50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.567900 0.000000 0.000000 }, { 2.075154 9.973196 0.000000 }, { 3.840280 3.577373 9.521751 }] Yb 7.377593 8.672510 8.032644 1.332375 Yb 7.105741 4.878059 1.489107 1.332376 H 9.560215 5.561916 4.899893 0.117610 H 11.733846 8.783207 5.873968 0.107858 H 2.879192 1.819296 0.157109 0.114516 H 6.563911 0.305158 -0.013330 0.123178 H 11.931056 11.354961 6.937548 0.110223 H 6.039518 11.008849 3.982948 0.125170 H 4.923119 7.988653 4.621858 0.117612 H 2.749488 4.767362 3.647783 0.107858 H 11.604142 11.731273 9.364642 0.114517 H 4.079143 9.668038 0.013330 0.123183 H 2.552278 2.195608 2.584203 0.110224 H 8.443816 2.541720 5.538803 0.125170 C 9.344040 7.768718 6.353864 0.553927 C 10.473241 7.249426 5.539755 -0.006342 C 10.351067 6.048597 4.849428 -0.100311 C 11.650719 7.970878 5.429302 -0.103293 C 5.371088 2.657781 0.172344 0.617919 C 4.808779 1.288082 0.070461 0.005932 C 3.451004 1.089149 0.090457 -0.105649 C 5.641861 0.186195 -0.011426 -0.087071 C 5.722413 10.225116 6.529065 0.557861 C 4.834112 11.043056 5.608311 -0.016337 C 12.186388 11.515093 6.057738 -0.102596 C 5.216193 11.306063 4.296214 -0.082453 C 5.139294 5.781851 3.167887 0.553866 C 4.010093 6.301143 3.981996 -0.006343 C 4.132267 7.501972 4.672323 -0.100296 C 2.832615 5.579691 4.092449 -0.103279 C 9.112246 10.892788 9.349407 0.617933 C 9.674555 12.262487 9.451290 0.005924 C 11.032330 12.461420 9.431294 -0.105651 C 5.001193 9.787001 0.011426 -0.087076 C 8.760921 3.325453 2.992686 0.557828 C 9.649222 2.507513 3.913440 -0.016335 C 2.296946 2.035476 3.464013 -0.102584 C 9.267141 2.244506 5.225537 -0.082441 O 9.526637 8.815775 7.062283 -0.490536 O 8.236068 7.188917 6.352912 -0.481510 O 8.535676 7.195854 9.254190 -0.582679 O 6.467401 2.799056 0.747457 -0.537591 O 6.797956 9.767995 6.052977 -0.516373 O 5.383044 10.013678 7.705001 -0.553880 O 4.956697 4.734794 2.459468 -0.490480 O 6.247266 6.361652 3.168839 -0.481476 O 5.947658 6.354715 0.267561 -0.582679 O 8.015933 10.751513 8.774294 -0.537579 O 7.685378 3.782574 3.468774 -0.516353 O 9.100290 3.536891 1.816750 -0.553867 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 Yb 7.377593 8.672510 8.032644 1.332375 159.543554 0.39380670E+04 0.14520873E+06 21.378497 18.621118 0.202316 1.832731 0.999299 78.493501 203.280394 0.503080 0.330187 -1.247439 -0.029536 -0.025199 0.045016 0.059446 0.162608 -0.051955 -0.003634 0.058446 0.121564 -0.189623 0.029453 0.160170 24.310126 24.936134 -7.701507 5.298182 24.916368 -4.002988 23.077877 0.013410 2 Yb 7.105741 4.878059 1.489107 1.332376 159.540848 0.39379918E+04 0.14520531E+06 21.378287 18.620977 0.202118 1.832679 0.999299 78.492696 203.278024 0.503080 0.330188 -1.247438 0.029512 0.025171 -0.044988 0.059401 0.162586 -0.051957 -0.003645 0.058469 0.121602 -0.189607 0.029453 0.160154 24.309838 24.935689 -7.701307 5.298098 24.916155 -4.002890 23.077669 0.013403 3 H 9.560215 5.561916 4.899893 0.117610 1.051289 0.77116158E+01 0.75679929E+02 1.754229 1.658160 -1.272590 2.280143 0.993955 