74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.820000 0.000000 0.000000 }, { 3.883899 10.735007 0.000000 }, { 3.748720 -0.765770 11.828581 }] Cd 10.340601 0.397338 1.569771 0.999617 Cd 6.555024 9.886278 1.290380 1.043117 Cd 9.983121 9.254908 0.246389 1.038895 Cd 8.112018 9.571899 10.258810 0.999617 Cd 11.897595 0.082959 10.538201 1.043118 Cd 8.469498 0.714329 11.582192 1.038894 H 11.565775 0.341667 6.097634 0.140802 H 13.733415 2.487548 10.907135 0.085879 H 6.675914 5.415604 1.163932 0.146479 H 10.950953 3.225514 1.215978 0.169418 H 11.799919 4.108307 0.231840 0.175695 H 4.512804 0.299718 3.346306 0.091106 H 6.534657 1.313904 3.748477 0.179502 H 5.845735 2.023537 2.537231 0.172512 H 6.886844 9.627570 5.730947 0.140800 H 4.719204 7.481689 0.921446 0.085882 H 11.776705 4.553633 10.664649 0.146474 H 7.501666 6.743723 10.612603 0.169419 H 6.652700 5.860930 11.596741 0.175696 H 13.939815 9.669519 8.482275 0.091110 H 11.917962 8.655333 8.080104 0.179503 H 12.606884 7.945700 9.291350 0.172512 C 12.209129 -0.110319 5.600833 -0.170397 C 1.884255 2.340213 0.680143 0.689281 C 14.482275 1.881342 11.084563 0.122862 C 9.841001 9.544009 3.274151 0.541720 C 7.733939 7.146803 0.572503 0.665477 C 7.216689 5.741123 0.480240 -0.180012 C 12.050185 -0.156914 4.115163 0.651846 C 7.533647 1.012022 1.994299 0.687738 C 11.513746 3.202519 0.427012 -0.402922 C 5.256751 0.083125 2.745414 0.118864 C 6.275606 1.201106 2.821117 -0.399333 C 4.579137 1.898874 9.868585 0.533643 C 6.243490 10.079556 6.227748 -0.170363 C 16.568364 7.629024 11.148438 0.689282 C 3.970344 8.087895 0.744018 0.122859 C 8.611618 0.425228 8.554430 0.541729 C 10.718680 2.822434 11.256078 0.665469 C 11.235930 4.228114 11.348341 -0.179926 C 6.402434 10.126151 7.713418 0.651843 C 10.918972 8.957215 9.834282 0.687739 C 6.938873 6.766718 11.401569 -0.402921 C 13.195868 9.886112 9.083167 0.118853 C 12.177013 8.768131 9.007464 -0.399329 C 13.873482 8.070363 1.959996 0.533650 O 1.703671 1.222824 1.242001 -0.600054 O 7.525780 0.360928 0.908435 -0.648685 O 10.292725 8.709367 2.436688 -0.466873 O 7.131869 7.789981 1.432441 -0.538472 O 10.050248 9.389528 4.466472 -0.288458 O 5.988983 9.937539 3.446849 -0.575143 O 11.081928 0.464223 3.690517 -0.467700 O 3.023986 2.738449 0.299263 -0.516230 O 4.836048 2.976851 9.318556 -0.296218 O 13.951245 0.588101 11.328232 -0.588920 O 4.740908 -0.075406 1.430075 -0.581404 O 5.106216 0.815601 9.472328 -0.473739 O 12.369458 6.818344 11.648787 -0.568489 O 8.592474 1.508709 2.447333 -0.491447 O 16.748948 8.746413 10.586580 -0.600054 O 10.926839 9.608309 10.920146 -0.648685 O 8.159894 1.259870 9.391893 -0.466874 O 11.320750 2.179256 10.396140 -0.538474 O 8.402371 0.579709 7.362109 -0.288475 O 12.463636 0.031698 8.381732 -0.575143 O 7.370691 9.505014 8.138064 -0.467701 O 15.428633 7.230788 11.529318 -0.516230 O 13.616571 6.992386 2.510025 -0.296233 O 4.501374 9.381136 0.500349 -0.588920 O 9.827812 -0.690364 10.398506 -0.581404 O 13.346403 9.153636 2.356253 -0.473740 O 6.083161 3.150893 0.179794 -0.568488 O 9.860145 8.460528 9.381248 -0.491447 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 Cd 10.340601 0.397338 1.569771 0.999617 144.257905 0.40045879E+04 0.14948885E+06 22.049668 20.641698 0.668377 1.940179 0.997891 76.468102 204.606452 0.411236 0.398992 -1.180173 -0.011168 0.022459 0.038607 0.046039 0.032742 -0.021427 0.025646 -0.012007 0.054267 -0.056845 0.021576 0.035269 24.604209 32.208617 -0.396573 0.876104 19.053538 -3.642213 22.550473 0.073594 2 Cd 6.555024 9.886278 1.290380 1.043117 145.474141 0.34239846E+04 0.12350317E+06 22.729779 19.572040 0.588025 1.925468 0.998077 75.409599 201.501843 0.404751 0.419538 -1.159824 -0.002877 -0.004627 0.024603 0.025199 0.017879 0.024850 -0.032404 -0.080239 0.107099 -0.071423 0.008752 0.062670 26.959846 38.805800 -0.844632 -0.732556 21.035096 0.575641 21.038641 0.031693 3 