134 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.473000 0.000000 0.000000 }, { 7.907537 15.125723 0.000000 }, { 7.916492 0.157217 15.476043 }] Sm 22.522874 12.209538 0.660518 1.806287 Sm 5.844953 0.472191 10.493686 1.782700 Sm 18.151443 4.859210 8.583323 1.832604 Sm 13.842531 7.410647 12.412870 1.692996 Sm 9.774155 3.073402 14.815525 1.806267 Sm 26.452076 14.810749 4.982357 1.782701 Sm 14.145586 10.423730 6.892720 1.832597 Sm 18.454498 7.872293 3.063173 1.692981 H 13.941726 5.744723 13.993438 0.427576 H 15.049674 6.275477 13.382134 0.351778 H 8.990999 5.359244 10.888944 0.124853 H 10.947064 10.933493 2.592237 0.126919 H 14.825298 0.694496 7.615761 0.116958 H 11.280052 8.877050 1.465581 0.107010 H 9.563440 8.136174 0.004643 0.126568 H 13.273776 3.227065 10.347282 0.127458 H 13.150632 1.207948 9.172651 0.103757 H 10.650459 7.692686 8.015043 0.124262 H 17.727086 1.538844 14.646527 0.108929 H 17.716774 2.568134 12.486071 0.134184 H 27.309591 14.974590 15.050452 0.113755 H 8.807909 6.366804 8.822892 0.104917 H 18.355303 9.538217 1.482605 0.427576 H 17.247355 9.007463 2.093909 0.351778 H 23.306030 9.923696 4.587099 0.124854 H 21.349965 4.349447 12.883806 0.126918 H 17.471731 14.588444 7.860282 0.116959 H 21.016977 6.405890 14.010462 0.107010 H 14.817097 6.989549 -0.004643 0.126567 H 19.023253 12.055875 5.128761 0.127460 H 19.146397 14.074992 6.303392 0.103756 H 21.646570 7.590254 7.461000 0.124259 H 14.569943 13.744096 0.829516 0.108930 H 14.580255 12.714806 2.989972 0.134183 H 4.987438 0.308350 0.425591 0.113754 H 23.489120 8.916136 6.653151 0.104916 C 19.509211 2.328813 10.517519 0.592364 C 18.373334 1.312714 13.976414 -0.106107 C 18.380022 1.939577 12.701188 -0.135771 C 19.378105 0.330497 14.219388 -0.150809 C 19.356984 1.623611 11.823697 0.098643 C 28.223797 15.207235 13.235112 0.089503 C 17.108433 2.116830 7.071004 0.606468 C 15.110889 9.494921 14.939024 0.608474 C 10.834029 6.133608 11.328463 0.095662 C 11.726907 7.469356 9.705027 0.093817 C 12.985278 8.212306 9.285626 0.625930 C 11.054448 5.487804 12.674879 0.594875 C 8.314012 9.714550 0.377615 0.099397 C 9.128658 11.248077 1.844744 0.112503 C 9.585292 6.496055 9.336697 -0.092761 C 8.792493 12.553096 2.556642 0.601070 C 10.276906 10.594831 2.011886 -0.136414 C 9.691573 5.920006 10.551566 -0.127251 C 14.878889 1.478879 8.148137 -0.134653 C 15.101645 3.767054 9.602885 0.102757 C 10.484213 9.383985 1.338678 -0.093536 C 9.464329 8.945751 0.485948 -0.138597 C 13.969301 2.956516 9.771574 -0.139283 C 13.886526 1.795128 9.053485 -0.082639 C 10.666318 7.300486 8.864677 -0.150931 C 15.328558 5.036305 10.367401 0.602845 C 15.962554 2.348627 8.001114 0.086043 C 29.303505 14.224217 13.399158 0.616206 C 12.787818 12.954127 4.958524 0.592363 C 13.923695 13.970226 1.499629 -0.106108 C 13.917007 13.343363 2.774855 -0.135770 C 12.918924 14.952443 1.256655 -0.150809 C 12.940045 13.659329 3.652346 0.098643 C 4.073232 0.075705 2.240931 0.089504 C 15.188596 13.166110 8.405039 0.606465 C 17.186140 5.788019 0.537019 0.608478 C 21.463000 9.149332 4.147580 0.095664 C 20.570122 7.813584 5.771016 0.093814 C 19.311751 7.070634 6.190417 0.625935 C 21.242581 9.795136 2.801164 0.594866 C 23.983017 5.568390 15.098428 0.099392 C 23.168371 4.034863 13.631299 0.112516 C 22.711737 8.786885 6.139346 -0.092757 C 23.504536 2.729844 12.919401 0.601072 C 22.020123 4.688109 13.464157 -0.136405 C 22.605456 9.362934 4.924477 -0.127252 C 17.418140 13.804061 7.327906 -0.134649 C 17.195384 11.515886 5.873158 0.102763 C 21.812816 5.898955 14.137365 -0.093551 C 22.832700 6.337189 14.990095 -0.138567 C 18.327728 12.326424 5.704469 -0.139280 C 18.410503 13.487812 6.422558 -0.082644 C 21.630711 7.982454 6.611366 -0.150939 C 16.968471 10.246635 5.108642 0.602845 C 16.334475 12.934313 7.474929 0.086046 C 2.993524 1.058723 2.076885 0.616207 N 20.339733 0.694067 12.040361 -0.477210 N 16.063204 3.452867 8.751702 -0.447262 N 8.175668 10.858451 1.012133 -0.441650 N 11.801829 6.928159 10.926086 -0.463224 N 11.957296 14.588873 3.435682 -0.477214 N 16.233825 11.830073 6.724341 -0.447263 N 24.121361 4.424489 14.463910 -0.441674 N 20.495200 8.354781 4.549957 -0.463226 O 14.450256 5.437655 11.162870 -0.622598 O 18.641488 3.173766 10.163117 -0.666599 O 20.554948 2.043504 9.828835 -0.712505 O 29.296903 13.482530 14.389625 -0.705396 O 14.158218 10.326301 14.886406 -0.695628 O 16.440700 5.611876 10.147641 -0.705584 O 10.237406 4.655424 13.075709 -0.655619 O 12.133527 5.814302 