56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.684200 0.000000 0.000000 }, { 0.690057 9.918023 0.000000 }, { 4.041773 2.828236 10.645583 }] Ce 8.873218 6.186336 5.449580 1.905682 Ce 4.542812 6.559923 5.196003 1.905320 H 5.485833 6.954451 8.929515 0.143955 H 5.705092 5.426232 9.191396 0.152402 H 7.490501 5.853275 10.563612 0.100599 H 7.472800 7.373478 10.185694 0.099779 H 1.441025 3.257646 1.099689 0.099404 H 1.322617 4.754649 0.649381 0.096689 H 3.337794 5.171444 1.837428 0.142252 H 3.234637 3.722269 2.408031 0.140913 H 11.517628 10.383867 6.363930 0.093336 H 2.769158 1.901520 6.418222 0.098086 H 10.155710 11.773702 7.668013 0.135321 H 9.353935 11.298994 6.407576 0.129302 H 7.930197 5.791808 1.716068 0.143961 H 7.710938 7.320027 1.454187 0.152403 H 5.925529 6.892984 0.081971 0.100603 H 5.943230 5.372781 0.459889 0.099772 H 11.975005 9.488613 9.545894 0.099407 H 12.093413 7.991610 9.996202 0.096685 H 10.078236 7.574815 8.808155 0.142244 H 10.181393 9.023990 8.237552 0.140906 H 1.898402 2.362392 4.281653 0.093338 H 10.646872 10.844739 4.227361 0.098083 H 3.260320 0.972557 2.977570 0.135326 H 4.062095 1.447265 4.238007 0.129273 C 7.020215 6.192862 7.880925 0.704140 C 6.161132 6.274424 9.076424 -0.346200 C 6.910012 6.597808 10.342184 -0.153492 C 1.950493 4.056437 0.892100 -0.145827 C 2.711020 4.481011 2.105696 -0.349313 C 1.940783 4.992891 3.267129 0.687997 C 11.393296 11.303979 6.082886 -0.156689 C 9.409214 1.925461 6.702459 -0.340239 C 9.149595 3.374679 6.322412 0.672839 C 6.395815 6.553397 2.764658 0.704170 C 7.254898 6.471835 1.569159 -0.346230 C 6.506018 6.148451 0.303399 -0.153477 C 11.465537 8.689822 9.753483 -0.145813 C 10.705010 8.265248 8.539887 -0.349331 C 11.475247 7.753368 7.378454 0.688011 C 2.022734 1.442280 4.562697 -0.156699 C 4.006816 10.820798 3.943124 -0.340266 C 4.266435 9.371580 4.323171 0.672879 O 6.537922 6.290816 6.685426 -0.737773 O 8.282977 6.008484 7.967154 -0.593094 O 9.372578 4.698702 3.361875 -0.607313 O 2.463637 5.719856 4.144325 -0.695753 O 10.084394 4.195435 6.384156 -0.635121 O 7.992862 3.732339 5.962591 -0.641622 O 6.878108 6.455443 3.960157 -0.737840 O 5.133053 6.737775 2.678429 -0.593220 O 4.043452 8.047557 7.283708 -0.607421 O 10.952393 7.026403 6.501258 -0.695653 O 3.331636 8.550824 4.261427 -0.635047 O 5.423168 9.013920 4.682992 -0.641644 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 Ce 8.873218 6.186336 5.449580 1.905682 201.435224 0.58327429E+04 0.23624769E+06 23.201815 21.100315 1.650537 2.133952 0.997902 98.950629 264.843673 0.528293 0.286244 -1.298338 0.002690 -0.017860 0.001314 0.018109 0.023763 0.007927 -0.018181 -0.091364 -0.143994 -0.055130 -0.022367 0.077498 25.624823 31.422145 -1.350063 -0.862218 20.572368 1.527516 24.879957 1.029259 2 Ce 4.542812 6.559923 5.196003 1.905320 201.550976 0.58370342E+04 0.23646373E+06 23.208792 21.106447 1.650572 2.133794 0.997911 98.989927 264.967942 0.528280 0.286200 -1.298395 -0.002675 