Cd 9.983121 9.254908 0.246389 1.038895 141.809279 0.38136934E+04 0.14070208E+06 21.843511 20.230167 0.578105 1.924644 0.997378 75.309849 200.640295 0.412541 0.402425 -1.177088 0.034769 -0.042426 -0.006899 0.055285 -0.005524 0.049308 0.003378 -0.068940 -0.042212 -0.070873 0.028914 0.041959 24.477760 32.401562 2.752120 -0.775607 22.289932 -0.751850 18.741788 0.074773 4 Cd 8.112018 9.571899 10.258810 0.999617 144.257873 0.40045885E+04 0.14948887E+06 22.049664 20.641699 0.668371 1.940177 0.997891 76.468089 204.606410 0.411236 0.398992 -1.180173 0.011168 -0.022458 -0.038609 0.046041 0.032745 -0.021430 0.025646 -0.012007 0.054263 -0.056848 0.021580 0.035268 24.604199 32.208623 -0.396569 0.876092 19.053519 -3.642212 22.550456 0.073594 5 Cd 11.897595 0.082959 10.538201 1.043118 145.473858 0.34239775E+04 0.12350286E+06 22.729750 19.572021 0.588027 1.925469 0.998077 75.409583 201.501767 0.404751 0.419538 -1.159824 0.002876 0.004628 -0.024603 0.025200 0.017878 0.024853 -0.032403 -0.080237 0.107107 -0.071423 0.008753 0.062670 26.959807 38.805771 -0.844641 -0.732494 21.035046 0.575640 21.038605 0.031692 6 Cd 8.469498 0.714329 11.582192 1.038894 141.809353 0.38136955E+04 0.14070217E+06 21.843513 20.230168 0.578121 1.924648 0.997378 75.309918 200.640469 0.412541 0.402424 -1.177088 -0.034769 0.042422 0.006905 0.055283 -0.005521 0.049304 0.003378 -0.068938 -0.042225 -0.070870 0.028910 0.041960 24.477764 32.401558 2.752120 -0.775635 22.289929 -0.751822 18.741804 0.074774 7 H 11.565775 0.341667 6.097634 0.140802 1.136587 0.85430909E+01 0.84665104E+02 1.755480 1.674287 -1.220725 2.319723 0.996007 3.387281 9.312945 0.502274 1.230484 -0.720931 -0.020076 0.017362 0.020314 0.033423 -0.006807 -0.002113 0.003642 -0.002299 -0.011255 -0.005721 -0.004309 0.010030 1.787832 1.852183 -0.273333 -0.300705 1.485632 0.180121 2.025682 0.000523 8 H 13.733415 2.487548 10.907135 0.085879 1.122952 0.85941861E+01 0.86446570E+02 1.828382 1.742368 -1.056127 2.363752 0.994944 3.805160 11.010351 0.459681 1.324666 -0.698361 -0.039218 0.030956 -0.003536 0.050088 -0.002217 0.001904 -0.000293 -0.015106 -0.007200 -0.007359 -0.001740 0.009099 1.882814 2.324035 -0.493943 0.133215 1.866348 -0.072141 1.458059 0.002017 9 H 6.675914 5.415604 1.163932 0.146479 1.040976 0.78297147E+01 0.75400226E+02 1.617162 1.574422 -1.125053 2.367198 0.997704 3.163964 8.384004 0.535737 1.187210 -0.732447 -0.017463 -0.017005 0.023330 0.033740 0.001903 -0.007074 -0.003180 0.001805 0.026904 -0.006974 -0.005917 0.012891 1.618709 1.564398 0.134904 -0.282743 1.678435 -0.099475 1.613293 0.000318 10 H 10.950953 3.225514 1.215978 0.169418 0.940825 0.70403740E+01 0.66304640E+02 1.552049 1.525741 -0.701269 2.575558 0.999900 3.003746 7.982085 0.524518 1.239930 -0.721439 -0.014616 0.006820 0.022391 0.027595 -0.002195 0.000023 0.003441 0.004171 0.027624 -0.008218 -0.001718 0.009936 1.555642 1.603167 -0.014997 -0.304383 1.387685 0.007833 1.676075 0.000840 11 H 11.799919 4.108307 0.231840 0.175695 0.900538 0.64018940E+01 0.59577299E+02 1.571591 1.502375 -0.849343 2.512668 0.999407 3.115015 8.553315 0.497799 1.322146 -0.701590 0.007860 0.026186 -0.002590 0.027463 0.002596 0.002347 0.000069 -0.006138 -0.012771 -0.005602 -0.000623 0.006225 1.617523 1.404458 0.222597 -0.015545 2.165301 -0.088008 1.282810 0.000573 12 H 4.512804 0.299718 3.346306 0.091106 1.227761 0.95103486E+01 0.97138767E+02 1.881310 1.789029 -0.906649 2.438990 0.997269 3.623376 10.225301 0.475161 1.262029 -0.713976 -0.039836 0.021051 0.028553 0.053342 -0.005262 -0.001870 0.007336 -0.003191 0.014976 -0.008843 -0.002476 0.011320 1.938000 2.364803 -0.055206 -0.516790 1.507061 0.053340 1.942136 0.002248 13 H 6.534657 1.313904 3.748477 0.179502 0.948525 0.69341790E+01 0.64929642E+02 1.549062 1.504855 -0.789944 2.541379 0.999744 2.951304 7.770345 0.534113 1.224687 -0.725091 0.008182 0.004810 0.029526 0.031014 0.001448 