3.700617 10.661093 0.466801 1.337023 -0.695048 -0.033221 -0.018534 0.001499 0.038071 0.007611 -0.004354 0.003734 0.005589 -0.019909 -0.011395 -0.000156 0.011552 1.787511 2.114201 0.419451 -0.065739 1.812416 0.084392 1.435916 0.000628 4 H 11.733846 8.783207 5.873968 0.107858 1.074333 0.77897067E+01 0.76832175E+02 1.787096 1.669466 -1.452644 2.185051 0.992434 3.890710 11.329722 0.462827 1.341731 -0.692692 0.001218 0.030659 0.016686 0.034927 0.001808 -0.001039 0.009646 -0.001093 -0.010103 -0.010918 0.001361 0.009558 1.840832 1.562176 0.163643 -0.031304 2.356164 0.445360 1.604156 0.000693 5 H 2.879192 1.819296 0.157109 0.114516 1.090007 0.78687251E+01 0.76466263E+02 1.707164 1.607722 -1.003065 2.401093 0.998048 3.406274 9.301912 0.511672 1.231825 -0.720065 -0.026556 0.025883 0.004028 0.037301 -0.004748 0.003305 0.002790 0.007463 -0.040411 -0.014604 0.001708 0.012896 1.746261 1.720007 -0.363469 -0.111273 2.060438 0.100231 1.458338 -0.000004 6 H 6.563911 0.305158 -0.013330 0.123178 1.022709 0.73201148E+01 0.69179420E+02 1.580868 1.509535 -0.860696 2.477954 0.999396 3.144604 8.201451 0.555197 1.167347 -0.737002 0.040618 0.001974 0.000870 0.040675 -0.003746 -0.001180 -0.001276 0.014764 -0.047745 -0.016083 -0.000175 0.016258 1.595733 2.072000 0.134210 -0.006558 1.430507 0.041927 1.284693 -0.000160 7 H 11.931056 11.354961 6.937548 0.110223 0.997611 0.70797502E+01 0.68102333E+02 1.702225 1.594097 -1.175228 2.319690 0.995571 3.681168 10.546218 0.473063 1.345993 -0.692944 -0.012655 -0.007087 0.032720 0.035791 -0.002645 -0.006208 -0.005327 0.016636 0.018326 -0.013868 0.001753 0.012116 1.750459 1.495886 -0.025742 -0.268135 1.450643 -0.108589 2.304849 0.000431 8 H 6.039518 11.008849 3.982948 0.125170 1.039399 0.75787581E+01 0.72957006E+02 1.663020 1.587915 -0.850403 2.484736 0.999428 3.264064 8.870291 0.509975 1.247636 -0.717806 0.037318 -0.009945 -0.015153 0.041487 -0.005569 -0.009637 -0.001312 0.017733 0.005550 -0.012786 -0.002781 0.015568 1.678829 2.012227 -0.262174 -0.214498 1.479415 0.016461 1.544843 0.000574 9 H 4.923119 7.988653 4.621858 0.117612 1.051215 0.77109414E+01 0.75671788E+02 1.754168 1.658105 -1.272434 2.280225 0.993957 3.700470 10.660623 0.466801 1.337051 -0.695043 0.033223 0.018532 -0.001501 0.038072 0.007607 -0.004359 0.003736 0.005594 -0.019910 -0.011399 -0.000151 0.011550 1.787448 2.114125 0.419430 -0.065738 1.812348 0.084384 1.435870 0.000626 10 H 2.749488 4.767362 3.647783 0.107858 1.074259 0.77890313E+01 0.76823847E+02 1.787023 1.669402 -1.452513 2.185123 0.992435 3.890530 11.329075 0.462832 1.341744 -0.692690 -0.001214 -0.030659 -0.016690 0.034929 0.001806 -0.001044 0.009649 -0.001090 -0.010098 -0.010922 0.001363 0.009558 1.840755 1.562113 0.163628 -0.031302 2.356056 0.445335 1.604096 0.000691 11 H 11.604142 11.731273 9.364642 0.114517 1.090058 0.78691970E+01 0.76472071E+02 1.707221 1.607772 -1.003161 2.401045 0.998047 3.406371 9.302281 0.511663 1.231827 -0.720064 0.026557 -0.025881 -0.004028 0.037300 -0.004747 0.003307 0.002790 0.007464 -0.040407 -0.014604 0.001708 0.012896 1.746321 1.720066 -0.363488 -0.111280 2.060513 0.100237 1.458382 -0.000004 12 H 4.079143 9.668038 0.013330 0.123183 1.022724 0.73202454E+01 0.69180966E+02 1.580882 1.509547 -0.860741 2.477932 0.999396 3.144628 8.201533 0.555196 1.167344 -0.737003 -0.040618 -0.001973 -0.000868 0.040675 -0.003748 -0.001180 -0.001277 0.014765 -0.047745 -0.016083 -0.000176 0.016259 1.595747 2.072020 0.134210 -0.006558 1.430518 0.041928 1.284703 -0.000161 13 H 2.552278 2.195608 2.584203 0.110224 0.997550 0.70791945E+01 0.68095588E+02 1.702157 1.594037 -1.175092 2.319761 0.995572 3.680999 10.545593 0.473072 1.345997 -0.692944 0.012654 0.007089 -0.032721 0.035792 -0.002646 -0.006205 -0.005330 0.016636 0.018326 -0.013870 0.001757 0.012113 1.750388 1.495827 -0.025740 -0.268117 1.450589 -0.108585 2.304747 0.000430 14 H 8.443816 2.541720 5.538803 0.125170 1.039337 0.75781702E+01 0.72949817E+02 1.662948 1.587850 -0.850303 2.484789 0.999428 3.263938 8.869810 0.509989 1.247630 -0.717808 -0.037319 0.009947 0.015150 0.041487 -0.005573 -0.009633 -0.001315 0.017735 0.005549 -0.012790 -0.002776 0.015566 1.678755 2.012135 -0.262158 -0.214483 1.479356 0.016460 1.544775 0.000576 15 C 9.344040 7.768718 6.353864 0.553927 23.489796 0.26436033E+03 0.55370387E+04 7.543399 5.746670 -0.048975 2.037169 0.999501 22.596699 63.112896 0.624248 0.468455 -1.024234 -0.043512 0.023587 0.014712 0.051634 -0.009494 0.056643 -0.068910 -0.067548 0.099534 -0.085891 -0.023991 0.109882 8.728707 10.659086 -0.827983 -3.364053 7.570866 2.965410 7.956170 -0.007971 16 C 10.473241 7.249426 5.539755 -0.006342 35.376759 0.41396152E+03 0.95295179E+04 9.276566 6.716066 0.105503 2.046865 0.999313 26.485744 73.210764 0.651169 0.408603 -1.078703 0.030629 -0.010718 -0.028723 0.043336 -0.002078 0.010310 -0.009097 -0.004543 0.006321 -0.012691 -0.002658 0.015349 11.040087 13.355719 -0.545531 -4.751700 10.437153 3.908742 9.327390 0.013468 17 C 10.351067 6.048597 4.849428 -0.100311 32.679895 0.42853315E+03 0.10084080E+05 9.002655 7.002454 -0.060793 1.960337 0.999353 29.282451 85.474475 0.606606 0.429089 -1.051491 0.020779 0.013021 -0.003940 0.024836 0.001799 0.012881 -0.020835 0.017951 -0.011966 -0.029021 0.006506 0.022515 10.075886 10.951448 -0.231467 -3.096449 10.841804 3.963247 8.434405 0.006754 18 C 11.650719 7.970878 5.429302 -0.103293 33.307989 0.43724700E+03 0.10353908E+05 9.152211 7.100628 -0.166234 1.923232 0.999129 29.659459 87.200503 0.598178 0.432412 -1.048161 -0.003543 -0.021277 -0.019931 0.029369 -0.012828 0.017466 -0.007512 -0.028242 0.029353 -0.029249 0.002149 0.027100 10.252791 12.906796 0.850221 -3.624510 10.022636 2.629057 7.828941 0.007185 19 C 5.371088 2.657781 0.172344 0.617919 23.191298 0.23923981E+03 0.49090411E+04 7.573694 5.543152 -0.125054 2.029685 0.999246 21.872982 61.348283 0.619771 0.481628 -1.012664 0.020376 0.064626 0.008693 0.068318 -0.020427 -0.078776 0.012211 0.046295 0.217503 -0.072168 -0.049612 0.121780 8.982871 7.888029 1.690745 2.176470 13.051345 -0.259607 6.009241 -0.005347 20 C 4.808779 1.288082 0.070461 0.005932 34.930414 0.41528668E+03 0.95752071E+04 9.270049 6.774146 0.075165 2.041071 0.999294 26.353925 73.092107 0.641082 0.414374 -1.074081 -0.019936 -0.045456 0.001274 0.049652 -0.004444 0.009756 -0.004050 0.007903 0.112487 -0.024697 -0.014927 0.039624 11.224292 10.311591 2.731547 -0.212703 18.299080 1.054227 5.062204 0.050689 21 C 3.451004 1.089149 0.090457 -0.105649 31.238289 0.41029989E+03 0.95187276E+04 8.649238 6.798115 0.154678 2.030917 0.999758 28.686014 82.236372 0.625060 0.422383 -1.059179 0.005115 -0.024289 -0.000437 0.024826 -0.022438 0.005451 0.005738 0.019965 0.048141 -0.033797 0.015425 0.018372 9.748288 10.055057 2.256469 -0.499403 14.112242 0.921034 5.077566 0.006776 22 C 5.641861 0.186195 -0.011426 -0.087071 30.732332 0.39451153E+03 0.90381191E+04 8.496932 6.620570 0.180019 2.041905 0.999727 28.087805 79.298761 0.641690 0.416641 -1.065747 -0.023464 -0.011971 0.007426 0.027368 -0.008272 0.002227 -0.001326 0.049325 0.032511 -0.031453 0.010294 0.021158 9.627000 8.941702 1.073964 -0.195250 15.109373 1.244510 4.829925 0.014785 23 C 5.722413 10.225116 6.529065 0.557861 23.826544 0.26564067E+03 0.55669754E+04 7.628360 5.764272 -0.019837 2.047778 0.999347 22.606744 63.025259 0.623097 0.469057 -1.024568 0.034124 -0.012689 0.035829 0.051080 0.071849 0.002567 0.055452 -0.053848 -0.105717 -0.083426 -0.026699 0.110125 8.977407 10.209862 -3.519050 2.185082 6.998949 -2.537808 9.723410 -0.004301 24 C 4.834112 11.043056 5.608311 -0.016337 35.136918 0.43296379E+03 0.10091493E+05 9.300289 6.921232 0.074860 2.036439 0.999314 26.910461 75.141329 0.633367 0.414903 -1.073299 -0.021877 0.020610 -0.025933 0.039697 0.009284 -0.001151 0.005959 0.002380 -0.003203 -0.011553 0.000758 0.010795 11.055729 11.767359 -4.401892 2.000948 9.167345 -4.008517 12.232482 0.004371 25 C 12.186388 11.515093 6.057738 -0.102596 32.097429 0.43395055E+03 0.10245564E+05 8.918611 7.073314 -0.025913 1.971839 0.999400 29.326878 85.798065 0.600031 0.432351 -1.049309 -0.005254 0.001998 -0.027576 0.028143 0.021696 -0.006395 0.001149 -0.006581 0.016262 -0.025670 0.005654 0.020016 9.924730 10.745811 -3.673508 0.495051 8.305984 -2.486334 10.722395 0.008473 26 C 5.216193 11.306063 4.296214 -0.082453 30.310622 0.40628766E+03 0.94065916E+04 8.493369 6.773722 0.161757 2.037972 0.999741 28.417837 81.500405 0.624676 0.423499 -1.058023 -0.015368 0.018438 0.003470 0.024252 0.013332 -0.012482 0.012550 0.004520 -0.067695 -0.032789 0.007927 0.024862 9.410301 8.992714 -2.715464 0.806071 7.783707 -3.420859 11.454482 0.015723 27 C 5.139294 5.781851 3.167887 0.553866 23.488634 0.26434586E+03 0.55366478E+04 7.543107 5.746477 -0.048971 2.037193 0.999500 22.595900 63.109718 0.624266 0.468449 -1.024239 0.043504 -0.023580 -0.014704 0.051622 -0.009480 0.056626 -0.068877 -0.067534 0.099469 -0.085867 -0.023964 0.109831 8.728350 10.658634 -0.827907 -3.363858 7.570583 2.965264 7.955833 -0.007969 28 C 4.010093 6.301143 3.981996 -0.006343 35.375957 0.41395268E+03 0.95292531E+04 