0.019871 -0.000720 0.020063 0.020501 0.005790 -0.024774 -0.060858 -0.174336 -0.064684 -0.004917 0.069601 25.632705 31.431780 -1.349883 -0.862985 20.578535 1.528511 24.887799 1.029768 3 H 5.485833 6.954451 8.929515 0.143955 0.981766 0.72499597E+01 0.69477014E+02 1.627784 1.564467 -1.104954 2.355171 0.996790 3.492475 9.674921 0.504862 1.265984 -0.710509 -0.008889 0.024419 0.001953 0.026060 0.000464 -0.000983 -0.000567 -0.009481 -0.005462 -0.004235 -0.001489 0.005724 1.663541 1.874740 -0.460912 0.131837 1.601087 -0.062479 1.514795 -0.000059 4 H 5.705092 5.426232 9.191396 0.152402 0.997806 0.76214460E+01 0.72387502E+02 1.541898 1.527933 -0.629980 2.586962 0.999988 3.011723 7.744541 0.561406 1.148689 -0.743757 -0.004252 -0.020135 0.012295 0.023972 0.003080 0.000384 -0.001980 -0.013106 -0.001825 -0.007041 -0.000905 0.007946 1.538140 1.444562 0.243188 -0.021619 1.770217 -0.014653 1.399641 0.000061 5 H 7.490501 5.853275 10.563612 0.100599 1.160339 0.92117921E+01 0.91481413E+02 1.673076 1.652212 -0.696574 2.528752 0.999606 3.333770 8.686234 0.555007 1.111267 -0.752040 0.009945 -0.026046 0.004653 0.028266 -0.004575 0.004050 0.000606 -0.012499 0.001180 -0.009581 0.001957 0.007623 1.670646 1.627714 -0.320093 0.066660 1.781793 -0.100460 1.602431 0.000006 6 H 7.472800 7.373478 10.185694 0.099779 1.099084 0.85997312E+01 0.84760654E+02 1.672041 1.642018 -0.671552 2.541759 0.999601 3.405448 9.122257 0.528560 1.175716 -0.734403 0.008081 0.026615 -0.006795 0.028633 0.003927 0.000434 -0.002888 -0.013890 0.000471 -0.008225 -0.000521 0.008746 1.680675 1.743026 0.396077 -0.111416 1.725459 -0.036793 1.573539 -0.000020 7 H 1.441025 3.257646 1.099689 0.099404 1.157082 0.91997986E+01 0.91409623E+02 1.678836 1.658603 -0.641302 2.553777 0.999864 3.321414 8.680163 0.549737 1.121341 -0.749713 -0.007751 -0.025972 0.010706 0.029142 0.005307 0.000017 -0.002063 -0.013284 0.003178 -0.009080 0.000599 0.008482 1.678651 1.564315 0.269361 -0.083595 1.860936 -0.147597 1.610702 0.000010 8 H 1.322617 4.754649 0.649381 0.096689 1.052868 0.79416859E+01 0.76955512E+02 1.636183 1.584321 -0.683068 2.533926 0.999256 3.441891 9.228940 0.533303 1.185236 -0.730800 -0.008745 0.025394 -0.005855 0.027488 -0.003342 0.001860 -0.000704 -0.011751 -0.006602 -0.006312 -0.001682 0.007994 1.661476 1.812450 -0.441294 0.168226 1.621652 -0.097032 1.550325 -0.000004 9 H 3.337794 5.171444 1.837428 0.142252 1.033466 0.78248154E+01 0.76285741E+02 1.678765 1.622143 -1.069305 2.372391 0.997047 3.480910 9.666234 0.498197 1.261059 -0.712547 0.006711 0.022256 -0.015211 0.027780 -0.000284 -0.000460 -0.002714 -0.015976 0.001356 -0.008250 -0.000410 0.008660 1.708173 1.813812 0.440719 -0.139240 1.735581 -0.062266 1.575124 -0.000103 10 H 3.234637 3.722269 2.408031 0.140913 1.018244 0.78433467E+01 0.76368244E+02 1.664273 1.627621 -0.709543 2.543204 0.999472 3.345800 9.228356 0.496659 1.266590 -0.713105 0.005920 -0.023244 -0.001651 0.024042 -0.004935 0.004221 -0.001120 -0.008598 0.003046 -0.008345 0.000940 0.007405 1.683977 1.526483 -0.259280 0.114935 1.904550 -0.273442 1.620897 0.000048 11 H 11.517628 10.383867 6.363930 0.093336 1.028405 0.75489079E+01 0.73609851E+02 1.729614 1.636097 -0.938511 2.417053 0.996063 3.747551 10.723931 0.472377 1.329735 -0.696749 0.002580 -0.028583 0.003035 0.028859 -0.001705 -0.002880 -0.003247 -0.010414 -0.002460 -0.007060 0.000069 0.006991 1.797126 1.368688 -0.190988 -0.032972 2.465706 -0.351155 1.556984 -0.000011 12 H 2.769158 1.901520 6.418222 0.098086 1.213664 0.10108318E+02 0.10364714E+03 1.787562 1.785005 -0.751825 2.499808 0.999258 3.497688 9.529147 0.505355 1.182037 -0.734060 0.017560 0.018324 0.005269 0.025921 0.002877 -0.001914 0.004002 0.013456 0.011045 -0.010474 0.004183 0.006291 1.768769 1.894618 0.276159 0.150733 1.814378 0.142530 1.597310 -0.000001 13 H 10.155710 11.773702 7.668013 0.135321 1.021556 0.76205025E+01 0.72500898E+02 1.567594 1.527127 -0.620019 2.578507 0.999995 3.121705 8.079405 0.560981 1.147619 -0.742651 0.008511 0.000316 0.020742 0.022423 -0.003676 0.002690 0.001591 0.003978 0.022323 -0.008384 0.000186 0.008198 1.576724 1.272499 -0.047375 -0.005856 1.421493 -0.135250 2.036180 0.000037 14 H 9.353935 11.298994 6.407576 0.129302 1.149616 0.92031377E+01 0.92495943E+02 1.746419 1.719908 -0.861588 2.463782 0.998938 3.400304 9.275241 0.505607 1.205330 -0.727979 -0.013794 -0.009732 -0.014988 0.022574 0.000758 0.001743 0.005400 0.001074 -0.009572 -0.006984 0.001465 0.005519 1.744635 1.920137 0.309349 0.103805 1.818823 0.067715 1.494946 -0.000302 15 H 7.930197 5.791808 1.716068 0.143961 0.981849 0.72507442E+01 0.69486432E+02 1.627867 1.564543 -1.105174 2.355052 0.996789 3.492673 9.675611 0.504853 1.265970 -0.710511 0.008885 -0.024414 -0.001957 0.026054 0.000469 -0.000986 -0.000566 -0.009474 -0.005458 -0.004236 -0.001485 0.005720 1.663628 1.874843 -0.460947 0.131842 1.601172 -0.062480 1.514870 -0.000138 16 H 7.710938 7.320027 1.454187 0.152403 0.997925 0.76227192E+01 0.72403282E+02 1.542086 1.528114 -0.629983 2.586964 0.999988 3.011908 7.745446 0.561338 1.148770 -0.743737 0.004253 0.020136 -0.012296 0.023974 0.003079 0.000380 -0.001984 -0.013101 -0.001850 -0.007034 -0.000915 0.007950 1.538329 1.444735 0.243233 -0.021627 1.770443 -0.014659 1.399809 0.000070 17 H 5.925529 6.892984 0.081971 0.100603 1.160237 0.92107299E+01 0.91468065E+02 1.672965 1.652106 -0.696454 2.528812 0.999607 3.333630 8.685686 0.555031 1.111254 -0.752044 -0.009947 0.026046 -0.004649 0.028266 -0.004576 0.004044 0.000609 -0.012495 0.001190 -0.009578 0.001957 0.007620 1.670534 1.627606 -0.320059 0.066655 1.781673 -0.100452 1.602324 0.000015 18 H 5.943230 5.372781 0.459889 0.099772 1.099114 0.86000558E+01 0.84764764E+02 1.672080 1.642056 -0.671607 2.541732 0.999600 3.405517 9.122530 0.528550 1.175725 -0.734401 -0.008082 -0.026612 0.006797 0.028630 0.003926 0.000431 -0.002887 -0.013886 0.000479 -0.008223 -0.000519 