715 -0.019298 0.005158 0.014140 1.620453 1.537278 -0.184769 -0.016327 2.071585 0.009357 1.252494 0.000026 19 H -2.481687 10.912134 19.145829 0.105139 1.143333 0.80890782E+01 0.78212523E+02 1.684263 1.567441 -0.884630 2.444293 0.998919 3.317316 8.690455 0.556178 1.138976 -0.743134 0.022895 0.029682 0.002254 0.037554 0.007939 0.000744 0.000680 -0.017311 -0.045587 -0.015237 -0.004129 0.019366 1.767054 2.209358 0.465400 0.037522 1.768432 0.025785 1.323371 0.000226 20 H -3.553098 7.001210 18.869249 0.135894 1.079613 0.78589491E+01 0.76325871E+02 1.701611 1.612028 -0.999725 2.418873 0.998083 3.309717 9.027175 0.508612 1.239972 -0.719083 0.010577 -0.041279 -0.004487 0.042848 -0.000245 -0.000735 0.002719 -0.023137 -0.024297 -0.008795 -0.007135 0.015930 1.730644 1.633243 -0.149395 -0.022746 2.236540 0.064050 1.322150 0.000253 21 H -0.872308 3.027110 17.606984 0.141374 1.222488 0.91375656E+01 0.91617250E+02 1.825232 1.723240 -0.944706 2.452122 0.998520 3.263961 8.875057 0.501265 1.218687 -0.726417 0.012368 0.010461 -0.041144 0.044218 0.001168 -0.002560 -0.001585 -0.001874 0.050223 -0.009975 -0.007132 0.017107 1.855952 1.596329 0.211702 -0.254191 1.691748 -0.242129 2.279781 0.000583 22 H -0.704390 3.646133 21.611513 0.128364 1.203883 0.88022171E+01 0.88090679E+02 1.834121 1.706725 -1.223806 2.305449 0.995425 3.520959 9.801695 0.493176 1.240985 -0.717739 0.013479 0.023733 0.032489 0.042432 0.005444 -0.002104 0.007049 -0.006222 0.021848 -0.011592 0.000101 0.011491 1.898990 1.668133 0.349827 0.367245 1.857723 0.368081 2.171113 0.000687 23 H -2.046262 1.780124 21.996960 0.117487 1.005447 0.72299883E+01 0.69652291E+02 1.693730 1.599366 -0.976556 2.414204 0.997665 3.550845 10.056755 0.479202 1.326751 -0.698052 -0.008455 -0.007388 0.033602 0.035429 0.010365 -0.003611 0.002372 -0.006382 0.017367 -0.014650 0.006658 0.007992 1.726096 1.466268 0.151895 -0.122029 1.477640 -0.240996 2.234382 -0.000063 24 H 11.357643 -0.263788 22.002845 0.122787 0.997366 0.71841690E+01 0.69575112E+02 1.728688 1.628061 -1.175054 2.329141 0.994676 3.661414 10.632016 0.457123 1.383553 -0.686066 0.001416 0.011751 0.036320 0.038200 0.008967 -0.001382 0.003309 -0.012745 0.019597 -0.014627 0.004987 0.009640 1.781203 1.465723 0.112987 0.127669 1.613354 0.293882 2.264533 -0.000020 25 H 10.607209 -1.882254 17.642292 0.145550 1.252981 0.95317282E+01 0.97098707E+02 1.900564 1.796313 -0.953961 2.454654 0.998162 3.317686 9.252387 0.473631 1.269474 -0.715226 -0.007943 -0.014464 -0.043165 0.046212 0.003518 0.000440 0.005284 -0.001456 0.056145 -0.013255 -0.006485 0.019740 1.935021 1.576243 0.146698 0.163637 1.874131 0.303046 2.354689 0.000539 26 H 10.109391 -2.198714 21.664475 0.123588 1.032279 0.71754722E+01 0.69525172E+02 1.766849 1.621551 -1.275211 2.274503 0.994397 3.772639 10.986224 0.460016 1.374174 -0.686687 -0.015959 -0.015832 0.032424 0.039454 0.002788 0.001046 -0.001379 -0.002979 0.021254 -0.006888 -0.000434 0.007322 1.872930 1.482401 0.262105 -0.275146 1.998305 -0.459716 2.138084 0.000653 27 H -0.270490 12.684823 9.112438 0.136663 1.244370 0.96611156E+01 0.98821670E+02 1.890410 1.806562 -1.005668 2.418021 0.997828 3.396538 9.514571 0.472685 1.266805 -0.715077 0.019053 0.036633 -0.012417 0.043118 0.013187 -0.002728 -0.001879 -0.014135 -0.017838 -0.012301 -0.006009 0.018309 1.922849 1.682169 0.290680 -0.089976 2.252496 -0.311742 1.833882 -0.000234 28 H -2.429668 9.328742 8.376852 0.123654 1.189004 0.90579177E+01 0.91217840E+02 1.829384 1.743374 -0.913151 2.452434 0.998752 3.418977 9.519215 0.483360 1.258299 -0.715909 -0.016475 -0.031982 -0.025498 0.044095 0.014310 0.005423 0.005200 -0.012496 -0.004161 -0.015157 -0.003796 0.018954 1.864868 1.688054 0.223011 0.257965 1.847140 0.309158 2.059410 -0.000215 29 H -2.423724 8.790646 10.615975 0.124577 1.052572 0.76137270E+01 0.73830981E+02 1.714519 1.618646 -0.834402 2.488907 0.999019 3.394158 9.445551 0.489471 1.290440 -0.707411 -0.020764 -0.031597 0.009848 0.039071 0.017270 0.001329 -0.002183 -0.004736 0.015160 -0.020193 0.005228 0.014966 1.756159 1.566889 0.320537 -0.080459 2.103542 -0.250114 1.598045 -0.000366 30 H -1.921449 8.316619 13.025755 0.130343 1.136979 0.81445325E+01 0.79258670E+02 1.720471 1.610396 -0.864660 2.478716 0.999075 3.230761 8.623752 0.527102 1.194072 -0.730931 -0.024432 -0.030086 -0.012084 0.040597 0.013768 0.006725 -0.006506 -0.004461 -0.001959 -0.018508 0.004204 0.014304 1.764710 1.670758 0.367975 0.261364 1.872573 0.254042 1.750799 -0.000311 31 H 0.897522 11.615065 14.852950 0.144244 1.127074 0.81818460E+01 0.79821872E+02 1.727998 1.628064 -0.876313 2.484744 0.999257 3.177979 8.531527 0.516788 1.214850 -0.726791 0.023686 0.033858 0.016789 0.044601 0.011005 0.005933 0.003497 -0.010736 -0.026156 -0.012299 -0.005722 0.018020 1.774916 1.651843 0.359915 0.331460 1.824643 0.245499 1.848262 -0.000154 32 H -1.066988 8.088481 15.173665 0.128627 1.133435 0.81446828E+01 0.78989648E+02 1.698261 1.594588 -0.875959 2.471070 0.999185 3.184323 8.390933 0.539456 1.170724 -0.737067 -0.012260 -0.035821 0.020526 0.043067 0.014455 -0.000731 -0.005143 -0.017709 -0.002718 -0.016731 -0.001882 0.018613 1.756758 1.425621 0.195675 -0.072696 1.871522 -0.457532 1.973131 -0.000272 33 H -5.367540 14.115141 4.572402 0.124617 1.093740 0.77167465E+01 0.74156836E+02 1.677794 1.565505 -0.916365 2.447742 0.998953 3.249581 8.645199 0.535159 1.190984 -0.730741 0.020056 0.038580 0.003202 0.043600 0.002742 -0.000449 0.003104 -0.022005 -0.037921 -0.013024 -0.004935 0.017959 1.749409 1.839699 0.453921 0.082426 2.078365 0.072653 1.330164 0.000186 34 H 9.485240 10.087869 4.260513 0.131593 1.163389 0.87607989E+01 0.86865249E+02 1.749270 1.673191 -1.023034 2.401168 0.998148 3.307458 8.924987 0.515496 1.198335 -0.729940 0.018957 -0.036698 -0.004372 