13.249040 -0.692609 O 9.633636 13.019361 3.339730 -0.629452 O 17.079084 1.100367 6.325059 -0.706783 O 15.153547 8.455152 14.281292 -0.660449 O 13.766884 14.188029 12.517024 -0.672932 O 13.952645 8.152054 10.054785 -0.647935 O 12.943185 8.828908 8.191470 -0.712318 O 14.787890 5.857346 14.061533 -0.756061 O 24.143066 13.073585 2.274978 -0.703363 O 18.033594 2.964028 7.086480 -0.676123 O 17.846773 9.845285 4.313173 -0.622595 O 13.655541 12.109174 5.312926 -0.666600 O 11.742081 13.239436 5.647208 -0.712506 O 3.000126 1.800410 1.086418 -0.705394 O 18.138811 4.956639 0.589637 -0.695625 O 15.856329 9.671064 5.328402 -0.705581 O 22.059623 10.627516 2.400334 -0.655629 O 20.163502 9.468638 2.227003 -0.692616 O 22.663393 2.263579 12.136313 -0.629452 O 15.217945 14.182573 9.150984 -0.706786 O 17.143482 6.827788 1.194751 -0.660447 O 2.057145 1.094911 2.959019 -0.672932 O 18.344384 7.130886 5.421258 -0.647929 O 19.353844 6.454032 7.284573 -0.712316 O 17.509139 9.425594 1.414510 -0.756061 O 8.153963 2.209355 13.201065 -0.703360 O 14.263435 12.318912 8.389563 -0.676120 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 Sm 22.522874 12.209538 0.660518 1.806287 222.873044 0.53106716E+04 0.21078866E+06 25.504881 20.652862 1.052725 1.989689 0.998418 93.872912 251.323655 0.512349 0.301191 -1.277842 -0.042466 0.011944 -0.021130 0.048913 0.196394 0.116796 0.078700 -0.320573 0.061535 -0.282482 -0.015494 0.297976 31.602538 24.441081 -4.872218 6.479527 36.067783 -13.834894 34.298751 0.091329 2 Sm 5.844953 0.472191 10.493686 1.782700 239.270427 0.59276070E+04 0.24230681E+06 27.062791 22.092613 0.866054 1.927763 0.998122 96.152156 262.931234 0.485259 0.308778 -1.267420 0.077219 0.016922 -0.031081 0.084942 -0.143859 0.185703 -0.098455 -0.200292 0.356476 -0.278756 -0.025590 0.304346 33.271890 25.957188 -7.796451 -7.696146 33.752780 14.339538 40.105702 0.124820 3 Sm 18.151443 4.859210 8.583323 1.832604 210.823971 0.50409053E+04 0.19704361E+06 24.429771 19.977875 1.161491 2.031256 0.997997 91.972570 242.558239 0.527753 0.296908 -1.285335 0.066689 0.019880 0.011236 0.070490 -0.138565 -0.119116 0.104102 -0.173997 0.170622 -0.206647 -0.045651 0.252298 30.035902 24.236884 4.681825 -5.066618 36.389039 -12.447784 29.481783 0.077214 4 Sm 13.842531 7.410647 12.412870 1.692996 237.149632 0.60754115E+04 0.24943381E+06 26.545231 22.093355 1.042626 1.965456 0.998250 97.707004 266.198436 0.495162 0.301286 -1.277520 0.063210 0.035607 -0.015817 0.074253 0.181139 -0.212367 -0.056464 -0.431079 0.196881 -0.389767 0.065085 0.324683 32.239754 24.703903 3.826287 7.659618 29.953339 10.602924 42.062021 0.200931 5 Sm 9.774155 3.073402 14.815525 1.806267 222.884235 0.53109892E+04 0.21080466E+06 25.505842 20.653584 1.052632 1.989655 0.998418 93.874390 251.330586 0.512336 0.301194 -1.277838 0.042461 -0.011937 0.021132 0.048908 0.196406 0.116842 0.078689 -0.320623 0.061498 -0.282525 -0.015483 0.298008 31.603788 24.442044 -4.872478 6.479873 36.069186 -13.835538 34.300135 0.091860 6 Sm 26.452076 14.810749 4.982357 1.782701 239.268610 0.59275593E+04 0.24230432E+06 27.062622 22.092496 0.866066 1.927767 0.998122 96.152052 262.930463 0.485262 0.308777 -1.267421 -0.077223 -0.016926 0.031084 0.084947 -0.143861 0.185695 -0.098465 -0.200302 0.356496 -0.278756 -0.025595 0.304351 33.271645 25.957040 -7.796397 -7.696110 33.752504 14.339359 40.105392 0.124770 7 Sm 14.145586 10.423730 6.892720 1.832597 210.826241 0.50409692E+04 0.19704678E+06 24.429968 19.978022 1.161472 2.031249 0.997997 91.972888 242.559683 0.527750 0.296908 -1.285334 -0.066689 -0.019880 -0.011236 0.070490 -0.138568 -0.119122 0.104101 -0.173992 0.170606 -0.206649 -0.045653 0.252302 30.036163 24.237067 4.681865 -5.066668 36.389377 -12.447908 29.482046 0.077133 8 Sm 18.454498 7.872293 3.063173 1.692981 237.154909 0.60755784E+04 0.24944248E+06 26.545643 22.093679 1.042604 1.965444 0.998251 97.707979 266.202428 0.495158 0.301287 -1.277519 -0.063219 -0.035607 0.015821 0.074262 0.181165 -0.212341 -0.056477 -0.431170 0.196959 -0.389799 0.065087 0.324712 32.240276 24.704327 3.826390 7.659757 29.953838 10.603164 42.062664 0.201088 9 H 13.941726 5.744723 13.993438 0.427576 0.451906 0.26189339E+01 0.20136241E+02 1.114880 1.054959 -1.416621 2.379307 0.998432 2.333621 6.477277 0.499890 1.593594 -0.648158 -0.013041 -0.013657 0.017183 0.025531 0.001824 -0.003159 -0.008685 -0.001605 0.021570 -0.007818 -0.005163 0.012981 1.145647 1.493641 0.126929 0.011747 0.960868 -0.010236 0.982431 -0.000414 