0.008742 1.680714 1.743072 0.396092 -0.111420 1.725495 -0.036790 1.573577 -0.000050 19 H 11.975005 9.488613 9.545894 0.099407 1.157045 0.91994024E+01 0.91404613E+02 1.678793 1.658561 -0.641253 2.553801 0.999864 3.321358 8.679938 0.549747 1.121333 -0.749715 0.007752 0.025970 -0.010707 0.029141 0.005305 0.000014 -0.002060 -0.013282 0.003188 -0.009080 0.000602 0.008478 1.678609 1.564273 0.269348 -0.083594 1.860886 -0.147593 1.610666 0.000019 20 H 12.093413 7.991610 9.996202 0.096685 1.052897 0.79419837E+01 0.76959246E+02 1.636225 1.584360 -0.683057 2.533930 0.999256 3.441939 9.229169 0.533291 1.185251 -0.730796 0.008745 -0.025392 0.005853 0.027486 -0.003343 0.001858 -0.000703 -0.011747 -0.006591 -0.006310 -0.001680 0.007990 1.661519 1.812498 -0.441310 0.168231 1.621691 -0.097033 1.550369 -0.000014 21 H 10.078236 7.574815 8.808155 0.142244 1.033569 0.78257126E+01 0.76295808E+02 1.678782 1.622158 -1.069554 2.372248 0.997046 3.481044 9.666331 0.498236 1.260938 -0.712572 -0.006706 -0.022248 0.015214 0.027774 -0.000289 -0.000461 -0.002713 -0.015972 0.001375 -0.008252 -0.000404 0.008656 1.708189 1.813830 0.440725 -0.139242 1.735595 -0.062266 1.575142 -0.000217 22 H 10.181393 9.023990 8.237552 0.140906 1.018258 0.78433906E+01 0.76368062E+02 1.664221 1.627571 -0.709583 2.543183 0.999472 3.345745 9.227885 0.496696 1.266505 -0.713123 -0.005922 0.023244 0.001650 0.024043 -0.004936 0.004224 -0.001121 -0.008591 0.003051 -0.008346 0.000940 0.007406 1.683923 1.526436 -0.259267 0.114931 1.904485 -0.273431 1.620848 0.000054 23 H 1.898402 2.362392 4.281653 0.093338 1.028402 0.75488766E+01 0.73609617E+02 1.729625 1.636105 -0.938506 2.417056 0.996063 3.747569 10.724058 0.472370 1.329755 -0.696745 -0.002578 0.028582 -0.003032 0.028857 -0.001702 -0.002881 -0.003242 -0.010419 -0.002447 -0.007061 0.000072 0.006988 1.797140 1.368694 -0.190978 -0.032977 2.465740 -0.351153 1.556985 -0.000004 24 H 10.646872 10.844739 4.227361 0.098083 1.213974 0.10111781E+02 0.10369222E+03 1.787905 1.785340 -0.752130 2.499661 0.999255 3.498192 9.531166 0.505291 1.182077 -0.734049 -0.017556 -0.018317 -0.005269 0.025913 0.002873 -0.001916 0.003999 0.013459 0.011086 -0.010477 0.004183 0.006295 1.769108 1.894998 0.276234 0.150775 1.814732 0.142570 1.597595 -0.000072 25 H 3.260320 0.972557 2.977570 0.135326 1.021561 0.76206007E+01 0.72502325E+02 1.567625 1.527158 -0.620032 2.578507 0.999995 3.121724 8.079576 0.560962 1.147651 -0.742643 -0.008511 -0.000315 -0.020745 0.022425 -0.003677 0.002690 0.001592 0.003979 0.022322 -0.008385 0.000187 0.008198 1.576755 1.272523 -0.047376 -0.005855 1.421520 -0.135253 2.036221 0.000025 26 H 4.062095 1.447265 4.238007 0.129273 1.149709 0.92041732E+01 0.92509655E+02 1.746576 1.720057 -0.861572 2.463775 0.998940 3.400491 9.276147 0.505559 1.205402 -0.727963 0.013793 0.009723 0.014986 0.022569 0.000751 0.001745 0.005395 0.001094 -0.009532 -0.006977 0.001469 0.005508 1.744794 1.920324 0.309395 0.103820 