9.276428 6.715994 0.105574 2.046891 0.999313 26.485361 73.209209 0.651174 0.408603 -1.078704 -0.030625 0.010716 0.028720 0.043331 -0.002070 0.010308 -0.009084 -0.004536 0.006303 -0.012687 -0.002645 0.015332 11.039909 13.355525 -0.545551 -4.751641 10.436950 3.908658 9.327252 0.013457 29 C 4.132267 7.501972 4.672323 -0.100296 32.678894 0.42851849E+03 0.10083633E+05 9.002443 7.002311 -0.060692 1.960377 0.999353 29.281783 85.471677 0.606616 0.429086 -1.051495 -0.020772 -0.013024 0.003940 0.024831 0.001797 0.012870 -0.020830 0.017970 -0.011988 -0.029017 0.006510 0.022506 10.075637 10.951212 -0.231488 -3.096398 10.841490 3.963123 8.434208 0.006748 30 C 2.832615 5.579691 4.092449 -0.103279 33.307049 0.43723298E+03 0.10353481E+05 9.152029 7.100505 -0.166174 1.923260 0.999128 29.658812 87.197880 0.598185 0.432411 -1.048163 0.003545 0.021276 0.019924 0.029363 -0.012833 0.017452 -0.007502 -0.028241 0.029373 -0.029245 0.002157 0.027088 10.252578 12.906525 0.850151 -3.624454 10.022403 2.628999 7.828806 0.007181 31 C 9.112246 10.892788 9.349407 0.617933 23.191887 0.23924644E+03 0.49092199E+04 7.573875 5.543272 -0.125053 2.029675 0.999246 21.873354 61.349953 0.619756 0.481635 -1.012659 -0.020378 -0.064630 -0.008690 0.068321 -0.020430 -0.078796 0.012215 0.046309 0.217579 -0.072187 -0.049629 0.121816 8.983094 7.888210 1.690808 2.176522 13.051702 -0.259602 6.009370 -0.005334 32 C 9.674555 12.262487 9.451290 0.005924 34.930897 0.41529318E+03 0.95753932E+04 9.270105 6.774180 0.075148 2.041062 0.999294 26.354200 73.092982 0.641083 0.414372 -1.074083 0.019935 0.045455 -0.001274 0.049651 -0.004442 0.009744 -0.004045 0.007900 0.112484 -0.024693 -0.014924 0.039618 11.224357 10.311667 2.731549 -0.212711 18.299176 1.054235 5.062229 0.050688 33 C 11.032330 12.461420 9.431294 -0.105651 31.238512 0.41030295E+03 0.95188197E+04 8.649270 6.798130 0.154677 2.030914 0.999758 28.686227 82.237169 0.625061 0.422382 -1.059180 -0.005113 0.024292 0.000430 0.024828 -0.022438 0.005456 0.005742 0.019970 0.048140 -0.033800 0.015425 0.018375 9.748328 10.055101 2.256450 -0.499412 14.112302 0.921051 5.077582 0.006773 34 C 5.001193 9.787001 0.011426 -0.087076 30.732622 0.39451619E+03 0.90382488E+04 8.496951 6.620585 0.180025 2.041902 0.999727 28.088054 79.299454 0.641693 0.416638 -1.065750 0.023464 0.011973 -0.007417 0.027366 -0.008275 0.002225 -0.001335 0.049326 0.032486 -0.031451 0.010287 0.021164 9.627018 8.941745 1.073949 -0.195255 15.109375 1.244505 4.829934 0.014785 35 C 8.760921 3.325453 2.992686 0.557828 23.825332 0.26562559E+03 0.55665708E+04 7.628070 5.764082 -0.019827 2.047800 0.999347 22.605965 63.022229 0.623113 0.469053 -1.024572 -0.034117 0.012682 -0.035828 0.051073 0.071829 0.002559 0.055443 -0.053814 -0.105666 -0.083411 -0.026677 0.110089 8.977039 10.209412 -3.518860 2.184925 6.998668 -2.537665 9.723036 -0.004302 36 C 9.649222 2.507513 3.913440 -0.016335 35.136275 0.43295603E+03 0.10091253E+05 9.300164 6.921160 0.074932 2.036464 0.999314 26.910128 75.139856 0.633373 0.414902 -1.073301 