10 H 15.049674 6.275477 13.382134 0.351778 0.621947 0.39810009E+01 0.33486810E+02 1.277701 1.219250 -1.554057 2.236500 0.997499 2.783904 7.700103 0.519996 1.400310 -0.679452 0.025514 0.000409 0.006612 0.026360 -0.000560 0.003983 -0.001474 0.021139 -0.031434 -0.011382 -0.005044 0.016426 1.305466 1.221759 0.106274 -0.138434 1.261195 -0.117082 1.433444 0.012450 11 H 8.990999 5.359244 10.888944 0.124853 1.153432 0.83223914E+01 0.82320825E+02 1.812003 1.684106 -0.889145 2.459611 0.998813 3.412363 9.516021 0.484532 1.277974 -0.710834 -0.029479 -0.022734 0.015590 0.040359 0.012718 0.000867 -0.009511 0.016309 0.001113 -0.019284 0.003267 0.016017 1.878617 2.118632 0.509695 -0.305185 1.793677 -0.315218 1.723542 -0.000384 12 H 10.947064 10.933493 2.592237 0.126919 1.127675 0.80573598E+01 0.79482973E+02 1.819005 1.682703 -0.968295 2.426509 0.998230 3.471213 9.838162 0.471163 1.317812 -0.701620 0.028361 0.015151 0.021813 0.038855 -0.002574 0.011978 0.009846 0.008225 -0.018508 -0.018702 0.003857 0.014845 1.898523 2.133202 0.320672 0.536305 1.721049 0.332088 1.841319 0.000050 13 H 14.825298 0.694496 7.615761 0.116958 1.482304 0.11303966E+02 0.12028843E+03 2.127211 1.955887 -1.067059 2.368736 0.997266 3.605902 10.311777 0.453550 1.269076 -0.714564 -0.004427 -0.030868 -0.021281 0.037753 0.012637 -0.004898 0.010035 -0.006763 -0.015577 -0.018455 0.001443 0.017012 2.206019 1.823285 0.149642 -0.021589 2.653811 0.719689 2.140960 0.000439 14 H 11.280052 8.877050 1.465581 0.107010 1.351659 0.97287094E+01 0.98629411E+02 1.917652 1.750958 -0.818891 2.478487 0.999262 3.348966 9.019877 0.511243 1.181755 -0.735409 0.032829 -0.021484 0.005997 0.039689 -0.009887 0.014027 0.017045 0.004346 -0.038098 -0.030757 0.014272 0.016485 2.007333 2.547727 -0.625576 0.151110 1.935111 -0.009430 1.539161 0.001133 15 H 9.563440 8.136174 0.004643 0.126568 1.224844 0.89304543E+01 0.89166869E+02 1.832238 1.706107 -0.994673 2.413505 0.998159 3.326020 9.070667 0.501887 1.222279 -0.724760 0.005075 -0.035691 -0.018180 0.040375 -0.007857 0.004054 0.011372 -0.008760 -0.031879 -0.018320 0.001437 0.016883 1.891097 1.614976 -0.131250 0.002105 2.281557 0.550547 1.776757 -0.000125 16 H 13.273776 3.227065 10.347282 0.127458 1.137247 0.81674076E+01 0.80405236E+02 1.796142 1.670340 -0.901851 2.458263 0.998914 3.365648 9.362054 0.485679 1.281023 -0.710444 -0.030861 0.012916 0.021430 0.039730 0.001705 -0.012154 0.010507 0.009076 -0.025201 -0.019990 0.004094 0.015896 1.861691 2.095565 -0.252795 -0.526597 1.650813 0.288155 1.838695 0.000446 17 H 13.150632 1.207948 9.172651 0.103757 1.319383 0.94515185E+01 0.95020882E+02 1.878583 1.718960 -0.789898 2.491677 0.999419 3.315627 8.859734 0.519670 1.172361 -0.737719 -0.028921 -0.023428 0.005439 0.037615 0.009972 -0.014122 0.014895 0.000564 -0.027749 -0.027918 0.013293 0.014625 1.960797 2.343993 0.666663 -0.127890 2.026673 -0.015109 1.511726 0.001094 18 H 10.650459 7.692686 8.015043 0.124262 1.349969 0.10038185E+02 0.10354197E+03 1.985096 1.833312 -1.030168 2.393625 0.997957 3.455113 9.681271 0.472929 1.255592 -0.717528 -0.002414 0.014125 -0.034712 0.037554 0.005252 0.008629 -0.007891 0.013386 0.031360 -0.017695 0.001349 0.016346 2.054894 1.729631 0.038384 0.111528 1.807880 -0.549308 2.627172 0.000352 19 H 17.727086 1.538844 14.646527 0.108929 1.395367 0.10224807E+02 0.10465891E+03 1.936493 1.778777 -0.867391 2.454555 0.998906 3.372453 9.042794 0.515663 1.160430 -0.740860 -0.027680 0.010717 0.029330 0.041729 -0.022281 -0.010332 -0.011896 0.006711 0.030281 -0.033300 0.015812 0.017488 2.009768 2.234949 -0.226485 -0.651912 1.617502 0.136308 2.176852 0.001920 20 H 17.716774 2.568134 12.486071 0.134184 1.042948 0.73380532E+01 0.70099213E+02 1.670945 1.564385 -0.881936 2.474273 0.999140 3.227337 8.747878 0.512668 1.250656 -0.717095 -0.030279 0.025542 -0.008308 0.040475 -0.015624 -0.003531 -0.003411 0.008556 -0.001999 -0.017285 0.000720 0.016565 1.727760 1.921370 -0.497278 0.169070 1.756914 -0.206109 1.504997 -0.000261 21 H 27.309591 14.974590 15.050452 0.113755 1.697323 0.13484883E+02 0.15011481E+03 2.333760 2.140183 -1.269918 2.267618 0.995343 3.848576 11.293109 0.431960 1.273755 -0.713201 -0.006208 -0.017408 0.031165 0.036233 -0.004611 -0.014846 -0.003219 0.005473 0.029503 -0.015984 -0.003859 0.019843 2.424900 1.946008 -0.109033 -0.067649 2.304080 -0.772475 3.024613 0.000365 22 H 8.807909 6.366804 8.822892 0.104917 1.297390 0.92074641E+01 0.92133084E+02 1.868720 1.704551 -0.786842 2.493679 0.999516 