1.818997 0.067722 1.495063 -0.000092 27 C 7.020215 6.192862 7.880925 0.704140 21.771148 0.23399027E+03 0.47599496E+04 7.251364 5.458071 -0.042884 2.058731 0.999645 21.030476 58.137354 0.630652 0.477432 -1.018041 0.007381 -0.007262 -0.034225 0.035757 0.007241 0.021556 0.006625 -0.186994 -0.142866 -0.082906 -0.035023 0.117928 8.500068 9.270857 -0.964574 -1.420744 4.056896 0.599825 12.172452 0.000576 28 C 6.161132 6.274424 9.076424 -0.346200 30.489913 0.43742087E+03 0.10285085E+05 8.470900 6.869963 -0.077390 1.966293 0.997648 29.852716 85.435634 0.643809 0.404614 -1.073383 0.058242 0.024751 0.082227 0.103759 -0.002080 0.016174 -0.004013 -0.056872 0.029673 -0.038767 0.013312 0.025455 9.864958 8.233582 -0.462042 -0.787276 6.171309 1.532972 15.189981 -0.000228 29 C 6.910012 6.597808 10.342184 -0.153492 27.102936 0.39011864E+03 0.89128543E+04 7.842969 6.475768 0.029081 2.001969 0.999580 28.171189 79.434976 0.665072 0.403104 -1.074541 -0.102846 -0.005931 -0.028350 0.106847 0.000846 0.015076 0.015451 -0.043430 0.137639 -0.047161 -0.005555 0.052716 9.146862 6.925667 -0.080958 -0.751504 5.914617 1.863672 14.600301 -0.000104 30 C 1.950493 4.056437 0.892100 -0.145827 26.782436 0.38540106E+03 0.87855536E+04 7.803081 6.459731 0.060157 2.015555 0.999632 28.028228 79.156520 0.661763 0.406020 -1.071725 0.103938 0.018270 0.026643 0.108843 0.007214 0.011545 0.016433 -0.040021 0.125568 -0.043142 -0.006246 0.049389 9.051603 6.987537 -0.310980 -0.357000 6.129937 1.916536 14.037335 -0.000090 31 C 2.711020 4.481011 2.105696 -0.349313 31.005456 0.44890478E+03 0.10651573E+05 8.594771 6.976060 -0.131001 1.945149 0.997493 30.380847 88.093944 0.634964 0.406535 -1.069308 -0.070813 -0.022841 -0.082500 0.111096 0.001885 0.014666 -0.003474 -0.057585 -0.001722 -0.034942 0.005460 0.029482 9.988638 7.557653 0.056583 -0.509353 7.422694 2.727404 14.985566 -0.000242 32 C 1.940783 4.992891 3.267129 0.687997 21.051816 0.23253533E+03 0.47345197E+04 7.109427 5.460769 0.071864 2.094898 0.999501 21.288225 59.346908 0.625560 0.480895 -1.013727 -0.010603 0.018288 0.025984 0.033497 -0.008986 0.029266 -0.070988 -0.119375 -0.013509 -0.075616 -0.034759 0.110376 8.224191 8.244323 0.639506 -1.110633 6.179292 3.212866 10.248959 0.000217 33 C 11.393296 11.303979 6.082886 -0.156689 24.776212 0.40940245E+03 0.95461587E+04 7.538420 6.802600 -0.100524 1.962592 0.998810 29.185092 85.431944 0.619722 0.423868 -1.052325 -0.079957 0.036613 -0.043448 0.098089 -0.027088 -0.034525 0.015884 0.039745 0.040916 -0.040478 -0.018279 0.058757 7.958842 7.183811 -1.783712 -1.452918 8.611548 0.321566 8.081166 -0.000096 34 C 9.409214 1.925461 6.702459 -0.340239 29.026689 0.45169186E+03 0.10715091E+05 8.171705 6.985522 -0.019785 1.974003 0.998455 30.441382 87.743818 0.637332 0.405123 -1.072157 0.077607 -0.014311 -0.044310 0.090504 -0.017290 -0.000715 0.027668 0.060130 0.028672 -0.051205 0.017181 0.034024 9.018769 7.952424 -2.214140 -1.054930 12.040399 -0.595147 