0.041535 -0.005369 0.001296 0.000228 -0.020705 -0.030979 -0.010734 -0.006092 0.016826 1.765801 1.869631 -0.299827 -0.008653 1.998746 0.060836 1.429026 0.000188 35 H 7.146234 14.177242 4.463535 0.124701 1.112901 0.79316952E+01 0.75749183E+02 1.616577 1.528493 -0.779858 2.510867 0.999630 3.093172 7.859947 0.580633 1.104567 -0.754449 -0.015829 0.034786 -0.002823 0.038322 -0.000537 0.001599 0.000060 -0.010085 -0.059523 -0.019944 0.004953 0.014991 1.634442 1.674196 -0.293701 0.030811 1.968401 -0.002321 1.260730 0.000054 36 H 4.697274 13.853144 4.398804 0.125601 1.102978 0.78144847E+01 0.74331281E+02 1.606509 1.516677 -0.769448 2.517935 0.999688 3.068805 7.775148 0.583334 1.103868 -0.754784 0.005940 0.036000 -0.002172 0.036551 -0.001895 -0.000514 -0.001112 -0.008267 -0.057884 -0.019346 0.005123 0.014223 1.621218 1.537767 0.184987 0.016337 2.072986 0.009375 1.252902 -0.000006 37 H 2.481620 13.189880 4.434112 0.105942 1.139382 0.80556951E+01 0.77802086E+02 1.679604 1.563613 -0.906996 2.433568 0.998894 3.311963 8.668937 0.557226 1.138116 -0.743343 -0.022745 0.029798 0.001967 0.037538 -0.007949 -0.000699 0.000873 -0.016901 -0.044406 -0.014846 -0.004191 0.019036 1.761821 2.201801 -0.462687 -0.037320 1.763171 0.025647 1.320491 0.000200 38 H 3.553050 9.278957 4.157531 0.136382 1.070878 0.77793727E+01 0.75337151E+02 1.690206 1.602155 -0.932031 2.450158 0.998677 3.295858 8.967231 0.511147 1.237359 -0.719691 -0.010965 -0.041581 -0.004432 0.043231 0.000424 0.000480 0.002807 -0.023231 -0.023959 -0.008521 -0.007427 0.015948 1.718712 1.622666 0.147424 0.022461 2.218361 0.063242 1.315108 0.000235 39 H 0.872280 5.304857 2.895266 0.141795 1.226721 0.91751230E+01 0.92082029E+02 1.828264 1.725758 -0.946696 2.450132 0.998556 3.270725 8.895764 0.501376 1.217249 -0.726680 -0.012184 0.010184 -0.041029 0.043995 -0.001111 0.002476 -0.001470 -0.001586 0.049999 -0.009794 -0.007208 0.017002 1.859150 1.598622 -0.212399 0.255070 1.694330 -0.242988 2.284497 -0.000284 40 H 0.704357 5.923880 6.899796 0.128913 1.211194 0.88705811E+01 0.88992103E+02 1.845504 1.716389 -1.263661 2.288840 0.995092 3.532319 9.861761 0.490225 1.245406 -0.716736 -0.013600 0.023699 0.032515 0.042471 -0.005055 0.001987 0.006830 -0.005672 0.022227 -0.011099 -0.000192 0.011292 1.911263 1.678011 -0.353553 -0.371111 1.869527 0.371940 2.186251 -0.000051 41 H 2.046237 4.057870 7.285243 0.116401 1.007853 0.72519241E+01 0.69916874E+02 1.696396 1.601767 -0.982928 2.410927 0.997562 3.556757 10.077492 0.478851 1.326713 -0.698053 0.007995 -0.007598 0.033945 0.035692 -0.010363 0.003848 0.002568 -0.006322 0.017972 -0.014854 0.006960 0.007894 1.728883 1.468496 -0.152412 0.122386 1.479954 -0.241700 2.238200 -0.000094 42 H 3.502542 2.013959 7.291127 0.122960 0.999113 0.71986233E+01 0.69744211E+02 1.729920 1.629066 -1.173053 2.329809 0.994695 3.663128 10.636263 0.457286 1.382482 -0.686257 -0.001056 0.011427 0.035864 0.037655 -0.008981 0.001087 0.003604 -0.012778 0.020526 -0.014765 0.004688 0.010076 1.782530 1.466562 -0.113162 -0.127883 1.614388 0.294385 2.266640 -0.000036 43 H 4.252987 0.395493 2.930574 0.145776 1.249852 0.95017195E+01 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0.73685172E+02 1.716425 1.620466 -0.835156 2.489929 0.999030 3.393596 9.461577 0.487355 1.295973 -0.706258 -0.020773 0.030979 -0.009452 0.038478 -0.017419 -0.001094 -0.002107 -0.004919 0.015625 -0.020386 0.005321 0.015066 1.758123 1.568616 -0.320786 0.080391 2.105769 -0.250300 1.599986 -0.000372 66 H 5.508659 6.807682 1.685963 0.130830 1.136906 0.81445810E+01 0.79275405E+02 1.722142 1.611765 -0.861816 2.480237 0.999047 3.229884 8.628034 0.526103 1.196096 -0.730473 -0.024054 0.030107 0.011787 0.040298 -0.013534 -0.006955 -0.006424 -0.004629 -0.002858 -0.018386 0.004165 0.014222 1.766502 1.672454 -0.368724 -0.261905 1.874551 0.254546 1.752501 -0.000322 67 H 8.327648 -1.046256 29.282203 0.145224 1.127650 0.81897725E+01 0.79949447E+02 1.732069 1.631625 -0.890013 2.480241 0.999150 3.176221 8.540265 0.514710 1.218990 -0.725893 0.023980 -0.033512 -0.016740 0.044478 -0.010803 -0.006076 0.003120 -0.010828 -0.025941 -0.012475 -0.005253 0.017728 1.779252 1.655664 -0.361260 -0.332806 1.829058 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8.320553 7.147586 0.356417 2.172448 0.996175 27.302759 71.475792 0.707561 0.361640 -1.137579 -0.014005 0.029916 -0.015047 0.036298 0.016404 0.006670 -0.016471 -0.016834 -0.201624 -0.070501 0.017485 0.053016 9.425861 6.106282 0.118606 0.988777 11.528594 -3.656548 10.642705 0.070791 316 O 5.863820 4.723008 8.435993 -0.545162 36.046545 0.54942330E+03 0.13258571E+05 8.658356 7.264183 0.384204 2.177816 0.997669 27.333781 71.613357 0.704723 0.360162 -1.139885 0.019243 -0.031779 -0.037729 0.052950 0.021066 -0.020111 0.025624 0.015088 -0.117558 -0.058282 0.016263 0.042019 9.865907 6.158759 0.522515 0.680344 9.347884 4.222033 14.091078 0.123106 317 O 7.141807 1.571146 2.366527 -0.498862 25.052685 0.40945195E+03 0.91752742E+04 6.714568 6.242053 0.836384 2.335420 0.999167 26.072156 65.701623 0.765961 0.356848 -1.143173 -0.010783 -0.053118 -0.015521 0.056380 0.059355 0.012293 0.026293 -0.061329 -0.093970 -0.051850 -0.037520 0.089370 6.945117 5.444142 1.541492 -0.349308 10.005733 0.655645 5.385476 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0.50655635E+03 0.11989745E+05 8.183256 6.971355 0.357187 2.170943 0.997517 27.120800 70.589497 0.719260 0.359781 -1.139104 0.014362 -0.016493 -0.006918 0.022937 -0.025232 -0.005547 0.001695 -0.090507 0.108944 -0.070199 0.031740 0.038459 8.981804 8.888162 -2.350537 0.152637 12.800237 -0.458648 5.257013 0.068447 327 O 6.920372 7.814885 11.244460 -0.536304 26.542517 0.39508624E+03 0.87675677E+04 6.875898 5.984075 0.771193 2.300038 0.999121 26.499751 66.279553 