3.319076 8.901425 0.517272 1.183345 -0.734649 -0.032387 -0.005839 -0.018455 0.037731 0.013891 0.006646 -0.014743 0.025553 0.014388 -0.029008 0.012527 0.016481 1.960791 2.439297 0.122324 0.650160 1.488677 0.004413 1.954400 0.002111 23 H 18.355303 9.538217 1.482605 0.427576 0.451903 0.26189172E+01 0.20136091E+02 1.114879 1.054958 -1.416618 2.379309 0.998432 2.333619 6.477280 0.499888 1.593601 -0.648157 0.013041 0.013657 -0.017183 0.025531 0.001824 -0.003159 -0.008685 -0.001606 0.021569 -0.007818 -0.005163 0.012981 1.145646 1.493639 0.126929 0.011747 0.960867 -0.010236 0.982430 -0.000416 24 H 17.247355 9.007463 2.093909 0.351778 0.621950 0.39810284E+01 0.33487103E+02 1.277706 1.219254 -1.554074 2.236491 0.997499 2.783916 7.700146 0.519996 1.400310 -0.679452 -0.025514 -0.000409 -0.006612 0.026360 -0.000561 0.003984 -0.001473 0.021139 -0.031434 -0.011382 -0.005045 0.016427 1.305471 1.221763 0.106275 -0.138435 1.261199 -0.117082 1.433449 0.012456 25 H 23.306030 9.923696 4.587099 0.124854 1.153423 0.83223078E+01 0.82319748E+02 1.811990 1.684095 -0.889141 2.459615 0.998813 3.412344 9.515937 0.484535 1.277969 -0.710835 0.029479 0.022734 -0.015590 0.040360 0.012718 0.000867 -0.009510 0.016308 0.001112 -0.019283 0.003266 0.016017 1.878603 2.118615 0.509689 -0.305181 1.793664 -0.315214 1.723529 -0.000383 26 H 21.349965 4.349447 12.883806 0.126918 1.127694 0.80575218E+01 0.79484975E+02 1.819026 1.682719 -0.968316 2.426497 0.998230 3.471242 9.838271 0.471161 1.317811 -0.701620 -0.028362 -0.015151 -0.021812 0.038855 -0.002574 0.011979 0.009846 0.008224 -0.018511 -0.018703 0.003858 0.014845 1.898547 2.133231 0.320680 0.536317 1.721067 0.332096 1.841342 0.000050 27 H 17.471731 14.588444 7.860282 0.116959 1.482319 0.11304113E+02 0.12029049E+03 2.127236 1.955907 -1.067059 2.368737 0.997266 3.605918 10.311878 0.453545 1.269086 -0.714562 0.004427 0.030868 0.021281 0.037753 0.012637 -0.004898 0.010035 -0.006762 -0.015576 -0.018455 0.001443 0.017012 2.206045 1.823304 0.149646 -0.021589 2.653846 0.719702 2.140985 0.000437 28 H 21.016977 6.405890 14.010462 0.107010 1.351622 0.97283989E+01 0.98625413E+02 1.917610 1.750926 -0.818867 2.478500 0.999262 3.348931 9.019725 0.511250 1.181749 -0.735410 -0.032829 0.021483 -0.005997 0.039689 -0.009887 0.014026 0.017043 0.004345 -0.038095 -0.030754 0.014270 0.016484 2.007286 2.547657 -0.625549 0.151103 1.935068 -0.009428 1.539134 0.001134 29 H 14.817097 6.989549 -0.004643 0.126567 1.224890 0.89308503E+01 0.89171788E+02 1.832281 1.706142 -0.994706 2.413484 0.998159 3.326076 9.070861 0.501883 1.222274 -0.724761 -0.005076 0.035692 0.018180 0.040376 -0.007858 0.004055 0.011373 -0.008760 -0.031882 -0.018323 0.001438 0.016885 1.891144 1.615008 -0.131257 0.002103 2.281625 0.550574 1.776798 -0.000123 30 H 19.023253 12.055875 5.128761 0.127460 1.137232 0.81672606E+01 0.80403306E+02 1.796115 1.670317 -0.901844 2.458267 0.998914 3.365611 9.361877 0.485686 1.281010 -0.710447 0.030862 -0.012916 -0.021430 0.039731 0.001705 -0.012155 0.010506 0.009076 -0.025199 -0.019990 0.004094 0.015896 1.861662 2.095531 -0.252789 -0.526585 1.650789 0.288149 1.838667 0.000446 31 H 19.146397 14.074992 6.303392 0.103756 1.319368 0.94513886E+01 0.95019189E+02 1.878563 1.718944 -0.789894 2.491679 0.999419 3.315611 8.859655 0.519674 1.172356 -0.737720 0.028921 0.023428 -0.005439 0.037615 0.009973 -0.014122 0.014895 0.000564 -0.027748 -0.027918 0.013293 0.014625 1.960776 2.343965 0.666651 -0.127888 2.026650 -0.015109 1.511713 0.001093 32 H 21.646570 7.590254 7.461000 0.124259 1.349967 0.10038164E+02 0.10354163E+03 1.985087 1.833305 -1.030175 2.393620 0.997957 3.455117 9.681256 0.472932 1.255585 -0.717529 0.002414 -0.014125 0.034712 0.037554 0.005253 0.008629 -0.007891 0.013387 0.031361 -0.017696 0.001349 0.016347 2.054885 1.729625 0.038384 0.111528 1.807873 -0.549303 2.627158 0.000353 33 H 14.569943 13.744096 0.829516 0.108930 1.395380 0.10224931E+02 0.10466056E+03 1.936511 1.778792 -0.867393 2.454554 0.998906 3.372465 9.042861 0.515659 1.160436 -0.740859 0.027680 -0.010717 -0.029330 0.041729 -0.022281 -0.010332 -0.011896 0.006712 0.030280 -0.033300 0.015812 0.017488 2.009787 2.234971 -0.226489 -0.651920 1.617516 0.136310 2.176873 0.001919 34 H 14.580255 12.714806 2.989972 0.134183 1.042948 0.73380586E+01 0.70099275E+02 1.670945 1.564385 -0.881936 2.474273 0.999140 3.227339 8.747883 0.512668 1.250655 -0.717095 0.030278 -0.025542 0.008308 0.040475 -0.015624 -0.003531 -0.003411 0.008556 -0.001999 -0.017285 0.000720 0.016565 1.727761 1.921370 -0.497278 0.169070 1.756914 -0.206109 1.504998 -0.000258 35 H 4.987438 0.308350 0.425591 0.113754 1.697373 0.13485387E+02 0.15012215E+03 2.333830 2.140241 -1.269921 2.267616 0.995343 3.848629 11.293409 0.431948 1.273777 -0.713197 0.006208 0.017408 -0.031165 0.036233 -0.004610 -0.014847 -0.003219 0.005473 0.029498 -0.015984 -0.003859 0.019843 2.424976 1.946061 -0.109038 -0.067652 2.304150 -0.772513 3.024717 0.000371 36 H 23.489120 8.916136 6.653151 0.104916 1.297391 0.92074639E+01 0.92133027E+02 1.868716 1.704547 -0.786848 2.493676 0.999516 3.319076 8.901405 0.517275 1.183340 -0.734650 0.032387 0.005839 0.018455 0.037731 0.013892 0.006646 -0.014743 0.025553 0.014387 -0.029008 0.012526 0.016481 1.960788 2.439293 0.122324 0.650160 1.488674 0.004414 1.954395 0.002113 37 C 19.509211 2.328813 10.517519 0.592364 26.412630 0.26436283E+03 0.56044349E+04 8.382083 5.892938 -0.313984 1.946905 0.998973 23.526366 68.770027 0.586516 0.492600 -0.999294 0.006134 0.044578 -0.099097 0.108834 0.050667 0.046478 0.066951 0.032381 -0.058246 -0.080213 -0.030101 0.110314 10.412756 10.277531 -3.889291 1.675228 9.087770 -4.475152 11.872966 0.032768 38 C 18.373334 1.312714 13.976414 -0.106107 32.940809 0.44315087E+03 0.10448791E+05 8.856417 6.966744 0.170537 2.016642 0.999782 29.533057 84.506571 0.632488 0.410714 -1.069884 0.031652 -0.007074 -0.033999 0.046988 -0.055481 -0.035583 -0.028759 0.023421 0.081686 -0.087828 0.035012 0.052816 9.842391 10.077349 -3.129878 -1.828348 8.391927 -2.184974 11.057898 0.057000 39 C 18.380022 1.939577 12.701188 -0.135771 31.864637 0.42914250E+03 0.10064528E+05 8.727163 6.924002 0.132592 2.014356 0.999728 29.339408 84.465157 0.623405 0.418933 -1.061746 0.002962 -0.019144 0.022760 0.029888 -0.028683 0.024576 0.001202 0.000823 -0.108441 -0.047879 -0.002309 0.050187 9.658295 9.664121 -2.644967 -1.365516 7.764219 -2.665224 11.546544 0.006272 40 C 19.378105 0.330497 14.219388 -0.150809 33.984330 0.45823237E+03 0.10960778E+05 9.125163 7.130815 0.057949 1.977386 0.999712 30.607557 89.959942 0.615356 0.416125 -1.060006 -0.020360 0.018149 -0.023402 0.035939 0.018559 -0.010942 -0.024240 -0.033454 0.103776 -0.042281 -0.008663 0.050944 10.162966 10.644919 -3.643252 -1.634555 9.245287 -2.498999 10.598693 0.003763 41 C 19.356984 1.623611 11.823697 0.098643 34.966809 0.39637285E+03 0.91350913E+04 9.519610 6.777895 -0.109138 1.979977 0.999390 26.839410 77.198664 0.611477 0.434627 -1.049509 0.041916 -0.071453 0.076309 0.112630 0.016925 0.036575 -0.004225 0.006461 -0.041680 -0.044204 0.003889 0.040315 11.789859 10.527794 -3.596756 -0.123666 10.201716 -5.076766 14.640066 0.028939 42 C 28.223797 15.207235 13.235112 0.089503 35.457323 0.39615910E+03 0.91379458E+04 9.633788 6.784721 -0.138174 1.969179 0.999374 27.005195 77.959461 0.609399 0.435738 -1.047805 -0.053913 0.076794 -0.055246 0.108886 0.031719 0.026556 -0.007547 -0.041782 -0.116171 -0.057651 -0.000099 0.057750 12.041615 12.183194 -5.699517 -0.213840 12.433717 -4.135322 11.507935 0.035789 43 C 17.108433 2.116830 7.071004 0.606468 25.258044 0.25284190E+03 0.52927898E+04 8.099343 5.739023 -0.307982 1.953045 0.998949 23.052386 66.628953 0.598980 0.488493 -1.002906 0.075874 -0.018825 -0.075483 0.108669 -0.023928 0.076117 -0.064938 -0.003478 0.135450 -0.080056 -0.045461 0.125518 9.997627 9.516472 -0.210165 -3.540545 9.899784 4.541732 10.576624 0.032233 44 C 15.110889 9.494921 14.939024 0.608474 25.283774 0.24472407E+03 0.50729287E+04 8.060079 5.618004 -0.233905 1.978905 0.999043 22.715479 64.986267 0.610950 0.483636 -1.007061 -0.081046 -0.032052 -0.047848 0.099424 0.027029 -0.078297 -0.072590 -0.013392 0.068980 -0.088654 -0.037386 0.126039 10.101111 9.238649 0.670906 3.325515 11.066070 5.042036 9.998613 0.022778 45 C 10.834029 6.133608 11.328463 0.095662 35.191668 0.39626729E+03 0.91268396E+04 9.558550 6.781659 -0.068822 1.992777 0.999425 26.787980 76.882709 0.611025 0.435226 -1.049746 0.030981 0.050847 -0.084555 0.103416 -0.025782 -0.030702 0.005471 -0.007615 -0.029296 -0.039364 -0.004005 0.043370 11.826187 11.160905 2.736929 0.354976 8.972333 -5.347171 15.345323 0.057572 46 C 11.726907 7.469356 9.705027 0.093817 35.636987 0.40014150E+03 0.92464167E+04 9.663642 6.823618 -0.091213 1.983189 0.999367 26.997470 77.828482 0.607434 0.436362 -1.048166 -0.045263 -0.068287 0.063889 0.103893 -0.027323 -0.032639 -0.008446 -0.050976 -0.086904 -0.059500 0.007233 0.052267 12.004073 14.085121 4.698402 -0.671587 9.575725 -4.423700 12.351375 0.022791 47 C 12.985278 8.212306 9.285626 0.625930 24.641519 0.24890286E+03 0.51979571E+04 8.030793 5.738684 -0.321177 1.953283 0.998927 22.908954 66.470818 0.591122 0.496165 -0.997462 0.083543 0.035748 -0.047843 0.102695 -0.075333 -0.014007 0.065550 -0.120003 -0.070467 -0.090113 -0.044897 0.135010 9.824721 9.922993 2.708620 -0.670371 8.850084 -4.702231 10.701088 0.019352 48 C 11.054448 5.487804 12.674879 0.594875 26.055894 0.24999650E+03 0.52236367E+04 8.245817 5.710450 -0.271655 1.964988 0.998885 23.162374 67.103277 0.599279 0.489145 -1.001574 0.016761 -0.040818 0.098823 0.108227 -0.052020 -0.047434 0.075171 0.027950 -0.044516 -0.086005 -0.030615 0.116620 10.233562 10.741632 3.709637 -1.235660 8.436246 -4.076559 11.522808 0.047477 49 C 8.314012 9.714550 0.377615 0.099397 34.946098 0.38592492E+03 0.88192781E+04 9.483529 6.664468 -0.072266 1.993825 0.999315 26.494725 75.442117 0.621035 0.431578 -1.053244 0.037639 0.055940 0.074860 0.100747 0.026487 -0.025972 -0.008354 0.002543 0.084834 -0.042991 -0.004215 0.047206 11.927815 13.584424 0.742966 5.079212 11.101160 4.895291 11.097861 0.029586 50 C 9.128658 11.248077 1.844744 0.112503 33.402277 0.37311508E+03 0.84607155E+04 9.189663 6.557840 -0.042503 2.005737 0.999392 26.241676 74.600201 0.624931 0.432225 -1.052125 -0.029673 -0.074169 -0.057188 0.098244 0.045629 -0.027419 -0.008709 -0.009277 0.032729 -0.054868 -0.000181 0.055049 11.296209 11.341725 -0.325749 2.772425 13.288127 5.216481 9.258774 0.016850 51 C 9.585292 6.496055 9.336697 -0.092761 31.576112 0.40717951E+03 0.94228761E+04 8.660629 6.711123 0.148736 2.018366 0.999799 28.927417 82.669122 0.638076 0.414797 -1.064604 0.042656 0.017986 0.012444 0.047936 0.031725 0.021928 -0.022791 0.067071 0.029060 -0.063028 0.016601 0.046427 9.730672 11.213550 2.294793 1.653842 7.099737 -2.766959 10.878729 0.054665 52 C 8.792493 12.553096 2.556642 0.601070 25.298768 0.25455453E+03 0.53384648E+04 8.099786 5.770041 -0.252312 1.972508 0.999019 23.090804 66.835162 0.595473 0.490465 -1.001742 -0.022122 0.089637 0.039474 0.100411 0.051053 -0.055216 -0.082574 0.018305 0.010793 -0.086572 -0.040056 0.126629 9.893164 10.245159 1.374395 3.211458 11.075653 4.328198 8.358678 0.022076 53 C 10.276906 10.594831 2.011886 -0.136414 31.932147 0.42017341E+03 0.98214281E+04 8.772466 6.862219 0.144651 2.022186 0.999760 29.243737 84.587121 0.623488 0.420273 -1.058830 -0.000234 -0.022272 -0.025821 0.034100 0.033769 0.022796 0.001567 0.024437 0.023435 -0.042877 -0.000439 0.043316 9.811041 11.033492 -1.226412 2.214726 10.820789 3.341132 7.578841 0.003327 54 C 9.691573 5.920006 10.551566 -0.127251 32.138135 0.42300758E+03 0.98888651E+04 8.766086 6.852728 0.139439 2.017619 0.999738 29.212455 84.072111 0.629358 0.416304 -1.063003 0.017607 0.016741 -0.006281 0.025094 0.021667 -0.030561 -0.004436 0.016270 -0.095615 -0.045784 -0.003165 0.048949 9.796375 10.518820 2.130149 1.409308 7.118820 -3.132104 11.751485 -0.000156 55 C 14.878889 1.478879 8.148137 -0.134653 32.877638 0.43104546E+03 0.10147258E+05 8.941841 6.933775 0.081519 1.995013 0.999663 29.754974 86.570504 0.622061 0.418261 -1.059355 -0.007885 0.019617 0.021591 0.030219 0.006603 0.018654 0.025769 -0.055599 0.008209 -0.038210 -0.008079 0.046289 10.001501 11.537085 1.622505 -3.173370 9.725707 2.884543 8.741712 0.011993 56 C 15.101645 3.767054 9.602885 0.102757 34.730566 0.39218366E+03 0.89832147E+04 9.387535 6.692366 -0.023520 2.007040 0.999354 26.473055 75.052467 0.624400 0.428254 -1.057068 0.032095 -0.074610 -0.061239 0.101720 -0.039286 0.025304 -0.008335 -0.001037 0.020923 -0.045983 -0.003543 0.049526 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2.004977 0.997092 31.463085 88.022339 0.624733 0.373681 -1.121232 -0.072563 -0.066581 -0.019274 0.100349 -0.014788 -0.002101 0.065015 0.137237 -0.046780 -0.107684 0.028464 0.079220 12.250857 18.258937 3.898046 2.565054 8.166905 0.096341 10.326729 0.008214 109 O 9.633636 13.019361 3.339730 -0.629452 51.979448 0.67239620E+03 0.17170897E+05 11.308505 8.174124 0.112985 2.052671 0.996785 29.940726 82.318446 0.643650 0.372639 -1.123349 0.022219 -0.032786 -0.090147 0.098463 0.040723 0.024200 -0.056946 0.056107 -0.000325 -0.091219 0.039847 0.051371 14.573435 15.354966 7.131440 7.184966 14.600054 7.127766 13.765284 0.007393 110 O 17.079084 1.100367 6.325059 -0.706783 51.762222 0.66442294E+03 0.16903615E+05 11.215281 8.033173 0.383681 2.124769 0.998197 30.782489 84.259590 0.661013 