7.063485 -0.000610 35 C 9.149595 3.374679 6.322412 0.672839 20.122329 0.24046811E+03 0.49421711E+04 6.948645 5.585166 -0.179236 2.011519 0.999640 21.676042 60.909305 0.612632 0.486459 -1.009813 0.001950 0.017597 -0.004044 0.018160 -0.008516 -0.033791 0.046316 0.028000 0.262970 -0.071369 -0.038465 0.109834 7.818416 7.724177 -1.360299 0.519816 11.511539 -1.138443 4.219532 -0.000038 36 C 6.395815 6.553397 2.764658 0.704170 21.771954 0.23399832E+03 0.47602241E+04 7.251861 5.458376 -0.043528 2.058521 0.999645 21.031622 58.143982 0.630588 0.477469 -1.018006 -0.007402 0.007262 0.034227 0.035764 0.007219 0.021562 0.006620 -0.187018 -0.142757 -0.082924 -0.034996 0.117920 8.500699 9.271650 -0.964660 -1.421083 4.057150 0.599880 12.173296 0.000570 37 C 7.254898 6.471835 1.569159 -0.346230 30.491485 0.43744349E+03 0.10285815E+05 8.471319 6.870217 -0.077621 1.966206 0.997647 29.854093 85.442159 0.643783 0.404623 -1.073370 -0.058252 -0.024742 -0.082235 0.103770 -0.002090 0.016154 -0.004025 -0.056832 0.029601 -0.038729 0.013275 0.025454 9.865514 8.234073 -0.462059 -0.787594 6.171586 1.533086 15.190882 -0.000308 38 C 6.506018 6.148451 0.303399 -0.153477 27.102707 0.39011263E+03 0.89126829E+04 7.842950 6.475730 0.029040 2.001963 0.999580 28.170868 79.433930 0.665072 0.403106 -1.074540 0.102836 0.005937 0.028358 0.106839 0.000841 0.015054 0.015461 -0.043402 0.137646 -0.047142 -0.005574 0.052715 9.146879 6.925627 -0.080920 -0.751554 5.914588 1.863729 14.600422 -0.000176 39 C 11.465537 8.689822 9.753483 -0.145813 26.782301 0.38539761E+03 0.87854609E+04 7.803094 6.459728 0.060133 2.015552 0.999632 28.028064 79.156159 0.661759 0.406023 -1.071722 -0.103930 -0.018269 -0.026650 0.108837 0.007209 0.011530 0.016438 -0.039997 0.125589 -0.043130 -0.006262 0.049392 9.051655 6.987527 -0.311007 -0.357065 6.129923 1.916536 14.037513 -0.000136 40 C 10.705010 8.265248 8.539887 -0.349331 31.005609 0.44890771E+03 0.10651624E+05 8.594706 6.976022 -0.131099 1.945105 0.997493 30.381004 88.093345 0.634976 0.406528 -1.069317 0.070822 0.022853 0.082500 0.111105 0.001882 0.014666 -0.003473 -0.057540 -0.001700 -0.034925 0.005469 0.029456 9.988570 7.557641 0.056578 -0.509418 7.422579 2.727285 14.985489 -0.000312 41 C 11.475247 7.753368 7.378454 0.688011 21.051651 0.23253313E+03 0.47344189E+04 7.109164 5.460578 0.071472 2.094763 0.999501 21.287707 59.343273 0.625605 0.480866 -1.013752 0.010620 -0.018288 -0.025989 0.033506 -0.008968 0.029291 -0.070954 -0.119318 -0.013400 -0.075620 -0.034703 0.110324 8.223902 8.243878 0.639470 -1.110582 6.179084 3.212811 10.248744 0.000217 42 C 2.022734 1.442280 4.562697 -0.156699 24.776629 0.40941172E+03 0.95464797E+04 7.538597 6.802741 -0.100719 1.962523 0.998809 29.186038 85.436664 0.619704 0.423876 -1.052315 0.079961 -0.036601 0.043450 0.098088 -0.027093 -0.034525 0.015888 0.039752 0.040991 -0.040497 -0.018269 0.058765 7.959033 7.184101 -1.783690 -1.452948 8.611766 0.321590 8.081231 -0.000109 