0.812055 0.339886 -1.158112 0.049305 0.026147 -0.004094 0.055959 -0.018135 -0.010566 -0.027476 -0.004275 0.123030 -0.046923 -0.005000 0.051923 7.526928 5.854809 1.732648 -1.674349 8.091438 -1.777518 8.634536 0.137526 328 O 6.859447 7.462494 9.065066 -0.485571 29.134888 0.42148508E+03 0.95171082E+04 7.449720 6.282836 0.696184 2.288501 0.998987 26.131371 66.182546 0.772365 0.351205 -1.147310 0.039835 0.025003 -0.015278 0.049451 -0.018665 0.012338 0.028223 -0.006043 0.054078 -0.041591 0.004902 0.036689 8.472808 6.548042 2.971546 1.916789 10.559757 2.242208 8.310624 0.158767 329 O -5.914396 12.995088 12.555274 -0.500722 23.524998 0.37347140E+03 0.81760757E+04 6.369710 5.890168 0.710659 2.287384 0.999313 26.027020 64.758228 0.803136 0.348361 -1.150450 -0.033464 0.024605 0.040808 0.058228 -0.047097 -0.042711 0.033039 0.038552 -0.082700 -0.053049 -0.036442 0.089492 6.525582 7.125122 -1.585933 -2.236913 5.973309 1.411120 6.478314 0.002079 330 O -3.881517 11.615905 12.727695 -0.514316 26.559219 0.44743135E+03 0.10264162E+05 7.033746 6.581109 0.667431 2.274950 0.998446 26.608495 68.125047 0.735539 0.362997 -1.136860 0.024801 -0.007281 0.042144 0.049439 -0.036092 0.047667 -0.028523 0.036763 -0.041809 -0.046719 -0.033516 0.080235 7.188525 7.854130 -1.725688 2.254811 6.024244 -1.644415 7.687201 0.003102 331 O 5.541366 -0.572807 11.124707 -0.487642 28.210327 0.39905313E+03 0.88760817E+04 7.246467 6.061897 0.741421 2.304899 0.998870 25.913404 64.848233 0.797440 0.345317 -1.153748 -0.033666 -0.029926 0.004597 0.045278 -0.027669 0.004942 0.021992 -0.011228 0.090327 -0.047517 0.006680 0.040837 8.424465 5.488431 1.873262 1.526573 10.528649 2.976575 9.256314 0.157324 332 O 5.915844 -0.531253 8.956788 -0.524786 31.061179 0.44634869E+03 0.10225326E+05 7.821345 6.481280 0.588217 2.255321 0.996598 26.515394 67.671501 0.757573 0.352922 -1.145762 -0.044704 -0.033808 -0.015288 0.058096 -0.011973 -0.014943 -0.037541 -0.010864 0.087238 -0.045217 -0.007496 0.052713 9.213723 6.352361 2.625341 -1.050191 11.952439 -2.476689 9.336368 0.145477 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.650456 The total net atomic charge of the unit cell is -0.000000 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= 621919 The rms potential error without charges in kcal/mol is= 7.62615 The rms potential error with partial charges in kcal/mol is= 1.37251 The RRMSE value at monopole order= 0.17997 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.38140 The RRMSE value at monopole order with cloud penetration is= 0.18114 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46548 The RRMSE value at dipole order= 0.06104 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45087 The RRMSE value at dipole order with cloud penetration= 0.05912 ****************************************************** 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.