0.364218 -1.130666 -0.048564 0.101480 0.034469 0.117663 -0.027569 0.040671 0.001198 -0.047670 0.111961 -0.068726 0.012319 0.056406 14.606422 9.030860 -3.139924 -3.941392 17.331178 10.508214 17.457228 0.012626 111 O 15.153547 8.455152 14.281292 -0.660449 48.846502 0.59257127E+03 0.14610483E+05 10.712066 7.522027 0.495275 2.173624 0.998671 29.366368 78.431344 0.693780 0.358064 -1.138595 0.019462 0.030283 0.096104 0.102625 0.006185 -0.030473 -0.022169 -0.101052 -0.000727 -0.064929 0.003319 0.061610 14.160594 7.963909 2.825049 3.035338 19.195513 10.490227 15.322361 0.012094 112 O 13.766884 14.188029 12.517024 -0.672932 42.662125 0.72533332E+03 0.18932101E+05 9.899941 8.538548 0.000868 1.995422 0.996578 31.490204 88.367037 0.622563 0.376931 -1.116879 -0.007383 -0.027957 0.081898 0.086853 0.075754 -0.079117 0.030898 0.011313 -0.006002 -0.125188 0.027469 0.097720 10.673623 10.614048 -0.829789 -4.098782 8.701513 -1.193373 12.705309 0.003670 113 O 13.952645 8.152054 10.054785 -0.647935 40.892609 0.67622360E+03 0.17372639E+05 9.659829 8.287669 0.002014 2.008244 0.996533 30.771509 86.137554 0.625929 0.380895 -1.112100 -0.010068 -0.042176 -0.074206 0.085946 -0.089201 0.065752 0.048356 -0.064132 0.037135 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0.377692 -1.115109 0.070585 -0.010095 0.059729 0.093014 0.018559 0.007079 -0.082491 0.094153 -0.128785 -0.118887 0.045403 0.073484 11.162792 15.491903 -1.117861 3.178817 9.760016 0.648530 8.236456 0.005543 117 O 18.033594 2.964028 7.086480 -0.676123 42.842161 0.72426882E+03 0.18927928E+05 9.965304 8.576635 -0.048985 1.978754 0.996998 31.597362 89.192484 0.615372 0.380860 -1.112189 -0.021707 -0.080665 -0.026707 0.087700 0.064716 0.091949 -0.044369 -0.021452 0.033256 -0.138097 0.046342 0.091755 10.741765 11.209714 3.955983 -0.464506 12.131885 1.573477 8.883697 0.006685 118 O 17.846773 9.845285 4.313173 -0.622595 50.061257 0.64595740E+03 0.16276783E+05 10.921860 7.929240 0.256938 2.105361 0.997637 29.281328 79.103405 0.665964 0.364998 -1.132953 -0.005854 0.055296 0.063449 0.084366 -0.043047 -0.009496 -0.059621 0.067781 0.057695 -0.094372 0.031554 0.062818 14.137553 14.983453 -6.550113 -7.338407 13.058508 6.616138 14.370698 0.009716 119 O 13.655541 12.109174 5.312926 -0.666600 54.270146 0.69299698E+03 0.17791226E+05 11.557187 8.210507 0.192484 2.066629 0.997805 30.365840 83.100933 0.654021 0.364787 -1.131870 0.009388 0.111205 -0.037646 0.117779 -0.021232 0.027503 0.041755 0.048851 -0.067673 -0.071121 0.023929 0.047192 15.191547 16.498833 -8.473143 7.243246 15.112622 -7.215016 13.963187 0.010697 120 O 11.742081 13.239436 5.647208 -0.712506 47.227149 0.80318238E+03 0.21557443E+05 10.656776 9.047957 -0.072971 1.955788 0.997031 32.845885 94.209669 0.597042 0.382224 -1.110297 0.069788 -0.062723 -0.029497 0.098360 0.001612 0.004639 0.058908 0.166270 -0.099032 -0.111091 0.011193 0.099898 11.612595 14.849595 -3.350813 -1.797856 8.662292 -0.217298 11.325896 0.008039 121 O 3.000126 1.800410 1.086418 -0.705394 53.794587 0.66079750E+03 0.16809337E+05 11.536321 8.036997 0.310744 2.099904 0.997778 30.722560 84.433480 0.656861 0.366565 -1.127446 0.035540 -0.025140 0.125357 0.132701 0.052572 0.042199 0.009551 -0.068233 0.003438 -0.077725 0.003228 0.074497 15.375611 8.860709 -4.065570 3.445052 18.468546 -11.543796 18.797578 0.014857 122 O 18.138811 4.956639 0.589637 -0.695625 44.767752 0.75522142E+03 0.19922673E+05 10.228090 8.727994 -0.043310 1.972421 0.997598 32.003632 90.440862 0.613828 0.378256 -1.115314 -0.021966 0.079952 -0.003171 0.082975 -0.065690 -0.089904 -0.059399 -0.021840 -0.038030 -0.146361 0.063193 0.083168 11.174098 11.663939 -4.164171 0.638186 13.011356 1.466785 8.846998 0.003047 123 O 15.856329 9.671064 5.328402 -0.705581 44.128400 0.73201870E+03 0.19158098E+05 10.100103 8.566502 -0.005173 1.983615 0.997235 32.008592 90.059719 0.622529 0.375938 -1.117171 0.073453 0.020435 -0.055117 0.094078 -0.008341 0.003154 -0.089310 0.110160 -0.123507 -0.127265 0.049025 0.078240 11.091778 15.479149 1.256774 -2.926279 9.681553 0.703179 8.114633 0.010394 124 O 22.059623 10.627516 2.400334 -0.655629 55.391881 0.69289787E+03 0.17844903E+05 11.811771 8.307451 0.080940 2.032658 0.997162 30.525443 84.546388 0.636742 0.373506 -1.121621 0.014046 -0.100771 0.044651 0.111112 0.026738 -0.032723 0.056547 0.042328 -0.054874 -0.086947 0.039971 0.046976 15.538730 16.830216 8.385722 -7.518506 14.911761 -7.443712 14.874213 0.020447 125 O 20.163502 9.468638 2.227003 -0.692616 48.837397 0.74566038E+03 0.19563839E+05 10.781179 8.619984 0.031234 2.004961 0.997092 31.463397 88.023702 0.624727 0.373683 -1.121230 0.072565 0.066585 0.019275 0.100353 -0.014789 -0.002102 0.065014 0.137247 -0.046772 -0.107686 0.028462 0.079224 12.251052 18.259228 3.898112 2.565086 8.167025 0.096330 10.326904 0.008192 126 O 22.663393 2.263579 12.136313 -0.629452 51.979731 0.67239934E+03 0.17171002E+05 11.308560 8.174152 0.112970 2.052667 0.996785 29.940759 82.318670 0.643648 0.372640 -1.123348 -0.022220 0.032784 0.090146 0.098463 0.040724 0.024201 -0.056944 0.056106 -0.000326 -0.091218 0.039846 0.051371 14.573526 15.355067 7.131494 7.185032 14.600134 7.127824 13.765377 0.007427 127 O 15.217945 14.182573 9.150984 -0.706786 51.762829 0.66443106E+03 0.16903879E+05 11.215382 8.033235 0.383672 2.124765 0.998197 30.782607 84.260155 0.661009 0.364219 -1.130664 0.048564 -0.101482 -0.034468 0.117665 -0.027568 0.040670 0.001199 -0.047665 0.111963 -0.068724 0.012318 0.056406 14.606571 9.030942 -3.139964 -3.941442 17.331357 10.508341 17.457414 0.012602 128 O 17.143482 6.827788 1.194751 -0.660447 48.846575 0.59257169E+03 0.14610498E+05 10.712088 7.522037 0.495265 2.173621 0.998671 29.366348 78.431344 0.693778 0.358065 -1.138594 -0.019459 -0.030283 -0.096100 0.102620 0.006186 -0.030472 -0.022170 -0.101055 -0.000719 -0.064929 0.003318 0.061611 14.160634 7.963923 2.825064 3.035350 19.195576 10.490268 15.322402 0.012187 129 O 2.057145 1.094911 2.959019 -0.672932 42.662104 0.72533279E+03 0.18932083E+05 9.899937 8.538544 0.000868 1.995422 0.996578 31.490198 88.366998 0.622563 0.376931 -1.116879 0.007383 0.027956 -0.081898 0.086852 0.075754 -0.079118 0.030899 0.011308 -0.006005 -0.125190 0.027471 0.097719 10.673620 10.614039 -0.829791 -4.098776 8.701510 -1.193379 12.705312 0.003683 130 O 18.344384 7.130886 5.421258 -0.647929 40.892073 0.67621254E+03 0.17372278E+05 9.659734 8.287592 0.002026 2.008251 0.996533 30.771310 86.136721 0.625933 0.380895 -1.112101 0.010069 0.042176 0.074201 0.085941 -0.089200 0.065753 0.048361 -0.064139 0.037143 -0.143660 0.054987 0.088673 10.436331 11.597075 -0.403683 3.430047 8.190207 -2.186801 11.521710 0.002478 131 O 19.353844 6.454032 7.284573 -0.712316 51.285890 0.65678398E+03 0.16659242E+05 11.141206 7.980442 0.423000 2.136388 0.998108 30.656107 83.758472 0.664065 0.363632 -1.131242 0.035691 0.067298 -0.075583 0.107311 -0.031362 -0.015373 0.007974 -0.118553 0.034083 -0.074727 0.010795 0.063932 14.487783 8.910131 3.502969 -3.172226 15.856559 -10.381310 18.696659 0.007754 132 O 17.509139 9.425594 1.414510 -0.756061 22.237375 0.35573384E+03 0.77982045E+04 6.185683 5.687650 0.302976 2.160517 0.996551 27.441718 71.405284 0.819341 0.341014 -1.141083 -0.104569 0.066434 -0.129259 0.179042 0.065598 -0.064637 -0.044464 0.122019 -0.041830 -0.087953 -0.048351 0.136304 6.437702 6.883867 0.518417 0.266928 5.883146 -0.402692 6.546093 0.008428 133 O 8.153963 2.209355 13.201065 -0.703360 44.805589 0.73883251E+03 0.19394537E+05 10.220435 8.626362 0.003551 1.987145 0.997183 32.051529 90.518083 0.617777 0.377694 -1.115106 -0.070585 0.010095 -0.059724 0.093011 0.018559 0.007083 -0.082493 0.094144 -0.128786 -0.118888 0.045408 0.073480 11.162936 15.492097 -1.117853 3.178878 9.760143 0.648560 8.236569 0.005534 134 O 14.263435 12.318912 8.389563 -0.676120 42.842137 0.72426800E+03 0.18927902E+05 9.965302 8.576631 -0.048987 1.978754 0.996998 31.597340 89.192425 0.615372 0.380860 -1.112189 0.021707 0.080666 0.026707 0.087701 0.064716 0.091948 -0.044368 -0.021449 0.033255 -0.138095 0.046340 0.091755 10.741765 11.209704 3.955987 -0.464498 12.131897 1.573485 8.883695 0.006679 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.250480 The total net atomic charge of the unit cell is -0.000002 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= 421020 The rms potential error without charges in kcal/mol is= 4.64225 The rms potential error with partial charges in kcal/mol is= 1.72996 The RRMSE value at monopole order= 0.37266 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.73566 The RRMSE value at monopole order with cloud penetration is= 0.37388 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.88406 The RRMSE value at dipole order= 0.19044 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86231 The RRMSE value at dipole order with cloud penetration= 0.18575 ****************************************************** 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.