43 C 4.006816 10.820798 3.943124 -0.340266 29.027326 0.45170379E+03 0.10715461E+05 8.171799 6.985585 -0.019813 1.973979 0.998456 30.442093 87.746640 0.637332 0.405119 -1.072158 -0.077597 0.014314 0.044310 0.090496 -0.017311 -0.000704 0.027663 0.060144 0.028744 -0.051222 0.017196 0.034026 9.018880 7.952633 -2.214140 -1.054932 12.040540 -0.595144 7.063466 -0.000510 44 C 4.266435 9.371580 4.323171 0.672879 20.122953 0.24047737E+03 0.49423784E+04 6.948566 5.585103 -0.179165 2.011520 0.999640 21.676360 60.909071 0.612668 0.486429 -1.009834 -0.001933 -0.017593 0.004029 0.018151 -0.008510 -0.033782 0.046342 0.027972 0.262910 -0.071363 -0.038463 0.109827 7.818338 7.724040 -1.360302 0.519806 11.511506 -1.138411 4.219468 0.000025 45 O 6.537922 6.290816 6.685426 -0.737773 47.832816 0.72192622E+03 0.18636219E+05 10.395564 8.269316 0.145665 2.050837 0.997826 30.690224 82.931590 0.667980 0.355204 -1.144820 0.020274 -0.003745 0.052371 0.056283 0.005539 0.029640 -0.004010 -0.140800 0.111811 -0.095912 0.043064 0.052848 12.099825 11.735813 -1.538511 4.137649 6.332805 -0.605027 18.230858 -0.004389 46 O 8.282977 6.008484 7.967154 -0.593094 31.461527 0.49879139E+03 0.11720600E+05 7.774074 6.808438 0.606898 2.243549 0.997074 27.479391 70.478076 0.747942 0.348504 -1.152114 -0.003102 -0.042529 0.036210 0.055942 -0.007351 -0.000973 0.007556 0.013302 -0.306685 -0.102619 0.041494 0.061124 8.428765 12.644220 -0.901978 -0.928099 5.511689 0.819349 7.130387 -0.004253 47 O 9.372578 4.698702 3.361875 -0.607313 31.391138 0.52420237E+03 0.12491878E+05 7.798033 7.029785 0.570774 2.229730 0.995599 27.926883 72.512722 0.727044 0.353522 -1.146147 -0.000494 -0.049196 -0.026003 0.055648 0.010934 -0.001355 -0.064711 0.070397 -0.163577 -0.100172 0.034220 0.065952 8.292452 11.808723 0.300235 -0.767062 5.798055 0.049903 7.270578 -0.003945 48 O 2.463637 5.719856 4.144325 -0.695753 48.578451 0.70774821E+03 0.18219762E+05 10.591549 8.267650 0.059922 2.032533 0.996656 30.097291 81.800858 0.656940 0.362173 -1.136776 -0.022539 -0.006925 -0.043779 0.049725 -0.000128 0.036390 -0.015219 -0.130535 0.084054 -0.090589 0.029492 0.061097 12.523494 11.361005 4.239196 3.109358 11.958899 6.156757 14.250576 -0.003548 49 O 10.084394 4.195435 6.384156 -0.635121 32.722055 0.55331805E+03 0.13416806E+05 8.077586 7.285099 0.269910 2.115759 0.996584 28.797662 76.383264 0.702271 0.359689 -1.136805 -0.003574 -0.043108 0.025551 0.050239 0.054762 -0.035583 0.026066 -0.058251 0.104996 -0.094444 0.042565 0.051879 8.571539 8.215037 2.492468 -0.159316 11.893619 0.014636 5.605959 -0.005251 50 O 7.992862 3.732339 5.962591 -0.641622 31.472980 0.52593367E+03 0.12564361E+05 7.769993 7.009426 0.585903 2.206690 0.997980 28.843571 75.394838 0.731866 0.350320 -1.146847 0.001670 -0.037646 0.015413 0.040713 -0.072665 0.006076 0.015979 0.082780 0.166290 -0.113031 0.053687 0.059343 8.209133 11.083231 -2.754760 0.895947 8.069837 -0.616428 5.474330 -0.005351 51 O 