0.001650 0.004731 0.005239 0.018771 -0.007490 -0.000875 0.008365 1.565169 1.394572 0.040888 0.168094 1.309938 0.058535 1.990997 0.000684 14 H 5.845735 2.023537 2.537231 0.172512 0.967857 0.72549950E+01 0.68952224E+02 1.584486 1.549511 -0.818613 2.517801 0.999220 3.094986 8.305933 0.519292 1.241033 -0.720113 -0.015379 0.023774 -0.001666 0.028364 -0.004152 -0.000275 0.002848 -0.001707 -0.028981 -0.010188 0.000816 0.009372 1.597601 1.500686 -0.230293 0.089754 1.851729 -0.234730 1.440389 0.000847 15 H 6.886844 9.627570 5.730947 0.140800 1.136595 0.85431500E+01 0.84665770E+02 1.755483 1.674289 -1.220721 2.319723 0.996007 3.387279 9.312920 0.502276 1.230478 -0.720932 0.020076 -0.017362 -0.020314 0.033423 -0.006807 -0.002113 0.003641 -0.002297 -0.011255 -0.005720 -0.004309 0.010029 1.787835 1.852189 -0.273337 -0.300710 1.485634 0.180124 2.025683 0.000522 16 H 4.719204 7.481689 0.921446 0.085882 1.122955 0.85942239E+01 0.86447094E+02 1.828389 1.742374 -1.056149 2.363742 0.994944 3.805178 11.010433 0.459679 1.324669 -0.698360 0.039218 -0.030955 0.003536 0.050087 -0.002218 0.001904 -0.000292 -0.015105 -0.007199 -0.007359 -0.001740 0.009099 1.882821 2.324044 -0.493946 0.133215 1.866354 -0.072141 1.458064 0.002019 17 H 11.776705 4.553633 10.664649 0.146474 1.041020 0.78301115E+01 0.75404905E+02 1.617198 1.574453 -1.125093 2.367173 0.997704 3.164018 8.384159 0.535737 1.187197 -0.732450 0.017464 0.017005 -0.023329 0.033740 0.001903 -0.007075 -0.003180 0.001805 0.026903 -0.006975 -0.005916 0.012892 1.618744 1.564433 0.134913 -0.282760 1.678467 -0.099483 1.613333 0.000317 18 H 7.501666 6.743723 10.612603 0.169419 0.940822 0.70403422E+01 0.66304269E+02 1.552046 1.525738 -0.701266 2.575560 0.999900 3.003741 7.982069 0.524519 1.239931 -0.721439 0.014616 -0.006820 -0.022391 0.027595 -0.002195 0.000023 0.003441 0.004171 0.027624 -0.008218 -0.001718 0.009936 1.555639 1.603164 -0.014996 -0.304382 1.387682 0.007833 1.676071 0.000840 19 H 6.652700 5.860930 11.596741 0.175696 0.900543 0.64019487E+01 0.59577968E+02 1.571601 1.502383 -0.849353 2.512663 0.999407 3.115031 8.553386 0.497797 1.322150 -0.701589 -0.007861 -0.026186 0.002590 0.027463 0.002596 0.002346 0.000069 -0.006138 -0.012773 -0.005602 -0.000623 0.006225 1.617533 1.404466 0.222599 -0.015545 2.165316 -0.088008 1.282817 0.000573 20 H 13.939815 9.669519 8.482275 0.091110 1.227801 0.95107477E+01 0.97144012E+02 1.881360 1.789073 -0.906743 2.438947 0.997268 3.623450 10.225623 0.475151 1.262039 -0.713974 0.039837 -0.021051 -0.028550 0.053340 -0.005262 -0.001872 0.007337 -0.003194 0.014967 -0.008842 -0.002479 0.011321 1.938053 2.364874 -0.055208 -0.516811 1.507096 0.053342 1.942189 0.002249 21 H 11.917962 8.655333 8.080104 0.179503 0.948547 0.69343867E+01 0.64932141E+02 1.549091 1.504882 -0.789960 2.541371 0.999744 2.951343 7.770507 0.534105 1.224695 -0.725090 -0.008182 -0.004811 -0.029526 0.031014 0.001446 0.001651 0.004732 0.005239 0.018770 -0.007490 -0.000876 0.008366 1.565198 1.394597 0.040890 0.168099 1.309960 0.058537 1.991038 0.000686 22 H 12.606884 7.945700 9.291350 0.172512 0.967854 0.72549711E+01 0.68951962E+02 1.584486 1.549510 -0.818607 2.517804 0.999220 3.094984 8.305934 0.519291 1.241036 -0.720112 0.015379 -0.023774 0.001667 0.028364 -0.004152 -0.000275 0.002848 -0.001707 -0.028982 -0.010189 0.000816 0.009372 1.597601 1.500685 -0.230292 0.089755 1.851727 -0.234731 1.440390 0.000847 23 C 12.209129 -0.110319 5.600833 -0.170397 36.868754 0.40237686E+03 0.92618025E+04 9.620336 6.642695 0.148962 2.029576 0.999649 28.739340 81.268738 0.647078 0.411232 -1.069479 -0.003663 0.003664 0.000056 0.005182 0.034024 -0.008174 0.001593 -0.052835 -0.157035 -0.054121 -0.015166 0.069287 12.718730 9.130910 -1.896662 4.038653 5.735161 -1.228655 23.290120 0.020456 24 C 1.884255 2.340213 0.680143 0.689281 20.220268 0.23334175E+03 0.47575611E+04 6.937215 5.499950 -0.071811 2.050527 0.999301 21.248782 59.380433 0.617956 0.486134 -1.010451 0.021753 -0.018082 0.022251 0.035989 0.006009 0.026294 0.055832 -0.036510 0.236834 -0.063488 -0.044605 0.108092 7.860190 10.786696 -0.311593 -0.365633 7.936411 -1.908061 4.857462 -0.000072 25 C 14.482275 1.881342 11.084563 0.122862 23.355126 0.35970406E+03 0.81252014E+04 7.286477 6.435624 -0.235057 1.953703 0.999108 26.374889 76.139584 0.627986 0.431785 -1.046837 -0.018688 -0.081135 0.099856 0.130013 0.021585 0.025457 0.012666 -0.062133 -0.046480 -0.046055 -0.005762 0.051816 7.806498 9.010891 0.883328 0.062908 7.537483 0.024745 6.871122 0.026129 26 C 9.841001 9.544009 3.274151 0.541720 21.455326 0.27166112E+03 0.57366720E+04 7.160270 5.941707 -0.167709 2.014551 0.998421 22.439045 63.210851 0.595179 0.487334 -1.012782 0.038432 -0.055613 0.007190 0.067982 0.074587 -0.009947 -0.005957 0.077904 -0.230758 -0.077591 -0.045686 0.123277 7.777445 5.449428 -1.694268 0.440080 6.894007 -0.477382 10.988902 0.007055 27 C 7.733939 7.146803 0.572503 0.665477 21.601916 0.22490115E+03 0.45293844E+04 7.210274 5.341873 -0.002468 2.076367 0.999638 21.027559 57.814274 0.639193 0.475802 -1.019042 0.023997 0.031381 0.011940 0.041270 -0.029058 0.067780 -0.028531 0.064440 0.121120 -0.063703 -0.042106 0.105808 8.844805 7.321478 1.750579 -1.762471 13.523868 1.633108 5.689070 0.003177 28 C 7.216689 5.741123 0.480240 -0.180012 34.626560 0.38619906E+03 0.87794815E+04 9.175916 6.470956 0.274185 2.071733 0.999753 28.267277 78.872763 0.662661 0.406590 -1.074866 -0.003551 -0.003088 0.009733 0.010811 -0.032027 0.035137 -0.023611 0.075318 0.015196 -0.054327 -0.018021 0.072348 11.984609 6.457225 1.851782 -0.862968 21.925017 4.446771 7.571585 0.009919 29 C 12.050185 -0.156914 4.115163 0.651846 23.246479 0.23378005E+03 0.47418629E+04 7.522467 5.415322 -0.028272 2.063562 0.999453 21.136087 57.835226 0.641937 0.470406 -1.024567 -0.004633 -0.009354 -0.037924 0.039334 0.060496 -0.012807 -0.009698 -0.061177 -0.162446 -0.057628 -0.038727 0.096355 9.431599 8.146269 -1.972784 1.513966 4.985847 -0.211787 15.162681 0.005811 30 C 7.533647 1.012022 1.994299 0.687738 19.793575 0.24190907E+03 0.50059372E+04 7.006637 5.708925 -0.275976 1.982804 0.999346 21.899141 62.836137 0.585848 0.505228 -0.994961 0.020497 -0.017085 -0.012433 0.029438 -0.023720 0.008915 -0.054174 -0.113453 -0.030009 -0.056650 -0.038480 0.095131 7.823023 11.413482 0.969303 -0.681177 4.953901 1.288338 7.101686 -0.000277 31 C 11.513746 3.202519 0.427012 -0.402922 28.581698 0.46782348E+03 0.11206530E+05 8.094391 7.136423 -0.030985 1.973108 0.997928 30.855277 89.658102 0.626335 0.408235 -1.069060 -0.040872 -0.008583 -0.034938 0.054451 0.009082 0.032662 0.028160 -0.000942 0.038395 -0.035863 -0.015245 0.051108 8.737438 9.839325 -0.668714 1.249140 9.401654 0.360522 6.971336 0.011383 32 C 5.256751 0.083125 2.745414 0.118864 23.901137 0.35622469E+03 0.79917157E+04 7.290207 6.318298 -0.135409 1.985139 0.999023 25.986435 73.691410 0.649655 0.420250 -1.058611 -0.000404 0.063502 -0.113714 0.130244 0.021955 0.013244 0.031796 0.002035 0.073005 -0.038663 -0.012173 0.050835 7.922646 9.346199 0.674851 0.680380 6.743066 -0.463630 7.678673 0.031797 33 C 6.275606 1.201106 2.821117 -0.399333 29.192191 0.47438826E+03 0.11409882E+05 8.259954 7.224217 -0.244710 1.911067 0.997720 31.054407 90.586417 0.617277 0.412552 -1.065650 -0.044570 -0.040287 -0.002191 0.060120 0.014341 0.005117 0.038706 0.008864 -0.060137 -0.048301 0.006793 0.041508 8.973220 11.393999 1.483621 -1.158222 7.686618 -0.098415 7.839041 0.016570 34 C 4.579137 1.898874 9.868585 0.533643 21.207240 0.28012777E+03 0.59708181E+04 7.131396 6.048625 -0.196818 1.998691 0.998821 22.846274 65.006100 0.586732 0.489766 -1.009863 0.042684 -0.016059 -0.049958 0.067644 0.017282 0.071146 0.028490 0.123383 0.044394 -0.078093 -0.035574 0.113667 7.544989 6.183279 -0.183318 -2.223936 9.344951 -0.799442 7.106737 0.007022 35 C 6.243490 10.079556 6.227748 -0.170363 36.867430 0.40236121E+03 0.92613417E+04 9.620060 6.642529 0.149018 2.029600 0.999649 28.738818 81.266523 0.647092 0.411227 -1.069483 0.003663 -0.003662 -0.000057 0.005180 0.034023 -0.008174 0.001592 -0.052830 -0.157029 -0.054119 -0.015165 0.069283 12.718323 9.130679 -1.896625 4.038491 5.735019 -1.228599 23.289272 0.020455 36 C 16.568364 7.629024 11.148438 0.689282 20.220243 0.23334148E+03 0.47575538E+04 6.937209 5.499946 -0.071807 2.050529 0.999301 21.248762 59.380352 0.617957 0.486134 -1.010451 -0.021753 0.018082 -0.022251 0.035989 0.006009 0.026294 0.055832 -0.036511 0.236836 -0.063488 -0.044605 0.108093 7.860181 10.786682 -0.311597 -0.365627 7.936404 -1.908061 4.857458 -0.000072 37 C 3.970344 8.087895 0.744018 0.122859 23.355286 0.35970702E+03 0.81252844E+04 7.286499 6.435641 -0.235063 1.953699 0.999108 26.375031 76.140055 0.627987 0.431783 -1.046838 0.018693 0.081137 -0.099862 0.130019 0.021585 0.025461 0.012667 -0.062129 -0.046483 -0.046057 -0.005760 0.051817 7.806523 9.010921 0.883331 0.062904 7.537504 0.024745 6.871144 0.026128 38 C 8.611618 0.425228 8.554430 0.541729 21.456263 0.27167553E+03 0.57370538E+04 7.160449 5.941850 -0.167683 2.014543 0.998421 22.439776 63.213389 0.595174 0.487331 -1.012783 -0.038439 0.055626 -0.007212 0.067998 0.074629 -0.009954 -0.005957 0.077942 -0.230801 -0.077606 -0.045725 0.123330 7.777640 5.449566 -1.694323 0.440096 6.894182 -0.477407 10.989170 0.007062 39 C 10.718680 2.822434 11.256078 0.665469 21.602170 0.22490455E+03 0.45294687E+04 7.210323 5.341909 -0.002465 2.076365 0.999638 21.027713 57.814747 0.639192 0.475802 -1.019043 -0.023998 -0.031384 -0.011939 0.041272 -0.029058 0.067781 -0.028530 0.064441 0.121123 -0.063703 -0.042106 0.105809 8.844871 7.321525 1.750592 -1.762481 13.523985 1.633127 5.689103 0.003176 40 C 11.235930 4.228114 11.348341 -0.179926 34.623942 0.38616683E+03 0.87785478E+04 9.175363 6.470611 0.274292 2.071781 0.999753 28.266198 78.868322 0.662692 0.406581 -1.074874 0.003551 0.003090 -0.009729 0.010808 -0.032025 0.035133 -0.023609 0.075313 0.015190 -0.054323 -0.018019 0.072342 11.983804 6.456880 1.851660 -0.862968 21.923336 4.446402 7.571196 0.009918 41 C 6.402434 10.126151 7.713418 0.651843 23.246549 0.23378107E+03 0.47418880E+04 7.522479 5.415334 -0.028277 2.063559 0.999453 21.136119 57.835308 0.641936 0.470405 -1.024567 0.004633 0.009354 0.037925 0.039335 0.060495 -0.012807 -0.009698 -0.061176 -0.162444 -0.057627 -0.038727 0.096354 9.431615 8.146291 -1.972789 1.513977 4.985853 -0.211792 15.162700 0.005808 42 C 10.918972 8.957215 9.834282 0.687739 19.793545 0.24190865E+03 0.50059257E+04 7.006629 5.708918 -0.275959 1.982810 0.999346 21.899113 62.836017 0.585849 0.505228 -0.994961 -0.020497 0.017085 0.012433 0.029438 -0.023720 0.008915 -0.054175 -0.113455 -0.030009 -0.056651 -0.038481 0.095132 7.823015 11.413472 0.969304 -0.681191 4.953893 1.288333 7.101680 -0.000277 43 C 6.938873 6.766718 11.401569 -0.402921 28.581756 0.46782476E+03 0.11206571E+05 8.094409 7.136438 -0.030999 1.973103 0.997928 30.855333 89.658388 0.626333 0.408236 -1.069059 0.040872 0.008584 0.034939 0.054451 0.009082 0.032661 0.028162 -0.000940 0.038394 -0.035863 -0.015246 0.051109 8.737459 9.839344 -0.668713 1.249149 9.401680 0.360522 6.971351 0.011383 44 C 13.195868 9.886112 9.083167 0.118853 23.901625 0.35623322E+03 0.79919535E+04 7.290265 6.318337 -0.135444 1.985122 0.999023 25.986879 73.692834 0.649658 0.420245 -1.058614 0.000412 -0.063520 0.113726 0.130263 0.021963 0.013243 0.031799 0.002055 0.072990 -0.038673 -0.012163 0.050836 7.922715 9.346293 0.674851 0.680378 6.743117 -0.463633 7.678734 0.031798 45 C 12.177013 8.768131 9.007464 -0.399329 29.192270 0.47438965E+03 0.11409932E+05 8.259983 7.224237 -0.244740 1.911057 0.997720 31.054507 90.586958 0.617274 0.412553 -1.065649 0.044570 0.040289 0.002192 0.060121 0.014338 0.005120 0.038707 0.008863 -0.060151 -0.048303 0.006794 0.041509 8.973257 11.394049 1.483645 -1.158228 7.686644 -0.098417 7.839077 0.016571 46 C 13.873482 8.070363 1.959996 0.533650 21.207484 0.28013159E+03 0.59709208E+04 7.131442 6.048662 -0.196816 1.998686 0.998821 22.846484 65.006844 0.586731 0.489765 -1.009863 -0.042687 0.016054 0.049965 0.067649 0.017286 0.071160 0.028490 0.123391 0.044397 -0.078097 -0.035587 0.113684 7.545038 6.183319 -0.183318 -2.223955 9.345008 -0.799449 7.106787 0.007020 47 O 1.703671 1.222824 1.242001 -0.600054 38.999219 0.64262500E+03 0.16201283E+05 9.169329 7.919967 -0.148167 1.986909 0.995697 29.027789 78.905642 0.663734 0.366033 -1.130097 0.017468 0.026733 0.014845 0.035216 0.022251 0.017732 0.012281 -0.080765 0.105749 -0.065761 0.016156 0.049604 10.096986 9.072689 0.768886 -0.578895 13.181732 -3.948307 8.036536 0.022685 48 O 7.525780 0.360928 0.908435 -0.648685 43.749906 0.82411811E+03 0.22146868E+05 9.973676 9.045837 -0.375610 1.893223 0.994715 30.916783 87.240063 0.612130 0.372340 -1.123409 -0.000397 -0.006745 0.028898 0.029677 -0.007005 0.002370 0.009034 -0.097032 0.134433 -0.071503 0.023039 0.048464 10.678392 11.051938 1.048136 0.283231 8.166872 2.177214 12.816367 0.017110 49 O 10.292725 8.709367 2.436688 -0.466873 27.564936 0.47398565E+03 0.11076658E+05 7.247142 6.811123 0.364150 2.188555 0.995574 26.636298 69.762188 0.714100 0.367032 -1.129068 0.015548 0.002579 0.034420 0.037856 0.019229 -0.034015 0.063683 0.007402 0.092568 -0.080834 0.002873 0.077961 7.408169 6.508893 -1.255683 -1.195548 7.045734 1.940907 8.669881 0.137866 50 O 7.131869 7.789981 1.432441 -0.538472 30.265400 0.44954913E+03 0.10340410E+05 7.661298 6.521224 0.519940 2.235510 0.996709 26.587546 68.497132 0.750643 0.354742 -1.141705 0.022149 -0.016350 0.014021 0.030895 -0.058735 0.024549 0.021885 0.016666 0.065393 -0.080624 0.031260 0.049365 8.606416 7.637571 -2.620994 -1.903195 11.044993 3.302180 7.136683 0.035018 51 O 10.050248 9.389528 4.466472 -0.288458 21.482853 0.28415727E+03 0.58081009E+04 5.990448 5.096519 1.092874 2.464711 0.999775 23.177146 55.664097 0.874200 0.342783 -1.155467 0.013518 -0.016262 -0.050364 0.054624 -0.032467 -0.014894 0.019119 -0.025505 -0.016861 -0.032201 -0.016304 0.048505 6.598067 4.420986 -0.198101 0.708841 4.062727 -0.950034 11.310488 0.379009 52 O 5.988983 9.937539 3.446849 -0.575143 34.363509 0.51277960E+03 0.12151005E+05 8.323036 6.952097 0.638567 2.265603 0.996541 27.244191 70.511765 0.731295 0.353453 -1.146348 -0.013169 -0.002827 0.019347 0.023574 -0.002043 -0.060785 0.029590 -0.018211 -0.062081 -0.076436 0.013788 0.062649 9.494348 9.080197 -1.738382 -3.753261 5.944582 2.097387 13.458265 0.024096 53 O 11.081928 0.464223 3.690517 -0.467700 28.936927 0.40276586E+03 0.89976923E+04 7.422490 6.143766 0.583608 2.267822 0.998504 25.537445 64.472945 0.780153 0.351437 -1.146360 0.002603 -0.005902 0.010339 0.012186 0.018008 0.027884 -0.025274 -0.000089 -0.071908 -0.053667 0.023461 0.030206 8.471572 9.804374 -2.127322 4.030232 5.480788 -1.621690 10.129555 0.095756 54 O 3.023986 2.738449 0.299263 -0.516230 31.164518 0.45046352E+03 0.10330825E+05 7.763930 6.479944 0.660288 2.291035 0.997241 26.111549 66.414898 0.764041 0.349554 -1.149898 -0.000313 -0.001901 0.003819 0.004278 0.022845 -0.032234 0.031920 0.098840 0.084695 -0.082307 0.017936 0.064371 8.780286 14.637252 1.304333 -1.941384 6.581006 -0.345919 5.122599 0.038813 55 O 4.836048 2.976851 9.318556 -0.296218 20.096100 0.28222332E+03 0.57632828E+04 5.693414 5.068674 0.919478 2.398601 0.999593 23.465211 56.475655 0.878622 0.341371 -1.155747 0.015491 -0.060579 0.004511 0.062691 -0.023733 -0.038599 0.015689 -0.012435 -0.032795 -0.045093 -0.007495 0.052588 5.957776 4.246869 0.891984 -0.549972 8.468163 -2.091646 5.158297 0.386087 56 O 13.951245 0.588101 11.328232 -0.588920 45.311095 0.85569682E+03 0.23142923E+05 10.162578 9.093259 -0.340148 1.900176 0.996837 30.687172 86.019391 0.624967 0.362369 -1.134468 0.046013 0.127784 -0.012225 0.136365 0.058613 -0.014606 -0.014017 -0.124220 -0.133380 -0.066653 -0.043182 0.109835 11.271144 12.630106 3.805845 -0.141337 13.342399 -1.390534 7.840927 0.136934 57 O 4.740908 -0.075406 1.430075 -0.581404 46.335600 0.83271048E+03 0.22347230E+05 10.284518 8.931013 -0.341903 1.902487 0.997062 30.363389 84.519942 0.635386 0.359202 -1.138040 0.046445 0.027946 0.126839 0.137936 0.006744 0.059290 0.020444 0.012150 0.229900 -0.058662 -0.047083 0.105745 11.631359 13.876931 0.839368 4.074946 7.402117 0.007977 13.615028 0.139814 58 O 5.106216 0.815601 9.472328 -0.473739 29.550953 0.51818452E+03 0.12371276E+05 7.610995 7.143905 0.226062 2.142857 0.994285 26.877284 70.939835 0.694637 0.369333 -1.128326 0.016585 0.029888 -0.015590 0.037569 -0.028333 0.030849 0.031696 -0.069812 -0.161662 -0.081266 0.005960 0.075306 7.788402 7.539531 -1.719098 -0.864690 9.796777 1.122227 6.028896 0.110159 59 O 12.369458 6.818344 11.648787 -0.568489 34.199027 0.52276068E+03 0.12458339E+05 8.307803 7.039510 0.431610 2.198386 0.996073 27.251582 70.936103 0.722996 0.355478 -1.143704 -0.010421 -0.011552 0.014699 0.021404 0.034028 0.016823 -0.048853 0.089167 0.011192 -0.087282 0.033059 0.054224 9.399234 11.033055 4.388305 -2.102901 10.865886 -1.448385 6.298760 0.012693 60 O 8.592474 1.508709 2.447333 -0.491447 26.781452 0.39047021E+03 0.86528998E+04 6.999059 5.999295 0.839734 2.355776 0.998099 25.599506 64.302343 0.799629 0.345656 -1.151491 -0.000993 -0.011060 0.013351 0.017365 -0.002696 0.033835 -0.034364 0.030750 -0.131454 -0.069361 0.014651 0.054710 7.752611 12.213355 1.363662 1.554395 5.435624 0.716661 5.608855 0.053258 61 O 16.748948 8.746413 10.586580 -0.600054 38.999190 0.64262459E+03 0.16201269E+05 9.169324 7.919964 -0.148168 1.986909 0.995697 29.027780 78.905605 0.663734 0.366033 -1.130097 -0.017468 -0.026733 -0.014845 0.035216 0.022251 0.017733 0.012281 -0.080766 0.105752 -0.065762 0.016156 0.049605 10.096979 9.072685 0.768875 -0.578886 13.181721 -3.948305 8.036531 0.022685 62 O 10.926839 9.608309 10.920146 -0.648685 43.749921 0.82411873E+03 0.22146885E+05 9.973670 9.045834 -0.375606 1.893224 0.994715 30.916794 87.240044 0.612131 0.372339 -1.123410 0.000398 0.006746 -0.028898 0.029677 -0.007007 0.002372 0.009034 -0.097036 0.134440 -0.071506 0.023040 0.048466 10.678386 11.051932 1.048134 0.283208 8.166865 2.177207 12.816361 0.017110 63 O 8.159894 1.259870 9.391893 -0.466874 27.565267 0.47399204E+03 0.11076836E+05 7.247143 6.811121 0.364131 2.188547 0.995574 26.636692 69.763138 0.714108 0.367026 -1.129073 -0.015551 -0.002571 -0.034413 0.037851 0.019254 -0.034036 0.063691 0.007421 0.092416 -0.080866 0.002926 0.077940 7.408169 6.508894 -1.255690 -1.195554 7.045742 1.940914 8.669871 0.137865 64 O 11.320750 2.179256 10.396140 -0.538474 30.265443 0.44955096E+03 0.10340464E+05 7.661300 6.521238 0.519935 2.235506 0.996709 26.587622 68.497395 0.750642 0.354742 -1.141705 -0.022149 0.016349 -0.014021 0.030895 -0.058735 0.024550 0.021886 0.016673 0.065399 -0.080626 0.031261 0.049365 8.606405 7.637582 -2.620990 -1.903194 11.044954 3.302161 7.136679 0.035017 65 O 8.402371 0.579709 7.362109 -0.288475 21.483962 0.28417612E+03 0.58085555E+04 5.990412 5.096489 1.092955 2.464714 0.999775 23.179005 55.668045 0.874258 0.342757 -1.155495 -0.013526 0.016274 0.050355 0.054621 -0.032303 -0.014851 0.019048 -0.025348 -0.016574 -0.032068 -0.016201 0.048270 6.598023 4.420960 -0.198101 0.708839 4.062707 -0.950032 11.310401 0.379048 66 O 12.463636 0.031698 8.381732 -0.575143 34.363430 0.51277831E+03 0.12150967E+05 8.323023 6.952089 0.638572 2.265605 0.996541 27.244155 70.511641 0.731295 0.353453 -1.146348 0.013169 0.002828 -0.019347 0.023574 -0.002044 -0.060785 0.029590 -0.018210 -0.062083 -0.076436 0.013787 0.062649 9.494329 9.080194 -1.738378 -3.753243 5.944571 2.097373 13.458223 0.024096 67 O 7.370691 9.505014 8.138064 -0.467701 28.936861 0.40276508E+03 0.89976713E+04 7.422480 6.143763 0.583594 2.267818 0.998504 25.537428 64.472908 0.780152 0.351438 -1.146359 -0.002604 0.005902 -0.010339 0.012186 0.018007 0.027882 -0.025273 -0.000088 -0.071901 -0.053664 0.023460 0.030204 8.471554 9.804365 -2.127319 4.030214 5.480781 -1.621683 10.129514 0.095756 68 O 15.428633 7.230788 11.529318 -0.516230 31.164379 0.45046136E+03 0.10330761E+05 7.763899 6.479923 0.660301 2.291039 0.997241 26.111521 66.414737 0.764043 0.349553 -1.149899 0.000313 0.001901 -0.003819 0.004277 0.022846 -0.032234 0.031922 0.098843 0.084700 -0.082310 0.017938 0.064372 8.780248 14.637187 1.304324 -1.941368 6.580977 -0.345918 5.122579 0.038813 69 O 13.616571 6.992386 2.510025 -0.296233 20.096597 0.28223206E+03 0.57634968E+04 5.693424 5.068682 0.919528 2.398607 0.999594 23.465975 56.477376 0.878641 0.341362 -1.155757 -0.015495 0.060577 -0.004506 0.062689 -0.023690 -0.038544 0.015650 -0.012455 -0.032805 -0.045044 -0.007454 0.052497 5.957787 4.246874 0.891987 -0.549974 8.468179 -2.091653 5.158307 0.386079 70 O 4.501374 9.381136 0.500349 -0.588920 45.311276 0.85570052E+03 0.23143038E+05 10.162581 9.093259 -0.340144 1.900176 0.996837 30.687250 86.019521 0.624970 0.362367 -1.134470 -0.046015 -0.127786 0.012225 0.136367 0.058614 -0.014598 -0.014019 -0.124227 -0.133399 -0.066648 -0.043192 0.109841 11.271148 12.630104 3.805852 -0.141345 13.342410 -1.390540 7.840928 0.136932 71 O 9.827812 -0.690364 10.398506 -0.581404 46.336070 0.83271937E+03 0.22347508E+05 10.284531 8.931016 -0.341879 1.902492 0.997062 30.363582 84.520295 0.635391 0.359198 -1.138044 -0.046449 -0.027946 -0.126846 0.137943 0.006757 0.059286 0.020453 0.012179 0.229948 -0.058650 -0.047111 0.105760 11.631378 13.876933 0.839362 4.074970 7.402118 0.007975 13.615082 0.139815 72 O 13.346403 9.153636 2.356253 -0.473740 29.551156 0.51818881E+03 0.12371405E+05 7.611025 7.143930 0.226032 2.142846 0.994284 26.877401 70.940226 0.694636 0.369333 -1.128327 -0.016586 -0.029887 0.015592 0.037570 -0.028336 0.030855 0.031701 -0.069791 -0.161641 -0.081268 0.005971 0.075297 7.788432 7.539557 -1.719105 -0.864694 9.796818 1.122233 6.028921 0.110154 73 O 6.083161 3.150893 0.179794 -0.568488 34.199093 0.52276186E+03 0.12458374E+05 8.307811 7.039516 0.431607 2.198385 0.996073 27.251619 70.936224 0.722996 0.355478 -1.143704 0.010421 0.011552 -0.014700 0.021404 0.034028 0.016822 -0.048854 0.089171 0.011195 -0.087285 0.033060 0.054224 9.399243 11.033063 4.388296 -2.102900 10.865896 -1.448372 6.298769 0.012693 74 O 9.860145 8.460528 9.381248 -0.491447 26.781368 0.39046879E+03 0.86528590E+04 6.999039 5.999279 0.839743 2.355779 0.998099 25.599490 64.302232 0.799631 0.345655 -1.151492 0.000993 0.011060 -0.013351 0.017365 -0.002696 0.033835 -0.034365 0.030749 -0.131460 -0.069362 0.014652 0.054711 7.752588 12.213323 1.363662 1.554381 5.435607 0.716656 5.608833 0.053259 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.832777 The total net atomic charge of the unit cell is -0.000001 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= 80214 The rms potential error without charges in kcal/mol is= 4.47645 The rms potential error with partial charges in kcal/mol is= 0.62369 The RRMSE value at monopole order= 0.13933 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61225 The RRMSE value at monopole order with cloud penetration is= 0.13677 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47196 The RRMSE value at dipole order= 0.10543 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45874 The RRMSE value at dipole order with cloud penetration= 0.10248 ****************************************************** 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.