0.021876 -0.020606 0.025931 0.039694 0.009275 -0.001157 0.005956 0.002388 -0.003186 -0.011550 0.000768 0.010782 11.055572 11.767183 -4.401836 2.000956 9.167239 -4.008465 12.232295 0.004375 37 C 2.296946 2.035476 3.464013 -0.102584 32.096538 0.43393639E+03 0.10245127E+05 8.918406 7.073168 -0.025810 1.971879 0.999400 29.326252 85.795291 0.600042 0.432348 -1.049313 0.005252 -0.001995 0.027573 0.028140 0.021694 -0.006392 0.001138 -0.006581 0.016270 -0.025666 0.005650 0.020016 9.924494 10.745550 -3.673420 0.495076 8.305794 -2.486285 10.722139 0.008474 38 C 9.267141 2.244506 5.225537 -0.082441 30.309907 0.40627644E+03 0.94062537E+04 8.493212 6.773612 0.161844 2.038008 0.999741 28.417313 81.498180 0.624685 0.423497 -1.058025 0.015367 -0.018432 -0.003472 0.024247 0.013320 -0.012477 0.012545 0.004521 -0.067708 -0.032782 0.007930 0.024852 9.410125 8.992538 -2.715422 0.806101 7.783588 -3.420805 11.454247 0.015731 39 O 9.526637 8.815775 7.062283 -0.490536 32.958135 0.52427708E+03 0.12497542E+05 8.166303 7.110547 0.452482 2.210703 0.997808 26.710317 69.427031 0.710503 0.361640 -1.139346 0.033358 -0.003737 -0.031366 0.045940 0.013148 0.022559 0.025355 -0.061798 0.018137 -0.044119 -0.007043 0.051162 8.921777 6.964124 -0.113749 -1.210219 10.442758 4.002984 9.358449 0.189766 40 O 8.236068 7.188917 6.352912 -0.481510 27.151733 0.43547572E+03 0.99099498E+04 7.054519 6.399460 0.776178 2.318632 0.999151 26.053761 66.163579 0.763211 0.352658 -1.146551 0.033721 -0.011577 -0.048011 0.059801 0.024286 0.017835 -0.013277 0.019348 -0.017069 -0.037513 0.006645 0.030867 7.377250 10.099336 1.230648 -0.654745 6.183650 0.540454 5.848765 0.182488 41 O 8.535676 7.195854 9.254190 -0.582679 42.735688 0.62383908E+03 0.15537208E+05 9.702335 7.741270 0.286020 2.130544 0.997481 28.240333 75.120118 0.682688 0.360233 -1.140040 0.048067 -0.037262 0.044696 0.075476 -0.039928 -0.016974 -0.009835 0.014549 0.077848 -0.057647 0.022143 0.035505 11.203120 7.679455 -3.053022 2.150628 15.636265 -4.672517 10.293639 0.128993 42 O 6.467401 2.799056 0.747457 -0.537591 32.588240 0.47914355E+03 0.11171401E+05 8.033863 6.723700 0.481451 2.216279 0.997986 26.750710 68.844722 0.742475 0.353820 -1.145189 -0.029104 -0.026339 -0.003473 0.039406 0.002215 0.011389 0.002313 0.084655 0.113084 -0.061274 0.017171 0.044103 8.886261 10.946624 2.275406 3.949383 7.857221 1.887638 7.854939 0.095317 43 O 6.797956 9.767995 6.052977 -0.516373 30.464356 0.46326114E+03 0.10711492E+05 7.694158 6.613084 0.550100 2.238363 0.998040 26.609391 68.217969 0.748287 0.354008 -1.144926 -0.012884 0.035488 -0.028197 0.047122 -0.005141 -0.027459 0.032061 0.029638 -0.065082 -0.051060 0.004901 0.046159 8.491311 11.925186 -3.490044 0.502808 6.985341 -0.420548 6.563408 0.143538 44 O 5.383044 10.013678 7.705001 -0.553880 28.309729 0.43463598E+03 0.98584149E+04 7.140465 6.281790 0.970809 2.362769 0.999725 26.612272 66.856520 0.793144 0.340465 -1.159926 -0.006358 0.054661 -0.033789 0.064575 0.034056 -0.006520 0.009735 -0.018788 0.087975 -0.051514 0.019431 0.032083 