6.878108 6.455443 3.960157 -0.737840 47.844161 0.72213236E+03 0.18643033E+05 10.397483 8.270721 0.144688 2.050496 0.997821 30.693599 82.946383 0.667890 0.355223 -1.144794 -0.020465 0.003738 -0.052431 0.056407 0.005338 0.029343 -0.003951 -0.140722 0.111538 -0.095692 0.042873 0.052819 12.102162 11.738535 -1.538946 4.138550 6.333828 -0.605212 18.234124 -0.004428 52 O 5.133053 6.737775 2.678429 -0.593220 31.470291 0.49896237E+03 0.11725662E+05 7.775526 6.809590 0.607729 2.243702 0.997091 27.483461 70.492434 0.747879 0.348502 -1.152111 0.003097 0.042609 -0.036381 0.056113 -0.007429 -0.000814 0.007609 0.013272 -0.307010 -0.102731 0.041509 0.061222 8.430443 12.646954 -0.902200 -0.928404 5.512589 0.819529 7.131786 -0.004235 53 O 4.043452 8.047557 7.283708 -0.607421 31.395782 0.52430797E+03 0.12494986E+05 7.798525 7.030273 0.570448 2.229506 0.995607 27.930610 72.523382 0.727056 0.353500 -1.146168 0.000495 0.049290 0.026120 0.055786 0.011044 -0.001254 -0.064778 0.070460 -0.163700 -0.100276 0.034245 0.066031 8.292943 11.809164 0.300160 -0.767245 5.798399 0.049955 7.271266 -0.003889 54 O 10.952393 7.026403 6.501258 -0.695653 48.561053 0.70744140E+03 0.18209745E+05 10.588948 8.265758 0.061399 2.033119 0.996656 30.091232 81.777511 0.657032 0.362165 -1.136792 0.022636 0.007033 0.043746 0.049755 -0.000348 0.036093 -0.015312 -0.130044 0.083703 -0.090144 0.029114 0.061030 12.520311 11.357651 4.237808 3.108513 11.955950 6.155218 14.247331 -0.003589 55 O 3.331636 8.550824 4.261427 -0.635047 32.719657 0.55326544E+03 0.13415259E+05 8.077435 7.284957 0.268632 2.115408 0.996571 28.795536 76.377729 0.702245 0.359709 -1.136785 0.003614 0.042981 -0.025508 0.050111 0.054800 -0.035650 0.025983 -0.058614 0.104776 -0.094532 0.042716 0.051815 8.571401 8.214842 2.492380 -0.159287 11.893543 0.014730 5.605817 -0.005268 56 O 5.423168 9.013920 4.682992 -0.641644 31.472576 0.52592698E+03 0.12564148E+05 7.769870 7.009339 0.585837 2.206665 0.997978 28.843709 75.394787 0.731878 0.350316 -1.146851 -0.001619 0.037604 -0.015403 0.040669 -0.072779 0.006137 0.016003 0.082668 0.166311 -0.113115 0.053764 0.059351 8.208998 11.082959 -2.754716 0.895895 8.069790 -0.616372 5.474243 -0.005258 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.003527 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= 35444 The rms potential error without charges in kcal/mol is= 4.82695 The rms potential error with partial charges in kcal/mol is= 1.06140 The RRMSE value at monopole order= 0.21989 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07418 The RRMSE value at monopole order with cloud penetration is= 0.22254 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37601 The RRMSE value at dipole order= 0.07790 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36233 The RRMSE value at dipole order with cloud penetration= 0.07506 ****************************************************** 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.