7.633791 7.018074 -0.710886 0.128007 5.472928 -1.308641 10.410372 0.100576 45 O 4.956697 4.734794 2.459468 -0.490480 32.955406 0.52422346E+03 0.12496041E+05 8.166288 7.110544 0.452226 2.210644 0.997807 26.707909 69.421903 0.710444 0.361677 -1.139308 -0.033453 0.003736 0.031391 0.046027 0.013259 0.022521 0.025370 -0.061432 0.017702 -0.043905 -0.007211 0.051116 8.921757 6.964114 -0.113727 -1.210201 10.442733 4.002957 9.358423 0.189805 46 O 6.247266 6.361652 3.168839 -0.481476 27.150706 0.43545618E+03 0.99094598E+04 7.054693 6.399618 0.775971 2.318582 0.999151 26.051886 66.160108 0.763143 0.352691 -1.146516 -0.033759 0.011643 0.048066 0.059880 0.024278 0.017812 -0.013077 0.019116 -0.017087 -0.037330 0.006490 0.030840 7.377434 10.099574 1.230672 -0.654762 6.183808 0.540485 5.848921 0.182500 47 O 5.947658 6.354715 0.267561 -0.582679 42.736580 0.62385658E+03 0.15537689E+05 9.702237 7.741198 0.286038 2.130551 0.997481 28.241037 75.121091 0.682718 0.360216 -1.140058 -0.048075 0.037251 -0.044697 0.075476 -0.039995 -0.017043 -0.009869 0.014496 0.077931 -0.057749 0.022172 0.035577 11.202996 7.679360 -3.052978 2.150585 15.636117 -4.672449 10.293510 0.129033 48 O 8.015933 10.751513 8.774294 -0.537579 32.587968 0.47913901E+03 0.11171228E+05 8.033632 6.723517 0.481518 2.216306 0.997985 26.751150 68.844835 0.742513 0.353804 -1.145206 0.029099 0.026294 0.003478 0.039373 0.002256 0.011367 0.002381 0.084796 0.113207 -0.061370 0.017237 0.044133 8.885993 10.946318 2.275320 3.949249 7.856955 1.887567 7.854707 0.095337 49 O 7.685378 3.782574 3.468774 -0.516353 30.463355 0.46324202E+03 0.10711006E+05 7.694333 6.613234 0.549912 2.238321 0.998039 26.607651 68.214738 0.748226 0.354039 -1.144894 0.012900 -0.035520 0.028266 0.047192 -0.005142 -0.027471 0.031984 0.029633 -0.064500 -0.050904 0.004791 0.046113 8.491509 11.925446 -3.490122 0.502843 6.985499 -0.420570 6.563582 0.143507 50 O 9.100290 3.536891 1.816750 -0.553867 28.308791 0.43461783E+03 0.98579377E+04 7.140519 6.281838 0.970666 2.362735 0.999725 26.610942 66.853781 0.793104 0.340484 -1.159905 0.006410 -0.054694 0.033797 0.064612 0.033965 -0.006564 0.009748 -0.018632 0.087795 -0.051392 0.019370 0.032021 7.633852 7.018136 -0.710892 0.127996 5.472965 -1.308644 10.410453 0.100562 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.933768 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= 14178 The rms potential error without charges in kcal/mol is= 6.32826 The rms potential error with partial charges in kcal/mol is= 1.07045 The RRMSE value at monopole order= 0.16915 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.08139 The RRMSE value at monopole order with cloud penetration is= 0.17088 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35366 The RRMSE value at dipole order= 0.05589 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33326 The RRMSE value at dipole order with cloud penetration= 0.05266 ****************************************************** 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.